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 1o4s_1_B DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHMV SRRISEIPIS KTMELDAKAK ALIKKGEDVI NLTAGEPDFP DATA SEQUENCE TPEPVVEEAV RFLQKGEVKY TDPRGIYELR EGIAKRIGER YKKDISPDQV DATA SEQUENCE VVTNGAKQAL FNAFMALLDP GDEVIVFSPV WVSYIPQIIL AGGTVNVVET DATA SEQUENCE FMSKNFQPSL EEVEGLLVGK TKAVLINSPN NPTGVVYRRE FLEGLVRLAK DATA SEQUENCE KRNFYIISDE VYDSLVYTDE FTSILDVSEG FDRIVYINGF SKSHSMTGWR DATA SEQUENCE VGYLISSEKV ATAVSKIQSH TTSCINTVAQ YAALKALEVD NSYMVQTFKE DATA SEQUENCE RKNFVVERLK KMGVKFVEPE GAFYLFFKVR GDDVKFCERL LEEKKVALVP DATA SEQUENCE GSAFLKPGFV RLSFATSIER LTEALDRIED FLNS 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.412 176.600 -0.313 0.000 0.988 -7 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 -7 K CB 0.000 32.384 32.500 -0.193 0.000 1.064 -6 I N 2.037 122.350 120.570 -0.428 0.000 2.500 -6 I HA 0.304 4.473 4.170 -0.001 0.000 0.286 -6 I C -0.837 174.954 176.117 -0.543 0.000 1.063 -6 I CA -0.790 60.264 61.300 -0.410 0.000 1.062 -6 I CB 1.716 39.587 38.000 -0.215 0.000 1.223 -6 I HN 0.425 nan 8.210 nan 0.000 0.435 -5 H N 5.131 124.037 119.070 -0.273 0.000 2.459 -5 H HA 0.518 5.073 4.556 -0.002 0.000 0.332 -5 H C -0.727 174.246 175.328 -0.592 0.000 1.094 -5 H CA -0.439 55.423 56.048 -0.310 0.000 1.224 -5 H CB 1.539 31.220 29.762 -0.134 0.000 1.449 -5 H HN 0.478 nan 8.280 nan 0.000 0.484 -4 H N 2.488 121.344 119.070 -0.356 0.000 2.569 -4 H HA 0.347 4.902 4.556 -0.001 0.000 0.357 -4 H C -0.043 174.713 175.328 -0.954 0.000 1.153 -4 H CA -0.519 55.233 56.048 -0.494 0.000 1.193 -4 H CB 1.985 31.575 29.762 -0.285 0.000 1.602 -4 H HN 0.665 nan 8.280 nan 0.000 0.523 -3 H N 1.665 120.591 119.070 -0.239 0.000 2.679 -3 H HA 0.286 4.841 4.556 -0.002 0.000 0.360 -3 H C -0.360 174.682 175.328 -0.477 0.000 1.105 -3 H CA -0.614 55.253 56.048 -0.301 0.000 1.196 -3 H CB 2.065 31.733 29.762 -0.156 0.000 1.636 -3 H HN 0.637 nan 8.280 nan 0.000 0.531 -2 H N 1.791 120.858 119.070 -0.004 0.000 2.538 -2 H HA 0.229 4.784 4.556 -0.002 0.000 0.353 -2 H C -0.319 174.795 175.328 -0.357 0.000 1.109 -2 H CA -0.638 55.325 56.048 -0.141 0.000 1.192 -2 H CB 1.633 31.293 29.762 -0.170 0.000 1.555 -2 H HN 0.633 nan 8.280 nan 0.000 0.518 -1 H N 1.373 120.341 119.070 -0.168 0.000 2.551 -1 H HA 0.174 4.729 4.556 -0.000 0.000 0.358 -1 H C 0.109 175.164 175.328 -0.455 0.000 1.151 -1 H CA 0.065 55.997 56.048 -0.193 0.000 1.374 -1 H CB 0.745 30.465 29.762 -0.071 0.000 1.473 -1 H HN 0.507 nan 8.280 nan 0.000 0.574 0 H N 3.250 122.427 119.070 0.177 0.000 2.675 0 H HA 0.169 4.724 4.556 -0.002 0.000 0.258 0 H C -0.386 174.995 175.328 0.089 0.000 1.271 0 H CA -0.527 55.585 56.048 0.106 0.000 1.462 0 H CB 0.252 30.055 29.762 0.067 0.000 1.467 0 H HN 0.404 nan 8.280 nan 0.000 0.501 1 M N 2.813 122.492 119.600 0.132 0.000 2.233 1 M HA 0.230 4.709 4.480 -0.001 0.000 0.355 1 M C 0.806 177.147 176.300 0.068 0.000 1.191 1 M CA -0.843 54.507 55.300 0.082 0.000 1.101 1 M CB 1.720 34.343 32.600 0.038 0.000 1.592 1 M HN 0.274 nan 8.290 nan 0.000 0.461 2 V N 0.581 120.525 119.914 0.050 0.000 3.093 2 V HA 0.764 4.883 4.120 -0.001 0.000 0.320 2 V C 0.353 176.460 176.094 0.022 0.000 1.093 2 V CA -0.991 61.330 62.300 0.035 0.000 1.016 2 V CB 1.426 33.266 31.823 0.030 0.000 1.096 2 V HN 0.976 nan 8.190 nan 0.000 0.452 3 S N 1.554 117.264 115.700 0.016 0.000 2.560 3 S HA 0.230 4.699 4.470 -0.001 0.000 0.284 3 S C 0.936 175.539 174.600 0.006 0.000 1.327 3 S CA 0.051 58.257 58.200 0.011 0.000 1.055 3 S CB 0.358 63.566 63.200 0.012 0.000 0.868 3 S HN 0.811 nan 8.310 nan 0.000 0.506 4 R N 1.636 122.137 120.500 0.002 0.000 2.127 4 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 4 R C 2.591 178.888 176.300 -0.005 0.000 1.134 4 R CA 1.554 57.652 56.100 -0.003 0.000 0.975 4 R CB -0.430 29.866 30.300 -0.006 0.000 0.865 4 R HN 0.850 nan 8.270 nan 0.000 0.447 5 R N 1.232 121.731 120.500 -0.002 0.000 2.159 5 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 5 R C 1.688 177.982 176.300 -0.009 0.000 1.131 5 R CA 1.387 57.485 56.100 -0.003 0.000 0.982 5 R CB -0.315 29.989 30.300 0.007 0.000 0.868 5 R HN 0.171 nan 8.270 nan 0.000 0.453 6 I N 1.468 122.033 120.570 -0.008 0.000 2.315 6 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 6 I C 2.193 178.297 176.117 -0.021 0.000 1.117 6 I CA 1.060 62.351 61.300 -0.016 0.000 1.404 6 I CB -1.027 36.967 38.000 -0.011 0.000 1.071 6 I HN 0.187 nan 8.210 nan 0.000 0.419 7 S N 0.548 116.239 115.700 -0.015 0.000 2.368 7 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 7 S C 1.766 176.352 174.600 -0.023 0.000 1.030 7 S CA 1.231 59.421 58.200 -0.017 0.000 0.999 7 S CB -0.197 62.997 63.200 -0.011 0.000 0.844 7 S HN 0.471 nan 8.310 nan 0.000 0.459 8 E N 0.311 120.497 120.200 -0.023 0.000 2.401 8 E HA -0.021 4.328 4.350 -0.001 0.000 0.199 8 E C -0.002 176.575 176.600 -0.038 0.000 1.023 8 E CA 0.312 56.696 56.400 -0.028 0.000 0.859 8 E CB -0.115 29.570 29.700 -0.025 0.000 0.780 8 E HN 0.493 nan 8.360 nan 0.000 0.523 9 I N 3.043 123.587 120.570 -0.042 0.000 2.496 9 I HA 0.052 4.221 4.170 -0.001 0.000 0.285 9 I C -1.904 174.175 176.117 -0.063 0.000 1.080 9 I CA -2.115 59.150 61.300 -0.057 0.000 1.404 9 I CB 0.438 38.401 38.000 -0.062 0.000 1.403 9 I HN -0.137 nan 8.210 nan 0.000 0.539 10 P HA 0.099 nan 4.420 nan 0.000 0.266 10 P C -0.344 176.906 177.300 -0.084 0.000 1.195 10 P CA 0.093 63.146 63.100 -0.077 0.000 0.768 10 P CB 0.441 32.086 31.700 -0.092 0.000 0.838 11 I N 0.703 121.230 120.570 -0.070 0.000 2.634 11 I HA -0.004 4.166 4.170 -0.001 0.000 0.284 11 I C 1.350 177.414 176.117 -0.088 0.000 1.124 11 I CA -0.085 61.174 61.300 -0.068 0.000 1.417 11 I CB 0.216 38.188 38.000 -0.048 0.000 1.396 11 I HN 0.328 nan 8.210 nan 0.000 0.571 12 S N 3.677 119.323 115.700 -0.089 0.000 2.515 12 S HA 0.027 4.496 4.470 -0.001 0.000 0.285 12 S C 0.845 175.393 174.600 -0.085 0.000 1.265 12 S CA -0.197 57.941 58.200 -0.103 0.000 1.079 12 S CB 0.162 63.310 63.200 -0.087 0.000 0.877 12 S HN 0.476 nan 8.310 nan 0.000 0.493 13 K N 3.106 123.443 120.400 -0.105 0.000 2.444 13 K HA 0.152 4.472 4.320 -0.001 0.000 0.193 13 K C 1.473 178.036 176.600 -0.062 0.000 1.024 13 K CA 0.326 56.567 56.287 -0.076 0.000 1.077 13 K CB 0.309 32.760 32.500 -0.082 0.000 0.833 13 K HN 0.508 nan 8.250 nan 0.000 0.517 14 T N -0.533 113.976 114.554 -0.075 0.000 2.954 14 T HA 0.218 4.567 4.350 -0.001 0.000 0.252 14 T C 1.296 175.978 174.700 -0.030 0.000 0.983 14 T CA -0.069 61.998 62.100 -0.055 0.000 0.941 14 T CB 0.116 68.928 68.868 -0.094 0.000 1.141 14 T HN 0.029 nan 8.240 nan 0.000 0.500 15 M N 0.808 120.386 119.600 -0.037 0.000 2.229 15 M HA -0.032 4.448 4.480 -0.001 0.000 0.264 15 M C 1.823 178.116 176.300 -0.011 0.000 1.063 15 M CA 1.565 56.851 55.300 -0.024 0.000 1.114 15 M CB 0.034 32.615 32.600 -0.032 0.000 1.387 15 M HN 0.135 nan 8.290 nan 0.000 0.420 16 E N 0.193 120.387 120.200 -0.010 0.000 2.076 16 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 16 E C 1.830 178.433 176.600 0.005 0.000 0.979 16 E CA 1.005 57.403 56.400 -0.002 0.000 0.807 16 E CB -0.231 29.468 29.700 -0.002 0.000 0.761 16 E HN 0.414 nan 8.360 nan 0.000 0.454 17 L N 1.054 122.282 121.223 0.009 0.000 2.093 17 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 17 L C 1.541 178.425 176.870 0.023 0.000 1.085 17 L CA 1.001 55.852 54.840 0.019 0.000 0.755 17 L CB -0.203 41.873 42.059 0.028 0.000 0.904 17 L HN 0.126 nan 8.230 nan 0.000 0.435 18 D N -0.027 120.385 120.400 0.021 0.000 2.117 18 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 18 D C 2.235 178.547 176.300 0.020 0.000 0.982 18 D CA 1.404 55.419 54.000 0.026 0.000 0.828 18 D CB -0.015 40.800 40.800 0.025 0.000 0.967 18 D HN 0.309 nan 8.370 nan 0.000 0.464 19 A N 1.309 124.137 122.820 0.012 0.000 1.933 19 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 19 A C 2.068 179.659 177.584 0.011 0.000 1.175 19 A CA 1.308 53.351 52.037 0.009 0.000 0.628 19 A CB -0.322 18.681 19.000 0.005 0.000 0.814 19 A HN 0.121 nan 8.150 nan 0.000 0.444 20 K N -0.331 120.076 120.400 0.012 0.000 2.026 20 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 20 K C 2.385 178.993 176.600 0.013 0.000 1.048 20 K CA 1.119 57.413 56.287 0.011 0.000 0.929 20 K CB -0.358 32.149 32.500 0.011 0.000 0.713 20 K HN 0.435 nan 8.250 nan 0.000 0.439 21 A N 2.143 124.973 122.820 0.018 0.000 1.865 21 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 21 A C 1.962 179.557 177.584 0.019 0.000 1.191 21 A CA 1.728 53.777 52.037 0.021 0.000 0.623 21 A CB -0.400 18.619 19.000 0.031 0.000 0.826 21 A HN 0.216 nan 8.150 nan 0.000 0.444 22 K N -0.327 120.084 120.400 0.019 0.000 2.103 22 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 22 K C 2.223 178.830 176.600 0.012 0.000 1.048 22 K CA 1.168 57.465 56.287 0.016 0.000 0.930 22 K CB -0.320 32.189 32.500 0.015 0.000 0.716 22 K HN 0.468 nan 8.250 nan 0.000 0.444 23 A N 1.168 123.994 122.820 0.010 0.000 1.929 23 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 23 A C 2.091 179.680 177.584 0.008 0.000 1.176 23 A CA 1.044 53.085 52.037 0.008 0.000 0.628 23 A CB -0.489 18.515 19.000 0.007 0.000 0.816 23 A HN 0.137 nan 8.150 nan 0.000 0.444 24 L N -0.599 120.629 121.223 0.009 0.000 2.046 24 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 24 L C 2.473 179.348 176.870 0.009 0.000 1.077 24 L CA 1.187 56.031 54.840 0.008 0.000 0.747 24 L CB -0.498 41.565 42.059 0.008 0.000 0.896 24 L HN 0.371 nan 8.230 nan 0.000 0.432 25 I N -0.079 120.498 120.570 0.011 0.000 2.099 25 I HA -0.340 3.830 4.170 -0.001 0.000 0.239 25 I C 2.428 178.549 176.117 0.008 0.000 1.066 25 I CA 1.559 62.865 61.300 0.010 0.000 1.324 25 I CB -0.238 37.770 38.000 0.013 0.000 1.037 25 I HN 0.167 nan 8.210 nan 0.000 0.401 26 K N 0.898 121.302 120.400 0.008 0.000 2.360 26 K HA -0.177 4.142 4.320 -0.001 0.000 0.201 26 K C 1.106 177.709 176.600 0.005 0.000 1.046 26 K CA 1.002 57.292 56.287 0.006 0.000 0.940 26 K CB -0.094 32.409 32.500 0.005 0.000 0.748 26 K HN 0.426 nan 8.250 nan 0.000 0.465 27 K N -0.782 119.621 120.400 0.005 0.000 2.681 27 K HA 0.193 4.512 4.320 -0.001 0.000 0.211 27 K C 0.322 176.925 176.600 0.005 0.000 1.075 27 K CA 0.220 56.510 56.287 0.005 0.000 1.141 27 K CB 0.476 32.979 32.500 0.005 0.000 0.896 27 K HN 0.025 nan 8.250 nan 0.000 0.470 28 G N 1.043 109.846 108.800 0.005 0.000 2.176 28 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.252 28 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.252 28 G C -0.647 174.257 174.900 0.006 0.000 1.024 28 G CA -0.061 45.041 45.100 0.005 0.000 0.755 28 G HN 0.481 nan 8.290 nan 0.000 0.507 29 E N 0.054 120.258 120.200 0.007 0.000 2.242 29 E HA 0.338 4.687 4.350 -0.001 0.000 0.275 29 E C -0.497 176.108 176.600 0.008 0.000 1.002 29 E CA -0.733 55.671 56.400 0.007 0.000 0.841 29 E CB 1.318 31.023 29.700 0.007 0.000 1.109 29 E HN 0.168 nan 8.360 nan 0.000 0.394 30 D N 2.072 122.477 120.400 0.009 0.000 2.558 30 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 30 D C -0.914 175.394 176.300 0.013 0.000 1.143 30 D CA -0.330 53.676 54.000 0.010 0.000 1.010 30 D CB -0.137 40.669 40.800 0.010 0.000 1.068 30 D HN -0.030 nan 8.370 nan 0.000 0.511 31 V N 4.463 124.386 119.914 0.015 0.000 2.455 31 V HA 0.173 4.293 4.120 -0.001 0.000 0.273 31 V C 0.841 176.951 176.094 0.026 0.000 1.045 31 V CA -0.442 61.869 62.300 0.019 0.000 0.976 31 V CB 0.901 32.736 31.823 0.020 0.000 0.993 31 V HN 0.324 nan 8.190 nan 0.000 0.475 32 I N 5.445 126.034 120.570 0.032 0.000 2.301 32 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 32 I C 0.442 176.595 176.117 0.060 0.000 1.046 32 I CA 0.033 61.360 61.300 0.045 0.000 1.282 32 I CB 0.538 38.568 38.000 0.049 0.000 1.409 32 I HN 0.500 nan 8.210 nan 0.000 0.484 33 N N 8.109 126.849 118.700 0.067 0.000 2.527 33 N HA 0.295 5.034 4.740 -0.001 0.000 0.236 33 N C -0.367 175.210 175.510 0.112 0.000 0.999 33 N CA -0.302 52.798 53.050 0.083 0.000 0.935 33 N CB 1.097 39.629 38.487 0.074 0.000 1.132 33 N HN 0.596 nan 8.380 nan 0.000 0.511 34 L N 2.952 124.258 121.223 0.138 0.000 3.034 34 L HA 0.184 4.523 4.340 -0.001 0.000 0.245 34 L C 1.470 178.469 176.870 0.214 0.000 1.295 34 L CA -0.045 54.904 54.840 0.181 0.000 1.068 34 L CB -0.037 42.142 42.059 0.199 0.000 1.426 34 L HN 0.493 nan 8.230 nan 0.000 0.531 35 T N -4.073 110.600 114.554 0.198 0.000 3.069 35 T HA 0.295 4.644 4.350 -0.001 0.000 0.252 35 T C 0.956 175.817 174.700 0.269 0.000 1.053 35 T CA 0.045 62.280 62.100 0.226 0.000 0.964 35 T CB 0.349 69.322 68.868 0.175 0.000 1.005 35 T HN 0.210 nan 8.240 nan 0.000 0.532 36 A N 0.889 123.866 122.820 0.261 0.000 2.540 36 A HA 0.547 4.866 4.320 -0.001 0.000 0.239 36 A C 1.419 179.280 177.584 0.461 0.000 1.061 36 A CA 0.113 52.321 52.037 0.285 0.000 0.758 36 A CB -0.209 18.913 19.000 0.205 0.000 0.991 36 A HN 0.557 nan 8.150 nan 0.000 0.502 37 G N 1.255 110.316 108.800 0.435 0.000 3.371 37 G HA2 0.418 4.377 3.960 -0.001 0.000 0.248 37 G HA3 0.418 4.377 3.960 -0.001 0.000 0.248 37 G C 0.176 175.417 174.900 0.569 0.000 1.161 37 G CA 0.380 45.812 45.100 0.553 0.000 0.796 37 G HN 0.920 nan 8.290 nan 0.000 0.539 38 E N 0.148 120.617 120.200 0.448 0.000 2.356 38 E HA 0.481 4.830 4.350 -0.001 0.000 0.275 38 E C -3.210 173.392 176.600 0.003 0.000 0.904 38 E CA -2.386 54.188 56.400 0.290 0.000 0.757 38 E CB 2.064 31.883 29.700 0.199 0.000 1.232 38 E HN -0.144 nan 8.360 nan 0.000 0.442 39 P HA 0.025 nan 4.420 nan 0.000 0.269 39 P C -0.340 177.056 177.300 0.160 0.000 1.215 39 P CA -0.109 62.968 63.100 -0.039 0.000 0.780 39 P CB 0.398 32.137 31.700 0.065 0.000 0.898 40 D N 1.864 122.406 120.400 0.236 0.000 2.690 40 D HA 0.084 4.723 4.640 -0.001 0.000 0.236 40 D C -0.446 175.933 176.300 