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 1fi4_1_A DATA FIRST_RESID 3 DATA SEQUENCE VYTASVTAPV NIATLKYWGK RDTKLNLPTN SSISVTLSQD DLRTLTSAAT DATA SEQUENCE APEFERDTLW LNGEPHSIDN ERTQNCLRDL RQLRKEXESK DASLPTLSQW DATA SEQUENCE KLHIVSENNF PTAAGLASSA AGFAALVSAI AKLYQLPQST SEISRIARKG DATA SEQUENCE SGSACRSLFG GYVAWEXGKA EDGHDSXAVQ IADSSDWPQX KACVLVVSDI DATA SEQUENCE KKDVSSTQGX QLTVATSELF KERIEHVVPK RFEVXRKAIV EKDFATFAKE DATA SEQUENCE TXXDSNSFHA TCLDSFPPIF YXNDTSKRII SWCHTINQFY GETIVAYTFD DATA SEQUENCE AGPNAVLYYL AENESKLFAF IYKLFGSVPG WDKKFTTEQL EAFNHQFESS DATA SEQUENCE NFTARELDLE LQKDVARVIL TQVGSGPQET NESLIDAKTG L 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 0.000 175.795 176.094 -0.498 0.000 1.182 3 V CA 0.000 61.931 62.300 -0.615 0.000 1.235 3 V CB 0.000 31.590 31.823 -0.388 0.000 1.184 4 Y N 1.923 122.161 120.300 -0.103 0.000 2.313 4 Y HA 0.750 5.301 4.550 0.001 0.000 0.332 4 Y C 0.763 176.680 175.900 0.029 0.000 1.071 4 Y CA -0.182 57.917 58.100 -0.002 0.000 1.169 4 Y CB 1.887 40.393 38.460 0.077 0.000 1.192 4 Y HN 0.575 nan 8.280 nan 0.000 0.487 5 T N 1.614 116.267 114.554 0.165 0.000 2.906 5 T HA 0.906 5.256 4.350 0.001 0.000 0.295 5 T C -1.555 173.193 174.700 0.080 0.000 1.075 5 T CA -0.585 61.575 62.100 0.101 0.000 1.005 5 T CB 1.079 69.972 68.868 0.042 0.000 1.136 5 T HN 0.844 nan 8.240 nan 0.000 0.498 6 A N 1.994 124.843 122.820 0.048 0.000 2.540 6 A HA 0.708 5.029 4.320 0.001 0.000 0.297 6 A C -0.889 176.695 177.584 -0.001 0.000 1.056 6 A CA -0.642 51.408 52.037 0.021 0.000 0.700 6 A CB 1.616 20.624 19.000 0.013 0.000 1.280 6 A HN 0.741 nan 8.150 nan 0.000 0.398 7 S N 0.055 115.749 115.700 -0.010 0.000 2.542 7 S HA 0.858 5.329 4.470 0.001 0.000 0.293 7 S C -0.587 173.997 174.600 -0.026 0.000 1.089 7 S CA -0.559 57.629 58.200 -0.019 0.000 0.961 7 S CB 1.848 65.037 63.200 -0.018 0.000 1.062 7 S HN 1.028 nan 8.310 nan 0.000 0.483 8 V N 1.296 121.191 119.914 -0.033 0.000 3.159 8 V HA 0.765 4.886 4.120 0.001 0.000 0.308 8 V C -0.571 175.504 176.094 -0.031 0.000 1.190 8 V CA -0.971 61.308 62.300 -0.035 0.000 1.037 8 V CB 2.473 34.267 31.823 -0.048 0.000 1.060 8 V HN 1.011 nan 8.190 nan 0.000 0.437 9 T N -0.328 114.211 114.554 -0.025 0.000 2.861 9 T HA 0.911 5.261 4.350 0.001 0.000 0.287 9 T C -0.617 174.080 174.700 -0.005 0.000 1.003 9 T CA -0.308 61.783 62.100 -0.016 0.000 0.977 9 T CB 1.785 70.646 68.868 -0.012 0.000 0.996 9 T HN 1.377 nan 8.240 nan 0.000 0.448 10 A N 4.091 126.920 122.820 0.016 0.000 2.413 10 A HA 1.015 5.336 4.320 0.001 0.000 0.307 10 A C -2.911 174.723 177.584 0.083 0.000 1.087 10 A CA -2.030 50.024 52.037 0.030 0.000 0.750 10 A CB 1.708 20.721 19.000 0.020 0.000 1.296 10 A HN 0.718 nan 8.150 nan 0.000 0.423 11 P HA 0.585 nan 4.420 nan 0.000 0.287 11 P C -0.488 176.847 177.300 0.058 0.000 1.292 11 P CA -0.449 62.701 63.100 0.083 0.000 0.879 11 P CB 1.698 33.420 31.700 0.037 0.000 1.214 12 V N -1.496 118.413 119.914 -0.008 0.000 3.109 12 V HA 0.737 4.858 4.120 0.001 0.000 0.317 12 V C -0.341 175.719 176.094 -0.056 0.000 1.074 12 V CA -0.748 61.493 62.300 -0.099 0.000 1.033 12 V CB 0.708 32.330 31.823 -0.334 0.000 1.111 12 V HN 0.861 nan 8.190 nan 0.000 0.458 13 N N 0.179 118.856 118.700 -0.038 0.000 2.277 13 N HA 0.628 5.369 4.740 0.001 0.000 0.286 13 N C -1.495 174.029 175.510 0.023 0.000 1.140 13 N CA -0.883 52.169 53.050 0.003 0.000 0.799 13 N CB 1.985 40.491 38.487 0.031 0.000 1.596 13 N HN 0.626 nan 8.380 nan 0.000 0.473 14 I N 0.886 121.500 120.570 0.073 0.000 2.378 14 I HA 0.517 4.688 4.170 0.001 0.000 0.291 14 I C 0.238 176.452 176.117 0.162 0.000 0.992 14 I CA -0.862 60.502 61.300 0.107 0.000 1.154 14 I CB 0.954 39.030 38.000 0.125 0.000 1.315 14 I HN 0.867 nan 8.210 nan 0.000 0.448 15 A N 4.384 127.283 122.820 0.131 0.000 2.401 15 A HA 0.483 4.804 4.320 0.001 0.000 0.259 15 A C 1.092 178.751 177.584 0.124 0.000 1.103 15 A CA -0.007 52.108 52.037 0.131 0.000 0.789 15 A CB 0.205 19.280 19.000 0.126 0.000 1.035 15 A HN 0.870 nan 8.150 nan 0.000 0.491 16 T N 0.191 114.799 114.554 0.090 0.000 3.034 16 T HA 0.207 4.558 4.350 0.001 0.000 0.248 16 T C 0.298 175.000 174.700 0.003 0.000 1.040 16 T CA 0.334 62.438 62.100 0.007 0.000 1.107 16 T CB -0.181 68.612 68.868 -0.126 0.000 0.932 16 T HN 0.461 nan 8.240 nan 0.000 0.474 17 L N 2.821 124.074 121.223 0.050 0.000 2.295 17 L HA 0.489 4.829 4.340 0.001 0.000 0.281 17 L C -0.708 176.217 176.870 0.092 0.000 1.018 17 L CA -0.938 53.943 54.840 0.070 0.000 0.841 17 L CB 0.901 43.023 42.059 0.106 0.000 1.218 17 L HN -0.112 nan 8.230 nan 0.000 0.424 18 K N 4.111 124.540 120.400 0.048 0.000 2.401 18 K HA 0.053 4.374 4.320 0.001 0.000 0.278 18 K C -0.782 175.867 176.600 0.081 0.000 1.018 18 K CA -0.077 56.204 56.287 -0.010 0.000 0.981 18 K CB 0.441 32.793 32.500 -0.246 0.000 0.933 18 K HN 0.570 nan 8.250 nan 0.000 0.477 19 Y N 3.019 123.317 120.300 -0.003 0.000 2.367 19 Y HA 0.316 4.867 4.550 0.001 0.000 0.342 19 Y C -1.147 174.840 175.900 0.145 0.000 0.979 19 Y CA -1.093 57.028 58.100 0.035 0.000 1.161 19 Y CB 0.761 39.286 38.460 0.107 0.000 1.155 19 Y HN 0.597 nan 8.280 nan 0.000 0.503 20 W N 7.784 128.808 121.300 -0.460 0.000 2.916 20 W HA 0.475 5.136 4.660 0.002 0.000 0.317 20 W C -1.205 175.212 176.519 -0.170 0.000 1.047 20 W CA -0.365 56.691 57.345 -0.482 0.000 1.234 20 W CB 1.302 30.602 29.460 -0.265 0.000 1.143 20 W HN 1.101 nan 8.180 nan 0.000 0.372 21 G N 3.827 112.298 108.800 -0.548 0.000 3.014 21 G HA2 -0.049 3.911 3.960 0.001 0.000 0.683 21 G HA3 -0.049 3.911 3.960 0.001 0.000 0.683 21 G C -1.787 173.073 174.900 -0.067 0.000 1.271 21 G CA -1.122 43.815 45.100 -0.271 0.000 0.843 21 G HN 0.278 nan 8.290 nan 0.000 0.612 22 K N 0.942 121.306 120.400 -0.060 0.000 2.207 22 K HA 0.526 4.847 4.320 0.001 0.000 0.255 22 K C 1.252 177.865 176.600 0.022 0.000 0.941 22 K CA -0.919 55.391 56.287 0.038 0.000 0.825 22 K CB 2.290 34.819 32.500 0.048 0.000 1.119 22 K HN 0.691 nan 8.250 nan 0.000 0.430 23 R N 0.164 120.682 120.500 0.030 0.000 2.290 23 R HA 0.108 4.449 4.340 0.001 0.000 0.197 23 R C -0.288 176.023 176.300 0.019 0.000 0.913 23 R CA 0.316 56.430 56.100 0.023 0.000 1.040 23 R CB 0.393 30.701 30.300 0.012 0.000 0.992 23 R HN 0.442 nan 8.270 nan 0.000 0.500 24 D N 0.823 121.239 120.400 0.027 0.000 2.764 24 D HA 0.011 4.652 4.640 0.001 0.000 0.227 24 D C 0.138 176.460 176.300 0.035 0.000 1.347 24 D CA -0.247 53.770 54.000 0.028 0.000 0.953 24 D CB 2.121 42.941 40.800 0.034 0.000 1.476 24 D HN 0.106 nan 8.370 nan 0.000 0.585 25 T N 1.025 115.591 114.554 0.019 0.000 3.088 25 T HA -0.025 4.326 4.350 0.001 0.000 0.259 25 T C 1.471 176.181 174.700 0.016 0.000 1.122 25 T CA 0.533 62.643 62.100 0.016 0.000 1.095 25 T CB 0.448 69.313 68.868 -0.006 0.000 0.930 25 T HN 0.132 nan 8.240 nan 0.000 0.508 26 K N 1.308 121.719 120.400 0.018 0.000 2.166 26 K HA 0.330 4.650 4.320 0.001 0.000 0.201 26 K C 1.733 178.347 176.600 0.023 0.000 1.052 26 K CA 0.822 57.118 56.287 0.016 0.000 0.969 26 K CB -0.463 32.046 32.500 0.016 0.000 0.761 26 K HN 0.429 nan 8.250 nan 0.000 0.459 27 L N 0.324 121.570 121.223 0.037 0.000 2.640 27 L HA 0.192 4.533 4.340 0.001 0.000 0.230 27 L C -0.238 176.674 176.870 0.071 0.000 1.123 27 L CA -0.185 54.684 54.840 0.048 0.000 0.900 27 L CB -0.138 41.955 42.059 0.055 0.000 1.146 27 L HN 0.202 nan 8.230 nan 0.000 0.484 28 N N 1.456 120.205 118.700 0.082 0.000 2.756 28 N HA -0.144 4.596 4.740 0.001 0.000 0.248 28 N C -0.625 175.027 175.510 0.237 0.000 1.062 28 N CA 0.713 53.849 53.050 0.144 0.000 0.696 28 N CB -1.232 37.317 38.487 0.104 0.000 0.946 28 N HN 0.266 nan 8.380 nan 0.000 0.548 29 L N 0.866 122.181 121.223 0.154 0.000 2.289 29 L HA 0.516 4.856 4.340 0.001 0.000 0.285 29 L C -1.664 175.230 176.870 0.039 0.000 1.049 29 L CA -1.446 53.465 54.840 0.118 0.000 0.804 29 L CB 1.352 43.447 42.059 0.060 0.000 1.195 29 L HN -0.056 nan 8.230 nan 0.000 0.428 30 P HA 0.160 nan 4.420 nan 0.000 0.281 30 P C 0.266 177.493 177.300 -0.121 0.000 1.264 30 P CA -0.494 62.496 63.100 -0.184 0.000 0.824 30 P CB 1.364 32.654 31.700 -0.682 0.000 1.092 31 T N -2.357 112.177 114.554 -0.034 0.000 3.088 31 T HA 0.044 4.395 4.350 0.001 0.000 0.259 31 T C 0.511 175.150 174.700 -0.100 0.000 1.122 31 T CA 0.359 62.448 62.100 -0.018 0.000 1.095 31 T CB -0.830 68.106 68.868 0.112 0.000 0.930 31 T HN 0.701 nan 8.240 nan 0.000 0.508 32 N N -0.754 117.858 118.700 -0.146 0.000 2.823 32 N HA 0.438 5.179 4.740 0.001 0.000 0.251 32 N C -1.491 173.857 175.510 -0.271 0.000 1.392 32 N CA -0.900 52.041 53.050 -0.182 0.000 0.864 32 N CB 1.224 39.639 38.487 -0.119 0.000 1.481 32 N HN -0.068 nan 8.380 nan 0.000 0.508 33 S N -0.208 115.324 115.700 -0.280 0.000 2.624 33 S HA 0.733 5.203 4.470 0.001 0.000 0.263 33 S C -0.408 174.178 174.600 -0.024 0.000 1.287 33 S CA -0.521 57.506 58.200 -0.288 0.000 0.990 33 S CB 0.364 63.235 63.200 -0.548 0.000 0.950 33 S HN 0.796 nan 8.310 nan 0.000 0.561 34 S N 0.010 115.788 115.700 0.129 0.000 2.564 34 S HA 0.755 5.226 4.470 0.001 0.000 0.274 34 S C -1.055 173.737 174.600 0.320 0.000 1.124 34 S CA -0.867 57.475 58.200 0.237 0.000 0.869 34 S CB 0.795 64.141 63.200 0.243 0.000 1.105 34 S HN 0.545 nan 8.310 nan 0.000 0.472 35 I N 2.009 122.723 120.570 0.240 0.000 2.608 35 I HA 0.649 4.820 4.170 0.001 0.000 0.295 35 I C -0.305 175.909 176.117 0.161 0.000 1.049 35 I CA -0.455 60.956 61.300 0.186 0.000 1.063 35 I CB 2.433 40.489 38.000 0.094 0.000 1.248 35 I HN 0.978 nan 8.210 nan 0.000 0.424 36 S N 4.321 120.109 115.700 0.147 0.000 2.618 36 S HA 0.775 5.246 4.470 0.001 0.000 0.277 36 S C -1.137 173.489 174.600 0.043 0.000 1.138 36 S CA -0.769 57.500 58.200 0.114 0.000 0.844 36 S CB 2.183 65.455 63.200 0.119 0.000 1.127 36 S HN 0.237 nan 8.310 nan 0.000 0.474 37 V N 1.889 121.804 119.914 0.003 0.000 2.409 37 V HA 0.479 4.600 4.120 0.001 0.000 0.291 37 V C -0.005 176.039 176.094 -0.083 0.000 1.020 37 V CA -0.532 61.665 62.300 -0.173 0.000 0.848 37 V CB 1.531 33.223 31.823 -0.218 0.000 0.990 37 V HN 1.035 nan 8.190 nan 0.000 0.430 38 T N 6.800 121.266 114.554 -0.146 0.000 2.851 38 T HA 0.467 4.817 4.350 0.001 0.000 0.298 38 T C -0.023 174.631 174.700 -0.076 0.000 0.977 38 T CA -0.077 61.980 62.100 -0.072 0.000 1.126 38 T CB 0.272 69.111 68.868 -0.049 0.000 0.916 38 T HN 0.334 nan 8.240 nan 0.000 0.529 39 L N 2.297 123.495 121.223 -0.042 0.000 2.357 39 L HA 0.394 4.735 4.340 0.001 0.000 0.273 39 L C 1.093 177.947 176.870 -0.026 0.000 1.080 39 L CA -0.864 53.951 54.840 -0.040 0.000 