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 1o7x_1_C DATA FIRST_RESID 3 DATA SEQUENCE VVSKGLENVI IKVTNLTFID GEKGILRYRG YNIEDLVNYG SYEETIYLML DATA SEQUENCE YGKLPTKKEL NDLKAKLNEE YEVPQEVLDT IYLMPKEADA IGLLEVGTAA DATA SEQUENCE LASIDKNFKW KENDKEKAIS IIAKMATLVA NVYRRKEGNK PRIPEPSDSF DATA SEQUENCE AKSFLLASFA REPTTDEINA MDKALILYTD HEVPASTTAA LVAASTLSDM DATA SEQUENCE YSSLTAALAA LKGPLHGGAA EEAFKQFIEI GDPNRVQNWF NDKVVNQKNR DATA SEQUENCE LMGFGHRVYK TYDPRAKIFK KLALTLIERN ADARRYFEIA QKLEELGIKQ DATA SEQUENCE FSSKGIYPNT DFYSGIVFYA LGFPVYMFTA LFALSRTLGW LAHIIEYVEE DATA SEQUENCE QHRLIRPRAL YVGPEYQEYV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.095 176.094 0.002 0.000 1.182 3 V CA 0.000 62.302 62.300 0.003 0.000 1.235 3 V CB 0.000 31.825 31.823 0.003 0.000 1.184 4 V N 4.539 124.452 119.914 -0.001 0.000 2.614 4 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 4 V C 0.959 177.052 176.094 -0.002 0.000 1.049 4 V CA 0.604 62.903 62.300 -0.002 0.000 1.038 4 V CB 1.843 33.663 31.823 -0.006 0.000 0.980 4 V HN 1.031 nan 8.190 nan 0.000 0.481 5 S N 4.762 120.461 115.700 -0.001 0.000 3.170 5 S HA 0.272 4.742 4.470 -0.000 0.000 0.257 5 S C 0.047 174.644 174.600 -0.005 0.000 1.284 5 S CA -0.777 57.422 58.200 -0.002 0.000 0.973 5 S CB -0.471 62.729 63.200 0.000 0.000 1.330 5 S HN 0.644 nan 8.310 nan 0.000 0.493 6 K N 2.804 123.201 120.400 -0.006 0.000 2.405 6 K HA 0.232 4.552 4.320 -0.000 0.000 0.273 6 K C 1.471 178.065 176.600 -0.011 0.000 1.116 6 K CA 1.455 57.737 56.287 -0.009 0.000 1.155 6 K CB -0.724 31.771 32.500 -0.008 0.000 0.858 6 K HN 0.956 nan 8.250 nan 0.000 0.477 7 G N 3.681 112.472 108.800 -0.015 0.000 2.175 7 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 7 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 7 G C 0.410 175.297 174.900 -0.022 0.000 0.979 7 G CA 0.248 45.336 45.100 -0.021 0.000 0.663 7 G HN 0.767 nan 8.290 nan 0.000 0.533 8 L N -2.001 119.212 121.223 -0.016 0.000 3.843 8 L HA -0.282 4.058 4.340 -0.000 0.000 0.411 8 L C 1.779 178.641 176.870 -0.014 0.000 1.205 8 L CA 1.337 56.168 54.840 -0.014 0.000 0.945 8 L CB -1.836 40.211 42.059 -0.020 0.000 1.929 8 L HN 0.567 nan 8.230 nan 0.000 0.934 9 E N 0.744 120.937 120.200 -0.012 0.000 2.028 9 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 9 E C 1.384 177.982 176.600 -0.003 0.000 0.988 9 E CA 1.630 58.024 56.400 -0.010 0.000 0.799 9 E CB 0.047 29.742 29.700 -0.008 0.000 0.755 9 E HN 0.617 nan 8.360 nan 0.000 0.447 10 N N 0.415 119.115 118.700 0.000 0.000 2.421 10 N HA 0.009 4.749 4.740 -0.000 0.000 0.201 10 N C -0.720 174.794 175.510 0.008 0.000 1.198 10 N CA 0.218 53.271 53.050 0.005 0.000 0.838 10 N CB 0.595 39.086 38.487 0.007 0.000 1.011 10 N HN -0.062 nan 8.380 nan 0.000 0.463 11 V N 1.401 121.318 119.914 0.005 0.000 2.483 11 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 11 V C 0.490 176.592 176.094 0.014 0.000 1.035 11 V CA -0.854 61.452 62.300 0.009 0.000 0.896 11 V CB 1.936 33.762 31.823 0.005 0.000 0.986 11 V HN -0.004 nan 8.190 nan 0.000 0.447 12 I N 4.803 125.387 120.570 0.023 0.000 2.297 12 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 12 I C 0.960 177.103 176.117 0.044 0.000 1.033 12 I CA 0.026 61.346 61.300 0.033 0.000 1.253 12 I CB 1.351 39.374 38.000 0.038 0.000 1.396 12 I HN 0.645 nan 8.210 nan 0.000 0.476 13 I N 6.462 127.060 120.570 0.047 0.000 2.852 13 I HA 0.021 4.191 4.170 -0.000 0.000 0.264 13 I C 0.674 176.872 176.117 0.135 0.000 1.179 13 I CA 0.603 61.941 61.300 0.064 0.000 1.480 13 I CB 0.091 38.100 38.000 0.014 0.000 1.111 13 I HN 0.654 nan 8.210 nan 0.000 0.441 14 K N -0.276 120.201 120.400 0.128 0.000 2.607 14 K HA 0.427 4.747 4.320 -0.000 0.000 0.287 14 K C -1.018 175.658 176.600 0.127 0.000 0.996 14 K CA -0.907 55.484 56.287 0.174 0.000 0.876 14 K CB 1.586 34.254 32.500 0.281 0.000 1.496 14 K HN -0.154 nan 8.250 nan 0.000 0.415 15 V N -1.859 118.120 119.914 0.108 0.000 2.973 15 V HA 0.811 4.931 4.120 -0.000 0.000 0.314 15 V C -0.429 175.732 176.094 0.110 0.000 1.066 15 V CA -0.170 62.184 62.300 0.090 0.000 1.021 15 V CB 1.473 33.330 31.823 0.057 0.000 1.076 15 V HN 0.913 nan 8.190 nan 0.000 0.462 16 T N 0.957 115.575 114.554 0.106 0.000 2.894 16 T HA 0.438 4.788 4.350 -0.000 0.000 0.309 16 T C -0.146 174.600 174.700 0.076 0.000 1.208 16 T CA -0.512 61.649 62.100 0.102 0.000 1.016 16 T CB 1.779 70.742 68.868 0.160 0.000 1.192 16 T HN 0.807 nan 8.240 nan 0.000 0.491 17 N N 2.255 120.981 118.700 0.045 0.000 2.205 17 N HA 0.310 5.050 4.740 -0.000 0.000 0.201 17 N C 1.341 176.879 175.510 0.048 0.000 1.128 17 N CA 0.130 53.204 53.050 0.041 0.000 0.867 17 N CB 0.193 38.692 38.487 0.020 0.000 0.996 17 N HN 0.519 nan 8.380 nan 0.000 0.503 18 L N -0.997 120.241 121.223 0.024 0.000 2.200 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.200 18 L C 0.174 177.118 176.870 0.123 0.000 1.072 18 L CA 0.860 55.703 54.840 0.005 0.000 0.787 18 L CB -0.061 41.891 42.059 -0.178 0.000 0.957 18 L HN -0.127 nan 8.230 nan 0.000 0.459 19 T N -0.038 114.615 114.554 0.164 0.000 2.861 19 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 19 T C -1.374 173.478 174.700 0.254 0.000 1.003 19 T CA -0.265 61.985 62.100 0.251 0.000 0.977 19 T CB 2.281 71.296 68.868 0.245 0.000 0.996 19 T HN -0.086 nan 8.240 nan 0.000 0.448 20 F N 3.666 123.685 119.950 0.114 0.000 2.507 20 F HA 0.814 5.341 4.527 -0.000 0.000 0.325 20 F C -1.552 174.280 175.800 0.053 0.000 1.116 20 F CA -1.412 56.626 58.000 0.063 0.000 0.930 20 F CB 0.746 39.779 39.000 0.054 0.000 1.146 20 F HN 0.463 nan 8.300 nan 0.000 0.447 21 I N 5.227 125.227 120.570 -0.950 0.000 2.569 21 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 21 I C -1.554 174.064 176.117 -0.831 0.000 1.088 21 I CA -0.646 60.232 61.300 -0.704 0.000 1.047 21 I CB 2.125 39.839 38.000 -0.477 0.000 1.237 21 I HN 0.454 nan 8.210 nan 0.000 0.421 22 D N 4.557 124.643 120.400 -0.523 0.000 2.420 22 D HA 0.303 4.943 4.640 -0.000 0.000 0.255 22 D C 0.673 176.952 176.300 -0.036 0.000 1.185 22 D CA -0.332 53.523 54.000 -0.242 0.000 0.904 22 D CB 1.859 42.604 40.800 -0.092 0.000 1.102 22 D HN 0.736 nan 8.370 nan 0.000 0.534 23 G N 2.431 111.203 108.800 -0.047 0.000 3.026 23 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.208 23 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.208 23 G C 0.954 175.932 174.900 0.130 0.000 1.169 23 G CA 0.105 45.259 45.100 0.090 0.000 0.788 23 G HN 0.439 nan 8.290 nan 0.000 0.533 24 E N 0.229 120.476 120.200 0.078 0.000 2.206 24 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 24 E C 1.836 178.465 176.600 0.049 0.000 0.935 24 E CA 0.181 56.621 56.400 0.067 0.000 0.875 24 E CB 0.177 29.912 29.700 0.058 0.000 0.841 24 E HN 0.250 nan 8.360 nan 0.000 0.477 25 K N 0.169 120.601 120.400 0.053 0.000 2.262 25 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 25 K C 0.782 177.393 176.600 0.019 0.000 1.049 25 K CA 0.657 56.967 56.287 0.037 0.000 0.979 25 K CB 0.492 33.026 32.500 0.057 0.000 0.773 25 K HN 0.234 nan 8.250 nan 0.000 0.474 26 G N 2.182 111.019 108.800 0.062 0.000 2.248 26 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.263 26 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.263 26 G C -0.114 174.798 174.900 0.020 0.000 1.082 26 G CA -0.188 44.921 45.100 0.015 0.000 0.863 26 G HN 0.090 nan 8.290 nan 0.000 0.495 27 I N -0.316 120.303 120.570 0.081 0.000 2.498 27 I HA 0.790 4.960 4.170 -0.000 0.000 0.301 27 I C 0.117 176.277 176.117 0.070 0.000 0.984 27 I CA -1.521 59.818 61.300 0.064 0.000 1.204 27 I CB 1.556 39.621 38.000 0.107 0.000 1.362 27 I HN 0.193 nan 8.210 nan 0.000 0.471 28 L N 6.991 128.254 121.223 0.067 0.000 2.596 28 L HA 0.479 4.818 4.340 -0.000 0.000 0.265 28 L C -0.993 175.888 176.870 0.018 0.000 0.962 28 L CA -0.222 54.661 54.840 0.071 0.000 0.891 28 L CB 0.955 43.109 42.059 0.158 0.000 1.248 28 L HN 0.640 nan 8.230 nan 0.000 0.410 29 R N 4.279 124.840 120.500 0.100 0.000 2.807 29 R HA 0.495 4.835 4.340 -0.000 0.000 0.276 29 R C -1.496 174.969 176.300 0.275 0.000 0.979 29 R CA -0.724 55.446 56.100 0.117 0.000 0.928 29 R CB 1.739 32.173 30.300 0.223 0.000 1.191 29 R HN 0.568 nan 8.270 nan 0.000 0.471 30 Y N 1.528 121.949 120.300 0.201 0.000 2.478 30 Y HA 0.302 4.852 4.550 -0.000 0.000 0.329 30 Y C 0.436 176.467 175.900 0.218 0.000 0.967 30 Y CA -1.066 57.142 58.100 0.180 0.000 1.255 30 Y CB 1.111 39.665 38.460 0.156 0.000 1.103 30 Y HN 0.508 nan 8.280 nan 0.000 0.497 31 R N 2.086 122.773 120.500 0.312 0.000 3.532 31 R HA -0.216 4.124 4.340 -0.000 0.000 0.284 31 R C 0.974 177.327 176.300 0.089 0.000 1.140 31 R CA 0.732 56.960 56.100 0.213 0.000 0.768 31 R CB -1.946 28.518 30.300 0.273 0.000 1.252 31 R HN 1.193 nan 8.270 nan 0.000 0.454 32 G N -1.111 107.715 108.800 0.043 0.000 2.267 32 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.257 32 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.257 32 G C -0.030 174.761 174.900 -0.182 0.000 0.998 32 G CA 0.588 45.608 45.100 -0.133 0.000 0.620 32 G HN 0.397 nan 8.290 nan 0.000 0.529 33 Y N 2.085 122.440 120.300 0.090 0.000 2.365 33 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 33 Y C 0.912 176.839 175.900 0.046 0.000 1.016 33 Y CA -1.016 57.124 58.100 0.067 0.000 1.196 33 Y CB 0.557 39.063 38.460 0.078 0.000 1.167 33 Y HN 0.040 nan 8.280 nan 0.000 0.509 34 N N 3.498 122.292 118.700 0.156 0.000 2.407 34 N HA -0.102 4.638 4.740 -0.000 0.000 0.250 34 N C 1.397 176.914 175.510 0.012 0.000 1.236 34 N CA 0.277 53.370 53.050 0.071 0.000 0.879 34 N CB 0.788 39.314 38.487 0.065 0.000 1.088 34 N HN 0.825 nan 8.380 nan 0.000 0.450 35 I N 1.991 122.496 120.570 -0.110 0.000 2.208 35 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 35 I C 1.768 177.829 176.117 -0.092 0.000 1.097 35 I CA 1.453 62.628 61.300 -0.208 0.000 1.363 35 I CB 0.106 37.903 38.000 -0.338 0.000 1.051 35 I HN 0.547 nan 8.210 nan 0.000 0.413 36 E N 0.668 120.830 120.200 -0.062 0.000 2.065 36 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 36 E C 1.681 178.289 176.600 0.013 0.000 1.016 36 E CA 1.793 58.166 56.400 -0.044 0.000 0.818 36 E CB -0.729 28.954 29.700 -0.027 0.000 0.749 36 E HN 0.593 nan 8.360 nan 0.000 0.453 37 D N 1.270 121.730 120.400 0.101 0.000 2.092 37 D HA -0.136 4.504 4.640 -0.000 0.000 0.193 37 D C 2.364 178.803 176.300 0.233 0.000 0.994 37 D CA 0.940 55.096 54.000 0.260 0.000 0.828 37 D CB -0.442 40.499 40.800 0.235 0.000 0.963 37 D HN 0.169 nan 8.370 nan 0.000 0.450 38 L N 0.838 122.131 121.223 0.117 0.000 2.012 38 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 38 L C 2.726 179.625 176.870 0.049 0.000 1.073 38 L CA 1.092 55.982 54.840 0.082 0.000 0.748 38 L CB -0.691 41.414 42.059 0.077 0.000 0.891 38 L HN 0.035 nan 8.230 nan 0.000 0.431 39 V N -3.178 116.732 119.914 -0.006 0.000 2.548 39 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 39 V C 2.175 178.218 176.094 -0.085 0.000 1.055 39 V CA 1.596 63.870 62.300 -0.045 0.000 1.065 39 V CB -0.698 31.066 31.823 -0.098 0.000 0.681 39 V HN 0.373 nan 8.190 nan 0.000 0.462 40 N N 0.623 119.237 118.700 -0.143 0.000 2.080 40 N HA -0.082 4.657 4.740 -0.000 0.000 0.189 40 N C 1.667 176.940 175.510 -0.395 0.000 1.036 40 N CA 2.417 55.255 53.050 -0.353 0.000 0.846 40 N CB -0.463 37.615 38.487 -0.682 0.000 1.015 40 N HN 0.745 nan 8.380 nan 0.000 0.423 41 Y N -0.530 119.758 120.300 -0.019 0.000 2.442 41 Y HA 0.409 4.959 4.550 -0.000 0.000 0.250 41 Y C 1.695 177.582 175.900 -0.022 0.000 1.113 41 Y CA -0.167 57.921 58.100 -0.020 0.000 1.273 41 Y CB 0.123 38.569 38.460 -0.024 0.000 1.138 41 Y HN -0.054 nan 8.280 nan 0.000 0.522 42 G N -0.026 108.841 108.800 0.112 0.000 2.849 42 G HA2 0.588 4.548 3.960 -0.000 0.000 0.174 42 G HA3 0.588 4.548 3.960 -0.000 0.000 0.174 42 G C -0.562 174.372 174.900 0.057 0.000 1.370 42 G CA 0.047 45.187 45.100 0.067 0.000 1.040 42 G HN 0.163 nan 8.290 nan 0.000 0.582 43 S N -3.386 112.355 115.700 0.068 0.000 2.627 43 S HA 0.204 4.674 4.470 -0.000 0.000 0.268 43 S C 0.209 174.892 174.600 0.139 0.000 1.130 43 S CA -0.349 57.913 58.200 0.103 0.000 0.819 43 S CB 0.719 63.975 63.200 0.092 0.000 1.100 43 S HN 0.674 nan 8.310 nan 0.000 0.465 44 Y N 1.567 121.885 120.300 0.029 0.000 2.128 44 Y HA -0.090 4.460 4.550 -0.000 0.000 0.284 44 Y C 2.139 178.000 175.900 -0.065 0.000 1.154 44 Y CA 2.611 60.699 58.100 -0.021 0.000 1.149 44 Y CB -0.762 37.669 38.460 -0.048 0.000 0.976 44 Y HN 0.897 nan 8.280 nan 0.000 0.505 45 E N 0.176 120.340 120.200 -0.061 0.000 2.114 45 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 45 E C 2.249 178.772 176.600 -0.129 0.000 1.008 45 E CA 1.840 58.149 56.400 -0.152 0.000 0.810 45 E CB -0.313 29.378 29.700 -0.015 0.000 0.739 45 E HN 0.654 nan 8.360 nan 0.000 0.456 46 E N -0.447 119.714 120.200 -0.065 0.000 2.106 46 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 46 E C 1.549 178.130 176.600 -0.032 0.000 0.984 46 E CA 1.550 57.919 56.400 -0.052 0.000 0.806 46 E CB 0.093 29.767 29.700 -0.042 0.000 0.750 46 E HN 0.235 nan 8.360 nan 0.000 0.458 47 T N 1.291 115.813 114.554 -0.054 0.000 2.904 47 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 47 T C 1.880 176.496 174.700 -0.139 0.000 1.059 47 T CA 0.770 62.849 62.100 -0.034 0.000 1.137 47 T CB -0.087 68.809 68.868 0.047 0.000 0.879 47 T HN 0.186 nan 8.240 nan 0.000 0.467 48 I N 0.048 120.439 120.570 -0.299 0.000 