0.131 0.000 1.218 40 D CA -0.066 54.014 54.000 0.133 0.000 0.829 40 D CB -0.761 40.046 40.800 0.012 0.000 1.009 40 D HN 0.224 nan 8.370 nan 0.000 0.482 41 F N 0.849 120.842 119.950 0.071 0.000 2.523 41 F HA 0.434 4.960 4.527 -0.001 0.000 0.329 41 F C -1.799 174.063 175.800 0.104 0.000 1.061 41 F CA -2.310 55.745 58.000 0.092 0.000 0.967 41 F CB 1.780 40.862 39.000 0.136 0.000 1.218 41 F HN -0.211 nan 8.300 nan 0.000 0.480 42 P HA 0.122 nan 4.420 nan 0.000 0.276 42 P C -0.756 176.700 177.300 0.260 0.000 1.261 42 P CA -0.418 62.802 63.100 0.201 0.000 0.800 42 P CB 0.401 32.183 31.700 0.136 0.000 1.066 43 T N 2.697 117.411 114.554 0.267 0.000 2.908 43 T HA 0.110 4.459 4.350 -0.001 0.000 0.301 43 T C -2.054 172.773 174.700 0.211 0.000 1.019 43 T CA -0.111 62.163 62.100 0.289 0.000 1.152 43 T CB -1.010 68.116 68.868 0.430 0.000 0.966 43 T HN 0.344 nan 8.240 nan 0.000 0.540 44 P HA 0.083 nan 4.420 nan 0.000 0.265 44 P C 0.726 178.087 177.300 0.101 0.000 1.193 44 P CA -0.055 63.132 63.100 0.145 0.000 0.765 44 P CB 0.562 32.348 31.700 0.143 0.000 0.823 45 E N 5.633 125.887 120.200 0.090 0.000 2.118 45 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 45 E C -0.823 175.807 176.600 0.048 0.000 0.992 45 E CA 2.076 58.519 56.400 0.071 0.000 0.804 45 E CB -1.704 28.029 29.700 0.056 0.000 0.741 45 E HN 0.431 nan 8.360 nan 0.000 0.458 46 P HA -0.119 nan 4.420 nan 0.000 0.218 46 P C 1.241 178.532 177.300 -0.015 0.000 1.149 46 P CA 0.925 64.033 63.100 0.012 0.000 0.817 46 P CB 0.109 31.816 31.700 0.011 0.000 0.785 47 V N -0.620 119.271 119.914 -0.039 0.000 2.323 47 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 47 V C 2.457 178.512 176.094 -0.064 0.000 1.041 47 V CA 1.567 63.791 62.300 -0.128 0.000 1.025 47 V CB -1.249 30.438 31.823 -0.226 0.000 0.656 47 V HN -0.045 nan 8.190 nan 0.000 0.451 48 V N 0.229 120.172 119.914 0.049 0.000 2.282 48 V HA -0.337 3.782 4.120 -0.001 0.000 0.249 48 V C 2.460 178.614 176.094 0.100 0.000 1.057 48 V CA 2.396 64.780 62.300 0.141 0.000 1.032 48 V CB -0.753 31.160 31.823 0.150 0.000 0.645 48 V HN 0.627 nan 8.190 nan 0.000 0.447 49 E N -0.273 119.963 120.200 0.060 0.000 2.051 49 E HA -0.290 4.059 4.350 -0.001 0.000 0.192 49 E C 2.250 178.878 176.600 0.047 0.000 0.991 49 E CA 1.471 57.900 56.400 0.049 0.000 0.799 49 E CB -0.179 29.540 29.700 0.032 0.000 0.748 49 E HN 0.629 nan 8.360 nan 0.000 0.449 50 E N 1.144 121.359 120.200 0.026 0.000 2.085 50 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 50 E C 1.848 178.494 176.600 0.076 0.000 0.994 50 E CA 1.503 57.919 56.400 0.027 0.000 0.801 50 E CB -0.248 29.441 29.700 -0.018 0.000 0.743 50 E HN 0.234 nan 8.360 nan 0.000 0.453 51 A N 0.046 122.916 122.820 0.084 0.000 1.902 51 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 51 A C 2.521 180.241 177.584 0.227 0.000 1.181 51 A CA 1.691 53.844 52.037 0.193 0.000 0.623 51 A CB -0.764 18.412 19.000 0.293 0.000 0.818 51 A HN 0.210 nan 8.150 nan 0.000 0.443 52 V N 0.040 120.048 119.914 0.157 0.000 2.358 52 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 52 V C 2.645 178.781 176.094 0.071 0.000 1.047 52 V CA 2.207 64.571 62.300 0.108 0.000 1.035 52 V CB -0.809 31.061 31.823 0.079 0.000 0.658 52 V HN 0.680 nan 8.190 nan 0.000 0.452 53 R N -0.500 120.041 120.500 0.069 0.000 2.083 53 R HA -0.224 4.115 4.340 -0.001 0.000 0.237 53 R C 2.323 178.640 176.300 0.028 0.000 1.137 53 R CA 2.212 58.334 56.100 0.036 0.000 0.951 53 R CB -0.496 29.826 30.300 0.036 0.000 0.851 53 R HN 0.447 nan 8.270 nan 0.000 0.434 54 F N 1.445 121.349 119.950 -0.077 0.000 2.095 54 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 54 F C 1.977 177.732 175.800 -0.074 0.000 1.104 54 F CA 1.580 59.499 58.000 -0.134 0.000 1.232 54 F CB -0.497 38.399 39.000 -0.173 0.000 0.987 54 F HN 0.029 nan 8.300 nan 0.000 0.475 55 L N -0.052 121.121 121.223 -0.083 0.000 2.042 55 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 55 L C 2.487 179.245 176.870 -0.187 0.000 1.076 55 L CA 1.749 56.505 54.840 -0.140 0.000 0.749 55 L CB -0.613 41.466 42.059 0.033 0.000 0.893 55 L HN 0.286 nan 8.230 nan 0.000 0.432 56 Q N -0.577 119.148 119.800 -0.126 0.000 2.364 56 Q HA -0.193 4.146 4.340 -0.001 0.000 0.207 56 Q C 1.916 177.833 176.000 -0.138 0.000 0.970 56 Q CA 0.914 56.656 55.803 -0.102 0.000 0.888 56 Q CB 0.097 28.802 28.738 -0.056 0.000 0.951 56 Q HN 0.482 nan 8.270 nan 0.000 0.469 57 K N -0.722 119.549 120.400 -0.215 0.000 2.365 57 K HA -0.011 4.308 4.320 -0.001 0.000 0.199 57 K C 1.218 177.683 176.600 -0.224 0.000 1.045 57 K CA 0.665 56.821 56.287 -0.219 0.000 0.962 57 K CB 0.169 32.505 32.500 -0.272 0.000 0.759 57 K HN 0.335 nan 8.250 nan 0.000 0.469 58 G N 1.519 110.162 108.800 -0.262 0.000 2.184 58 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.264 58 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.264 58 G C -0.311 174.471 174.900 -0.197 0.000 0.975 58 G CA -0.001 44.983 45.100 -0.193 0.000 0.642 58 G HN 0.223 nan 8.290 nan 0.000 0.536 59 E N 0.414 120.447 120.200 -0.279 0.000 2.035 59 E HA 0.511 4.860 4.350 -0.001 0.000 0.271 59 E C -0.328 176.178 176.600 -0.156 0.000 0.953 59 E CA -0.301 55.988 56.400 -0.185 0.000 0.777 59 E CB 1.502 31.118 29.700 -0.140 0.000 1.104 59 E HN 0.241 nan 8.360 nan 0.000 0.408 60 V N 4.863 124.753 119.914 -0.040 0.000 2.327 60 V HA 0.306 4.425 4.120 -0.001 0.000 0.272 60 V C 0.013 176.134 176.094 0.044 0.000 1.019 60 V CA -0.701 61.654 62.300 0.092 0.000 0.814 60 V CB 0.848 32.723 31.823 0.087 0.000 1.040 60 V HN 0.313 nan 8.190 nan 0.000 0.440 61 K N 1.631 122.087 120.400 0.092 0.000 2.395 61 K HA 0.604 4.924 4.320 -0.001 0.000 0.245 61 K C -0.822 175.827 176.600 0.083 0.000 1.017 61 K CA -1.009 55.281 56.287 0.006 0.000 0.852 61 K CB 1.890 34.413 32.500 0.039 0.000 1.311 61 K HN 0.291 nan 8.250 nan 0.000 0.452 62 Y N 1.053 121.401 120.300 0.080 0.000 2.683 62 Y HA -0.008 4.543 4.550 0.001 0.000 0.340 62 Y C 1.535 177.477 175.900 0.069 0.000 1.245 62 Y CA 0.377 58.516 58.100 0.065 0.000 1.485 62 Y CB 0.075 38.563 38.460 0.047 0.000 1.328 62 Y HN 0.553 nan 8.280 nan 0.000 0.603 63 T N -1.490 113.203 114.554 0.231 0.000 2.883 63 T HA 0.266 4.615 4.350 -0.001 0.000 0.284 63 T C -0.472 174.274 174.700 0.075 0.000 1.041 63 T CA -1.246 60.932 62.100 0.130 0.000 1.007 63 T CB 1.467 70.384 68.868 0.082 0.000 1.220 63 T HN 0.479 nan 8.240 nan 0.000 0.552 64 D N 1.615 122.042 120.400 0.046 0.000 2.586 64 D HA 0.058 4.697 4.640 -0.001 0.000 0.234 64 D C -1.346 174.954 176.300 0.001 0.000 1.132 64 D CA -1.459 52.551 54.000 0.017 0.000 0.860 64 D CB 0.993 41.809 40.800 0.026 0.000 1.159 64 D HN 0.188 nan 8.370 nan 0.000 0.490 65 P HA -0.132 nan 4.420 nan 0.000 0.219 65 P C 0.856 178.142 177.300 -0.023 0.000 1.146 65 P CA 1.202 64.279 63.100 -0.038 0.000 0.808 65 P CB -0.002 31.645 31.700 -0.088 0.000 0.779 66 R N -1.200 119.288 120.500 -0.020 0.000 2.313 66 R HA 0.394 4.734 4.340 -0.001 0.000 0.199 66 R C 0.751 177.044 176.300 -0.012 0.000 0.958 66 R CA 0.578 56.670 56.100 -0.013 0.000 1.047 66 R CB -0.475 29.816 30.300 -0.015 0.000 0.955 66 R HN 0.094 nan 8.270 nan 0.000 0.481 67 G N 2.246 111.037 108.800 -0.015 0.000 2.576 67 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.686 67 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.686 67 G C -0.242 174.632 174.900 -0.044 0.000 1.242 67 G CA -0.569 44.508 45.100 -0.038 0.000 0.819 67 G HN 0.352 nan 8.290 nan 0.000 0.655 68 I N 0.175 120.693 120.570 -0.087 0.000 2.815 68 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 68 I C 1.590 177.684 176.117 -0.039 0.000 1.209 68 I CA -0.394 60.867 61.300 -0.064 0.000 1.431 68 I CB 0.449 38.346 38.000 -0.171 0.000 1.351 68 I HN 0.664 nan 8.210 nan 0.000 0.585 69 Y N 4.083 124.339 120.300 -0.074 0.000 2.151 69 Y HA -0.288 4.261 4.550 -0.002 0.000 0.284 69 Y C 2.170 178.024 175.900 -0.076 0.000 1.166 69 Y CA 2.437 60.500 58.100 -0.062 0.000 1.163 69 Y CB -0.088 38.350 38.460 -0.038 0.000 0.974 69 Y HN 0.746 nan 8.280 nan 0.000 0.511 70 E N -0.252 119.925 120.200 -0.039 0.000 2.110 70 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 70 E C 1.969 178.441 176.600 -0.213 0.000 0.988 70 E CA 1.259 57.592 56.400 -0.111 0.000 0.804 70 E CB -0.530 29.162 29.700 -0.015 0.000 0.745 70 E HN 0.464 nan 8.360 nan 0.000 0.458 71 L N 0.715 121.797 121.223 -0.234 0.000 2.072 71 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 71 L C 1.877 178.607 176.870 -0.235 0.000 1.079 71 L CA 1.698 56.397 54.840 -0.235 0.000 0.752 71 L CB -0.197 41.708 42.059 -0.258 0.000 0.906 71 L HN -0.074 nan 8.230 nan 0.000 0.436 72 R N -0.445 119.899 120.500 -0.261 0.000 2.081 72 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 72 R C 2.235 178.331 176.300 -0.340 0.000 1.131 72 R CA 1.641 57.574 56.100 -0.278 0.000 0.960 72 R CB -0.384 29.768 30.300 -0.247 0.000 0.856 72 R HN 0.558 nan 8.270 nan 0.000 0.436 73 E N 0.006 119.922 120.200 -0.475 0.000 2.077 73 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 73 E C 2.022 178.472 176.600 -0.249 0.000 0.989 73 E CA 1.294 57.436 56.400 -0.429 0.000 0.800 73 E CB -0.170 29.177 29.700 -0.588 0.000 0.746 73 E HN 0.402 nan 8.360 nan 0.000 0.452 74 G N 1.430 110.102 108.800 -0.214 0.000 2.446 74 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 74 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 74 G C 1.611 176.425 174.900 -0.143 0.000 1.168 74 G CA 1.026 46.041 45.100 -0.142 0.000 0.771 74 G HN 0.261 nan 8.290 nan 0.000 0.551 75 I N 1.444 121.894 120.570 -0.200 0.000 2.163 75 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 75 I C 3.316 179.293 176.117 -0.233 0.000 1.085 75 I CA 1.058 62.184 61.300 -0.290 0.000 1.347 75 I CB -0.246 37.439 38.000 -0.525 0.000 1.044 75 I HN 0.248 nan 8.210 nan 0.000 0.408 76 A N 0.607 123.300 122.820 -0.212 0.000 1.908 76 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 76 A C 2.408 179.935 177.584 -0.096 0.000 1.181 76 A CA 2.076 54.022 52.037 -0.153 0.000 0.627 76 A CB -0.565 18.339 19.000 -0.161 0.000 0.818 76 A HN 0.386 nan 8.150 nan 0.000 0.445 77 K N -0.839 119.502 120.400 -0.097 0.000 2.057 77 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 77 K C 2.315 178.886 176.600 -0.048 0.000 1.050 77 K CA 1.509 57.759 56.287 -0.062 0.000 0.935 77 K CB -0.144 32.319 32.500 -0.061 0.000 0.715 77 K HN 0.305 nan 8.250 nan 0.000 0.439 78 R N 0.895 121.361 120.500 -0.056 0.000 2.070 78 R HA -0.052 4.287 4.340 -0.001 0.000 0.233 78 R C 2.148 178.431 176.300 -0.029 0.000 1.137 78 R CA 1.510 57.587 56.100 -0.038 0.000 0.945 78 R CB -0.396 29.888 30.300 -0.026 0.000 0.845 78 R HN 0.199 nan 8.270 nan 0.000 0.430 79 I N 0.241 120.809 120.570 -0.003 0.000 2.226 79 I HA -0.080 4.089 4.170 -0.001 0.000 0.245 79 I C 2.280 178.451 176.117 0.089 0.000 1.100 79 I CA 1.715 63.061 61.300 0.076 0.000 1.374 79 I CB -1.802 36.249 38.000 0.085 0.000 1.057 79 I HN 0.428 nan 8.210 nan 0.000 0.413 80 G N 0.658 109.483 108.800 0.042 0.000 2.446 80 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 80 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 80 G C 1.606 176.517 174.900 0.018 0.000 1.168 80 G CA 0.578 45.707 45.100 0.049 0.000 0.771 80 G HN 0.434 nan 8.290 nan 0.000 0.551 81 E N 0.076 120.263 120.200 -0.022 0.000 2.072 81 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 81 E C 2.772 179.311 176.600 -0.103 0.000 0.985 81 E CA 0.473 56.845 56.400 -0.046 0.000 0.801 81 E CB -0.093 29.579 29.700 -0.046 0.000 0.750 81 E HN 0.329 nan 8.360 nan 0.000 0.452 82 R N -0.330 120.058 120.500 -0.186 0.000 2.105 82 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 82 R C 1.036 177.000 176.300 -0.560 0.000 1.135 82 R CA 1.289 57.129 56.100 -0.433 0.000 0.967 82 R CB -0.052 29.845 30.300 -0.671 0.000 0.861 82 R HN 0.302 nan 8.270 nan 0.000 0.442 83 Y N 0.052 120.338 120.300 -0.024 0.000 2.612 83 Y HA 0.235 4.784 4.550 -0.001 0.000 0.250 83 Y C -0.313 175.562 175.900 -0.041 0.000 1.175 83 Y CA -0.704 57.372 58.100 -0.041 0.000 1.205 83 Y CB 0.607 39.022 38.460 -0.075 0.000 1.201 83 Y HN -0.173 nan 8.280 nan 0.000 0.532 84 K N 1.566 122.001 120.400 0.058 0.000 3.730 84 K HA -0.239 4.081 4.320 -0.001 0.000 0.276 84 K C -0.922 175.705 176.600 0.044 0.000 0.904 84 K CA 0.825 57.133 56.287 0.034 0.000 0.741 84 K CB -1.499 31.012 32.500 0.018 0.000 1.542 84 K HN 0.436 nan 8.250 nan 0.000 0.446 85 K N 0.766 121.203 120.400 0.061 0.000 2.435 85 K HA 0.241 4.560 4.320 -0.001 0.000 0.251 85 K C -0.828 175.813 176.600 0.068 0.000 0.954 85 K CA -1.074 55.254 56.287 0.068 0.000 0.820 85 K CB 1.633 34.198 32.500 0.109 0.000 1.292 85 K HN 0.021 nan 8.250 nan 0.000 0.436 86 D N 3.066 123.506 120.400 0.067 0.000 2.479 86 D HA 0.230 4.869 4.640 -0.001 0.000 0.218 86 D C -0.663 175.678 176.300 0.068 0.000 1.131 86 D CA -0.295 53.736 54.000 0.051 0.000 0.916 86 D CB 0.082 40.906 40.800 0.039 0.000 1.022 86 D HN 0.369 nan 8.370 nan 0.000 0.515 87 I N 1.930 122.529 120.570 0.048 0.000 2.315 87 I HA 0.097 4.266 4.170 -0.001 0.000 0.291 87 I C 0.894 176.988 176.117 -0.039 0.000 1.006 87 I CA -0.654 60.648 61.300 0.003 0.000 1.265 87 I CB 1.485 39.472 38.000 -0.023 0.000 1.387 87 I HN 0.147 nan 8.210 nan 0.000 0.475 88 S N 7.413 123.085 115.700 -0.046 0.000 2.580 88 S HA 0.275 4.744 4.470 -0.001 0.000 0.274 88 S C -1.486 173.061 174.600 -0.089 0.000 1.329 88 S CA -1.196 56.978 58.200 -0.044 0.000 1.036 88 S CB 1.099 64.290 63.200 -0.016 0.000 0.919 88 S HN 0.379 nan 8.310 nan 0.000 0.515 89 P HA -0.037 nan 4.420 nan 0.000 0.219 89 P C 0.347 177.589 177.300 -0.097 0.000 1.146 89 P CA 0.919 63.915 63.100 -0.174 0.000 0.808 89 P CB 0.025 31.529 31.700 -0.327 0.000 0.779 90 D N -0.997 119.384 120.400 -0.031 0.000 