0.803 39 L CB 1.288 43.319 42.059 -0.047 0.000 1.174 39 L HN 0.585 nan 8.230 nan 0.000 0.443 40 S N 0.985 116.668 115.700 -0.027 0.000 2.558 40 S HA -0.054 4.417 4.470 0.001 0.000 0.293 40 S C 0.861 175.467 174.600 0.010 0.000 1.292 40 S CA -0.020 58.172 58.200 -0.012 0.000 1.063 40 S CB 0.518 63.706 63.200 -0.018 0.000 0.831 40 S HN 0.668 nan 8.310 nan 0.000 0.499 41 Q N 2.087 121.897 119.800 0.018 0.000 2.444 41 Q HA 0.016 4.357 4.340 0.001 0.000 0.206 41 Q C 0.643 176.657 176.000 0.025 0.000 0.948 41 Q CA 0.383 56.208 55.803 0.036 0.000 0.946 41 Q CB 0.189 28.944 28.738 0.028 0.000 1.027 41 Q HN 0.667 nan 8.270 nan 0.000 0.513 42 D N 0.414 120.820 120.400 0.011 0.000 2.347 42 D HA -0.080 4.561 4.640 0.001 0.000 0.215 42 D C 0.659 176.961 176.300 0.004 0.000 0.976 42 D CA 0.831 54.833 54.000 0.002 0.000 0.884 42 D CB 0.351 41.148 40.800 -0.006 0.000 0.915 42 D HN 0.273 nan 8.370 nan 0.000 0.526 43 D N -0.388 120.020 120.400 0.014 0.000 2.856 43 D HA 0.150 4.791 4.640 0.001 0.000 0.283 43 D C 0.667 177.003 176.300 0.061 0.000 1.051 43 D CA 0.267 54.278 54.000 0.017 0.000 0.965 43 D CB 1.413 42.212 40.800 -0.002 0.000 1.201 43 D HN 0.111 nan 8.370 nan 0.000 0.474 44 L N 1.155 122.438 121.223 0.101 0.000 2.386 44 L HA 0.578 4.918 4.340 0.001 0.000 0.271 44 L C -0.578 176.479 176.870 0.311 0.000 0.993 44 L CA -0.819 54.173 54.840 0.253 0.000 0.819 44 L CB 2.309 44.489 42.059 0.202 0.000 1.294 44 L HN -0.040 nan 8.230 nan 0.000 0.414 45 R N 0.376 121.085 120.500 0.349 0.000 2.712 45 R HA 0.722 5.063 4.340 0.001 0.000 0.272 45 R C -1.616 174.607 176.300 -0.127 0.000 1.032 45 R CA -0.806 55.401 56.100 0.178 0.000 0.874 45 R CB 1.550 31.882 30.300 0.053 0.000 1.256 45 R HN 0.312 nan 8.270 nan 0.000 0.468 46 T N 1.886 116.416 114.554 -0.039 0.000 2.829 46 T HA 0.500 4.851 4.350 0.001 0.000 0.280 46 T C -1.344 173.312 174.700 -0.073 0.000 0.999 46 T CA -0.698 61.319 62.100 -0.139 0.000 0.983 46 T CB 1.319 70.183 68.868 -0.007 0.000 0.968 46 T HN 0.460 nan 8.240 nan 0.000 0.446 47 L N 3.532 124.701 121.223 -0.090 0.000 2.298 47 L HA 0.656 4.996 4.340 0.001 0.000 0.284 47 L C -0.626 176.217 176.870 -0.045 0.000 1.013 47 L CA 0.108 54.913 54.840 -0.057 0.000 0.824 47 L CB 1.220 43.243 42.059 -0.059 0.000 1.221 47 L HN 0.595 nan 8.230 nan 0.000 0.418 48 T N 3.290 117.823 114.554 -0.035 0.000 2.809 48 T HA 0.532 4.883 4.350 0.001 0.000 0.284 48 T C -0.500 174.186 174.700 -0.025 0.000 0.992 48 T CA -0.452 61.632 62.100 -0.027 0.000 0.957 48 T CB 1.223 70.071 68.868 -0.034 0.000 0.942 48 T HN 0.598 nan 8.240 nan 0.000 0.439 49 S N 2.321 118.014 115.700 -0.012 0.000 2.451 49 S HA 0.775 5.246 4.470 0.001 0.000 0.301 49 S C -0.244 174.363 174.600 0.010 0.000 1.116 49 S CA -0.771 57.424 58.200 -0.007 0.000 1.093 49 S CB 1.357 64.549 63.200 -0.012 0.000 1.017 49 S HN 0.912 nan 8.310 nan 0.000 0.482 50 A N 2.217 125.045 122.820 0.014 0.000 2.342 50 A HA 0.914 5.235 4.320 0.001 0.000 0.323 50 A C -0.471 177.164 177.584 0.085 0.000 1.125 50 A CA -0.765 51.294 52.037 0.038 0.000 0.785 50 A CB 1.161 20.152 19.000 -0.014 0.000 1.221 50 A HN 1.038 nan 8.150 nan 0.000 0.463 51 A N 1.023 123.932 122.820 0.150 0.000 2.449 51 A HA 0.903 5.223 4.320 0.001 0.000 0.302 51 A C -0.463 177.329 177.584 0.347 0.000 1.048 51 A CA -0.305 51.855 52.037 0.204 0.000 0.708 51 A CB 1.790 20.889 19.000 0.166 0.000 1.274 51 A HN 1.450 nan 8.150 nan 0.000 0.410 52 T N -0.193 114.586 114.554 0.375 0.000 2.956 52 T HA 0.764 5.115 4.350 0.001 0.000 0.312 52 T C -0.933 173.777 174.700 0.016 0.000 1.151 52 T CA 0.459 62.848 62.100 0.482 0.000 1.024 52 T CB 1.261 70.460 68.868 0.551 0.000 1.140 52 T HN 2.270 nan 8.240 nan 0.000 0.473 53 A N 4.533 126.960 122.820 -0.655 0.000 2.599 53 A HA 0.855 5.176 4.320 0.001 0.000 0.290 53 A C -3.087 173.564 177.584 -1.556 0.000 1.101 53 A CA -1.517 49.784 52.037 -1.227 0.000 0.674 53 A CB 1.049 19.238 19.000 -1.350 0.000 1.277 53 A HN 0.584 nan 8.150 nan 0.000 0.419 54 P HA 0.075 nan 4.420 nan 0.000 0.247 54 P C -0.504 176.408 177.300 -0.648 0.000 1.141 54 P CA 1.130 63.487 63.100 -1.238 0.000 0.858 54 P CB -0.062 31.203 31.700 -0.726 0.000 0.804 55 E N 0.849 120.830 120.200 -0.365 0.000 2.494 55 E HA -0.244 4.107 4.350 0.001 0.000 0.249 55 E C 0.177 176.859 176.600 0.137 0.000 1.184 55 E CA 0.859 57.276 56.400 0.027 0.000 0.727 55 E CB -2.181 27.565 29.700 0.077 0.000 1.281 55 E HN 0.642 nan 8.360 nan 0.000 0.405 56 F N -0.579 119.322 119.950 -0.082 0.000 2.418 56 F HA 0.555 5.083 4.527 0.001 0.000 0.341 56 F C 0.793 176.649 175.800 0.092 0.000 1.120 56 F CA -1.205 56.793 58.000 -0.002 0.000 1.232 56 F CB 0.757 39.727 39.000 -0.051 0.000 1.175 56 F HN -0.284 nan 8.300 nan 0.000 0.569 57 E N 0.512 120.902 120.200 0.316 0.000 2.281 57 E HA 0.442 4.793 4.350 0.001 0.000 0.262 57 E C -1.037 175.635 176.600 0.119 0.000 0.933 57 E CA -1.203 55.328 56.400 0.217 0.000 0.809 57 E CB 0.898 30.698 29.700 0.166 0.000 1.242 57 E HN 0.438 nan 8.360 nan 0.000 0.418 58 R N 2.516 123.079 120.500 0.105 0.000 1.756 58 R HA -0.140 4.201 4.340 0.001 0.000 0.379 58 R C -1.319 174.974 176.300 -0.012 0.000 1.251 58 R CA 0.036 56.166 56.100 0.049 0.000 1.119 58 R CB -1.303 29.009 30.300 0.021 0.000 3.262 58 R HN 0.742 nan 8.270 nan 0.000 0.487 59 D N 2.248 122.651 120.400 0.004 0.000 3.139 59 D HA -0.096 4.545 4.640 0.001 0.000 0.212 59 D C 0.330 176.471 176.300 -0.266 0.000 1.084 59 D CA 1.284 55.226 54.000 -0.097 0.000 0.777 59 D CB 0.375 41.154 40.800 -0.035 0.000 1.156 59 D HN 0.362 nan 8.370 nan 0.000 0.537 60 T N 1.717 116.004 114.554 -0.444 0.000 2.901 60 T HA 0.610 4.961 4.350 0.001 0.000 0.293 60 T C 0.179 174.558 174.700 -0.535 0.000 1.084 60 T CA -0.721 61.041 62.100 -0.564 0.000 1.008 60 T CB 2.099 70.411 68.868 -0.928 0.000 1.170 60 T HN 0.236 nan 8.240 nan 0.000 0.509 61 L N 0.015 121.045 121.223 -0.321 0.000 2.293 61 L HA 0.852 5.193 4.340 0.001 0.000 0.264 61 L C -1.671 175.144 176.870 -0.092 0.000 1.029 61 L CA -0.617 54.230 54.840 0.012 0.000 0.897 61 L CB 1.841 44.036 42.059 0.226 0.000 1.497 61 L HN 0.639 nan 8.230 nan 0.000 0.495 62 W N 2.123 123.406 121.300 -0.029 0.000 4.020 62 W HA 0.260 4.921 4.660 0.002 0.000 0.293 62 W C -0.941 175.560 176.519 -0.030 0.000 1.236 62 W CA -0.544 56.771 57.345 -0.050 0.000 1.265 62 W CB 1.723 31.134 29.460 -0.081 0.000 1.248 62 W HN 0.283 nan 8.180 nan 0.000 0.501 63 L N 4.532 125.883 121.223 0.214 0.000 3.360 63 L HA 0.280 4.621 4.340 0.001 0.000 0.303 63 L C -0.037 176.939 176.870 0.177 0.000 1.218 63 L CA 0.716 55.637 54.840 0.136 0.000 1.059 63 L CB -0.105 41.991 42.059 0.062 0.000 1.468 63 L HN 0.658 nan 8.230 nan 0.000 0.614 64 N N 0.744 119.648 118.700 0.341 0.000 3.885 64 N HA -0.077 4.664 4.740 0.001 0.000 0.267 64 N C 0.154 175.688 175.510 0.040 0.000 1.004 64 N CA 0.750 54.076 53.050 0.461 0.000 0.677 64 N CB -1.004 37.650 38.487 0.277 0.000 1.319 64 N HN 0.584 nan 8.380 nan 0.000 0.613 65 G N 0.211 108.769 108.800 -0.404 0.000 2.528 65 G HA2 0.068 4.029 3.960 0.001 0.000 0.078 65 G HA3 0.068 4.029 3.960 0.001 0.000 0.078 65 G C -1.300 173.244 174.900 -0.593 0.000 1.008 65 G CA -0.455 44.400 45.100 -0.409 0.000 1.309 65 G HN 0.176 nan 8.290 nan 0.000 0.564 66 E N 2.486 122.483 120.200 -0.339 0.000 3.655 66 E HA 0.095 4.445 4.350 0.001 0.000 0.282 66 E C -2.132 174.323 176.600 -0.241 0.000 0.811 66 E CA 0.365 56.617 56.400 -0.247 0.000 0.985 66 E CB 0.170 29.789 29.700 -0.135 0.000 0.926 66 E HN 0.159 nan 8.360 nan 0.000 0.560 67 P HA 0.068 nan 4.420 nan 0.000 0.275 67 P C -0.697 176.685 177.300 0.138 0.000 1.270 67 P CA 0.005 63.064 63.100 -0.070 0.000 0.791 67 P CB 0.490 32.146 31.700 -0.074 0.000 1.089 68 H N -0.398 118.620 119.070 -0.086 0.000 2.725 68 H HA 0.634 5.191 4.556 0.001 0.000 0.283 68 H C -0.741 174.580 175.328 -0.012 0.000 1.110 68 H CA -0.001 56.023 56.048 -0.039 0.000 1.289 68 H CB -0.003 29.748 29.762 -0.017 0.000 1.400 68 H HN 0.069 nan 8.280 nan 0.000 0.493 69 S N 4.082 119.765 115.700 -0.029 0.000 2.243 69 S HA 0.219 4.690 4.470 0.001 0.000 0.296 69 S C -0.338 174.236 174.600 -0.044 0.000 0.803 69 S CA -0.497 57.691 58.200 -0.020 0.000 0.898 69 S CB -0.502 62.704 63.200 0.011 0.000 1.230 69 S HN 0.488 nan 8.310 nan 0.000 0.420 70 I N 2.524 123.060 120.570 -0.056 0.000 5.432 70 I HA -0.153 4.018 4.170 0.001 0.000 0.271 70 I C 0.105 176.181 176.117 -0.068 0.000 1.813 70 I CA 1.017 62.287 61.300 -0.050 0.000 2.034 70 I CB -1.804 36.176 38.000 -0.033 0.000 3.341 70 I HN 0.688 nan 8.210 nan 0.000 0.169 71 D N 1.324 121.654 120.400 -0.116 0.000 2.460 71 D HA 0.240 4.881 4.640 0.001 0.000 0.229 71 D C 1.097 177.304 176.300 -0.156 0.000 1.170 71 D CA 0.263 54.177 54.000 -0.143 0.000 0.827 71 D CB 0.341 41.009 40.800 -0.220 0.000 0.973 71 D HN 0.407 nan 8.370 nan 0.000 0.496 72 N N -0.378 118.262 118.700 -0.100 0.000 2.632 72 N HA -0.103 4.638 4.740 0.001 0.000 0.392 72 N C -0.930 174.552 175.510 -0.046 0.000 0.604 72 N CA -0.223 52.791 53.050 -0.061 0.000 1.967 72 N CB 0.423 38.879 38.487 -0.051 0.000 0.808 72 N HN -0.133 nan 8.380 nan 0.000 2.020 73 E N 1.095 121.273 120.200 -0.037 0.000 2.414 73 E HA -0.231 4.120 4.350 0.001 0.000 0.173 73 E C 0.194 176.788 176.600 -0.010 0.000 1.551 73 E CA 1.303 57.694 56.400 -0.015 0.000 0.661 73 E CB -0.389 29.301 29.700 -0.017 0.000 1.108 73 E HN 0.624 nan 8.360 nan 0.000 0.365 74 R N -1.449 119.052 120.500 0.001 0.000 2.068 74 R HA 0.042 4.383 4.340 0.001 0.000 0.115 74 R C 1.252 177.569 176.300 0.030 0.000 0.829 74 R CA 0.897 56.992 56.100 -0.008 0.000 2.308 74 R CB -0.480 29.786 30.300 -0.056 0.000 1.371 74 R HN 0.045 nan 8.270 nan 0.000 0.490 75 T N 0.929 115.527 114.554 0.074 0.000 2.896 75 T HA -0.001 4.349 4.350 0.001 0.000 0.263 75 T C 1.234 176.040 174.700 0.176 0.000 1.050 75 T CA 1.153 63.379 62.100 0.209 0.000 1.140 75 T CB -0.082 68.999 68.868 0.355 0.000 0.877 75 T HN 0.158 nan 8.240 nan 0.000 0.457 76 Q N 1.295 121.171 119.800 0.126 0.000 2.217 76 Q HA -0.164 4.176 4.340 0.001 0.000 0.209 76 Q C 2.177 178.240 176.000 0.105 0.000 0.988 76 Q CA 1.411 57.285 55.803 0.119 0.000 0.878 76 Q CB -0.523 28.270 28.738 0.092 0.000 0.909 76 Q HN 0.469 nan 8.270 nan 0.000 0.424 77 N N -0.340 118.415 118.700 0.091 0.000 2.188 77 N HA -0.105 4.636 4.740 0.001 0.000 0.184 77 N C 1.626 177.194 175.510 0.096 0.000 1.018 77 N CA 1.376 54.473 53.050 0.078 0.000 0.858 77 N CB -0.193 38.328 38.487 0.058 0.000 0.989 77 N HN 0.166 nan 8.380 nan 0.000 0.426 78 C N -0.124 119.256 