2.127 48 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 48 I C 2.265 178.339 176.117 -0.073 0.000 1.075 48 I CA 1.831 62.934 61.300 -0.328 0.000 1.334 48 I CB -0.437 37.306 38.000 -0.429 0.000 1.040 48 I HN 0.232 nan 8.210 nan 0.000 0.405 49 Y N 1.117 121.367 120.300 -0.083 0.000 2.242 49 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 49 Y C 2.418 178.376 175.900 0.097 0.000 1.137 49 Y CA 1.325 59.476 58.100 0.085 0.000 1.181 49 Y CB -0.018 38.421 38.460 -0.035 0.000 0.989 49 Y HN 0.059 nan 8.280 nan 0.000 0.527 50 L N -0.169 121.191 121.223 0.228 0.000 1.970 50 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 50 L C 2.167 179.081 176.870 0.073 0.000 1.071 50 L CA 1.998 56.934 54.840 0.161 0.000 0.751 50 L CB -0.876 41.241 42.059 0.097 0.000 0.889 50 L HN 0.224 nan 8.230 nan 0.000 0.432 51 M N -0.865 118.727 119.600 -0.013 0.000 2.073 51 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 51 M C 2.410 178.638 176.300 -0.119 0.000 1.070 51 M CA 1.946 57.191 55.300 -0.090 0.000 1.103 51 M CB -1.365 31.133 32.600 -0.170 0.000 1.321 51 M HN 0.324 nan 8.290 nan 0.000 0.405 52 L N -2.201 118.923 121.223 -0.164 0.000 2.056 52 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 52 L C 2.247 178.866 176.870 -0.419 0.000 1.078 52 L CA 1.370 56.026 54.840 -0.306 0.000 0.749 52 L CB -0.669 41.148 42.059 -0.405 0.000 0.901 52 L HN 0.237 nan 8.230 nan 0.000 0.433 53 Y N -0.683 119.434 120.300 -0.306 0.000 2.510 53 Y HA 0.170 4.720 4.550 -0.000 0.000 0.273 53 Y C 1.862 177.679 175.900 -0.138 0.000 1.119 53 Y CA 0.574 58.469 58.100 -0.342 0.000 1.286 53 Y CB 0.407 38.347 38.460 -0.866 0.000 1.061 53 Y HN 0.270 nan 8.280 nan 0.000 0.542 54 G N 0.896 109.735 108.800 0.065 0.000 2.159 54 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 54 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 54 G C 0.135 175.135 174.900 0.167 0.000 0.977 54 G CA 0.534 45.691 45.100 0.096 0.000 0.652 54 G HN 0.458 nan 8.290 nan 0.000 0.531 55 K N -0.787 119.750 120.400 0.227 0.000 2.555 55 K HA 0.736 5.056 4.320 -0.000 0.000 0.279 55 K C -0.410 176.326 176.600 0.225 0.000 0.986 55 K CA -1.347 55.082 56.287 0.236 0.000 0.880 55 K CB 1.047 33.670 32.500 0.206 0.000 1.474 55 K HN 0.128 nan 8.250 nan 0.000 0.433 56 L N 2.559 123.819 121.223 0.062 0.000 2.416 56 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 56 L C -1.856 174.919 176.870 -0.158 0.000 1.161 56 L CA -1.833 52.950 54.840 -0.094 0.000 0.845 56 L CB 0.490 42.411 42.059 -0.230 0.000 1.119 56 L HN 0.581 nan 8.230 nan 0.000 0.464 57 P HA 0.128 nan 4.420 nan 0.000 0.278 57 P C -0.303 176.750 177.300 -0.412 0.000 1.238 57 P CA -0.459 62.172 63.100 -0.782 0.000 0.794 57 P CB 0.986 32.009 31.700 -1.129 0.000 0.955 58 T N -0.527 113.819 114.554 -0.347 0.000 2.753 58 T HA 0.147 4.497 4.350 -0.000 0.000 0.309 58 T C 1.322 175.902 174.700 -0.200 0.000 1.043 58 T CA -0.119 61.859 62.100 -0.203 0.000 0.964 58 T CB 0.447 69.231 68.868 -0.140 0.000 1.206 58 T HN 0.245 nan 8.240 nan 0.000 0.528 59 K N 0.192 120.513 120.400 -0.132 0.000 2.116 59 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 59 K C 2.215 178.751 176.600 -0.106 0.000 1.052 59 K CA 1.106 57.329 56.287 -0.107 0.000 0.952 59 K CB -0.347 32.111 32.500 -0.069 0.000 0.729 59 K HN 0.509 nan 8.250 nan 0.000 0.446 60 K N 1.457 121.797 120.400 -0.100 0.000 2.002 60 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 60 K C 1.608 178.144 176.600 -0.107 0.000 1.048 60 K CA 2.099 58.337 56.287 -0.082 0.000 0.930 60 K CB -0.313 32.148 32.500 -0.064 0.000 0.714 60 K HN 0.320 nan 8.250 nan 0.000 0.438 61 E N -0.001 120.099 120.200 -0.166 0.000 2.070 61 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 61 E C 1.940 178.390 176.600 -0.250 0.000 1.004 61 E CA 1.409 57.671 56.400 -0.230 0.000 0.805 61 E CB -0.276 29.181 29.700 -0.405 0.000 0.744 61 E HN 0.132 nan 8.360 nan 0.000 0.451 62 L N 1.582 122.634 121.223 -0.285 0.000 2.131 62 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 62 L C 1.631 178.452 176.870 -0.081 0.000 1.092 62 L CA 1.557 56.279 54.840 -0.196 0.000 0.759 62 L CB -0.357 41.594 42.059 -0.180 0.000 0.903 62 L HN 0.078 nan 8.230 nan 0.000 0.435 63 N N -0.626 118.036 118.700 -0.063 0.000 2.250 63 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 63 N C 1.436 176.944 175.510 -0.004 0.000 1.017 63 N CA 1.107 54.146 53.050 -0.019 0.000 0.866 63 N CB -0.256 38.222 38.487 -0.016 0.000 0.985 63 N HN 0.341 nan 8.380 nan 0.000 0.429 64 D N 1.155 121.546 120.400 -0.015 0.000 2.092 64 D HA -0.128 4.511 4.640 -0.000 0.000 0.193 64 D C 2.095 178.411 176.300 0.026 0.000 0.994 64 D CA 0.506 54.509 54.000 0.006 0.000 0.828 64 D CB -0.349 40.450 40.800 -0.001 0.000 0.963 64 D HN 0.108 nan 8.370 nan 0.000 0.450 65 L N 1.512 122.753 121.223 0.031 0.000 1.990 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 65 L C 2.009 178.908 176.870 0.048 0.000 1.072 65 L CA 1.921 56.798 54.840 0.061 0.000 0.755 65 L CB -0.342 41.773 42.059 0.094 0.000 0.889 65 L HN -0.115 nan 8.230 nan 0.000 0.432 66 K N -0.526 119.900 120.400 0.043 0.000 2.063 66 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 66 K C 2.077 178.724 176.600 0.078 0.000 1.048 66 K CA 1.445 57.775 56.287 0.072 0.000 0.928 66 K CB -0.482 32.060 32.500 0.070 0.000 0.713 66 K HN 0.555 nan 8.250 nan 0.000 0.442 67 A N 1.913 124.766 122.820 0.056 0.000 1.883 67 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 67 A C 1.994 179.607 177.584 0.049 0.000 1.186 67 A CA 1.806 53.876 52.037 0.054 0.000 0.624 67 A CB -0.373 18.650 19.000 0.040 0.000 0.822 67 A HN 0.225 nan 8.150 nan 0.000 0.444 68 K N -0.391 120.032 120.400 0.039 0.000 1.987 68 K HA -0.119 4.201 4.320 -0.000 0.000 0.216 68 K C 1.878 178.474 176.600 -0.006 0.000 1.051 68 K CA 1.730 58.030 56.287 0.023 0.000 0.942 68 K CB -0.559 31.957 32.500 0.028 0.000 0.722 68 K HN 0.437 nan 8.250 nan 0.000 0.444 69 L N 1.275 122.492 121.223 -0.009 0.000 2.034 69 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 69 L C 2.065 178.820 176.870 -0.193 0.000 1.077 69 L CA 1.238 56.023 54.840 -0.090 0.000 0.769 69 L CB -0.571 41.529 42.059 0.069 0.000 0.890 69 L HN 0.293 nan 8.230 nan 0.000 0.435 70 N N -0.450 118.288 118.700 0.063 0.000 2.309 70 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 70 N C 1.681 177.291 175.510 0.165 0.000 1.018 70 N CA 0.971 54.159 53.050 0.231 0.000 0.876 70 N CB -0.033 38.586 38.487 0.220 0.000 0.972 70 N HN 0.399 nan 8.380 nan 0.000 0.434 71 E N -0.022 120.217 120.200 0.065 0.000 2.435 71 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 71 E C 0.265 176.881 176.600 0.026 0.000 1.029 71 E CA 0.397 56.831 56.400 0.056 0.000 0.865 71 E CB 0.330 30.053 29.700 0.038 0.000 0.833 71 E HN 0.221 nan 8.360 nan 0.000 0.510 72 E N -0.850 119.313 120.200 -0.062 0.000 2.548 72 E HA 0.022 4.372 4.350 -0.000 0.000 0.206 72 E C 0.515 177.065 176.600 -0.082 0.000 1.005 72 E CA -0.096 56.262 56.400 -0.069 0.000 0.951 72 E CB 0.204 29.851 29.700 -0.088 0.000 1.035 72 E HN 0.400 nan 8.360 nan 0.000 0.470 73 Y N 1.575 121.931 120.300 0.094 0.000 2.242 73 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 73 Y C 1.289 177.233 175.900 0.073 0.000 1.137 73 Y CA 0.641 58.792 58.100 0.086 0.000 1.181 73 Y CB 0.110 38.608 38.460 0.064 0.000 0.989 73 Y HN -0.031 nan 8.280 nan 0.000 0.527 74 E N 0.789 121.110 120.200 0.202 0.000 2.467 74 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 74 E C -0.536 176.125 176.600 0.102 0.000 1.020 74 E CA 0.258 56.735 56.400 0.130 0.000 0.945 74 E CB 0.799 30.555 29.700 0.093 0.000 0.942 74 E HN 0.066 nan 8.360 nan 0.000 0.449 75 V N -0.083 119.879 119.914 0.080 0.000 2.962 75 V HA 0.530 4.650 4.120 -0.000 0.000 0.313 75 V C -2.615 173.498 176.094 0.033 0.000 1.099 75 V CA -2.581 59.751 62.300 0.052 0.000 0.971 75 V CB 1.382 33.236 31.823 0.051 0.000 1.028 75 V HN 0.465 nan 8.190 nan 0.000 0.430 76 P HA 0.202 nan 4.420 nan 0.000 0.268 76 P C 0.561 177.866 177.300 0.008 0.000 1.204 76 P CA -0.033 63.071 63.100 0.007 0.000 0.768 76 P CB 0.709 32.404 31.700 -0.008 0.000 0.842 77 Q N 2.269 122.074 119.800 0.009 0.000 2.156 77 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 77 Q C 1.400 177.406 176.000 0.010 0.000 0.995 77 Q CA 1.999 57.806 55.803 0.006 0.000 0.877 77 Q CB -0.329 28.407 28.738 -0.003 0.000 0.920 77 Q HN 0.507 nan 8.270 nan 0.000 0.416 78 E N -0.915 119.288 120.200 0.005 0.000 2.130 78 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 78 E C 2.022 178.628 176.600 0.011 0.000 0.998 78 E CA 1.369 57.772 56.400 0.005 0.000 0.806 78 E CB -0.185 29.512 29.700 -0.005 0.000 0.738 78 E HN 0.151 nan 8.360 nan 0.000 0.459 79 V N 0.516 120.433 119.914 0.005 0.000 2.295 79 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 79 V C 2.134 178.258 176.094 0.050 0.000 1.049 79 V CA 1.668 63.971 62.300 0.006 0.000 1.024 79 V CB -0.450 31.363 31.823 -0.017 0.000 0.648 79 V HN 0.238 nan 8.190 nan 0.000 0.447 80 L N -0.394 120.874 121.223 0.076 0.000 2.093 80 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 80 L C 2.331 179.323 176.870 0.202 0.000 1.085 80 L CA 1.306 56.243 54.840 0.161 0.000 0.755 80 L CB -0.840 41.309 42.059 0.150 0.000 0.904 80 L HN 0.287 nan 8.230 nan 0.000 0.435 81 D N -0.073 120.386 120.400 0.098 0.000 2.106 81 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 81 D C 2.167 178.533 176.300 0.110 0.000 0.997 81 D CA 2.033 56.086 54.000 0.089 0.000 0.834 81 D CB -0.409 40.412 40.800 0.035 0.000 0.956 81 D HN 0.252 nan 8.370 nan 0.000 0.448 82 T N 1.430 116.024 114.554 0.067 0.000 2.624 82 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 82 T C 2.242 176.965 174.700 0.039 0.000 1.041 82 T CA 1.028 63.153 62.100 0.042 0.000 1.159 82 T CB -0.422 68.456 68.868 0.017 0.000 0.863 82 T HN 0.177 nan 8.240 nan 0.000 0.434 83 I N -0.531 120.064 120.570 0.043 0.000 2.454 83 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 83 I C 1.780 177.822 176.117 -0.126 0.000 1.156 83 I CA 1.289 62.563 61.300 -0.042 0.000 1.433 83 I CB -0.308 37.651 38.000 -0.068 0.000 1.082 83 I HN 0.250 nan 8.210 nan 0.000 0.432 84 Y N -0.018 120.276 120.300 -0.009 0.000 2.546 84 Y HA 0.030 4.580 4.550 -0.000 0.000 0.287 84 Y C 2.039 177.930 175.900 -0.015 0.000 1.158 84 Y CA 0.517 58.608 58.100 -0.014 0.000 1.307 84 Y CB -0.101 38.350 38.460 -0.014 0.000 1.036 84 Y HN 0.110 nan 8.280 nan 0.000 0.532 85 L N -0.948 120.324 121.223 0.081 0.000 2.209 85 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 85 L C 0.765 177.637 176.870 0.002 0.000 1.094 85 L CA 0.242 55.106 54.840 0.040 0.000 0.790 85 L CB -0.144 41.933 42.059 0.030 0.000 0.932 85 L HN 0.099 nan 8.230 nan 0.000 0.447 86 M N 0.421 120.006 119.600 -0.024 0.000 2.240 86 M HA 0.234 4.713 4.480 -0.000 0.000 0.333 86 M C -2.138 174.126 176.300 -0.060 0.000 1.110 86 M CA -2.346 52.928 55.300 -0.043 0.000 1.173 86 M CB -0.864 31.705 32.600 -0.052 0.000 1.458 86 M HN -0.286 nan 8.290 nan 0.000 0.458 87 P HA 0.045 nan 4.420 nan 0.000 0.265 87 P C 0.556 177.802 177.300 -0.091 0.000 1.187 87 P CA 0.126 63.190 63.100 -0.061 0.000 0.766 87 P CB 0.560 32.228 31.700 -0.054 0.000 0.820 88 K N 1.951 122.297 120.400 -0.090 0.000 2.074 88 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 88 K C 1.064 177.578 176.600 -0.144 0.000 1.048 88 K CA 1.769 57.986 56.287 -0.115 0.000 0.926 88 K CB -0.037 32.412 32.500 -0.085 0.000 0.713 88 K HN 0.422 nan 8.250 nan 0.000 0.444 89 E N 0.287 120.414 120.200 -0.122 0.000 2.511 89 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 89 E C 0.148 176.672 176.600 -0.126 0.000 1.066 89 E CA 0.324 56.644 56.400 -0.134 0.000 0.871 89 E CB 0.128 29.772 29.700 -0.092 0.000 0.863 89 E HN 0.320 nan 8.360 nan 0.000 0.520 90 A N 1.428 124.181 122.820 -0.110 0.000 2.448 90 A HA -0.026 4.294 4.320 -0.000 0.000 0.239 90 A C 0.488 178.014 177.584 -0.098 0.000 1.080 90 A CA -0.285 51.700 52.037 -0.087 0.000 0.779 90 A CB 0.188 19.144 19.000 -0.074 0.000 1.026 90 A HN 0.150 nan 8.150 nan 0.000 0.499 91 D N 0.704 121.065 120.400 -0.065 0.000 2.400 91 D HA 0.230 4.870 4.640 -0.000 0.000 0.238 91 D C 1.313 177.600 176.300 -0.022 0.000 1.157 91 D CA 0.636 54.608 54.000 -0.046 0.000 0.889 91 D CB 1.093 41.880 40.800 -0.022 0.000 1.199 91 D HN 0.483 nan 8.370 nan 0.000 0.436 92 A N 4.383 127.215 122.820 0.021 0.000 1.930 92 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 92 A C 2.143 179.758 177.584 0.052 0.000 1.175 92 A CA 0.794 52.871 52.037 0.067 0.000 0.627 92 A CB -0.245 18.849 19.000 0.157 0.000 0.815 92 A HN 0.668 nan 8.150 nan 0.000 0.443 93 I N 0.047 120.644 120.570 0.044 0.000 2.315 93 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 93 I C 2.650 178.784 176.117 0.029 0.000 1.117 93 I CA 1.335 62.663 61.300 0.046 0.000 1.404 93 I CB -2.003 36.023 38.000 0.044 0.000 1.071 93 I HN 0.334 nan 8.210 nan 0.000 0.419 94 G N 1.427 110.234 108.800 0.011 0.000 2.440 94 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 94 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 94 G C 1.798 176.697 174.900 -0.003 0.000 1.154 94 G CA 0.460 45.560 45.100 -0.001 0.000 0.767 94 G HN 0.350 nan 8.290 nan 0.000 0.552 95 L N -0.344 120.876 121.223 -0.006 0.000 2.141 95 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 95 L C 2.670 179.545 176.870 0.008 0.000 1.094 95 