2.378 90 D HA -0.074 4.565 4.640 -0.001 0.000 0.227 90 D C 1.586 177.852 176.300 -0.056 0.000 1.012 90 D CA 0.695 54.684 54.000 -0.018 0.000 0.905 90 D CB -0.278 40.531 40.800 0.014 0.000 0.895 90 D HN 0.356 nan 8.370 nan 0.000 0.532 91 Q N -0.247 119.491 119.800 -0.102 0.000 2.360 91 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 91 Q C -0.087 175.816 176.000 -0.162 0.000 0.915 91 Q CA 0.150 55.857 55.803 -0.160 0.000 0.943 91 Q CB 1.318 29.897 28.738 -0.265 0.000 1.064 91 Q HN 0.045 nan 8.270 nan 0.000 0.511 92 V N 1.050 120.891 119.914 -0.121 0.000 2.513 92 V HA 0.361 4.481 4.120 -0.001 0.000 0.299 92 V C -0.279 175.789 176.094 -0.043 0.000 1.035 92 V CA -0.714 61.535 62.300 -0.086 0.000 0.889 92 V CB 1.945 33.686 31.823 -0.136 0.000 0.988 92 V HN -0.185 nan 8.190 nan 0.000 0.440 93 V N 4.739 124.657 119.914 0.007 0.000 2.588 93 V HA 0.472 4.591 4.120 -0.001 0.000 0.304 93 V C -0.261 175.877 176.094 0.075 0.000 1.042 93 V CA -0.727 61.584 62.300 0.018 0.000 0.877 93 V CB 2.026 33.853 31.823 0.006 0.000 0.996 93 V HN 0.585 nan 8.190 nan 0.000 0.425 94 V N 4.393 124.343 119.914 0.060 0.000 2.465 94 V HA 0.687 4.806 4.120 -0.001 0.000 0.279 94 V C 0.514 176.657 176.094 0.081 0.000 1.045 94 V CA 0.030 62.390 62.300 0.100 0.000 0.938 94 V CB 1.672 33.523 31.823 0.046 0.000 0.986 94 V HN 1.119 nan 8.190 nan 0.000 0.467 95 T N 0.884 115.500 114.554 0.103 0.000 2.865 95 T HA 0.415 4.764 4.350 -0.001 0.000 0.294 95 T C -0.411 174.345 174.700 0.094 0.000 1.119 95 T CA -0.991 61.160 62.100 0.085 0.000 1.007 95 T CB 1.551 70.463 68.868 0.072 0.000 1.225 95 T HN 0.401 nan 8.240 nan 0.000 0.515 96 N N 1.547 120.300 118.700 0.090 0.000 2.466 96 N HA 0.415 5.154 4.740 -0.001 0.000 0.263 96 N C 0.907 176.473 175.510 0.092 0.000 1.178 96 N CA 0.920 54.026 53.050 0.093 0.000 0.983 96 N CB -0.015 38.522 38.487 0.083 0.000 1.331 96 N HN 1.209 nan 8.380 nan 0.000 0.500 97 G N 1.245 110.104 108.800 0.099 0.000 2.880 97 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.617 97 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.617 97 G C 0.925 175.840 174.900 0.025 0.000 1.493 97 G CA -0.259 44.885 45.100 0.073 0.000 0.916 97 G HN 0.567 nan 8.290 nan 0.000 0.553 98 A N 0.180 122.971 122.820 -0.048 0.000 2.024 98 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 98 A C 2.304 179.902 177.584 0.024 0.000 1.164 98 A CA 2.565 54.543 52.037 -0.099 0.000 0.643 98 A CB -0.375 18.497 19.000 -0.215 0.000 0.806 98 A HN 1.029 nan 8.150 nan 0.000 0.451 99 K N -0.624 119.838 120.400 0.103 0.000 2.032 99 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 99 K C 2.287 179.001 176.600 0.190 0.000 1.048 99 K CA 1.822 58.238 56.287 0.213 0.000 0.927 99 K CB -0.184 32.456 32.500 0.234 0.000 0.712 99 K HN 0.647 nan 8.250 nan 0.000 0.441 100 Q N -0.421 119.466 119.800 0.144 0.000 2.230 100 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 100 Q C 1.790 177.875 176.000 0.142 0.000 0.963 100 Q CA 0.973 56.883 55.803 0.179 0.000 0.866 100 Q CB -0.011 28.811 28.738 0.139 0.000 0.931 100 Q HN 0.420 nan 8.270 nan 0.000 0.452 101 A N 0.733 123.590 122.820 0.062 0.000 1.902 101 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 101 A C 1.980 179.528 177.584 -0.059 0.000 1.181 101 A CA 1.119 53.151 52.037 -0.009 0.000 0.623 101 A CB -0.632 18.331 19.000 -0.062 0.000 0.818 101 A HN 0.413 nan 8.150 nan 0.000 0.443 102 L N -2.152 119.058 121.223 -0.021 0.000 1.994 102 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 102 L C 2.466 179.243 176.870 -0.155 0.000 1.071 102 L CA 1.873 56.632 54.840 -0.135 0.000 0.745 102 L CB -0.609 41.539 42.059 0.148 0.000 0.892 102 L HN 0.531 nan 8.230 nan 0.000 0.431 103 F N 1.020 120.983 119.950 0.022 0.000 2.095 103 F HA -0.276 4.252 4.527 0.002 0.000 0.298 103 F C 2.398 178.231 175.800 0.054 0.000 1.104 103 F CA 1.617 59.696 58.000 0.131 0.000 1.232 103 F CB -0.152 38.922 39.000 0.122 0.000 0.987 103 F HN 0.137 nan 8.300 nan 0.000 0.475 104 N N 0.976 119.620 118.700 -0.094 0.000 2.149 104 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 104 N C 1.959 177.329 175.510 -0.233 0.000 1.019 104 N CA 1.415 54.355 53.050 -0.184 0.000 0.857 104 N CB -0.876 37.580 38.487 -0.051 0.000 0.997 104 N HN 0.459 nan 8.380 nan 0.000 0.426 105 A N 0.590 123.242 122.820 -0.280 0.000 1.877 105 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 105 A C 1.913 179.331 177.584 -0.275 0.000 1.186 105 A CA 1.120 52.954 52.037 -0.339 0.000 0.620 105 A CB -0.854 17.860 19.000 -0.476 0.000 0.822 105 A HN 0.159 nan 8.150 nan 0.000 0.443 106 F N -0.568 119.290 119.950 -0.153 0.000 2.134 106 F HA -0.133 4.390 4.527 -0.007 0.000 0.299 106 F C 2.538 178.209 175.800 -0.215 0.000 1.097 106 F CA 1.069 58.978 58.000 -0.151 0.000 1.264 106 F CB -0.674 38.265 39.000 -0.103 0.000 1.001 106 F HN 0.093 nan 8.300 nan 0.000 0.479 107 M N -0.356 119.130 119.600 -0.191 0.000 2.229 107 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 107 M C 2.366 178.588 176.300 -0.131 0.000 1.063 107 M CA 1.476 56.631 55.300 -0.242 0.000 1.114 107 M CB -1.580 30.746 32.600 -0.456 0.000 1.387 107 M HN 0.185 nan 8.290 nan 0.000 0.420 108 A N -0.587 122.153 122.820 -0.134 0.000 2.021 108 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 108 A C 2.107 179.637 177.584 -0.090 0.000 1.163 108 A CA 0.810 52.783 52.037 -0.105 0.000 0.676 108 A CB -0.246 18.678 19.000 -0.126 0.000 0.818 108 A HN 0.474 nan 8.150 nan 0.000 0.453 109 L N -1.043 120.128 121.223 -0.087 0.000 2.575 109 L HA 0.309 4.648 4.340 -0.001 0.000 0.228 109 L C -0.147 176.737 176.870 0.024 0.000 1.075 109 L CA -0.041 54.758 54.840 -0.068 0.000 0.867 109 L CB 0.124 42.088 42.059 -0.159 0.000 1.097 109 L HN 0.151 nan 8.230 nan 0.000 0.485 110 L N 1.100 122.342 121.223 0.032 0.000 2.264 110 L HA 0.318 4.657 4.340 -0.001 0.000 0.289 110 L C -0.593 176.288 176.870 0.019 0.000 1.044 110 L CA -0.488 54.376 54.840 0.041 0.000 0.807 110 L CB 1.195 43.279 42.059 0.041 0.000 1.192 110 L HN 0.000 nan 8.230 nan 0.000 0.425 111 D N 4.215 124.629 120.400 0.024 0.000 2.312 111 D HA 0.261 4.900 4.640 -0.001 0.000 0.248 111 D C -2.269 174.035 176.300 0.007 0.000 1.086 111 D CA -1.284 52.725 54.000 0.015 0.000 0.948 111 D CB 1.138 41.950 40.800 0.020 0.000 1.162 111 D HN 0.196 nan 8.370 nan 0.000 0.446 112 P HA 0.053 nan 4.420 nan 0.000 0.262 112 P C 0.846 178.144 177.300 -0.005 0.000 1.182 112 P CA 0.751 63.850 63.100 -0.003 0.000 0.761 112 P CB 0.419 32.119 31.700 -0.001 0.000 0.795 113 G N 2.259 111.051 108.800 -0.012 0.000 2.234 113 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 113 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 113 G C 0.125 175.015 174.900 -0.017 0.000 0.987 113 G CA -0.132 44.959 45.100 -0.016 0.000 0.625 113 G HN 0.499 nan 8.290 nan 0.000 0.532 114 D N 1.129 121.523 120.400 -0.009 0.000 2.449 114 D HA 0.399 5.038 4.640 -0.001 0.000 0.236 114 D C 0.640 176.925 176.300 -0.026 0.000 1.149 114 D CA 0.549 54.547 54.000 -0.003 0.000 0.878 114 D CB 0.814 41.627 40.800 0.021 0.000 1.198 114 D HN 0.643 nan 8.370 nan 0.000 0.446 115 E N 0.798 120.979 120.200 -0.031 0.000 2.191 115 E HA 0.440 4.789 4.350 -0.001 0.000 0.278 115 E C -1.425 175.131 176.600 -0.072 0.000 0.972 115 E CA -0.792 55.570 56.400 -0.063 0.000 0.804 115 E CB 1.128 30.787 29.700 -0.069 0.000 1.110 115 E HN 0.063 nan 8.360 nan 0.000 0.394 116 V N 5.775 125.624 119.914 -0.109 0.000 2.448 116 V HA 0.333 4.452 4.120 -0.001 0.000 0.295 116 V C 0.109 176.099 176.094 -0.173 0.000 1.025 116 V CA -0.729 61.501 62.300 -0.116 0.000 0.859 116 V CB 1.417 33.162 31.823 -0.130 0.000 0.988 116 V HN 0.712 nan 8.190 nan 0.000 0.431 117 I N 5.609 126.047 120.570 -0.220 0.000 2.416 117 I HA 0.384 4.554 4.170 -0.001 0.000 0.288 117 I C 0.115 175.981 176.117 -0.419 0.000 1.051 117 I CA -0.000 61.099 61.300 -0.334 0.000 1.375 117 I CB 1.345 39.111 38.000 -0.390 0.000 1.407 117 I HN 0.589 nan 8.210 nan 0.000 0.516 118 V N 3.940 123.586 119.914 -0.447 0.000 3.046 118 V HA 0.612 4.732 4.120 -0.001 0.000 0.316 118 V C -1.024 174.739 176.094 -0.551 0.000 1.104 118 V CA -0.813 61.244 62.300 -0.406 0.000 1.006 118 V CB 2.057 33.796 31.823 -0.139 0.000 1.058 118 V HN 0.438 nan 8.190 nan 0.000 0.440 119 F N 2.042 122.025 119.950 0.055 0.000 2.449 119 F HA 0.713 5.240 4.527 0.001 0.000 0.342 119 F C 0.728 176.539 175.800 0.019 0.000 1.127 119 F CA -0.330 57.693 58.000 0.039 0.000 0.975 119 F CB 2.080 41.131 39.000 0.085 0.000 1.146 119 F HN 0.806 nan 8.300 nan 0.000 0.444 120 S N 2.786 118.554 115.700 0.114 0.000 2.617 120 S HA 0.641 5.111 4.470 -0.001 0.000 0.283 120 S C -2.954 171.606 174.600 -0.067 0.000 1.189 120 S CA -1.940 56.270 58.200 0.017 0.000 1.036 120 S CB 1.451 64.650 63.200 -0.002 0.000 1.014 120 S HN 0.202 nan 8.310 nan 0.000 0.522 121 P HA 0.170 nan 4.420 nan 0.000 0.264 121 P C -0.865 176.336 177.300 -0.165 0.000 1.183 121 P CA -0.070 62.848 63.100 -0.303 0.000 0.763 121 P CB 0.476 31.669 31.700 -0.844 0.000 0.807 122 V N 5.516 125.443 119.914 0.021 0.000 2.656 122 V HA 0.447 4.566 4.120 -0.001 0.000 0.307 122 V C -1.034 175.221 176.094 0.269 0.000 1.051 122 V CA -0.963 61.437 62.300 0.167 0.000 0.893 122 V CB 1.289 33.225 31.823 0.188 0.000 0.999 122 V HN 0.531 nan 8.190 nan 0.000 0.426 123 W N 5.239 126.560 121.300 0.034 0.000 2.209 123 W HA 0.189 4.848 4.660 -0.002 0.000 0.344 123 W C 1.266 177.664 176.519 -0.201 0.000 1.285 123 W CA 0.538 57.809 57.345 -0.124 0.000 1.267 123 W CB 1.040 30.222 29.460 -0.464 0.000 1.167 123 W HN 0.626 nan 8.180 nan 0.000 0.574 124 V N 1.905 121.368 119.914 -0.751 0.000 3.078 124 V HA -0.151 3.968 4.120 -0.001 0.000 0.265 124 V C 1.439 177.054 176.094 -0.797 0.000 1.122 124 V CA 2.216 64.085 62.300 -0.719 0.000 1.141 124 V CB -0.535 30.899 31.823 -0.649 0.000 0.735 124 V HN 0.632 nan 8.190 nan 0.000 0.498 125 S N -1.372 113.553 115.700 -1.291 0.000 2.502 125 S HA 0.221 4.690 4.470 -0.001 0.000 0.215 125 S C 1.547 175.930 174.600 -0.362 0.000 1.009 125 S CA 0.083 57.737 58.200 -0.911 0.000 0.908 125 S CB -0.203 62.205 63.200 -1.320 0.000 0.801 125 S HN 0.661 nan 8.310 nan 0.000 0.505 126 Y N 2.045 122.235 120.300 -0.184 0.000 2.128 126 Y HA -0.040 4.509 4.550 -0.003 0.000 0.284 126 Y C 2.004 177.850 175.900 -0.091 0.000 1.154 126 Y CA 0.418 58.549 58.100 0.052 0.000 1.149 126 Y CB -0.758 37.791 38.460 0.148 0.000 0.976 126 Y HN 0.232 nan 8.280 nan 0.000 0.505 127 I N -0.369 120.219 120.570 0.030 0.000 2.202 127 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 127 I C -0.537 175.527 176.117 -0.089 0.000 1.091 127 I CA 0.948 62.208 61.300 -0.066 0.000 1.368 127 I CB -1.515 36.445 38.000 -0.066 0.000 1.058 127 I HN 0.112 nan 8.210 nan 0.000 0.410 128 P HA -0.231 nan 4.420 nan 0.000 0.216 128 P C 1.465 178.755 177.300 -0.016 0.000 1.154 128 P CA 1.656 64.708 63.100 -0.079 0.000 0.865 128 P CB -0.044 31.579 31.700 -0.128 0.000 0.789 129 Q N -1.180 118.647 119.800 0.045 0.000 2.079 129 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 129 Q C 2.214 178.271 176.000 0.095 0.000 0.974 129 Q CA 1.176 57.124 55.803 0.241 0.000 0.840 129 Q CB -0.548 28.491 28.738 0.501 0.000 0.898 129 Q HN 0.290 nan 8.270 nan 0.000 0.430 130 I N 0.405 120.826 120.570 -0.249 0.000 2.252 130 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 130 I C 1.943 177.958 176.117 -0.169 0.000 1.102 130 I CA 0.625 61.659 61.300 -0.444 0.000 1.385 130 I CB -0.228 37.408 38.000 -0.607 0.000 1.064 130 I HN 0.206 nan 8.210 nan 0.000 0.414 131 I N 0.706 121.214 120.570 -0.104 0.000 2.127 131 I HA -0.291 3.879 4.170 -0.001 0.000 0.241 131 I C 2.522 178.643 176.117 0.006 0.000 1.075 131 I CA 1.844 63.114 61.300 -0.050 0.000 1.334 131 I CB -1.224 36.748 38.000 -0.046 0.000 1.040 131 I HN 0.221 nan 8.210 nan 0.000 0.405 132 L N 0.363 121.625 121.223 0.064 0.000 2.127 132 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 132 L C 2.368 179.341 176.870 0.173 0.000 1.089 132 L CA 1.262 56.187 54.840 0.142 0.000 0.757 132 L CB -0.613 41.583 42.059 0.230 0.000 0.899 132 L HN 0.211 nan 8.230 nan 0.000 0.434 133 A N -0.684 122.218 122.820 0.136 0.000 2.235 133 A HA 0.258 4.577 4.320 -0.001 0.000 0.208 133 A C 1.767 179.356 177.584 0.008 0.000 1.172 133 A CA 0.818 52.882 52.037 0.044 0.000 0.786 133 A CB -0.404 18.595 19.000 -0.002 0.000 0.804 133 A HN 0.547 nan 8.150 nan 0.000 0.479 134 G N -2.209 106.593 108.800 0.003 0.000 2.175 134 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.244 134 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.244 134 G C 0.717 175.600 174.900 -0.029 0.000 0.982 134 G CA 0.286 45.380 45.100 -0.009 0.000 0.641 134 G HN 1.356 nan 8.290 nan 0.000 0.527 135 G N -0.552 108.215 108.800 -0.056 0.000 2.547 135 G HA2 0.763 4.723 3.960 -0.001 0.000 0.291 135 G HA3 0.763 4.723 3.960 -0.001 0.000 0.291 135 G C 0.304 175.153 174.900 -0.085 0.000 1.211 135 G CA 0.776 45.831 45.100 -0.075 0.000 0.950 135 G HN 1.314 nan 8.290 nan 0.000 0.504 136 T N -3.299 111.204 114.554 -0.085 0.000 2.940 136 T HA 0.686 5.035 4.350 -0.001 0.000 0.288 136 T C -0.747 173.887 174.700 -0.110 0.000 1.045 136 T CA -0.755 61.294 62.100 -0.085 0.000 1.018 136 T CB 1.867 70.698 68.868 -0.062 0.000 1.151 136 T HN 0.479 nan 8.240 nan 0.000 0.529 137 V N 1.985 121.836 119.914 -0.105 0.000 2.656 137 V HA 0.587 4.706 4.120 -0.001 0.000 0.307 137 V C -0.636 175.394 176.094 -0.106 0.000 1.051 137 V CA -0.975 61.252 62.300 -0.122 0.000 0.893 137 V CB 1.840 33.590 31.823 -0.122 0.000 0.999 137 V HN 0.981 nan 8.190 nan 0.000 0.426 138 N N 2.924 121.548 118.700 -0.128 0.000 2.518 138 N HA 0.403 5.142 4.740 -0.001 0.000 0.254 138 N C -0.993 174.424 175.510 -0.154 0.000 0.979 138 N CA -0.188 