119.300 0.134 0.000 2.457 78 C HA 0.110 4.570 4.460 0.001 0.000 0.278 78 C C 2.590 177.655 174.990 0.125 0.000 1.309 78 C CA 0.037 59.149 59.018 0.157 0.000 1.735 78 C CB -1.260 26.656 27.740 0.293 0.000 1.992 78 C HN 0.484 nan 8.230 nan 0.000 0.493 79 L N 0.423 121.722 121.223 0.127 0.000 2.017 79 L HA -0.165 4.176 4.340 0.001 0.000 0.208 79 L C 2.856 179.801 176.870 0.124 0.000 1.073 79 L CA 1.566 56.473 54.840 0.111 0.000 0.745 79 L CB -0.734 41.400 42.059 0.125 0.000 0.894 79 L HN 0.317 nan 8.230 nan 0.000 0.432 80 R N -0.067 120.497 120.500 0.107 0.000 2.159 80 R HA -0.162 4.179 4.340 0.001 0.000 0.237 80 R C 1.816 178.164 176.300 0.080 0.000 1.131 80 R CA 1.252 57.405 56.100 0.088 0.000 0.982 80 R CB -0.395 29.946 30.300 0.068 0.000 0.868 80 R HN 0.490 nan 8.270 nan 0.000 0.453 81 D N 0.736 121.186 120.400 0.083 0.000 2.097 81 D HA -0.116 4.525 4.640 0.001 0.000 0.197 81 D C 2.043 178.394 176.300 0.084 0.000 0.984 81 D CA 1.069 55.113 54.000 0.073 0.000 0.826 81 D CB 0.032 40.876 40.800 0.073 0.000 0.973 81 D HN 0.180 nan 8.370 nan 0.000 0.460 82 L N 0.670 121.960 121.223 0.111 0.000 1.994 82 L HA -0.132 4.209 4.340 0.001 0.000 0.208 82 L C 2.727 179.746 176.870 0.248 0.000 1.071 82 L CA 1.067 56.003 54.840 0.161 0.000 0.745 82 L CB -0.362 41.769 42.059 0.120 0.000 0.892 82 L HN -0.100 nan 8.230 nan 0.000 0.431 83 R N -0.281 120.371 120.500 0.253 0.000 2.103 83 R HA -0.253 4.087 4.340 0.001 0.000 0.242 83 R C 2.336 178.626 176.300 -0.016 0.000 1.142 83 R CA 1.735 57.896 56.100 0.102 0.000 0.960 83 R CB -0.348 29.998 30.300 0.076 0.000 0.858 83 R HN 0.286 nan 8.270 nan 0.000 0.439 84 Q N 1.086 120.899 119.800 0.021 0.000 2.084 84 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 84 Q C 1.921 177.913 176.000 -0.012 0.000 0.978 84 Q CA 1.504 57.303 55.803 -0.006 0.000 0.844 84 Q CB -0.215 28.529 28.738 0.012 0.000 0.898 84 Q HN 0.359 nan 8.270 nan 0.000 0.426 85 L N -0.139 121.096 121.223 0.020 0.000 2.093 85 L HA -0.127 4.214 4.340 0.001 0.000 0.208 85 L C 2.505 179.370 176.870 -0.009 0.000 1.085 85 L CA 1.314 56.166 54.840 0.019 0.000 0.755 85 L CB -0.354 41.736 42.059 0.051 0.000 0.904 85 L HN 0.189 nan 8.230 nan 0.000 0.435 86 R N 0.815 121.296 120.500 -0.033 0.000 2.115 86 R HA -0.145 4.195 4.340 0.001 0.000 0.226 86 R C 2.173 178.363 176.300 -0.182 0.000 1.100 86 R CA 1.454 57.465 56.100 -0.148 0.000 0.980 86 R CB -0.295 29.729 30.300 -0.461 0.000 0.875 86 R HN 0.154 nan 8.270 nan 0.000 0.445 87 K N 0.455 120.759 120.400 -0.159 0.000 2.057 87 K HA -0.076 4.245 4.320 0.001 0.000 0.206 87 K C 0.024 176.564 176.600 -0.101 0.000 1.050 87 K CA 0.878 57.078 56.287 -0.145 0.000 0.935 87 K CB -0.054 32.377 32.500 -0.116 0.000 0.715 87 K HN 0.219 nan 8.250 nan 0.000 0.439 91 S N 0.743 116.392 115.700 -0.085 0.000 2.660 91 S HA 0.111 4.582 4.470 0.001 0.000 0.228 91 S C 0.985 175.554 174.600 -0.050 0.000 0.966 91 S CA 0.607 58.767 58.200 -0.066 0.000 0.940 91 S CB -0.116 63.047 63.200 -0.062 0.000 0.773 91 S HN 0.209 nan 8.310 nan 0.000 0.535 92 K N 0.593 120.963 120.400 -0.050 0.000 2.477 92 K HA 0.198 4.519 4.320 0.001 0.000 0.208 92 K C -0.813 175.765 176.600 -0.037 0.000 1.117 92 K CA 0.043 56.307 56.287 -0.038 0.000 1.039 92 K CB 0.806 33.285 32.500 -0.034 0.000 0.937 92 K HN 0.013 nan 8.250 nan 0.000 0.570 93 D N -0.069 120.304 120.400 -0.045 0.000 2.369 93 D HA 0.173 4.814 4.640 0.001 0.000 0.212 93 D C -0.278 175.993 176.300 -0.047 0.000 1.326 93 D CA -0.233 53.742 54.000 -0.041 0.000 0.933 93 D CB 1.266 42.042 40.800 -0.040 0.000 1.516 93 D HN 0.012 nan 8.370 nan 0.000 0.557 94 A N 2.425 125.223 122.820 -0.038 0.000 2.209 94 A HA 0.001 4.322 4.320 0.001 0.000 0.212 94 A C 1.849 179.417 177.584 -0.027 0.000 1.158 94 A CA 1.165 53.180 52.037 -0.036 0.000 0.742 94 A CB 0.017 19.001 19.000 -0.026 0.000 0.790 94 A HN 0.375 nan 8.150 nan 0.000 0.472 95 S N -0.770 114.915 115.700 -0.025 0.000 2.522 95 S HA 0.188 4.658 4.470 0.001 0.000 0.227 95 S C 0.530 175.117 174.600 -0.021 0.000 0.986 95 S CA -0.103 58.088 58.200 -0.015 0.000 0.929 95 S CB -0.490 62.703 63.200 -0.013 0.000 0.769 95 S HN 0.446 nan 8.310 nan 0.000 0.529 96 L N 2.317 123.513 121.223 -0.045 0.000 2.307 96 L HA 0.472 4.812 4.340 0.001 0.000 0.282 96 L C -2.222 174.597 176.870 -0.086 0.000 1.051 96 L CA -2.371 52.425 54.840 -0.073 0.000 0.804 96 L CB 0.971 42.972 42.059 -0.097 0.000 1.197 96 L HN 0.032 nan 8.230 nan 0.000 0.431 97 P HA 0.030 nan 4.420 nan 0.000 0.271 97 P C -0.118 177.011 177.300 -0.284 0.000 1.233 97 P CA -0.269 62.808 63.100 -0.038 0.000 0.789 97 P CB 0.371 32.096 31.700 0.043 0.000 0.951 98 T N -0.692 113.528 114.554 -0.556 0.000 3.607 98 T HA 0.180 4.531 4.350 0.001 0.000 0.225 98 T C 1.385 175.187 174.700 -1.496 0.000 0.904 98 T CA -0.229 61.326 62.100 -0.907 0.000 0.962 98 T CB -1.133 67.246 68.868 -0.816 0.000 1.221 98 T HN 0.175 nan 8.240 nan 0.000 0.641 99 L N 1.246 121.924 121.223 -0.908 0.000 2.043 99 L HA -0.197 4.144 4.340 0.001 0.000 0.212 99 L C 2.982 179.554 176.870 -0.496 0.000 1.075 99 L CA 1.759 56.320 54.840 -0.465 0.000 0.752 99 L CB -0.795 41.101 42.059 -0.272 0.000 0.891 99 L HN 0.600 nan 8.230 nan 0.000 0.432 100 S N -1.267 114.053 115.700 -0.633 0.000 2.442 100 S HA -0.231 4.240 4.470 0.001 0.000 0.236 100 S C 1.828 176.252 174.600 -0.293 0.000 1.007 100 S CA 1.048 58.957 58.200 -0.484 0.000 0.965 100 S CB -0.182 62.767 63.200 -0.419 0.000 0.773 100 S HN 0.373 nan 8.310 nan 0.000 0.504 101 Q N -0.334 119.205 119.800 -0.436 0.000 2.408 101 Q HA 0.274 4.615 4.340 0.001 0.000 0.205 101 Q C -0.284 175.646 176.000 -0.116 0.000 0.919 101 Q CA 0.136 55.755 55.803 -0.307 0.000 0.932 101 Q CB 0.213 28.709 28.738 -0.404 0.000 1.058 101 Q HN 0.631 nan 8.270 nan 0.000 0.517 102 W N 1.492 122.831 121.300 0.065 0.000 2.381 102 W HA 0.371 5.031 4.660 0.001 0.000 0.329 102 W C 0.389 177.028 176.519 0.200 0.000 1.157 102 W CA -1.017 56.410 57.345 0.136 0.000 1.240 102 W CB 0.450 29.991 29.460 0.134 0.000 1.199 102 W HN -0.200 nan 8.180 nan 0.000 0.579 103 K N 2.126 122.818 120.400 0.487 0.000 2.219 103 K HA 0.397 4.717 4.320 0.001 0.000 0.258 103 K C -0.116 176.706 176.600 0.369 0.000 1.008 103 K CA -0.557 55.934 56.287 0.342 0.000 0.928 103 K CB 0.540 33.190 32.500 0.250 0.000 0.983 103 K HN 0.349 nan 8.250 nan 0.000 0.484 104 L N 1.770 123.133 121.223 0.232 0.000 2.334 104 L HA 0.279 4.620 4.340 0.001 0.000 0.275 104 L C -0.195 176.791 176.870 0.193 0.000 1.036 104 L CA -0.762 54.203 54.840 0.208 0.000 0.807 104 L CB 0.792 42.931 42.059 0.134 0.000 1.231 104 L HN 0.419 nan 8.230 nan 0.000 0.438 105 H N 2.962 122.016 119.070 -0.026 0.000 2.587 105 H HA 0.545 5.102 4.556 0.001 0.000 0.325 105 H C -0.767 174.599 175.328 0.064 0.000 1.012 105 H CA -0.492 55.576 56.048 0.033 0.000 1.213 105 H CB 1.269 30.978 29.762 -0.088 0.000 1.431 105 H HN 0.208 nan 8.280 nan 0.000 0.492 106 I N 4.166 124.838 120.570 0.169 0.000 2.465 106 I HA 0.320 4.491 4.170 0.001 0.000 0.291 106 I C -0.395 175.826 176.117 0.174 0.000 1.014 106 I CA -0.780 60.589 61.300 0.116 0.000 1.093 106 I CB 1.771 39.804 38.000 0.055 0.000 1.267 106 I HN 0.224 nan 8.210 nan 0.000 0.431 107 V N 4.458 124.435 119.914 0.106 0.000 2.525 107 V HA 0.536 4.657 4.120 0.001 0.000 0.299 107 V C -0.113 176.009 176.094 0.047 0.000 1.034 107 V CA -0.382 61.975 62.300 0.096 0.000 0.863 107 V CB 1.903 33.747 31.823 0.034 0.000 0.999 107 V HN 0.860 nan 8.190 nan 0.000 0.423 108 S N 3.716 119.445 115.700 0.048 0.000 2.599 108 S HA 0.924 5.395 4.470 0.001 0.000 0.287 108 S C -1.188 173.405 174.600 -0.011 0.000 1.105 108 S CA -0.454 57.753 58.200 0.011 0.000 0.899 108 S CB 1.954 65.166 63.200 0.020 0.000 1.100 108 S HN 1.040 nan 8.310 nan 0.000 0.482 109 E N 0.929 121.096 120.200 -0.054 0.000 2.396 109 E HA 0.524 4.875 4.350 0.001 0.000 0.280 109 E C -1.585 174.904 176.600 -0.186 0.000 1.065 109 E CA -0.997 55.347 56.400 -0.093 0.000 0.831 109 E CB 0.810 30.467 29.700 -0.071 0.000 1.272 109 E HN 0.649 nan 8.360 nan 0.000 0.443 110 N N -0.361 118.170 118.700 -0.282 0.000 2.902 110 N HA 0.327 5.068 4.740 0.001 0.000 0.268 110 N C -1.039 174.206 175.510 -0.442 0.000 1.450 110 N CA -0.729 51.990 53.050 -0.551 0.000 0.819 110 N CB 0.953 38.769 38.487 -1.118 0.000 1.540 110 N HN 0.674 nan 8.380 nan 0.000 0.545 111 N N -1.374 117.017 118.700 -0.514 0.000 2.238 111 N HA 0.215 4.955 4.740 0.001 0.000 0.235 111 N C -0.993 174.497 175.510 -0.033 0.000 1.209 111 N CA -0.671 52.259 53.050 -0.199 0.000 0.879 111 N CB 0.123 38.550 38.487 -0.099 0.000 1.136 111 N HN 0.271 nan 8.380 nan 0.000 0.517 112 F N 2.130 122.075 119.950 -0.008 0.000 2.533 112 F HA 0.224 4.752 4.527 0.001 0.000 0.378 112 F C -1.663 174.130 175.800 -0.011 0.000 1.070 112 F CA -1.982 56.012 58.000 -0.011 0.000 1.172 112 F CB -0.009 38.988 39.000 -0.004 0.000 1.085 112 F HN -0.117 nan 8.300 nan 0.000 0.552 113 P HA -0.065 nan 4.420 nan 0.000 0.261 113 P C 1.001 178.347 177.300 0.077 0.000 1.183 113 P CA 0.304 63.452 63.100 0.079 0.000 0.761 113 P CB 0.684 32.406 31.700 0.036 0.000 0.785 114 T N 2.054 116.645 114.554 0.062 0.000 2.527 114 T HA -0.390 3.961 4.350 0.001 0.000 0.258 114 T C 1.708 176.437 174.700 0.047 0.000 1.175 114 T CA 1.811 63.945 62.100 0.056 0.000 1.168 114 T CB -1.369 67.523 68.868 0.039 0.000 0.860 114 T HN 0.340 nan 8.240 nan 0.000 0.429 115 A N 3.088 125.926 122.820 0.031 0.000 1.940 115 A HA 0.371 4.691 4.320 0.001 0.000 0.219 115 A C 1.869 179.462 177.584 0.013 0.000 1.176 115 A CA 1.405 53.456 52.037 0.022 0.000 0.631 115 A CB -1.530 17.477 19.000 0.013 0.000 0.814 115 A HN 1.248 nan 8.150 nan 0.000 0.446 116 A N -1.103 121.718 122.820 0.002 0.000 2.536 116 A HA 0.414 4.735 4.320 0.001 0.000 0.234 116 A C 1.547 179.121 177.584 -0.017 0.000 1.076 116 A CA 0.337 52.360 52.037 -0.023 0.000 0.769 116 A CB -0.407 18.569 19.000 -0.040 0.000 1.020 116 A HN 0.752 nan 8.150 nan 0.000 0.508 117 G N -0.410 108.367 108.800 -0.038 0.000 2.699 117 G HA2 0.315 4.275 3.960 0.001 0.000 0.214 117 G HA3 0.315 4.275 3.960 0.001 0.000 0.214 117 G C 0.390 175.254 174.900 -0.060 0.000 1.350 117 G CA 0.142 45.225 45.100 -0.028 0.000 0.873 117 G HN 1.395 nan 8.290 nan 0.000 0.570 118 L N -0.321 120.834 121.223 -0.112 0.000 3.121 118 L HA -0.151 4.190 4.340 0.001 0.000 0.581 118 L C 0.807 177.583 176.870 -0.156 0.000 1.002 118 L CA -0.328 54.385 54.840 -0.213 0.000 1.291 118 L CB -1.601 40.212 42.059 -0.410 0.000 1.409 118 L HN 0.562 nan 8.230 nan 0.000 0.691 119 A N 