L CA 0.057 54.889 54.840 -0.013 0.000 0.763 95 L CB -0.408 41.631 42.059 -0.032 0.000 0.908 95 L HN 0.103 nan 8.230 nan 0.000 0.437 96 L N -0.216 121.026 121.223 0.030 0.000 2.056 96 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 96 L C 2.550 179.444 176.870 0.039 0.000 1.078 96 L CA 1.527 56.397 54.840 0.051 0.000 0.749 96 L CB -0.940 41.166 42.059 0.078 0.000 0.901 96 L HN 0.242 nan 8.230 nan 0.000 0.433 97 E N -0.531 119.684 120.200 0.026 0.000 2.070 97 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 97 E C 2.130 178.732 176.600 0.002 0.000 1.004 97 E CA 1.814 58.221 56.400 0.010 0.000 0.805 97 E CB -0.002 29.699 29.700 0.002 0.000 0.744 97 E HN 0.316 nan 8.360 nan 0.000 0.451 98 V N 0.124 120.037 119.914 -0.002 0.000 2.453 98 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 98 V C 2.348 178.433 176.094 -0.015 0.000 1.048 98 V CA 1.698 63.992 62.300 -0.010 0.000 1.049 98 V CB -0.815 31.000 31.823 -0.013 0.000 0.672 98 V HN 0.351 nan 8.190 nan 0.000 0.457 99 G N 0.697 109.493 108.800 -0.007 0.000 2.432 99 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 99 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 99 G C 1.761 176.630 174.900 -0.052 0.000 1.135 99 G CA 1.683 46.773 45.100 -0.017 0.000 0.767 99 G HN 0.586 nan 8.290 nan 0.000 0.550 100 T N -1.619 112.926 114.554 -0.014 0.000 3.009 100 T HA 0.389 4.739 4.350 -0.000 0.000 0.258 100 T C 2.568 177.245 174.700 -0.039 0.000 1.063 100 T CA 1.288 63.384 62.100 -0.007 0.000 1.139 100 T CB -0.126 68.813 68.868 0.118 0.000 0.890 100 T HN 0.261 nan 8.240 nan 0.000 0.471 101 A N 2.108 124.914 122.820 -0.024 0.000 1.877 101 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 101 A C 2.824 180.372 177.584 -0.060 0.000 1.186 101 A CA 1.942 53.964 52.037 -0.026 0.000 0.620 101 A CB -1.473 17.518 19.000 -0.015 0.000 0.822 101 A HN 0.742 nan 8.150 nan 0.000 0.443 102 A N -0.369 122.407 122.820 -0.075 0.000 1.908 102 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 102 A C 2.179 179.661 177.584 -0.170 0.000 1.181 102 A CA 1.627 53.609 52.037 -0.092 0.000 0.627 102 A CB -0.600 18.357 19.000 -0.073 0.000 0.818 102 A HN 0.484 nan 8.150 nan 0.000 0.445 103 L N -1.049 119.987 121.223 -0.313 0.000 2.109 103 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 103 L C 3.067 179.621 176.870 -0.527 0.000 1.086 103 L CA 0.804 55.257 54.840 -0.645 0.000 0.760 103 L CB -0.481 40.777 42.059 -1.334 0.000 0.910 103 L HN 0.434 nan 8.230 nan 0.000 0.437 104 A N -0.090 122.588 122.820 -0.236 0.000 1.902 104 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 104 A C 2.558 180.139 177.584 -0.006 0.000 1.181 104 A CA 2.161 54.205 52.037 0.011 0.000 0.623 104 A CB -0.663 18.369 19.000 0.053 0.000 0.818 104 A HN 0.485 nan 8.150 nan 0.000 0.443 105 S N -0.546 115.132 115.700 -0.038 0.000 2.377 105 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 105 S C 1.929 176.520 174.600 -0.016 0.000 1.030 105 S CA 1.152 59.343 58.200 -0.015 0.000 0.970 105 S CB -0.543 62.647 63.200 -0.016 0.000 0.830 105 S HN 0.432 nan 8.310 nan 0.000 0.473 106 I N 1.846 122.388 120.570 -0.047 0.000 2.315 106 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 106 I C 1.089 177.202 176.117 -0.006 0.000 1.117 106 I CA 1.318 62.597 61.300 -0.034 0.000 1.404 106 I CB -0.252 37.712 38.000 -0.061 0.000 1.071 106 I HN 0.313 nan 8.210 nan 0.000 0.419 107 D N 2.424 122.824 120.400 0.000 0.000 2.767 107 D HA -0.009 4.631 4.640 -0.000 0.000 0.231 107 D C 0.389 176.746 176.300 0.095 0.000 1.105 107 D CA -0.171 53.870 54.000 0.068 0.000 1.024 107 D CB -0.174 40.709 40.800 0.138 0.000 1.123 107 D HN 0.223 nan 8.370 nan 0.000 0.470 108 K N 0.571 121.012 120.400 0.069 0.000 2.187 108 K HA 0.170 4.490 4.320 -0.000 0.000 0.247 108 K C 0.226 176.880 176.600 0.091 0.000 1.019 108 K CA -0.599 55.734 56.287 0.076 0.000 0.893 108 K CB 0.407 32.938 32.500 0.051 0.000 1.025 108 K HN -0.042 nan 8.250 nan 0.000 0.500 109 N N -1.021 117.731 118.700 0.086 0.000 2.882 109 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 109 N C -1.052 174.506 175.510 0.080 0.000 1.079 109 N CA 0.976 54.063 53.050 0.063 0.000 0.800 109 N CB -1.905 36.608 38.487 0.043 0.000 1.124 109 N HN 0.653 nan 8.380 nan 0.000 0.557 110 F N 1.298 121.237 119.950 -0.018 0.000 2.394 110 F HA 0.567 5.094 4.527 -0.000 0.000 0.340 110 F C 0.269 176.025 175.800 -0.073 0.000 1.105 110 F CA -0.305 57.653 58.000 -0.069 0.000 1.124 110 F CB 0.866 39.801 39.000 -0.108 0.000 1.145 110 F HN -0.110 nan 8.300 nan 0.000 0.505 111 K N 5.273 124.975 120.400 -1.162 0.000 2.443 111 K HA 0.247 4.567 4.320 -0.000 0.000 0.252 111 K C -1.567 174.371 176.600 -1.104 0.000 0.933 111 K CA -0.567 55.222 56.287 -0.828 0.000 0.792 111 K CB 1.310 33.604 32.500 -0.343 0.000 1.185 111 K HN 0.710 nan 8.250 nan 0.000 0.425 112 W N 3.561 124.488 121.300 -0.623 0.000 2.137 112 W HA 0.035 4.695 4.660 -0.000 0.000 0.344 112 W C 0.690 177.071 176.519 -0.230 0.000 1.286 112 W CA 0.667 57.812 57.345 -0.335 0.000 1.240 112 W CB 0.521 29.923 29.460 -0.097 0.000 1.141 112 W HN 0.582 nan 8.180 nan 0.000 0.579 113 K N -0.086 120.427 120.400 0.189 0.000 3.547 113 K HA -0.265 4.055 4.320 -0.000 0.000 0.309 113 K C 0.851 177.449 176.600 -0.003 0.000 1.324 113 K CA 1.802 58.151 56.287 0.103 0.000 0.988 113 K CB -1.300 31.255 32.500 0.092 0.000 1.261 113 K HN 0.709 nan 8.250 nan 0.000 0.444 114 E N 0.368 120.520 120.200 -0.081 0.000 2.011 114 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 114 E C 0.889 177.458 176.600 -0.052 0.000 0.980 114 E CA 0.682 57.035 56.400 -0.078 0.000 0.814 114 E CB 0.012 29.641 29.700 -0.119 0.000 0.775 114 E HN 0.372 nan 8.360 nan 0.000 0.454 115 N N 0.304 118.963 118.700 -0.068 0.000 2.732 115 N HA 0.004 4.744 4.740 -0.000 0.000 0.230 115 N C -0.639 174.839 175.510 -0.053 0.000 1.487 115 N CA -0.114 52.908 53.050 -0.046 0.000 0.765 115 N CB 0.538 39.007 38.487 -0.030 0.000 1.384 115 N HN -0.072 nan 8.380 nan 0.000 0.530 116 D N 1.210 121.579 120.400 -0.053 0.000 2.092 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 116 D C 1.538 177.775 176.300 -0.106 0.000 0.994 116 D CA 1.443 55.404 54.000 -0.064 0.000 0.828 116 D CB 0.297 41.111 40.800 0.023 0.000 0.963 116 D HN 0.496 nan 8.370 nan 0.000 0.450 117 K N 0.626 120.933 120.400 -0.156 0.000 2.044 117 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 117 K C 2.132 178.632 176.600 -0.167 0.000 1.049 117 K CA 1.082 57.210 56.287 -0.266 0.000 0.927 117 K CB -0.136 32.040 32.500 -0.540 0.000 0.713 117 K HN 0.287 nan 8.250 nan 0.000 0.443 118 E N 0.693 120.841 120.200 -0.087 0.000 2.106 118 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 118 E C 2.014 178.585 176.600 -0.048 0.000 0.984 118 E CA 0.935 57.318 56.400 -0.028 0.000 0.806 118 E CB 0.058 29.760 29.700 0.003 0.000 0.750 118 E HN 0.070 nan 8.360 nan 0.000 0.458 119 K N 1.315 121.675 120.400 -0.066 0.000 2.026 119 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 119 K C 1.865 178.378 176.600 -0.146 0.000 1.048 119 K CA 1.474 57.707 56.287 -0.089 0.000 0.929 119 K CB -0.481 31.981 32.500 -0.063 0.000 0.713 119 K HN 0.076 nan 8.250 nan 0.000 0.439 120 A N 0.715 123.443 122.820 -0.153 0.000 1.908 120 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 120 A C 2.253 179.770 177.584 -0.112 0.000 1.181 120 A CA 1.909 53.856 52.037 -0.150 0.000 0.627 120 A CB -0.774 18.143 19.000 -0.138 0.000 0.818 120 A HN 0.354 nan 8.150 nan 0.000 0.445 121 I N 0.662 121.177 120.570 -0.091 0.000 2.069 121 I HA -0.333 3.837 4.170 -0.000 0.000 0.237 121 I C 2.979 179.066 176.117 -0.050 0.000 1.053 121 I CA 1.987 63.249 61.300 -0.064 0.000 1.311 121 I CB -0.484 37.501 38.000 -0.024 0.000 1.030 121 I HN 0.518 nan 8.210 nan 0.000 0.398 122 S N 1.047 116.721 115.700 -0.045 0.000 2.402 122 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 122 S C 2.009 176.606 174.600 -0.005 0.000 1.030 122 S CA 1.272 59.456 58.200 -0.027 0.000 1.003 122 S CB -0.987 62.209 63.200 -0.006 0.000 0.813 122 S HN 0.426 nan 8.310 nan 0.000 0.477 123 I N 1.294 121.831 120.570 -0.055 0.000 2.179 123 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 123 I C 2.435 178.589 176.117 0.061 0.000 1.088 123 I CA 1.421 62.694 61.300 -0.045 0.000 1.357 123 I CB -0.466 37.376 38.000 -0.263 0.000 1.051 123 I HN 0.301 nan 8.210 nan 0.000 0.409 124 I N 0.967 121.567 120.570 0.048 0.000 2.194 124 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 124 I C 2.801 179.099 176.117 0.301 0.000 1.093 124 I CA 1.552 62.934 61.300 0.136 0.000 1.355 124 I CB -0.485 37.535 38.000 0.034 0.000 1.046 124 I HN 0.194 nan 8.210 nan 0.000 0.413 125 A N 0.872 123.813 122.820 0.202 0.000 1.877 125 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 125 A C 2.306 180.013 177.584 0.205 0.000 1.186 125 A CA 1.533 53.643 52.037 0.121 0.000 0.620 125 A CB -0.434 18.277 19.000 -0.480 0.000 0.822 125 A HN 0.343 nan 8.150 nan 0.000 0.443 126 K N -1.219 119.280 120.400 0.164 0.000 2.147 126 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 126 K C 1.864 178.594 176.600 0.216 0.000 1.049 126 K CA 1.259 57.666 56.287 0.201 0.000 0.936 126 K CB -0.310 32.310 32.500 0.200 0.000 0.722 126 K HN 0.316 nan 8.250 nan 0.000 0.446 127 M N 1.104 120.836 119.600 0.220 0.000 2.159 127 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 127 M C 2.205 178.606 176.300 0.169 0.000 1.063 127 M CA 1.220 56.633 55.300 0.189 0.000 1.110 127 M CB -1.005 31.699 32.600 0.173 0.000 1.374 127 M HN 0.168 nan 8.290 nan 0.000 0.411 128 A N -1.298 121.646 122.820 0.207 0.000 1.930 128 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 128 A C 2.247 179.990 177.584 0.264 0.000 1.175 128 A CA 2.184 54.301 52.037 0.134 0.000 0.627 128 A CB -1.072 17.897 19.000 -0.052 0.000 0.815 128 A HN 0.477 nan 8.150 nan 0.000 0.443 129 T N 0.473 115.179 114.554 0.254 0.000 2.708 129 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 129 T C 1.831 176.634 174.700 0.172 0.000 1.037 129 T CA 1.378 63.599 62.100 0.202 0.000 1.146 129 T CB -0.350 68.644 68.868 0.209 0.000 0.865 129 T HN 0.356 nan 8.240 nan 0.000 0.435 130 L N 0.697 122.019 121.223 0.165 0.000 1.994 130 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 130 L C 2.695 179.654 176.870 0.148 0.000 1.071 130 L CA 1.184 56.105 54.840 0.135 0.000 0.745 130 L CB -0.799 41.332 42.059 0.121 0.000 0.892 130 L HN 0.164 nan 8.230 nan 0.000 0.431 131 V N 0.134 120.154 119.914 0.177 0.000 2.295 131 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 131 V C 2.767 179.031 176.094 0.282 0.000 1.049 131 V CA 1.817 64.237 62.300 0.200 0.000 1.024 131 V CB -0.980 30.925 31.823 0.137 0.000 0.648 131 V HN 0.484 nan 8.190 nan 0.000 0.447 132 A N 0.496 123.523 122.820 0.346 0.000 1.851 132 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 132 A C 2.094 179.771 177.584 0.155 0.000 1.195 132 A CA 2.166 54.300 52.037 0.162 0.000 0.622 132 A CB -0.767 18.235 19.000 0.005 0.000 0.831 132 A HN 0.588 nan 8.150 nan 0.000 0.444 133 N N -0.014 118.765 118.700 0.133 0.000 2.309 133 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 133 N C 1.707 177.259 175.510 0.071 0.000 1.018 133 N CA 1.333 54.453 53.050 0.117 0.000 0.876 133 N CB -0.304 38.270 38.487 0.146 0.000 0.972 133 N HN 0.268 nan 8.380 nan 0.000 0.434 134 V N 0.993 120.962 119.914 0.092 0.000 2.343 134 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 134 V C 2.105 178.266 176.094 0.112 0.000 1.051 134 V CA 1.394 63.727 62.300 0.055 0.000 1.036 134 V CB -0.680 31.195 31.823 0.087 0.000 0.654 134 V HN 0.266 nan 8.190 nan 0.000 0.451 135 Y N 1.912 122.257 120.300 0.074 0.000 2.097 135 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 135 Y C 2.680 178.624 175.900 0.074 0.000 1.152 135 Y CA 1.929 60.098 58.100 0.114 0.000 1.136 135 Y CB -0.429 38.080 38.460 0.083 0.000 0.975 135 Y HN 0.210 nan 8.280 nan 0.000 0.498 136 R N -0.335 120.057 120.500 -0.181 0.000 2.081 136 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 136 R C 2.299 178.513 176.300 -0.143 0.000 1.131 136 R CA 1.483 57.438 56.100 -0.241 0.000 0.960 136 R CB -0.550 29.716 30.300 -0.057 0.000 0.856 136 R HN 0.191 nan 8.270 nan 0.000 0.436 137 R N 1.992 122.391 120.500 -0.169 0.000 2.103 137 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 137 R C 1.766 177.939 176.300 -0.213 0.000 1.142 137 R CA 1.677 57.555 56.100 -0.369 0.000 0.960 137 R CB -0.197 29.630 30.300 -0.788 0.000 0.858 137 R HN 0.057 nan 8.270 nan 0.000 0.439 138 K N 0.270 120.583 120.400 -0.145 0.000 2.211 138 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 138 K C 1.521 178.076 176.600 -0.074 0.000 1.050 138 K CA 0.966 57.188 56.287 -0.108 0.000 0.945 138 K CB 0.125 32.605 32.500 -0.034 0.000 0.732 138 K HN 0.284 nan 8.250 nan 0.000 0.451 139 E N -0.386 119.746 120.200 -0.113 0.000 2.385 139 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 139 E C 0.872 177.431 176.600 -0.070 0.000 1.013 139 E CA 0.469 56.802 56.400 -0.113 0.000 0.866 139 E CB 0.329 29.838 29.700 -0.318 0.000 0.832 139 E HN 0.449 nan 8.360 nan 0.000 0.500 140 G N 2.165 110.934 108.800 -0.052 0.000 2.165 140 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 140 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 140 G C -0.100 174.818 174.900 0.032 0.000 1.035 140 G CA -0.027 45.078 45.100 0.008 0.000 0.744 140 G HN 0.087 