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_B 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 YVGPEY 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 0.000 176.089 176.094 -0.008 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 4 V N 3.722 123.630 119.914 -0.011 0.000 2.625 4 V HA 0.033 4.157 4.120 0.006 0.000 0.305 4 V C 1.224 177.311 176.094 -0.012 0.000 1.055 4 V CA 1.066 63.359 62.300 -0.012 0.000 1.209 4 V CB 1.259 33.073 31.823 -0.016 0.000 0.877 4 V HN 1.134 nan 8.190 nan 0.000 0.489 5 S N 5.554 121.246 115.700 -0.012 0.000 3.036 5 S HA 0.294 4.768 4.470 0.006 0.000 0.301 5 S C -0.008 174.581 174.600 -0.017 0.000 1.205 5 S CA -0.866 57.326 58.200 -0.013 0.000 0.999 5 S CB -0.352 62.841 63.200 -0.012 0.000 1.337 5 S HN 0.692 nan 8.310 nan 0.000 0.515 6 K N 2.130 122.520 120.400 -0.018 0.000 2.453 6 K HA 0.238 4.562 4.320 0.006 0.000 0.280 6 K C 1.401 177.987 176.600 -0.024 0.000 1.045 6 K CA 0.704 56.978 56.287 -0.021 0.000 1.059 6 K CB -0.127 32.361 32.500 -0.020 0.000 0.901 6 K HN 0.944 nan 8.250 nan 0.000 0.475 7 G N 3.127 111.910 108.800 -0.027 0.000 2.200 7 G HA2 -0.329 3.634 3.960 0.006 0.000 0.268 7 G HA3 -0.329 3.634 3.960 0.006 0.000 0.268 7 G C 0.560 175.438 174.900 -0.036 0.000 0.986 7 G CA 0.383 45.463 45.100 -0.033 0.000 0.677 7 G HN 0.746 nan 8.290 nan 0.000 0.532 8 L N -2.072 119.132 121.223 -0.031 0.000 4.291 8 L HA -0.260 4.084 4.340 0.006 0.000 0.413 8 L C 1.875 178.727 176.870 -0.030 0.000 1.162 8 L CA 1.536 56.357 54.840 -0.031 0.000 0.961 8 L CB -1.932 40.104 42.059 -0.038 0.000 2.095 8 L HN 0.606 nan 8.230 nan 0.000 0.838 9 E N 0.595 120.778 120.200 -0.028 0.000 2.051 9 E HA -0.122 4.232 4.350 0.006 0.000 0.192 9 E C 1.130 177.719 176.600 -0.019 0.000 0.991 9 E CA 1.425 57.809 56.400 -0.026 0.000 0.799 9 E CB 0.025 29.710 29.700 -0.026 0.000 0.748 9 E HN 0.537 nan 8.360 nan 0.000 0.449 10 N N 0.542 119.233 118.700 -0.015 0.000 2.455 10 N HA 0.085 4.829 4.740 0.006 0.000 0.258 10 N C -1.145 174.360 175.510 -0.008 0.000 1.158 10 N CA 0.158 53.203 53.050 -0.009 0.000 0.893 10 N CB 1.257 39.740 38.487 -0.007 0.000 1.173 10 N HN -0.112 nan 8.380 nan 0.000 0.503 11 V N 1.457 121.364 119.914 -0.011 0.000 2.531 11 V HA 0.439 4.563 4.120 0.006 0.000 0.301 11 V C 0.171 176.261 176.094 -0.008 0.000 1.034 11 V CA -0.747 61.547 62.300 -0.010 0.000 0.865 11 V CB 2.470 34.284 31.823 -0.015 0.000 0.995 11 V HN 0.051 nan 8.190 nan 0.000 0.424 12 I N 5.241 125.812 120.570 0.001 0.000 2.312 12 I HA 0.326 4.500 4.170 0.006 0.000 0.291 12 I C 1.030 177.152 176.117 0.008 0.000 1.031 12 I CA 0.030 61.335 61.300 0.008 0.000 1.293 12 I CB 1.529 39.541 38.000 0.020 0.000 1.403 12 I HN 0.657 nan 8.210 nan 0.000 0.484 13 I N 6.840 127.409 120.570 -0.002 0.000 2.876 13 I HA -0.019 4.154 4.170 0.006 0.000 0.264 13 I C 0.577 176.716 176.117 0.036 0.000 1.204 13 I CA 0.690 61.983 61.300 -0.013 0.000 1.485 13 I CB 0.001 37.959 38.000 -0.070 0.000 1.103 13 I HN 0.638 nan 8.210 nan 0.000 0.446 14 K N -0.463 119.974 120.400 0.062 0.000 2.660 14 K HA 0.406 4.729 4.320 0.006 0.000 0.285 14 K C -1.010 175.654 176.600 0.106 0.000 0.997 14 K CA -0.935 55.426 56.287 0.124 0.000 0.861 14 K CB 1.282 33.892 32.500 0.183 0.000 1.469 14 K HN -0.171 nan 8.250 nan 0.000 0.395 15 V N -1.761 118.218 119.914 0.109 0.000 2.743 15 V HA 0.784 4.908 4.120 0.006 0.000 0.301 15 V C -0.451 175.711 176.094 0.114 0.000 1.057 15 V CA -0.178 62.177 62.300 0.090 0.000 1.006 15 V CB 1.466 33.326 31.823 0.061 0.000 1.024 15 V HN 0.863 nan 8.190 nan 0.000 0.473 16 T N 1.563 116.181 114.554 0.107 0.000 2.933 16 T HA 0.427 4.780 4.350 0.006 0.000 0.305 16 T C 0.170 174.913 174.700 0.073 0.000 1.092 16 T CA -0.562 61.601 62.100 0.105 0.000 1.008 16 T CB 1.620 70.585 68.868 0.163 0.000 1.102 16 T HN 0.839 nan 8.240 nan 0.000 0.469 17 N N 2.893 121.618 118.700 0.042 0.000 2.236 17 N HA 0.187 4.930 4.740 0.006 0.000 0.196 17 N C 1.607 177.143 175.510 0.042 0.000 1.114 17 N CA 0.114 53.185 53.050 0.034 0.000 0.859 17 N CB 0.397 38.895 38.487 0.019 0.000 0.982 17 N HN 0.532 nan 8.380 nan 0.000 0.493 18 L N 0.126 121.360 121.223 0.018 0.000 1.993 18 L HA 0.014 4.358 4.340 0.006 0.000 0.206 18 L C 0.425 177.360 176.870 0.109 0.000 1.074 18 L CA 1.057 55.894 54.840 -0.005 0.000 0.746 18 L CB -0.386 41.557 42.059 -0.193 0.000 0.896 18 L HN -0.048 nan 8.230 nan 0.000 0.435 19 T N -0.557 114.096 114.554 0.164 0.000 2.876 19 T HA 0.469 4.823 4.350 0.006 0.000 0.289 19 T C -1.377 173.495 174.700 0.287 0.000 1.014 19 T CA -0.278 61.989 62.100 0.278 0.000 0.986 19 T CB 2.320 71.348 68.868 0.266 0.000 1.021 19 T HN -0.057 nan 8.240 nan 0.000 0.458 20 F N 3.439 123.469 119.950 0.133 0.000 2.539 20 F HA 0.763 5.293 4.527 0.005 0.000 0.318 20 F C -1.752 174.098 175.800 0.084 0.000 1.135 20 F CA -1.476 56.572 58.000 0.080 0.000 0.915 20 F CB 0.783 39.821 39.000 0.064 0.000 1.176 20 F HN 0.439 nan 8.300 nan 0.000 0.440 21 I N 5.318 125.385 120.570 -0.837 0.000 2.465 21 I HA 0.290 4.464 4.170 0.006 0.000 0.291 21 I C -1.196 174.415 176.117 -0.844 0.000 1.014 21 I CA -0.590 60.346 61.300 -0.607 0.000 1.093 21 I CB 1.839 39.633 38.000 -0.343 0.000 1.267 21 I HN 0.444 nan 8.210 nan 0.000 0.431 22 D N 4.911 125.010 120.400 -0.501 0.000 2.472 22 D HA 0.267 4.911 4.640 0.006 0.000 0.234 22 D C 0.979 177.276 176.300 -0.004 0.000 1.088 22 D CA -0.402 53.455 54.000 -0.238 0.000 0.882 22 D CB 1.662 42.418 40.800 -0.073 0.000 1.037 22 D HN 0.715 nan 8.370 nan 0.000 0.520 23 G N 2.720 111.511 108.800 -0.015 0.000 2.598 23 G HA2 -0.152 3.811 3.960 0.006 0.000 0.215 23 G HA3 -0.152 3.811 3.960 0.006 0.000 0.215 23 G C 1.179 176.163 174.900 0.140 0.000 1.131 23 G CA 0.281 45.439 45.100 0.097 0.000 0.785 23 G HN 0.465 nan 8.290 nan 0.000 0.539 24 E N -0.238 120.014 120.200 0.087 0.000 2.051 24 E HA 0.024 4.378 4.350 0.006 0.000 0.189 24 E C 2.299 178.939 176.600 0.066 0.000 0.979 24 E CA 0.779 57.226 56.400 0.079 0.000 0.803 24 E CB 0.081 29.822 29.700 0.068 0.000 0.761 24 E HN 0.188 nan 8.360 nan 0.000 0.451 25 K N -0.588 119.850 120.400 0.063 0.000 2.098 25 K HA 0.060 4.384 4.320 0.006 0.000 0.203 25 K C 0.573 177.182 176.600 0.015 0.000 1.051 25 K CA 0.966 57.276 56.287 0.039 0.000 0.957 25 K CB 0.555 33.086 32.500 0.052 0.000 0.738 25 K HN 0.213 nan 8.250 nan 0.000 0.447 26 G N 0.645 109.481 108.800 0.059 0.000 2.356 26 G HA2 -0.138 3.825 3.960 0.006 0.000 0.233 26 G HA3 -0.138 3.825 3.960 0.006 0.000 0.233 26 G C -0.464 174.417 174.900 -0.031 0.000 1.105 26 G CA -0.208 44.882 45.100 -0.016 0.000 0.861 26 G HN 0.111 nan 8.290 nan 0.000 0.493 27 I N 0.386 120.991 120.570 0.058 0.000 2.433 27 I HA 0.573 4.747 4.170 0.006 0.000 0.292 27 I C -0.214 175.927 176.117 0.039 0.000 1.001 27 I CA -1.001 60.317 61.300 0.030 0.000 1.119 27 I CB 1.735 39.767 38.000 0.054 0.000 1.289 27 I HN 0.225 nan 8.210 nan 0.000 0.438 28 L N 8.206 129.446 121.223 0.028 0.000 2.325 28 L HA 0.584 4.928 4.340 0.006 0.000 0.281 28 L C -0.871 175.992 176.870 -0.012 0.000 1.004 28 L CA -0.122 54.740 54.840 0.036 0.000 0.823 28 L CB 1.212 43.318 42.059 0.078 0.000 1.236 28 L HN 0.536 nan 8.230 nan 0.000 0.415 29 R N 4.449 124.993 120.500 0.074 0.000 2.750 29 R HA 0.475 4.818 4.340 0.006 0.000 0.281 29 R C -1.579 174.884 176.300 0.272 0.000 0.972 29 R CA -0.621 55.556 56.100 0.129 0.000 0.912 29 R CB 2.100 32.551 30.300 0.251 0.000 1.187 29 R HN 0.627 nan 8.270 nan 0.000 0.464 30 Y N 1.908 122.324 120.300 0.194 0.000 2.388 30 Y HA 0.254 4.808 4.550 0.006 0.000 0.328 30 Y C 0.379 176.397 175.900 0.197 0.000 0.963 30 Y CA -1.071 57.135 58.100 0.177 0.000 1.240 30 Y CB 1.323 39.884 38.460 0.168 0.000 1.118 30 Y HN 0.501 nan 8.280 nan 0.000 0.484 31 R N 2.004 122.673 120.500 0.282 0.000 3.758 31 R HA -0.256 4.088 4.340 0.006 0.000 0.299 31 R C 0.970 177.288 176.300 0.029 0.000 1.182 31 R CA 0.941 57.143 56.100 0.170 0.000 0.809 31 R CB -2.040 28.397 30.300 0.228 0.000 1.249 31 R HN 1.206 nan 8.270 nan 0.000 0.497 32 G N -1.251 107.554 108.800 0.009 0.000 2.254 32 G HA2 -0.355 3.608 3.960 0.006 0.000 0.225 32 G HA3 -0.355 3.608 3.960 0.006 0.000 0.225 32 G C 0.045 174.803 174.900 -0.236 0.000 1.003 32 G CA 0.195 45.189 45.100 -0.176 0.000 0.622 32 G HN 0.343 nan 8.290 nan 0.000 0.507 33 Y N 2.644 123.008 120.300 0.106 0.000 2.402 33 Y HA 0.388 4.943 4.550 0.007 0.000 0.333 33 Y C 1.048 176.984 175.900 0.060 0.000 1.076 33 Y CA -0.739 57.411 58.100 0.083 0.000 1.299 33 Y CB 0.473 38.993 38.460 0.099 0.000 1.197 33 Y HN 0.088 nan 8.280 nan 0.000 0.517 34 N N 3.820 122.619 118.700 0.165 0.000 2.441 34 N HA -0.017 4.726 4.740 0.006 0.000 0.251 34 N C 1.263 176.789 175.510 0.028 0.000 1.242 34 N CA 0.198 53.295 53.050 0.078 0.000 0.898 34 N CB 0.903 39.429 38.487 0.066 0.000 1.100 34 N HN 0.713 nan 8.380 nan 0.000 0.443 35 I N -0.037 120.476 120.570 -0.096 0.000 2.208 35 I HA -0.268 3.906 4.170 0.006 0.000 0.245 35 I C 1.759 177.831 176.117 -0.075 0.000 1.097 35 I CA 1.314 62.514 61.300 -0.167 0.000 1.363 35 I CB -0.438 37.412 38.000 -0.249 0.000 1.051 35 I HN 0.477 nan 8.210 nan 0.000 0.413 36 E N 1.599 121.766 120.200 -0.056 0.000 2.130 36 E HA -0.252 4.102 4.350 0.006 0.000 0.196 36 E C 1.507 178.109 176.600 0.003 0.000 0.998 36 E CA 1.733 58.104 56.400 -0.048 0.000 0.806 36 E CB -0.594 29.081 29.700 -0.043 0.000 0.738 36 E HN 0.612 nan 8.360 nan 0.000 0.459 37 D N 1.259 121.719 120.400 0.098 0.000 2.117 37 D HA -0.080 4.563 4.640 0.006 0.000 0.198 37 D C 2.259 178.695 176.300 0.227 0.000 0.982 37 D CA 0.677 54.832 54.000 0.258 0.000 0.828 37 D CB -0.201 40.755 40.800 0.260 0.000 0.967 37 D HN 0.166 nan 8.370 nan 0.000 0.464 38 L N 0.914 122.205 121.223 0.112 0.000 2.017 38 L HA -0.138 4.205 4.340 0.006 0.000 0.208 38 L C 2.732 179.629 176.870 0.044 0.000 1.073 38 L CA 1.186 56.075 54.840 0.082 0.000 0.745 38 L CB -0.771 41.334 42.059 0.078 0.000 0.894 38 L HN 0.052 nan 8.230 nan 0.000 0.432 39 V N -2.431 117.474 119.914 -0.016 0.000 2.548 39 V HA -0.118 4.006 4.120 0.006 0.000 0.249 39 V C 2.089 178.113 176.094 -0.116 0.000 1.055 39 V CA 1.674 63.937 62.300 -0.062 0.000 1.065 39 V CB -0.640 31.118 31.823 -0.109 0.000 0.681 39 V HN 0.367 nan 8.190 nan 0.000 0.462 40 N N -0.088 118.496 118.700 -0.193 0.000 2.270 40 N HA -0.022 4.722 4.740 0.006 0.000 0.181 40 N C 1.502 176.660 175.510 -0.585 0.000 1.016 40 N CA 2.125 54.907 53.050 -0.446 0.000 0.870 40 N CB -0.304 37.781 38.487 -0.670 0.000 0.979 40 N HN 0.780 nan 8.380 nan 0.000 0.431 41 Y N -1.230 119.057 120.300 -0.020 0.000 2.467 41 Y HA 0.430 4.983 4.550 0.006 0.000 0.259 41 Y C 1.585 177.473 175.900 -0.020 0.000 1.084 41 Y CA -0.225 57.862 58.100 -0.021 0.000 1.275 41 Y CB 0.223 38.668 38.460 -0.026 0.000 1.208 41 Y HN -0.109 nan 8.280 nan 0.000 0.511 42 G N 0.060 108.931 108.800 0.118 0.000 2.795 42 G HA2 0.564 4.527 3.960 0.006 0.000 0.267 42 G HA3 0.564 4.527 3.960 0.006 0.000 0.267 42 G C -0.600 174.338 174.900 0.063 0.000 1.362 42 G CA -0.235 44.910 45.100 0.075 0.000 1.048 42 G HN 0.103 nan 8.290 nan 0.000 0.547 43 S N -2.608 113.136 115.700 0.074 0.000 2.685 43 S HA 0.349 4.823 4.470 0.006 0.000 0.282 43 S C 0.456 175.147 174.600 0.150 0.000 1.159 43 S CA -0.579 57.687 58.200 0.111 0.000 0.833 43 S CB 1.219 64.481 63.200 0.103 0.000 1.151 43 S HN 0.562 nan 8.310 nan 0.000 0.485 44 Y N 1.495 121.822 120.300 0.046 0.000 2.128 44 Y HA -0.116 4.438 4.550 0.006 0.000 0.284 44 Y C 2.105 177.989 175.900 -0.027 0.000 1.154 44 Y CA 2.410 60.513 58.100 0.005 0.000 1.149 44 Y CB -0.822 37.635 38.460 -0.005 0.000 0.976 44 Y HN 0.855 nan 8.280 nan 0.000 0.505 45 E N 0.208 120.384 120.200 -0.040 0.000 2.049 45 E HA -0.271 4.083 4.350 0.006 0.000 0.198 45 E C 2.259 178.807 176.600 -0.087 0.000 1.007 45 E CA 1.878 58.211 56.400 -0.112 0.000 0.809 45 E CB -0.407 29.301 29.700 0.012 0.000 0.749 45 E HN 0.663 nan 8.360 nan 0.000 0.450 46 E N -0.282 119.900 120.200 -0.030 0.000 2.153 46 E HA -0.174 4.180 4.350 0.006 0.000 0.194 46 E C 1.586 178.189 176.600 0.006 0.000 0.988 46 E CA 1.517 57.907 56.400 -0.015 0.000 0.811 46 E CB 0.045 29.727 29.700 -0.029 0.000 0.746 46 E HN 0.205 nan 8.360 nan 0.000 0.466 47 T N 1.131 115.671 114.554 -0.023 0.000 2.821 47 T HA -0.092 4.261 4.350 0.006 0.000 0.267 47 T C 1.854 176.482 174.700 -0.120 0.000 1.046 47 T CA 1.095 63.189 62.100 -0.011 0.000 1.139 47 T CB -0.122 68.788 68.868 0.069 0.000 0.871 47 T HN 0.194 nan 8.240 nan 0.000 0.454 48 I N -0.137 120.262 120.570 -0.285 0.000 2.179 48 I HA -0.195 3.979 4.170 0.006 0.000 0.242 48 I C 2.221 178.290 176.117 -0.080 0.000 1.088 48 I CA 1.538 62.656 61.300 -0.303 0.000 1.357 48 I CB -0.352 37.394 38.000 -0.424 0.000 1.051 48 I HN 0.234 nan 8.210 nan 0.000 0.409 49 Y N 1.212 