52.790 53.050 -0.121 0.000 0.930 138 N CB 1.798 40.210 38.487 -0.124 0.000 1.152 138 N HN 0.417 nan 8.380 nan 0.000 0.505 139 V N 3.481 123.328 119.914 -0.112 0.000 2.432 139 V HA 0.286 4.405 4.120 -0.001 0.000 0.271 139 V C 0.255 176.295 176.094 -0.090 0.000 1.046 139 V CA -0.668 61.567 62.300 -0.109 0.000 0.945 139 V CB 1.288 33.078 31.823 -0.056 0.000 0.992 139 V HN 0.293 nan 8.190 nan 0.000 0.471 140 V N 5.046 124.885 119.914 -0.125 0.000 2.328 140 V HA 0.279 4.398 4.120 -0.001 0.000 0.278 140 V C 0.365 176.490 176.094 0.052 0.000 1.021 140 V CA -0.517 61.773 62.300 -0.018 0.000 0.838 140 V CB 1.272 33.095 31.823 0.000 0.000 0.999 140 V HN 0.952 nan 8.190 nan 0.000 0.447 141 E N 3.501 123.695 120.200 -0.011 0.000 2.360 141 E HA 0.353 4.702 4.350 -0.001 0.000 0.269 141 E C 0.075 176.458 176.600 -0.362 0.000 1.022 141 E CA -0.219 56.079 56.400 -0.171 0.000 0.887 141 E CB 0.970 30.536 29.700 -0.223 0.000 0.990 141 E HN 0.831 nan 8.360 nan 0.000 0.426 142 T N 0.502 114.817 114.554 -0.397 0.000 2.942 142 T HA 0.617 4.967 4.350 -0.001 0.000 0.289 142 T C -0.610 173.784 174.700 -0.509 0.000 1.044 142 T CA -0.775 61.109 62.100 -0.359 0.000 1.023 142 T CB 0.711 69.586 68.868 0.012 0.000 1.123 142 T HN 0.266 nan 8.240 nan 0.000 0.512 143 F N 0.575 120.567 119.950 0.071 0.000 2.551 143 F HA 0.500 5.027 4.527 -0.001 0.000 0.316 143 F C 1.463 176.837 175.800 -0.710 0.000 1.089 143 F CA -1.422 56.495 58.000 -0.139 0.000 0.915 143 F CB 2.131 41.101 39.000 -0.049 0.000 1.186 143 F HN 0.668 nan 8.300 nan 0.000 0.456 144 M N 1.258 120.385 119.600 -0.788 0.000 2.195 144 M HA -0.202 4.278 4.480 -0.001 0.000 0.260 144 M C 2.004 178.121 176.300 -0.305 0.000 1.066 144 M CA 2.438 57.240 55.300 -0.830 0.000 1.089 144 M CB -0.053 32.467 32.600 -0.134 0.000 1.377 144 M HN 0.760 nan 8.290 nan 0.000 0.411 145 S N -0.670 114.969 115.700 -0.101 0.000 2.447 145 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 145 S C 1.496 176.060 174.600 -0.061 0.000 1.006 145 S CA 0.677 58.842 58.200 -0.058 0.000 0.957 145 S CB -0.278 62.899 63.200 -0.039 0.000 0.773 145 S HN 0.439 nan 8.310 nan 0.000 0.507 146 K N 1.449 121.816 120.400 -0.055 0.000 2.437 146 K HA 0.276 4.595 4.320 -0.001 0.000 0.205 146 K C -0.311 176.243 176.600 -0.076 0.000 1.026 146 K CA -0.068 56.197 56.287 -0.037 0.000 1.153 146 K CB -0.638 31.882 32.500 0.034 0.000 0.863 146 K HN 0.583 nan 8.250 nan 0.000 0.502 147 N N 0.460 119.076 118.700 -0.139 0.000 2.725 147 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 147 N C -0.681 174.846 175.510 0.028 0.000 1.103 147 N CA 0.452 53.455 53.050 -0.078 0.000 0.707 147 N CB -1.766 36.724 38.487 0.006 0.000 1.043 147 N HN 0.259 nan 8.380 nan 0.000 0.553 148 F N -1.932 118.027 119.950 0.016 0.000 3.100 148 F HA -0.307 4.220 4.527 -0.001 0.000 0.283 148 F C 0.397 176.124 175.800 -0.120 0.000 0.900 148 F CA 0.708 58.682 58.000 -0.044 0.000 1.010 148 F CB -0.952 38.026 39.000 -0.038 0.000 1.029 148 F HN 0.247 nan 8.300 nan 0.000 0.637 149 Q N 1.567 121.330 119.800 -0.061 0.000 2.274 149 Q HA 0.315 4.655 4.340 -0.001 0.000 0.256 149 Q C -1.942 173.787 176.000 -0.452 0.000 0.927 149 Q CA -1.721 53.887 55.803 -0.326 0.000 0.939 149 Q CB 0.955 29.552 28.738 -0.235 0.000 1.201 149 Q HN 0.018 nan 8.270 nan 0.000 0.426 150 P HA 0.029 nan 4.420 nan 0.000 0.275 150 P C -0.432 176.618 177.300 -0.418 0.000 1.228 150 P CA -0.225 62.397 63.100 -0.798 0.000 0.786 150 P CB 0.839 31.536 31.700 -1.672 0.000 0.927 151 S N 1.973 117.651 115.700 -0.036 0.000 2.422 151 S HA 0.150 4.619 4.470 -0.001 0.000 0.298 151 S C 1.070 175.816 174.600 0.243 0.000 1.118 151 S CA -0.708 57.557 58.200 0.109 0.000 1.083 151 S CB -0.356 62.907 63.200 0.106 0.000 0.971 151 S HN 0.372 nan 8.310 nan 0.000 0.478 152 L N 5.878 127.269 121.223 0.280 0.000 2.093 152 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 152 L C 1.971 178.905 176.870 0.107 0.000 1.085 152 L CA 2.011 56.952 54.840 0.169 0.000 0.755 152 L CB -0.660 41.417 42.059 0.031 0.000 0.904 152 L HN 0.714 nan 8.230 nan 0.000 0.435 153 E N -0.044 120.213 120.200 0.094 0.000 2.049 153 E HA -0.314 4.035 4.350 -0.001 0.000 0.198 153 E C 2.083 178.732 176.600 0.081 0.000 1.007 153 E CA 1.846 58.288 56.400 0.070 0.000 0.809 153 E CB -0.474 29.261 29.700 0.059 0.000 0.749 153 E HN 0.689 nan 8.360 nan 0.000 0.450 154 E N 0.631 120.893 120.200 0.105 0.000 2.204 154 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 154 E C 1.761 178.432 176.600 0.119 0.000 0.989 154 E CA 0.841 57.307 56.400 0.110 0.000 0.824 154 E CB 0.154 29.933 29.700 0.132 0.000 0.756 154 E HN 0.117 nan 8.360 nan 0.000 0.477 155 V N 1.118 121.126 119.914 0.157 0.000 2.379 155 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 155 V C 2.360 178.494 176.094 0.066 0.000 1.044 155 V CA 2.072 64.461 62.300 0.149 0.000 1.036 155 V CB -0.436 31.539 31.823 0.253 0.000 0.664 155 V HN 0.356 nan 8.190 nan 0.000 0.453 156 E N 0.392 120.635 120.200 0.072 0.000 2.110 156 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 156 E C 2.249 178.871 176.600 0.038 0.000 0.988 156 E CA 1.207 57.642 56.400 0.058 0.000 0.804 156 E CB -0.394 29.341 29.700 0.058 0.000 0.745 156 E HN 0.581 nan 8.360 nan 0.000 0.458 157 G N 0.861 109.686 108.800 0.041 0.000 2.450 157 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 157 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 157 G C 1.445 176.356 174.900 0.018 0.000 1.130 157 G CA 0.581 45.700 45.100 0.031 0.000 0.760 157 G HN 0.228 nan 8.290 nan 0.000 0.557 158 L N 0.012 121.240 121.223 0.009 0.000 2.529 158 L HA 0.317 4.657 4.340 -0.001 0.000 0.223 158 L C 0.710 177.555 176.870 -0.042 0.000 1.113 158 L CA -0.409 54.421 54.840 -0.016 0.000 0.861 158 L CB -0.117 41.926 42.059 -0.027 0.000 1.012 158 L HN 0.073 nan 8.230 nan 0.000 0.461 159 L N 1.545 122.742 121.223 -0.044 0.000 2.499 159 L HA 0.065 4.404 4.340 -0.001 0.000 0.273 159 L C 0.075 176.928 176.870 -0.028 0.000 1.195 159 L CA 0.042 54.845 54.840 -0.062 0.000 0.882 159 L CB 0.375 42.419 42.059 -0.026 0.000 1.133 159 L HN -0.062 nan 8.230 nan 0.000 0.483 160 V N -0.021 119.872 119.914 -0.035 0.000 3.164 160 V HA 0.632 4.752 4.120 -0.001 0.000 0.313 160 V C 0.974 177.067 176.094 -0.000 0.000 1.188 160 V CA -0.159 62.133 62.300 -0.014 0.000 1.058 160 V CB 1.011 32.822 31.823 -0.019 0.000 1.110 160 V HN 0.702 nan 8.190 nan 0.000 0.453 161 G N 0.208 109.012 108.800 0.007 0.000 2.442 161 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.219 161 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.219 161 G C 1.177 176.088 174.900 0.018 0.000 1.141 161 G CA 1.232 46.342 45.100 0.016 0.000 0.763 161 G HN 1.022 nan 8.290 nan 0.000 0.554 162 K N 0.207 120.610 120.400 0.006 0.000 2.366 162 K HA 0.019 4.339 4.320 -0.001 0.000 0.198 162 K C 0.225 176.827 176.600 0.003 0.000 1.044 162 K CA 0.551 56.841 56.287 0.006 0.000 0.973 162 K CB -0.402 32.094 32.500 -0.006 0.000 0.767 162 K HN 0.054 nan 8.250 nan 0.000 0.475 163 T N 2.780 117.324 114.554 -0.016 0.000 2.734 163 T HA 0.018 4.368 4.350 -0.001 0.000 0.269 163 T C 0.564 175.275 174.700 0.019 0.000 0.964 163 T CA 0.356 62.426 62.100 -0.049 0.000 1.226 163 T CB 0.860 69.647 68.868 -0.135 0.000 0.910 163 T HN 0.246 nan 8.240 nan 0.000 0.534 164 K N 2.198 122.632 120.400 0.056 0.000 2.308 164 K HA 0.467 4.786 4.320 -0.001 0.000 0.197 164 K C 0.438 177.197 176.600 0.265 0.000 1.049 164 K CA 0.211 56.598 56.287 0.167 0.000 0.991 164 K CB 0.578 33.170 32.500 0.153 0.000 0.836 164 K HN 0.677 nan 8.250 nan 0.000 0.500 165 A N -0.443 122.468 122.820 0.153 0.000 2.594 165 A HA 0.613 4.932 4.320 -0.001 0.000 0.295 165 A C -1.656 175.948 177.584 0.033 0.000 1.071 165 A CA -0.757 51.415 52.037 0.225 0.000 0.685 165 A CB 1.786 20.952 19.000 0.277 0.000 1.285 165 A HN -0.120 nan 8.150 nan 0.000 0.405 166 V N 1.757 121.745 119.914 0.123 0.000 2.448 166 V HA 0.503 4.622 4.120 -0.001 0.000 0.295 166 V C -0.779 175.429 176.094 0.192 0.000 1.025 166 V CA -0.470 61.865 62.300 0.059 0.000 0.859 166 V CB 1.356 33.221 31.823 0.071 0.000 0.988 166 V HN 0.831 nan 8.190 nan 0.000 0.431 167 L N 7.721 129.016 121.223 0.120 0.000 2.264 167 L HA 0.689 5.029 4.340 -0.001 0.000 0.289 167 L C -0.337 176.683 176.870 0.249 0.000 1.044 167 L CA 0.169 55.074 54.840 0.109 0.000 0.807 167 L CB 0.886 42.922 42.059 -0.039 0.000 1.192 167 L HN 0.669 nan 8.230 nan 0.000 0.425 168 I N 1.735 122.454 120.570 0.248 0.000 2.646 168 I HA 0.546 4.716 4.170 -0.001 0.000 0.299 168 I C -0.817 175.357 176.117 0.095 0.000 1.036 168 I CA -0.719 60.771 61.300 0.316 0.000 1.074 168 I CB 2.009 40.267 38.000 0.429 0.000 1.258 168 I HN 0.736 nan 8.210 nan 0.000 0.430 169 N N 3.870 122.568 118.700 -0.004 0.000 2.648 169 N HA 0.272 5.011 4.740 -0.001 0.000 0.261 169 N C -1.705 173.628 175.510 -0.296 0.000 1.138 169 N CA -0.024 52.993 53.050 -0.056 0.000 0.804 169 N CB 1.236 39.795 38.487 0.119 0.000 1.237 169 N HN 0.752 nan 8.380 nan 0.000 0.532 170 S N 3.436 118.996 115.700 -0.234 0.000 2.594 170 S HA 0.541 5.010 4.470 -0.001 0.000 0.296 170 S C -2.796 171.855 174.600 0.085 0.000 1.124 170 S CA -1.233 56.831 58.200 -0.226 0.000 1.011 170 S CB 1.389 64.393 63.200 -0.325 0.000 1.016 170 S HN 0.333 nan 8.310 nan 0.000 0.485 171 P HA 0.131 nan 4.420 nan 0.000 0.269 171 P C -0.791 176.372 177.300 -0.228 0.000 1.215 171 P CA -0.287 62.721 63.100 -0.154 0.000 0.780 171 P CB 0.374 31.929 31.700 -0.242 0.000 0.898 172 N N 2.543 121.068 118.700 -0.291 0.000 2.479 172 N HA 0.094 4.833 4.740 -0.001 0.000 0.285 172 N C -0.828 174.430 175.510 -0.421 0.000 1.075 172 N CA -0.284 52.571 53.050 -0.324 0.000 0.967 172 N CB 0.341 38.640 38.487 -0.315 0.000 1.137 172 N HN 0.263 nan 8.380 nan 0.000 0.472 173 N N 3.760 122.194 118.700 -0.443 0.000 2.424 173 N HA 0.329 5.068 4.740 -0.001 0.000 0.271 173 N C -2.185 172.955 175.510 -0.617 0.000 0.985 173 N CA -2.043 50.608 53.050 -0.664 0.000 0.921 173 N CB 1.629 39.709 38.487 -0.679 0.000 1.149 173 N HN 0.416 nan 8.380 nan 0.000 0.492 174 P HA 0.153 nan 4.420 nan 0.000 0.274 174 P C 0.526 177.320 177.300 -0.843 0.000 1.352 174 P CA 0.209 62.563 63.100 -1.243 0.000 0.947 174 P CB 0.277 30.754 31.700 -2.039 0.000 1.437 175 T N -5.209 108.926 114.554 -0.698 0.000 3.051 175 T HA 0.260 4.609 4.350 -0.001 0.000 0.255 175 T C 1.666 176.313 174.700 -0.088 0.000 1.085 175 T CA 0.958 62.814 62.100 -0.407 0.000 1.109 175 T CB -0.985 67.552 68.868 -0.552 0.000 0.921 175 T HN 0.143 nan 8.240 nan 0.000 0.488 176 G N 1.422 110.137 108.800 -0.141 0.000 2.168 176 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.263 176 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.263 176 G C 0.275 175.176 174.900 0.002 0.000 0.977 176 G CA 0.419 45.487 45.100 -0.054 0.000 0.659 176 G HN 1.487 nan 8.290 nan 0.000 0.533 177 V N -2.258 117.656 119.914 0.001 0.000 3.083 177 V HA 0.820 4.939 4.120 -0.001 0.000 0.306 177 V C 0.666 176.769 176.094 0.015 0.000 1.077 177 V CA -0.771 61.575 62.300 0.076 0.000 1.073 177 V CB 1.994 33.920 31.823 0.171 0.000 1.081 177 V HN 0.583 nan 8.190 nan 0.000 0.474 178 V N 3.281 123.254 119.914 0.098 0.000 2.487 178 V HA 0.427 4.546 4.120 -0.001 0.000 0.298 178 V C -0.784 175.438 176.094 0.213 0.000 1.028 178 V CA -0.601 61.775 62.300 0.127 0.000 0.860 178 V CB 1.553 33.497 31.823 0.201 0.000 0.991 178 V HN 0.829 nan 8.190 nan 0.000 0.427 179 Y N 4.205 124.510 120.300 0.009 0.000 2.411 179 Y HA 0.371 4.920 4.550 -0.002 0.000 0.333 179 Y C 1.122 177.011 175.900 -0.018 0.000 1.186 179 Y CA -0.752 57.308 58.100 -0.067 0.000 1.381 179 Y CB 0.387 38.792 38.460 -0.091 0.000 1.273 179 Y HN 0.454 nan 8.280 nan 0.000 0.546 180 R N 2.106 122.682 120.500 0.127 0.000 2.594 180 R HA 0.068 4.407 4.340 -0.001 0.000 0.272 180 R C 1.524 177.890 176.300 0.110 0.000 1.074 180 R CA -0.307 55.846 56.100 0.089 0.000 1.105 180 R CB 0.468 30.801 30.300 0.055 0.000 1.008 180 R HN 0.778 nan 8.270 nan 0.000 0.472 181 R N 2.033 122.565 120.500 0.052 0.000 2.081 181 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 181 R C 1.473 177.793 176.300 0.033 0.000 1.131 181 R CA 1.777 57.890 56.100 0.022 0.000 0.960 181 R CB 0.142 30.439 30.300 -0.005 0.000 0.856 181 R HN 0.598 nan 8.270 nan 0.000 0.436 182 E N 0.315 120.541 120.200 0.043 0.000 2.085 182 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 182 E C 1.882 178.508 176.600 0.042 0.000 0.994 182 E CA 1.235 57.655 56.400 0.032 0.000 0.801 182 E CB -0.904 28.816 29.700 0.034 0.000 0.743 182 E HN 0.442 nan 8.360 nan 0.000 0.453 183 F N 2.036 121.952 119.950 -0.058 0.000 2.102 183 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 183 F C 2.262 178.032 175.800 -0.050 0.000 1.105 183 F CA 1.326 59.277 58.000 -0.081 0.000 1.239 183 F CB -0.187 38.715 39.000 -0.163 0.000 0.991 183 F HN -0.119 nan 8.300 nan 0.000 0.474 184 L N 0.073 121.302 121.223 0.010 0.000 2.056 184 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 184 L C 2.404 179.193 176.870 -0.134 0.000 1.078 184 L CA 1.646 56.451 54.840 -0.059 0.000 0.749 184 L CB -0.929 41.164 42.059 0.057 0.000 0.901 184 L HN 0.168 nan 8.230 nan 0.000 0.433 185 E N 0.282 120.422 120.200 -0.099 0.000 2.085 185 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 185 E C 2.219 178.741 176.600 -0.130 0.000 0.994 185 E CA 1.182 57.521 56.400 -0.102 0.000 0.801 185 E CB -0.326 29.332 29.700 -0.070 0.000 0.743 185 E HN 0.581 nan 8.360 nan 0.000 0.453 186 G N 1.196 109.900 108.800 -0.161 0.000 2.408 186 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 186 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 186 G C 1.526 176.302 174.900 -0.207 0.000 1.150 186 G CA 0.073 45.071 45.100 -0.170 0.000 0.776 186 G HN 0.118 