nan 8.290 nan 0.000 0.501 141 N N 0.520 119.239 118.700 0.032 0.000 2.443 141 N HA 0.473 5.213 4.740 -0.000 0.000 0.293 141 N C 0.557 176.115 175.510 0.080 0.000 1.159 141 N CA -0.613 52.453 53.050 0.026 0.000 0.904 141 N CB 1.247 39.718 38.487 -0.027 0.000 1.214 141 N HN 0.577 nan 8.380 nan 0.000 0.513 142 K N 0.343 120.742 120.400 -0.001 0.000 2.230 142 K HA 0.341 4.661 4.320 -0.000 0.000 0.253 142 K C -2.413 174.168 176.600 -0.032 0.000 1.008 142 K CA -0.929 55.305 56.287 -0.088 0.000 0.910 142 K CB -0.412 32.013 32.500 -0.125 0.000 0.994 142 K HN 0.211 nan 8.250 nan 0.000 0.495 143 P HA 0.064 nan 4.420 nan 0.000 0.281 143 P C -0.857 176.444 177.300 0.002 0.000 1.274 143 P CA -0.186 62.930 63.100 0.028 0.000 0.794 143 P CB 0.338 32.032 31.700 -0.010 0.000 1.201 144 R N -0.243 120.266 120.500 0.015 0.000 3.008 144 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 144 R C -1.121 175.175 176.300 -0.008 0.000 1.187 144 R CA -0.320 55.773 56.100 -0.010 0.000 1.139 144 R CB 0.369 30.652 30.300 -0.028 0.000 1.273 144 R HN 0.349 nan 8.270 nan 0.000 0.410 145 I N 5.550 126.119 120.570 -0.003 0.000 2.441 145 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 145 I C -1.779 174.309 176.117 -0.050 0.000 1.049 145 I CA -2.056 59.249 61.300 0.009 0.000 1.381 145 I CB 1.102 39.127 38.000 0.041 0.000 1.409 145 I HN 0.326 nan 8.210 nan 0.000 0.523 146 P HA 0.093 nan 4.420 nan 0.000 0.267 146 P C -0.966 176.171 177.300 -0.272 0.000 1.200 146 P CA -0.011 62.896 63.100 -0.321 0.000 0.772 146 P CB 0.501 31.768 31.700 -0.722 0.000 0.855 147 E N 2.981 123.048 120.200 -0.222 0.000 2.221 147 E HA 0.361 4.711 4.350 -0.000 0.000 0.268 147 E C -2.323 174.246 176.600 -0.052 0.000 0.933 147 E CA -2.463 53.885 56.400 -0.086 0.000 0.809 147 E CB 0.349 30.026 29.700 -0.037 0.000 1.190 147 E HN 0.306 nan 8.360 nan 0.000 0.406 148 P HA -0.100 nan 4.420 nan 0.000 0.261 148 P C -0.741 176.605 177.300 0.076 0.000 1.183 148 P CA 0.513 63.690 63.100 0.130 0.000 0.761 148 P CB 0.553 32.330 31.700 0.128 0.000 0.785 149 S N 1.987 117.744 115.700 0.095 0.000 2.880 149 S HA 0.363 4.833 4.470 -0.000 0.000 0.308 149 S C 0.412 175.073 174.600 0.102 0.000 1.195 149 S CA -0.542 57.702 58.200 0.072 0.000 0.866 149 S CB 0.709 63.933 63.200 0.041 0.000 1.254 149 S HN 0.168 nan 8.310 nan 0.000 0.571 150 D N 1.690 122.144 120.400 0.089 0.000 2.123 150 D HA 0.142 4.782 4.640 -0.000 0.000 0.200 150 D C 0.983 177.364 176.300 0.134 0.000 0.976 150 D CA 1.618 55.676 54.000 0.096 0.000 0.831 150 D CB -0.278 40.568 40.800 0.077 0.000 0.974 150 D HN 0.623 nan 8.370 nan 0.000 0.469 151 S N -1.331 114.462 115.700 0.155 0.000 2.542 151 S HA 0.349 4.819 4.470 -0.000 0.000 0.293 151 S C 0.397 175.173 174.600 0.294 0.000 1.089 151 S CA -0.946 57.386 58.200 0.219 0.000 0.961 151 S CB 1.593 64.909 63.200 0.193 0.000 1.062 151 S HN 0.042 nan 8.310 nan 0.000 0.483 152 F N 2.588 122.670 119.950 0.220 0.000 2.186 152 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 152 F C 2.353 178.303 175.800 0.249 0.000 1.090 152 F CA 1.734 59.910 58.000 0.294 0.000 1.307 152 F CB -0.630 38.578 39.000 0.346 0.000 1.019 152 F HN 0.808 nan 8.300 nan 0.000 0.489 153 A N 0.522 123.600 122.820 0.430 0.000 1.908 153 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 153 A C 2.352 180.065 177.584 0.215 0.000 1.181 153 A CA 1.826 54.050 52.037 0.312 0.000 0.627 153 A CB -0.824 18.345 19.000 0.281 0.000 0.818 153 A HN 0.436 nan 8.150 nan 0.000 0.445 154 K N -0.221 120.275 120.400 0.161 0.000 2.002 154 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 154 K C 2.345 178.958 176.600 0.020 0.000 1.048 154 K CA 1.597 57.939 56.287 0.092 0.000 0.930 154 K CB -0.261 32.288 32.500 0.081 0.000 0.714 154 K HN 0.456 nan 8.250 nan 0.000 0.438 155 S N 0.815 116.495 115.700 -0.032 0.000 2.370 155 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 155 S C 1.572 176.045 174.600 -0.212 0.000 1.033 155 S CA 1.386 59.469 58.200 -0.195 0.000 1.011 155 S CB -0.441 62.505 63.200 -0.425 0.000 0.852 155 S HN 0.349 nan 8.310 nan 0.000 0.457 156 F N 2.443 122.208 119.950 -0.308 0.000 2.046 156 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 156 F C 1.887 177.626 175.800 -0.103 0.000 1.123 156 F CA 1.339 59.194 58.000 -0.242 0.000 1.199 156 F CB -0.681 38.172 39.000 -0.246 0.000 0.972 156 F HN 0.094 nan 8.300 nan 0.000 0.474 157 L N -0.638 120.482 121.223 -0.173 0.000 2.042 157 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 157 L C 2.505 179.287 176.870 -0.148 0.000 1.076 157 L CA 0.815 55.559 54.840 -0.159 0.000 0.749 157 L CB -0.900 41.223 42.059 0.106 0.000 0.893 157 L HN 0.228 nan 8.230 nan 0.000 0.432 158 L N 0.181 121.345 121.223 -0.098 0.000 1.990 158 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 158 L C 2.799 179.589 176.870 -0.132 0.000 1.072 158 L CA 2.275 57.067 54.840 -0.079 0.000 0.755 158 L CB -1.179 40.836 42.059 -0.074 0.000 0.889 158 L HN 0.212 nan 8.230 nan 0.000 0.432 159 A N -1.709 120.988 122.820 -0.205 0.000 1.902 159 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 159 A C 2.414 179.852 177.584 -0.244 0.000 1.181 159 A CA 2.106 54.023 52.037 -0.202 0.000 0.623 159 A CB -0.804 18.073 19.000 -0.205 0.000 0.818 159 A HN 0.506 nan 8.150 nan 0.000 0.443 160 S N -0.573 114.852 115.700 -0.458 0.000 2.343 160 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 160 S C 1.542 175.895 174.600 -0.412 0.000 1.033 160 S CA 1.699 59.572 58.200 -0.545 0.000 1.014 160 S CB -0.559 61.948 63.200 -1.154 0.000 0.915 160 S HN 0.606 nan 8.310 nan 0.000 0.435 161 F N 0.405 120.280 119.950 -0.125 0.000 2.678 161 F HA 0.492 5.019 4.527 -0.000 0.000 0.291 161 F C 1.823 177.576 175.800 -0.078 0.000 1.123 161 F CA 0.160 58.104 58.000 -0.094 0.000 1.395 161 F CB -0.082 38.813 39.000 -0.175 0.000 1.121 161 F HN 0.247 nan 8.300 nan 0.000 0.592 162 A N 0.946 123.803 122.820 0.062 0.000 3.661 162 A HA -0.289 4.031 4.320 -0.000 0.000 0.269 162 A C 0.980 178.581 177.584 0.028 0.000 1.056 162 A CA 1.261 53.312 52.037 0.023 0.000 1.159 162 A CB -2.151 16.856 19.000 0.013 0.000 1.105 162 A HN 0.503 nan 8.150 nan 0.000 0.907 163 R N 0.446 120.976 120.500 0.049 0.000 2.349 163 R HA 0.570 4.910 4.340 -0.000 0.000 0.299 163 R C -0.261 176.044 176.300 0.008 0.000 1.027 163 R CA -0.199 55.906 56.100 0.010 0.000 0.958 163 R CB 0.724 31.010 30.300 -0.024 0.000 1.047 163 R HN 0.294 nan 8.270 nan 0.000 0.468 164 E N 4.286 124.484 120.200 -0.003 0.000 2.415 164 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 164 E C -1.958 174.640 176.600 -0.002 0.000 0.995 164 E CA -1.237 55.164 56.400 0.001 0.000 0.915 164 E CB 0.642 30.341 29.700 -0.002 0.000 0.951 164 E HN 0.437 nan 8.360 nan 0.000 0.449 165 P HA 0.097 nan 4.420 nan 0.000 0.277 165 P C -0.643 176.661 177.300 0.007 0.000 1.240 165 P CA -0.549 62.559 63.100 0.013 0.000 0.798 165 P CB 0.876 32.606 31.700 0.050 0.000 0.979 166 T N -1.786 112.766 114.554 -0.004 0.000 2.868 166 T HA 0.123 4.473 4.350 -0.000 0.000 0.292 166 T C 1.281 175.989 174.700 0.014 0.000 1.028 166 T CA -0.061 62.037 62.100 -0.003 0.000 1.059 166 T CB -0.267 68.591 68.868 -0.016 0.000 0.991 166 T HN 0.310 nan 8.240 nan 0.000 0.531 167 T N 1.377 115.939 114.554 0.012 0.000 2.720 167 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 167 T C 1.436 176.150 174.700 0.023 0.000 1.037 167 T CA 1.637 63.749 62.100 0.021 0.000 1.144 167 T CB -0.504 68.371 68.868 0.013 0.000 0.864 167 T HN 0.695 nan 8.240 nan 0.000 0.444 168 D N 0.985 121.392 120.400 0.012 0.000 2.178 168 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 168 D C 2.152 178.471 176.300 0.032 0.000 0.980 168 D CA 0.901 54.907 54.000 0.010 0.000 0.842 168 D CB -0.206 40.590 40.800 -0.006 0.000 0.948 168 D HN 0.545 nan 8.370 nan 0.000 0.472 169 E N 0.447 120.669 120.200 0.036 0.000 2.007 169 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 169 E C 2.413 179.075 176.600 0.103 0.000 0.999 169 E CA 0.599 57.038 56.400 0.066 0.000 0.811 169 E CB -0.111 29.616 29.700 0.044 0.000 0.762 169 E HN 0.264 nan 8.360 nan 0.000 0.450 170 I N 1.559 122.185 120.570 0.093 0.000 2.248 170 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 170 I C 2.379 178.565 176.117 0.115 0.000 1.107 170 I CA 1.313 62.682 61.300 0.116 0.000 1.373 170 I CB -0.551 37.508 38.000 0.097 0.000 1.055 170 I HN 0.152 nan 8.210 nan 0.000 0.418 171 N N 1.307 120.056 118.700 0.081 0.000 2.166 171 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 171 N C 1.806 177.358 175.510 0.071 0.000 1.019 171 N CA 1.636 54.723 53.050 0.062 0.000 0.856 171 N CB -0.069 38.436 38.487 0.029 0.000 0.993 171 N HN 0.339 nan 8.380 nan 0.000 0.426 172 A N -0.016 122.857 122.820 0.088 0.000 1.898 172 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 172 A C 2.205 179.886 177.584 0.161 0.000 1.181 172 A CA 1.474 53.575 52.037 0.106 0.000 0.620 172 A CB -0.649 18.419 19.000 0.113 0.000 0.819 172 A HN 0.423 nan 8.150 nan 0.000 0.442 173 M N 0.173 119.895 119.600 0.204 0.000 2.132 173 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 173 M C 1.539 177.943 176.300 0.175 0.000 1.065 173 M CA 2.245 57.695 55.300 0.251 0.000 1.122 173 M CB -0.593 32.196 32.600 0.314 0.000 1.365 173 M HN 0.466 nan 8.290 nan 0.000 0.411 174 D N -0.476 120.018 120.400 0.156 0.000 2.097 174 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 174 D C 1.695 178.052 176.300 0.095 0.000 0.989 174 D CA 1.370 55.454 54.000 0.139 0.000 0.827 174 D CB 0.120 41.011 40.800 0.151 0.000 0.966 174 D HN 0.195 nan 8.370 nan 0.000 0.456 175 K N 0.497 120.932 120.400 0.058 0.000 2.097 175 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 175 K C 2.138 178.707 176.600 -0.051 0.000 1.050 175 K CA 0.930 57.211 56.287 -0.011 0.000 0.938 175 K CB -0.704 31.750 32.500 -0.077 0.000 0.718 175 K HN 0.198 nan 8.250 nan 0.000 0.442 176 A N 2.108 124.946 122.820 0.030 0.000 1.883 176 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 176 A C 2.388 180.062 177.584 0.150 0.000 1.186 176 A CA 1.390 53.516 52.037 0.148 0.000 0.624 176 A CB -0.818 18.422 19.000 0.399 0.000 0.822 176 A HN 0.189 nan 8.150 nan 0.000 0.444 177 L N -0.720 120.530 121.223 0.044 0.000 2.013 177 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 177 L C 2.533 179.431 176.870 0.047 0.000 1.073 177 L CA 1.646 56.392 54.840 -0.158 0.000 0.753 177 L CB -0.614 41.049 42.059 -0.661 0.000 0.890 177 L HN 0.408 nan 8.230 nan 0.000 0.432 178 I N -0.578 120.090 120.570 0.164 0.000 2.202 178 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 178 I C 2.468 178.733 176.117 0.247 0.000 1.091 178 I CA 1.225 62.689 61.300 0.273 0.000 1.368 178 I CB -0.303 37.818 38.000 0.201 0.000 1.058 178 I HN 0.185 nan 8.210 nan 0.000 0.410 179 L N -0.607 120.649 121.223 0.055 0.000 2.081 179 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 179 L C 1.959 178.899 176.870 0.117 0.000 1.080 179 L CA 1.833 56.626 54.840 -0.079 0.000 0.754 179 L CB -0.392 41.336 42.059 -0.551 0.000 0.893 179 L HN 0.330 nan 8.230 nan 0.000 0.433 180 Y N -1.807 118.621 120.300 0.213 0.000 2.467 180 Y HA -0.019 4.531 4.550 -0.000 0.000 0.250 180 Y C 2.324 178.245 175.900 0.036 0.000 1.155 180 Y CA -0.371 57.848 58.100 0.197 0.000 1.249 180 Y CB 0.329 38.913 38.460 0.207 0.000 1.146 180 Y HN 0.053 nan 8.280 nan 0.000 0.524 181 T N 0.160 114.837 114.554 0.205 0.000 2.653 181 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 181 T C 0.206 174.856 174.700 -0.083 0.000 1.037 181 T CA 2.121 64.227 62.100 0.010 0.000 1.159 181 T CB -0.245 68.584 68.868 -0.065 0.000 0.859 181 T HN 0.255 nan 8.240 nan 0.000 0.449 182 D N -1.483 118.965 120.400 0.081 0.000 2.745 182 D HA 0.405 5.045 4.640 -0.000 0.000 0.221 182 D C -1.788 174.762 176.300 0.417 0.000 1.237 182 D CA -0.558 53.530 54.000 0.147 0.000 0.781 182 D CB 1.084 41.890 40.800 0.009 0.000 1.575 182 D HN 0.196 nan 8.370 nan 0.000 0.482 183 H N 2.139 121.378 119.070 0.281 0.000 3.240 183 H HA 0.385 4.941 4.556 -0.000 0.000 0.329 183 H C -0.548 174.917 175.328 0.229 0.000 1.024 183 H CA -0.031 56.195 56.048 0.297 0.000 1.487 183 H CB 0.574 30.559 29.762 0.372 0.000 1.909 183 H HN 0.521 nan 8.280 nan 0.000 0.465 184 E N 0.986 121.170 120.200 -0.027 0.000 6.884 184 E HA -0.174 4.176 4.350 -0.000 0.000 0.172 184 E C -1.021 175.591 176.600 0.020 0.000 1.455 184 E CA 1.050 57.449 56.400 -0.001 0.000 2.484 184 E CB -0.643 29.090 29.700 0.055 0.000 1.770 184 E HN 0.274 nan 8.360 nan 0.000 0.475 185 V N 0.763 120.671 119.914 -0.011 0.000 2.384 185 V HA 0.285 4.405 4.120 -0.000 0.000 0.257 185 V C -1.713 174.362 176.094 -0.032 0.000 0.969 185 V CA -0.946 61.319 62.300 -0.059 0.000 0.910 185 V CB 0.226 31.989 31.823 -0.099 0.000 1.150 185 V HN 0.390 nan 8.190 nan 0.000 0.481 186 P HA 0.243 nan 4.420 nan 0.000 0.274 186 P C 1.202 178.397 177.300 -0.175 0.000 1.260 186 P CA 0.239 63.273 63.100 -0.110 0.000 0.793 186 P CB 1.311 32.975 31.700 -0.059 0.000 1.048 187 A N 1.130 123.732 122.820 -0.363 0.000 1.927 187 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 187 A C 2.417 179.958 177.584 -0.072 0.000 1.185 187 A CA 3.073 54.983 52.037 -0.212 0.000 0.639 187 A CB -1.921 16.959 19.000 -0.200 0.000 0.820 187 A HN 0.730 nan 8.150 nan 0.000 0.451 188 S N -1.466 114.278 115.700 0.073 0.000 2.399 188 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 