121.464 120.300 -0.080 0.000 2.114 49 Y HA -0.322 4.232 4.550 0.006 0.000 0.284 49 Y C 2.416 178.367 175.900 0.085 0.000 1.143 49 Y CA 1.730 59.859 58.100 0.050 0.000 1.135 49 Y CB -0.290 38.144 38.460 -0.043 0.000 0.980 49 Y HN 0.049 nan 8.280 nan 0.000 0.499 50 L N -0.067 121.280 121.223 0.207 0.000 1.978 50 L HA -0.321 4.023 4.340 0.006 0.000 0.218 50 L C 2.191 179.088 176.870 0.044 0.000 1.075 50 L CA 2.157 57.084 54.840 0.145 0.000 0.767 50 L CB -0.962 41.170 42.059 0.122 0.000 0.890 50 L HN 0.295 nan 8.230 nan 0.000 0.434 51 M N -0.961 118.623 119.600 -0.026 0.000 2.065 51 M HA -0.233 4.251 4.480 0.006 0.000 0.259 51 M C 2.401 178.629 176.300 -0.120 0.000 1.071 51 M CA 1.973 57.216 55.300 -0.095 0.000 1.109 51 M CB -1.406 31.092 32.600 -0.170 0.000 1.313 51 M HN 0.315 nan 8.290 nan 0.000 0.408 52 L N -2.054 119.071 121.223 -0.163 0.000 2.017 52 L HA -0.224 4.120 4.340 0.006 0.000 0.208 52 L C 2.101 178.763 176.870 -0.347 0.000 1.073 52 L CA 1.447 56.123 54.840 -0.273 0.000 0.745 52 L CB -0.712 41.130 42.059 -0.361 0.000 0.894 52 L HN 0.253 nan 8.230 nan 0.000 0.432 53 Y N -1.010 119.077 120.300 -0.356 0.000 2.449 53 Y HA 0.246 4.799 4.550 0.006 0.000 0.254 53 Y C 1.819 177.615 175.900 -0.173 0.000 1.140 53 Y CA 0.466 58.351 58.100 -0.358 0.000 1.272 53 Y CB 0.596 38.594 38.460 -0.771 0.000 1.114 53 Y HN 0.264 nan 8.280 nan 0.000 0.525 54 G N 0.533 109.357 108.800 0.040 0.000 2.320 54 G HA2 -0.327 3.636 3.960 0.006 0.000 0.242 54 G HA3 -0.327 3.636 3.960 0.006 0.000 0.242 54 G C 0.270 175.271 174.900 0.168 0.000 1.033 54 G CA 0.524 45.680 45.100 0.092 0.000 0.620 54 G HN 0.433 nan 8.290 nan 0.000 0.517 55 K N 0.071 120.599 120.400 0.214 0.000 2.400 55 K HA 0.836 5.159 4.320 0.006 0.000 0.246 55 K C -0.044 176.723 176.600 0.278 0.000 0.995 55 K CA -1.221 55.215 56.287 0.247 0.000 0.840 55 K CB 1.431 34.053 32.500 0.204 0.000 1.293 55 K HN 0.148 nan 8.250 nan 0.000 0.445 56 L N 2.708 124.007 121.223 0.126 0.000 2.453 56 L HA 0.270 4.614 4.340 0.006 0.000 0.272 56 L C -1.828 174.993 176.870 -0.082 0.000 1.182 56 L CA -1.574 53.253 54.840 -0.022 0.000 0.858 56 L CB 0.288 42.245 42.059 -0.169 0.000 1.120 56 L HN 0.619 nan 8.230 nan 0.000 0.474 57 P HA 0.152 nan 4.420 nan 0.000 0.276 57 P C -0.455 176.607 177.300 -0.398 0.000 1.244 57 P CA -0.544 62.110 63.100 -0.743 0.000 0.801 57 P CB 0.838 31.733 31.700 -1.342 0.000 1.006 58 T N -1.588 112.755 114.554 -0.351 0.000 2.754 58 T HA 0.145 4.499 4.350 0.006 0.000 0.286 58 T C 1.330 175.901 174.700 -0.215 0.000 0.997 58 T CA -0.279 61.695 62.100 -0.210 0.000 0.982 58 T CB 0.525 69.304 68.868 -0.148 0.000 1.027 58 T HN 0.325 nan 8.240 nan 0.000 0.529 59 K N 0.816 121.131 120.400 -0.141 0.000 2.057 59 K HA -0.146 4.178 4.320 0.006 0.000 0.207 59 K C 2.194 178.727 176.600 -0.111 0.000 1.049 59 K CA 1.998 58.218 56.287 -0.111 0.000 0.931 59 K CB -0.371 32.084 32.500 -0.074 0.000 0.714 59 K HN 0.754 nan 8.250 nan 0.000 0.440 60 K N 0.153 120.488 120.400 -0.107 0.000 2.167 60 K HA -0.043 4.281 4.320 0.006 0.000 0.203 60 K C 1.700 178.227 176.600 -0.122 0.000 1.052 60 K CA 1.406 57.638 56.287 -0.091 0.000 0.956 60 K CB 0.021 32.480 32.500 -0.067 0.000 0.735 60 K HN 0.254 nan 8.250 nan 0.000 0.451 61 E N 0.429 120.512 120.200 -0.194 0.000 2.072 61 E HA -0.137 4.217 4.350 0.006 0.000 0.190 61 E C 1.869 178.281 176.600 -0.313 0.000 0.982 61 E CA 1.052 57.282 56.400 -0.282 0.000 0.803 61 E CB -0.066 29.349 29.700 -0.476 0.000 0.755 61 E HN 0.263 nan 8.360 nan 0.000 0.453 62 L N 1.613 122.642 121.223 -0.323 0.000 2.056 62 L HA -0.172 4.172 4.340 0.006 0.000 0.207 62 L C 1.947 178.758 176.870 -0.098 0.000 1.078 62 L CA 1.642 56.349 54.840 -0.221 0.000 0.749 62 L CB -0.574 41.368 42.059 -0.195 0.000 0.901 62 L HN 0.057 nan 8.230 nan 0.000 0.433 63 N N 0.179 118.830 118.700 -0.082 0.000 2.036 63 N HA -0.251 4.492 4.740 0.006 0.000 0.195 63 N C 1.514 177.011 175.510 -0.021 0.000 1.037 63 N CA 2.088 55.117 53.050 -0.036 0.000 0.855 63 N CB -0.386 38.080 38.487 -0.036 0.000 1.033 63 N HN 0.433 nan 8.380 nan 0.000 0.423 64 D N 0.669 121.049 120.400 -0.034 0.000 2.123 64 D HA -0.156 4.488 4.640 0.006 0.000 0.196 64 D C 2.069 178.378 176.300 0.015 0.000 0.992 64 D CA 0.480 54.474 54.000 -0.010 0.000 0.833 64 D CB -0.518 40.273 40.800 -0.015 0.000 0.954 64 D HN 0.342 nan 8.370 nan 0.000 0.455 65 L N 0.695 121.931 121.223 0.022 0.000 1.989 65 L HA -0.241 4.103 4.340 0.006 0.000 0.211 65 L C 2.140 179.034 176.870 0.039 0.000 1.071 65 L CA 1.609 56.485 54.840 0.059 0.000 0.749 65 L CB -0.090 42.027 42.059 0.097 0.000 0.890 65 L HN -0.067 nan 8.230 nan 0.000 0.431 66 K N -0.290 120.131 120.400 0.035 0.000 2.113 66 K HA -0.209 4.114 4.320 0.006 0.000 0.208 66 K C 2.021 178.653 176.600 0.053 0.000 1.047 66 K CA 1.554 57.876 56.287 0.058 0.000 0.928 66 K CB -0.263 32.273 32.500 0.060 0.000 0.716 66 K HN 0.536 nan 8.250 nan 0.000 0.446 67 A N 1.011 123.852 122.820 0.036 0.000 1.929 67 A HA -0.146 4.178 4.320 0.006 0.000 0.216 67 A C 1.850 179.446 177.584 0.020 0.000 1.176 67 A CA 1.401 53.458 52.037 0.033 0.000 0.628 67 A CB -0.180 18.836 19.000 0.026 0.000 0.816 67 A HN 0.077 nan 8.150 nan 0.000 0.444 68 K N 0.140 120.549 120.400 0.016 0.000 2.002 68 K HA -0.001 4.322 4.320 0.006 0.000 0.209 68 K C 1.773 178.348 176.600 -0.041 0.000 1.048 68 K CA 1.263 57.552 56.287 0.002 0.000 0.930 68 K CB -0.570 31.940 32.500 0.018 0.000 0.714 68 K HN 0.457 nan 8.250 nan 0.000 0.438 69 L N 1.073 122.269 121.223 -0.045 0.000 2.013 69 L HA -0.290 4.053 4.340 0.006 0.000 0.212 69 L C 1.859 178.544 176.870 -0.308 0.000 1.073 69 L CA 1.265 56.017 54.840 -0.148 0.000 0.753 69 L CB -0.573 41.481 42.059 -0.008 0.000 0.890 69 L HN 0.310 nan 8.230 nan 0.000 0.432 70 N N -0.054 118.600 118.700 -0.077 0.000 2.223 70 N HA -0.190 4.554 4.740 0.006 0.000 0.185 70 N C 1.705 177.225 175.510 0.018 0.000 1.016 70 N CA 1.165 54.236 53.050 0.035 0.000 0.863 70 N CB -0.121 38.442 38.487 0.126 0.000 0.983 70 N HN 0.419 nan 8.380 nan 0.000 0.429 71 E N 0.191 120.382 120.200 -0.014 0.000 2.358 71 E HA -0.031 4.323 4.350 0.006 0.000 0.195 71 E C 0.638 177.231 176.600 -0.012 0.000 1.010 71 E CA 0.511 56.916 56.400 0.008 0.000 0.856 71 E CB 0.261 29.969 29.700 0.012 0.000 0.795 71 E HN 0.250 nan 8.360 nan 0.000 0.504 72 E N -0.891 119.251 120.200 -0.098 0.000 2.498 72 E HA 0.016 4.370 4.350 0.006 0.000 0.203 72 E C 0.748 177.324 176.600 -0.041 0.000 1.013 72 E CA -0.028 56.331 56.400 -0.069 0.000 0.927 72 E CB 0.160 29.817 29.700 -0.072 0.000 1.012 72 E HN 0.448 nan 8.360 nan 0.000 0.482 73 Y N 1.592 121.951 120.300 0.098 0.000 2.224 73 Y HA -0.108 4.446 4.550 0.006 0.000 0.289 73 Y C 1.276 177.224 175.900 0.079 0.000 1.146 73 Y CA 0.556 58.713 58.100 0.094 0.000 1.182 73 Y CB 0.013 38.517 38.460 0.074 0.000 0.983 73 Y HN -0.003 nan 8.280 nan 0.000 0.524 74 E N 0.479 120.803 120.200 0.207 0.000 2.437 74 E HA 0.147 4.501 4.350 0.006 0.000 0.263 74 E C -0.733 175.931 176.600 0.107 0.000 1.030 74 E CA -0.005 56.476 56.400 0.135 0.000 0.934 74 E CB 0.711 30.469 29.700 0.097 0.000 0.943 74 E HN 0.045 nan 8.360 nan 0.000 0.444 75 V N 0.947 120.912 119.914 0.085 0.000 2.789 75 V HA 0.528 4.652 4.120 0.006 0.000 0.311 75 V C -2.506 173.610 176.094 0.037 0.000 1.073 75 V CA -2.608 59.727 62.300 0.060 0.000 0.921 75 V CB 1.297 33.157 31.823 0.063 0.000 1.009 75 V HN 0.528 nan 8.190 nan 0.000 0.426 76 P HA 0.051 nan 4.420 nan 0.000 0.264 76 P C 0.530 177.837 177.300 0.012 0.000 1.179 76 P CA 0.300 63.406 63.100 0.010 0.000 0.763 76 P CB 0.650 32.346 31.700 -0.006 0.000 0.806 77 Q N 2.637 122.443 119.800 0.009 0.000 2.135 77 Q HA -0.254 4.090 4.340 0.006 0.000 0.204 77 Q C 1.352 177.358 176.000 0.010 0.000 0.981 77 Q CA 2.089 57.897 55.803 0.007 0.000 0.856 77 Q CB -0.457 28.280 28.738 -0.003 0.000 0.902 77 Q HN 0.465 nan 8.270 nan 0.000 0.425 78 E N -0.831 119.372 120.200 0.005 0.000 2.160 78 E HA -0.142 4.212 4.350 0.006 0.000 0.195 78 E C 1.919 178.526 176.600 0.011 0.000 0.991 78 E CA 1.402 57.805 56.400 0.005 0.000 0.810 78 E CB -0.288 29.410 29.700 -0.004 0.000 0.742 78 E HN 0.235 nan 8.360 nan 0.000 0.466 79 V N 0.650 120.568 119.914 0.006 0.000 2.427 79 V HA -0.206 3.917 4.120 0.006 0.000 0.248 79 V C 2.088 178.211 176.094 0.049 0.000 1.051 79 V CA 1.409 63.715 62.300 0.009 0.000 1.048 79 V CB -0.432 31.385 31.823 -0.010 0.000 0.666 79 V HN 0.224 nan 8.190 nan 0.000 0.456 80 L N -0.501 120.762 121.223 0.067 0.000 2.131 80 L HA -0.069 4.275 4.340 0.006 0.000 0.206 80 L C 2.283 179.259 176.870 0.177 0.000 1.087 80 L CA 1.142 56.062 54.840 0.133 0.000 0.767 80 L CB -0.638 41.485 42.059 0.106 0.000 0.917 80 L HN 0.250 nan 8.230 nan 0.000 0.441 81 D N -0.351 120.103 120.400 0.090 0.000 2.123 81 D HA -0.161 4.482 4.640 0.006 0.000 0.196 81 D C 2.188 178.551 176.300 0.106 0.000 0.992 81 D CA 1.663 55.714 54.000 0.086 0.000 0.833 81 D CB -0.211 40.608 40.800 0.031 0.000 0.954 81 D HN 0.220 nan 8.370 nan 0.000 0.455 82 T N 0.648 115.244 114.554 0.070 0.000 2.788 82 T HA -0.074 4.280 4.350 0.006 0.000 0.268 82 T C 2.202 176.927 174.700 0.042 0.000 1.044 82 T CA 0.482 62.608 62.100 0.044 0.000 1.139 82 T CB -0.148 68.732 68.868 0.019 0.000 0.867 82 T HN 0.150 nan 8.240 nan 0.000 0.454 83 I N -0.383 120.220 120.570 0.056 0.000 2.315 83 I HA -0.142 4.032 4.170 0.006 0.000 0.248 83 I C 1.858 177.917 176.117 -0.096 0.000 1.117 83 I CA 1.345 62.634 61.300 -0.017 0.000 1.404 83 I CB -0.166 37.828 38.000 -0.010 0.000 1.071 83 I HN 0.233 nan 8.210 nan 0.000 0.419 84 Y N -0.843 119.451 120.300 -0.011 0.000 2.516 84 Y HA -0.106 4.448 4.550 0.006 0.000 0.291 84 Y C 1.994 177.885 175.900 -0.016 0.000 1.131 84 Y CA 0.454 58.545 58.100 -0.015 0.000 1.281 84 Y CB 0.128 38.580 38.460 -0.015 0.000 1.013 84 Y HN 0.088 nan 8.280 nan 0.000 0.554 85 L N -0.684 120.595 121.223 0.093 0.000 2.179 85 L HA -0.043 4.300 4.340 0.006 0.000 0.208 85 L C 0.839 177.713 176.870 0.007 0.000 1.096 85 L CA 0.994 55.863 54.840 0.047 0.000 0.779 85 L CB -0.673 41.406 42.059 0.034 0.000 0.922 85 L HN 0.056 nan 8.230 nan 0.000 0.443 86 M N 0.893 120.481 119.600 -0.021 0.000 2.226 86 M HA 0.203 4.687 4.480 0.006 0.000 0.324 86 M C -1.950 174.313 176.300 -0.061 0.000 1.112 86 M CA -2.462 52.812 55.300 -0.042 0.000 1.176 86 M CB -0.946 31.621 32.600 -0.056 0.000 1.430 86 M HN -0.111 nan 8.290 nan 0.000 0.462 87 P HA 0.043 nan 4.420 nan 0.000 0.268 87 P C 0.328 177.570 177.300 -0.097 0.000 1.205 87 P CA 0.044 63.106 63.100 -0.063 0.000 0.771 87 P CB 0.670 32.338 31.700 -0.053 0.000 0.858 88 K N 2.646 122.987 120.400 -0.099 0.000 2.097 88 K HA -0.195 4.128 4.320 0.006 0.000 0.206 88 K C 1.084 177.594 176.600 -0.151 0.000 1.049 88 K CA 1.713 57.922 56.287 -0.131 0.000 0.933 88 K CB -0.034 32.410 32.500 -0.093 0.000 0.717 88 K HN 0.304 nan 8.250 nan 0.000 0.442 89 E N 0.776 120.904 120.200 -0.119 0.000 2.409 89 E HA 0.014 4.368 4.350 0.006 0.000 0.198 89 E C 0.328 176.847 176.600 -0.135 0.000 1.024 89 E CA 0.508 56.832 56.400 -0.127 0.000 0.861 89 E CB -0.011 29.640 29.700 -0.082 0.000 0.788 89 E HN 0.375 nan 8.360 nan 0.000 0.521 90 A N 1.595 124.342 122.820 -0.122 0.000 2.483 90 A HA -0.057 4.266 4.320 0.006 0.000 0.238 90 A C 0.392 177.904 177.584 -0.120 0.000 1.070 90 A CA -0.280 51.696 52.037 -0.102 0.000 0.770 90 A CB 0.168 19.117 19.000 -0.085 0.000 1.008 90 A HN 0.145 nan 8.150 nan 0.000 0.497 91 D N 1.505 121.855 120.400 -0.083 0.000 2.525 91 D HA 0.150 4.793 4.640 0.006 0.000 0.235 91 D C 1.358 177.630 176.300 -0.046 0.000 1.137 91 D CA 0.656 54.619 54.000 -0.062 0.000 0.868 91 D CB 0.850 41.630 40.800 -0.034 0.000 1.180 91 D HN 0.534 nan 8.370 nan 0.000 0.465 92 A N 5.095 127.905 122.820 -0.015 0.000 1.902 92 A HA -0.174 4.149 4.320 0.006 0.000 0.217 92 A C 2.151 179.753 177.584 0.029 0.000 1.181 92 A CA 0.845 52.899 52.037 0.028 0.000 0.623 92 A CB -0.243 18.828 19.000 0.120 0.000 0.818 92 A HN 0.703 nan 8.150 nan 0.000 0.443 93 I N 0.180 120.768 120.570 0.029 0.000 2.286 93 I HA -0.170 4.003 4.170 0.006 0.000 0.248 93 I C 2.651 178.779 176.117 0.019 0.000 1.115 93 I CA 1.323 62.644 61.300 0.034 0.000 1.392 93 I CB -2.019 36.000 38.000 0.032 0.000 1.065 93 I HN 0.343 nan 8.210 nan 0.000 0.418 94 G N 1.085 109.886 108.800 0.002 0.000 2.440 94 G HA2 -0.202 3.762 3.960 0.006 0.000 0.218 94 G HA3 -0.202 3.762 3.960 0.006 0.000 0.218 94 G C 1.810 176.705 174.900 -0.008 0.000 1.154 94 G CA 0.454 45.550 45.100 -0.007 0.000 0.767 94 G HN 0.354 nan 8.290 nan 0.000 0.552 95 L N -0.422 120.793 121.223 -0.014 0.000 2.141 95 L HA 0.015 4.358 4.340 0.006 0.000 0.209 95 L C 2.676 179.549 176.870 0.005 0.000 1.094 95 L CA 0.003 54.832 54.840 -0.019 0.000 0.763 95 L CB -0.352 41.683 42.059 -0.041 0.000 0.908 