nan 8.290 nan 0.000 0.542 187 L N 0.491 121.524 121.223 -0.316 0.000 2.093 187 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 187 L C 2.919 179.702 176.870 -0.144 0.000 1.085 187 L CA 0.823 55.520 54.840 -0.239 0.000 0.755 187 L CB -0.177 41.667 42.059 -0.358 0.000 0.904 187 L HN 0.123 nan 8.230 nan 0.000 0.435 188 V N -0.078 119.740 119.914 -0.159 0.000 2.490 188 V HA -0.269 3.850 4.120 -0.001 0.000 0.250 188 V C 2.609 178.590 176.094 -0.188 0.000 1.061 188 V CA 1.545 63.745 62.300 -0.167 0.000 1.064 188 V CB -0.584 31.154 31.823 -0.142 0.000 0.670 188 V HN 0.447 nan 8.190 nan 0.000 0.461 189 R N -0.564 119.843 120.500 -0.155 0.000 2.062 189 R HA -0.070 4.269 4.340 -0.001 0.000 0.231 189 R C 2.349 178.556 176.300 -0.154 0.000 1.136 189 R CA 1.373 57.391 56.100 -0.136 0.000 0.948 189 R CB -0.443 29.797 30.300 -0.100 0.000 0.845 189 R HN 0.388 nan 8.270 nan 0.000 0.430 190 L N 0.279 121.424 121.223 -0.130 0.000 2.081 190 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 190 L C 2.585 179.242 176.870 -0.355 0.000 1.080 190 L CA 1.353 56.145 54.840 -0.082 0.000 0.754 190 L CB -0.514 41.624 42.059 0.131 0.000 0.893 190 L HN 0.305 nan 8.230 nan 0.000 0.433 191 A N 0.025 122.422 122.820 -0.705 0.000 1.930 191 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 191 A C 2.289 179.484 177.584 -0.649 0.000 1.175 191 A CA 1.914 53.202 52.037 -1.248 0.000 0.627 191 A CB -0.332 18.102 19.000 -0.944 0.000 0.815 191 A HN 0.329 nan 8.150 nan 0.000 0.443 192 K N 0.328 120.496 120.400 -0.386 0.000 2.001 192 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 192 K C 2.105 178.589 176.600 -0.193 0.000 1.048 192 K CA 1.991 58.128 56.287 -0.250 0.000 0.932 192 K CB -0.241 32.151 32.500 -0.180 0.000 0.715 192 K HN 0.390 nan 8.250 nan 0.000 0.437 193 K N -0.288 120.013 120.400 -0.164 0.000 2.002 193 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 193 K C 1.497 178.057 176.600 -0.067 0.000 1.048 193 K CA 1.291 57.522 56.287 -0.094 0.000 0.930 193 K CB 0.116 32.577 32.500 -0.065 0.000 0.714 193 K HN 0.022 nan 8.250 nan 0.000 0.438 194 R N 0.558 121.022 120.500 -0.060 0.000 2.393 194 R HA 0.053 4.392 4.340 -0.001 0.000 0.244 194 R C -0.049 176.294 176.300 0.073 0.000 0.920 194 R CA 0.031 56.166 56.100 0.058 0.000 1.076 194 R CB -0.548 29.882 30.300 0.217 0.000 1.119 194 R HN 0.357 nan 8.270 nan 0.000 0.524 195 N N 1.029 119.675 118.700 -0.090 0.000 2.699 195 N HA -0.212 4.527 4.740 -0.001 0.000 0.257 195 N C -1.323 174.175 175.510 -0.020 0.000 1.077 195 N CA 0.477 53.463 53.050 -0.107 0.000 0.702 195 N CB -1.254 37.207 38.487 -0.043 0.000 0.886 195 N HN 0.301 nan 8.380 nan 0.000 0.549 196 F N -1.319 118.550 119.950 -0.135 0.000 2.643 196 F HA 0.716 5.241 4.527 -0.004 0.000 0.314 196 F C -0.717 174.988 175.800 -0.158 0.000 1.096 196 F CA -1.467 56.471 58.000 -0.103 0.000 0.953 196 F CB 0.717 39.715 39.000 -0.002 0.000 1.345 196 F HN -0.071 nan 8.300 nan 0.000 0.468 197 Y N 1.906 122.373 120.300 0.280 0.000 2.299 197 Y HA 0.574 5.123 4.550 -0.002 0.000 0.326 197 Y C 0.177 176.250 175.900 0.288 0.000 1.164 197 Y CA -0.559 57.648 58.100 0.177 0.000 1.234 197 Y CB 1.193 39.736 38.460 0.139 0.000 1.219 197 Y HN 0.454 nan 8.280 nan 0.000 0.497 198 I N 4.872 125.649 120.570 0.345 0.000 2.312 198 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 198 I C -0.675 175.584 176.117 0.238 0.000 1.008 198 I CA -0.290 61.189 61.300 0.298 0.000 1.226 198 I CB 0.692 38.811 38.000 0.198 0.000 1.371 198 I HN 0.387 nan 8.210 nan 0.000 0.468 199 I N 5.428 126.115 120.570 0.195 0.000 2.312 199 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 199 I C 0.215 176.376 176.117 0.074 0.000 1.008 199 I CA -0.048 61.305 61.300 0.088 0.000 1.226 199 I CB 1.467 39.470 38.000 0.005 0.000 1.371 199 I HN 0.455 nan 8.210 nan 0.000 0.468 200 S N 4.778 120.509 115.700 0.052 0.000 2.566 200 S HA 0.214 4.683 4.470 -0.001 0.000 0.324 200 S C -0.731 173.816 174.600 -0.088 0.000 1.081 200 S CA -0.657 57.565 58.200 0.038 0.000 1.105 200 S CB 0.630 63.897 63.200 0.112 0.000 0.981 200 S HN 0.557 nan 8.310 nan 0.000 0.464 201 D N 3.852 124.207 120.400 -0.075 0.000 2.456 201 D HA 0.207 4.846 4.640 -0.001 0.000 0.219 201 D C 0.105 176.321 176.300 -0.140 0.000 1.126 201 D CA -0.152 53.774 54.000 -0.124 0.000 0.890 201 D CB 0.680 41.493 40.800 0.021 0.000 1.025 201 D HN 0.622 nan 8.370 nan 0.000 0.511 202 E N 2.537 122.585 120.200 -0.255 0.000 2.609 202 E HA 0.047 4.396 4.350 -0.001 0.000 0.208 202 E C 1.694 178.130 176.600 -0.274 0.000 1.013 202 E CA -0.068 56.231 56.400 -0.169 0.000 1.093 202 E CB 0.749 30.434 29.700 -0.025 0.000 1.129 202 E HN 0.427 nan 8.360 nan 0.000 0.450 203 V N -1.822 117.866 119.914 -0.377 0.000 2.720 203 V HA -0.204 3.915 4.120 -0.001 0.000 0.256 203 V C 1.219 176.962 176.094 -0.587 0.000 1.082 203 V CA 1.281 63.265 62.300 -0.527 0.000 1.101 203 V CB -0.796 30.620 31.823 -0.679 0.000 0.693 203 V HN 0.322 nan 8.190 nan 0.000 0.479 204 Y N 2.047 122.141 120.300 -0.344 0.000 2.524 204 Y HA 0.212 4.761 4.550 -0.001 0.000 0.266 204 Y C 1.980 177.599 175.900 -0.468 0.000 1.180 204 Y CA -0.156 57.709 58.100 -0.391 0.000 1.244 204 Y CB -0.301 37.909 38.460 -0.416 0.000 1.125 204 Y HN 0.457 nan 8.280 nan 0.000 0.524 205 D N -1.501 118.676 120.400 -0.373 0.000 2.263 205 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 205 D C 1.643 177.643 176.300 -0.499 0.000 0.971 205 D CA 1.156 54.772 54.000 -0.641 0.000 0.867 205 D CB -0.151 40.407 40.800 -0.403 0.000 0.929 205 D HN 0.124 nan 8.370 nan 0.000 0.492 206 S N -0.646 114.860 115.700 -0.324 0.000 2.425 206 S HA 0.159 4.628 4.470 -0.001 0.000 0.225 206 S C 1.201 175.632 174.600 -0.280 0.000 1.024 206 S CA -0.197 57.850 58.200 -0.256 0.000 0.951 206 S CB -0.005 63.056 63.200 -0.232 0.000 0.796 206 S HN 0.237 nan 8.310 nan 0.000 0.498 207 L N 3.209 124.239 121.223 -0.322 0.000 2.480 207 L HA 0.278 4.618 4.340 -0.001 0.000 0.243 207 L C -0.528 175.924 176.870 -0.697 0.000 1.315 207 L CA -0.520 54.095 54.840 -0.376 0.000 1.231 207 L CB -0.070 41.828 42.059 -0.268 0.000 1.444 207 L HN 0.080 nan 8.230 nan 0.000 0.409 208 V N -2.633 116.884 119.914 -0.663 0.000 2.680 208 V HA 0.423 4.542 4.120 -0.001 0.000 0.309 208 V C -0.377 175.370 176.094 -0.579 0.000 1.052 208 V CA -0.640 61.247 62.300 -0.689 0.000 0.908 208 V CB 1.590 33.198 31.823 -0.359 0.000 1.001 208 V HN 0.302 nan 8.190 nan 0.000 0.431 209 Y N 1.260 121.583 120.300 0.038 0.000 2.696 209 Y HA 0.694 5.243 4.550 -0.001 0.000 0.260 209 Y C 0.760 176.696 175.900 0.060 0.000 1.165 209 Y CA -0.502 57.631 58.100 0.055 0.000 1.189 209 Y CB 0.486 38.990 38.460 0.074 0.000 1.180 209 Y HN 0.849 nan 8.280 nan 0.000 0.538 210 T N -0.075 114.551 114.554 0.119 0.000 2.786 210 T HA 0.144 4.493 4.350 -0.001 0.000 0.316 210 T C -0.399 174.359 174.700 0.096 0.000 1.503 210 T CA -0.580 61.589 62.100 0.115 0.000 1.019 210 T CB 1.418 70.364 68.868 0.129 0.000 1.415 210 T HN 0.236 nan 8.240 nan 0.000 0.496 211 D N 0.074 120.530 120.400 0.094 0.000 2.363 211 D HA 0.039 4.678 4.640 -0.001 0.000 0.214 211 D C 1.007 177.366 176.300 0.098 0.000 1.093 211 D CA 0.059 54.114 54.000 0.091 0.000 0.837 211 D CB 0.173 41.014 40.800 0.068 0.000 0.948 211 D HN 0.752 nan 8.370 nan 0.000 0.507 212 E N -0.209 120.056 120.200 0.109 0.000 2.489 212 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 212 E C 0.121 176.792 176.600 0.117 0.000 1.057 212 E CA -0.638 55.819 56.400 0.096 0.000 0.866 212 E CB -0.435 29.317 29.700 0.086 0.000 0.916 212 E HN 0.098 nan 8.360 nan 0.000 0.500 213 F N 2.343 122.313 119.950 0.033 0.000 2.602 213 F HA 0.139 4.665 4.527 -0.002 0.000 0.385 213 F C -0.600 175.238 175.800 0.063 0.000 1.063 213 F CA 0.413 58.434 58.000 0.035 0.000 1.233 213 F CB 0.689 39.697 39.000 0.014 0.000 1.067 213 F HN -0.194 nan 8.300 nan 0.000 0.564 214 T N 5.737 119.794 114.554 -0.829 0.000 2.792 214 T HA 0.297 4.646 4.350 -0.001 0.000 0.280 214 T C -0.421 173.622 174.700 -1.095 0.000 0.990 214 T CA -0.648 61.036 62.100 -0.693 0.000 0.960 214 T CB 1.310 70.008 68.868 -0.282 0.000 0.939 214 T HN 0.659 nan 8.240 nan 0.000 0.439 215 S N 1.847 117.096 115.700 -0.752 0.000 2.610 215 S HA 0.305 4.775 4.470 -0.001 0.000 0.273 215 S C 1.472 175.908 174.600 -0.273 0.000 1.274 215 S CA -0.727 57.223 58.200 -0.416 0.000 1.023 215 S CB 0.330 63.358 63.200 -0.287 0.000 0.962 215 S HN 0.597 nan 8.310 nan 0.000 0.523 216 I N 4.017 124.510 120.570 -0.128 0.000 2.423 216 I HA -0.102 4.067 4.170 -0.001 0.000 0.254 216 I C 1.685 177.660 176.117 -0.236 0.000 1.151 216 I CA 1.496 62.733 61.300 -0.106 0.000 1.421 216 I CB -0.278 37.730 38.000 0.014 0.000 1.079 216 I HN 0.751 nan 8.210 nan 0.000 0.431 217 L N -0.416 120.559 121.223 -0.413 0.000 2.465 217 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 217 L C 1.683 178.284 176.870 -0.448 0.000 1.145 217 L CA 0.522 55.000 54.840 -0.604 0.000 0.834 217 L CB -0.796 40.638 42.059 -1.042 0.000 0.944 217 L HN 0.206 nan 8.230 nan 0.000 0.451 218 D N 0.143 120.345 120.400 -0.329 0.000 2.224 218 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 218 D C 1.944 178.180 176.300 -0.108 0.000 0.965 218 D CA 1.385 55.320 54.000 -0.108 0.000 0.852 218 D CB 0.411 41.168 40.800 -0.070 0.000 0.947 218 D HN 0.369 nan 8.370 nan 0.000 0.494 219 V N -1.863 117.964 119.914 -0.144 0.000 3.528 219 V HA 0.233 4.353 4.120 -0.001 0.000 0.294 219 V C 0.642 176.652 176.094 -0.140 0.000 1.404 219 V CA -0.133 62.095 62.300 -0.119 0.000 1.065 219 V CB 0.129 31.891 31.823 -0.103 0.000 0.904 219 V HN 0.013 nan 8.190 nan 0.000 0.435 220 S N 0.334 115.922 115.700 -0.186 0.000 2.651 220 S HA 0.699 5.168 4.470 -0.001 0.000 0.291 220 S C -0.621 173.851 174.600 -0.214 0.000 1.141 220 S CA -0.555 57.516 58.200 -0.215 0.000 1.027 220 S CB 1.957 64.981 63.200 -0.294 0.000 1.043 220 S HN 0.525 nan 8.310 nan 0.000 0.530 221 E N 0.457 120.540 120.200 -0.194 0.000 2.187 221 E HA 0.607 4.956 4.350 -0.001 0.000 0.268 221 E C 0.271 176.747 176.600 -0.207 0.000 0.896 221 E CA -0.470 55.825 56.400 -0.175 0.000 0.766 221 E CB 1.559 31.194 29.700 -0.109 0.000 1.142 221 E HN 1.202 nan 8.360 nan 0.000 0.408 222 G N 1.419 110.075 108.800 -0.240 0.000 2.860 222 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.553 222 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.553 222 G C -0.353 174.354 174.900 -0.323 0.000 1.439 222 G CA -0.556 44.442 45.100 -0.169 0.000 0.879 222 G HN 0.520 nan 8.290 nan 0.000 0.545 223 F N 0.024 119.970 119.950 -0.005 0.000 2.698 223 F HA 0.265 4.791 4.527 -0.002 0.000 0.304 223 F C 1.799 177.630 175.800 0.052 0.000 1.108 223 F CA 0.032 58.045 58.000 0.022 0.000 1.263 223 F CB 0.760 39.778 39.000 0.029 0.000 1.013 223 F HN 0.398 nan 8.300 nan 0.000 0.532 224 D N 0.706 121.182 120.400 0.127 0.000 2.149 224 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 224 D C 1.614 177.960 176.300 0.076 0.000 0.990 224 D CA 1.439 55.492 54.000 0.089 0.000 0.839 224 D CB 0.048 40.847 40.800 -0.001 0.000 0.948 224 D HN 0.283 nan 8.370 nan 0.000 0.460 225 R N -0.647 119.867 120.500 0.022 0.000 2.600 225 R HA 0.248 4.588 4.340 -0.001 0.000 0.392 225 R C -0.441 175.965 176.300 0.177 0.000 1.032 225 R CA -0.226 55.845 56.100 -0.048 0.000 1.139 225 R CB 1.377 31.521 30.300 -0.260 0.000 1.400 225 R HN -0.009 nan 8.270 nan 0.000 0.566 226 I N 1.347 122.067 120.570 0.251 0.000 2.433 226 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 226 I C -0.222 176.111 176.117 0.359 0.000 1.001 226 I CA -1.002 60.451 61.300 0.255 0.000 1.119 226 I CB 2.025 40.087 38.000 0.103 0.000 1.289 226 I HN -0.266 nan 8.210 nan 0.000 0.438 227 V N 7.302 127.376 119.914 0.266 0.000 2.350 227 V HA 0.276 4.395 4.120 -0.001 0.000 0.285 227 V C -0.725 175.497 176.094 0.214 0.000 1.014 227 V CA -0.766 61.642 62.300 0.181 0.000 0.831 227 V CB 1.531 33.359 31.823 0.009 0.000 1.000 227 V HN 0.567 nan 8.190 nan 0.000 0.433 228 Y N 6.262 126.644 120.300 0.137 0.000 2.328 228 Y HA 0.721 5.269 4.550 -0.002 0.000 0.337 228 Y C -0.377 175.544 175.900 0.035 0.000 1.008 228 Y CA -0.756 57.417 58.100 0.121 0.000 1.129 228 Y CB 1.171 39.783 38.460 0.253 0.000 1.185 228 Y HN 0.538 nan 8.280 nan 0.000 0.476 229 I N 6.908 127.131 120.570 -0.578 0.000 2.436 229 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 229 I C -0.642 174.984 176.117 -0.818 0.000 1.010 229 I CA -0.658 60.313 61.300 -0.548 0.000 1.098 229 I CB 1.707 39.520 38.000 -0.311 0.000 1.266 229 I HN 0.679 nan 8.210 nan 0.000 0.434 230 N N 3.044 121.196 118.700 -0.914 0.000 3.243 230 N HA 0.816 5.556 4.740 -0.001 0.000 0.280 230 N C -0.886 173.960 175.510 -1.107 0.000 1.545 230 N CA -0.183 52.315 53.050 -0.920 0.000 0.854 230 N CB 2.596 40.666 38.487 -0.695 0.000 1.612 230 N HN 0.801 nan 8.380 nan 0.000 0.577 231 G N -0.756 107.566 108.800 -0.798 0.000 2.348 231 G HA2 0.295 4.254 3.960 -0.001 0.000 0.296 231 G HA3 0.295 4.254 3.960 -0.001 0.000 0.296 231 G C -1.158 173.476 174.900 -0.444 0.000 1.258 231 G CA -0.421 44.362 45.100 -0.528 0.000 0.868 231 G HN 0.305 nan 8.290 nan 0.000 0.488 232 F N 0.573 120.530 119.950 0.012 0.000 2.704 232 F HA 0.275 4.800 4.527 -0.002 0.000 0.304 232 F C 2.579 178.428 175.800 0.081 0.000 1.094 232 F CA 0.730 58.789 58.000 0.098 0.000 1.275 232 F CB 0.978 39.994 39.000 0.027 0.000 1.073 232 F HN 0.312 nan 8.300 nan 0.000 0.586 233 S N 0.290 116.072 115.700 0.137 0.000 2.359 233 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 233 S C 2.137 176.772 174.600 0.058 0.000 1.035 233 S CA 1.370 59.635 58.200 0.108 0.000 1.018 233 S CB -0.020 63.194 63.200 0.023 0.000 0.876 233 S HN 0.180 nan 8.310 nan 0.000 0.448 234 K N 1.227 121.579 120.400 -0.080 0.000 2.141 234 K