188 S C 1.780 176.374 174.600 -0.009 0.000 1.022 188 S CA 1.992 60.296 58.200 0.174 0.000 0.983 188 S CB -0.977 62.600 63.200 0.628 0.000 0.803 188 S HN 0.516 nan 8.310 nan 0.000 0.480 189 T N 1.741 116.377 114.554 0.136 0.000 2.937 189 T HA 0.014 4.364 4.350 -0.000 0.000 0.260 189 T C 1.942 176.590 174.700 -0.087 0.000 1.051 189 T CA 1.549 63.689 62.100 0.067 0.000 1.141 189 T CB -0.771 68.154 68.868 0.095 0.000 0.879 189 T HN 0.557 nan 8.240 nan 0.000 0.459 190 T N 2.409 116.911 114.554 -0.087 0.000 2.652 190 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 190 T C 2.440 177.061 174.700 -0.131 0.000 1.039 190 T CA 1.295 63.326 62.100 -0.115 0.000 1.153 190 T CB -0.629 68.183 68.868 -0.094 0.000 0.863 190 T HN 0.421 nan 8.240 nan 0.000 0.428 191 A N 1.522 124.267 122.820 -0.125 0.000 1.908 191 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 191 A C 2.652 180.137 177.584 -0.164 0.000 1.181 191 A CA 1.976 53.934 52.037 -0.132 0.000 0.627 191 A CB -1.137 17.787 19.000 -0.126 0.000 0.818 191 A HN 0.532 nan 8.150 nan 0.000 0.445 192 A N -0.399 122.290 122.820 -0.220 0.000 1.933 192 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 192 A C 2.144 179.644 177.584 -0.140 0.000 1.175 192 A CA 1.454 53.370 52.037 -0.202 0.000 0.628 192 A CB -0.528 18.313 19.000 -0.265 0.000 0.814 192 A HN 0.489 nan 8.150 nan 0.000 0.444 193 L N -0.755 120.357 121.223 -0.184 0.000 2.109 193 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 193 L C 2.496 179.192 176.870 -0.290 0.000 1.086 193 L CA 0.799 55.453 54.840 -0.310 0.000 0.760 193 L CB -0.630 41.155 42.059 -0.457 0.000 0.910 193 L HN 0.222 nan 8.230 nan 0.000 0.437 194 V N 0.406 120.205 119.914 -0.192 0.000 2.255 194 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 194 V C 2.811 178.866 176.094 -0.066 0.000 1.051 194 V CA 2.020 64.249 62.300 -0.118 0.000 1.018 194 V CB -0.951 30.819 31.823 -0.087 0.000 0.641 194 V HN 0.486 nan 8.190 nan 0.000 0.445 195 A N -0.092 122.693 122.820 -0.057 0.000 1.877 195 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 195 A C 2.419 180.018 177.584 0.025 0.000 1.186 195 A CA 2.216 54.248 52.037 -0.008 0.000 0.620 195 A CB -0.881 18.111 19.000 -0.013 0.000 0.822 195 A HN 0.596 nan 8.150 nan 0.000 0.443 196 A N 0.257 123.076 122.820 -0.002 0.000 1.933 196 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 196 A C 2.478 180.010 177.584 -0.086 0.000 1.175 196 A CA 2.305 54.339 52.037 -0.006 0.000 0.628 196 A CB -1.017 17.973 19.000 -0.017 0.000 0.814 196 A HN 1.114 nan 8.150 nan 0.000 0.444 197 S N -0.118 115.575 115.700 -0.012 0.000 2.469 197 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 197 S C 1.646 176.384 174.600 0.231 0.000 0.998 197 S CA 1.919 60.249 58.200 0.217 0.000 0.957 197 S CB -1.095 62.200 63.200 0.159 0.000 0.764 197 S HN 0.846 nan 8.310 nan 0.000 0.514 198 T N -0.919 113.700 114.554 0.108 0.000 3.122 198 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 198 T C 0.794 175.563 174.700 0.115 0.000 1.067 198 T CA 0.070 62.236 62.100 0.109 0.000 0.966 198 T CB -0.732 68.183 68.868 0.078 0.000 1.002 198 T HN 0.506 nan 8.240 nan 0.000 0.542 199 L N 0.315 121.579 121.223 0.068 0.000 4.140 199 L HA -0.172 4.168 4.340 -0.000 0.000 0.406 199 L C 0.728 177.821 176.870 0.371 0.000 1.175 199 L CA -0.047 54.853 54.840 0.100 0.000 0.939 199 L CB -2.730 39.401 42.059 0.119 0.000 2.105 199 L HN 0.460 nan 8.230 nan 0.000 0.803 200 S N 0.599 116.475 115.700 0.293 0.000 2.596 200 S HA 0.170 4.640 4.470 -0.000 0.000 0.260 200 S C 0.489 175.332 174.600 0.405 0.000 1.336 200 S CA 0.064 58.431 58.200 0.277 0.000 0.993 200 S CB 0.622 63.915 63.200 0.155 0.000 0.923 200 S HN 0.483 nan 8.310 nan 0.000 0.567 201 D N 1.462 121.982 120.400 0.200 0.000 2.411 201 D HA 0.051 4.691 4.640 -0.000 0.000 0.251 201 D C 1.252 177.409 176.300 -0.237 0.000 1.201 201 D CA -0.423 53.521 54.000 -0.093 0.000 0.996 201 D CB 0.452 41.164 40.800 -0.146 0.000 1.101 201 D HN 0.576 nan 8.370 nan 0.000 0.504 202 M N -0.454 118.726 119.600 -0.700 0.000 2.229 202 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 202 M C 1.862 177.949 176.300 -0.355 0.000 1.063 202 M CA 1.281 56.275 55.300 -0.509 0.000 1.114 202 M CB -0.348 31.797 32.600 -0.758 0.000 1.387 202 M HN 0.469 nan 8.290 nan 0.000 0.420 203 Y N -0.077 120.075 120.300 -0.246 0.000 2.242 203 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 203 Y C 2.813 178.657 175.900 -0.094 0.000 1.137 203 Y CA 1.161 59.181 58.100 -0.135 0.000 1.181 203 Y CB -0.263 38.126 38.460 -0.119 0.000 0.989 203 Y HN 0.192 nan 8.280 nan 0.000 0.527 204 S N -0.487 115.248 115.700 0.058 0.000 2.355 204 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 204 S C 2.155 176.749 174.600 -0.011 0.000 1.031 204 S CA 1.487 59.705 58.200 0.028 0.000 0.993 204 S CB -0.421 62.802 63.200 0.039 0.000 0.859 204 S HN 0.392 nan 8.310 nan 0.000 0.453 205 S N 2.064 117.751 115.700 -0.021 0.000 2.399 205 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 205 S C 1.778 176.289 174.600 -0.148 0.000 1.022 205 S CA 0.898 59.063 58.200 -0.057 0.000 0.983 205 S CB -0.450 62.746 63.200 -0.007 0.000 0.803 205 S HN 0.357 nan 8.310 nan 0.000 0.480 206 L N 1.156 122.309 121.223 -0.115 0.000 2.156 206 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 206 L C 2.641 179.408 176.870 -0.172 0.000 1.095 206 L CA 1.075 55.818 54.840 -0.162 0.000 0.770 206 L CB -1.200 40.870 42.059 0.019 0.000 0.914 206 L HN 0.298 nan 8.230 nan 0.000 0.439 207 T N 0.125 114.636 114.554 -0.072 0.000 2.746 207 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 207 T C 2.065 176.698 174.700 -0.110 0.000 1.039 207 T CA 1.387 63.452 62.100 -0.059 0.000 1.142 207 T CB -0.252 68.606 68.868 -0.016 0.000 0.866 207 T HN 0.444 nan 8.240 nan 0.000 0.444 208 A N 1.454 124.196 122.820 -0.130 0.000 1.902 208 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 208 A C 2.653 180.110 177.584 -0.212 0.000 1.181 208 A CA 1.801 53.756 52.037 -0.137 0.000 0.623 208 A CB -1.095 17.838 19.000 -0.111 0.000 0.818 208 A HN 0.511 nan 8.150 nan 0.000 0.443 209 A N -0.316 122.269 122.820 -0.391 0.000 1.902 209 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 209 A C 2.152 179.465 177.584 -0.453 0.000 1.181 209 A CA 1.443 53.091 52.037 -0.648 0.000 0.623 209 A CB -0.594 17.447 19.000 -1.598 0.000 0.818 209 A HN 0.462 nan 8.150 nan 0.000 0.443 210 L N -0.773 120.244 121.223 -0.343 0.000 2.131 210 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 210 L C 3.051 179.898 176.870 -0.038 0.000 1.092 210 L CA 0.941 55.722 54.840 -0.099 0.000 0.759 210 L CB -0.450 41.594 42.059 -0.026 0.000 0.903 210 L HN 0.450 nan 8.230 nan 0.000 0.435 211 A N -0.127 122.659 122.820 -0.057 0.000 1.933 211 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 211 A C 2.492 180.078 177.584 0.003 0.000 1.175 211 A CA 1.654 53.677 52.037 -0.024 0.000 0.628 211 A CB -0.568 18.412 19.000 -0.033 0.000 0.814 211 A HN 0.399 nan 8.150 nan 0.000 0.444 212 A N -0.731 122.095 122.820 0.010 0.000 1.929 212 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 212 A C 2.062 179.752 177.584 0.176 0.000 1.176 212 A CA 1.467 53.554 52.037 0.083 0.000 0.628 212 A CB -0.497 18.553 19.000 0.083 0.000 0.816 212 A HN 0.632 nan 8.150 nan 0.000 0.444 213 L N -0.011 121.298 121.223 0.143 0.000 2.141 213 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 213 L C 2.149 179.022 176.870 0.006 0.000 1.094 213 L CA 2.303 57.160 54.840 0.028 0.000 0.763 213 L CB -0.480 41.632 42.059 0.088 0.000 0.908 213 L HN 0.414 nan 8.230 nan 0.000 0.437 214 K N -0.188 120.229 120.400 0.028 0.000 2.211 214 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 214 K C 0.965 177.574 176.600 0.016 0.000 1.047 214 K CA 0.726 57.023 56.287 0.017 0.000 0.935 214 K CB -0.513 31.995 32.500 0.013 0.000 0.728 214 K HN 0.482 nan 8.250 nan 0.000 0.452 215 G N 1.039 109.860 108.800 0.035 0.000 2.491 215 G HA2 0.069 4.028 3.960 -0.000 0.000 0.242 215 G HA3 0.069 4.028 3.960 -0.000 0.000 0.242 215 G C -1.968 172.952 174.900 0.033 0.000 1.266 215 G CA -1.147 43.975 45.100 0.037 0.000 0.844 215 G HN 0.111 nan 8.290 nan 0.000 0.571 216 P HA -0.025 nan 4.420 nan 0.000 0.230 216 P C 1.588 178.902 177.300 0.023 0.000 1.158 216 P CA 0.548 63.656 63.100 0.012 0.000 0.769 216 P CB 0.251 31.954 31.700 0.005 0.000 0.807 217 L N -2.073 119.176 121.223 0.043 0.000 2.558 217 L HA 0.023 4.363 4.340 -0.000 0.000 0.225 217 L C 2.069 179.004 176.870 0.109 0.000 1.128 217 L CA 0.832 55.702 54.840 0.050 0.000 0.868 217 L CB -0.430 41.650 42.059 0.035 0.000 1.006 217 L HN 0.114 nan 8.230 nan 0.000 0.454 218 H N -0.780 118.280 119.070 -0.016 0.000 3.266 218 H HA 0.292 4.848 4.556 -0.000 0.000 0.246 218 H C 0.553 175.848 175.328 -0.055 0.000 0.998 218 H CA 0.358 56.396 56.048 -0.017 0.000 1.152 218 H CB 0.635 30.409 29.762 0.021 0.000 1.466 218 H HN 0.056 nan 8.280 nan 0.000 0.481 219 G N -1.689 107.051 108.800 -0.100 0.000 2.537 219 G HA2 0.454 4.413 3.960 -0.000 0.000 0.323 219 G HA3 0.454 4.413 3.960 -0.000 0.000 0.323 219 G C 0.551 175.392 174.900 -0.099 0.000 1.207 219 G CA -0.640 44.348 45.100 -0.187 0.000 0.976 219 G HN 0.704 nan 8.290 nan 0.000 0.487 220 G N -1.146 107.597 108.800 -0.094 0.000 2.199 220 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.254 220 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.254 220 G C 1.533 176.421 174.900 -0.021 0.000 0.982 220 G CA 1.312 46.388 45.100 -0.040 0.000 0.632 220 G HN 1.761 nan 8.290 nan 0.000 0.529 221 A N 0.754 123.543 122.820 -0.052 0.000 1.869 221 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 221 A C 2.909 180.521 177.584 0.047 0.000 1.203 221 A CA 3.568 55.595 52.037 -0.017 0.000 0.638 221 A CB -1.158 17.804 19.000 -0.064 0.000 0.831 221 A HN 1.903 nan 8.150 nan 0.000 0.450 222 A N -0.694 122.180 122.820 0.089 0.000 1.902 222 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 222 A C 1.861 179.635 177.584 0.318 0.000 1.181 222 A CA 2.017 54.178 52.037 0.206 0.000 0.623 222 A CB -0.559 18.597 19.000 0.260 0.000 0.818 222 A HN 0.554 nan 8.150 nan 0.000 0.443 223 E N -0.327 120.035 120.200 0.270 0.000 2.085 223 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 223 E C 2.027 178.666 176.600 0.066 0.000 0.994 223 E CA 1.516 57.993 56.400 0.129 0.000 0.801 223 E CB -0.172 29.518 29.700 -0.018 0.000 0.743 223 E HN 0.612 nan 8.360 nan 0.000 0.453 224 E N 0.037 120.254 120.200 0.029 0.000 2.072 224 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 224 E C 1.875 178.427 176.600 -0.079 0.000 0.985 224 E CA 1.206 57.596 56.400 -0.018 0.000 0.801 224 E CB -0.377 29.320 29.700 -0.004 0.000 0.750 224 E HN 0.251 nan 8.360 nan 0.000 0.452 225 A N -0.220 122.558 122.820 -0.070 0.000 1.877 225 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 225 A C 2.180 179.343 177.584 -0.702 0.000 1.186 225 A CA 1.398 53.301 52.037 -0.223 0.000 0.620 225 A CB -0.910 18.067 19.000 -0.038 0.000 0.822 225 A HN 0.399 nan 8.150 nan 0.000 0.443 226 F N 0.379 120.007 119.950 -0.537 0.000 2.293 226 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 226 F C 2.040 177.495 175.800 -0.575 0.000 1.086 226 F CA 1.568 59.221 58.000 -0.578 0.000 1.375 226 F CB 0.021 39.036 39.000 0.025 0.000 1.045 226 F HN 0.106 nan 8.300 nan 0.000 0.516 227 K N -0.296 119.908 120.400 -0.328 0.000 2.288 227 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 227 K C 1.967 178.321 176.600 -0.410 0.000 1.048 227 K CA 0.847 56.959 56.287 -0.291 0.000 0.956 227 K CB -0.064 32.363 32.500 -0.122 0.000 0.746 227 K HN 0.419 nan 8.250 nan 0.000 0.461 228 Q N 0.069 119.534 119.800 -0.559 0.000 1.993 228 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 228 Q C 1.887 177.505 176.000 -0.637 0.000 0.984 228 Q CA 1.916 57.388 55.803 -0.551 0.000 0.837 228 Q CB -0.265 28.155 28.738 -0.529 0.000 0.902 228 Q HN 0.318 nan 8.270 nan 0.000 0.423 229 F N 0.675 120.274 119.950 -0.586 0.000 2.063 229 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 229 F C 2.281 177.778 175.800 -0.505 0.000 1.109 229 F CA 0.629 58.279 58.000 -0.584 0.000 1.212 229 F CB -0.526 38.055 39.000 -0.699 0.000 0.973 229 F HN 0.056 nan 8.300 nan 0.000 0.480 230 I N 0.358 120.625 120.570 -0.506 0.000 2.118 230 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 230 I C 2.627 178.651 176.117 -0.155 0.000 1.070 230 I CA 1.937 63.051 61.300 -0.311 0.000 1.327 230 I CB -0.604 37.211 38.000 -0.307 0.000 1.034 230 I HN 0.269 nan 8.210 nan 0.000 0.405 231 E N 1.351 121.426 120.200 -0.208 0.000 2.118 231 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 231 E C 2.283 178.759 176.600 -0.206 0.000 0.992 231 E CA 1.394 57.706 56.400 -0.145 0.000 0.804 231 E CB -0.033 29.611 29.700 -0.092 0.000 0.741 231 E HN 0.487 nan 8.360 nan 0.000 0.458 232 I N -0.191 120.137 120.570 -0.404 0.000 2.163 232 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 232 I C 2.238 178.279 176.117 -0.127 0.000 1.081 232 I CA 1.186 62.262 61.300 -0.372 0.000 1.353 232 I CB -0.459 37.246 38.000 -0.490 0.000 1.054 232 I HN 0.465 nan 8.210 nan 0.000 0.407 233 G N 0.189 108.947 108.800 -0.070 0.000 2.412 233 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 233 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 233 G C 0.241 175.124 174.900 -0.028 0.000 1.038 233 G CA 0.760 45.860 45.100 -0.001 