2.998 125.763 122.820 -0.091 0.000 2.858 119 A HA 0.162 4.483 4.320 0.001 0.000 0.290 119 A C 1.551 179.138 177.584 0.006 0.000 1.683 119 A CA 0.981 53.011 52.037 -0.011 0.000 1.180 119 A CB -0.075 18.940 19.000 0.024 0.000 0.954 119 A HN 0.769 nan 8.150 nan 0.000 0.592 120 S N 1.019 116.756 115.700 0.061 0.000 2.423 120 S HA -0.116 4.355 4.470 0.001 0.000 0.231 120 S C 2.292 177.003 174.600 0.185 0.000 1.014 120 S CA 1.426 59.744 58.200 0.198 0.000 0.965 120 S CB -0.041 63.296 63.200 0.228 0.000 0.785 120 S HN 0.889 nan 8.310 nan 0.000 0.495 121 S N 1.266 117.042 115.700 0.127 0.000 2.388 121 S HA 0.132 4.602 4.470 0.001 0.000 0.223 121 S C 2.094 176.779 174.600 0.141 0.000 1.034 121 S CA 0.842 59.115 58.200 0.122 0.000 0.963 121 S CB -0.390 62.859 63.200 0.081 0.000 0.827 121 S HN 0.494 nan 8.310 nan 0.000 0.481 122 A N 1.745 124.631 122.820 0.110 0.000 1.877 122 A HA 0.154 4.475 4.320 0.001 0.000 0.216 122 A C 2.467 180.129 177.584 0.131 0.000 1.186 122 A CA 1.978 54.077 52.037 0.104 0.000 0.620 122 A CB -1.501 17.541 19.000 0.069 0.000 0.822 122 A HN 0.749 nan 8.150 nan 0.000 0.443 123 A N -0.478 122.419 122.820 0.128 0.000 1.865 123 A HA 0.070 4.391 4.320 0.001 0.000 0.217 123 A C 2.495 180.177 177.584 0.163 0.000 1.191 123 A CA 2.153 54.284 52.037 0.157 0.000 0.623 123 A CB -1.584 17.570 19.000 0.257 0.000 0.826 123 A HN 0.840 nan 8.150 nan 0.000 0.444 124 G N -1.675 107.236 108.800 0.184 0.000 2.469 124 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 124 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 124 G C 1.454 176.422 174.900 0.112 0.000 1.150 124 G CA 1.233 46.416 45.100 0.138 0.000 0.763 124 G HN 0.429 nan 8.290 nan 0.000 0.561 125 F N 2.015 121.979 119.950 0.023 0.000 2.206 125 F HA 0.206 4.734 4.527 0.001 0.000 0.298 125 F C 2.810 178.599 175.800 -0.018 0.000 1.090 125 F CA 0.863 58.863 58.000 -0.000 0.000 1.323 125 F CB -0.122 38.870 39.000 -0.014 0.000 1.028 125 F HN 0.229 nan 8.300 nan 0.000 0.492 126 A N 0.011 122.869 122.820 0.064 0.000 1.873 126 A HA -0.054 4.267 4.320 0.001 0.000 0.215 126 A C 2.416 179.947 177.584 -0.089 0.000 1.186 126 A CA 1.677 53.702 52.037 -0.020 0.000 0.616 126 A CB -1.470 17.537 19.000 0.011 0.000 0.823 126 A HN 0.379 nan 8.150 nan 0.000 0.442 127 A N -0.358 122.431 122.820 -0.053 0.000 1.883 127 A HA -0.077 4.243 4.320 0.001 0.000 0.217 127 A C 2.155 179.666 177.584 -0.123 0.000 1.186 127 A CA 1.845 53.843 52.037 -0.065 0.000 0.624 127 A CB -0.709 18.278 19.000 -0.022 0.000 0.822 127 A HN 0.785 nan 8.150 nan 0.000 0.444 128 L N 0.106 121.223 121.223 -0.178 0.000 2.012 128 L HA -0.120 4.220 4.340 0.001 0.000 0.210 128 L C 2.313 179.004 176.870 -0.299 0.000 1.073 128 L CA 2.136 56.832 54.840 -0.240 0.000 0.748 128 L CB -0.613 41.242 42.059 -0.339 0.000 0.891 128 L HN 0.147 nan 8.230 nan 0.000 0.431 129 V N -0.894 118.793 119.914 -0.379 0.000 2.626 129 V HA -0.207 3.913 4.120 0.001 0.000 0.252 129 V C 2.502 178.472 176.094 -0.206 0.000 1.067 129 V CA 1.684 63.800 62.300 -0.305 0.000 1.081 129 V CB -0.640 31.025 31.823 -0.264 0.000 0.686 129 V HN 0.502 nan 8.190 nan 0.000 0.468 130 S N 0.262 115.858 115.700 -0.173 0.000 2.362 130 S HA -0.023 4.448 4.470 0.001 0.000 0.221 130 S C 2.290 176.810 174.600 -0.133 0.000 1.032 130 S CA 1.145 59.262 58.200 -0.139 0.000 0.973 130 S CB -0.394 62.738 63.200 -0.114 0.000 0.849 130 S HN 0.620 nan 8.310 nan 0.000 0.465 131 A N 1.677 124.419 122.820 -0.131 0.000 1.908 131 A HA -0.096 4.225 4.320 0.001 0.000 0.218 131 A C 2.057 179.544 177.584 -0.162 0.000 1.181 131 A CA 1.374 53.342 52.037 -0.115 0.000 0.627 131 A CB -0.787 18.157 19.000 -0.094 0.000 0.818 131 A HN 0.488 nan 8.150 nan 0.000 0.445 132 I N -0.495 119.934 120.570 -0.234 0.000 2.252 132 I HA -0.221 3.950 4.170 0.001 0.000 0.245 132 I C 2.916 178.783 176.117 -0.417 0.000 1.102 132 I CA 0.934 61.989 61.300 -0.407 0.000 1.385 132 I CB -0.331 37.412 38.000 -0.428 0.000 1.064 132 I HN 0.348 nan 8.210 nan 0.000 0.414 133 A N 0.572 123.250 122.820 -0.238 0.000 1.972 133 A HA -0.170 4.151 4.320 0.001 0.000 0.219 133 A C 2.282 179.816 177.584 -0.082 0.000 1.169 133 A CA 1.409 53.366 52.037 -0.133 0.000 0.635 133 A CB -0.243 18.696 19.000 -0.102 0.000 0.810 133 A HN 0.195 nan 8.150 nan 0.000 0.446 134 K N -0.716 119.627 120.400 -0.095 0.000 2.021 134 K HA -0.000 4.321 4.320 0.001 0.000 0.205 134 K C 1.912 178.503 176.600 -0.016 0.000 1.047 134 K CA 1.013 57.271 56.287 -0.048 0.000 0.943 134 K CB -1.018 31.453 32.500 -0.049 0.000 0.725 134 K HN 0.418 nan 8.250 nan 0.000 0.439 135 L N 0.861 122.057 121.223 -0.045 0.000 2.013 135 L HA -0.206 4.134 4.340 0.001 0.000 0.212 135 L C 1.969 178.951 176.870 0.186 0.000 1.073 135 L CA 1.786 56.649 54.840 0.039 0.000 0.753 135 L CB -0.618 41.431 42.059 -0.015 0.000 0.890 135 L HN 0.259 nan 8.230 nan 0.000 0.432 136 Y N -1.127 119.163 120.300 -0.016 0.000 2.529 136 Y HA 0.019 4.570 4.550 0.001 0.000 0.290 136 Y C 0.674 176.546 175.900 -0.046 0.000 1.177 136 Y CA -0.531 57.547 58.100 -0.038 0.000 1.305 136 Y CB 0.159 38.600 38.460 -0.031 0.000 1.047 136 Y HN 0.229 nan 8.280 nan 0.000 0.522 137 Q N 0.851 120.713 119.800 0.103 0.000 2.416 137 Q HA -0.224 4.117 4.340 0.001 0.000 0.319 137 Q C -0.341 175.683 176.000 0.041 0.000 1.318 137 Q CA 0.721 56.550 55.803 0.043 0.000 0.915 137 Q CB -1.950 26.800 28.738 0.019 0.000 1.184 137 Q HN 0.594 nan 8.270 nan 0.000 0.444 138 L N 0.308 121.565 121.223 0.056 0.000 2.483 138 L HA -0.039 4.301 4.340 0.001 0.000 0.276 138 L C -0.642 176.238 176.870 0.017 0.000 1.213 138 L CA -0.837 54.030 54.840 0.045 0.000 0.843 138 L CB -0.138 41.952 42.059 0.052 0.000 1.107 138 L HN 0.058 nan 8.230 nan 0.000 0.487 139 P HA -0.034 nan 4.420 nan 0.000 0.228 139 P C -0.357 176.949 177.300 0.011 0.000 1.166 139 P CA 0.204 63.309 63.100 0.008 0.000 0.812 139 P CB 0.142 31.846 31.700 0.006 0.000 0.857 140 Q N 1.394 121.202 119.800 0.014 0.000 2.386 140 Q HA 0.067 4.407 4.340 0.001 0.000 0.282 140 Q C 0.408 176.417 176.000 0.016 0.000 1.050 140 Q CA 0.298 56.112 55.803 0.018 0.000 0.918 140 Q CB -0.598 28.154 28.738 0.023 0.000 1.266 140 Q HN 0.213 nan 8.270 nan 0.000 0.423 141 S N 1.218 116.936 115.700 0.031 0.000 2.572 141 S HA -0.010 4.461 4.470 0.001 0.000 0.267 141 S C 0.907 175.521 174.600 0.023 0.000 1.361 141 S CA 0.262 58.487 58.200 0.043 0.000 1.009 141 S CB 0.384 63.632 63.200 0.079 0.000 0.888 141 S HN 0.619 nan 8.310 nan 0.000 0.553 142 T N 1.604 116.159 114.554 0.002 0.000 2.821 142 T HA -0.096 4.255 4.350 0.001 0.000 0.267 142 T C 2.102 176.798 174.700 -0.008 0.000 1.046 142 T CA 1.542 63.563 62.100 -0.131 0.000 1.139 142 T CB -0.600 67.996 68.868 -0.453 0.000 0.871 142 T HN 0.719 nan 8.240 nan 0.000 0.454 143 S N 0.707 116.542 115.700 0.226 0.000 2.368 143 S HA -0.148 4.322 4.470 0.001 0.000 0.225 143 S C 2.116 176.795 174.600 0.133 0.000 1.030 143 S CA 1.638 60.007 58.200 0.282 0.000 0.999 143 S CB -0.263 63.096 63.200 0.266 0.000 0.844 143 S HN 0.639 nan 8.310 nan 0.000 0.459 144 E N -0.035 120.221 120.200 0.094 0.000 2.106 144 E HA -0.097 4.253 4.350 0.001 0.000 0.192 144 E C 1.878 178.504 176.600 0.043 0.000 0.984 144 E CA 1.150 57.591 56.400 0.068 0.000 0.806 144 E CB -0.090 29.645 29.700 0.059 0.000 0.750 144 E HN 0.463 nan 8.360 nan 0.000 0.458 145 I N 1.599 122.180 120.570 0.019 0.000 2.394 145 I HA -0.204 3.967 4.170 0.001 0.000 0.251 145 I C 2.655 178.762 176.117 -0.016 0.000 1.136 145 I CA 1.341 62.636 61.300 -0.008 0.000 1.425 145 I CB -1.382 36.591 38.000 -0.045 0.000 1.079 145 I HN 0.211 nan 8.210 nan 0.000 0.425 146 S N 1.267 116.959 115.700 -0.014 0.000 2.419 146 S HA -0.182 4.289 4.470 0.001 0.000 0.235 146 S C 2.050 176.619 174.600 -0.051 0.000 1.019 146 S CA 0.736 58.916 58.200 -0.033 0.000 0.982 146 S CB -0.456 62.758 63.200 0.024 0.000 0.789 146 S HN 0.426 nan 8.310 nan 0.000 0.490 147 R N 0.639 121.131 120.500 -0.012 0.000 2.120 147 R HA 0.096 4.437 4.340 0.001 0.000 0.234 147 R C 2.172 178.474 176.300 0.004 0.000 1.123 147 R CA 1.605 57.701 56.100 -0.007 0.000 0.975 147 R CB -0.575 29.749 30.300 0.039 0.000 0.866 147 R HN 0.513 nan 8.270 nan 0.000 0.446 148 I N 0.298 120.884 120.570 0.028 0.000 2.617 148 I HA -0.136 4.035 4.170 0.001 0.000 0.256 148 I C 2.427 178.625 176.117 0.135 0.000 1.167 148 I CA 0.694 62.037 61.300 0.071 0.000 1.469 148 I CB -0.242 37.798 38.000 0.066 0.000 1.098 148 I HN 0.130 nan 8.210 nan 0.000 0.436 149 A N 0.695 123.568 122.820 0.089 0.000 1.968 149 A HA -0.149 4.172 4.320 0.001 0.000 0.217 149 A C 2.451 180.037 177.584 0.004 0.000 1.169 149 A CA 0.931 53.077 52.037 0.181 0.000 0.638 149 A CB -0.433 18.601 19.000 0.056 0.000 0.812 149 A HN 0.272 nan 8.150 nan 0.000 0.446 150 R N 0.104 120.521 120.500 -0.139 0.000 2.062 150 R HA -0.140 4.201 4.340 0.001 0.000 0.231 150 R C 2.259 178.467 176.300 -0.154 0.000 1.136 150 R CA 1.901 57.832 56.100 -0.282 0.000 0.948 150 R CB -0.318 29.800 30.300 -0.303 0.000 0.845 150 R HN 0.499 nan 8.270 nan 0.000 0.430 151 K N -0.547 119.814 120.400 -0.065 0.000 2.103 151 K HA -0.108 4.213 4.320 0.001 0.000 0.207 151 K C 1.913 178.432 176.600 -0.135 0.000 1.048 151 K CA 1.638 57.899 56.287 -0.044 0.000 0.930 151 K CB -0.340 32.166 32.500 0.009 0.000 0.716 151 K HN 0.344 nan 8.250 nan 0.000 0.444 152 G N -0.188 108.498 108.800 -0.190 0.000 2.433 152 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 152 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 152 G C 0.912 175.226 174.900 -0.977 0.000 1.186 152 G CA 1.113 45.784 45.100 -0.714 0.000 0.779 152 G HN 0.461 nan 8.290 nan 0.000 0.543 153 S N -1.630 113.668 115.700 -0.670 0.000 2.745 153 S HA 0.471 4.942 4.470 0.001 0.000 0.232 153 S C 1.159 175.637 174.600 -0.203 0.000 0.804 153 S CA 0.509 58.466 58.200 -0.405 0.000 1.071 153 S CB -0.167 62.775 63.200 -0.429 0.000 1.480 153 S HN 1.688 nan 8.310 nan 0.000 0.467 154 G N 3.438 112.108 108.800 -0.217 0.000 2.774 154 G HA2 -0.488 3.473 3.960 0.001 0.000 0.342 154 G HA3 -0.488 3.473 3.960 0.001 0.000 0.342 154 G C 1.419 175.901 174.900 -0.697 0.000 1.185 154 G CA 1.659 46.566 45.100 -0.322 0.000 0.956 154 G HN 1.921 nan 8.290 nan 0.000 0.561 155 S N 1.583 117.063 115.700 -0.367 0.000 2.537 155 S HA 0.292 4.762 4.470 0.001 0.000 0.240 155 S C 2.447 176.932 174.600 -0.192 0.000 0.981 155 S CA 1.555 59.601 58.200 -0.255 0.000 0.948 155 S CB -0.368 62.903 63.200 0.118 0.000 0.759 155 S HN 1.909 nan 8.310 nan 0.000 0.531 156 A N 1.269 123.989 122.820 -0.166 0.000 2.019 