95 L HN 0.118 nan 8.230 nan 0.000 0.437 96 L N 0.099 121.337 121.223 0.026 0.000 2.093 96 L HA -0.187 4.156 4.340 0.006 0.000 0.208 96 L C 2.465 179.362 176.870 0.045 0.000 1.085 96 L CA 1.601 56.471 54.840 0.050 0.000 0.755 96 L CB -0.719 41.384 42.059 0.073 0.000 0.904 96 L HN 0.260 nan 8.230 nan 0.000 0.435 97 E N -0.992 119.226 120.200 0.029 0.000 2.049 97 E HA -0.224 4.130 4.350 0.006 0.000 0.198 97 E C 2.122 178.728 176.600 0.010 0.000 1.007 97 E CA 2.077 58.487 56.400 0.017 0.000 0.809 97 E CB 0.020 29.723 29.700 0.005 0.000 0.749 97 E HN 0.306 nan 8.360 nan 0.000 0.450 98 V N 0.364 120.279 119.914 0.002 0.000 2.287 98 V HA -0.227 3.896 4.120 0.006 0.000 0.248 98 V C 2.386 178.476 176.094 -0.006 0.000 1.053 98 V CA 1.950 64.247 62.300 -0.005 0.000 1.027 98 V CB -1.208 30.610 31.823 -0.009 0.000 0.646 98 V HN 0.483 nan 8.190 nan 0.000 0.447 99 G N 0.543 109.345 108.800 0.003 0.000 2.440 99 G HA2 -0.282 3.682 3.960 0.006 0.000 0.218 99 G HA3 -0.282 3.682 3.960 0.006 0.000 0.218 99 G C 1.775 176.664 174.900 -0.018 0.000 1.154 99 G CA 1.799 46.900 45.100 0.001 0.000 0.767 99 G HN 0.597 nan 8.290 nan 0.000 0.552 100 T N -0.885 113.679 114.554 0.016 0.000 2.896 100 T HA 0.290 4.644 4.350 0.006 0.000 0.263 100 T C 2.580 177.271 174.700 -0.015 0.000 1.050 100 T CA 1.443 63.566 62.100 0.037 0.000 1.140 100 T CB -0.271 68.671 68.868 0.123 0.000 0.877 100 T HN 0.309 nan 8.240 nan 0.000 0.457 101 A N 1.918 124.732 122.820 -0.010 0.000 1.933 101 A HA 0.343 4.666 4.320 0.006 0.000 0.218 101 A C 2.790 180.341 177.584 -0.055 0.000 1.175 101 A CA 1.748 53.775 52.037 -0.017 0.000 0.628 101 A CB -1.360 17.635 19.000 -0.008 0.000 0.814 101 A HN 0.706 nan 8.150 nan 0.000 0.444 102 A N -0.115 122.663 122.820 -0.071 0.000 1.877 102 A HA -0.067 4.256 4.320 0.006 0.000 0.216 102 A C 2.172 179.658 177.584 -0.163 0.000 1.186 102 A CA 1.528 53.514 52.037 -0.086 0.000 0.620 102 A CB -0.695 18.267 19.000 -0.063 0.000 0.822 102 A HN 0.463 nan 8.150 nan 0.000 0.443 103 L N -0.643 120.406 121.223 -0.290 0.000 2.013 103 L HA -0.268 4.076 4.340 0.006 0.000 0.212 103 L C 3.138 179.668 176.870 -0.565 0.000 1.073 103 L CA 1.219 55.703 54.840 -0.594 0.000 0.753 103 L CB -0.660 40.690 42.059 -1.182 0.000 0.890 103 L HN 0.466 nan 8.230 nan 0.000 0.432 104 A N -0.490 122.123 122.820 -0.346 0.000 1.869 104 A HA -0.348 3.975 4.320 0.006 0.000 0.218 104 A C 2.529 180.092 177.584 -0.035 0.000 1.203 104 A CA 2.587 54.593 52.037 -0.052 0.000 0.638 104 A CB -1.153 17.869 19.000 0.036 0.000 0.831 104 A HN 0.445 nan 8.150 nan 0.000 0.450 105 S N -0.939 114.732 115.700 -0.049 0.000 2.419 105 S HA -0.094 4.380 4.470 0.006 0.000 0.235 105 S C 1.716 176.298 174.600 -0.031 0.000 1.019 105 S CA 1.544 59.728 58.200 -0.026 0.000 0.982 105 S CB -0.498 62.684 63.200 -0.030 0.000 0.789 105 S HN 0.465 nan 8.310 nan 0.000 0.490 106 I N 0.592 121.123 120.570 -0.065 0.000 3.427 106 I HA 0.098 4.272 4.170 0.006 0.000 0.288 106 I C 1.123 177.228 176.117 -0.020 0.000 1.249 106 I CA 0.476 61.747 61.300 -0.047 0.000 1.421 106 I CB 0.033 37.989 38.000 -0.075 0.000 1.086 106 I HN 0.185 nan 8.210 nan 0.000 0.448 107 D N 1.848 122.241 120.400 -0.013 0.000 2.413 107 D HA -0.036 4.608 4.640 0.006 0.000 0.237 107 D C 0.755 177.108 176.300 0.089 0.000 1.171 107 D CA -0.006 54.027 54.000 0.055 0.000 0.839 107 D CB -0.091 40.777 40.800 0.113 0.000 0.950 107 D HN -0.061 nan 8.370 nan 0.000 0.499 108 K N 1.067 121.504 120.400 0.062 0.000 2.569 108 K HA -0.126 4.197 4.320 0.006 0.000 0.280 108 K C -0.109 176.540 176.600 0.081 0.000 0.984 108 K CA 0.491 56.819 56.287 0.069 0.000 1.064 108 K CB 0.156 32.682 32.500 0.043 0.000 0.866 108 K HN 0.222 nan 8.250 nan 0.000 0.492 109 N N 1.752 120.505 118.700 0.088 0.000 2.932 109 N HA -0.217 4.527 4.740 0.006 0.000 0.247 109 N C -1.171 174.397 175.510 0.097 0.000 1.101 109 N CA 0.726 53.817 53.050 0.068 0.000 0.672 109 N CB -1.526 36.985 38.487 0.040 0.000 0.985 109 N HN 0.461 nan 8.380 nan 0.000 0.561 110 F N 1.239 121.176 119.950 -0.022 0.000 2.458 110 F HA 0.633 5.164 4.527 0.006 0.000 0.330 110 F C -0.061 175.691 175.800 -0.080 0.000 1.082 110 F CA -0.595 57.362 58.000 -0.071 0.000 0.995 110 F CB 1.313 40.248 39.000 -0.108 0.000 1.170 110 F HN 0.001 nan 8.300 nan 0.000 0.478 111 K N 5.772 125.363 120.400 -1.348 0.000 2.637 111 K HA 0.216 4.539 4.320 0.006 0.000 0.248 111 K C -1.601 174.341 176.600 -1.097 0.000 0.971 111 K CA -0.510 55.234 56.287 -0.905 0.000 0.858 111 K CB 0.824 33.093 32.500 -0.386 0.000 1.170 111 K HN 0.761 nan 8.250 nan 0.000 0.443 112 W N 4.904 125.775 121.300 -0.715 0.000 2.391 112 W HA -0.124 4.540 4.660 0.006 0.000 0.339 112 W C 0.771 177.146 176.519 -0.241 0.000 1.252 112 W CA 1.042 58.208 57.345 -0.299 0.000 1.304 112 W CB 0.394 29.813 29.460 -0.069 0.000 1.179 112 W HN 0.703 nan 8.180 nan 0.000 0.567 113 K N 0.487 120.981 120.400 0.156 0.000 3.529 113 K HA -0.323 4.001 4.320 0.006 0.000 0.313 113 K C 1.015 177.590 176.600 -0.041 0.000 1.316 113 K CA 1.640 57.968 56.287 0.067 0.000 0.988 113 K CB -0.921 31.614 32.500 0.059 0.000 1.252 113 K HN 0.664 nan 8.250 nan 0.000 0.438 114 E N 0.557 120.677 120.200 -0.134 0.000 2.008 114 E HA -0.030 4.324 4.350 0.006 0.000 0.191 114 E C 0.648 177.198 176.600 -0.084 0.000 0.986 114 E CA 0.930 57.255 56.400 -0.124 0.000 0.807 114 E CB 0.051 29.639 29.700 -0.187 0.000 0.766 114 E HN 0.325 nan 8.360 nan 0.000 0.450 115 N N 0.160 118.802 118.700 -0.097 0.000 2.700 115 N HA 0.009 4.752 4.740 0.006 0.000 0.242 115 N C -0.757 174.720 175.510 -0.056 0.000 1.541 115 N CA -0.145 52.871 53.050 -0.057 0.000 0.764 115 N CB 0.582 39.049 38.487 -0.034 0.000 1.319 115 N HN -0.068 nan 8.380 nan 0.000 0.518 116 D N 1.006 121.372 120.400 -0.057 0.000 2.104 116 D HA -0.169 4.475 4.640 0.006 0.000 0.194 116 D C 1.460 177.701 176.300 -0.098 0.000 0.994 116 D CA 1.438 55.407 54.000 -0.051 0.000 0.830 116 D CB 0.359 41.176 40.800 0.029 0.000 0.959 116 D HN 0.485 nan 8.370 nan 0.000 0.452 117 K N 0.536 120.837 120.400 -0.165 0.000 2.032 117 K HA -0.126 4.197 4.320 0.006 0.000 0.209 117 K C 2.034 178.534 176.600 -0.167 0.000 1.048 117 K CA 0.930 57.048 56.287 -0.281 0.000 0.927 117 K CB 0.031 32.156 32.500 -0.626 0.000 0.712 117 K HN 0.097 nan 8.250 nan 0.000 0.441 118 E N 1.195 121.346 120.200 -0.083 0.000 2.058 118 E HA -0.219 4.135 4.350 0.006 0.000 0.194 118 E C 1.945 178.523 176.600 -0.036 0.000 0.997 118 E CA 1.171 57.561 56.400 -0.016 0.000 0.801 118 E CB -0.189 29.520 29.700 0.015 0.000 0.746 118 E HN 0.078 nan 8.360 nan 0.000 0.450 119 K N 1.254 121.628 120.400 -0.043 0.000 2.059 119 K HA -0.164 4.160 4.320 0.006 0.000 0.212 119 K C 1.988 178.512 176.600 -0.126 0.000 1.050 119 K CA 1.818 58.068 56.287 -0.062 0.000 0.927 119 K CB -0.732 31.752 32.500 -0.026 0.000 0.714 119 K HN 0.118 nan 8.250 nan 0.000 0.447 120 A N 0.403 123.140 122.820 -0.138 0.000 1.908 120 A HA -0.149 4.175 4.320 0.006 0.000 0.218 120 A C 2.315 179.837 177.584 -0.103 0.000 1.181 120 A CA 1.907 53.860 52.037 -0.141 0.000 0.627 120 A CB -0.718 18.204 19.000 -0.129 0.000 0.818 120 A HN 0.367 nan 8.150 nan 0.000 0.445 121 I N 0.264 120.785 120.570 -0.082 0.000 2.163 121 I HA -0.278 3.896 4.170 0.006 0.000 0.243 121 I C 2.909 179.002 176.117 -0.039 0.000 1.085 121 I CA 1.770 63.035 61.300 -0.057 0.000 1.347 121 I CB -0.270 37.719 38.000 -0.019 0.000 1.044 121 I HN 0.517 nan 8.210 nan 0.000 0.408 122 S N 0.893 116.573 115.700 -0.033 0.000 2.423 122 S HA -0.092 4.381 4.470 0.006 0.000 0.231 122 S C 1.976 176.589 174.600 0.022 0.000 1.014 122 S CA 0.883 59.079 58.200 -0.007 0.000 0.965 122 S CB -0.516 62.689 63.200 0.009 0.000 0.785 122 S HN 0.427 nan 8.310 nan 0.000 0.495 123 I N 0.641 121.195 120.570 -0.027 0.000 2.406 123 I HA -0.037 4.137 4.170 0.006 0.000 0.249 123 I C 2.253 178.412 176.117 0.070 0.000 1.122 123 I CA 0.880 62.173 61.300 -0.011 0.000 1.431 123 I CB -0.294 37.577 38.000 -0.216 0.000 1.087 123 I HN 0.296 nan 8.210 nan 0.000 0.424 124 I N 0.994 121.588 120.570 0.041 0.000 2.163 124 I HA -0.313 3.861 4.170 0.006 0.000 0.243 124 I C 2.821 179.098 176.117 0.266 0.000 1.085 124 I CA 1.553 62.910 61.300 0.096 0.000 1.347 124 I CB -0.459 37.522 38.000 -0.031 0.000 1.044 124 I HN 0.171 nan 8.210 nan 0.000 0.408 125 A N 0.898 123.844 122.820 0.209 0.000 1.883 125 A HA -0.250 4.074 4.320 0.006 0.000 0.217 125 A C 2.274 180.048 177.584 0.316 0.000 1.186 125 A CA 1.887 54.059 52.037 0.225 0.000 0.624 125 A CB -0.529 18.375 19.000 -0.160 0.000 0.822 125 A HN 0.390 nan 8.150 nan 0.000 0.444 126 K N -1.065 119.468 120.400 0.222 0.000 2.288 126 K HA 0.020 4.344 4.320 0.006 0.000 0.201 126 K C 1.906 178.650 176.600 0.240 0.000 1.048 126 K CA 0.978 57.407 56.287 0.237 0.000 0.956 126 K CB -0.193 32.436 32.500 0.215 0.000 0.746 126 K HN 0.326 nan 8.250 nan 0.000 0.461 127 M N 0.832 120.575 119.600 0.238 0.000 2.132 127 M HA -0.084 4.399 4.480 0.006 0.000 0.263 127 M C 2.410 178.818 176.300 0.180 0.000 1.065 127 M CA 1.376 56.795 55.300 0.198 0.000 1.122 127 M CB -0.951 31.749 32.600 0.167 0.000 1.365 127 M HN 0.190 nan 8.290 nan 0.000 0.411 128 A N -0.187 122.781 122.820 0.246 0.000 1.892 128 A HA -0.194 4.130 4.320 0.006 0.000 0.218 128 A C 2.264 179.995 177.584 0.244 0.000 1.188 128 A CA 2.543 54.683 52.037 0.171 0.000 0.631 128 A CB -1.240 17.869 19.000 0.182 0.000 0.822 128 A HN 0.504 nan 8.150 nan 0.000 0.447 129 T N 0.518 115.218 114.554 0.242 0.000 2.746 129 T HA -0.097 4.256 4.350 0.006 0.000 0.267 129 T C 1.790 176.591 174.700 0.168 0.000 1.039 129 T CA 1.594 63.808 62.100 0.190 0.000 1.142 129 T CB -0.405 68.579 68.868 0.193 0.000 0.866 129 T HN 0.407 nan 8.240 nan 0.000 0.444 130 L N 0.630 121.949 121.223 0.161 0.000 2.109 130 L HA -0.027 4.317 4.340 0.006 0.000 0.207 130 L C 2.669 179.623 176.870 0.139 0.000 1.086 130 L CA 0.672 55.591 54.840 0.131 0.000 0.760 130 L CB -0.805 41.321 42.059 0.112 0.000 0.910 130 L HN 0.126 nan 8.230 nan 0.000 0.437 131 V N 0.389 120.399 119.914 0.160 0.000 2.295 131 V HA -0.277 3.846 4.120 0.006 0.000 0.246 131 V C 2.860 179.115 176.094 0.269 0.000 1.049 131 V CA 1.756 64.157 62.300 0.169 0.000 1.024 131 V CB -1.060 30.802 31.823 0.065 0.000 0.648 131 V HN 0.455 nan 8.190 nan 0.000 0.447 132 A N 0.975 124.022 122.820 0.378 0.000 1.859 132 A HA -0.305 4.019 4.320 0.006 0.000 0.218 132 A C 2.045 179.725 177.584 0.160 0.000 1.209 132 A CA 2.445 54.595 52.037 0.189 0.000 0.639 132 A CB -0.923 18.123 19.000 0.077 0.000 0.835 132 A HN 0.599 nan 8.150 nan 0.000 0.450 133 N N -0.157 118.624 118.700 0.135 0.000 2.364 133 N HA -0.085 4.659 4.740 0.006 0.000 0.183 133 N C 1.623 177.174 175.510 0.068 0.000 1.022 133 N CA 1.271 54.393 53.050 0.120 0.000 0.883 133 N CB -0.336 38.238 38.487 0.146 0.000 0.965 133 N HN 0.299 nan 8.380 nan 0.000 0.438 134 V N 0.750 120.719 119.914 0.091 0.000 2.358 134 V HA -0.218 3.906 4.120 0.006 0.000 0.246 134 V C 2.079 178.245 176.094 0.121 0.000 1.047 134 V CA 1.233 63.566 62.300 0.055 0.000 1.035 134 V CB -0.630 31.240 31.823 0.079 0.000 0.658 134 V HN 0.240 nan 8.190 nan 0.000 0.452 135 Y N 1.764 122.113 120.300 0.082 0.000 2.089 135 Y HA -0.232 4.322 4.550 0.006 0.000 0.282 135 Y C 2.706 178.669 175.900 0.106 0.000 1.139 135 Y CA 1.713 59.904 58.100 0.152 0.000 1.123 135 Y CB -0.552 37.984 38.460 0.127 0.000 0.980 135 Y HN 0.112 nan 8.280 nan 0.000 0.493 136 R N -0.059 120.336 120.500 -0.174 0.000 2.096 136 R HA -0.251 4.093 4.340 0.006 0.000 0.240 136 R C 2.364 178.574 176.300 -0.150 0.000 1.139 136 R CA 1.974 57.921 56.100 -0.254 0.000 0.952 136 R CB -0.574 29.703 30.300 -0.038 0.000 0.854 136 R HN 0.327 nan 8.270 nan 0.000 0.436 137 R N 1.830 122.231 120.500 -0.165 0.000 2.081 137 R HA -0.096 4.248 4.340 0.006 0.000 0.235 137 R C 1.700 177.852 176.300 -0.247 0.000 1.131 137 R CA 1.640 57.501 56.100 -0.398 0.000 0.960 137 R CB -0.123 29.618 30.300 -0.932 0.000 0.856 137 R HN 0.054 nan 8.270 nan 0.000 0.436 138 K N 0.217 120.513 120.400 -0.174 0.000 2.439 138 K HA -0.038 4.286 4.320 0.006 0.000 0.197 138 K C 0.774 177.324 176.600 -0.084 0.000 1.041 138 K CA 0.672 56.866 56.287 -0.154 0.000 0.970 138 K CB 0.268 32.635 32.500 -0.222 0.000 0.773 138 K HN 0.249 nan 8.250 nan 0.000 0.479 139 E N -0.218 119.917 120.200 -0.109 0.000 2.476 139 E HA 0.065 4.419 4.350 0.006 0.000 0.196 139 E C 0.945 177.507 176.600 -0.063 0.000 1.029 139 E CA 0.074 56.419 56.400 -0.092 0.000 0.896 139 E CB 0.611 30.163 29.700 -0.246 0.000 1.012 139 E HN 0.449 nan 8.360 nan 0.000 0.475 140 G N 1.592 110.366 108.800 -0.044 0.000 2.179 140 G HA2 -0.261 3.702 3.960 0.006 0.000 0.260 140 G HA3 -0.261 3.702 3.960 0.006 0.000 0.260 140 G C 0.347 175.274 174.900 0.045 0.000 0.977 140 G CA 0.176 