HA 0.169 4.488 4.320 -0.001 0.000 0.202 234 K C 2.487 179.024 176.600 -0.104 0.000 1.045 234 K CA 1.150 57.379 56.287 -0.096 0.000 0.971 234 K CB -1.153 31.143 32.500 -0.341 0.000 0.795 234 K HN 0.489 nan 8.250 nan 0.000 0.459 235 S N 0.631 116.234 115.700 -0.161 0.000 2.399 235 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 235 S C 1.172 175.543 174.600 -0.382 0.000 1.022 235 S CA 1.211 59.247 58.200 -0.274 0.000 0.983 235 S CB -0.327 62.693 63.200 -0.299 0.000 0.803 235 S HN 0.428 nan 8.310 nan 0.000 0.480 236 H N -0.281 118.809 119.070 0.034 0.000 2.916 236 H HA 0.494 5.049 4.556 -0.002 0.000 0.262 236 H C 0.388 175.787 175.328 0.119 0.000 1.178 236 H CA 0.074 56.174 56.048 0.086 0.000 1.090 236 H CB 0.623 30.474 29.762 0.149 0.000 1.657 236 H HN 0.323 nan 8.280 nan 0.000 0.601 237 S N 0.918 116.730 115.700 0.186 0.000 3.628 237 S HA -0.224 4.245 4.470 -0.001 0.000 0.373 237 S C 0.458 175.226 174.600 0.281 0.000 0.968 237 S CA 0.571 58.899 58.200 0.214 0.000 1.215 237 S CB -1.144 62.207 63.200 0.251 0.000 0.912 237 S HN 0.543 nan 8.310 nan 0.000 0.495 238 M N 1.029 120.811 119.600 0.304 0.000 2.778 238 M HA 0.091 4.570 4.480 -0.001 0.000 0.359 238 M C 1.691 178.236 176.300 0.408 0.000 1.216 238 M CA 0.402 55.963 55.300 0.436 0.000 0.935 238 M CB 0.212 32.984 32.600 0.286 0.000 1.330 238 M HN 0.563 nan 8.290 nan 0.000 0.516 239 T N -2.370 112.345 114.554 0.268 0.000 2.699 239 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 239 T C 1.867 176.669 174.700 0.170 0.000 1.036 239 T CA 1.864 64.080 62.100 0.193 0.000 1.147 239 T CB -0.721 68.240 68.868 0.155 0.000 0.862 239 T HN 0.580 nan 8.240 nan 0.000 0.446 240 G N -0.559 108.316 108.800 0.125 0.000 2.598 240 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.215 240 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.215 240 G C 1.056 175.927 174.900 -0.047 0.000 1.131 240 G CA 0.006 45.107 45.100 0.003 0.000 0.785 240 G HN 0.646 nan 8.290 nan 0.000 0.539 241 W N 0.255 121.586 121.300 0.051 0.000 2.467 241 W HA 0.168 4.827 4.660 -0.002 0.000 0.275 241 W C 0.768 177.308 176.519 0.035 0.000 1.239 241 W CA 0.124 57.489 57.345 0.034 0.000 1.266 241 W CB 0.312 29.780 29.460 0.014 0.000 1.112 241 W HN -0.006 nan 8.180 nan 0.000 0.576 242 R N -0.379 120.275 120.500 0.256 0.000 3.152 242 R HA -0.153 4.186 4.340 -0.001 0.000 0.252 242 R C -1.347 175.060 176.300 0.177 0.000 0.930 242 R CA 0.522 56.727 56.100 0.175 0.000 0.642 242 R CB -2.956 27.416 30.300 0.120 0.000 1.205 242 R HN 0.082 nan 8.270 nan 0.000 0.452 243 V N -0.259 119.778 119.914 0.204 0.000 2.443 243 V HA 0.858 4.977 4.120 -0.001 0.000 0.293 243 V C 0.966 177.235 176.094 0.292 0.000 1.021 243 V CA -0.082 62.340 62.300 0.203 0.000 0.848 243 V CB 2.225 34.113 31.823 0.107 0.000 0.998 243 V HN 0.631 nan 8.190 nan 0.000 0.424 244 G N 3.264 112.188 108.800 0.207 0.000 2.921 244 G HA2 0.889 4.848 3.960 -0.001 0.000 0.291 244 G HA3 0.889 4.848 3.960 -0.001 0.000 0.291 244 G C -1.667 173.325 174.900 0.154 0.000 1.370 244 G CA -0.650 44.494 45.100 0.074 0.000 0.847 244 G HN 0.932 nan 8.290 nan 0.000 0.532 245 Y N -2.359 117.951 120.300 0.017 0.000 2.677 245 Y HA 0.775 5.323 4.550 -0.002 0.000 0.334 245 Y C -1.696 174.188 175.900 -0.028 0.000 1.196 245 Y CA -1.537 56.568 58.100 0.008 0.000 1.059 245 Y CB 1.580 40.061 38.460 0.035 0.000 1.315 245 Y HN 0.684 nan 8.280 nan 0.000 0.455 246 L N 3.067 124.407 121.223 0.195 0.000 2.386 246 L HA 0.818 5.157 4.340 -0.001 0.000 0.271 246 L C -1.685 175.278 176.870 0.154 0.000 0.993 246 L CA -0.852 54.052 54.840 0.106 0.000 0.819 246 L CB 1.606 43.668 42.059 0.005 0.000 1.294 246 L HN 0.745 nan 8.230 nan 0.000 0.414 247 I N 4.069 124.739 120.570 0.166 0.000 2.436 247 I HA 0.576 4.745 4.170 -0.001 0.000 0.289 247 I C -0.260 175.763 176.117 -0.156 0.000 1.010 247 I CA -0.194 61.078 61.300 -0.048 0.000 1.098 247 I CB 1.857 39.822 38.000 -0.059 0.000 1.266 247 I HN 0.668 nan 8.210 nan 0.000 0.434 248 S N 3.002 118.519 115.700 -0.305 0.000 2.929 248 S HA 0.493 4.962 4.470 -0.001 0.000 0.311 248 S C -0.527 173.962 174.600 -0.185 0.000 1.213 248 S CA -0.360 57.753 58.200 -0.145 0.000 0.908 248 S CB 1.232 64.442 63.200 0.017 0.000 1.287 248 S HN 0.738 nan 8.310 nan 0.000 0.594 249 S N 0.729 116.466 115.700 0.063 0.000 2.576 249 S HA 0.224 4.693 4.470 -0.001 0.000 0.272 249 S C 0.806 175.403 174.600 -0.005 0.000 1.352 249 S CA 0.061 58.300 58.200 0.065 0.000 1.021 249 S CB 0.034 63.312 63.200 0.130 0.000 0.887 249 S HN 0.722 nan 8.310 nan 0.000 0.542 250 E N 0.730 120.930 120.200 0.000 0.000 2.153 250 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 250 E C 1.968 178.569 176.600 0.002 0.000 0.988 250 E CA 1.194 57.588 56.400 -0.010 0.000 0.811 250 E CB -0.125 29.574 29.700 -0.001 0.000 0.746 250 E HN 0.777 nan 8.360 nan 0.000 0.466 251 K N 0.848 121.262 120.400 0.022 0.000 2.002 251 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 251 K C 2.040 178.647 176.600 0.011 0.000 1.048 251 K CA 1.352 57.656 56.287 0.027 0.000 0.930 251 K CB 0.009 32.541 32.500 0.053 0.000 0.714 251 K HN -0.046 nan 8.250 nan 0.000 0.438 252 V N 1.247 121.166 119.914 0.008 0.000 2.427 252 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 252 V C 2.428 178.490 176.094 -0.053 0.000 1.051 252 V CA 1.821 64.096 62.300 -0.041 0.000 1.048 252 V CB -0.588 31.193 31.823 -0.070 0.000 0.666 252 V HN 0.519 nan 8.190 nan 0.000 0.456 253 A N -0.429 122.365 122.820 -0.044 0.000 1.940 253 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 253 A C 2.403 179.966 177.584 -0.034 0.000 1.176 253 A CA 2.557 54.565 52.037 -0.047 0.000 0.631 253 A CB -0.896 18.070 19.000 -0.058 0.000 0.814 253 A HN 0.483 nan 8.150 nan 0.000 0.446 254 T N -0.126 114.414 114.554 -0.023 0.000 2.777 254 T HA 0.042 4.391 4.350 -0.001 0.000 0.266 254 T C 2.248 176.940 174.700 -0.015 0.000 1.040 254 T CA 1.476 63.567 62.100 -0.015 0.000 1.141 254 T CB -0.392 68.474 68.868 -0.004 0.000 0.868 254 T HN 0.594 nan 8.240 nan 0.000 0.444 255 A N 0.890 123.699 122.820 -0.018 0.000 1.877 255 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 255 A C 2.545 180.110 177.584 -0.031 0.000 1.186 255 A CA 1.432 53.457 52.037 -0.020 0.000 0.620 255 A CB -1.076 17.904 19.000 -0.032 0.000 0.822 255 A HN 0.347 nan 8.150 nan 0.000 0.443 256 V N 0.451 120.336 119.914 -0.048 0.000 2.407 256 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 256 V C 2.955 179.029 176.094 -0.033 0.000 1.055 256 V CA 2.351 64.620 62.300 -0.052 0.000 1.049 256 V CB -0.689 31.095 31.823 -0.065 0.000 0.662 256 V HN 0.799 nan 8.190 nan 0.000 0.455 257 S N -0.325 115.356 115.700 -0.031 0.000 2.383 257 S HA -0.222 4.247 4.470 -0.001 0.000 0.227 257 S C 2.013 176.580 174.600 -0.055 0.000 1.026 257 S CA 1.517 59.695 58.200 -0.036 0.000 0.981 257 S CB -0.241 62.940 63.200 -0.032 0.000 0.818 257 S HN 0.638 nan 8.310 nan 0.000 0.472 258 K N 0.567 120.947 120.400 -0.034 0.000 2.026 258 K HA -0.003 4.316 4.320 -0.001 0.000 0.208 258 K C 2.079 178.692 176.600 0.023 0.000 1.048 258 K CA 1.517 57.793 56.287 -0.018 0.000 0.929 258 K CB -0.340 32.201 32.500 0.069 0.000 0.713 258 K HN 0.353 nan 8.250 nan 0.000 0.439 259 I N 1.519 122.110 120.570 0.035 0.000 2.127 259 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 259 I C 2.561 178.707 176.117 0.048 0.000 1.075 259 I CA 1.623 62.955 61.300 0.053 0.000 1.334 259 I CB -1.209 36.789 38.000 -0.005 0.000 1.040 259 I HN 0.241 nan 8.210 nan 0.000 0.405 260 Q N 0.877 120.684 119.800 0.011 0.000 2.096 260 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 260 Q C 2.522 178.505 176.000 -0.027 0.000 0.982 260 Q CA 2.543 58.354 55.803 0.014 0.000 0.850 260 Q CB -0.406 28.333 28.738 0.002 0.000 0.901 260 Q HN 0.406 nan 8.270 nan 0.000 0.422 261 S N -1.161 114.466 115.700 -0.122 0.000 2.368 261 S HA -0.161 4.308 4.470 -0.001 0.000 0.225 261 S C 1.631 176.082 174.600 -0.249 0.000 1.030 261 S CA 1.182 59.238 58.200 -0.240 0.000 0.999 261 S CB -0.335 62.621 63.200 -0.405 0.000 0.844 261 S HN 0.607 nan 8.310 nan 0.000 0.459 262 H N 0.466 119.540 119.070 0.008 0.000 2.544 262 H HA 0.137 4.697 4.556 0.006 0.000 0.269 262 H C 2.388 177.734 175.328 0.030 0.000 0.970 262 H CA 1.528 57.583 56.048 0.011 0.000 1.219 262 H CB -0.353 29.417 29.762 0.013 0.000 1.421 262 H HN 0.682 nan 8.280 nan 0.000 0.555 263 T N -1.667 112.968 114.554 0.135 0.000 2.904 263 T HA -0.060 4.290 4.350 -0.001 0.000 0.243 263 T C 2.002 176.757 174.700 0.091 0.000 1.024 263 T CA 1.411 63.588 62.100 0.129 0.000 1.158 263 T CB -0.418 68.553 68.868 0.171 0.000 0.867 263 T HN 0.332 nan 8.240 nan 0.000 0.429 264 T N -2.061 112.538 114.554 0.075 0.000 2.975 264 T HA 0.446 4.795 4.350 -0.001 0.000 0.257 264 T C 0.874 175.605 174.700 0.051 0.000 1.003 264 T CA 0.562 62.702 62.100 0.066 0.000 0.932 264 T CB -0.145 68.766 68.868 0.071 0.000 1.087 264 T HN 0.535 nan 8.240 nan 0.000 0.512 265 S N 0.341 116.050 115.700 0.014 0.000 3.251 265 S HA -0.233 4.236 4.470 -0.001 0.000 0.633 265 S C 0.675 175.284 174.600 0.015 0.000 2.788 265 S CA 0.298 58.482 58.200 -0.026 0.000 3.086 265 S CB -1.820 61.341 63.200 -0.066 0.000 0.327 265 S HN 1.684 nan 8.310 nan 0.000 1.718 266 C N 2.642 121.956 119.300 0.024 0.000 2.692 266 C HA 0.528 4.988 4.460 -0.001 0.000 0.409 266 C C 1.249 176.289 174.990 0.084 0.000 1.284 266 C CA -0.282 58.769 59.018 0.055 0.000 1.909 266 C CB -1.759 26.031 27.740 0.083 0.000 2.713 266 C HN 0.998 nan 8.230 nan 0.000 0.649 267 I N 0.830 121.441 120.570 0.068 0.000 2.886 267 I HA 0.253 4.422 4.170 -0.001 0.000 0.299 267 I C 0.758 176.928 176.117 0.089 0.000 1.044 267 I CA -0.361 60.986 61.300 0.078 0.000 1.310 267 I CB 0.244 38.286 38.000 0.069 0.000 1.441 267 I HN 0.866 nan 8.210 nan 0.000 0.578 268 N N 2.952 121.713 118.700 0.102 0.000 2.223 268 N HA -0.101 4.638 4.740 -0.001 0.000 0.271 268 N C 0.705 176.284 175.510 0.115 0.000 1.315 268 N CA 0.804 53.926 53.050 0.120 0.000 0.835 268 N CB 0.792 39.358 38.487 0.132 0.000 1.066 268 N HN 0.815 nan 8.380 nan 0.000 0.486 269 T N 3.310 117.950 114.554 0.144 0.000 2.821 269 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 269 T C 1.998 176.743 174.700 0.074 0.000 1.046 269 T CA 1.133 63.306 62.100 0.122 0.000 1.139 269 T CB 0.003 69.030 68.868 0.265 0.000 0.871 269 T HN 0.441 nan 8.240 nan 0.000 0.454 270 V N 2.188 122.252 119.914 0.249 0.000 2.282 270 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 270 V C 2.986 179.193 176.094 0.189 0.000 1.057 270 V CA 1.792 64.266 62.300 0.290 0.000 1.032 270 V CB -1.442 30.650 31.823 0.449 0.000 0.645 270 V HN 0.548 nan 8.190 nan 0.000 0.447 271 A N -0.703 122.276 122.820 0.264 0.000 1.908 271 A HA -0.311 4.008 4.320 -0.001 0.000 0.218 271 A C 2.217 179.707 177.584 -0.158 0.000 1.181 271 A CA 2.147 54.303 52.037 0.198 0.000 0.627 271 A CB -0.524 18.657 19.000 0.302 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.445 272 Q N -1.696 117.992 119.800 -0.186 0.000 2.050 272 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 272 Q C 1.967 177.643 176.000 -0.540 0.000 0.980 272 Q CA 1.925 57.504 55.803 -0.372 0.000 0.840 272 Q CB -0.357 28.138 28.738 -0.404 0.000 0.898 272 Q HN 0.863 nan 8.270 nan 0.000 0.424 273 Y N 0.260 120.317 120.300 -0.404 0.000 2.293 273 Y HA -0.180 4.370 4.550 -0.001 0.000 0.291 273 Y C 2.448 178.111 175.900 -0.394 0.000 1.137 273 Y CA 0.790 58.636 58.100 -0.423 0.000 1.202 273 Y CB -0.293 37.807 38.460 -0.601 0.000 0.990 273 Y HN 0.154 nan 8.280 nan 0.000 0.537 274 A N 0.231 122.842 122.820 -0.348 0.000 1.877 274 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 274 A C 2.425 179.606 177.584 -0.672 0.000 1.186 274 A CA 1.896 53.578 52.037 -0.591 0.000 0.620 274 A CB -1.237 17.064 19.000 -1.166 0.000 0.822 274 A HN 0.406 nan 8.150 nan 0.000 0.443 275 A N -0.686 121.674 122.820 -0.767 0.000 1.933 275 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 275 A C 2.118 179.260 177.584 -0.736 0.000 1.175 275 A CA 1.673 53.045 52.037 -1.108 0.000 0.628 275 A CB -0.580 17.675 19.000 -1.241 0.000 0.814 275 A HN 0.694 nan 8.150 nan 0.000 0.444 276 L N -0.190 120.750 121.223 -0.473 0.000 2.046 276 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 276 L C 2.225 178.969 176.870 -0.210 0.000 1.077 276 L CA 2.708 57.375 54.840 -0.287 0.000 0.747 276 L CB -0.501 41.404 42.059 -0.257 0.000 0.896 276 L HN 0.329 nan 8.230 nan 0.000 0.432 277 K N 0.077 120.343 120.400 -0.224 0.000 2.097 277 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 277 K C 1.991 178.477 176.600 -0.189 0.000 1.050 277 K CA 1.445 57.634 56.287 -0.164 0.000 0.938 277 K CB -0.587 31.824 32.500 -0.148 0.000 0.718 277 K HN 0.376 nan 8.250 nan 0.000 0.442 278 A N 0.860 123.483 122.820 -0.328 0.000 1.978 278 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 278 A C 2.130 179.591 177.584 -0.205 0.000 1.170 278 A CA 1.551 53.347 52.037 -0.402 0.000 0.636 278 A CB -0.732 17.866 19.000 -0.670 0.000 0.810 278 A HN 0.351 nan 8.150 nan 0.000 0.448 279 L N -0.706 120.498 121.223 -0.032 0.000 2.129 279 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 279 L C 2.204 179.108 176.870 0.055 0.000 1.087 279 L CA 1.676 56.567 54.840 0.086 0.000 0.757 279 L CB -0.476 41.614 42.059 0.052 0.000 0.896 279 L HN 0.494 nan 8.230 nan 0.000 0.434 280 E N -1.049 119.158 120.200 0.011 0.000 2.478 280 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 280 E C 0.023 176.656 176.600 0.054 0.000 1.045 280 E CA -0.141 56.273 56.400 0.024 0.000 0.868 280 E CB 0.457 30.157 29.700 0.000 0.000 0.885 280 E HN 0.175 nan 8.360 nan 0.000 0.505 281 V N 2.062 122.031 119.914 0.091 0.000 2.439 281 V HA 0.078 4.197 4.120 -0.001 0.000 0.282 281 V C -0.243 175.972 