156 A HA -0.080 4.241 4.320 0.001 0.000 0.219 156 A C 2.543 180.062 177.584 -0.107 0.000 1.164 156 A CA 1.300 53.306 52.037 -0.052 0.000 0.644 156 A CB -1.781 17.263 19.000 0.073 0.000 0.805 156 A HN 1.110 nan 8.150 nan 0.000 0.449 157 C N -0.722 118.410 119.300 -0.280 0.000 2.411 157 C HA -0.056 4.404 4.460 0.001 0.000 0.279 157 C C 2.445 177.368 174.990 -0.112 0.000 1.288 157 C CA 0.974 59.831 59.018 -0.268 0.000 1.764 157 C CB -1.485 25.924 27.740 -0.553 0.000 1.974 157 C HN 0.584 nan 8.230 nan 0.000 0.498 158 R N 1.042 121.484 120.500 -0.098 0.000 2.280 158 R HA 0.029 4.370 4.340 0.001 0.000 0.207 158 R C 2.021 178.378 176.300 0.094 0.000 1.043 158 R CA 0.990 57.129 56.100 0.064 0.000 1.006 158 R CB -0.282 30.070 30.300 0.087 0.000 0.885 158 R HN 0.522 nan 8.270 nan 0.000 0.467 159 S N 0.730 116.450 115.700 0.033 0.000 2.631 159 S HA 0.179 4.649 4.470 0.001 0.000 0.217 159 S C 1.291 175.885 174.600 -0.009 0.000 0.958 159 S CA 0.170 58.386 58.200 0.027 0.000 0.920 159 S CB 0.174 63.387 63.200 0.021 0.000 0.776 159 S HN 0.240 nan 8.310 nan 0.000 0.517 160 L N -0.124 121.074 121.223 -0.042 0.000 2.592 160 L HA 0.343 4.684 4.340 0.001 0.000 0.227 160 L C -0.459 176.166 176.870 -0.409 0.000 1.127 160 L CA 0.361 55.061 54.840 -0.234 0.000 0.884 160 L CB 0.103 41.961 42.059 -0.335 0.000 1.065 160 L HN 0.233 nan 8.230 nan 0.000 0.457 161 F N -0.900 119.046 119.950 -0.007 0.000 2.593 161 F HA 0.629 5.157 4.527 0.001 0.000 0.320 161 F C 0.880 176.678 175.800 -0.002 0.000 1.060 161 F CA -0.847 57.155 58.000 0.004 0.000 0.940 161 F CB 1.446 40.457 39.000 0.019 0.000 1.268 161 F HN -0.254 nan 8.300 nan 0.000 0.475 162 G N -0.190 108.738 108.800 0.214 0.000 2.531 162 G HA2 0.532 4.493 3.960 0.001 0.000 0.313 162 G HA3 0.532 4.493 3.960 0.001 0.000 0.313 162 G C 0.296 175.247 174.900 0.084 0.000 1.238 162 G CA -0.158 45.001 45.100 0.099 0.000 0.994 162 G HN 1.192 nan 8.290 nan 0.000 0.493 163 G N -0.713 108.077 108.800 -0.017 0.000 2.536 163 G HA2 -0.208 3.753 3.960 0.001 0.000 0.280 163 G HA3 -0.208 3.753 3.960 0.001 0.000 0.280 163 G C -0.437 174.245 174.900 -0.363 0.000 1.152 163 G CA 0.668 45.715 45.100 -0.089 0.000 0.970 163 G HN 1.037 nan 8.290 nan 0.000 0.549 164 Y N 0.250 120.572 120.300 0.038 0.000 2.334 164 Y HA 0.612 5.162 4.550 0.001 0.000 0.336 164 Y C 0.410 176.318 175.900 0.013 0.000 0.960 164 Y CA -0.820 57.297 58.100 0.029 0.000 1.164 164 Y CB 1.963 40.443 38.460 0.032 0.000 1.155 164 Y HN 0.428 nan 8.280 nan 0.000 0.478 165 V N 2.910 122.887 119.914 0.106 0.000 2.555 165 V HA 0.869 4.989 4.120 0.001 0.000 0.302 165 V C -0.091 176.073 176.094 0.116 0.000 1.038 165 V CA -1.047 61.296 62.300 0.072 0.000 0.887 165 V CB 1.567 33.456 31.823 0.111 0.000 0.991 165 V HN 0.853 nan 8.190 nan 0.000 0.434 166 A N 3.781 126.666 122.820 0.109 0.000 2.325 166 A HA 0.754 5.074 4.320 0.001 0.000 0.333 166 A C -1.376 176.391 177.584 0.305 0.000 1.155 166 A CA -0.506 51.680 52.037 0.249 0.000 0.814 166 A CB 1.161 20.347 19.000 0.309 0.000 1.206 166 A HN 0.954 nan 8.150 nan 0.000 0.482 167 W N 3.511 124.891 121.300 0.133 0.000 2.299 167 W HA 0.453 5.114 4.660 0.001 0.000 0.319 167 W C -0.416 176.115 176.519 0.020 0.000 1.008 167 W CA -1.139 56.234 57.345 0.048 0.000 1.384 167 W CB 0.218 29.672 29.460 -0.009 0.000 1.220 167 W HN 0.849 nan 8.180 nan 0.000 0.402 171 K N -0.014 120.323 120.400 -0.106 0.000 2.373 171 K HA 0.497 4.818 4.320 0.001 0.000 0.200 171 K C 0.934 177.502 176.600 -0.054 0.000 1.054 171 K CA 0.298 56.541 56.287 -0.073 0.000 1.065 171 K CB 1.609 34.075 32.500 -0.058 0.000 0.886 171 K HN 0.604 nan 8.250 nan 0.000 0.546 172 A N 1.352 124.119 122.820 -0.088 0.000 2.310 172 A HA 0.232 4.553 4.320 0.001 0.000 0.299 172 A C 0.243 177.828 177.584 0.002 0.000 1.147 172 A CA -0.487 51.532 52.037 -0.029 0.000 0.818 172 A CB 0.618 19.583 19.000 -0.060 0.000 1.096 172 A HN 0.081 nan 8.150 nan 0.000 0.495 173 E N 0.854 121.077 120.200 0.038 0.000 2.274 173 E HA -0.128 4.223 4.350 0.001 0.000 0.194 173 E C 0.957 177.590 176.600 0.055 0.000 0.996 173 E CA 1.426 57.849 56.400 0.038 0.000 0.840 173 E CB 0.002 29.724 29.700 0.037 0.000 0.772 173 E HN 0.794 nan 8.360 nan 0.000 0.491 174 D N -0.434 120.021 120.400 0.092 0.000 2.348 174 D HA 0.030 4.671 4.640 0.001 0.000 0.211 174 D C 1.159 177.524 176.300 0.107 0.000 0.998 174 D CA 0.722 54.787 54.000 0.108 0.000 0.873 174 D CB -0.100 40.787 40.800 0.145 0.000 0.925 174 D HN 0.194 nan 8.370 nan 0.000 0.524 175 G N 2.314 111.153 108.800 0.065 0.000 2.221 175 G HA2 -0.329 3.632 3.960 0.001 0.000 0.265 175 G HA3 -0.329 3.632 3.960 0.001 0.000 0.265 175 G C 0.788 175.699 174.900 0.018 0.000 1.041 175 G CA 0.584 45.698 45.100 0.022 0.000 0.807 175 G HN 0.717 nan 8.290 nan 0.000 0.502 176 H N -0.079 119.019 119.070 0.047 0.000 2.555 176 H HA 0.074 4.630 4.556 0.001 0.000 0.269 176 H C 1.180 176.539 175.328 0.052 0.000 0.988 176 H CA 1.176 57.251 56.048 0.045 0.000 1.178 176 H CB 0.297 30.080 29.762 0.035 0.000 1.373 176 H HN 0.521 nan 8.280 nan 0.000 0.588 177 D N 0.179 120.327 120.400 -0.419 0.000 2.469 177 D HA 0.109 4.750 4.640 0.001 0.000 0.215 177 D C 0.463 176.724 176.300 -0.064 0.000 1.154 177 D CA -0.312 53.548 54.000 -0.233 0.000 0.832 177 D CB 0.153 40.746 40.800 -0.344 0.000 1.008 177 D HN 0.136 nan 8.370 nan 0.000 0.506 181 V N 2.141 121.972 119.914 -0.138 0.000 2.760 181 V HA 0.478 4.599 4.120 0.001 0.000 0.309 181 V C -0.024 175.751 176.094 -0.531 0.000 1.077 181 V CA -0.479 61.593 62.300 -0.380 0.000 0.910 181 V CB 1.966 33.727 31.823 -0.103 0.000 1.008 181 V HN 0.991 nan 8.190 nan 0.000 0.424 182 Q N 2.736 122.037 119.800 -0.831 0.000 2.295 182 Q HA 0.383 4.724 4.340 0.001 0.000 0.259 182 Q C 0.463 176.358 176.000 -0.175 0.000 0.976 182 Q CA -0.111 55.404 55.803 -0.480 0.000 0.923 182 Q CB 1.086 29.562 28.738 -0.437 0.000 1.185 182 Q HN 0.752 nan 8.270 nan 0.000 0.410 183 I N 2.439 122.974 120.570 -0.058 0.000 2.584 183 I HA 0.088 4.258 4.170 0.001 0.000 0.255 183 I C 0.500 176.609 176.117 -0.014 0.000 1.145 183 I CA 0.478 61.761 61.300 -0.028 0.000 1.462 183 I CB 0.285 38.280 38.000 -0.008 0.000 1.102 183 I HN 0.611 nan 8.210 nan 0.000 0.433 184 A N 0.949 123.806 122.820 0.061 0.000 2.583 184 A HA 0.410 4.731 4.320 0.001 0.000 0.298 184 A C -1.464 176.243 177.584 0.206 0.000 1.055 184 A CA -0.953 51.128 52.037 0.074 0.000 0.714 184 A CB 0.595 19.577 19.000 -0.030 0.000 1.277 184 A HN 0.155 nan 8.150 nan 0.000 0.406 185 D N 1.103 121.597 120.400 0.157 0.000 2.411 185 D HA 0.394 5.035 4.640 0.001 0.000 0.251 185 D C 1.460 177.899 176.300 0.233 0.000 1.201 185 D CA 0.210 54.315 54.000 0.176 0.000 0.996 185 D CB 0.441 41.313 40.800 0.121 0.000 1.101 185 D HN 0.633 nan 8.370 nan 0.000 0.504 186 S N -0.456 115.346 115.700 0.169 0.000 2.400 186 S HA -0.261 4.210 4.470 0.001 0.000 0.232 186 S C 1.841 176.542 174.600 0.169 0.000 1.025 186 S CA 1.253 59.552 58.200 0.165 0.000 0.993 186 S CB -1.061 62.177 63.200 0.063 0.000 0.808 186 S HN 0.636 nan 8.310 nan 0.000 0.478 187 S N 1.684 117.458 115.700 0.123 0.000 2.447 187 S HA -0.073 4.398 4.470 0.001 0.000 0.233 187 S C 1.224 175.885 174.600 0.102 0.000 1.006 187 S CA 0.877 59.134 58.200 0.095 0.000 0.957 187 S CB -0.509 62.729 63.200 0.064 0.000 0.773 187 S HN 0.459 nan 8.310 nan 0.000 0.507 188 D N -0.644 119.827 120.400 0.118 0.000 2.363 188 D HA 0.063 4.704 4.640 0.001 0.000 0.226 188 D C -0.308 176.063 176.300 0.117 0.000 1.020 188 D CA 0.439 54.477 54.000 0.063 0.000 0.892 188 D CB 0.060 40.867 40.800 0.012 0.000 0.900 188 D HN 0.588 nan 8.370 nan 0.000 0.531 189 W N 0.459 121.744 121.300 -0.025 0.000 0.769 189 W HA 0.181 4.842 4.660 0.001 0.000 0.324 189 W C -2.475 174.072 176.519 0.048 0.000 0.907 189 W CA -1.635 55.677 57.345 -0.055 0.000 1.089 189 W CB -0.166 29.132 29.460 -0.271 0.000 1.121 189 W HN -0.163 nan 8.180 nan 0.000 0.499 190 P HA -0.188 nan 4.420 nan 0.000 0.217 190 P C 1.058 178.341 177.300 -0.027 0.000 1.148 190 P CA 1.649 64.790 63.100 0.068 0.000 0.828 190 P CB 0.393 32.129 31.700 0.061 0.000 0.783 194 A N 0.430 123.120 122.820 -0.216 0.000 2.449 194 A HA 0.730 5.051 4.320 0.001 0.000 0.302 194 A C -1.483 176.142 177.584 0.069 0.000 1.048 194 A CA -0.661 51.299 52.037 -0.128 0.000 0.708 194 A CB 1.766 20.600 19.000 -0.277 0.000 1.274 194 A HN 0.733 nan 8.150 nan 0.000 0.410 195 C N 3.011 122.366 119.300 0.091 0.000 2.356 195 C HA 0.651 5.112 4.460 0.001 0.000 0.324 195 C C -0.688 174.225 174.990 -0.129 0.000 1.167 195 C CA -0.303 58.749 59.018 0.057 0.000 1.420 195 C CB -0.552 27.320 27.740 0.220 0.000 2.036 195 C HN 0.714 nan 8.230 nan 0.000 0.435 196 V N 7.721 127.521 119.914 -0.189 0.000 2.432 196 V HA 0.357 4.477 4.120 0.001 0.000 0.275 196 V C 0.117 176.055 176.094 -0.260 0.000 1.043 196 V CA -0.158 62.008 62.300 -0.224 0.000 0.925 196 V CB 1.312 33.018 31.823 -0.196 0.000 0.985 196 V HN 0.736 nan 8.190 nan 0.000 0.466 197 L N 5.699 126.758 121.223 -0.274 0.000 2.283 197 L HA 0.402 4.743 4.340 0.001 0.000 0.281 197 L C -0.292 176.450 176.870 -0.213 0.000 1.033 197 L CA -0.616 54.031 54.840 -0.321 0.000 0.848 197 L CB 1.512 43.320 42.059 -0.419 0.000 1.226 197 L HN 0.395 nan 8.230 nan 0.000 0.429 198 V N 4.721 124.532 119.914 -0.173 0.000 2.403 198 V HA 0.049 4.170 4.120 0.001 0.000 0.265 198 V C 0.563 176.621 176.094 -0.059 0.000 1.034 198 V CA -0.193 62.050 62.300 -0.095 0.000 1.036 198 V CB 1.104 32.883 31.823 -0.074 0.000 1.032 198 V HN 0.370 nan 8.190 nan 0.000 0.478 199 V N 4.651 124.554 119.914 -0.017 0.000 2.498 199 V HA 0.145 4.266 4.120 0.001 0.000 0.279 199 V C 0.875 176.988 176.094 0.032 0.000 1.048 199 V CA -0.193 62.120 62.300 0.022 0.000 0.967 199 V CB 1.718 33.580 31.823 0.064 0.000 0.988 199 V HN 0.904 nan 8.190 nan 0.000 0.473 200 S N 3.544 119.264 115.700 0.034 0.000 2.643 200 S HA -0.043 4.428 4.470 0.001 0.000 0.329 200 S C 0.313 174.938 174.600 0.042 0.000 1.193 200 S CA -0.022 58.199 58.200 0.034 0.000 1.293 200 S CB -0.607 62.613 63.200 0.034 0.000 1.205 200 S HN 0.865 nan 8.310 nan 0.000 0.550 201 D N 3.015 123.443 120.400 0.046 0.000 2.398 201 D HA 0.055 4.696 4.640 0.001 0.000 0.250 201 D C 0.491 176.820 176.300 0.048 0.000 1.287 201 D CA 0.028 54.062 54.000 0.058 0.000 0.992 201 D CB -0.016 40.826 40.800 0.069 0.000 1.071 201 D HN 0.488 nan 8.370 nan 0.000 0.514 202 I N 3.035 123.629 120.570 0.040 0.000 3.749 202 I HA 0.071 4.242 4.170 0.001 0.000 0.314 202 I C 0.011 176.146 176.117 0.030 0.000 1.278 202 I CA 