0.000 0.628 233 G HN 0.479 nan 8.290 nan 0.000 0.531 234 D N -0.438 119.941 120.400 -0.035 0.000 2.757 234 D HA 0.570 5.210 4.640 -0.000 0.000 0.249 234 D C -1.107 175.175 176.300 -0.030 0.000 1.168 234 D CA -1.984 51.995 54.000 -0.034 0.000 0.870 234 D CB 1.785 42.577 40.800 -0.012 0.000 1.411 234 D HN -0.026 nan 8.370 nan 0.000 0.525 235 P HA -0.147 nan 4.420 nan 0.000 0.216 235 P C 0.907 178.207 177.300 -0.000 0.000 1.150 235 P CA 0.939 64.023 63.100 -0.027 0.000 0.843 235 P CB 0.270 31.953 31.700 -0.029 0.000 0.787 236 N N -0.648 118.055 118.700 0.005 0.000 2.272 236 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 236 N C 1.675 177.209 175.510 0.039 0.000 1.014 236 N CA 0.902 53.964 53.050 0.019 0.000 0.870 236 N CB -0.477 38.020 38.487 0.015 0.000 0.975 236 N HN 0.239 nan 8.380 nan 0.000 0.433 237 R N 0.517 121.044 120.500 0.045 0.000 2.310 237 R HA 0.119 4.458 4.340 -0.000 0.000 0.202 237 R C 1.602 177.981 176.300 0.132 0.000 0.933 237 R CA -0.115 56.034 56.100 0.082 0.000 1.054 237 R CB 0.243 30.583 30.300 0.068 0.000 0.985 237 R HN -0.023 nan 8.270 nan 0.000 0.489 238 V N 0.922 120.899 119.914 0.104 0.000 2.219 238 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 238 V C 2.341 178.596 176.094 0.268 0.000 1.053 238 V CA 2.253 64.652 62.300 0.165 0.000 1.009 238 V CB -0.568 31.311 31.823 0.092 0.000 0.636 238 V HN 0.341 nan 8.190 nan 0.000 0.445 239 Q N 0.374 120.284 119.800 0.183 0.000 2.077 239 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 239 Q C 2.013 178.154 176.000 0.236 0.000 0.989 239 Q CA 2.447 58.368 55.803 0.197 0.000 0.853 239 Q CB -0.341 28.461 28.738 0.106 0.000 0.907 239 Q HN 0.683 nan 8.270 nan 0.000 0.418 240 N N -0.399 118.415 118.700 0.191 0.000 2.007 240 N HA -0.205 4.534 4.740 -0.000 0.000 0.197 240 N C 1.071 176.700 175.510 0.199 0.000 1.050 240 N CA 1.622 54.769 53.050 0.161 0.000 0.856 240 N CB -1.038 37.533 38.487 0.139 0.000 1.050 240 N HN 0.475 nan 8.380 nan 0.000 0.423 241 W N 0.796 122.143 121.300 0.078 0.000 2.305 241 W HA -0.233 4.427 4.660 -0.000 0.000 0.308 241 W C 2.197 178.761 176.519 0.075 0.000 1.226 241 W CA 1.386 58.770 57.345 0.065 0.000 1.253 241 W CB -0.657 28.847 29.460 0.074 0.000 1.146 241 W HN 0.078 nan 8.180 nan 0.000 0.507 242 F N 2.042 122.196 119.950 0.340 0.000 2.014 242 F HA -0.327 4.200 4.527 -0.000 0.000 0.295 242 F C 2.320 178.112 175.800 -0.014 0.000 1.145 242 F CA 2.648 60.759 58.000 0.186 0.000 1.178 242 F CB -1.055 38.059 39.000 0.190 0.000 0.972 242 F HN -0.171 nan 8.300 nan 0.000 0.476 243 N N 0.510 119.310 118.700 0.168 0.000 2.061 243 N HA -0.243 4.497 4.740 -0.000 0.000 0.193 243 N C 1.523 176.945 175.510 -0.147 0.000 1.030 243 N CA 1.808 54.867 53.050 0.014 0.000 0.856 243 N CB -1.089 37.440 38.487 0.070 0.000 1.023 243 N HN 0.452 nan 8.380 nan 0.000 0.424 244 D N 0.662 120.971 120.400 -0.152 0.000 2.075 244 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 244 D C 1.897 177.988 176.300 -0.347 0.000 0.985 244 D CA 1.335 55.209 54.000 -0.209 0.000 0.834 244 D CB -0.088 40.605 40.800 -0.179 0.000 0.987 244 D HN 0.013 nan 8.370 nan 0.000 0.452 245 K N -0.360 119.698 120.400 -0.570 0.000 2.009 245 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 245 K C 1.860 178.113 176.600 -0.578 0.000 1.049 245 K CA 1.535 57.378 56.287 -0.739 0.000 0.929 245 K CB -0.475 31.111 32.500 -1.525 0.000 0.714 245 K HN 0.141 nan 8.250 nan 0.000 0.440 246 V N -1.017 118.506 119.914 -0.652 0.000 2.423 246 V HA -0.089 4.031 4.120 -0.000 0.000 0.233 246 V C 2.142 177.995 176.094 -0.400 0.000 1.067 246 V CA 1.052 63.029 62.300 -0.538 0.000 1.073 246 V CB -0.414 30.938 31.823 -0.785 0.000 0.715 246 V HN 0.101 nan 8.190 nan 0.000 0.485 247 V N 2.693 122.323 119.914 -0.475 0.000 2.223 247 V HA -0.358 3.762 4.120 -0.000 0.000 0.253 247 V C 2.301 178.290 176.094 -0.175 0.000 1.061 247 V CA 3.007 65.156 62.300 -0.251 0.000 1.035 247 V CB -1.146 30.589 31.823 -0.147 0.000 0.653 247 V HN 0.921 nan 8.190 nan 0.000 0.454 248 N N -0.524 118.076 118.700 -0.167 0.000 2.409 248 N HA -0.098 4.642 4.740 -0.000 0.000 0.174 248 N C 1.613 177.043 175.510 -0.133 0.000 1.037 248 N CA 1.035 54.011 53.050 -0.123 0.000 0.898 248 N CB -0.350 38.081 38.487 -0.093 0.000 1.010 248 N HN 0.604 nan 8.380 nan 0.000 0.445 249 Q N 0.218 119.911 119.800 -0.178 0.000 2.403 249 Q HA 0.182 4.522 4.340 -0.000 0.000 0.203 249 Q C -0.524 175.386 176.000 -0.150 0.000 0.932 249 Q CA -0.013 55.692 55.803 -0.164 0.000 0.945 249 Q CB -0.007 28.613 28.738 -0.198 0.000 1.045 249 Q HN 0.205 nan 8.270 nan 0.000 0.511 250 K N 0.509 120.819 120.400 -0.151 0.000 3.069 250 K HA -0.174 4.146 4.320 -0.000 0.000 0.267 250 K C -0.942 175.595 176.600 -0.105 0.000 1.082 250 K CA 0.377 56.600 56.287 -0.108 0.000 0.782 250 K CB -1.189 31.269 32.500 -0.071 0.000 1.230 250 K HN 0.285 nan 8.250 nan 0.000 0.488 251 N N 1.598 120.202 118.700 -0.160 0.000 2.529 251 N HA 0.111 4.851 4.740 -0.000 0.000 0.278 251 N C -0.044 175.394 175.510 -0.120 0.000 1.146 251 N CA -0.198 52.765 53.050 -0.145 0.000 0.980 251 N CB 0.746 39.112 38.487 -0.202 0.000 1.124 251 N HN 0.059 nan 8.380 nan 0.000 0.458 252 R N 1.484 121.930 120.500 -0.089 0.000 2.438 252 R HA 0.160 4.499 4.340 -0.000 0.000 0.287 252 R C -0.173 176.073 176.300 -0.089 0.000 1.077 252 R CA -0.756 55.279 56.100 -0.108 0.000 1.034 252 R CB 0.567 30.811 30.300 -0.093 0.000 0.993 252 R HN 0.374 nan 8.270 nan 0.000 0.459 253 L N 4.874 126.008 121.223 -0.148 0.000 2.369 253 L HA 0.129 4.469 4.340 -0.000 0.000 0.279 253 L C -0.018 176.885 176.870 0.054 0.000 1.108 253 L CA 0.373 55.195 54.840 -0.030 0.000 0.852 253 L CB 0.501 42.457 42.059 -0.172 0.000 1.169 253 L HN 0.421 nan 8.230 nan 0.000 0.452 254 M N 5.422 125.102 119.600 0.132 0.000 2.219 254 M HA 0.306 4.786 4.480 -0.000 0.000 0.353 254 M C 1.262 177.730 176.300 0.281 0.000 1.304 254 M CA 0.513 55.895 55.300 0.136 0.000 1.115 254 M CB -0.132 32.510 32.600 0.069 0.000 1.664 254 M HN 0.868 nan 8.290 nan 0.000 0.459 255 G N 2.734 111.682 108.800 0.247 0.000 2.184 255 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 255 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 255 G C -0.458 174.513 174.900 0.119 0.000 0.995 255 G CA -0.645 44.633 45.100 0.298 0.000 0.651 255 G HN 0.527 nan 8.290 nan 0.000 0.511 256 F N 1.244 121.140 119.950 -0.090 0.000 2.482 256 F HA 0.637 5.164 4.527 -0.000 0.000 0.331 256 F C 0.811 176.535 175.800 -0.127 0.000 1.115 256 F CA 0.337 58.224 58.000 -0.190 0.000 0.955 256 F CB 2.069 40.881 39.000 -0.314 0.000 1.136 256 F HN 1.056 nan 8.300 nan 0.000 0.452 257 G N 2.268 111.083 108.800 0.025 0.000 2.663 257 G HA2 0.137 4.097 3.960 -0.000 0.000 0.686 257 G HA3 0.137 4.097 3.960 -0.000 0.000 0.686 257 G C -1.916 173.095 174.900 0.184 0.000 1.246 257 G CA -0.833 44.323 45.100 0.092 0.000 0.795 257 G HN 1.080 nan 8.290 nan 0.000 0.627 258 H N -0.403 118.723 119.070 0.093 0.000 3.014 258 H HA 0.675 5.231 4.556 -0.000 0.000 0.337 258 H C 1.094 176.479 175.328 0.096 0.000 1.320 258 H CA -0.250 55.870 56.048 0.119 0.000 1.128 258 H CB 1.327 31.216 29.762 0.213 0.000 1.862 258 H HN 0.568 nan 8.280 nan 0.000 0.536 259 R N 1.905 122.412 120.500 0.012 0.000 2.200 259 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 259 R C -0.137 176.254 176.300 0.151 0.000 1.033 259 R CA 1.498 57.625 56.100 0.045 0.000 1.000 259 R CB 0.295 30.552 30.300 -0.071 0.000 0.906 259 R HN 0.438 nan 8.270 nan 0.000 0.462 260 V N -0.627 119.509 119.914 0.370 0.000 3.013 260 V HA 0.121 4.241 4.120 -0.000 0.000 0.238 260 V C 0.283 176.419 176.094 0.070 0.000 1.161 260 V CA 0.074 62.457 62.300 0.139 0.000 1.170 260 V CB 0.010 31.813 31.823 -0.035 0.000 0.917 260 V HN 0.072 nan 8.190 nan 0.000 0.478 261 Y N 1.438 121.825 120.300 0.144 0.000 2.393 261 Y HA 0.241 4.791 4.550 -0.000 0.000 0.338 261 Y C 1.279 177.224 175.900 0.075 0.000 1.029 261 Y CA -0.281 57.792 58.100 -0.046 0.000 1.239 261 Y CB 0.822 39.102 38.460 -0.300 0.000 1.170 261 Y HN -0.067 nan 8.280 nan 0.000 0.515 262 K N 1.565 122.111 120.400 0.244 0.000 2.358 262 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 262 K C 0.365 177.087 176.600 0.203 0.000 1.030 262 K CA 0.132 56.558 56.287 0.231 0.000 1.097 262 K CB 0.811 33.415 32.500 0.172 0.000 0.862 262 K HN 0.596 nan 8.250 nan 0.000 0.534 263 T N -1.743 112.805 114.554 -0.009 0.000 2.742 263 T HA 0.327 4.677 4.350 -0.000 0.000 0.282 263 T C -1.192 173.180 174.700 -0.547 0.000 1.025 263 T CA -0.643 61.149 62.100 -0.514 0.000 1.020 263 T CB 0.628 69.316 68.868 -0.300 0.000 1.317 263 T HN 0.041 nan 8.240 nan 0.000 0.538 264 Y N 2.479 122.293 120.300 -0.809 0.000 2.632 264 Y HA 0.171 4.721 4.550 -0.000 0.000 0.329 264 Y C 0.833 176.455 175.900 -0.463 0.000 1.174 264 Y CA 0.124 57.957 58.100 -0.444 0.000 1.469 264 Y CB 0.363 38.619 38.460 -0.340 0.000 1.242 264 Y HN 0.587 nan 8.280 nan 0.000 0.540 265 D N 8.833 128.976 120.400 -0.428 0.000 2.450 265 D HA -0.018 4.622 4.640 -0.000 0.000 0.247 265 D C -1.676 174.410 176.300 -0.357 0.000 1.162 265 D CA -1.929 51.617 54.000 -0.758 0.000 0.879 265 D CB 1.343 41.800 40.800 -0.572 0.000 1.163 265 D HN 0.326 nan 8.370 nan 0.000 0.472 266 P HA -0.160 nan 4.420 nan 0.000 0.221 266 P C 1.047 178.269 177.300 -0.130 0.000 1.145 266 P CA 0.984 63.966 63.100 -0.196 0.000 0.795 266 P CB 0.064 31.663 31.700 -0.168 0.000 0.775 267 R N -0.506 119.921 120.500 -0.122 0.000 2.189 267 R HA 0.247 4.587 4.340 -0.000 0.000 0.203 267 R C 2.099 178.432 176.300 0.056 0.000 1.012 267 R CA 0.890 56.929 56.100 -0.102 0.000 1.015 267 R CB -1.233 28.999 30.300 -0.114 0.000 0.938 267 R HN -0.053 nan 8.270 nan 0.000 0.472 268 A N 2.453 125.358 122.820 0.142 0.000 1.908 268 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 268 A C 2.094 179.866 177.584 0.314 0.000 1.181 268 A CA 1.535 53.751 52.037 0.299 0.000 0.627 268 A CB -0.391 18.693 19.000 0.140 0.000 0.818 268 A HN 0.325 nan 8.150 nan 0.000 0.445 269 K N -0.474 120.074 120.400 0.247 0.000 2.001 269 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 269 K C 1.863 178.437 176.600 -0.043 0.000 1.050 269 K CA 1.946 58.260 56.287 0.045 0.000 0.934 269 K CB -0.483 31.965 32.500 -0.087 0.000 0.718 269 K HN 0.574 nan 8.250 nan 0.000 0.443 270 I N 0.015 120.527 120.570 -0.096 0.000 2.286 270 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 270 I C 2.161 178.189 176.117 -0.148 0.000 1.115 270 I CA 1.300 62.499 61.300 -0.169 0.000 1.392 270 I CB -0.378 37.459 38.000 -0.271 0.000 1.065 270 I HN 0.114 nan 8.210 nan 0.000 0.418 271 F N 1.364 121.277 119.950 -0.061 0.000 2.102 271 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 271 F C 2.679 178.451 175.800 -0.047 0.000 1.105 271 F CA 1.473 59.445 58.000 -0.047 0.000 1.239 271 F CB -0.210 38.790 39.000 -0.001 0.000 0.991 271 F HN -0.112 nan 8.300 nan 0.000 0.474 272 K N 0.495 120.913 120.400 0.030 0.000 2.020 272 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 272 K C 1.995 178.607 176.600 0.019 0.000 1.050 272 K CA 1.658 57.862 56.287 -0.138 0.000 0.929 272 K CB -0.120 32.162 32.500 -0.364 0.000 0.714 272 K HN 0.185 nan 8.250 nan 0.000 0.443 273 K N 0.674 121.055 120.400 -0.032 0.000 2.044 273 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 273 K C 2.187 178.764 176.600 -0.038 0.000 1.049 273 K CA 1.460 57.719 56.287 -0.046 0.000 0.927 273 K CB -0.410 32.045 32.500 -0.075 0.000 0.713 273 K HN 0.151 nan 8.250 nan 0.000 0.443 274 L N 0.902 122.116 121.223 -0.015 0.000 2.079 274 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 274 L C 2.744 179.619 176.870 0.009 0.000 1.081 274 L CA 1.113 55.955 54.840 0.003 0.000 0.752 274 L CB -0.799 41.281 42.059 0.035 0.000 0.896 274 L HN 0.216 nan 8.230 nan 0.000 0.433 275 A N 0.231 123.077 122.820 0.043 0.000 1.873 275 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 275 A C 2.154 179.600 177.584 -0.230 0.000 1.193 275 A CA 1.735 53.762 52.037 -0.018 0.000 0.629 275 A CB -0.837 18.265 19.000 0.170 0.000 0.826 275 A HN 0.267 nan 8.150 nan 0.000 0.447 276 L N -0.229 120.808 121.223 -0.310 0.000 2.151 276 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 276 L C 2.556 179.311 176.870 -0.193 0.000 1.084 276 L CA 2.376 57.022 54.840 -0.324 0.000 0.764 276 L CB -1.394 40.554 42.059 -0.184 0.000 0.891 276 L HN 0.413 nan 8.230 nan 0.000 0.435 277 T N -1.527 112.953 114.554 -0.124 0.000 3.055 277 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 277 T C 1.663 176.322 174.700 -0.068 0.000 1.111 277 T CA 0.756 62.809 62.100 -0.079 0.000 1.118 277 T CB 0.095 68.932 68.868 -0.052 0.000 0.909 277 T HN 0.238 nan 8.240 nan 0.000 0.501 278 L N -0.121 121.053 121.223 -0.081 0.000 2.803 278 L HA 0.434 4.774 4.340 -0.000 0.000 0.246 278 L C 1.639 178.471 176.870 -0.064 0.000 1.100 278 L CA 0.119 54.927 54.840 -0.053 0.000 0.919 278 L CB 0.066 42.118 42.059 -0.012 0.000 1.285 278 L HN 0.198 nan 8.230 nan 0.000 0.522 279 I N -2.731 117.767 120.570 -0.119 0.000 3.680 279 I HA 0.091 4.261 4.170 -0.000 0.000 0.306 279 I C 1.407 177.468 176.117 -0.094 0.000 1.260 279 I CA 0.504 61.738 61.300 -0.110 0.000 1.201 279 I CB -0.013 37.851 38.000 -0.226 0.000 1.009 279 I HN 0.118 nan 8.210 nan 0.000 0.467 280 E N 1.254 121.405 120.200 -0.082 0.000 2.251 280 E HA 0.076 4.425 4.350 -0.000 0.000 0.194 280 E C 1.921 178.495 176.600 -0.044 0.000 