45.282 45.100 0.011 0.000 0.641 140 G HN 0.192 nan 8.290 nan 0.000 0.533 141 N N 0.695 119.410 118.700 0.025 0.000 2.445 141 N HA 0.411 5.155 4.740 0.006 0.000 0.264 141 N C 0.577 176.150 175.510 0.105 0.000 1.227 141 N CA -0.096 52.973 53.050 0.031 0.000 0.963 141 N CB 0.561 39.028 38.487 -0.033 0.000 1.188 141 N HN 0.428 nan 8.380 nan 0.000 0.491 142 K N 0.964 121.371 120.400 0.012 0.000 2.168 142 K HA 0.291 4.614 4.320 0.006 0.000 0.258 142 K C -2.105 174.476 176.600 -0.031 0.000 1.010 142 K CA -1.140 55.099 56.287 -0.080 0.000 0.929 142 K CB -0.136 32.307 32.500 -0.095 0.000 0.998 142 K HN 0.320 nan 8.250 nan 0.000 0.479 143 P HA 0.026 nan 4.420 nan 0.000 0.271 143 P C -0.984 176.313 177.300 -0.005 0.000 1.238 143 P CA -0.073 63.030 63.100 0.005 0.000 0.794 143 P CB 0.484 32.153 31.700 -0.051 0.000 0.959 144 R N 0.832 121.339 120.500 0.012 0.000 2.536 144 R HA 0.491 4.835 4.340 0.006 0.000 0.269 144 R C -1.610 174.684 176.300 -0.010 0.000 1.113 144 R CA -0.375 55.717 56.100 -0.014 0.000 0.948 144 R CB 0.777 31.059 30.300 -0.029 0.000 1.237 144 R HN 0.321 nan 8.270 nan 0.000 0.441 145 I N 5.606 126.168 120.570 -0.014 0.000 2.354 145 I HA 0.390 4.563 4.170 0.006 0.000 0.292 145 I C -1.905 174.168 176.117 -0.073 0.000 0.989 145 I CA -2.597 58.697 61.300 -0.009 0.000 1.188 145 I CB 1.955 39.974 38.000 0.031 0.000 1.342 145 I HN 0.486 nan 8.210 nan 0.000 0.457 146 P HA -0.024 nan 4.420 nan 0.000 0.261 146 P C -0.979 176.145 177.300 -0.293 0.000 1.173 146 P CA 0.429 63.288 63.100 -0.401 0.000 0.760 146 P CB 0.357 31.519 31.700 -0.896 0.000 0.783 147 E N 4.625 124.707 120.200 -0.197 0.000 2.222 147 E HA 0.420 4.774 4.350 0.006 0.000 0.267 147 E C -2.279 174.330 176.600 0.015 0.000 0.963 147 E CA -2.378 54.000 56.400 -0.037 0.000 0.837 147 E CB 0.005 29.699 29.700 -0.010 0.000 1.183 147 E HN 0.306 nan 8.360 nan 0.000 0.403 148 P HA -0.088 nan 4.420 nan 0.000 0.264 148 P C -0.772 176.594 177.300 0.110 0.000 1.179 148 P CA 0.469 63.675 63.100 0.177 0.000 0.763 148 P CB 0.570 32.352 31.700 0.137 0.000 0.806 149 S N 0.954 116.734 115.700 0.134 0.000 2.661 149 S HA 0.252 4.725 4.470 0.006 0.000 0.268 149 S C 0.136 174.803 174.600 0.111 0.000 1.162 149 S CA -0.613 57.643 58.200 0.094 0.000 0.817 149 S CB 0.538 63.776 63.200 0.063 0.000 1.141 149 S HN 0.201 nan 8.310 nan 0.000 0.477 150 D N 1.338 121.793 120.400 0.092 0.000 2.310 150 D HA 0.166 4.809 4.640 0.006 0.000 0.212 150 D C 0.813 177.188 176.300 0.126 0.000 0.965 150 D CA 1.623 55.679 54.000 0.093 0.000 0.879 150 D CB 0.064 40.907 40.800 0.071 0.000 0.921 150 D HN 0.701 nan 8.370 nan 0.000 0.510 151 S N -2.000 113.794 115.700 0.157 0.000 2.588 151 S HA 0.271 4.745 4.470 0.006 0.000 0.269 151 S C 0.206 174.974 174.600 0.281 0.000 1.157 151 S CA -0.913 57.420 58.200 0.221 0.000 0.824 151 S CB 0.557 63.876 63.200 0.199 0.000 1.126 151 S HN -0.069 nan 8.310 nan 0.000 0.464 152 F N 1.783 121.874 119.950 0.234 0.000 2.128 152 F HA 0.210 4.741 4.527 0.006 0.000 0.295 152 F C 2.516 178.469 175.800 0.255 0.000 1.100 152 F CA 1.840 60.022 58.000 0.304 0.000 1.260 152 F CB -0.710 38.499 39.000 0.348 0.000 1.009 152 F HN 0.841 nan 8.300 nan 0.000 0.476 153 A N 0.287 123.326 122.820 0.365 0.000 1.908 153 A HA -0.266 4.058 4.320 0.006 0.000 0.218 153 A C 2.275 179.963 177.584 0.173 0.000 1.181 153 A CA 2.054 54.250 52.037 0.265 0.000 0.627 153 A CB -0.884 18.264 19.000 0.246 0.000 0.818 153 A HN 0.462 nan 8.150 nan 0.000 0.445 154 K N -0.362 120.116 120.400 0.130 0.000 2.026 154 K HA -0.110 4.214 4.320 0.006 0.000 0.208 154 K C 2.333 178.935 176.600 0.002 0.000 1.048 154 K CA 1.559 57.889 56.287 0.073 0.000 0.929 154 K CB -0.166 32.377 32.500 0.070 0.000 0.713 154 K HN 0.468 nan 8.250 nan 0.000 0.439 155 S N 0.485 116.157 115.700 -0.047 0.000 2.368 155 S HA -0.147 4.327 4.470 0.006 0.000 0.225 155 S C 1.530 175.989 174.600 -0.234 0.000 1.030 155 S CA 1.231 59.316 58.200 -0.193 0.000 0.999 155 S CB -0.389 62.589 63.200 -0.370 0.000 0.844 155 S HN 0.365 nan 8.310 nan 0.000 0.459 156 F N 2.450 122.190 119.950 -0.350 0.000 2.102 156 F HA -0.030 4.501 4.527 0.006 0.000 0.298 156 F C 1.765 177.494 175.800 -0.118 0.000 1.105 156 F CA 1.183 59.014 58.000 -0.282 0.000 1.239 156 F CB -0.525 38.289 39.000 -0.311 0.000 0.991 156 F HN 0.079 nan 8.300 nan 0.000 0.474 157 L N -0.588 120.531 121.223 -0.174 0.000 2.046 157 L HA -0.221 4.122 4.340 0.006 0.000 0.208 157 L C 2.466 179.258 176.870 -0.130 0.000 1.077 157 L CA 0.380 55.133 54.840 -0.145 0.000 0.747 157 L CB -0.862 41.255 42.059 0.097 0.000 0.896 157 L HN 0.206 nan 8.230 nan 0.000 0.432 158 L N 0.271 121.433 121.223 -0.100 0.000 1.989 158 L HA -0.205 4.139 4.340 0.006 0.000 0.211 158 L C 2.806 179.601 176.870 -0.126 0.000 1.071 158 L CA 2.328 57.121 54.840 -0.078 0.000 0.749 158 L CB -1.459 40.557 42.059 -0.071 0.000 0.890 158 L HN 0.237 nan 8.230 nan 0.000 0.431 159 A N -1.868 120.832 122.820 -0.199 0.000 1.972 159 A HA -0.164 4.159 4.320 0.006 0.000 0.219 159 A C 2.488 179.935 177.584 -0.229 0.000 1.169 159 A CA 1.874 53.794 52.037 -0.194 0.000 0.635 159 A CB -0.507 18.368 19.000 -0.207 0.000 0.810 159 A HN 0.489 nan 8.150 nan 0.000 0.446 160 S N -1.101 114.349 115.700 -0.418 0.000 2.329 160 S HA 0.001 4.474 4.470 0.006 0.000 0.215 160 S C 1.511 175.866 174.600 -0.409 0.000 1.031 160 S CA 1.431 59.311 58.200 -0.533 0.000 0.985 160 S CB -0.451 62.062 63.200 -1.145 0.000 0.917 160 S HN 0.624 nan 8.310 nan 0.000 0.441 161 F N 0.705 120.598 119.950 -0.095 0.000 2.714 161 F HA 0.402 4.933 4.527 0.006 0.000 0.294 161 F C 1.434 177.194 175.800 -0.067 0.000 1.120 161 F CA 0.181 58.135 58.000 -0.077 0.000 1.398 161 F CB 0.014 38.915 39.000 -0.166 0.000 1.120 161 F HN 0.206 nan 8.300 nan 0.000 0.589 162 A N 1.599 124.465 122.820 0.077 0.000 2.822 162 A HA -0.266 4.058 4.320 0.006 0.000 0.287 162 A C 0.185 177.793 177.584 0.041 0.000 1.479 162 A CA 1.062 53.120 52.037 0.034 0.000 0.779 162 A CB -2.415 16.598 19.000 0.020 0.000 1.022 162 A HN 0.606 nan 8.150 nan 0.000 0.532 163 R N -1.371 119.161 120.500 0.052 0.000 2.725 163 R HA 0.701 5.045 4.340 0.006 0.000 0.277 163 R C -0.557 175.748 176.300 0.008 0.000 0.987 163 R CA -0.899 55.210 56.100 0.014 0.000 0.901 163 R CB 0.891 31.179 30.300 -0.020 0.000 1.207 163 R HN 0.225 nan 8.270 nan 0.000 0.463 164 E N 3.811 124.007 120.200 -0.006 0.000 2.220 164 E HA 0.157 4.510 4.350 0.006 0.000 0.272 164 E C -1.839 174.755 176.600 -0.009 0.000 1.099 164 E CA -1.672 54.726 56.400 -0.003 0.000 0.907 164 E CB 0.639 30.335 29.700 -0.006 0.000 1.022 164 E HN 0.359 nan 8.360 nan 0.000 0.428 165 P HA 0.049 nan 4.420 nan 0.000 0.272 165 P C -0.409 176.890 177.300 -0.001 0.000 1.223 165 P CA -0.438 62.662 63.100 0.000 0.000 0.784 165 P CB 0.864 32.585 31.700 0.035 0.000 0.923 166 T N -1.575 112.972 114.554 -0.012 0.000 2.849 166 T HA 0.122 4.475 4.350 0.006 0.000 0.284 166 T C 1.381 176.085 174.700 0.006 0.000 1.004 166 T CA -0.107 61.987 62.100 -0.009 0.000 1.021 166 T CB -0.161 68.694 68.868 -0.022 0.000 1.013 166 T HN 0.319 nan 8.240 nan 0.000 0.527 167 T N 1.073 115.629 114.554 0.004 0.000 2.652 167 T HA -0.128 4.225 4.350 0.006 0.000 0.267 167 T C 1.541 176.248 174.700 0.013 0.000 1.039 167 T CA 1.794 63.900 62.100 0.011 0.000 1.153 167 T CB -0.676 68.194 68.868 0.004 0.000 0.863 167 T HN 0.700 nan 8.240 nan 0.000 0.428 168 D N 0.824 121.224 120.400 -0.000 0.000 2.158 168 D HA -0.092 4.552 4.640 0.006 0.000 0.197 168 D C 2.217 178.526 176.300 0.015 0.000 0.995 168 D CA 1.089 55.087 54.000 -0.004 0.000 0.846 168 D CB -0.212 40.576 40.800 -0.020 0.000 0.941 168 D HN 0.557 nan 8.370 nan 0.000 0.456 169 E N -0.114 120.099 120.200 0.021 0.000 2.046 169 E HA -0.074 4.279 4.350 0.006 0.000 0.190 169 E C 2.380 179.032 176.600 0.088 0.000 0.982 169 E CA 0.298 56.727 56.400 0.048 0.000 0.800 169 E CB 0.010 29.724 29.700 0.024 0.000 0.756 169 E HN 0.263 nan 8.360 nan 0.000 0.449 170 I N 1.584 122.200 120.570 0.077 0.000 2.163 170 I HA -0.317 3.856 4.170 0.006 0.000 0.243 170 I C 2.363 178.541 176.117 0.102 0.000 1.085 170 I CA 1.194 62.554 61.300 0.100 0.000 1.347 170 I CB -0.251 37.798 38.000 0.081 0.000 1.044 170 I HN 0.113 nan 8.210 nan 0.000 0.408 171 N N 0.881 119.621 118.700 0.067 0.000 2.084 171 N HA -0.186 4.558 4.740 0.006 0.000 0.190 171 N C 1.814 177.354 175.510 0.050 0.000 1.030 171 N CA 1.776 54.855 53.050 0.047 0.000 0.849 171 N CB -0.153 38.342 38.487 0.014 0.000 1.012 171 N HN 0.340 nan 8.380 nan 0.000 0.423 172 A N 0.075 122.931 122.820 0.061 0.000 1.908 172 A HA -0.144 4.180 4.320 0.006 0.000 0.218 172 A C 2.216 179.883 177.584 0.138 0.000 1.181 172 A CA 1.830 53.913 52.037 0.076 0.000 0.627 172 A CB -0.705 18.352 19.000 0.094 0.000 0.818 172 A HN 0.459 nan 8.150 nan 0.000 0.445 173 M N -0.225 119.489 119.600 0.190 0.000 2.319 173 M HA -0.049 4.435 4.480 0.006 0.000 0.265 173 M C 1.386 177.784 176.300 0.164 0.000 1.068 173 M CA 2.097 57.547 55.300 0.249 0.000 1.118 173 M CB -0.456 32.335 32.600 0.319 0.000 1.395 173 M HN 0.498 nan 8.290 nan 0.000 0.435 174 D N -0.756 119.722 120.400 0.130 0.000 2.162 174 D HA -0.109 4.535 4.640 0.006 0.000 0.205 174 D C 1.708 178.045 176.300 0.061 0.000 0.964 174 D CA 0.991 55.063 54.000 0.119 0.000 0.847 174 D CB 0.233 41.120 40.800 0.144 0.000 0.988 174 D HN 0.087 nan 8.370 nan 0.000 0.480 175 K N 0.739 121.148 120.400 0.015 0.000 2.057 175 K HA 0.034 4.357 4.320 0.006 0.000 0.206 175 K C 2.163 178.682 176.600 -0.135 0.000 1.050 175 K CA 1.017 57.264 56.287 -0.067 0.000 0.935 175 K CB -0.949 31.475 32.500 -0.126 0.000 0.715 175 K HN 0.189 nan 8.250 nan 0.000 0.439 176 A N 2.037 124.807 122.820 -0.083 0.000 1.896 176 A HA -0.212 4.112 4.320 0.006 0.000 0.220 176 A C 2.406 180.041 177.584 0.086 0.000 1.206 176 A CA 1.846 53.908 52.037 0.041 0.000 0.647 176 A CB -0.982 18.246 19.000 0.379 0.000 0.828 176 A HN 0.225 nan 8.150 nan 0.000 0.455 177 L N -0.824 120.383 121.223 -0.026 0.000 2.042 177 L HA -0.210 4.134 4.340 0.006 0.000 0.210 177 L C 2.552 179.377 176.870 -0.075 0.000 1.076 177 L CA 1.508 56.187 54.840 -0.269 0.000 0.749 177 L CB -0.507 41.023 42.059 -0.882 0.000 0.893 177 L HN 0.427 nan 8.230 nan 0.000 0.432 178 I N -0.600 120.017 120.570 0.079 0.000 2.252 178 I HA -0.284 3.890 4.170 0.006 0.000 0.245 178 I C 2.423 178.666 176.117 0.210 0.000 1.102 178 I CA 1.119 62.562 61.300 0.239 0.000 1.385 178 I CB -0.220 37.891 38.000 0.185 0.000 1.064 178 I HN 0.221 nan 8.210 nan 0.000 0.414 179 L N -0.449 120.781 121.223 0.011 0.000 2.079 179 L HA -0.238 4.106 4.340 0.006 0.000 0.210 179 L C 1.835 178.749 176.870 0.074 0.000 1.081 179 L CA 1.716 56.500 54.840 -0.092 0.000 0.752 179 L CB -0.458 41.290 42.059 -0.518 0.000 0.896 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 Y N -1.310 119.101 120.300 0.184 0.000 2.493 180 Y HA -0.018 4.536 4.550 0.006 0.000 0.275 180 Y C 2.305 178.201 175.900 -0.008 0.000 1.183 180 Y CA -0.462 57.713 58.100 0.124 0.000 1.258 180 Y CB 0.294 38.772 38.460 0.030 0.000 1.108 180 Y HN 0.053 nan 8.280 nan 0.000 0.521 181 T N -0.307 114.398 114.554 0.253 0.000 2.746 181 T HA -0.142 4.212 4.350 0.006 0.000 0.267 181 T C 0.118 174.784 174.700 -0.058 0.000 1.039 181 T CA 1.571 63.695 62.100 0.039 0.000 1.142 181 T CB -0.136 68.719 68.868 -0.022 0.000 0.866 181 T HN 0.192 nan 8.240 nan 0.000 0.444 182 D N -1.430 119.037 120.400 0.112 0.000 2.655 182 D HA 0.479 5.122 4.640 0.006 0.000 0.229 182 D C -1.641 174.932 176.300 0.455 0.000 1.229 182 D CA -0.563 53.546 54.000 0.182 0.000 0.807 182 D CB 1.353 42.159 40.800 0.009 0.000 1.514 182 D HN 0.164 nan 8.370 nan 0.000 0.444 183 H N 1.504 120.757 119.070 0.305 0.000 3.212 183 H HA 0.281 4.841 4.556 0.006 0.000 0.306 183 H C -0.734 174.744 175.328 0.250 0.000 1.198 183 H CA -0.108 56.125 56.048 0.309 0.000 1.532 183 H CB 0.332 30.311 29.762 0.362 0.000 2.133 183 H HN 0.529 nan 8.280 nan 0.000 0.395 184 E N 0.824 120.969 120.200 -0.092 0.000 6.260 184 E HA -0.184 4.170 4.350 0.006 0.000 0.174 184 E C -1.012 175.610 176.600 0.037 0.000 1.475 184 E CA 1.116 57.506 56.400 -0.017 0.000 2.515 184 E CB -0.560 29.164 29.700 0.039 0.000 1.897 184 E HN 0.234 nan 8.360 nan 0.000 0.457 185 V N 1.613 121.524 119.914 -0.005 0.000 2.313 185 V HA 0.265 4.389 4.120 0.006 0.000 0.262 185 V C -1.618 174.461 176.094 -0.025 0.000 1.011 185 V CA -0.925 61.339 62.300 -0.061 0.000 0.858 185 V CB 0.320 32.072 31.823 -0.120 0.000 1.104 185 V HN 0.413 nan 8.190 nan 0.000 0.456 186 P HA 0.246 nan 4.420 nan 0.000 0.296 186 P C 1.068 178.295 177.300 -0.121 0.000 1.295 186 P CA 0.021 63.061 63.100 -0.100 0.000 0.754 186 P CB 1.120 32.745 31.700 -0.125 0.000 1.311 187 A N -0.214 122.441 122.820 -0.275 0.000 2.067 187 A HA -0.117 4.207 