0.067 61.386 61.300 0.031 0.000 1.158 202 I CB -0.467 37.546 38.000 0.022 0.000 1.018 202 I HN 0.326 nan 8.210 nan 0.000 0.435 203 K N -0.195 120.230 120.400 0.042 0.000 2.551 203 K HA 0.440 4.760 4.320 0.001 0.000 0.269 203 K C -1.249 175.389 176.600 0.063 0.000 0.949 203 K CA -0.938 55.374 56.287 0.043 0.000 0.849 203 K CB 1.185 33.706 32.500 0.034 0.000 1.411 203 K HN -0.207 nan 8.250 nan 0.000 0.432 204 K N 2.153 122.590 120.400 0.061 0.000 2.258 204 K HA 0.179 4.500 4.320 0.001 0.000 0.284 204 K C -0.815 175.847 176.600 0.103 0.000 1.051 204 K CA -0.588 55.746 56.287 0.079 0.000 0.923 204 K CB 0.715 33.252 32.500 0.062 0.000 1.046 204 K HN 0.494 nan 8.250 nan 0.000 0.474 205 D N 1.487 121.981 120.400 0.156 0.000 2.340 205 D HA 0.129 4.770 4.640 0.001 0.000 0.251 205 D C 0.104 176.549 176.300 0.243 0.000 1.080 205 D CA -0.520 53.618 54.000 0.230 0.000 0.971 205 D CB 1.435 42.490 40.800 0.425 0.000 1.137 205 D HN 0.050 nan 8.370 nan 0.000 0.475 206 V N 1.406 121.471 119.914 0.252 0.000 2.655 206 V HA 0.026 4.147 4.120 0.001 0.000 0.300 206 V C 1.059 177.374 176.094 0.368 0.000 1.044 206 V CA -0.286 62.154 62.300 0.233 0.000 1.095 206 V CB 0.723 32.632 31.823 0.143 0.000 0.952 206 V HN 0.649 nan 8.190 nan 0.000 0.485 207 S N 3.605 119.441 115.700 0.227 0.000 2.576 207 S HA 0.078 4.549 4.470 0.001 0.000 0.272 207 S C 1.294 176.040 174.600 0.244 0.000 1.352 207 S CA 0.078 58.396 58.200 0.197 0.000 1.021 207 S CB 0.957 64.221 63.200 0.107 0.000 0.887 207 S HN 0.685 nan 8.310 nan 0.000 0.542 208 S N 1.929 117.757 115.700 0.214 0.000 2.370 208 S HA -0.112 4.359 4.470 0.001 0.000 0.226 208 S C 2.008 176.541 174.600 -0.111 0.000 1.033 208 S CA 1.749 60.074 58.200 0.208 0.000 1.011 208 S CB -0.972 62.350 63.200 0.204 0.000 0.852 208 S HN 0.892 nan 8.310 nan 0.000 0.457 209 T N 1.831 116.353 114.554 -0.054 0.000 2.595 209 T HA -0.178 4.173 4.350 0.001 0.000 0.264 209 T C 1.973 176.585 174.700 -0.147 0.000 1.058 209 T CA 1.520 63.556 62.100 -0.108 0.000 1.166 209 T CB -0.495 68.349 68.868 -0.040 0.000 0.863 209 T HN 0.208 nan 8.240 nan 0.000 0.415 210 Q N 1.103 120.864 119.800 -0.065 0.000 2.050 210 Q HA 0.167 4.508 4.340 0.001 0.000 0.202 210 Q C 1.600 177.551 176.000 -0.082 0.000 0.980 210 Q CA 1.134 56.901 55.803 -0.060 0.000 0.840 210 Q CB -1.183 27.550 28.738 -0.008 0.000 0.898 210 Q HN 0.597 nan 8.270 nan 0.000 0.424 214 L N 2.085 123.200 121.223 -0.181 0.000 2.141 214 L HA 0.142 4.482 4.340 0.001 0.000 0.209 214 L C 1.860 178.650 176.870 -0.132 0.000 1.094 214 L CA 2.699 57.470 54.840 -0.114 0.000 0.763 214 L CB -0.473 41.544 42.059 -0.069 0.000 0.908 214 L HN 0.420 nan 8.230 nan 0.000 0.437 215 T N -1.293 113.145 114.554 -0.194 0.000 2.857 215 T HA -0.093 4.257 4.350 0.001 0.000 0.266 215 T C 1.959 176.351 174.700 -0.514 0.000 1.048 215 T CA 1.429 63.379 62.100 -0.250 0.000 1.139 215 T CB -0.210 68.580 68.868 -0.129 0.000 0.874 215 T HN 0.181 nan 8.240 nan 0.000 0.455 216 V N 1.764 121.311 119.914 -0.611 0.000 2.343 216 V HA -0.133 3.988 4.120 0.001 0.000 0.247 216 V C 2.814 178.798 176.094 -0.184 0.000 1.051 216 V CA 1.755 63.750 62.300 -0.508 0.000 1.036 216 V CB -1.029 30.611 31.823 -0.304 0.000 0.654 216 V HN 0.517 nan 8.190 nan 0.000 0.451 217 A N -0.008 122.725 122.820 -0.145 0.000 2.067 217 A HA -0.066 4.255 4.320 0.001 0.000 0.217 217 A C 2.230 179.800 177.584 -0.022 0.000 1.156 217 A CA 1.875 53.876 52.037 -0.060 0.000 0.683 217 A CB -0.353 18.615 19.000 -0.053 0.000 0.808 217 A HN 0.641 nan 8.150 nan 0.000 0.455 218 T N -5.160 109.377 114.554 -0.027 0.000 2.966 218 T HA 0.224 4.574 4.350 0.001 0.000 0.254 218 T C 0.748 175.473 174.700 0.041 0.000 0.961 218 T CA 0.622 62.737 62.100 0.025 0.000 0.915 218 T CB -0.344 68.568 68.868 0.074 0.000 1.186 218 T HN 0.189 nan 8.240 nan 0.000 0.505 219 S N 1.465 117.185 115.700 0.033 0.000 2.448 219 S HA 0.207 4.677 4.470 0.001 0.000 0.279 219 S C 1.013 175.702 174.600 0.148 0.000 1.195 219 S CA -0.464 57.792 58.200 0.094 0.000 1.051 219 S CB 0.549 63.823 63.200 0.123 0.000 0.948 219 S HN 0.411 nan 8.310 nan 0.000 0.493 220 E N 4.018 124.281 120.200 0.104 0.000 2.152 220 E HA -0.053 4.298 4.350 0.001 0.000 0.192 220 E C 1.494 178.161 176.600 0.112 0.000 0.983 220 E CA 0.817 57.273 56.400 0.095 0.000 0.818 220 E CB -0.060 29.669 29.700 0.048 0.000 0.758 220 E HN 0.720 nan 8.360 nan 0.000 0.467 221 L N 0.248 121.541 121.223 0.118 0.000 2.275 221 L HA -0.102 4.239 4.340 0.001 0.000 0.215 221 L C 2.311 179.268 176.870 0.146 0.000 1.119 221 L CA 0.436 55.340 54.840 0.107 0.000 0.790 221 L CB -0.347 41.769 42.059 0.095 0.000 0.919 221 L HN 0.103 nan 8.230 nan 0.000 0.443 222 F N 1.417 121.402 119.950 0.058 0.000 2.202 222 F HA -0.250 4.277 4.527 0.001 0.000 0.301 222 F C 2.512 178.349 175.800 0.061 0.000 1.082 222 F CA 1.591 59.638 58.000 0.077 0.000 1.313 222 F CB -0.156 38.898 39.000 0.090 0.000 1.024 222 F HN -0.062 nan 8.300 nan 0.000 0.495 223 K N 0.276 120.724 120.400 0.079 0.000 2.026 223 K HA -0.278 4.043 4.320 0.001 0.000 0.208 223 K C 2.126 178.677 176.600 -0.082 0.000 1.048 223 K CA 1.899 58.176 56.287 -0.017 0.000 0.929 223 K CB -0.344 32.184 32.500 0.047 0.000 0.713 223 K HN 0.239 nan 8.250 nan 0.000 0.439 224 E N 0.884 121.066 120.200 -0.030 0.000 2.153 224 E HA -0.183 4.168 4.350 0.001 0.000 0.194 224 E C 1.986 178.571 176.600 -0.025 0.000 0.988 224 E CA 1.177 57.572 56.400 -0.008 0.000 0.811 224 E CB -0.058 29.651 29.700 0.015 0.000 0.746 224 E HN 0.291 nan 8.360 nan 0.000 0.466 225 R N 0.508 120.946 120.500 -0.104 0.000 2.066 225 R HA -0.100 4.241 4.340 0.001 0.000 0.232 225 R C 2.486 178.660 176.300 -0.210 0.000 1.131 225 R CA 1.865 57.885 56.100 -0.133 0.000 0.955 225 R CB -0.527 29.683 30.300 -0.150 0.000 0.851 225 R HN 0.466 nan 8.270 nan 0.000 0.432 226 I N -2.038 118.303 120.570 -0.381 0.000 2.500 226 I HA -0.037 4.134 4.170 0.001 0.000 0.252 226 I C 1.215 177.231 176.117 -0.168 0.000 1.142 226 I CA 1.175 62.287 61.300 -0.314 0.000 1.451 226 I CB -0.298 37.440 38.000 -0.436 0.000 1.093 226 I HN 0.150 nan 8.210 nan 0.000 0.430 227 E N 0.259 120.388 120.200 -0.117 0.000 2.086 227 E HA -0.172 4.179 4.350 0.001 0.000 0.190 227 E C 1.772 178.379 176.600 0.011 0.000 0.975 227 E CA 1.394 57.767 56.400 -0.045 0.000 0.813 227 E CB -0.038 29.652 29.700 -0.018 0.000 0.768 227 E HN 0.677 nan 8.360 nan 0.000 0.457 228 H N -0.349 118.682 119.070 -0.065 0.000 2.426 228 H HA 0.114 4.671 4.556 0.001 0.000 0.286 228 H C 1.906 177.217 175.328 -0.029 0.000 0.990 228 H CA 0.527 56.551 56.048 -0.040 0.000 1.237 228 H CB 0.049 29.794 29.762 -0.029 0.000 1.466 228 H HN -0.109 nan 8.280 nan 0.000 0.525 229 V N 0.426 120.310 119.914 -0.050 0.000 2.237 229 V HA -0.236 3.885 4.120 0.001 0.000 0.245 229 V C 2.364 178.402 176.094 -0.093 0.000 1.046 229 V CA 1.825 64.080 62.300 -0.074 0.000 1.007 229 V CB -0.681 31.155 31.823 0.021 0.000 0.638 229 V HN 0.304 nan 8.190 nan 0.000 0.445 230 V N 0.153 120.026 119.914 -0.067 0.000 2.270 230 V HA -0.122 3.999 4.120 0.001 0.000 0.245 230 V C 0.135 176.223 176.094 -0.010 0.000 1.043 230 V CA 2.369 64.654 62.300 -0.026 0.000 1.014 230 V CB -1.888 29.915 31.823 -0.034 0.000 0.645 230 V HN 0.494 nan 8.190 nan 0.000 0.447 231 P HA -0.214 nan 4.420 nan 0.000 0.216 231 P C 1.682 178.974 177.300 -0.014 0.000 1.150 231 P CA 1.661 64.724 63.100 -0.061 0.000 0.843 231 P CB 0.003 31.641 31.700 -0.102 0.000 0.787 232 K N -0.222 120.116 120.400 -0.105 0.000 2.062 232 K HA -0.129 4.192 4.320 0.001 0.000 0.205 232 K C 2.334 178.915 176.600 -0.030 0.000 1.051 232 K CA 1.009 57.230 56.287 -0.110 0.000 0.941 232 K CB -0.172 32.158 32.500 -0.283 0.000 0.719 232 K HN -0.151 nan 8.250 nan 0.000 0.440 233 R N -0.320 120.170 120.500 -0.015 0.000 2.115 233 R HA -0.111 4.230 4.340 0.001 0.000 0.226 233 R C 2.075 178.403 176.300 0.045 0.000 1.100 233 R CA 1.087 57.191 56.100 0.007 0.000 0.980 233 R CB -0.351 29.953 30.300 0.007 0.000 0.875 233 R HN 0.236 nan 8.270 nan 0.000 0.445 234 F N 1.648 121.572 119.950 -0.043 0.000 2.095 234 F HA -0.190 4.338 4.527 0.001 0.000 0.298 234 F C 1.889 177.680 175.800 -0.016 0.000 1.104 234 F CA 1.963 59.950 58.000 -0.022 0.000 1.232 234 F CB -0.038 38.943 39.000 -0.031 0.000 0.987 234 F HN 0.066 nan 8.300 nan 0.000 0.475 235 E N 0.068 120.341 120.200 0.123 0.000 2.047 235 E HA -0.063 4.288 4.350 0.001 0.000 0.191 235 E C 1.074 177.640 176.600 -0.057 0.000 0.987 235 E CA 0.869 57.287 56.400 0.030 0.000 0.799 235 E CB -0.444 29.296 29.700 0.066 0.000 0.752 235 E HN 0.166 nan 8.360 nan 0.000 0.449 239 K N 1.088 121.406 120.400 -0.136 0.000 2.009 239 K HA -0.038 4.282 4.320 0.001 0.000 0.210 239 K C 1.750 178.264 176.600 -0.142 0.000 1.049 239 K CA 1.917 58.133 56.287 -0.120 0.000 0.929 239 K CB -0.199 32.250 32.500 -0.084 0.000 0.714 239 K HN 0.273 nan 8.250 nan 0.000 0.440 240 A N 1.413 124.176 122.820 -0.095 0.000 1.927 240 A HA -0.202 4.119 4.320 0.001 0.000 0.220 240 A C 2.110 179.543 177.584 -0.253 0.000 1.185 240 A CA 1.895 53.880 52.037 -0.086 0.000 0.639 240 A CB -0.689 18.353 19.000 0.071 0.000 0.820 240 A HN 0.412 nan 8.150 nan 0.000 0.451 241 I N 0.099 120.534 120.570 -0.225 0.000 2.202 241 I HA -0.211 3.959 4.170 0.001 0.000 0.242 241 I C 2.508 178.262 176.117 -0.604 0.000 1.091 241 I CA 1.560 62.596 61.300 -0.441 0.000 1.368 241 I CB -0.425 37.446 38.000 -0.215 0.000 1.058 241 I HN 0.351 nan 8.210 nan 0.000 0.410 242 V N -1.471 118.217 119.914 -0.377 0.000 2.626 242 V HA -0.176 3.945 4.120 0.001 0.000 0.252 242 V C 1.677 177.543 176.094 -0.381 0.000 1.067 242 V CA 1.620 63.722 62.300 -0.330 0.000 1.081 242 V CB -0.805 30.895 31.823 -0.205 0.000 0.686 242 V HN 0.434 nan 8.190 nan 0.000 0.468 243 E N -0.148 119.810 120.200 -0.402 0.000 2.474 243 E HA 0.172 4.523 4.350 0.001 0.000 0.195 243 E C 0.133 176.415 176.600 -0.530 0.000 1.039 243 E CA -0.201 55.979 56.400 -0.366 0.000 0.881 243 E CB 0.054 29.611 29.700 -0.238 0.000 0.970 243 E HN 0.642 nan 8.360 nan 0.000 0.486 244 K N 1.720 121.531 120.400 -0.982 0.000 3.077 244 K HA -0.187 4.134 4.320 0.001 0.000 0.264 244 K C -0.577 175.671 176.600 -0.588 0.000 1.008 244 K CA 0.603 55.995 56.287 -1.491 0.000 0.740 244 K CB -1.113 30.731 32.500 -1.094 0.000 1.273 244 K HN 0.099 nan 8.250 nan 0.000 0.477 245 D N 0.313 120.496 120.400 -0.362 0.000 2.479 245 D HA 0.103 4.743 4.640 0.001 0.000 0.218 245 D C 0.527 176.977 176.300 0.251 0.000 1.131 245 D CA -0.595 53.397 54.000 -0.013 0.000 0.916 245 D CB 0.133 40.906 40.800 -0.044 0.000 1.022 245 D HN 0.135 nan 8.370 nan 0.000 0.515 246 F N 3.672 123.798 119.950 0.293 0.000 2.134 246 F HA -0.126 4.402 4.527 0.001 0.000 0.299 246 F C 2.088 178.067 175.800 0.298 0.000 1.097 246 F CA 1.656 59.899 58.000 0.405 0.000 1.264 246 F CB -0.155 39.036 39.000 0.317 0.000 1.001 246 F HN 0.430 nan 8.300 nan 0.000 0.479 247 A N -0.621 122.317 122.820 0.196 0.000 1.892 247 A HA -0.248 4.073 4.320 0.001 0.000 0.218 247 A C 2.230 179.794 177.584 -0.033 0.000 1.188 247 A CA 2.603 54.676 52.037 0.060 0.000 0.631 247 A CB -1.462 17.603 19.000 0.108 0.000 0.822 247 A HN 0.438 nan 8.150 nan 0.000 0.447 248 T N -1.187 113.378 114.554 0.018 0.000 2.812 248 T HA -0.054 4.296 4.350 0.001 0.000 0.264 248 T C 1.602 176.288 174.700 -0.023 0.000 1.042 248 T CA 1.320 63.418 62.100 -0.003 0.000 1.140 248 T CB -0.364 68.513 68.868 0.016 0.000 0.870 248 T HN 0.488 nan 8.240 nan 0.000 0.445 249 F N 2.449 122.328 119.950 -0.119 0.000 2.126 249 F HA -0.042 4.485 4.527 0.001 0.000 0.299 249 F C 2.363 177.999 175.800 -0.274 0.000 1.096 249 F CA 1.091 59.015 58.000 -0.126 0.000 1.255 249 F CB -0.620 38.402 39.000 0.037 0.000 0.997 249 F HN 0.135 nan 8.300 nan 0.000 0.479 250 A N 0.214 122.718 122.820 -0.526 0.000 1.873 250 A HA -0.181 4.140 4.320 0.001 0.000 0.215 250 A C 2.305 179.639 177.584 -0.417 0.000 1.186 250 A CA 1.723 53.367 52.037 -0.656 0.000 0.616 250 A CB -0.860 17.646 19.000 -0.824 0.000 0.823 250 A HN 0.469 nan 8.150 nan 0.000 0.442 251 K N -0.491 119.750 120.400 -0.266 0.000 2.026 251 K HA -0.176 4.145 4.320 0.001 0.000 0.208 251 K C 1.814 178.315 176.600 -0.165 0.000 1.048 251 K CA 1.590 57.781 56.287 -0.159 0.000 0.929 251 K CB -0.102 32.353 32.500 -0.074 0.000 0.713 251 K HN 0.336 nan 8.250 nan 0.000 0.439 252 E N 0.602 120.690 120.200 -0.187 0.000 2.110 252 E HA -0.070 4.280 4.350 0.001 0.000 0.193 252 E C 0.813 177.291 176.600 -0.204 0.000 0.988 252 E CA 0.764 57.070 56.400 -0.158 0.000 0.804 252 E CB -0.430 29.187 29.700 -0.138 0.000 0.745 252 E HN 0.322 nan 8.360 nan 0.000 0.458 257 S N -0.191 115.653 115.700 0.240 0.000 2.357 257 S HA -0.090 4.380 4.470 0.001 0.000 0.221 257 S C 1.681 176.553 174.600 0.455 0.000 1.031 257 S CA 1.492 59.946 58.200 0.423 0.000 0.982 257 S CB -0.207 63.304 63.200 0.519 0.000 0.853 257 S HN 0.246 nan 8.310 nan 0.000 0.458 258 N N 1.227 120.133 118.700 0.344 0.000 2.223 258 N HA -0.039 4.702 4.740 0.001 0.000 0.185 258 N C 1.914 177.526 175.510 0.170 0.000 1.016 258 N CA 1.199 54.398 53.050 0.249 0.000 0.863 258 N CB -0.862 37.753 38.487 0.214 0.000 0.983 258 N HN 0.444 nan 8.380 nan 0.000 0.429 259 S N 0.334 116.135 115.700 0.168 0.000 2.355 259 S HA -0.090 4.381 4.470 0.001 0.000 0.222 259 S C 1.751 176.437 174.600 0.143 0.000 1.031 259 S CA 0.537 58.818 58.200 0.135 0.000 0.993 259 S CB -0.398 62.878 63.200 0.126 0.000 0.859 259 S HN 0.322 nan 8.310 nan 0.000 0.453 260 F N 2.854 122.798 119.950 -0.009 0.000 2.069 260 F HA -0.126 4.402 4.527 0.001 0.000 0.298 260 F C 2.276 177.914 175.800 -0.270 0.000 1.113 260 F CA 2.229 60.128 58.000 -0.167 0.000 1.214 260 F CB -1.223 37.600 39.000 -0.294 0.000 0.978 260 F HN 0.367 nan 8.300 nan 0.000 0.474 261 H N 0.059 118.766 119.070 -0.604 0.000 2.457 261 H HA 0.047 4.603 4.556 0.001 0.000 0.294 261 H C 2.365 177.497 175.328 -0.326 0.000 1.064 261 H CA 1.141 56.792 56.048 -0.661 0.000 1.330 261 H CB -0.640 28.875 29.762 -0.411 0.000 1.395 261 H HN 0.437 nan 8.280 nan 0.000 0.541 262 A N 0.902 123.685 122.820 -0.062 0.000 1.933 262 A HA -0.162 4.159 4.320 0.001 0.000 0.218 262 A C 2.668 180.242 177.584 -0.017 0.000 1.175 262 A CA 2.133 54.161 52.037 -0.014 0.000 0.628 262 A CB -0.815 18.208 19.000 0.039 0.000 0.814 262 A HN 0.553 nan 8.150 nan 0.000 0.444 263 T N -3.741 110.822 114.554 0.015 0.000 2.995 263 T HA -0.123 4.228 4.350 0.001 0.000 0.269 263 T C 1.800 176.516 174.700 0.028 0.000 1.091 263 T CA 1.331 63.499 62.100 0.113 0.000 1.128 263 T CB -0.992 68.083 68.868 0.345 0.000 0.891 263 T HN 0.378 nan 8.240 nan 0.000 0.492 264 C N 0.830 120.046 119.300 -0.140 0.000 2.453 264 C HA 0.167 4.628 4.460 0.001 0.000 0.277 264 C C 2.540 177.378 174.990 -0.253 0.000 1.262 264 C CA 0.350 59.246 59.018 -0.203 0.000 1.718 264 C CB -1.395 26.096 27.740 -0.415 0.000 2.031 264 C HN 0.555 nan 8.230 nan 0.000 0.480 265 L N 1.544 122.613 121.223 -0.257 0.000 2.131 265 L HA -0.092 4.249 4.340 0.001 0.000 0.210 265 L C 1.681 178.462 176.870 -0.149 0.000 1.092 265 L CA 2.095 56.764 54.840 -0.286 0.000 0.759 265 L CB -1.055 40.916 42.059 -0.147 0.000 0.903 265 L HN 0.291 nan 8.230 nan 0.000 0.435 266 D N -1.278 119.087 120.400 -0.059 0.000 2.349 266 D HA 0.004 4.645 4.640 0.001 0.000 0.224 266 D C 0.721 177.041 176.300 0.033 0.000 1.029 266 D CA 0.176 54.182 54.000 0.011 0.000 0.879 266 D CB 0.192 41.021 40.800 0.049 0.000 0.906 266 D HN 0.331 nan 8.370 nan 0.000 0.528 267 S N -0.501 115.195 115.700 -0.007 0.000 2.634 267 S HA 0.380 4.851 4.470 0.001 0.000 0.261 267 S C -0.410 174.243 174.600 0.088 0.000 1.271 267 S CA -0.465 57.747 58.200 0.020 0.000 0.985 267 S CB 0.882 64.064 63.200 -0.030 0.000 0.968 267 S HN 0.193 nan 8.310 nan 0.000 0.568 268 F N 1.717 121.626 119.950 -0.069 0.000 2.617 268 F HA 0.447 4.975 4.527 0.001 0.000 0.325 268 F C -2.785 172.987 175.800 -0.046 0.000 1.179 268 F CA -2.004 55.963 58.000 -0.055 0.000 0.965 268 F CB 0.992 39.972 39.000 -0.034 0.000 1.232 268 F HN 0.311 nan 8.300 nan 0.000 0.461 269 P HA 0.230 nan 4.420 nan 0.000 0.269 269 P C -2.654 174.452 177.300 -0.323 0.000 1.215 269 P CA -0.806 61.875 63.100 -0.697 0.000 0.780 269 P CB 0.074 31.475 31.700 -0.498 0.000 0.898 270 P HA 0.090 nan 4.420 nan 0.000 0.266 270 P C -0.488 176.441 177.300 -0.618 0.000 1.195 270 P CA 0.591 63.442 63.100 -0.414 0.000 0.768 270 P CB 0.291 31.716 31.700 -0.459 0.000 0.838 271 I N 3.393 123.551 120.570 -0.686 0.000 2.339 271 I HA 0.319 4.490 4.170 0.001 0.000 0.290 271 I C -0.306 175.267 176.117 -0.908 0.000 0.994 271 I CA -0.501 60.401 61.300 -0.663 0.000 1.191 271 I CB 0.466 38.198 38.000 -0.447 0.000 1.343 271 I HN 0.175 nan 8.210 nan 0.000 0.458 272 F N 5.899 125.624 119.950 -0.377 0.000 2.444 272 F HA 0.523 5.051 4.527 0.001 0.000 0.342 272 F C -0.166 175.434 175.800 -0.332 0.000 1.121 272 F CA -0.484 57.347 58.000 -0.282 0.000 0.997 272 F CB 0.940 39.844 39.000 -0.160 0.000 1.130 272 F HN 0.290 nan 8.300 nan 0.000 0.454 276 D N -0.450 119.918 120.400 -0.054 0.000 2.221 276 D HA -0.075 4.566 4.640 0.001 0.000 0.204 276 D C 0.966 177.264 176.300 -0.004 0.000 0.982 276 D CA 1.874 55.851 54.000 -0.038 0.000 0.857 276 D CB -0.318 40.466 40.800 -0.026 0.000 0.934 276 D HN 0.635 nan 8.370 nan 0.000 0.475 277 T N -0.160 114.405 114.554 0.019 0.000 2.732 277 T HA -0.075 4.276 4.350 0.001 0.000 0.261 277 T C 2.187 176.932 174.700 0.075 0.000 1.040 277 T CA 1.179 63.324 62.100 0.075 0.000 1.145 277 T CB -0.262 68.660 68.868 0.090 0.000 0.866 277 T HN 0.037 nan 8.240 nan 0.000 0.427 278 S N 1.707 117.419 115.700 0.020 0.000 2.378 278 S HA -0.200 4.271 4.470 0.001 0.000 0.229 278 S C 2.015 176.492 174.600 -0.205 0.000 1.052 278 S CA 1.454 59.610 58.200 -0.072 0.000 1.084 278 S CB -0.327 62.651 63.200 -0.370 0.000 0.950 278 S HN 0.527 nan 8.310 nan 0.000 0.440 279 K N 0.549 120.829 120.400 -0.201 0.000 2.209 279 K HA 0.002 4.323 4.320 0.001 0.000 0.204 279 K C 2.362 178.937 176.600 -0.042 0.000 1.048 279 K CA 0.837 57.022 56.287 -0.169 0.000 0.940 279 K CB -0.114 32.305 32.500 -0.134 0.000 0.729 279 K HN 0.270 nan 8.250 nan 0.000 0.451 280 R N 0.494 121.025 120.500 0.052 0.000 2.093 280 R HA 0.065 4.406 4.340 0.001 0.000 0.224 280 R C 2.288 178.775 176.300 0.312 0.000 1.101 280 R CA 0.768 56.970 56.100 0.170 0.000 0.979 280 R CB -0.180 30.249 30.300 0.215 0.000 0.877 280 R HN 0.147 nan 8.270 nan 0.000 0.441 281 I N 0.867 121.602 120.570 0.276 0.000 2.179 281 I HA -0.303 3.867 4.170 0.001 0.000 0.242 281 I C 2.276 178.534 176.117 0.235 0.000 1.088 281 I CA 1.456 62.957 61.300 0.334 0.000 1.357 281 I CB -0.233 37.949 38.000 0.303 0.000 1.051 281 I HN 0.125 nan 8.210 nan 0.000 0.409 282 I N -0.088 120.496 120.570 0.023 0.000 2.208 282 I HA -0.364 3.807 4.170 0.001 0.000 0.245 282 I C 2.795 178.953 176.117 0.068 0.000 1.097 282 I CA 1.505 62.654 61.300 -0.252 0.000 1.363 282 I CB -0.338 37.341 38.000 -0.535 0.000 1.051 282 I HN 0.221 nan 8.210 nan 0.000 0.413 283 S N -0.192 115.569 115.700 0.101 0.000 2.359 283 S HA -0.243 4.228 4.470 0.001 0.000 0.224 283 S C 1.763 176.404 174.600 0.068 0.000 1.035 283 S CA 1.577 59.829 58.200 0.087 0.000 1.018 283 S CB -0.412 62.762 63.200 -0.042 0.000 0.876 283 S HN 0.462 nan 8.310 nan 0.000 0.448 284 W N 0.889 122.261 121.300 0.119 0.000 2.388 284 W HA -0.062 4.599 4.660 0.001 0.000 0.294 284 W C 2.835 179.392 176.519 0.063 0.000 1.212 284 W CA 0.560 57.965 57.345 0.100 0.000 1.271 284 W CB -0.915 28.612 29.460 0.112 0.000 1.126 284 W HN 0.342 nan 8.180 nan 0.000 0.535 285 C N -1.284 118.193 119.300 0.296 0.000 2.413 285 C HA -0.235 4.225 4.460 0.001 0.000 0.277 285 C C 2.608 177.669 174.990 0.118 0.000 1.228 285 C CA 1.015 60.151 59.018 0.198 0.000 1.731 285 C CB -1.533 26.368 27.740 0.269 0.000 2.042 285 C HN 0.360 nan 8.230 nan 0.000 0.468 286 H N -0.041 119.164 119.070 0.224 0.000 2.353 286 H HA -0.107 4.449 4.556 0.001 0.000 0.300 286 H C 2.371 177.761 175.328 0.104 0.000 1.090 286 H CA 1.977 58.122 56.048 0.163 0.000 1.327 286 H CB -0.902 28.944 29.762 0.140 0.000 1.383 286 H HN 0.446 nan 8.280 nan 0.000 0.508 287 T N 1.369 116.024 114.554 0.168 0.000 2.684 287 T HA -0.101 4.249 4.350 0.001 0.000 0.267 287 T C 2.359 177.089 174.700 0.049 0.000 1.036 287 T CA 1.102 63.257 62.100 0.092 0.000 1.148 287 T CB -0.271 68.576 68.868 -0.036 0.000 0.863 287 T HN 0.230 nan 8.240 nan 0.000 0.436 288 I N 1.389 121.918 120.570 -0.069 0.000 2.226 288 I HA -0.174 3.997 4.170 0.001 0.000 0.245 288 I C 2.341 178.519 176.117 0.101 0.000 1.100 288 I CA 0.931 62.074 61.300 -0.263 0.000 1.374 288 I CB -0.327 37.508 38.000 -0.276 0.000 1.057 288 I HN 0.193 nan 8.210 nan 0.000 0.413 289 N N 0.517 119.318 118.700 0.169 0.000 2.216 289 N HA -0.168 4.572 4.740 0.001 0.000 0.183 289 N C 1.865 177.506 175.510 0.219 0.000 1.017 289 N CA 1.077 54.266 53.050 0.233 0.000 0.861 289 N CB -0.215 38.393 38.487 0.202 0.000 0.986 289 N HN 0.442 nan 8.380 nan 0.000 0.428 290 Q N -0.430 119.488 119.800 0.196 0.000 2.079 290 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 290 