0.964 280 E CA 0.376 56.739 56.400 -0.063 0.000 0.868 280 E CB -0.039 29.625 29.700 -0.061 0.000 0.828 280 E HN 0.516 nan 8.360 nan 0.000 0.481 281 R N 0.671 121.145 120.500 -0.043 0.000 2.127 281 R HA 0.097 4.436 4.340 -0.000 0.000 0.217 281 R C 0.502 176.783 176.300 -0.032 0.000 1.074 281 R CA 0.195 56.273 56.100 -0.038 0.000 0.991 281 R CB -0.172 30.103 30.300 -0.042 0.000 0.895 281 R HN 0.037 nan 8.270 nan 0.000 0.450 282 N N 0.486 119.173 118.700 -0.023 0.000 2.500 282 N HA 0.143 4.883 4.740 -0.000 0.000 0.236 282 N C 0.470 175.993 175.510 0.021 0.000 1.022 282 N CA -0.233 52.817 53.050 0.001 0.000 0.935 282 N CB 1.377 39.879 38.487 0.025 0.000 1.147 282 N HN 0.047 nan 8.380 nan 0.000 0.512 283 A N 2.811 125.638 122.820 0.012 0.000 1.969 283 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 283 A C 1.474 179.064 177.584 0.010 0.000 1.169 283 A CA 1.270 53.309 52.037 0.003 0.000 0.635 283 A CB -0.047 18.948 19.000 -0.008 0.000 0.810 283 A HN 0.675 nan 8.150 nan 0.000 0.445 284 D N -0.046 120.397 120.400 0.071 0.000 2.213 284 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 284 D C 2.106 178.551 176.300 0.240 0.000 0.961 284 D CA 1.150 55.209 54.000 0.099 0.000 0.853 284 D CB -0.312 40.659 40.800 0.285 0.000 0.967 284 D HN 0.424 nan 8.370 nan 0.000 0.496 285 A N 1.219 124.275 122.820 0.395 0.000 2.015 285 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 285 A C 2.170 179.914 177.584 0.266 0.000 1.163 285 A CA 1.016 53.343 52.037 0.484 0.000 0.646 285 A CB -0.425 18.812 19.000 0.394 0.000 0.806 285 A HN 0.074 nan 8.150 nan 0.000 0.448 286 R N -0.524 120.044 120.500 0.114 0.000 2.073 286 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 286 R C 2.415 178.752 176.300 0.062 0.000 1.120 286 R CA 1.234 57.375 56.100 0.069 0.000 0.967 286 R CB -0.280 30.022 30.300 0.002 0.000 0.862 286 R HN 0.503 nan 8.270 nan 0.000 0.436 287 R N -0.429 120.021 120.500 -0.085 0.000 2.096 287 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 287 R C 1.766 177.949 176.300 -0.196 0.000 1.127 287 R CA 1.780 57.764 56.100 -0.194 0.000 0.968 287 R CB -0.310 29.779 30.300 -0.352 0.000 0.861 287 R HN 0.389 nan 8.270 nan 0.000 0.440 288 Y N -1.019 119.253 120.300 -0.047 0.000 2.242 288 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 288 Y C 2.112 177.847 175.900 -0.275 0.000 1.137 288 Y CA 0.775 58.753 58.100 -0.203 0.000 1.181 288 Y CB -0.275 38.081 38.460 -0.172 0.000 0.989 288 Y HN 0.082 nan 8.280 nan 0.000 0.527 289 F N 1.499 121.423 119.950 -0.044 0.000 2.095 289 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 289 F C 2.036 177.786 175.800 -0.084 0.000 1.104 289 F CA 1.877 59.846 58.000 -0.051 0.000 1.232 289 F CB -0.240 38.785 39.000 0.041 0.000 0.987 289 F HN 0.028 nan 8.300 nan 0.000 0.475 290 E N 0.225 120.478 120.200 0.088 0.000 2.153 290 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 290 E C 2.242 178.772 176.600 -0.116 0.000 0.988 290 E CA 1.510 57.907 56.400 -0.005 0.000 0.811 290 E CB -0.229 29.494 29.700 0.038 0.000 0.746 290 E HN 0.501 nan 8.360 nan 0.000 0.466 291 I N 1.136 121.599 120.570 -0.179 0.000 2.202 291 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 291 I C 2.526 178.433 176.117 -0.350 0.000 1.091 291 I CA 0.893 62.067 61.300 -0.210 0.000 1.368 291 I CB -0.289 37.605 38.000 -0.178 0.000 1.058 291 I HN 0.076 nan 8.210 nan 0.000 0.410 292 A N 0.136 122.501 122.820 -0.758 0.000 1.859 292 A HA -0.345 3.975 4.320 -0.000 0.000 0.217 292 A C 2.243 179.724 177.584 -0.172 0.000 1.198 292 A CA 2.201 53.656 52.037 -0.971 0.000 0.629 292 A CB -0.866 17.367 19.000 -1.279 0.000 0.830 292 A HN 0.380 nan 8.150 nan 0.000 0.446 293 Q N -0.122 119.556 119.800 -0.202 0.000 2.096 293 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 293 Q C 2.003 178.020 176.000 0.028 0.000 0.993 293 Q CA 2.405 58.171 55.803 -0.061 0.000 0.862 293 Q CB -0.300 28.312 28.738 -0.210 0.000 0.915 293 Q HN 0.739 nan 8.270 nan 0.000 0.416 294 K N -0.860 119.535 120.400 -0.008 0.000 2.097 294 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 294 K C 1.871 178.486 176.600 0.024 0.000 1.050 294 K CA 0.876 57.166 56.287 0.005 0.000 0.938 294 K CB -0.157 32.339 32.500 -0.006 0.000 0.718 294 K HN 0.133 nan 8.250 nan 0.000 0.442 295 L N 1.931 123.224 121.223 0.116 0.000 2.056 295 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 295 L C 2.286 179.310 176.870 0.256 0.000 1.078 295 L CA 1.691 56.674 54.840 0.238 0.000 0.749 295 L CB -0.516 41.806 42.059 0.439 0.000 0.901 295 L HN 0.188 nan 8.230 nan 0.000 0.433 296 E N -0.576 119.858 120.200 0.391 0.000 2.038 296 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 296 E C 2.099 178.838 176.600 0.230 0.000 1.000 296 E CA 1.681 58.286 56.400 0.342 0.000 0.803 296 E CB -0.169 29.757 29.700 0.376 0.000 0.750 296 E HN 0.568 nan 8.360 nan 0.000 0.448 297 E N 0.197 120.471 120.200 0.123 0.000 2.049 297 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 297 E C 2.303 178.863 176.600 -0.067 0.000 1.007 297 E CA 1.732 58.157 56.400 0.042 0.000 0.809 297 E CB -0.137 29.565 29.700 0.003 0.000 0.749 297 E HN 0.339 nan 8.360 nan 0.000 0.450 298 L N -0.168 120.908 121.223 -0.245 0.000 2.042 298 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 298 L C 2.656 179.292 176.870 -0.389 0.000 1.076 298 L CA 1.303 55.809 54.840 -0.557 0.000 0.749 298 L CB -1.262 39.970 42.059 -1.378 0.000 0.893 298 L HN 0.317 nan 8.230 nan 0.000 0.432 299 G N 1.167 109.825 108.800 -0.237 0.000 2.545 299 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 299 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 299 G C 1.587 176.584 174.900 0.163 0.000 1.218 299 G CA 1.027 46.053 45.100 -0.122 0.000 0.787 299 G HN 0.299 nan 8.290 nan 0.000 0.571 300 I N 0.891 121.628 120.570 0.279 0.000 2.248 300 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 300 I C 2.718 178.883 176.117 0.079 0.000 1.107 300 I CA 1.536 62.965 61.300 0.214 0.000 1.373 300 I CB -0.162 37.984 38.000 0.244 0.000 1.055 300 I HN 0.203 nan 8.210 nan 0.000 0.418 301 K N 0.136 120.546 120.400 0.017 0.000 2.217 301 K HA -0.180 4.139 4.320 -0.000 0.000 0.202 301 K C 1.989 178.538 176.600 -0.085 0.000 1.051 301 K CA 0.938 57.209 56.287 -0.027 0.000 0.952 301 K CB -0.146 32.326 32.500 -0.046 0.000 0.736 301 K HN 0.243 nan 8.250 nan 0.000 0.453 302 Q N -0.706 119.003 119.800 -0.151 0.000 2.384 302 Q HA 0.120 4.460 4.340 -0.000 0.000 0.207 302 Q C 0.437 176.060 176.000 -0.628 0.000 0.904 302 Q CA 0.684 56.261 55.803 -0.377 0.000 0.933 302 Q CB 0.474 28.952 28.738 -0.435 0.000 1.077 302 Q HN 0.267 nan 8.270 nan 0.000 0.522 303 F N -2.473 117.455 119.950 -0.037 0.000 2.925 303 F HA 0.151 4.678 4.527 -0.000 0.000 0.359 303 F C 1.927 177.638 175.800 -0.149 0.000 1.038 303 F CA 0.279 58.243 58.000 -0.060 0.000 1.130 303 F CB 0.073 39.053 39.000 -0.033 0.000 1.093 303 F HN 0.043 nan 8.300 nan 0.000 0.561 304 S N -0.231 115.427 115.700 -0.070 0.000 2.400 304 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 304 S C 1.713 176.268 174.600 -0.074 0.000 1.025 304 S CA 1.748 59.756 58.200 -0.320 0.000 0.993 304 S CB -0.794 62.352 63.200 -0.090 0.000 0.808 304 S HN 0.221 nan 8.310 nan 0.000 0.478 305 S N 1.216 116.924 115.700 0.012 0.000 2.603 305 S HA 0.196 4.666 4.470 -0.000 0.000 0.229 305 S C 1.105 175.746 174.600 0.069 0.000 0.972 305 S CA 0.305 58.537 58.200 0.054 0.000 0.935 305 S CB -0.116 63.101 63.200 0.028 0.000 0.769 305 S HN 0.557 nan 8.310 nan 0.000 0.536 306 K N 0.089 120.535 120.400 0.077 0.000 2.533 306 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 306 K C 0.669 177.342 176.600 0.122 0.000 1.096 306 K CA 0.162 56.508 56.287 0.099 0.000 1.056 306 K CB 1.032 33.596 32.500 0.107 0.000 0.890 306 K HN 0.293 nan 8.250 nan 0.000 0.552 307 G N 2.188 111.074 108.800 0.143 0.000 2.198 307 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 307 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 307 G C -0.042 174.982 174.900 0.206 0.000 1.042 307 G CA -0.042 45.221 45.100 0.272 0.000 0.791 307 G HN 0.300 nan 8.290 nan 0.000 0.502 308 I N 0.688 121.241 120.570 -0.028 0.000 2.347 308 I HA 0.449 4.619 4.170 -0.000 0.000 0.283 308 I C 0.162 176.157 176.117 -0.203 0.000 1.058 308 I CA -0.875 60.425 61.300 0.001 0.000 1.202 308 I CB 0.393 38.429 38.000 0.059 0.000 1.386 308 I HN 0.097 nan 8.210 nan 0.000 0.475 309 Y N 6.232 126.497 120.300 -0.058 0.000 2.631 309 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 309 Y C -2.193 173.081 175.900 -1.043 0.000 1.118 309 Y CA -2.772 55.078 58.100 -0.416 0.000 1.206 309 Y CB 0.575 38.830 38.460 -0.342 0.000 1.337 309 Y HN 0.333 nan 8.280 nan 0.000 0.515 310 P HA 0.002 nan 4.420 nan 0.000 0.266 310 P C -1.100 175.780 177.300 -0.700 0.000 1.195 310 P CA 0.105 62.364 63.100 -1.401 0.000 0.768 310 P CB 0.371 31.358 31.700 -1.189 0.000 0.838 311 N N -0.032 118.455 118.700 -0.355 0.000 2.671 311 N HA 0.213 4.953 4.740 -0.000 0.000 0.303 311 N C 0.833 176.356 175.510 0.022 0.000 1.277 311 N CA -0.537 52.463 53.050 -0.083 0.000 0.933 311 N CB -0.501 38.046 38.487 0.100 0.000 1.190 311 N HN 0.181 nan 8.380 nan 0.000 0.600 312 T N -1.907 112.716 114.554 0.115 0.000 3.072 312 T HA -0.001 4.349 4.350 -0.000 0.000 0.266 312 T C -0.126 174.634 174.700 0.099 0.000 1.127 312 T CA 0.907 63.105 62.100 0.163 0.000 1.107 312 T CB -0.646 68.340 68.868 0.196 0.000 0.910 312 T HN 0.489 nan 8.240 nan 0.000 0.513 313 D N -0.185 120.295 120.400 0.133 0.000 2.349 313 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 313 D C 1.117 177.481 176.300 0.107 0.000 1.063 313 D CA -0.017 54.042 54.000 0.100 0.000 0.847 313 D CB -0.119 40.756 40.800 0.124 0.000 0.933 313 D HN 0.458 nan 8.370 nan 0.000 0.513 314 F N -0.189 119.734 119.950 -0.046 0.000 2.416 314 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 314 F C 1.106 176.773 175.800 -0.221 0.000 1.099 314 F CA 0.942 58.892 58.000 -0.083 0.000 1.427 314 F CB 0.216 39.119 39.000 -0.162 0.000 1.079 314 F HN -0.139 nan 8.300 nan 0.000 0.536 315 Y N -1.468 118.891 120.300 0.098 0.000 2.453 315 Y HA 0.072 4.622 4.550 -0.000 0.000 0.247 315 Y C 2.428 178.108 175.900 -0.366 0.000 1.124 315 Y CA 0.360 58.446 58.100 -0.024 0.000 1.243 315 Y CB -0.067 38.474 38.460 0.135 0.000 1.213 315 Y HN 0.035 nan 8.280 nan 0.000 0.523 316 S N -0.648 114.663 115.700 -0.648 0.000 2.387 316 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 316 S C 2.262 176.191 174.600 -1.118 0.000 1.026 316 S CA 1.118 58.495 58.200 -1.372 0.000 0.972 316 S CB -0.940 61.387 63.200 -1.456 0.000 0.814 316 S HN 0.415 nan 8.310 nan 0.000 0.477 317 G N 2.226 110.659 108.800 -0.612 0.000 2.446 317 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 317 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 317 G C 1.378 176.006 174.900 -0.454 0.000 1.168 317 G CA 1.137 45.836 45.100 -0.669 0.000 0.771 317 G HN 0.560 nan 8.290 nan 0.000 0.551 318 I N 0.447 121.045 120.570 0.046 0.000 2.208 318 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 318 I C 2.841 179.035 176.117 0.129 0.000 1.097 318 I CA 0.687 62.154 61.300 0.278 0.000 1.363 318 I CB -0.343 37.895 38.000 0.397 0.000 1.051 318 I HN 0.058 nan 8.210 nan 0.000 0.413 319 V N 0.655 120.529 119.914 -0.067 0.000 2.233 319 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 319 V C 2.261 178.360 176.094 0.008 0.000 1.050 319 V CA 2.220 64.487 62.300 -0.055 0.000 1.010 319 V CB -0.953 30.812 31.823 -0.097 0.000 0.637 319 V HN 0.306 nan 8.190 nan 0.000 0.444 320 F N -1.064 118.822 119.950 -0.107 0.000 2.095 320 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 320 F C 2.490 178.343 175.800 0.089 0.000 1.104 320 F CA 2.187 60.143 58.000 -0.075 0.000 1.232 320 F CB -0.632 38.049 39.000 -0.532 0.000 0.987 320 F HN 0.161 nan 8.300 nan 0.000 0.475 321 Y N 1.257 121.590 120.300 0.054 0.000 2.097 321 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 321 Y C 2.411 178.402 175.900 0.153 0.000 1.152 321 Y CA 1.293 59.477 58.100 0.140 0.000 1.136 321 Y CB -0.824 37.666 38.460 0.050 0.000 0.975 321 Y HN -0.019 nan 8.280 nan 0.000 0.498 322 A N 0.150 123.081 122.820 0.185 0.000 2.076 322 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 322 A C 2.231 179.791 177.584 -0.039 0.000 1.160 322 A CA 1.746 53.815 52.037 0.052 0.000 0.653 322 A CB -1.105 17.972 19.000 0.128 0.000 0.801 322 A HN 0.612 nan 8.150 nan 0.000 0.455 323 L N -2.296 118.954 121.223 0.045 0.000 2.492 323 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 323 L C 1.863 178.564 176.870 -0.281 0.000 1.132 323 L CA 0.761 55.615 54.840 0.024 0.000 0.850 323 L CB 0.063 42.315 42.059 0.322 0.000 0.966 323 L HN 0.628 nan 8.230 nan 0.000 0.454 324 G N -0.932 107.671 108.800 -0.328 0.000 2.541 324 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.201 324 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.201 324 G C 0.196 174.953 174.900 -0.238 0.000 1.026 324 G CA -0.608 44.117 45.100 -0.625 0.000 0.687 324 G HN 0.082 nan 8.290 nan 0.000 0.492 325 F N 4.028 124.057 119.950 0.131 0.000 2.563 325 F HA 0.433 4.960 4.527 -0.000 0.000 0.363 325 F C -0.949 174.869 175.800 0.031 0.000 1.123 325 F CA -1.066 56.934 58.000 -0.000 0.000 1.307 325 F CB 0.460 39.441 39.000 -0.032 0.000 1.115 325 F HN -0.006 nan 8.300 nan 0.000 0.592 326 P HA 0.088 nan 4.420 nan 0.000 0.276 326 