4.320 0.006 0.000 0.219 187 A C 2.228 179.828 177.584 0.027 0.000 1.158 187 A CA 1.851 53.820 52.037 -0.112 0.000 0.661 187 A CB -1.582 17.361 19.000 -0.095 0.000 0.801 187 A HN 0.637 nan 8.150 nan 0.000 0.452 188 S N -0.839 115.008 115.700 0.244 0.000 2.387 188 S HA -0.121 4.353 4.470 0.006 0.000 0.226 188 S C 1.807 176.357 174.600 -0.083 0.000 1.026 188 S CA 1.688 59.995 58.200 0.177 0.000 0.972 188 S CB -1.018 62.527 63.200 0.574 0.000 0.814 188 S HN 0.456 nan 8.310 nan 0.000 0.477 189 T N 2.318 116.967 114.554 0.159 0.000 2.857 189 T HA -0.041 4.313 4.350 0.006 0.000 0.266 189 T C 1.982 176.619 174.700 -0.105 0.000 1.048 189 T CA 1.755 63.880 62.100 0.043 0.000 1.139 189 T CB -0.929 67.992 68.868 0.088 0.000 0.874 189 T HN 0.541 nan 8.240 nan 0.000 0.455 190 T N 2.330 116.826 114.554 -0.096 0.000 2.652 190 T HA -0.084 4.270 4.350 0.006 0.000 0.267 190 T C 2.433 177.050 174.700 -0.139 0.000 1.039 190 T CA 1.323 63.346 62.100 -0.128 0.000 1.153 190 T CB -0.610 68.197 68.868 -0.103 0.000 0.863 190 T HN 0.445 nan 8.240 nan 0.000 0.428 191 A N 1.220 123.965 122.820 -0.126 0.000 1.969 191 A HA 0.236 4.559 4.320 0.006 0.000 0.218 191 A C 2.606 180.098 177.584 -0.153 0.000 1.169 191 A CA 1.687 53.649 52.037 -0.125 0.000 0.635 191 A CB -0.960 17.976 19.000 -0.106 0.000 0.810 191 A HN 0.511 nan 8.150 nan 0.000 0.445 192 A N -0.151 122.542 122.820 -0.211 0.000 1.898 192 A HA -0.011 4.313 4.320 0.006 0.000 0.216 192 A C 2.142 179.659 177.584 -0.111 0.000 1.181 192 A CA 1.380 53.303 52.037 -0.190 0.000 0.620 192 A CB -0.574 18.260 19.000 -0.276 0.000 0.819 192 A HN 0.458 nan 8.150 nan 0.000 0.442 193 L N -0.525 120.604 121.223 -0.157 0.000 2.042 193 L HA -0.184 4.160 4.340 0.006 0.000 0.210 193 L C 2.560 179.284 176.870 -0.242 0.000 1.076 193 L CA 1.177 55.861 54.840 -0.261 0.000 0.749 193 L CB -0.525 41.300 42.059 -0.389 0.000 0.893 193 L HN 0.260 nan 8.230 nan 0.000 0.432 194 V N -0.119 119.690 119.914 -0.174 0.000 2.295 194 V HA -0.304 3.820 4.120 0.006 0.000 0.246 194 V C 2.727 178.791 176.094 -0.050 0.000 1.049 194 V CA 1.830 64.064 62.300 -0.111 0.000 1.024 194 V CB -0.872 30.897 31.823 -0.090 0.000 0.648 194 V HN 0.492 nan 8.190 nan 0.000 0.447 195 A N 0.166 122.964 122.820 -0.037 0.000 1.865 195 A HA -0.186 4.138 4.320 0.006 0.000 0.217 195 A C 2.447 180.069 177.584 0.064 0.000 1.191 195 A CA 2.355 54.401 52.037 0.016 0.000 0.623 195 A CB -1.042 17.966 19.000 0.014 0.000 0.826 195 A HN 0.608 nan 8.150 nan 0.000 0.444 196 A N 0.265 123.129 122.820 0.073 0.000 1.986 196 A HA -0.134 4.189 4.320 0.006 0.000 0.220 196 A C 2.422 180.059 177.584 0.087 0.000 1.171 196 A CA 2.425 54.519 52.037 0.096 0.000 0.640 196 A CB -1.030 18.031 19.000 0.101 0.000 0.811 196 A HN 1.170 nan 8.150 nan 0.000 0.451 197 S N -0.400 115.382 115.700 0.137 0.000 2.507 197 S HA -0.103 4.370 4.470 0.006 0.000 0.235 197 S C 1.534 176.263 174.600 0.215 0.000 0.988 197 S CA 1.622 59.963 58.200 0.234 0.000 0.944 197 S CB -1.057 62.227 63.200 0.140 0.000 0.762 197 S HN 0.819 nan 8.310 nan 0.000 0.526 198 T N -0.546 114.087 114.554 0.132 0.000 3.144 198 T HA 0.414 4.768 4.350 0.006 0.000 0.249 198 T C 0.709 175.473 174.700 0.106 0.000 1.089 198 T CA -0.112 62.056 62.100 0.113 0.000 0.989 198 T CB -0.839 68.079 68.868 0.083 0.000 0.992 198 T HN 0.474 nan 8.240 nan 0.000 0.540 199 L N 0.504 121.769 121.223 0.070 0.000 3.730 199 L HA -0.171 4.173 4.340 0.006 0.000 0.410 199 L C 0.615 177.681 176.870 0.326 0.000 1.234 199 L CA -0.181 54.680 54.840 0.036 0.000 0.911 199 L CB -2.751 39.304 42.059 -0.005 0.000 1.942 199 L HN 0.404 nan 8.230 nan 0.000 0.860 200 S N 0.126 116.012 115.700 0.310 0.000 2.614 200 S HA 0.305 4.778 4.470 0.006 0.000 0.265 200 S C 0.404 175.289 174.600 0.475 0.000 1.303 200 S CA -0.003 58.385 58.200 0.312 0.000 1.000 200 S CB 0.995 64.307 63.200 0.187 0.000 0.935 200 S HN 0.498 nan 8.310 nan 0.000 0.551 201 D N 1.486 122.037 120.400 0.251 0.000 2.361 201 D HA 0.006 4.650 4.640 0.006 0.000 0.239 201 D C 1.277 177.489 176.300 -0.146 0.000 1.200 201 D CA 0.085 54.060 54.000 -0.043 0.000 0.915 201 D CB 0.284 41.046 40.800 -0.064 0.000 1.170 201 D HN 0.531 nan 8.370 nan 0.000 0.444 202 M N -0.199 119.063 119.600 -0.563 0.000 2.319 202 M HA -0.077 4.406 4.480 0.006 0.000 0.265 202 M C 1.382 177.512 176.300 -0.283 0.000 1.068 202 M CA 0.973 56.042 55.300 -0.384 0.000 1.118 202 M CB -0.384 31.863 32.600 -0.589 0.000 1.395 202 M HN 0.499 nan 8.290 nan 0.000 0.435 203 Y N 0.328 120.524 120.300 -0.175 0.000 2.263 203 Y HA -0.128 4.426 4.550 0.006 0.000 0.292 203 Y C 2.822 178.686 175.900 -0.059 0.000 1.130 203 Y CA 1.117 59.159 58.100 -0.096 0.000 1.179 203 Y CB -0.155 38.247 38.460 -0.096 0.000 0.998 203 Y HN 0.195 nan 8.280 nan 0.000 0.532 204 S N -0.603 115.159 115.700 0.104 0.000 2.368 204 S HA -0.167 4.307 4.470 0.006 0.000 0.224 204 S C 2.140 176.752 174.600 0.020 0.000 1.029 204 S CA 1.408 59.645 58.200 0.061 0.000 0.988 204 S CB -0.337 62.904 63.200 0.068 0.000 0.838 204 S HN 0.378 nan 8.310 nan 0.000 0.462 205 S N 2.223 117.933 115.700 0.017 0.000 2.368 205 S HA 0.046 4.520 4.470 0.006 0.000 0.224 205 S C 1.837 176.367 174.600 -0.117 0.000 1.029 205 S CA 0.875 59.060 58.200 -0.025 0.000 0.988 205 S CB -0.505 62.714 63.200 0.031 0.000 0.838 205 S HN 0.365 nan 8.310 nan 0.000 0.462 206 L N 1.344 122.518 121.223 -0.081 0.000 2.046 206 L HA -0.130 4.213 4.340 0.006 0.000 0.208 206 L C 2.729 179.518 176.870 -0.136 0.000 1.077 206 L CA 1.339 56.104 54.840 -0.125 0.000 0.747 206 L CB -1.644 40.439 42.059 0.040 0.000 0.896 206 L HN 0.306 nan 8.230 nan 0.000 0.432 207 T N 0.320 114.851 114.554 -0.039 0.000 2.665 207 T HA -0.264 4.090 4.350 0.006 0.000 0.268 207 T C 2.032 176.682 174.700 -0.083 0.000 1.035 207 T CA 1.638 63.718 62.100 -0.034 0.000 1.151 207 T CB -0.357 68.512 68.868 0.001 0.000 0.862 207 T HN 0.482 nan 8.240 nan 0.000 0.438 208 A N 1.313 124.072 122.820 -0.102 0.000 1.930 208 A HA 0.222 4.545 4.320 0.006 0.000 0.217 208 A C 2.666 180.135 177.584 -0.192 0.000 1.175 208 A CA 1.762 53.731 52.037 -0.113 0.000 0.627 208 A CB -1.083 17.861 19.000 -0.094 0.000 0.815 208 A HN 0.524 nan 8.150 nan 0.000 0.443 209 A N -0.092 122.517 122.820 -0.352 0.000 1.877 209 A HA -0.053 4.271 4.320 0.006 0.000 0.216 209 A C 2.147 179.480 177.584 -0.418 0.000 1.186 209 A CA 1.518 53.187 52.037 -0.613 0.000 0.620 209 A CB -0.643 17.476 19.000 -1.469 0.000 0.822 209 A HN 0.469 nan 8.150 nan 0.000 0.443 210 L N -0.740 120.305 121.223 -0.297 0.000 2.083 210 L HA -0.187 4.157 4.340 0.006 0.000 0.209 210 L C 3.072 179.918 176.870 -0.040 0.000 1.083 210 L CA 0.915 55.708 54.840 -0.077 0.000 0.752 210 L CB -0.573 41.485 42.059 -0.002 0.000 0.899 210 L HN 0.442 nan 8.230 nan 0.000 0.433 211 A N 0.208 122.993 122.820 -0.057 0.000 1.908 211 A HA -0.205 4.118 4.320 0.006 0.000 0.218 211 A C 2.522 180.100 177.584 -0.011 0.000 1.181 211 A CA 1.944 53.964 52.037 -0.030 0.000 0.627 211 A CB -0.688 18.291 19.000 -0.036 0.000 0.818 211 A HN 0.406 nan 8.150 nan 0.000 0.445 212 A N -0.904 121.910 122.820 -0.009 0.000 1.929 212 A HA 0.088 4.412 4.320 0.006 0.000 0.216 212 A C 2.057 179.707 177.584 0.110 0.000 1.176 212 A CA 1.505 53.572 52.037 0.051 0.000 0.628 212 A CB -0.493 18.545 19.000 0.064 0.000 0.816 212 A HN 0.699 nan 8.150 nan 0.000 0.444 213 L N -0.081 121.179 121.223 0.061 0.000 2.201 213 L HA -0.012 4.332 4.340 0.006 0.000 0.212 213 L C 2.053 178.893 176.870 -0.049 0.000 1.105 213 L CA 2.148 56.950 54.840 -0.065 0.000 0.775 213 L CB -0.523 41.512 42.059 -0.040 0.000 0.913 213 L HN 0.410 nan 8.230 nan 0.000 0.440 214 K N -0.181 120.216 120.400 -0.004 0.000 2.209 214 K HA -0.033 4.291 4.320 0.006 0.000 0.204 214 K C 0.962 177.563 176.600 0.002 0.000 1.048 214 K CA 0.655 56.940 56.287 -0.003 0.000 0.940 214 K CB -0.447 32.054 32.500 0.001 0.000 0.729 214 K HN 0.479 nan 8.250 nan 0.000 0.451 215 G N 1.421 110.234 108.800 0.020 0.000 2.441 215 G HA2 0.041 4.004 3.960 0.006 0.000 0.243 215 G HA3 0.041 4.004 3.960 0.006 0.000 0.243 215 G C -1.767 173.150 174.900 0.028 0.000 1.281 215 G CA -1.103 44.013 45.100 0.027 0.000 0.854 215 G HN 0.130 nan 8.290 nan 0.000 0.560 216 P HA -0.061 nan 4.420 nan 0.000 0.228 216 P C 1.380 178.695 177.300 0.024 0.000 1.151 216 P CA 0.689 63.796 63.100 0.013 0.000 0.770 216 P CB 0.245 31.948 31.700 0.006 0.000 0.786 217 L N -2.207 119.039 121.223 0.039 0.000 2.592 217 L HA 0.076 4.420 4.340 0.006 0.000 0.227 217 L C 2.311 179.233 176.870 0.088 0.000 1.127 217 L CA 0.456 55.319 54.840 0.038 0.000 0.884 217 L CB -0.559 41.509 42.059 0.014 0.000 1.065 217 L HN 0.077 nan 8.230 nan 0.000 0.457 218 H N -0.369 118.682 119.070 -0.031 0.000 2.258 218 H HA 0.286 4.846 4.556 0.006 0.000 0.250 218 H C 1.047 176.321 175.328 -0.090 0.000 0.908 218 H CA 0.480 56.502 56.048 -0.044 0.000 1.096 218 H CB 0.073 29.828 29.762 -0.013 0.000 1.422 218 H HN 0.069 nan 8.280 nan 0.000 0.469 219 G N -1.474 107.272 108.800 -0.090 0.000 2.588 219 G HA2 0.389 4.353 3.960 0.006 0.000 0.281 219 G HA3 0.389 4.353 3.960 0.006 0.000 0.281 219 G C 0.732 175.582 174.900 -0.084 0.000 1.236 219 G CA -0.051 44.945 45.100 -0.173 0.000 0.969 219 G HN 0.849 nan 8.290 nan 0.000 0.504 220 G N -1.608 107.151 108.800 -0.068 0.000 2.184 220 G HA2 -0.031 3.933 3.960 0.006 0.000 0.264 220 G HA3 -0.031 3.933 3.960 0.006 0.000 0.264 220 G C 1.474 176.377 174.900 0.004 0.000 0.975 220 G CA 1.405 46.494 45.100 -0.018 0.000 0.642 220 G HN 1.668 nan 8.290 nan 0.000 0.536 221 A N 0.459 123.268 122.820 -0.019 0.000 1.873 221 A HA 0.233 4.557 4.320 0.006 0.000 0.218 221 A C 2.893 180.521 177.584 0.073 0.000 1.193 221 A CA 3.256 55.305 52.037 0.020 0.000 0.629 221 A CB -1.064 17.939 19.000 0.004 0.000 0.826 221 A HN 1.843 nan 8.150 nan 0.000 0.447 222 A N -0.640 122.249 122.820 0.115 0.000 1.898 222 A HA -0.112 4.212 4.320 0.006 0.000 0.216 222 A C 1.869 179.643 177.584 0.318 0.000 1.181 222 A CA 1.916 54.080 52.037 0.210 0.000 0.620 222 A CB -0.541 18.612 19.000 0.255 0.000 0.819 222 A HN 0.551 nan 8.150 nan 0.000 0.442 223 E N 0.120 120.486 120.200 0.276 0.000 2.049 223 E HA -0.192 4.161 4.350 0.006 0.000 0.198 223 E C 2.117 178.761 176.600 0.074 0.000 1.007 223 E CA 1.589 58.070 56.400 0.135 0.000 0.809 223 E CB -0.152 29.554 29.700 0.010 0.000 0.749 223 E HN 0.536 nan 8.360 nan 0.000 0.450 224 E N 0.137 120.359 120.200 0.036 0.000 2.051 224 E HA -0.195 4.158 4.350 0.006 0.000 0.192 224 E C 2.093 178.650 176.600 -0.071 0.000 0.991 224 E CA 1.165 57.560 56.400 -0.008 0.000 0.799 224 E CB -0.409 29.297 29.700 0.009 0.000 0.748 224 E HN 0.280 nan 8.360 nan 0.000 0.449 225 A N 0.942 123.727 122.820 -0.060 0.000 1.865 225 A HA -0.199 4.124 4.320 0.006 0.000 0.217 225 A C 2.149 179.326 177.584 -0.679 0.000 1.191 225 A CA 1.522 53.438 52.037 -0.202 0.000 0.623 225 A CB -1.030 17.944 19.000 -0.044 0.000 0.826 225 A HN 0.292 nan 8.150 nan 0.000 0.444 226 F N 0.689 120.312 119.950 -0.544 0.000 2.161 226 F HA -0.157 4.373 4.527 0.006 0.000 0.300 226 F C 2.142 177.534 175.800 -0.681 0.000 1.089 226 F CA 2.076 59.691 58.000 -0.642 0.000 1.282 226 F CB -0.067 38.940 39.000 0.011 0.000 1.010 226 F HN 0.137 nan 8.300 nan 0.000 0.485 227 K N -0.223 120.018 120.400 -0.264 0.000 2.280 227 K HA -0.208 4.115 4.320 0.006 0.000 0.202 227 K C 2.021 178.400 176.600 -0.369 0.000 1.047 227 K CA 1.315 57.462 56.287 -0.235 0.000 0.942 227 K CB -0.239 32.211 32.500 -0.083 0.000 0.739 227 K HN 0.452 nan 8.250 nan 0.000 0.457 228 Q N -0.081 119.404 119.800 -0.526 0.000 2.096 228 Q HA -0.147 4.197 4.340 0.006 0.000 0.204 228 Q C 1.819 177.493 176.000 -0.544 0.000 0.982 228 Q CA 1.740 57.251 55.803 -0.486 0.000 0.850 228 Q CB -0.139 28.301 28.738 -0.495 0.000 0.901 228 Q HN 0.386 nan 8.270 nan 0.000 0.422 229 F N -0.101 119.525 119.950 -0.540 0.000 2.186 229 F HA -0.180 4.351 4.527 0.006 0.000 0.299 229 F C 2.105 177.707 175.800 -0.329 0.000 1.090 229 F CA 0.247 57.943 58.000 -0.507 0.000 1.307 229 F CB -0.224 38.394 39.000 -0.637 0.000 1.019 229 F HN 0.039 nan 8.300 nan 0.000 0.489 230 I N 0.398 120.789 120.570 -0.297 0.000 2.179 230 I HA -0.283 3.890 4.170 0.006 0.000 0.242 230 I C 2.618 178.713 176.117 -0.036 0.000 1.088 230 I CA 1.556 62.797 61.300 -0.099 0.000 1.357 230 I CB -0.491 37.403 38.000 -0.177 0.000 1.051 230 I HN 0.205 nan 8.210 nan 0.000 0.409 231 E N 1.382 121.514 120.200 -0.114 0.000 2.085 231 E HA -0.230 4.124 4.350 0.006 0.000 0.194 231 E C 2.319 178.854 176.600 -0.108 0.000 0.994 231 E CA 1.366 57.731 56.400 -0.060 0.000 0.801 231 E CB -0.016 29.685 29.700 0.001 0.000 0.743 231 E HN 0.491 nan 8.360 nan 0.000 0.453 232 I N -0.302 120.097 120.570 -0.284 0.000 2.226 232 I HA -0.182 3.991 4.170 0.006 0.000 