176.094 0.202 0.000 1.039 281 V CA -0.795 61.586 62.300 0.134 0.000 0.913 281 V CB 1.451 33.349 31.823 0.125 0.000 0.983 281 V HN 0.038 nan 8.190 nan 0.000 0.460 282 D N 3.582 124.059 120.400 0.128 0.000 2.308 282 D HA 0.148 4.787 4.640 -0.001 0.000 0.251 282 D C 0.764 177.114 176.300 0.082 0.000 1.127 282 D CA -0.285 53.771 54.000 0.094 0.000 0.876 282 D CB 0.843 41.687 40.800 0.072 0.000 1.176 282 D HN 0.616 nan 8.370 nan 0.000 0.446 283 N N 2.038 120.743 118.700 0.007 0.000 2.238 283 N HA 0.007 4.746 4.740 -0.001 0.000 0.222 283 N C 0.604 176.103 175.510 -0.018 0.000 1.133 283 N CA -0.294 52.730 53.050 -0.043 0.000 0.854 283 N CB 0.333 38.679 38.487 -0.235 0.000 1.041 283 N HN 0.166 nan 8.380 nan 0.000 0.510 284 S N 0.373 116.092 115.700 0.032 0.000 2.374 284 S HA -0.180 4.289 4.470 -0.001 0.000 0.227 284 S C 1.279 175.920 174.600 0.068 0.000 1.037 284 S CA 0.975 59.202 58.200 0.044 0.000 1.024 284 S CB -0.504 62.734 63.200 0.063 0.000 0.861 284 S HN 0.586 nan 8.310 nan 0.000 0.456 285 Y N 1.264 121.579 120.300 0.026 0.000 2.181 285 Y HA -0.140 4.410 4.550 -0.001 0.000 0.288 285 Y C 2.411 178.333 175.900 0.037 0.000 1.146 285 Y CA 1.967 60.103 58.100 0.061 0.000 1.164 285 Y CB -0.250 38.275 38.460 0.108 0.000 0.982 285 Y HN 0.228 nan 8.280 nan 0.000 0.515 286 M N -1.115 118.443 119.600 -0.070 0.000 2.099 286 M HA -0.192 4.287 4.480 -0.001 0.000 0.262 286 M C 1.855 178.071 176.300 -0.140 0.000 1.067 286 M CA 1.807 56.832 55.300 -0.459 0.000 1.124 286 M CB -0.285 31.901 32.600 -0.690 0.000 1.353 286 M HN 0.189 nan 8.290 nan 0.000 0.410 287 V N 0.629 120.517 119.914 -0.044 0.000 2.407 287 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 287 V C 2.334 178.516 176.094 0.146 0.000 1.055 287 V CA 2.117 64.471 62.300 0.091 0.000 1.049 287 V CB -0.858 30.976 31.823 0.018 0.000 0.662 287 V HN 0.581 nan 8.190 nan 0.000 0.455 288 Q N 0.165 119.967 119.800 0.003 0.000 2.123 288 Q HA -0.145 4.194 4.340 -0.001 0.000 0.199 288 Q C 2.140 178.085 176.000 -0.092 0.000 0.966 288 Q CA 2.308 58.093 55.803 -0.030 0.000 0.845 288 Q CB -0.625 28.062 28.738 -0.086 0.000 0.907 288 Q HN 0.603 nan 8.270 nan 0.000 0.439 289 T N 0.160 114.589 114.554 -0.208 0.000 2.684 289 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 289 T C 1.215 175.851 174.700 -0.107 0.000 1.036 289 T CA 1.529 63.509 62.100 -0.200 0.000 1.148 289 T CB -0.438 68.341 68.868 -0.148 0.000 0.863 289 T HN 0.256 nan 8.240 nan 0.000 0.436 290 F N 1.355 121.319 119.950 0.023 0.000 2.186 290 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 290 F C 2.375 178.131 175.800 -0.073 0.000 1.090 290 F CA 0.964 59.044 58.000 0.133 0.000 1.307 290 F CB -0.239 38.925 39.000 0.273 0.000 1.019 290 F HN 0.038 nan 8.300 nan 0.000 0.489 291 K N 0.860 121.295 120.400 0.057 0.000 2.063 291 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 291 K C 2.081 178.532 176.600 -0.247 0.000 1.048 291 K CA 1.972 58.093 56.287 -0.277 0.000 0.928 291 K CB -0.242 32.298 32.500 0.067 0.000 0.713 291 K HN 0.478 nan 8.250 nan 0.000 0.442 292 E N 0.003 120.125 120.200 -0.130 0.000 2.216 292 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 292 E C 1.862 178.388 176.600 -0.123 0.000 0.988 292 E CA 0.560 56.893 56.400 -0.112 0.000 0.834 292 E CB -0.009 29.640 29.700 -0.085 0.000 0.772 292 E HN 0.247 nan 8.360 nan 0.000 0.479 293 R N 0.807 121.214 120.500 -0.155 0.000 2.075 293 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 293 R C 2.513 178.548 176.300 -0.441 0.000 1.126 293 R CA 1.354 57.354 56.100 -0.166 0.000 0.963 293 R CB -0.239 30.024 30.300 -0.063 0.000 0.858 293 R HN 0.051 nan 8.270 nan 0.000 0.435 294 K N 1.180 121.152 120.400 -0.712 0.000 2.002 294 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 294 K C 1.486 177.797 176.600 -0.481 0.000 1.048 294 K CA 1.636 57.339 56.287 -0.973 0.000 0.930 294 K CB -0.257 31.708 32.500 -0.892 0.000 0.714 294 K HN 0.091 nan 8.250 nan 0.000 0.438 295 N N 0.582 119.106 118.700 -0.293 0.000 2.149 295 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 295 N C 1.677 177.134 175.510 -0.090 0.000 1.019 295 N CA 1.169 54.136 53.050 -0.137 0.000 0.857 295 N CB -0.524 37.920 38.487 -0.072 0.000 0.997 295 N HN 0.232 nan 8.380 nan 0.000 0.426 296 F N 1.125 120.950 119.950 -0.208 0.000 2.163 296 F HA -0.041 4.485 4.527 -0.002 0.000 0.297 296 F C 2.252 177.952 175.800 -0.167 0.000 1.094 296 F CA 0.676 58.581 58.000 -0.158 0.000 1.290 296 F CB -0.504 38.409 39.000 -0.146 0.000 1.017 296 F HN -0.141 nan 8.300 nan 0.000 0.483 297 V N -0.435 119.265 119.914 -0.357 0.000 2.453 297 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 297 V C 2.133 177.979 176.094 -0.413 0.000 1.048 297 V CA 1.833 63.869 62.300 -0.441 0.000 1.049 297 V CB -0.354 31.282 31.823 -0.312 0.000 0.672 297 V HN 0.229 nan 8.190 nan 0.000 0.457 298 V N 0.508 120.238 119.914 -0.307 0.000 2.237 298 V HA -0.294 3.826 4.120 -0.001 0.000 0.245 298 V C 2.495 178.572 176.094 -0.027 0.000 1.046 298 V CA 2.673 64.909 62.300 -0.106 0.000 1.007 298 V CB -0.735 31.105 31.823 0.028 0.000 0.638 298 V HN 0.786 nan 8.190 nan 0.000 0.445 299 E N 0.101 120.233 120.200 -0.113 0.000 2.070 299 E HA -0.329 4.020 4.350 -0.001 0.000 0.197 299 E C 2.330 178.833 176.600 -0.161 0.000 1.004 299 E CA 1.854 58.192 56.400 -0.103 0.000 0.805 299 E CB -0.151 29.485 29.700 -0.108 0.000 0.744 299 E HN 0.349 nan 8.360 nan 0.000 0.451 300 R N 0.357 120.651 120.500 -0.343 0.000 2.081 300 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 300 R C 2.333 178.508 176.300 -0.208 0.000 1.131 300 R CA 1.458 57.345 56.100 -0.355 0.000 0.960 300 R CB -0.504 29.418 30.300 -0.630 0.000 0.856 300 R HN 0.305 nan 8.270 nan 0.000 0.436 301 L N 0.051 121.155 121.223 -0.197 0.000 2.072 301 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 301 L C 2.348 179.270 176.870 0.087 0.000 1.079 301 L CA 1.280 56.042 54.840 -0.129 0.000 0.752 301 L CB -0.384 41.476 42.059 -0.330 0.000 0.906 301 L HN 0.174 nan 8.230 nan 0.000 0.436 302 K N 0.458 120.976 120.400 0.197 0.000 2.034 302 K HA -0.311 4.009 4.320 -0.001 0.000 0.214 302 K C 2.142 178.757 176.600 0.024 0.000 1.051 302 K CA 2.019 58.373 56.287 0.112 0.000 0.931 302 K CB -0.242 32.299 32.500 0.068 0.000 0.715 302 K HN 0.163 nan 8.250 nan 0.000 0.446 303 K N 0.873 121.269 120.400 -0.008 0.000 2.113 303 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 303 K C 1.880 178.469 176.600 -0.019 0.000 1.047 303 K CA 1.648 57.921 56.287 -0.023 0.000 0.928 303 K CB -0.035 32.438 32.500 -0.045 0.000 0.716 303 K HN 0.096 nan 8.250 nan 0.000 0.446 304 M N -0.425 119.159 119.600 -0.025 0.000 2.659 304 M HA 0.082 4.562 4.480 -0.001 0.000 0.243 304 M C 0.832 177.133 176.300 0.000 0.000 1.111 304 M CA 0.871 56.160 55.300 -0.018 0.000 1.070 304 M CB 0.548 33.123 32.600 -0.041 0.000 1.525 304 M HN 0.494 nan 8.290 nan 0.000 0.517 305 G N 0.882 109.686 108.800 0.008 0.000 2.147 305 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.244 305 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.244 305 G C -0.023 174.897 174.900 0.033 0.000 1.005 305 G CA -0.187 44.922 45.100 0.014 0.000 0.713 305 G HN 0.328 nan 8.290 nan 0.000 0.515 306 V N 0.352 120.299 119.914 0.055 0.000 2.607 306 V HA 0.417 4.536 4.120 -0.001 0.000 0.289 306 V C 0.775 176.992 176.094 0.206 0.000 1.053 306 V CA -0.145 62.213 62.300 0.097 0.000 0.996 306 V CB 1.616 33.400 31.823 -0.065 0.000 0.995 306 V HN 0.305 nan 8.190 nan 0.000 0.476 307 K N 4.862 125.391 120.400 0.216 0.000 2.185 307 K HA 0.728 5.047 4.320 -0.001 0.000 0.269 307 K C -0.999 175.830 176.600 0.383 0.000 0.987 307 K CA -0.211 56.166 56.287 0.149 0.000 0.865 307 K CB 1.488 34.029 32.500 0.067 0.000 1.090 307 K HN 0.612 nan 8.250 nan 0.000 0.450 308 F N -1.993 118.073 119.950 0.193 0.000 2.799 308 F HA 0.319 4.845 4.527 -0.002 0.000 0.316 308 F C -1.487 174.451 175.800 0.230 0.000 1.155 308 F CA -1.471 56.707 58.000 0.297 0.000 0.916 308 F CB 0.405 39.596 39.000 0.318 0.000 1.294 308 F HN 0.052 nan 8.300 nan 0.000 0.447 309 V N 1.472 121.658 119.914 0.454 0.000 2.432 309 V HA 0.245 4.364 4.120 -0.001 0.000 0.275 309 V C 0.163 176.556 176.094 0.499 0.000 1.043 309 V CA -0.531 61.960 62.300 0.318 0.000 0.925 309 V CB 1.187 33.220 31.823 0.350 0.000 0.985 309 V HN 0.842 nan 8.190 nan 0.000 0.466 310 E N 7.459 127.864 120.200 0.342 0.000 2.415 310 E HA 0.091 4.440 4.350 -0.001 0.000 0.260 310 E C -2.155 174.642 176.600 0.328 0.000 1.016 310 E CA -1.334 55.310 56.400 0.406 0.000 0.924 310 E CB 0.718 30.563 29.700 0.242 0.000 0.961 310 E HN 0.471 nan 8.360 nan 0.000 0.459 311 P HA 0.012 nan 4.420 nan 0.000 0.271 311 P C -0.568 176.925 177.300 0.322 0.000 1.216 311 P CA 0.319 63.601 63.100 0.303 0.000 0.771 311 P CB 0.913 32.823 31.700 0.350 0.000 0.864 312 E N 0.820 121.169 120.200 0.249 0.000 2.481 312 E HA 0.264 4.613 4.350 -0.001 0.000 0.198 312 E C 0.840 177.475 176.600 0.058 0.000 1.027 312 E CA -0.120 56.414 56.400 0.223 0.000 0.900 312 E CB 0.631 30.422 29.700 0.151 0.000 0.993 312 E HN 0.676 nan 8.360 nan 0.000 0.482 313 G N -0.045 108.757 108.800 0.004 0.000 2.550 313 G HA2 0.517 4.477 3.960 -0.001 0.000 0.293 313 G HA3 0.517 4.477 3.960 -0.001 0.000 0.293 313 G C -0.734 174.024 174.900 -0.236 0.000 1.402 313 G CA -0.235 44.666 45.100 -0.333 0.000 0.784 313 G HN 0.194 nan 8.290 nan 0.000 0.482 314 A N -1.315 121.241 122.820 -0.440 0.000 6.088 314 A HA 0.234 4.553 4.320 -0.001 0.000 0.261 314 A C 0.298 177.522 177.584 -0.601 0.000 2.138 314 A CA 1.902 53.466 52.037 -0.790 0.000 0.708 314 A CB -1.460 16.759 19.000 -1.303 0.000 1.068 314 A HN 2.422 nan 8.150 nan 0.000 0.364 315 F N -3.397 115.866 119.950 -1.146 0.000 2.733 315 F HA 0.698 5.225 4.527 -0.001 0.000 0.380 315 F C -0.449 174.256 175.800 -1.825 0.000 1.324 315 F CA -0.864 56.216 58.000 -1.533 0.000 1.178 315 F CB -0.397 37.855 39.000 -1.245 0.000 1.093 315 F HN 0.487 nan 8.300 nan 0.000 0.512 316 Y N 1.235 121.199 120.300 -0.559 0.000 2.509 316 Y HA 0.725 5.275 4.550 -0.001 0.000 0.341 316 Y C -0.766 175.213 175.900 0.132 0.000 1.038 316 Y CA -1.940 56.027 58.100 -0.222 0.000 1.089 316 Y CB 2.055 40.308 38.460 -0.344 0.000 1.241 316 Y HN 0.195 nan 8.280 nan 0.000 0.468 317 L N 3.014 124.473 121.223 0.393 0.000 2.406 317 L HA 0.518 4.858 4.340 -0.001 0.000 0.272 317 L C -1.829 175.278 176.870 0.394 0.000 0.980 317 L CA -0.564 54.492 54.840 0.360 0.000 0.831 317 L CB 1.182 43.398 42.059 0.262 0.000 1.253 317 L HN 0.741 nan 8.230 nan 0.000 0.406 318 F N 6.643 126.701 119.950 0.181 0.000 2.293 318 F HA 0.431 4.958 4.527 -0.001 0.000 0.370 318 F C -0.497 175.560 175.800 0.429 0.000 1.090 318 F CA -0.892 57.180 58.000 0.120 0.000 1.133 318 F CB 0.471 39.389 39.000 -0.136 0.000 1.360 318 F HN 0.406 nan 8.300 nan 0.000 0.489 319 F N 2.816 122.837 119.950 0.118 0.000 2.497 319 F HA 0.658 5.185 4.527 -0.001 0.000 0.331 319 F C -0.895 174.889 175.800 -0.027 0.000 1.060 319 F CA -1.486 56.626 58.000 0.186 0.000 0.989 319 F CB 0.818 39.884 39.000 0.109 0.000 1.245 319 F HN 0.122 nan 8.300 nan 0.000 0.486 320 K N 1.949 122.410 120.400 0.102 0.000 2.201 320 K HA 0.572 4.891 4.320 -0.001 0.000 0.278 320 K C -1.134 175.313 176.600 -0.255 0.000 1.027 320 K CA -0.578 55.432 56.287 -0.462 0.000 0.909 320 K CB 1.097 33.366 32.500 -0.385 0.000 1.062 320 K HN 0.759 nan 8.250 nan 0.000 0.465 321 V N 0.100 119.740 119.914 -0.457 0.000 2.815 321 V HA 0.856 4.975 4.120 -0.001 0.000 0.314 321 V C -0.067 175.918 176.094 -0.182 0.000 1.064 321 V CA -1.081 60.999 62.300 -0.366 0.000 0.952 321 V CB 1.288 32.599 31.823 -0.853 0.000 1.020 321 V HN 0.825 nan 8.190 nan 0.000 0.439 322 R N 1.148 121.641 120.500 -0.012 0.000 2.539 322 R HA 0.765 5.104 4.340 -0.001 0.000 0.275 322 R C 1.145 177.484 176.300 0.064 0.000 1.077 322 R CA 0.772 56.886 56.100 0.024 0.000 1.097 322 R CB -0.176 30.161 30.300 0.062 0.000 1.018 322 R HN 2.868 nan 8.270 nan 0.000 0.483 323 G N 0.589 109.411 108.800 0.037 0.000 2.552 323 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.265 323 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.265 323 G C -0.317 174.616 174.900 0.055 0.000 1.234 323 G CA 0.328 45.461 45.100 0.056 0.000 0.944 323 G HN 1.137 nan 8.290 nan 0.000 0.568 324 D N 1.580 122.030 120.400 0.083 0.000 2.308 324 D HA 0.293 4.933 4.640 -0.001 0.000 0.251 324 D C 1.681 178.054 176.300 0.120 0.000 1.127 324 D CA 0.303 54.353 54.000 0.083 0.000 0.876 324 D CB 0.663 41.511 40.800 0.080 0.000 1.176 324 D HN 0.467 nan 8.370 nan 0.000 0.446 325 D N 2.651 123.098 120.400 0.079 0.000 2.162 325 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 325 D C 1.791 178.173 176.300 0.136 0.000 0.967 325 D CA 0.326 54.367 54.000 0.069 0.000 0.840 325 D CB -0.027 40.766 40.800 -0.012 0.000 0.972 325 D HN 0.254 nan 8.370 nan 0.000 0.482 326 V N 1.660 121.637 119.914 0.105 0.000 2.287 326 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 326 V C 2.588 178.752 176.094 0.117 0.000 1.053 326 V CA 2.002 64.360 62.300 0.096 0.000 1.027 326 V CB -0.583 31.278 31.823 0.063 0.000 0.646 326 V HN 0.177 nan 8.190 nan 0.000 0.447 327 K N -0.778 119.698 120.400 0.126 0.000 2.097 327 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 327 K C 2.114 178.820 176.600 0.177 0.000 1.050 327 K CA 1.679 58.041 56.287 0.125 0.000 0.938 327 K CB -0.401 32.165 32.500 0.110 0.000 0.718 327 K HN 0.440 nan 8.250 nan 0.000 0.442 328 F N 1.551 121.556 119.950 0.091 0.000 2.091 328 F HA -0.352 4.174 4.527 -0.001 0.000 0.299 328 F C 2.134 177.971 175.800 0.061 0.000 1.103 328 F CA 1.474 59.558 58.000 0.140 0.000 1.228 328 F CB -0.180 38.885 39.000 0.108 0.000 0.984 328 F HN 0.012 nan 8.300 nan 0.000 0.477 329 C N 0.094 119.567 