P C 0.758 177.847 177.300 -0.352 0.000 1.261 326 P CA -0.377 62.651 63.100 -0.120 0.000 0.800 326 P CB 0.864 32.360 31.700 -0.341 0.000 1.066 327 V N 0.311 119.925 119.914 -0.501 0.000 2.287 327 V HA -0.287 3.832 4.120 -0.000 0.000 0.248 327 V C 2.400 177.967 176.094 -0.878 0.000 1.053 327 V CA 2.494 64.123 62.300 -1.119 0.000 1.027 327 V CB -1.944 29.585 31.823 -0.490 0.000 0.646 327 V HN 0.638 nan 8.190 nan 0.000 0.447 328 Y N -1.398 118.704 120.300 -0.330 0.000 2.465 328 Y HA -0.121 4.428 4.550 -0.000 0.000 0.289 328 Y C 2.072 177.908 175.900 -0.107 0.000 1.150 328 Y CA 1.165 59.164 58.100 -0.169 0.000 1.293 328 Y CB -0.659 37.766 38.460 -0.059 0.000 0.977 328 Y HN 0.155 nan 8.280 nan 0.000 0.556 329 M N -0.739 118.708 119.600 -0.255 0.000 2.502 329 M HA 0.061 4.541 4.480 -0.000 0.000 0.243 329 M C 0.977 177.228 176.300 -0.081 0.000 1.130 329 M CA 0.160 55.388 55.300 -0.119 0.000 1.055 329 M CB -0.831 31.629 32.600 -0.233 0.000 1.457 329 M HN 0.296 nan 8.290 nan 0.000 0.488 330 F N 0.866 120.682 119.950 -0.223 0.000 2.095 330 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 330 F C 2.501 178.174 175.800 -0.211 0.000 1.104 330 F CA 1.272 59.113 58.000 -0.265 0.000 1.232 330 F CB -2.113 36.885 39.000 -0.004 0.000 0.987 330 F HN 0.155 nan 8.300 nan 0.000 0.475 331 T N 0.164 114.758 114.554 0.066 0.000 2.867 331 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 331 T C 2.257 176.975 174.700 0.030 0.000 1.057 331 T CA 1.184 63.291 62.100 0.011 0.000 1.136 331 T CB -0.543 68.313 68.868 -0.020 0.000 0.874 331 T HN 0.270 nan 8.240 nan 0.000 0.466 332 A N 1.110 123.922 122.820 -0.013 0.000 1.930 332 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 332 A C 2.253 179.754 177.584 -0.138 0.000 1.175 332 A CA 0.961 52.982 52.037 -0.027 0.000 0.627 332 A CB -0.703 18.293 19.000 -0.007 0.000 0.815 332 A HN 0.462 nan 8.150 nan 0.000 0.443 333 L N -1.994 119.048 121.223 -0.301 0.000 2.056 333 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 333 L C 2.448 179.158 176.870 -0.267 0.000 1.078 333 L CA 1.557 56.105 54.840 -0.486 0.000 0.749 333 L CB -0.510 40.931 42.059 -1.030 0.000 0.901 333 L HN 0.554 nan 8.230 nan 0.000 0.433 334 F N 0.900 120.654 119.950 -0.325 0.000 2.134 334 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 334 F C 2.448 178.059 175.800 -0.315 0.000 1.097 334 F CA 1.315 59.103 58.000 -0.354 0.000 1.264 334 F CB -0.241 38.443 39.000 -0.526 0.000 1.001 334 F HN -0.001 nan 8.300 nan 0.000 0.479 335 A N 0.736 123.495 122.820 -0.102 0.000 1.917 335 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 335 A C 2.121 179.523 177.584 -0.304 0.000 1.182 335 A CA 1.881 53.808 52.037 -0.183 0.000 0.633 335 A CB -1.376 17.705 19.000 0.135 0.000 0.819 335 A HN 0.537 nan 8.150 nan 0.000 0.448 336 L N 0.613 121.691 121.223 -0.242 0.000 2.043 336 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 336 L C 2.711 179.411 176.870 -0.283 0.000 1.075 336 L CA 2.988 57.681 54.840 -0.245 0.000 0.752 336 L CB -0.640 41.192 42.059 -0.378 0.000 0.891 336 L HN 0.528 nan 8.230 nan 0.000 0.432 337 S N -1.835 113.647 115.700 -0.364 0.000 2.470 337 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 337 S C 2.142 176.487 174.600 -0.425 0.000 1.024 337 S CA 0.133 58.140 58.200 -0.321 0.000 0.931 337 S CB -0.329 62.750 63.200 -0.201 0.000 0.791 337 S HN 0.362 nan 8.310 nan 0.000 0.513 338 R N 1.911 121.901 120.500 -0.851 0.000 2.237 338 R HA 0.101 4.441 4.340 -0.000 0.000 0.219 338 R C 1.837 177.477 176.300 -1.100 0.000 1.080 338 R CA 1.538 56.942 56.100 -1.160 0.000 0.995 338 R CB -1.829 27.376 30.300 -1.826 0.000 0.875 338 R HN 0.546 nan 8.270 nan 0.000 0.462 339 T N 0.989 115.136 114.554 -0.677 0.000 2.759 339 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 339 T C 1.572 176.227 174.700 -0.075 0.000 1.042 339 T CA 1.345 63.345 62.100 -0.166 0.000 1.140 339 T CB -0.267 68.620 68.868 0.032 0.000 0.864 339 T HN 0.183 nan 8.240 nan 0.000 0.455 340 L N 1.541 122.700 121.223 -0.107 0.000 2.017 340 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 340 L C 2.544 179.356 176.870 -0.097 0.000 1.073 340 L CA 2.129 56.917 54.840 -0.085 0.000 0.745 340 L CB -1.217 40.791 42.059 -0.086 0.000 0.894 340 L HN 0.259 nan 8.230 nan 0.000 0.432 341 G N -1.388 107.327 108.800 -0.142 0.000 2.402 341 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 341 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 341 G C 1.230 176.246 174.900 0.194 0.000 1.162 341 G CA 0.631 45.709 45.100 -0.036 0.000 0.777 341 G HN 0.454 nan 8.290 nan 0.000 0.539 342 W N 0.953 122.305 121.300 0.088 0.000 2.335 342 W HA 0.033 4.693 4.660 -0.000 0.000 0.311 342 W C 2.556 179.125 176.519 0.083 0.000 1.213 342 W CA 0.496 57.896 57.345 0.092 0.000 1.274 342 W CB -1.210 28.273 29.460 0.037 0.000 1.148 342 W HN 0.168 nan 8.180 nan 0.000 0.498 343 L N -0.032 121.348 121.223 0.262 0.000 2.093 343 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 343 L C 2.681 179.613 176.870 0.103 0.000 1.085 343 L CA 1.417 56.339 54.840 0.137 0.000 0.755 343 L CB -1.314 40.766 42.059 0.036 0.000 0.904 343 L HN -0.137 nan 8.230 nan 0.000 0.435 344 A N -0.790 122.056 122.820 0.043 0.000 1.877 344 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 344 A C 2.205 179.778 177.584 -0.019 0.000 1.186 344 A CA 1.503 53.512 52.037 -0.047 0.000 0.620 344 A CB -0.819 18.090 19.000 -0.152 0.000 0.822 344 A HN 0.402 nan 8.150 nan 0.000 0.443 345 H N 0.107 119.230 119.070 0.088 0.000 2.353 345 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 345 H C 2.217 177.621 175.328 0.126 0.000 1.090 345 H CA 1.935 58.048 56.048 0.108 0.000 1.327 345 H CB -0.292 29.546 29.762 0.126 0.000 1.383 345 H HN 0.741 nan 8.280 nan 0.000 0.508 346 I N -1.522 119.205 120.570 0.262 0.000 2.500 346 I HA -0.100 4.070 4.170 -0.000 0.000 0.252 346 I C 2.180 178.430 176.117 0.220 0.000 1.142 346 I CA 0.998 62.425 61.300 0.212 0.000 1.451 346 I CB -0.394 37.728 38.000 0.203 0.000 1.093 346 I HN -0.005 nan 8.210 nan 0.000 0.430 347 I N 1.763 122.483 120.570 0.250 0.000 2.226 347 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 347 I C 2.778 178.961 176.117 0.110 0.000 1.100 347 I CA 1.729 63.179 61.300 0.250 0.000 1.374 347 I CB -0.428 37.667 38.000 0.159 0.000 1.057 347 I HN 0.360 nan 8.210 nan 0.000 0.413 348 E N 0.235 120.483 120.200 0.081 0.000 2.110 348 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 348 E C 2.199 178.839 176.600 0.067 0.000 0.988 348 E CA 1.379 57.809 56.400 0.050 0.000 0.804 348 E CB -0.081 29.640 29.700 0.035 0.000 0.745 348 E HN 0.501 nan 8.360 nan 0.000 0.458 349 Y N 0.222 120.513 120.300 -0.016 0.000 2.184 349 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 349 Y C 2.092 177.899 175.900 -0.155 0.000 1.129 349 Y CA 1.358 59.429 58.100 -0.047 0.000 1.144 349 Y CB -0.028 38.413 38.460 -0.033 0.000 0.995 349 Y HN -0.104 nan 8.280 nan 0.000 0.513 350 V N -0.143 119.641 119.914 -0.216 0.000 2.427 350 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 350 V C 2.045 177.955 176.094 -0.306 0.000 1.051 350 V CA 2.118 64.079 62.300 -0.565 0.000 1.048 350 V CB -0.490 30.654 31.823 -1.133 0.000 0.666 350 V HN 0.273 nan 8.190 nan 0.000 0.456 351 E N 0.117 120.229 120.200 -0.148 0.000 2.051 351 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 351 E C 2.056 178.613 176.600 -0.071 0.000 0.979 351 E CA 1.249 57.609 56.400 -0.066 0.000 0.803 351 E CB 0.091 29.782 29.700 -0.015 0.000 0.761 351 E HN 0.681 nan 8.360 nan 0.000 0.451 352 E N -1.238 118.908 120.200 -0.089 0.000 2.514 352 E HA 0.065 4.415 4.350 -0.000 0.000 0.215 352 E C 0.062 176.588 176.600 -0.124 0.000 0.946 352 E CA 0.122 56.473 56.400 -0.083 0.000 1.038 352 E CB 0.729 30.399 29.700 -0.050 0.000 1.069 352 E HN 0.198 nan 8.360 nan 0.000 0.503 353 Q N -0.261 119.402 119.800 -0.229 0.000 2.063 353 Q HA 0.142 4.482 4.340 -0.000 0.000 0.258 353 Q C -0.370 175.320 176.000 -0.517 0.000 0.855 353 Q CA -0.496 55.130 55.803 -0.294 0.000 1.057 353 Q CB -0.198 28.404 28.738 -0.226 0.000 1.267 353 Q HN 0.030 nan 8.270 nan 0.000 0.419 354 H N 2.460 121.191 119.070 -0.566 0.000 3.237 354 H HA 0.138 4.693 4.556 -0.000 0.000 0.270 354 H C -0.890 174.250 175.328 -0.313 0.000 0.900 354 H CA 1.004 56.732 56.048 -0.534 0.000 1.415 354 H CB 0.175 29.759 29.762 -0.297 0.000 1.484 354 H HN 0.261 nan 8.280 nan 0.000 0.540 355 R N 4.139 124.510 120.500 -0.214 0.000 2.604 355 R HA 0.235 4.575 4.340 -0.000 0.000 0.281 355 R C -1.069 175.270 176.300 0.065 0.000 1.020 355 R CA -1.337 54.670 56.100 -0.156 0.000 0.899 355 R CB 2.011 32.283 30.300 -0.047 0.000 1.205 355 R HN 0.403 nan 8.270 nan 0.000 0.450 356 L N 3.885 125.065 121.223 -0.071 0.000 2.410 356 L HA 0.264 4.603 4.340 -0.000 0.000 0.273 356 L C -0.637 176.262 176.870 0.048 0.000 1.144 356 L CA 0.066 54.917 54.840 0.020 0.000 0.863 356 L CB 0.375 42.410 42.059 -0.040 0.000 1.140 356 L HN 0.449 nan 8.230 nan 0.000 0.463 357 I N 6.152 126.756 120.570 0.057 0.000 2.496 357 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 357 I C 0.450 176.575 176.117 0.013 0.000 1.080 357 I CA 0.578 61.895 61.300 0.028 0.000 1.404 357 I CB 0.289 38.286 38.000 -0.005 0.000 1.403 357 I HN 0.663 nan 8.210 nan 0.000 0.539 358 R N 5.764 126.271 120.500 0.010 0.000 2.797 358 R HA 0.379 4.719 4.340 -0.000 0.000 0.230 358 R C -2.843 173.461 176.300 0.006 0.000 1.591 358 R CA -1.105 54.999 56.100 0.006 0.000 1.501 358 R CB -0.504 29.799 30.300 0.004 0.000 1.524 358 R HN 0.378 nan 8.270 nan 0.000 0.711 359 P HA 0.301 nan 4.420 nan 0.000 0.274 359 P C -0.689 176.616 177.300 0.008 0.000 1.260 359 P CA -0.470 62.633 63.100 0.005 0.000 0.793 359 P CB 1.005 32.706 31.700 0.001 0.000 1.048 360 R N -0.949 119.558 120.500 0.011 0.000 2.856 360 R HA 0.804 5.144 4.340 -0.000 0.000 0.258 360 R C -0.668 175.644 176.300 0.019 0.000 1.066 360 R CA -0.966 55.144 56.100 0.016 0.000 1.045 360 R CB 1.659 31.971 30.300 0.019 0.000 1.178 360 R HN 0.613 nan 8.270 nan 0.000 0.499 361 A N 1.204 124.041 122.820 0.029 0.000 2.386 361 A HA 0.523 4.843 4.320 -0.000 0.000 0.311 361 A C -1.475 176.139 177.584 0.050 0.000 1.068 361 A CA -0.668 51.389 52.037 0.034 0.000 0.743 361 A CB 1.377 20.402 19.000 0.040 0.000 1.258 361 A HN 0.507 nan 8.150 nan 0.000 0.429 362 L N 1.977 123.224 121.223 0.040 0.000 2.276 362 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 362 L C -0.661 176.248 176.870 0.066 0.000 1.061 362 L CA -0.299 54.572 54.840 0.052 0.000 0.807 362 L CB 0.710 42.782 42.059 0.022 0.000 1.177 362 L HN 0.660 nan 8.230 nan 0.000 0.429 363 Y N 5.619 125.923 120.300 0.006 0.000 2.335 363 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 363 Y C -0.461 175.443 175.900 0.007 0.000 1.094 363 Y CA -0.273 57.832 58.100 0.007 0.000 1.253 363 Y CB 0.943 39.409 38.460 0.011 0.000 1.203 363 Y HN 0.483 nan 8.280 nan 0.000 0.508 364 V N 3.245 122.696 119.914 -0.772 0.000 2.962 364 V HA 1.036 5.156 4.120 -0.000 0.000 0.313 364 V C 0.067 175.761 176.094 -0.666 0.000 1.099 364 V CA -0.379 61.623 62.300 -0.495 0.000 0.971 364 V CB 1.022 32.688 31.823 -0.260 0.000 1.028 364 V HN 1.419 nan 8.190 nan 0.000 0.430 365 G N 2.922 111.548 108.800 -0.289 0.000 2.566 365 G HA2 0.055 4.015 3.960 -0.000 0.000 0.599 365 G HA3 0.055 4.015 3.960 -0.000 0.000 0.599 365 G C -3.116 171.802 174.900 0.029 0.000 1.292 365 G CA -0.438 44.572 45.100 -0.150 0.000 0.922 365 G HN 0.969 nan 8.290 nan 0.000 0.514 366 P HA 0.287 nan 4.420 nan 0.000 0.264 366 P C 0.605 178.072 177.300 0.277 0.000 1.193 366 P CA 0.216 63.402 63.100 0.144 0.000 0.763 366 P CB 0.458 32.204 31.700 0.077 0.000 0.810 367 E N 1.169 121.519 120.200 0.251 0.000 2.371 367 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 367 E C -0.140 176.554 176.600 0.157 0.000 1.012 367 E CA 0.621 57.133 56.400 0.187 0.000 0.860 367 E CB 0.002 29.773 29.700 0.118 0.000 0.811 367 E HN 0.490 nan 8.360 nan 0.000 0.502 368 Y N 0.962 121.293 120.300 0.052 0.000 2.457 368 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 368 Y C -1.431 174.497 175.900 0.046 0.000 0.994 368 Y CA -0.935 57.185 58.100 0.034 0.000 1.031 368 Y CB 1.808 40.281 38.460 0.022 0.000 1.246 368 Y HN -0.272 nan 8.280 nan 0.000 0.449 369 Q N 4.273 123.421 119.800 -1.087 0.000 2.315 369 Q HA 0.286 4.626 4.340 -0.000 0.000 0.273 369 Q C -1.387 174.075 176.000 -0.895 0.000 1.053 369 Q CA -0.987 54.371 55.803 -0.743 0.000 0.817 369 Q CB 1.779 30.335 28.738 -0.303 0.000 1.326 369 Q HN 0.793 nan 8.270 nan 0.000 0.423 370 E N 2.679 122.598 120.200 -0.469 0.000 2.415 370 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 370 E C -1.140 175.421 176.600 -0.065 0.000 0.995 370 E CA -0.148 56.174 56.400 -0.130 0.000 0.915 370 E CB 0.517 30.224 29.700 0.011 0.000 0.951 370 E HN 0.520 nan 8.360 nan 0.000 0.449 371 Y N 3.804 124.072 120.300 -0.054 0.000 2.359 371 Y HA 0.269 4.819 4.550 -0.000 0.000 0.334 371 Y C -0.507 175.384 175.900 -0.016 0.000 1.058 371 Y CA -0.361 57.717 58.100 -0.037 0.000 1.244 371 Y CB 0.767 39.220 38.460 -0.010 0.000 1.187 371 Y HN 0.397 nan 8.280 nan 0.000 0.510 372 V N 0.000 119.593 119.914 -0.535 0.000 2.409 372 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 372 V CA 0.000 62.141 62.300 -0.265 0.000 1.235 372 V CB 0.000 31.706 31.823 -0.195 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556