0.245 232 I C 2.224 178.294 176.117 -0.080 0.000 1.100 232 I CA 1.062 62.197 61.300 -0.275 0.000 1.374 232 I CB -0.484 37.259 38.000 -0.429 0.000 1.057 232 I HN 0.451 nan 8.210 nan 0.000 0.413 233 G N 0.246 109.034 108.800 -0.021 0.000 2.855 233 G HA2 -0.331 3.633 3.960 0.006 0.000 0.231 233 G HA3 -0.331 3.633 3.960 0.006 0.000 0.231 233 G C 0.319 175.196 174.900 -0.039 0.000 1.242 233 G CA 0.609 45.714 45.100 0.009 0.000 0.789 233 G HN 0.454 nan 8.290 nan 0.000 0.517 234 D N 0.024 120.397 120.400 -0.044 0.000 2.896 234 D HA 0.474 5.118 4.640 0.006 0.000 0.241 234 D C -1.752 174.518 176.300 -0.050 0.000 1.188 234 D CA -1.518 52.452 54.000 -0.051 0.000 0.879 234 D CB 1.998 42.784 40.800 -0.023 0.000 1.553 234 D HN -0.024 nan 8.370 nan 0.000 0.515 235 P HA -0.127 nan 4.420 nan 0.000 0.217 235 P C 0.914 178.199 177.300 -0.026 0.000 1.151 235 P CA 0.970 64.036 63.100 -0.056 0.000 0.849 235 P CB 0.332 31.996 31.700 -0.059 0.000 0.787 236 N N -0.797 117.895 118.700 -0.014 0.000 2.443 236 N HA -0.121 4.623 4.740 0.006 0.000 0.184 236 N C 1.357 176.882 175.510 0.025 0.000 1.037 236 N CA 0.897 53.949 53.050 0.004 0.000 0.896 236 N CB -0.338 38.152 38.487 0.005 0.000 0.959 236 N HN 0.299 nan 8.380 nan 0.000 0.442 237 R N -0.089 120.431 120.500 0.034 0.000 2.334 237 R HA 0.200 4.544 4.340 0.006 0.000 0.216 237 R C 1.606 177.981 176.300 0.126 0.000 0.905 237 R CA -0.142 56.003 56.100 0.075 0.000 1.064 237 R CB 0.358 30.700 30.300 0.071 0.000 1.046 237 R HN -0.029 nan 8.270 nan 0.000 0.508 238 V N 1.111 121.080 119.914 0.092 0.000 2.255 238 V HA -0.316 3.807 4.120 0.006 0.000 0.247 238 V C 2.357 178.597 176.094 0.243 0.000 1.051 238 V CA 2.018 64.405 62.300 0.144 0.000 1.018 238 V CB -0.328 31.525 31.823 0.050 0.000 0.641 238 V HN 0.255 nan 8.190 nan 0.000 0.445 239 Q N 0.411 120.300 119.800 0.150 0.000 2.030 239 Q HA -0.201 4.143 4.340 0.006 0.000 0.204 239 Q C 2.081 178.198 176.000 0.195 0.000 0.986 239 Q CA 2.200 58.094 55.803 0.151 0.000 0.843 239 Q CB -0.369 28.414 28.738 0.075 0.000 0.904 239 Q HN 0.639 nan 8.270 nan 0.000 0.420 240 N N -0.767 118.030 118.700 0.163 0.000 2.120 240 N HA -0.173 4.570 4.740 0.006 0.000 0.188 240 N C 1.255 176.874 175.510 0.181 0.000 1.024 240 N CA 1.320 54.453 53.050 0.138 0.000 0.852 240 N CB -0.692 37.859 38.487 0.107 0.000 1.003 240 N HN 0.392 nan 8.380 nan 0.000 0.424 241 W N 1.038 122.383 121.300 0.075 0.000 2.335 241 W HA -0.160 4.504 4.660 0.006 0.000 0.311 241 W C 2.231 178.807 176.519 0.095 0.000 1.213 241 W CA 1.196 58.586 57.345 0.075 0.000 1.274 241 W CB -0.718 28.797 29.460 0.091 0.000 1.148 241 W HN 0.015 nan 8.180 nan 0.000 0.498 242 F N 1.650 121.759 119.950 0.266 0.000 2.113 242 F HA -0.243 4.288 4.527 0.006 0.000 0.297 242 F C 2.220 177.981 175.800 -0.066 0.000 1.103 242 F CA 2.300 60.365 58.000 0.109 0.000 1.248 242 F CB -0.895 38.198 39.000 0.156 0.000 0.999 242 F HN -0.220 nan 8.300 nan 0.000 0.475 243 N N 0.735 119.512 118.700 0.128 0.000 2.061 243 N HA -0.242 4.501 4.740 0.006 0.000 0.193 243 N C 1.572 176.991 175.510 -0.152 0.000 1.030 243 N CA 1.794 54.841 53.050 -0.006 0.000 0.856 243 N CB -0.891 37.627 38.487 0.053 0.000 1.023 243 N HN 0.413 nan 8.380 nan 0.000 0.424 244 D N 0.453 120.750 120.400 -0.172 0.000 2.081 244 D HA -0.120 4.523 4.640 0.006 0.000 0.194 244 D C 1.910 178.011 176.300 -0.331 0.000 0.986 244 D CA 1.407 55.275 54.000 -0.221 0.000 0.837 244 D CB -0.091 40.585 40.800 -0.205 0.000 0.985 244 D HN 0.052 nan 8.370 nan 0.000 0.448 245 K N -0.329 119.754 120.400 -0.528 0.000 1.984 245 K HA -0.048 4.276 4.320 0.006 0.000 0.209 245 K C 1.968 178.269 176.600 -0.499 0.000 1.046 245 K CA 1.296 57.209 56.287 -0.624 0.000 0.934 245 K CB -0.471 31.311 32.500 -1.197 0.000 0.717 245 K HN 0.051 nan 8.250 nan 0.000 0.438 246 V N -0.225 119.317 119.914 -0.621 0.000 2.278 246 V HA -0.176 3.948 4.120 0.006 0.000 0.231 246 V C 2.155 177.995 176.094 -0.423 0.000 1.048 246 V CA 1.427 63.383 62.300 -0.574 0.000 1.015 246 V CB -0.584 30.553 31.823 -1.142 0.000 0.652 246 V HN 0.160 nan 8.190 nan 0.000 0.466 247 V N 2.397 122.004 119.914 -0.511 0.000 2.259 247 V HA -0.346 3.778 4.120 0.006 0.000 0.245 247 V C 2.139 178.120 176.094 -0.187 0.000 1.024 247 V CA 2.894 65.024 62.300 -0.283 0.000 1.022 247 V CB -1.238 30.467 31.823 -0.197 0.000 0.663 247 V HN 0.945 nan 8.190 nan 0.000 0.480 248 N N -0.360 118.240 118.700 -0.166 0.000 2.461 248 N HA -0.075 4.669 4.740 0.006 0.000 0.188 248 N C 1.420 176.855 175.510 -0.125 0.000 1.134 248 N CA 0.895 53.872 53.050 -0.121 0.000 0.878 248 N CB -0.103 38.329 38.487 -0.092 0.000 0.972 248 N HN 0.676 nan 8.380 nan 0.000 0.456 249 Q N -0.368 119.336 119.800 -0.161 0.000 2.319 249 Q HA 0.217 4.560 4.340 0.006 0.000 0.209 249 Q C -0.522 175.400 176.000 -0.131 0.000 0.884 249 Q CA -0.182 55.535 55.803 -0.142 0.000 0.938 249 Q CB 0.335 28.972 28.738 -0.167 0.000 1.098 249 Q HN 0.065 nan 8.270 nan 0.000 0.517 250 K N 0.957 121.274 120.400 -0.139 0.000 3.150 250 K HA -0.200 4.124 4.320 0.006 0.000 0.267 250 K C -1.248 175.288 176.600 -0.106 0.000 1.028 250 K CA 0.397 56.621 56.287 -0.105 0.000 0.753 250 K CB -1.653 30.806 32.500 -0.069 0.000 1.288 250 K HN 0.378 nan 8.250 nan 0.000 0.473 251 N N -0.460 118.150 118.700 -0.149 0.000 2.491 251 N HA 0.344 5.088 4.740 0.006 0.000 0.279 251 N C -0.083 175.356 175.510 -0.118 0.000 1.236 251 N CA -1.062 51.910 53.050 -0.129 0.000 0.982 251 N CB 0.640 39.038 38.487 -0.149 0.000 1.194 251 N HN 0.065 nan 8.380 nan 0.000 0.582 252 R N 0.296 120.733 120.500 -0.104 0.000 2.679 252 R HA 0.223 4.567 4.340 0.006 0.000 0.269 252 R C -0.932 175.323 176.300 -0.075 0.000 1.076 252 R CA -0.476 55.553 56.100 -0.119 0.000 1.160 252 R CB 0.327 30.588 30.300 -0.065 0.000 1.054 252 R HN 0.283 nan 8.270 nan 0.000 0.507 253 L N 4.252 125.409 121.223 -0.109 0.000 2.264 253 L HA 0.261 4.605 4.340 0.006 0.000 0.287 253 L C -0.504 176.436 176.870 0.115 0.000 1.039 253 L CA -0.061 54.794 54.840 0.026 0.000 0.829 253 L CB 1.183 43.153 42.059 -0.148 0.000 1.211 253 L HN 0.524 nan 8.230 nan 0.000 0.427 254 M N 4.137 123.841 119.600 0.173 0.000 2.239 254 M HA 0.253 4.737 4.480 0.006 0.000 0.348 254 M C 1.378 177.863 176.300 0.308 0.000 1.239 254 M CA 0.720 56.120 55.300 0.166 0.000 1.114 254 M CB -0.118 32.544 32.600 0.103 0.000 1.641 254 M HN 0.839 nan 8.290 nan 0.000 0.453 255 G N 2.332 111.300 108.800 0.280 0.000 2.175 255 G HA2 -0.234 3.730 3.960 0.006 0.000 0.244 255 G HA3 -0.234 3.730 3.960 0.006 0.000 0.244 255 G C -0.319 174.747 174.900 0.277 0.000 0.982 255 G CA -0.456 44.866 45.100 0.370 0.000 0.641 255 G HN 0.531 nan 8.290 nan 0.000 0.527 256 F N 0.786 120.720 119.950 -0.026 0.000 2.523 256 F HA 0.690 5.220 4.527 0.006 0.000 0.329 256 F C 0.959 176.712 175.800 -0.080 0.000 1.061 256 F CA 0.267 58.192 58.000 -0.126 0.000 0.967 256 F CB 1.901 40.772 39.000 -0.216 0.000 1.218 256 F HN 1.105 nan 8.300 nan 0.000 0.480 257 G N 1.555 110.386 108.800 0.051 0.000 2.746 257 G HA2 0.149 4.113 3.960 0.006 0.000 0.685 257 G HA3 0.149 4.113 3.960 0.006 0.000 0.685 257 G C -1.775 173.230 174.900 0.174 0.000 1.350 257 G CA -0.564 44.581 45.100 0.075 0.000 0.837 257 G HN 1.216 nan 8.290 nan 0.000 0.564 258 H N -1.422 117.684 119.070 0.060 0.000 3.120 258 H HA 0.489 5.048 4.556 0.006 0.000 0.314 258 H C 1.033 176.391 175.328 0.049 0.000 1.151 258 H CA 0.314 56.410 56.048 0.080 0.000 1.404 258 H CB 0.697 30.560 29.762 0.169 0.000 2.031 258 H HN 0.849 nan 8.280 nan 0.000 0.513 259 R N 2.879 123.249 120.500 -0.217 0.000 2.323 259 R HA 0.100 4.444 4.340 0.006 0.000 0.198 259 R C -0.512 175.786 176.300 -0.004 0.000 0.988 259 R CA 1.650 57.688 56.100 -0.104 0.000 1.041 259 R CB 0.156 30.358 30.300 -0.163 0.000 0.926 259 R HN 0.267 nan 8.270 nan 0.000 0.476 260 V N -1.253 118.766 119.914 0.175 0.000 3.165 260 V HA 0.171 4.295 4.120 0.006 0.000 0.231 260 V C 0.065 176.170 176.094 0.019 0.000 1.365 260 V CA -0.178 62.163 62.300 0.070 0.000 1.286 260 V CB -0.087 31.682 31.823 -0.089 0.000 1.081 260 V HN 0.102 nan 8.190 nan 0.000 0.477 261 Y N 1.652 122.123 120.300 0.286 0.000 2.335 261 Y HA 0.325 4.878 4.550 0.005 0.000 0.331 261 Y C 1.286 177.254 175.900 0.114 0.000 1.094 261 Y CA -0.207 57.925 58.100 0.054 0.000 1.253 261 Y CB 0.882 39.255 38.460 -0.146 0.000 1.203 261 Y HN -0.067 nan 8.280 nan 0.000 0.508 262 K N 1.192 121.754 120.400 0.269 0.000 2.358 262 K HA 0.154 4.478 4.320 0.006 0.000 0.200 262 K C 0.252 176.997 176.600 0.243 0.000 1.030 262 K CA 0.150 56.580 56.287 0.238 0.000 1.097 262 K CB 0.911 33.513 32.500 0.169 0.000 0.862 262 K HN 0.622 nan 8.250 nan 0.000 0.534 263 T N -1.447 113.149 114.554 0.071 0.000 2.838 263 T HA 0.339 4.692 4.350 0.006 0.000 0.292 263 T C -1.136 173.284 174.700 -0.467 0.000 1.113 263 T CA -0.644 61.213 62.100 -0.405 0.000 1.008 263 T CB 0.662 69.373 68.868 -0.262 0.000 1.259 263 T HN 0.047 nan 8.240 nan 0.000 0.520 264 Y N 2.321 122.097 120.300 -0.873 0.000 2.987 264 Y HA 0.074 4.627 4.550 0.006 0.000 0.339 264 Y C 0.942 176.548 175.900 -0.490 0.000 1.272 264 Y CA 0.755 58.565 58.100 -0.484 0.000 1.562 264 Y CB 0.412 38.645 38.460 -0.378 0.000 1.253 264 Y HN 0.554 nan 8.280 nan 0.000 0.604 265 D N 7.918 128.079 120.400 -0.398 0.000 2.348 265 D HA 0.062 4.705 4.640 0.006 0.000 0.253 265 D C -1.657 174.449 176.300 -0.323 0.000 1.161 265 D CA -2.158 51.426 54.000 -0.693 0.000 0.876 265 D CB 1.406 41.906 40.800 -0.500 0.000 1.160 265 D HN 0.286 nan 8.370 nan 0.000 0.459 266 P HA -0.191 nan 4.420 nan 0.000 0.217 266 P C 1.059 178.284 177.300 -0.125 0.000 1.148 266 P CA 1.139 64.114 63.100 -0.209 0.000 0.828 266 P CB 0.056 31.634 31.700 -0.205 0.000 0.783 267 R N -0.586 119.845 120.500 -0.115 0.000 2.276 267 R HA 0.266 4.610 4.340 0.006 0.000 0.196 267 R C 1.930 178.299 176.300 0.115 0.000 0.961 267 R CA 0.926 56.985 56.100 -0.069 0.000 1.024 267 R CB -1.076 29.166 30.300 -0.097 0.000 0.940 267 R HN 0.015 nan 8.270 nan 0.000 0.480 268 A N 2.205 125.122 122.820 0.163 0.000 1.930 268 A HA -0.022 4.302 4.320 0.006 0.000 0.215 268 A C 1.963 179.786 177.584 0.398 0.000 1.176 268 A CA 0.796 53.037 52.037 0.340 0.000 0.632 268 A CB -0.153 18.974 19.000 0.211 0.000 0.819 268 A HN 0.249 nan 8.150 nan 0.000 0.445 269 K N -0.181 120.389 120.400 0.283 0.000 2.009 269 K HA -0.110 4.214 4.320 0.006 0.000 0.210 269 K C 1.826 178.422 176.600 -0.006 0.000 1.049 269 K CA 1.746 58.073 56.287 0.068 0.000 0.929 269 K CB -0.458 31.973 32.500 -0.115 0.000 0.714 269 K HN 0.524 nan 8.250 nan 0.000 0.440 270 I N 0.150 120.683 120.570 -0.062 0.000 2.226 270 I HA -0.255 3.918 4.170 0.006 0.000 0.245 270 I C 2.176 178.210 176.117 -0.139 0.000 1.100 270 I CA 1.368 62.579 61.300 -0.149 0.000 1.374 270 I CB -0.332 37.528 38.000 -0.234 0.000 1.057 270 I HN 0.044 nan 8.210 nan 0.000 0.413 271 F N 1.124 121.039 119.950 -0.058 0.000 2.171 271 F HA -0.234 4.297 4.527 0.006 0.000 0.300 271 F C 2.651 178.402 175.800 -0.081 0.000 1.090 271 F CA 1.482 59.448 58.000 -0.058 0.000 1.293 271 F CB -0.244 38.747 39.000 -0.015 0.000 1.013 271 F HN -0.070 nan 8.300 nan 0.000 0.486 272 K N 0.991 121.416 120.400 0.042 0.000 2.026 272 K HA -0.268 4.056 4.320 0.006 0.000 0.208 272 K C 2.237 178.717 176.600 -0.199 0.000 1.048 272 K CA 1.694 57.791 56.287 -0.318 0.000 0.929 272 K CB -0.227 31.983 32.500 -0.483 0.000 0.713 272 K HN 0.152 nan 8.250 nan 0.000 0.439 273 K N 0.878 121.197 120.400 -0.134 0.000 2.074 273 K HA -0.160 4.164 4.320 0.006 0.000 0.209 273 K C 2.035 178.553 176.600 -0.138 0.000 1.048 273 K CA 1.506 57.714 56.287 -0.132 0.000 0.926 273 K CB -0.134 32.297 32.500 -0.116 0.000 0.713 273 K HN 0.165 nan 8.250 nan 0.000 0.444 274 L N 0.250 121.411 121.223 -0.103 0.000 2.217 274 L HA -0.051 4.292 4.340 0.006 0.000 0.211 274 L C 2.603 179.416 176.870 -0.096 0.000 1.107 274 L CA 0.796 55.588 54.840 -0.080 0.000 0.783 274 L CB -0.452 41.583 42.059 -0.041 0.000 0.919 274 L HN 0.279 nan 8.230 nan 0.000 0.442 275 A N 0.038 122.775 122.820 -0.137 0.000 1.898 275 A HA -0.144 4.180 4.320 0.006 0.000 0.216 275 A C 2.158 179.479 177.584 -0.437 0.000 1.181 275 A CA 1.107 53.014 52.037 -0.218 0.000 0.620 275 A CB -0.458 18.443 19.000 -0.165 0.000 0.819 275 A HN 0.229 nan 8.150 nan 0.000 0.442 276 L N 0.694 121.599 121.223 -0.529 0.000 2.079 276 L HA -0.149 4.195 4.340 0.006 0.000 0.210 276 L C 2.914 179.629 176.870 -0.259 0.000 1.081 276 L CA 2.591 57.148 54.840 -0.473 0.000 0.752 276 L CB -1.431 40.429 42.059 -0.331 0.000 0.896 276 L HN 0.678 nan 8.230 nan 0.000 0.433 277 T N -4.255 110.190 114.554 -0.182 0.000 2.995 277 T HA -0.073 4.280 4.350 0.006 0.000 0.269 277 T C 1.618 176.258 174.700 -0.099 0.000 1.091 277 T CA 0.912 62.942 62.100 -0.117 0.000 1.128 277 T CB -0.207 