119.300 0.288 0.000 2.467 329 C HA -0.069 4.390 4.460 -0.001 0.000 0.279 329 C C 2.558 177.564 174.990 0.026 0.000 1.347 329 C CA 0.797 59.908 59.018 0.155 0.000 1.748 329 C CB -1.061 26.773 27.740 0.156 0.000 1.977 329 C HN 0.517 nan 8.230 nan 0.000 0.501 330 E N 0.630 120.854 120.200 0.041 0.000 2.077 330 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 330 E C 2.387 178.977 176.600 -0.017 0.000 0.989 330 E CA 1.074 57.484 56.400 0.017 0.000 0.800 330 E CB -0.086 29.636 29.700 0.036 0.000 0.746 330 E HN 0.596 nan 8.360 nan 0.000 0.452 331 R N 0.151 120.638 120.500 -0.022 0.000 2.075 331 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 331 R C 2.458 178.656 176.300 -0.169 0.000 1.114 331 R CA 0.560 56.658 56.100 -0.003 0.000 0.972 331 R CB -0.277 30.110 30.300 0.145 0.000 0.869 331 R HN 0.098 nan 8.270 nan 0.000 0.437 332 L N 1.016 121.924 121.223 -0.524 0.000 2.046 332 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 332 L C 2.046 178.707 176.870 -0.348 0.000 1.077 332 L CA 1.392 55.715 54.840 -0.863 0.000 0.747 332 L CB -0.415 41.055 42.059 -0.983 0.000 0.896 332 L HN 0.110 nan 8.230 nan 0.000 0.432 333 L N 0.203 121.314 121.223 -0.186 0.000 1.994 333 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 333 L C 2.624 179.458 176.870 -0.060 0.000 1.071 333 L CA 2.386 57.176 54.840 -0.084 0.000 0.745 333 L CB -0.955 41.084 42.059 -0.034 0.000 0.892 333 L HN 0.663 nan 8.230 nan 0.000 0.431 334 E N -1.187 118.985 120.200 -0.047 0.000 2.152 334 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 334 E C 1.671 178.266 176.600 -0.009 0.000 0.983 334 E CA 1.480 57.871 56.400 -0.016 0.000 0.818 334 E CB -0.315 29.386 29.700 0.000 0.000 0.758 334 E HN 0.706 nan 8.360 nan 0.000 0.467 335 E N 0.063 120.254 120.200 -0.015 0.000 2.127 335 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 335 E C 1.617 178.222 176.600 0.008 0.000 0.964 335 E CA 0.356 56.771 56.400 0.024 0.000 0.832 335 E CB 0.363 30.126 29.700 0.106 0.000 0.790 335 E HN 0.011 nan 8.360 nan 0.000 0.465 336 K N 0.317 120.688 120.400 -0.048 0.000 2.373 336 K HA 0.111 4.430 4.320 -0.001 0.000 0.200 336 K C -0.204 176.374 176.600 -0.037 0.000 1.054 336 K CA 0.127 56.389 56.287 -0.042 0.000 1.065 336 K CB 0.877 33.321 32.500 -0.092 0.000 0.886 336 K HN -0.073 nan 8.250 nan 0.000 0.546 337 K N 0.541 120.915 120.400 -0.043 0.000 3.077 337 K HA -0.132 4.187 4.320 -0.001 0.000 0.264 337 K C -0.383 176.209 176.600 -0.013 0.000 1.008 337 K CA 0.377 56.651 56.287 -0.021 0.000 0.740 337 K CB -2.854 29.644 32.500 -0.003 0.000 1.273 337 K HN -0.045 nan 8.250 nan 0.000 0.477 338 V N 0.170 120.063 119.914 -0.035 0.000 2.417 338 V HA 0.616 4.736 4.120 -0.001 0.000 0.291 338 V C 0.458 176.555 176.094 0.006 0.000 1.024 338 V CA -0.699 61.599 62.300 -0.002 0.000 0.861 338 V CB 1.956 33.781 31.823 0.002 0.000 0.985 338 V HN 0.400 nan 8.190 nan 0.000 0.436 339 A N 6.644 129.493 122.820 0.049 0.000 2.249 339 A HA 0.862 5.181 4.320 -0.001 0.000 0.314 339 A C -0.637 177.016 177.584 0.114 0.000 1.290 339 A CA -0.309 51.769 52.037 0.068 0.000 0.893 339 A CB 0.234 19.275 19.000 0.068 0.000 1.165 339 A HN 0.797 nan 8.150 nan 0.000 0.530 340 L N 1.969 123.266 121.223 0.125 0.000 2.279 340 L HA 0.657 4.997 4.340 -0.001 0.000 0.262 340 L C -0.615 176.345 176.870 0.150 0.000 1.019 340 L CA -1.263 53.671 54.840 0.157 0.000 0.823 340 L CB 2.013 44.172 42.059 0.166 0.000 1.358 340 L HN 0.344 nan 8.230 nan 0.000 0.432 341 V N 0.925 120.949 119.914 0.184 0.000 2.370 341 V HA 0.307 4.426 4.120 -0.001 0.000 0.283 341 V C -2.282 173.951 176.094 0.232 0.000 1.023 341 V CA -1.837 60.596 62.300 0.222 0.000 0.857 341 V CB 1.239 33.275 31.823 0.355 0.000 0.985 341 V HN 0.548 nan 8.190 nan 0.000 0.443 342 P HA 0.066 nan 4.420 nan 0.000 0.264 342 P C 1.175 178.642 177.300 0.279 0.000 1.193 342 P CA 0.345 63.530 63.100 0.141 0.000 0.763 342 P CB 0.745 32.497 31.700 0.085 0.000 0.810 343 G N 2.517 111.491 108.800 0.290 0.000 2.485 343 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.221 343 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.221 343 G C 1.586 176.757 174.900 0.452 0.000 1.115 343 G CA 0.577 46.016 45.100 0.565 0.000 0.751 343 G HN 0.434 nan 8.290 nan 0.000 0.567 344 S N 1.004 116.838 115.700 0.223 0.000 2.392 344 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 344 S C 2.739 177.345 174.600 0.010 0.000 1.041 344 S CA 1.331 59.599 58.200 0.113 0.000 1.026 344 S CB -0.409 62.826 63.200 0.060 0.000 0.845 344 S HN 0.660 nan 8.310 nan 0.000 0.465 345 A N 0.282 123.037 122.820 -0.107 0.000 2.024 345 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 345 A C 1.326 178.566 177.584 -0.572 0.000 1.164 345 A CA 1.155 52.933 52.037 -0.431 0.000 0.643 345 A CB -0.566 18.016 19.000 -0.697 0.000 0.806 345 A HN 0.538 nan 8.150 nan 0.000 0.451 346 F N -0.932 119.010 119.950 -0.012 0.000 2.639 346 F HA 0.404 4.930 4.527 -0.001 0.000 0.300 346 F C 0.491 176.263 175.800 -0.048 0.000 1.109 346 F CA -0.284 57.671 58.000 -0.076 0.000 1.335 346 F CB -0.109 38.779 39.000 -0.186 0.000 1.014 346 F HN -0.006 nan 8.300 nan 0.000 0.537 347 L N 0.004 121.285 121.223 0.097 0.000 4.040 347 L HA -0.308 4.031 4.340 -0.001 0.000 0.410 347 L C 0.068 177.014 176.870 0.127 0.000 1.187 347 L CA 0.593 55.481 54.840 0.081 0.000 0.956 347 L CB -1.458 40.623 42.059 0.038 0.000 2.022 347 L HN 0.221 nan 8.230 nan 0.000 0.897 348 K N 0.610 121.142 120.400 0.220 0.000 2.752 348 K HA 0.463 4.782 4.320 -0.001 0.000 0.199 348 K C -2.520 174.305 176.600 0.376 0.000 1.069 348 K CA -1.709 54.747 56.287 0.281 0.000 1.033 348 K CB 1.243 33.898 32.500 0.259 0.000 1.229 348 K HN -0.187 nan 8.250 nan 0.000 0.572 349 P HA 0.139 nan 4.420 nan 0.000 0.270 349 P C 0.425 177.867 177.300 0.237 0.000 1.223 349 P CA 0.585 63.816 63.100 0.217 0.000 0.785 349 P CB 0.768 32.556 31.700 0.147 0.000 0.923 350 G N -0.900 107.944 108.800 0.072 0.000 2.148 350 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.254 350 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.254 350 G C -0.278 174.364 174.900 -0.430 0.000 0.981 350 G CA -0.333 44.693 45.100 -0.124 0.000 0.670 350 G HN 0.375 nan 8.290 nan 0.000 0.528 351 F N -1.724 118.052 119.950 -0.289 0.000 2.620 351 F HA 0.796 5.322 4.527 -0.001 0.000 0.320 351 F C 0.126 175.494 175.800 -0.721 0.000 1.069 351 F CA -1.121 56.490 58.000 -0.649 0.000 0.953 351 F CB 2.376 40.720 39.000 -1.093 0.000 1.322 351 F HN 0.037 nan 8.300 nan 0.000 0.479 352 V N 1.518 120.960 119.914 -0.788 0.000 2.925 352 V HA 0.519 4.638 4.120 -0.001 0.000 0.311 352 V C -1.018 174.799 176.094 -0.462 0.000 1.104 352 V CA -0.922 61.017 62.300 -0.602 0.000 0.954 352 V CB 2.514 33.853 31.823 -0.807 0.000 1.022 352 V HN 0.669 nan 8.190 nan 0.000 0.427 353 R N 3.604 124.111 120.500 0.012 0.000 2.295 353 R HA 0.635 4.974 4.340 -0.001 0.000 0.324 353 R C -1.346 175.074 176.300 0.199 0.000 0.968 353 R CA -0.504 55.712 56.100 0.194 0.000 0.837 353 R CB 1.282 31.664 30.300 0.137 0.000 1.133 353 R HN 0.690 nan 8.270 nan 0.000 0.450 354 L N 3.357 124.749 121.223 0.281 0.000 2.296 354 L HA 0.443 4.782 4.340 -0.001 0.000 0.286 354 L C -0.958 176.132 176.870 0.366 0.000 1.023 354 L CA -0.312 54.733 54.840 0.343 0.000 0.812 354 L CB 1.938 44.257 42.059 0.434 0.000 1.223 354 L HN 0.629 nan 8.230 nan 0.000 0.421 355 S N 4.411 120.313 115.700 0.337 0.000 2.508 355 S HA 0.420 4.890 4.470 -0.001 0.000 0.284 355 S C -0.250 174.510 174.600 0.267 0.000 1.192 355 S CA -0.445 57.917 58.200 0.269 0.000 1.070 355 S CB 0.944 64.350 63.200 0.344 0.000 1.004 355 S HN 0.553 nan 8.310 nan 0.000 0.493 356 F N -0.532 119.574 119.950 0.259 0.000 2.963 356 F HA 0.663 5.190 4.527 -0.001 0.000 0.321 356 F C 0.671 176.569 175.800 0.163 0.000 1.234 356 F CA -1.232 56.880 58.000 0.187 0.000 1.296 356 F CB -0.366 38.725 39.000 0.153 0.000 0.981 356 F HN 0.501 nan 8.300 nan 0.000 0.507 357 A N 1.368 124.265 122.820 0.130 0.000 3.197 357 A HA 0.552 4.871 4.320 -0.001 0.000 0.263 357 A C 0.516 178.100 177.584 0.000 0.000 1.524 357 A CA 0.418 52.465 52.037 0.017 0.000 1.176 357 A CB -1.084 17.814 19.000 -0.170 0.000 1.096 357 A HN 0.555 nan 8.150 nan 0.000 0.655 358 T N -2.858 111.699 114.554 0.006 0.000 2.816 358 T HA 0.581 4.930 4.350 -0.001 0.000 0.299 358 T C 0.027 174.696 174.700 -0.051 0.000 1.230 358 T CA 0.070 62.160 62.100 -0.017 0.000 1.007 358 T CB 0.856 69.743 68.868 0.032 0.000 1.289 358 T HN 0.802 nan 8.240 nan 0.000 0.508 359 S N 0.517 116.174 115.700 -0.072 0.000 2.573 359 S HA 0.258 4.727 4.470 -0.001 0.000 0.277 359 S C 1.565 176.104 174.600 -0.102 0.000 1.346 359 S CA -0.774 57.364 58.200 -0.102 0.000 1.034 359 S CB -0.315 62.826 63.200 -0.099 0.000 0.879 359 S HN 0.655 nan 8.310 nan 0.000 0.528 360 I N 0.948 121.412 120.570 -0.176 0.000 2.315 360 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 360 I C 2.790 178.742 176.117 -0.275 0.000 1.125 360 I CA 1.893 63.003 61.300 -0.316 0.000 1.392 360 I CB -0.420 37.290 38.000 -0.484 0.000 1.065 360 I HN 0.912 nan 8.210 nan 0.000 0.424 361 E N 0.980 121.074 120.200 -0.176 0.000 2.038 361 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 361 E C 2.376 178.946 176.600 -0.049 0.000 1.000 361 E CA 1.173 57.505 56.400 -0.112 0.000 0.803 361 E CB 0.117 29.767 29.700 -0.084 0.000 0.750 361 E HN 0.304 nan 8.360 nan 0.000 0.448 362 R N 0.219 120.701 120.500 -0.030 0.000 2.090 362 R HA -0.043 4.296 4.340 -0.001 0.000 0.228 362 R C 2.591 178.923 176.300 0.054 0.000 1.110 362 R CA 0.601 56.708 56.100 0.012 0.000 0.973 362 R CB -0.716 29.591 30.300 0.011 0.000 0.869 362 R HN 0.331 nan 8.270 nan 0.000 0.440 363 L N 0.296 121.563 121.223 0.072 0.000 2.079 363 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 363 L C 2.310 179.323 176.870 0.238 0.000 1.081 363 L CA 1.533 56.473 54.840 0.167 0.000 0.752 363 L CB -0.689 41.506 42.059 0.226 0.000 0.896 363 L HN 0.179 nan 8.230 nan 0.000 0.433 364 T N -1.282 113.395 114.554 0.205 0.000 2.737 364 T HA -0.189 4.160 4.350 -0.001 0.000 0.265 364 T C 1.858 176.645 174.700 0.145 0.000 1.038 364 T CA 1.089 63.344 62.100 0.257 0.000 1.144 364 T CB -0.102 68.834 68.868 0.114 0.000 0.866 364 T HN 0.278 nan 8.240 nan 0.000 0.434 365 E N 0.849 121.101 120.200 0.086 0.000 2.072 365 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 365 E C 2.477 179.118 176.600 0.068 0.000 0.985 365 E CA 1.075 57.513 56.400 0.063 0.000 0.801 365 E CB -0.181 29.543 29.700 0.040 0.000 0.750 365 E HN 0.451 nan 8.360 nan 0.000 0.452 366 A N 0.923 123.791 122.820 0.080 0.000 1.898 366 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 366 A C 2.315 179.945 177.584 0.078 0.000 1.181 366 A CA 0.941 53.026 52.037 0.079 0.000 0.620 366 A CB -0.624 18.434 19.000 0.096 0.000 0.819 366 A HN 0.226 nan 8.150 nan 0.000 0.442 367 L N -0.610 120.662 121.223 0.081 0.000 2.141 367 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 367 L C 2.039 178.931 176.870 0.036 0.000 1.094 367 L CA 1.050 55.912 54.840 0.037 0.000 0.763 367 L CB -0.501 41.553 42.059 -0.009 0.000 0.908 367 L HN 0.287 nan 8.230 nan 0.000 0.437 368 D N 0.270 120.704 120.400 0.057 0.000 2.092 368 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 368 D C 2.359 178.696 176.300 0.060 0.000 0.994 368 D CA 1.328 55.360 54.000 0.054 0.000 0.828 368 D CB -0.026 40.808 40.800 0.056 0.000 0.963 368 D HN 0.208 nan 8.370 nan 0.000 0.450 369 R N 0.037 120.575 120.500 0.063 0.000 2.075 369 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 369 R C 2.593 178.954 176.300 0.102 0.000 1.126 369 R CA 0.593 56.734 56.100 0.068 0.000 0.963 369 R CB -0.234 30.092 30.300 0.043 0.000 0.858 369 R HN 0.244 nan 8.270 nan 0.000 0.435 370 I N 0.717 121.346 120.570 0.098 0.000 2.286 370 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 370 I C 2.574 178.807 176.117 0.195 0.000 1.115 370 I CA 1.362 62.757 61.300 0.158 0.000 1.392 370 I CB -0.247 37.839 38.000 0.144 0.000 1.065 370 I HN 0.299 nan 8.210 nan 0.000 0.418 371 E N 0.990 121.257 120.200 0.111 0.000 2.072 371 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 371 E C 1.627 178.282 176.600 0.092 0.000 0.985 371 E CA 1.373 57.822 56.400 0.082 0.000 0.801 371 E CB 0.122 29.844 29.700 0.037 0.000 0.750 371 E HN 0.366 nan 8.360 nan 0.000 0.452 372 D N -0.070 120.389 120.400 0.098 0.000 2.149 372 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 372 D C 1.534 177.902 176.300 0.113 0.000 0.990 372 D CA 0.811 54.864 54.000 0.089 0.000 0.839 372 D CB -0.311 40.540 40.800 0.085 0.000 0.948 372 D HN 0.227 nan 8.370 nan 0.000 0.460 373 F N 0.869 120.819 119.950 0.001 0.000 2.206 373 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 373 F C 1.984 177.780 175.800 -0.006 0.000 1.090 373 F CA 0.871 58.855 58.000 -0.027 0.000 1.323 373 F CB -0.099 38.864 39.000 -0.062 0.000 1.028 373 F HN -0.115 nan 8.300 nan 0.000 0.492 374 L N 0.151 121.449 121.223 0.125 0.000 2.275 374 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 374 L C 0.594 177.449 176.870 -0.025 0.000 1.119 374 L CA 0.884 55.764 54.840 0.066 0.000 0.790 374 L CB -0.602 41.558 42.059 0.169 0.000 0.919 374 L HN 0.173 nan 8.230 nan 0.000 0.443 375 N N -0.302 118.384 118.700 -0.024 0.000 2.389 375 N HA 0.125 4.864 4.740 -0.001 0.000 0.260 375 N C 0.114 175.588 175.510 -0.059 0.000 1.191 375 N CA -0.009 53.022 53.050 -0.032 0.000 0.885 375 N CB 0.710 39.195 38.487 -0.004 0.000 1.162 375 N HN 0.016 nan 8.380 nan 0.000 0.512 376 S N 0.000 115.624 115.700 -0.126 0.000 2.498 376 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 376 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 376 S CB 0.000 63.120 63.200 -0.134 0.000 0.593 376 S HN 0.000 nan 8.310 nan 0.000 0.517