68.610 68.868 -0.085 0.000 0.891 277 T HN 0.306 nan 8.240 nan 0.000 0.492 278 L N 0.423 121.584 121.223 -0.104 0.000 2.731 278 L HA 0.441 4.785 4.340 0.006 0.000 0.240 278 L C 2.155 178.987 176.870 -0.064 0.000 1.120 278 L CA -0.121 54.680 54.840 -0.065 0.000 0.913 278 L CB -0.300 41.744 42.059 -0.025 0.000 1.213 278 L HN 0.232 nan 8.230 nan 0.000 0.515 279 I N -2.282 118.222 120.570 -0.109 0.000 2.567 279 I HA -0.147 4.027 4.170 0.006 0.000 0.257 279 I C 1.955 178.047 176.117 -0.042 0.000 1.184 279 I CA 1.039 62.297 61.300 -0.070 0.000 1.451 279 I CB -0.387 37.535 38.000 -0.129 0.000 1.089 279 I HN 0.066 nan 8.210 nan 0.000 0.441 280 E N 1.699 121.866 120.200 -0.055 0.000 2.130 280 E HA -0.195 4.159 4.350 0.006 0.000 0.196 280 E C 2.148 178.730 176.600 -0.031 0.000 0.998 280 E CA 1.356 57.732 56.400 -0.040 0.000 0.806 280 E CB -0.265 29.407 29.700 -0.046 0.000 0.738 280 E HN 0.541 nan 8.360 nan 0.000 0.459 281 R N 0.063 120.542 120.500 -0.035 0.000 2.173 281 R HA 0.117 4.461 4.340 0.006 0.000 0.208 281 R C 0.505 176.787 176.300 -0.029 0.000 1.035 281 R CA 0.279 56.355 56.100 -0.039 0.000 1.004 281 R CB -0.841 29.424 30.300 -0.058 0.000 0.917 281 R HN 0.179 nan 8.270 nan 0.000 0.462 282 N N 0.291 118.989 118.700 -0.004 0.000 2.407 282 N HA 0.312 5.056 4.740 0.006 0.000 0.277 282 N C 0.120 175.667 175.510 0.060 0.000 0.995 282 N CA 0.015 53.080 53.050 0.024 0.000 0.903 282 N CB 1.757 40.261 38.487 0.028 0.000 1.218 282 N HN 0.005 nan 8.380 nan 0.000 0.487 283 A N 3.062 125.911 122.820 0.048 0.000 2.014 283 A HA -0.087 4.237 4.320 0.006 0.000 0.218 283 A C 1.545 179.146 177.584 0.029 0.000 1.163 283 A CA 1.079 53.135 52.037 0.030 0.000 0.652 283 A CB -0.081 18.926 19.000 0.011 0.000 0.808 283 A HN 0.772 nan 8.150 nan 0.000 0.449 284 D N 0.220 120.685 120.400 0.109 0.000 2.103 284 D HA -0.040 4.604 4.640 0.006 0.000 0.199 284 D C 2.331 178.727 176.300 0.160 0.000 0.978 284 D CA 1.403 55.468 54.000 0.107 0.000 0.829 284 D CB -0.269 40.789 40.800 0.429 0.000 0.981 284 D HN 0.372 nan 8.370 nan 0.000 0.464 285 A N 1.545 124.620 122.820 0.424 0.000 1.883 285 A HA -0.247 4.077 4.320 0.006 0.000 0.217 285 A C 2.184 179.921 177.584 0.255 0.000 1.186 285 A CA 2.176 54.499 52.037 0.477 0.000 0.624 285 A CB -0.634 18.626 19.000 0.434 0.000 0.822 285 A HN 0.246 nan 8.150 nan 0.000 0.444 286 R N -0.502 120.076 120.500 0.129 0.000 2.092 286 R HA -0.104 4.240 4.340 0.006 0.000 0.231 286 R C 2.306 178.626 176.300 0.034 0.000 1.119 286 R CA 1.615 57.770 56.100 0.092 0.000 0.970 286 R CB -0.374 29.953 30.300 0.044 0.000 0.864 286 R HN 0.488 nan 8.270 nan 0.000 0.440 287 R N -0.428 120.009 120.500 -0.104 0.000 2.091 287 R HA -0.174 4.170 4.340 0.006 0.000 0.238 287 R C 1.758 177.878 176.300 -0.300 0.000 1.136 287 R CA 2.075 58.025 56.100 -0.250 0.000 0.959 287 R CB -0.403 29.655 30.300 -0.403 0.000 0.856 287 R HN 0.413 nan 8.270 nan 0.000 0.437 288 Y N -1.261 119.003 120.300 -0.059 0.000 2.293 288 Y HA -0.170 4.384 4.550 0.006 0.000 0.291 288 Y C 1.976 177.692 175.900 -0.306 0.000 1.137 288 Y CA 0.679 58.640 58.100 -0.232 0.000 1.202 288 Y CB -0.227 38.069 38.460 -0.273 0.000 0.990 288 Y HN 0.105 nan 8.280 nan 0.000 0.537 289 F N 1.595 121.498 119.950 -0.079 0.000 2.134 289 F HA -0.195 4.335 4.527 0.006 0.000 0.299 289 F C 2.087 177.835 175.800 -0.086 0.000 1.097 289 F CA 1.608 59.568 58.000 -0.068 0.000 1.264 289 F CB -0.244 38.763 39.000 0.012 0.000 1.001 289 F HN 0.074 nan 8.300 nan 0.000 0.479 290 E N 0.292 120.450 120.200 -0.070 0.000 2.077 290 E HA -0.212 4.142 4.350 0.006 0.000 0.193 290 E C 2.422 178.890 176.600 -0.221 0.000 0.989 290 E CA 1.712 58.031 56.400 -0.136 0.000 0.800 290 E CB -0.475 29.196 29.700 -0.048 0.000 0.746 290 E HN 0.471 nan 8.360 nan 0.000 0.452 291 I N 1.758 122.182 120.570 -0.243 0.000 2.142 291 I HA -0.262 3.911 4.170 0.006 0.000 0.240 291 I C 2.717 178.611 176.117 -0.373 0.000 1.078 291 I CA 1.144 62.290 61.300 -0.256 0.000 1.343 291 I CB -0.391 37.477 38.000 -0.221 0.000 1.046 291 I HN 0.058 nan 8.210 nan 0.000 0.405 292 A N -0.056 122.334 122.820 -0.718 0.000 1.908 292 A HA -0.314 4.009 4.320 0.006 0.000 0.218 292 A C 2.306 179.725 177.584 -0.274 0.000 1.181 292 A CA 2.047 53.563 52.037 -0.869 0.000 0.627 292 A CB -0.816 17.298 19.000 -1.477 0.000 0.818 292 A HN 0.543 nan 8.150 nan 0.000 0.445 293 Q N -0.414 119.153 119.800 -0.388 0.000 2.226 293 Q HA -0.163 4.181 4.340 0.006 0.000 0.204 293 Q C 1.819 177.767 176.000 -0.087 0.000 0.975 293 Q CA 1.528 57.193 55.803 -0.231 0.000 0.866 293 Q CB -0.061 28.372 28.738 -0.509 0.000 0.915 293 Q HN 0.658 nan 8.270 nan 0.000 0.440 294 K N -0.143 120.192 120.400 -0.109 0.000 2.155 294 K HA -0.106 4.218 4.320 0.006 0.000 0.203 294 K C 2.007 178.568 176.600 -0.066 0.000 1.052 294 K CA 0.485 56.727 56.287 -0.076 0.000 0.948 294 K CB 0.006 32.460 32.500 -0.077 0.000 0.728 294 K HN 0.175 nan 8.250 nan 0.000 0.448 295 L N 2.101 123.324 121.223 0.001 0.000 2.027 295 L HA -0.162 4.182 4.340 0.006 0.000 0.206 295 L C 2.438 179.321 176.870 0.022 0.000 1.074 295 L CA 1.748 56.628 54.840 0.067 0.000 0.745 295 L CB -0.582 41.656 42.059 0.297 0.000 0.898 295 L HN 0.222 nan 8.230 nan 0.000 0.433 296 E N -0.696 119.604 120.200 0.167 0.000 2.085 296 E HA -0.306 4.048 4.350 0.006 0.000 0.194 296 E C 2.075 178.751 176.600 0.126 0.000 0.994 296 E CA 1.662 58.177 56.400 0.190 0.000 0.801 296 E CB -0.217 29.662 29.700 0.300 0.000 0.743 296 E HN 0.628 nan 8.360 nan 0.000 0.453 297 E N 0.391 120.611 120.200 0.034 0.000 2.072 297 E HA -0.182 4.172 4.350 0.006 0.000 0.191 297 E C 2.317 178.834 176.600 -0.138 0.000 0.985 297 E CA 1.014 57.405 56.400 -0.014 0.000 0.801 297 E CB -0.090 29.593 29.700 -0.028 0.000 0.750 297 E HN 0.394 nan 8.360 nan 0.000 0.452 298 L N 0.151 121.181 121.223 -0.321 0.000 2.083 298 L HA -0.090 4.254 4.340 0.006 0.000 0.209 298 L C 2.620 179.099 176.870 -0.651 0.000 1.083 298 L CA 1.161 55.587 54.840 -0.691 0.000 0.752 298 L CB -0.542 40.765 42.059 -1.254 0.000 0.899 298 L HN 0.281 nan 8.230 nan 0.000 0.433 299 G N 0.078 108.645 108.800 -0.388 0.000 2.403 299 G HA2 -0.155 3.808 3.960 0.006 0.000 0.216 299 G HA3 -0.155 3.808 3.960 0.006 0.000 0.216 299 G C 1.599 176.538 174.900 0.066 0.000 1.154 299 G CA 0.345 45.320 45.100 -0.207 0.000 0.784 299 G HN 0.244 nan 8.290 nan 0.000 0.538 300 I N 0.409 121.075 120.570 0.160 0.000 2.315 300 I HA -0.111 4.063 4.170 0.006 0.000 0.248 300 I C 2.742 178.870 176.117 0.017 0.000 1.117 300 I CA 1.016 62.408 61.300 0.152 0.000 1.404 300 I CB -0.012 38.105 38.000 0.194 0.000 1.071 300 I HN 0.090 nan 8.210 nan 0.000 0.419 301 K N 0.016 120.387 120.400 -0.049 0.000 2.057 301 K HA -0.240 4.083 4.320 0.006 0.000 0.207 301 K C 2.153 178.679 176.600 -0.123 0.000 1.049 301 K CA 1.299 57.541 56.287 -0.074 0.000 0.931 301 K CB -0.211 32.230 32.500 -0.099 0.000 0.714 301 K HN 0.148 nan 8.250 nan 0.000 0.440 302 Q N 0.204 119.862 119.800 -0.236 0.000 2.046 302 Q HA -0.059 4.284 4.340 0.006 0.000 0.200 302 Q C 1.298 177.011 176.000 -0.478 0.000 0.975 302 Q CA 1.774 57.309 55.803 -0.447 0.000 0.836 302 Q CB 0.078 28.326 28.738 -0.818 0.000 0.896 302 Q HN 0.356 nan 8.270 nan 0.000 0.428 303 F N -1.230 118.723 119.950 0.006 0.000 2.727 303 F HA 0.203 4.733 4.527 0.006 0.000 0.302 303 F C 2.167 177.901 175.800 -0.110 0.000 1.107 303 F CA 0.172 58.159 58.000 -0.022 0.000 1.277 303 F CB 0.007 39.023 39.000 0.026 0.000 1.079 303 F HN 0.052 nan 8.300 nan 0.000 0.594 304 S N 0.262 115.932 115.700 -0.050 0.000 2.400 304 S HA -0.239 4.234 4.470 0.006 0.000 0.232 304 S C 2.104 176.670 174.600 -0.056 0.000 1.025 304 S CA 1.460 59.477 58.200 -0.304 0.000 0.993 304 S CB -1.079 61.960 63.200 -0.267 0.000 0.808 304 S HN 0.414 nan 8.310 nan 0.000 0.478 305 S N 2.315 118.025 115.700 0.017 0.000 2.442 305 S HA -0.024 4.450 4.470 0.006 0.000 0.236 305 S C 1.371 176.012 174.600 0.069 0.000 1.007 305 S CA 0.670 58.901 58.200 0.052 0.000 0.965 305 S CB -0.550 62.674 63.200 0.039 0.000 0.773 305 S HN 0.740 nan 8.310 nan 0.000 0.504 306 K N 0.836 121.284 120.400 0.081 0.000 2.410 306 K HA 0.373 4.697 4.320 0.006 0.000 0.200 306 K C 1.038 177.696 176.600 0.095 0.000 1.023 306 K CA 0.245 56.588 56.287 0.093 0.000 1.149 306 K CB 0.055 32.626 32.500 0.119 0.000 0.859 306 K HN 0.442 nan 8.250 nan 0.000 0.514 307 G N 2.049 110.908 108.800 0.098 0.000 2.153 307 G HA2 -0.272 3.691 3.960 0.006 0.000 0.252 307 G HA3 -0.272 3.691 3.960 0.006 0.000 0.252 307 G C -0.051 174.933 174.900 0.141 0.000 0.994 307 G CA -0.080 45.123 45.100 0.171 0.000 0.698 307 G HN 0.307 nan 8.290 nan 0.000 0.521 308 I N 0.463 121.028 120.570 -0.008 0.000 2.312 308 I HA 0.581 4.755 4.170 0.006 0.000 0.290 308 I C 0.083 176.081 176.117 -0.198 0.000 1.008 308 I CA -0.925 60.378 61.300 0.005 0.000 1.226 308 I CB 0.758 38.766 38.000 0.013 0.000 1.371 308 I HN 0.108 nan 8.210 nan 0.000 0.468 309 Y N 6.603 126.837 120.300 -0.110 0.000 2.598 309 Y HA 0.505 5.059 4.550 0.006 0.000 0.340 309 Y C -2.249 173.001 175.900 -1.083 0.000 1.038 309 Y CA -2.752 55.047 58.100 -0.503 0.000 1.100 309 Y CB 1.242 39.493 38.460 -0.347 0.000 1.281 309 Y HN 0.371 nan 8.280 nan 0.000 0.488 310 P HA 0.037 nan 4.420 nan 0.000 0.267 310 P C -1.222 175.663 177.300 -0.691 0.000 1.205 310 P CA -0.007 62.233 63.100 -1.432 0.000 0.765 310 P CB 0.287 31.223 31.700 -1.274 0.000 0.828 311 N N 0.191 118.697 118.700 -0.325 0.000 2.530 311 N HA 0.221 4.965 4.740 0.006 0.000 0.283 311 N C 1.057 176.580 175.510 0.023 0.000 1.238 311 N CA -0.694 52.304 53.050 -0.087 0.000 0.971 311 N CB -0.612 37.948 38.487 0.121 0.000 1.195 311 N HN 0.144 nan 8.380 nan 0.000 0.583 312 T N -1.446 113.156 114.554 0.080 0.000 2.869 312 T HA -0.133 4.221 4.350 0.006 0.000 0.270 312 T C 0.193 174.936 174.700 0.073 0.000 1.082 312 T CA 1.415 63.587 62.100 0.121 0.000 1.123 312 T CB -0.705 68.249 68.868 0.144 0.000 0.856 312 T HN 0.476 nan 8.240 nan 0.000 0.499 313 D N -0.305 120.178 120.400 0.137 0.000 2.340 313 D HA 0.059 4.703 4.640 0.006 0.000 0.220 313 D C 1.287 177.658 176.300 0.119 0.000 1.039 313 D CA 0.057 54.123 54.000 0.109 0.000 0.866 313 D CB -0.138 40.750 40.800 0.146 0.000 0.913 313 D HN 0.424 nan 8.370 nan 0.000 0.523 314 F N -0.058 119.873 119.950 -0.031 0.000 2.259 314 F HA -0.102 4.430 4.527 0.007 0.000 0.298 314 F C 1.278 176.992 175.800 -0.143 0.000 1.088 314 F CA 1.165 59.120 58.000 -0.074 0.000 1.358 314 F CB 0.087 38.967 39.000 -0.200 0.000 1.040 314 F HN -0.082 nan 8.300 nan 0.000 0.505 315 Y N -1.675 118.697 120.300 0.120 0.000 2.453 315 Y HA 0.073 4.627 4.550 0.006 0.000 0.247 315 Y C 2.383 178.150 175.900 -0.221 0.000 1.124 315 Y CA 0.316 58.441 58.100 0.042 0.000 1.243 315 Y CB -0.063 38.518 38.460 0.202 0.000 1.213 315 Y HN 0.020 nan 8.280 nan 0.000 0.523 316 S N -0.663 114.744 115.700 -0.488 0.000 2.428 316 S HA -0.080 4.393 4.470 0.006 0.000 0.230 316 S C 2.118 176.104 174.600 -1.022 0.000 1.014 316 S CA 1.113 58.575 58.200 -1.231 0.000 0.957 316 S CB -0.645 61.446 63.200 -1.847 0.000 0.784 316 S HN 0.410 nan 8.310 nan 0.000 0.499 317 G N 1.849 110.301 108.800 -0.580 0.000 2.394 317 G HA2 0.017 3.981 3.960 0.006 0.000 0.215 317 G HA3 0.017 3.981 3.960 0.006 0.000 0.215 317 G C 1.398 176.139 174.900 -0.264 0.000 1.165 317 G CA 0.741 45.365 45.100 -0.793 0.000 0.784 317 G HN 0.538 nan 8.290 nan 0.000 0.535 318 I N 0.460 121.160 120.570 0.218 0.000 2.163 318 I HA -0.192 3.982 4.170 0.006 0.000 0.243 318 I C 2.811 179.074 176.117 0.243 0.000 1.085 318 I CA 0.631 62.181 61.300 0.416 0.000 1.347 318 I CB -0.198 38.072 38.000 0.450 0.000 1.044 318 I HN 0.033 nan 8.210 nan 0.000 0.408 319 V N 0.748 120.692 119.914 0.050 0.000 2.255 319 V HA -0.330 3.794 4.120 0.006 0.000 0.247 319 V C 2.222 178.408 176.094 0.153 0.000 1.051 319 V CA 2.164 64.492 62.300 0.046 0.000 1.018 319 V CB -0.783 31.029 31.823 -0.018 0.000 0.641 319 V HN 0.314 nan 8.190 nan 0.000 0.445 320 F N -1.497 118.475 119.950 0.037 0.000 2.134 320 F HA -0.236 4.295 4.527 0.006 0.000 0.299 320 F C 2.443 178.382 175.800 0.231 0.000 1.097 320 F CA 1.924 59.988 58.000 0.106 0.000 1.264 320 F CB -0.435 38.442 39.000 -0.205 0.000 1.001 320 F HN 0.158 nan 8.300 nan 0.000 0.479 321 Y N 0.967 121.414 120.300 0.246 0.000 2.163 321 Y HA -0.195 4.359 4.550 0.006 0.000 0.288 321 Y C 2.377 178.393 175.900 0.193 0.000 1.136 321 Y CA 1.088 59.341 58.100 0.255 0.000 1.147 321 Y CB -0.652 37.957 38.460 0.248 0.000 0.987 321 Y HN -0.026 nan 8.280 nan 0.000 0.509 322 A N -0.101 122.880 122.820 0.268 0.000 2.070 322 A HA -0.119 4.204 4.320 0.006 0.000 0.220 322 A C 2.007 179.583 177.584 -0.013 0.000 1.159 322 A CA 1.632 53.740 52.037 0.119 0.000 0.656 322 A CB -1.068 18.018 19.000 0.144 0.000 0.800 322 A HN 0.554 nan 8.150 nan 0.000 0.453 323 L N -1.819 119.422 121.223 0.030 0.000 2.554 323 L HA 0.223 4.567 4.340 0.006 0.000 0.226 323 L C 1.681 178.270 176.870 -0.469 0.000 1.137 323 L CA 0.600 55.383 54.840 -0.095 0.000 0.863 323 L CB -0.120 42.035 42.059 0.159 0.000 0.985 323 L HN 0.544 nan 8.230 nan 0.000 0.451 324 G N -0.761 107.775 108.800 -0.439 0.000 2.192 324 G HA2 -0.234 3.730 3.960 0.006 0.000 0.193 324 G HA3 -0.234 3.730 3.960 0.006 0.000 0.193 324 G C 0.075 174.765 174.900 -0.351 0.000 0.999 324 G CA -0.709 44.020 45.100 -0.620 0.000 0.659 324 G HN 0.146 nan 8.290 nan 0.000 0.503 325 F N 2.954 122.922 119.950 0.031 0.000 2.410 325 F HA 0.488 5.018 4.527 0.006 0.000 0.348 325 F C -1.138 174.604 175.800 -0.097 0.000 1.106 325 F CA -2.031 55.902 58.000 -0.113 0.000 1.163 325 F CB 1.255 40.203 39.000 -0.087 0.000 1.129 325 F HN -0.115 nan 8.300 nan 0.000 0.516 326 P HA 0.033 nan 4.420 nan 0.000 0.274 326 P C 0.798 177.851 177.300 -0.411 0.000 1.237 326 P CA -0.213 62.756 63.100 -0.218 0.000 0.793 326 P CB 1.131 32.566 31.700 -0.443 0.000 0.977 327 V N 1.315 120.922 119.914 -0.510 0.000 2.380 327 V HA -0.284 3.840 4.120 0.006 0.000 0.251 327 V C 2.191 177.787 176.094 -0.830 0.000 1.063 327 V CA 2.341 63.937 62.300 -1.174 0.000 1.055 327 V CB -2.003 29.375 31.823 -0.742 0.000 0.657 327 V HN 0.636 nan 8.190 nan 0.000 0.455 328 Y N -1.861 118.257 120.300 -0.303 0.000 2.716 328 Y HA 0.050 4.604 4.550 0.006 0.000 0.302 328 Y C 1.831 177.663 175.900 -0.112 0.000 1.160 328 Y CA 0.651 58.648 58.100 -0.171 0.000 1.362 328 Y CB -0.586 37.837 38.460 -0.061 0.000 0.988 328 Y HN 0.178 nan 8.280 nan 0.000 0.546 329 M N -1.323 118.173 119.600 -0.173 0.000 2.306 329 M HA 0.130 4.613 4.480 0.006 0.000 0.292 329 M C 0.620 176.921 176.300 0.001 0.000 1.018 329 M CA -0.061 55.215 55.300 -0.040 0.000 1.007 329 M CB -0.309 32.185 32.600 -0.177 0.000 1.510 329 M HN 0.247 nan 8.290 nan 0.000 0.537 330 F N 1.387 121.267 119.950 -0.117 0.000 2.065 330 F HA -0.157 4.374 4.527 0.006 0.000 0.298 330 F C 2.524 178.283 175.800 -0.068 0.000 1.112 330 F CA 1.500 59.461 58.000 -0.065 0.000 1.212 330 F CB -1.972 37.090 39.000 0.102 0.000 0.975 330 F HN 0.146 nan 8.300 nan 0.000 0.476 331 T N 0.295 114.937 114.554 0.148 0.000 2.720 331 T HA -0.147 4.206 4.350 0.006 0.000 0.268 331 T C 2.221 176.964 174.700 0.071 0.000 1.037 331 T CA 1.438 63.577 62.100 0.065 0.000 1.144 331 T CB -0.670 68.197 68.868 -0.002 0.000 0.864 331 T HN 0.284 nan 8.240 nan 0.000 0.444 332 A N 0.909 123.741 122.820 0.020 0.000 2.015 332 A HA 0.078 4.401 4.320 0.006 0.000 0.219 332 A C 2.204 179.706 177.584 -0.137 0.000 1.163 332 A CA 1.004 53.032 52.037 -0.016 0.000 0.646 332 A CB -0.669 18.326 19.000 -0.007 0.000 0.806 332 A HN 0.503 nan 8.150 nan 0.000 0.448 333 L N -2.250 118.807 121.223 -0.276 0.000 2.179 333 L HA -0.014 4.330 4.340 0.006 0.000 0.208 333 L C 2.340 179.035 176.870 -0.291 0.000 1.096 333 L CA 0.956 55.497 54.840 -0.498 0.000 0.779 333 L CB -0.478 40.923 42.059 -1.097 0.000 0.922 333 L HN 0.517 nan 8.230 nan 0.000 0.443 334 F N 1.316 121.093 119.950 -0.289 0.000 2.075 334 F HA -0.208 4.323 4.527 0.006 0.000 0.297 334 F C 2.485 178.096 175.800 -0.315 0.000 1.113 334 F CA 1.412 59.196 58.000 -0.360 0.000 1.218 334 F CB -0.231 38.501 39.000 -0.446 0.000 0.984 334 F HN -0.023 nan 8.300 nan 0.000 0.472 335 A N 0.706 123.485 122.820 -0.068 0.000 1.940 335 A HA -0.199 4.125 4.320 0.006 0.000 0.219 335 A C 2.115 179.541 177.584 -0.264 0.000 1.176 335 A CA 1.791 53.753 52.037 -0.125 0.000 0.631 335 A CB -1.343 17.755 19.000 0.164 0.000 0.814 335 A HN 0.562 nan 8.150 nan 0.000 0.446 336 L N -0.077 121.008 121.223 -0.230 0.000 2.012 336 L HA -0.130 4.213 4.340 0.006 0.000 0.210 336 L C 2.583 179.294 176.870 -0.265 0.000 1.073 336 L CA 2.787 57.493 54.840 -0.225 0.000 0.748 336 L CB -0.955 40.900 42.059 -0.339 0.000 0.891 336 L HN 0.371 nan 8.230 nan 0.000 0.431 337 S N -0.848 114.640 115.700 -0.353 0.000 2.345 337 S HA -0.212 4.262 4.470 0.006 0.000 0.219 337 S C 2.251 176.609 174.600 -0.404 0.000 1.031 337 S CA 1.078 59.084 58.200 -0.323 0.000 0.984 337 S CB -0.420 62.664 63.200 -0.193 0.000 0.874 337 S HN 0.500 nan 8.310 nan 0.000 0.451 338 R N 1.184 121.208 120.500 -0.792 0.000 2.200 338 R HA -0.020 4.324 4.340 0.006 0.000 0.234 338 R C 2.039 177.714 176.300 -1.043 0.000 1.127 338 R CA 2.073 57.538 56.100 -1.058 0.000 0.989 338 R CB -1.591 27.750 30.300 -1.600 0.000 0.869 338 R HN 0.483 nan 8.270 nan 0.000 0.459 339 T N 1.175 115.315 114.554 -0.690 0.000 2.685 339 T HA -0.217 4.137 4.350 0.006 0.000 0.268 339 T C 1.551 176.204 174.700 -0.077 0.000 1.034 339 T CA 1.541 63.538 62.100 -0.171 0.000 1.149 339 T CB -0.362 68.508 68.868 0.003 0.000 0.860 339 T HN 0.223 nan 8.240 nan 0.000 0.449 340 L N 1.339 122.493 121.223 -0.114 0.000 2.017 340 L HA 0.062 4.406 4.340 0.006 0.000 0.208 340 L C 2.588 179.406 176.870 -0.087 0.000 1.073 340 L CA 2.273 57.062 54.840 -0.085 0.000 0.745 340 L CB -1.300 40.713 42.059 -0.075 0.000 0.894 340 L HN 0.272 nan 8.230 nan 0.000 0.432 341 G N -1.062 107.655 108.800 -0.138 0.000 2.459 341 G HA2 -0.301 3.663 3.960 0.006 0.000 0.217 341 G HA3 -0.301 3.663 3.960 0.006 0.000 0.217 341 G C 1.272 176.302 174.900 0.216 0.000 1.183 341 G CA 0.864 45.939 45.100 -0.042 0.000 0.776 341 G HN 0.487 nan 8.290 nan 0.000 0.552 342 W N 0.876 122.259 121.300 0.139 0.000 2.321 342 W HA 0.006 4.670 4.660 0.006 0.000 0.306 342 W C 2.608 179.196 176.519 0.115 0.000 1.217 342 W CA 0.599 58.028 57.345 0.140 0.000 1.257 342 W CB -1.187 28.320 29.460 0.078 0.000 1.145 342 W HN 0.167 nan 8.180 nan 0.000 0.509 343 L N -0.367 121.032 121.223 0.293 0.000 2.156 343 L HA -0.114 4.230 4.340 0.006 0.000 0.208 343 L C 2.595 179.540 176.870 0.124 0.000 1.095 343 L CA 1.182 56.121 54.840 0.165 0.000 0.770 343 L CB -1.182 40.911 42.059 0.057 0.000 0.914 343 L HN -0.130 nan 8.230 nan 0.000 0.439 344 A N -0.954 121.903 122.820 0.063 0.000 1.898 344 A HA -0.196 4.128 4.320 0.006 0.000 0.216 344 A C 2.135 179.721 177.584 0.005 0.000 1.181 344 A CA 1.117 53.138 52.037 -0.028 0.000 0.620 344 A CB -0.646 18.268 19.000 -0.143 0.000 0.819 344 A HN 0.369 nan 8.150 nan 0.000 0.442 345 H N -0.865 118.276 119.070 0.118 0.000 2.321 345 H HA -0.092 4.468 4.556 0.006 0.000 0.300 345 H C 2.110 177.533 175.328 0.158 0.000 1.087 345 H CA 1.833 57.959 56.048 0.131 0.000 1.319 345 H CB -0.213 29.634 29.762 0.142 0.000 1.379 345 H HN 0.394 nan 8.280 nan 0.000 0.501 346 I N 0.773 121.525 120.570 0.303 0.000 2.113 346 I HA -0.229 3.944 4.170 0.006 0.000 0.238 346 I C 2.666 178.961 176.117 0.295 0.000 1.070 346 I CA 0.963 62.435 61.300 0.286 0.000 1.332 346 I CB -0.728 37.458 38.000 0.310 0.000 1.044 346 I HN 0.105 nan 8.210 nan 0.000 0.402 347 I N 0.076 120.839 120.570 0.322 0.000 2.091 347 I HA -0.366 3.808 4.170 0.006 0.000 0.239 347 I C 2.572 178.788 176.117 0.164 0.000 1.061 347 I CA 1.844 63.333 61.300 0.315 0.000 1.317 347 I CB -0.448 37.672 38.000 0.200 0.000 1.031 347 I HN 0.335 nan 8.210 nan 0.000 0.401 348 E N 0.062 120.334 120.200 0.120 0.000 2.048 348 E HA -0.340 4.014 4.350 0.006 0.000 0.202 348 E C 2.283 178.952 176.600 0.114 0.000 1.021 348 E CA 2.044 58.496 56.400 0.086 0.000 0.825 348 E CB -0.310 29.428 29.700 0.063 0.000 0.756 348 E HN 0.441 nan 8.360 nan 0.000 0.454 349 Y N 0.994 121.317 120.300 0.039 0.000 2.014 349 Y HA -0.290 4.264 4.550 0.006 0.000 0.270 349 Y C 2.277 178.168 175.900 -0.015 0.000 1.145 349 Y CA 1.997 60.104 58.100 0.012 0.000 1.106 349 Y CB -0.736 37.729 38.460 0.008 0.000 0.968 349 Y HN -0.055 nan 8.280 nan 0.000 0.484 350 V N 0.180 120.027 119.914 -0.112 0.000 2.568 350 V HA -0.275 3.849 4.120 0.006 0.000 0.253 350 V C 2.172 178.149 176.094 -0.196 0.000 1.072 350 V CA 2.263 64.397 62.300 -0.277 0.000 1.084 350 V CB -0.696 30.658 31.823 -0.782 0.000 0.676 350 V HN 0.445 nan 8.190 nan 0.000 0.469 351 E N -0.303 119.849 120.200 -0.081 0.000 2.216 351 E HA -0.062 4.292 4.350 0.006 0.000 0.192 351 E C 1.985 178.559 176.600 -0.044 0.000 0.973 351 E CA 0.694 57.078 56.400 -0.027 0.000 0.851 351 E CB 0.235 29.957 29.700 0.037 0.000 0.804 351 E HN 0.681 nan 8.360 nan 0.000 0.477 352 E N -0.699 119.468 120.200 -0.056 0.000 2.485 352 E HA 0.057 4.410 4.350 0.006 0.000 0.213 352 E C -0.077 176.472 176.600 -0.086 0.000 0.923 352 E CA 0.107 56.475 56.400 -0.053 0.000 1.054 352 E CB 0.848 30.534 29.700 -0.024 0.000 1.077 352 E HN 0.168 nan 8.360 nan 0.000 0.509 353 Q N 0.029 119.729 119.800 -0.167 0.000 2.706 353 Q HA 0.177 4.520 4.340 0.006 0.000 0.335 353 Q C -0.908 174.799 176.000 -0.488 0.000 0.796 353 Q CA -0.428 55.241 55.803 -0.224 0.000 1.046 353 Q CB -0.286 28.374 28.738 -0.130 0.000 1.448 353 Q HN 0.081 nan 8.270 nan 0.000 0.385 354 H N 1.701 120.480 119.070 -0.484 0.000 2.767 354 H HA 0.429 4.988 4.556 0.006 0.000 0.316 354 H C -1.036 174.081 175.328 -0.351 0.000 1.059 354 H CA 0.443 56.142 56.048 -0.581 0.000 1.461 354 H CB 0.766 30.297 29.762 -0.385 0.000 1.475 354 H HN 0.402 nan 8.280 nan 0.000 0.531 355 R N 4.875 124.788 120.500 -0.978 0.000 2.548 355 R HA 0.250 4.594 4.340 0.006 0.000 0.280 355 R C -1.428 174.585 176.300 -0.479 0.000 1.061 355 R CA -1.117 54.674 56.100 -0.514 0.000 0.915 355 R CB 1.075 31.260 30.300 -0.193 0.000 1.210 355 R HN 0.612 nan 8.270 nan 0.000 0.442 356 L N 4.376 125.422 121.223 -0.295 0.000 2.483 356 L HA 0.313 4.656 4.340 0.006 0.000 0.275 356 L C -0.749 176.090 176.870 -0.051 0.000 1.220 356 L CA 0.621 55.396 54.840 -0.109 0.000 0.833 356 L CB 0.516 42.570 42.059 -0.009 0.000 1.102 356 L HN 0.617 nan 8.230 nan 0.000 0.490 357 I N 4.901 125.459 120.570 -0.020 0.000 2.307 357 I HA 0.350 4.524 4.170 0.006 0.000 0.289 357 I C -0.307 175.800 176.117 -0.017 0.000 1.021 357 I CA -0.312 60.975 61.300 -0.021 0.000 1.224 357 I CB 0.255 38.230 38.000 -0.043 0.000 1.376 357 I HN 0.661 nan 8.210 nan 0.000 0.470 358 R N 6.223 126.715 120.500 -0.013 0.000 2.607 358 R HA 0.497 4.840 4.340 0.006 0.000 0.278 358 R C -2.660 173.636 176.300 -0.008 0.000 1.637 358 R CA -1.373 54.722 56.100 -0.008 0.000 1.325 358 R CB 0.067 30.365 30.300 -0.003 0.000 1.211 358 R HN 0.276 nan 8.270 nan 0.000 0.565 359 P HA 0.146 nan 4.420 nan 0.000 0.296 359 P C -0.875 176.424 177.300 -0.002 0.000 1.295 359 P CA -0.594 62.501 63.100 -0.009 0.000 0.754 359 P CB 0.700 32.392 31.700 -0.014 0.000 1.311 360 R N -1.127 119.373 120.500 0.000 0.000 2.744 360 R HA 0.686 5.029 4.340 0.006 0.000 0.279 360 R C -1.521 174.786 176.300 0.011 0.000 0.977 360 R CA -0.801 55.304 56.100 0.008 0.000 0.906 360 R CB 1.822 32.127 30.300 0.009 0.000 1.197 360 R HN 0.582 nan 8.270 nan 0.000 0.463 361 A N 3.463 126.296 122.820 0.022 0.000 2.325 361 A HA 0.523 4.846 4.320 0.006 0.000 0.333 361 A C -1.336 176.275 177.584 0.044 0.000 1.155 361 A CA -0.738 51.315 52.037 0.028 0.000 0.814 361 A CB 1.281 20.302 19.000 0.036 0.000 1.206 361 A HN 0.566 nan 8.150 nan 0.000 0.482 362 L N 2.113 123.358 121.223 0.037 0.000 2.265 362 L HA 0.389 4.733 4.340 0.006 0.000 0.289 362 L C -0.688 176.219 176.870 0.062 0.000 1.033 362 L CA -0.338 54.530 54.840 0.047 0.000 0.814 362 L CB 0.560 42.629 42.059 0.016 0.000 1.203 362 L HN 0.652 nan 8.230 nan 0.000 0.423 363 Y N 5.622 125.923 120.300 0.001 0.000 2.465 363 Y HA 0.463 5.016 4.550 0.006 0.000 0.331 363 Y C -0.049 175.852 175.900 0.002 0.000 1.102 363 Y CA 0.179 58.280 58.100 0.002 0.000 1.358 363 Y CB 0.702 39.166 38.460 0.006 0.000 1.213 363 Y HN 0.489 nan 8.280 nan 0.000 0.525 364 V N 2.998 122.455 119.914 -0.761 0.000 3.156 364 V HA 1.035 5.158 4.120 0.006 0.000 0.311 364 V C 0.200 175.838 176.094 -0.761 0.000 1.208 364 V CA -0.548 61.444 62.300 -0.514 0.000 1.063 364 V CB 1.106 32.773 31.823 -0.259 0.000 1.098 364 V HN 1.473 nan 8.190 nan 0.000 0.452 365 G N 0.738 109.333 108.800 -0.342 0.000 2.829 365 G HA2 -0.026 3.938 3.960 0.006 0.000 0.628 365 G HA3 -0.026 3.938 3.960 0.006 0.000 0.628 365 G C -2.661 172.214 174.900 -0.042 0.000 1.412 365 G CA -0.242 44.726 45.100 -0.221 0.000 0.864 365 G HN 1.119 nan 8.290 nan 0.000 0.544 366 P HA 0.291 nan 4.420 nan 0.000 0.275 366 P C 0.556 178.022 177.300 0.276 0.000 1.227 366 P CA -0.015 63.175 63.100 0.151 0.000 0.781 366 P CB 1.092 32.833 31.700 0.067 0.000 0.906 367 E N 0.997 121.333 120.200 0.228 0.000 2.152 367 E HA -0.094 4.260 4.350 0.006 0.000 0.192 367 E C 0.135 176.842 176.600 0.178 0.000 0.983 367 E CA 1.185 57.685 56.400 0.168 0.000 0.818 367 E CB -0.025 29.752 29.700 0.129 0.000 0.758 367 E HN 0.495 nan 8.360 nan 0.000 0.467 368 Y N 0.000 120.322 120.300 0.036 0.000 2.660 368 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 368 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758