Q C 1.689 177.799 176.000 0.184 0.000 0.974 290 Q CA 0.908 56.817 55.803 0.177 0.000 0.840 290 Q CB -0.154 28.687 28.738 0.173 0.000 0.898 290 Q HN 0.278 nan 8.270 nan 0.000 0.430 291 F N -0.337 119.629 119.950 0.028 0.000 2.095 291 F HA -0.238 4.290 4.527 0.001 0.000 0.298 291 F C 1.288 177.028 175.800 -0.101 0.000 1.104 291 F CA 1.526 59.503 58.000 -0.038 0.000 1.232 291 F CB -0.270 38.631 39.000 -0.164 0.000 0.987 291 F HN 0.092 nan 8.300 nan 0.000 0.475 292 Y N -0.112 120.194 120.300 0.011 0.000 2.546 292 Y HA 0.194 4.745 4.550 0.001 0.000 0.287 292 Y C 2.111 177.984 175.900 -0.044 0.000 1.158 292 Y CA 0.481 58.530 58.100 -0.086 0.000 1.307 292 Y CB -0.368 38.120 38.460 0.048 0.000 1.036 292 Y HN 0.260 nan 8.280 nan 0.000 0.532 293 G N 0.672 109.542 108.800 0.116 0.000 2.184 293 G HA2 -0.305 3.656 3.960 0.001 0.000 0.264 293 G HA3 -0.305 3.656 3.960 0.001 0.000 0.264 293 G C 0.046 175.019 174.900 0.121 0.000 0.975 293 G CA 0.570 45.726 45.100 0.093 0.000 0.642 293 G HN 0.505 nan 8.290 nan 0.000 0.536 294 E N -0.914 119.387 120.200 0.167 0.000 2.408 294 E HA 0.618 4.969 4.350 0.001 0.000 0.275 294 E C -0.908 175.812 176.600 0.200 0.000 0.935 294 E CA -0.771 55.726 56.400 0.161 0.000 0.775 294 E CB 0.892 30.676 29.700 0.139 0.000 1.277 294 E HN -0.002 nan 8.360 nan 0.000 0.455 295 T N 2.365 117.045 114.554 0.210 0.000 2.855 295 T HA 0.184 4.535 4.350 0.001 0.000 0.290 295 T C 0.991 175.931 174.700 0.399 0.000 0.941 295 T CA -0.203 62.051 62.100 0.256 0.000 1.030 295 T CB -0.562 68.420 68.868 0.189 0.000 0.935 295 T HN 0.519 nan 8.240 nan 0.000 0.564 296 I N 1.309 122.071 120.570 0.319 0.000 3.854 296 I HA 0.469 4.640 4.170 0.001 0.000 0.312 296 I C 0.378 176.713 176.117 0.363 0.000 1.273 296 I CA -0.132 61.315 61.300 0.245 0.000 1.298 296 I CB 0.468 38.477 38.000 0.016 0.000 1.071 296 I HN 0.316 nan 8.210 nan 0.000 0.428 297 V N 1.418 121.576 119.914 0.407 0.000 2.925 297 V HA 0.879 5.000 4.120 0.001 0.000 0.311 297 V C -1.212 175.063 176.094 0.302 0.000 1.104 297 V CA -0.227 62.315 62.300 0.403 0.000 0.954 297 V CB 1.978 33.951 31.823 0.250 0.000 1.022 297 V HN 0.304 nan 8.190 nan 0.000 0.427 298 A N 5.126 128.126 122.820 0.300 0.000 2.374 298 A HA 0.864 5.185 4.320 0.001 0.000 0.305 298 A C -1.301 176.332 177.584 0.082 0.000 1.053 298 A CA -0.525 51.529 52.037 0.027 0.000 0.726 298 A CB 1.244 20.197 19.000 -0.078 0.000 1.229 298 A HN 1.454 nan 8.150 nan 0.000 0.431 299 Y N -0.197 120.159 120.300 0.093 0.000 2.453 299 Y HA 0.904 5.455 4.550 0.001 0.000 0.326 299 Y C 0.169 176.112 175.900 0.072 0.000 1.186 299 Y CA -1.022 57.107 58.100 0.049 0.000 1.200 299 Y CB 1.414 39.954 38.460 0.133 0.000 1.247 299 Y HN 0.626 nan 8.280 nan 0.000 0.482 300 T N 2.115 116.769 114.554 0.168 0.000 2.942 300 T HA 0.630 4.981 4.350 0.001 0.000 0.327 300 T C -2.189 172.472 174.700 -0.066 0.000 1.360 300 T CA -0.660 61.579 62.100 0.230 0.000 1.055 300 T CB 0.438 69.415 68.868 0.181 0.000 1.261 300 T HN 0.494 nan 8.240 nan 0.000 0.485 301 F N 2.632 122.763 119.950 0.300 0.000 2.540 301 F HA 0.549 5.077 4.527 0.001 0.000 0.317 301 F C 0.604 176.655 175.800 0.419 0.000 1.104 301 F CA -0.835 57.333 58.000 0.280 0.000 0.913 301 F CB 1.884 40.971 39.000 0.144 0.000 1.170 301 F HN 0.480 nan 8.300 nan 0.000 0.450 302 D N 0.860 121.472 120.400 0.354 0.000 2.481 302 D HA 0.390 5.030 4.640 0.001 0.000 0.283 302 D C 0.080 176.501 176.300 0.201 0.000 1.192 302 D CA -0.336 53.797 54.000 0.221 0.000 1.100 302 D CB 0.553 41.385 40.800 0.052 0.000 1.166 302 D HN 0.476 nan 8.370 nan 0.000 0.584 303 A N -0.161 122.581 122.820 -0.130 0.000 3.051 303 A HA 0.533 4.854 4.320 0.001 0.000 0.257 303 A C 0.484 177.759 177.584 -0.516 0.000 1.785 303 A CA 0.602 52.175 52.037 -0.774 0.000 1.420 303 A CB -1.076 17.523 19.000 -0.668 0.000 1.063 303 A HN 0.475 nan 8.150 nan 0.000 0.630 304 G N 0.249 109.005 108.800 -0.073 0.000 2.322 304 G HA2 0.459 4.420 3.960 0.001 0.000 0.295 304 G HA3 0.459 4.420 3.960 0.001 0.000 0.295 304 G C -2.730 172.312 174.900 0.236 0.000 1.369 304 G CA -0.038 45.150 45.100 0.146 0.000 0.821 304 G HN -0.062 nan 8.290 nan 0.000 0.536 305 P HA 0.077 nan 4.420 nan 0.000 0.245 305 P C -0.010 177.470 177.300 0.300 0.000 1.206 305 P CA -0.028 63.202 63.100 0.217 0.000 0.781 305 P CB 0.121 31.899 31.700 0.130 0.000 0.994 306 N N 1.517 120.322 118.700 0.175 0.000 2.458 306 N HA 0.194 4.935 4.740 0.001 0.000 0.258 306 N C 0.227 175.657 175.510 -0.134 0.000 1.219 306 N CA 0.324 53.398 53.050 0.040 0.000 0.902 306 N CB 0.198 38.667 38.487 -0.030 0.000 1.076 306 N HN 0.098 nan 8.380 nan 0.000 0.455 307 A N 1.959 124.599 122.820 -0.300 0.000 2.292 307 A HA 0.516 4.837 4.320 0.001 0.000 0.319 307 A C -0.295 176.994 177.584 -0.492 0.000 1.206 307 A CA -0.660 50.910 52.037 -0.780 0.000 0.835 307 A CB 0.647 19.378 19.000 -0.448 0.000 1.164 307 A HN 0.407 nan 8.150 nan 0.000 0.505 308 V N 4.173 123.779 119.914 -0.515 0.000 2.370 308 V HA 0.341 4.462 4.120 0.001 0.000 0.283 308 V C -0.289 175.635 176.094 -0.283 0.000 1.023 308 V CA -0.200 61.879 62.300 -0.367 0.000 0.857 308 V CB 1.050 32.649 31.823 -0.373 0.000 0.985 308 V HN 0.728 nan 8.190 nan 0.000 0.443 309 L N 5.866 126.976 121.223 -0.189 0.000 2.298 309 L HA 0.539 4.879 4.340 0.001 0.000 0.284 309 L C -0.957 175.969 176.870 0.094 0.000 1.013 309 L CA -0.483 54.373 54.840 0.028 0.000 0.824 309 L CB 0.939 43.078 42.059 0.133 0.000 1.221 309 L HN 0.523 nan 8.230 nan 0.000 0.418 310 Y N 3.338 123.798 120.300 0.267 0.000 2.323 310 Y HA 0.500 5.051 4.550 0.001 0.000 0.331 310 Y C -0.095 176.088 175.900 0.471 0.000 1.092 310 Y CA -0.370 57.909 58.100 0.297 0.000 1.150 310 Y CB 1.376 40.040 38.460 0.341 0.000 1.200 310 Y HN 0.490 nan 8.280 nan 0.000 0.472 311 Y N -0.108 120.349 120.300 0.262 0.000 2.689 311 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 311 Y C -2.090 173.606 175.900 -0.340 0.000 1.208 311 Y CA -1.881 56.162 58.100 -0.095 0.000 1.055 311 Y CB 0.809 39.215 38.460 -0.091 0.000 1.304 311 Y HN 0.332 nan 8.280 nan 0.000 0.455 312 L N 2.294 123.211 121.223 -0.511 0.000 2.357 312 L HA 0.591 4.931 4.340 0.001 0.000 0.273 312 L C 1.301 178.068 176.870 -0.172 0.000 1.080 312 L CA -0.426 54.150 54.840 -0.440 0.000 0.803 312 L CB 1.684 43.479 42.059 -0.439 0.000 1.174 312 L HN 1.078 nan 8.230 nan 0.000 0.443 313 A N 2.162 124.877 122.820 -0.175 0.000 1.917 313 A HA -0.221 4.100 4.320 0.001 0.000 0.219 313 A C 1.983 179.574 177.584 0.012 0.000 1.182 313 A CA 2.017 54.034 52.037 -0.034 0.000 0.633 313 A CB -0.632 18.343 19.000 -0.041 0.000 0.819 313 A HN 0.950 nan 8.150 nan 0.000 0.448 314 E N -0.634 119.549 120.200 -0.028 0.000 2.265 314 E HA -0.168 4.182 4.350 0.001 0.000 0.196 314 E C 0.634 177.211 176.600 -0.037 0.000 0.996 314 E CA 1.239 57.628 56.400 -0.018 0.000 0.832 314 E CB -0.344 29.340 29.700 -0.025 0.000 0.756 314 E HN 0.554 nan 8.360 nan 0.000 0.491 315 N N 0.809 119.470 118.700 -0.065 0.000 2.235 315 N HA 0.001 4.742 4.740 0.001 0.000 0.209 315 N C 0.949 176.354 175.510 -0.176 0.000 1.122 315 N CA 0.162 53.136 53.050 -0.126 0.000 0.845 315 N CB 0.569 38.956 38.487 -0.166 0.000 1.004 315 N HN 0.369 nan 8.380 nan 0.000 0.499 316 E N 0.877 121.001 120.200 -0.127 0.000 2.058 316 E HA -0.165 4.185 4.350 0.001 0.000 0.194 316 E C 1.656 177.978 176.600 -0.465 0.000 0.997 316 E CA 1.121 57.270 56.400 -0.419 0.000 0.801 316 E CB 0.141 29.783 29.700 -0.096 0.000 0.746 316 E HN 0.084 nan 8.360 nan 0.000 0.450 317 S N -0.293 115.365 115.700 -0.071 0.000 2.383 317 S HA -0.122 4.349 4.470 0.001 0.000 0.227 317 S C 1.751 176.390 174.600 0.064 0.000 1.026 317 S CA 1.229 59.511 58.200 0.137 0.000 0.981 317 S CB -0.064 63.293 63.200 0.262 0.000 0.818 317 S HN 0.194 nan 8.310 nan 0.000 0.472 318 K N 0.172 120.553 120.400 -0.031 0.000 2.148 318 K HA -0.026 4.295 4.320 0.001 0.000 0.204 318 K C 1.977 178.652 176.600 0.125 0.000 1.050 318 K CA 1.143 57.422 56.287 -0.014 0.000 0.942 318 K CB -0.225 31.964 32.500 -0.518 0.000 0.724 318 K HN 0.307 nan 8.250 nan 0.000 0.446 319 L N 0.131 121.295 121.223 -0.099 0.000 2.049 319 L HA 0.020 4.361 4.340 0.001 0.000 0.203 319 L C 1.658 178.625 176.870 0.161 0.000 1.074 319 L CA 1.488 56.310 54.840 -0.029 0.000 0.749 319 L CB -0.360 41.477 42.059 -0.370 0.000 0.907 319 L HN 0.094 nan 8.230 nan 0.000 0.439 320 F N -0.506 119.265 119.950 -0.300 0.000 2.641 320 F HA -0.071 4.457 4.527 0.001 0.000 0.298 320 F C 2.317 177.868 175.800 -0.415 0.000 1.146 320 F CA 0.024 57.709 58.000 -0.524 0.000 1.464 320 F CB -0.337 37.890 39.000 -1.288 0.000 1.101 320 F HN 0.295 nan 8.300 nan 0.000 0.585 321 A N 0.446 123.316 122.820 0.083 0.000 1.933 321 A HA -0.156 4.165 4.320 0.001 0.000 0.218 321 A C 1.719 179.294 177.584 -0.016 0.000 1.175 321 A CA 1.406 53.536 52.037 0.154 0.000 0.628 321 A CB -0.776 18.404 19.000 0.299 0.000 0.814 321 A HN 0.302 nan 8.150 nan 0.000 0.444 322 F N -0.316 119.622 119.950 -0.020 0.000 2.188 322 F HA 0.057 4.585 4.527 0.001 0.000 0.289 322 F C 2.184 177.818 175.800 -0.275 0.000 1.082 322 F CA 0.519 58.385 58.000 -0.223 0.000 1.282 322 F CB -0.309 38.637 39.000 -0.090 0.000 1.060 322 F HN 0.038 nan 8.300 nan 0.000 0.493 323 I N -0.417 120.259 120.570 0.177 0.000 2.194 323 I HA -0.342 3.829 4.170 0.001 0.000 0.246 323 I C 2.312 178.498 176.117 0.115 0.000 1.093 323 I CA 1.783 63.221 61.300 0.231 0.000 1.355 323 I CB -1.514 36.702 38.000 0.360 0.000 1.046 323 I HN 0.216 nan 8.210 nan 0.000 0.413 324 Y N 1.783 121.874 120.300 -0.348 0.000 2.314 324 Y HA -0.178 4.373 4.550 0.001 0.000 0.293 324 Y C 2.506 178.105 175.900 -0.501 0.000 1.129 324 Y CA 1.541 59.199 58.100 -0.736 0.000 1.201 324 Y CB -0.145 37.692 38.460 -1.038 0.000 0.999 324 Y HN -0.033 nan 8.280 nan 0.000 0.541 325 K N 0.255 120.319 120.400 -0.560 0.000 2.217 325 K HA -0.009 4.312 4.320 0.001 0.000 0.202 325 K C 1.791 177.947 176.600 -0.740 0.000 1.051 325 K CA 1.268 57.130 56.287 -0.708 0.000 0.952 325 K CB -0.356 31.569 32.500 -0.958 0.000 0.736 325 K HN 0.433 nan 8.250 nan 0.000 0.453 326 L N -1.199 119.577 121.223 -0.746 0.000 2.209 326 L HA 0.085 4.425 4.340 0.001 0.000 0.207 326 L C 0.338 176.533 176.870 -1.124 0.000 1.094 326 L CA 0.565 54.786 54.840 -1.031 0.000 0.790 326 L CB 0.144 41.410 42.059 -1.321 0.000 0.932 326 L HN 0.046 nan 8.230 nan 0.000 0.447 327 F N -1.543 118.239 119.950 -0.280 0.000 2.841 327 F HA 0.330 4.858 4.527 0.001 0.000 0.358 327 F C 1.589 177.297 175.800 -0.154 0.000 1.261 327 F CA -0.418 57.514 58.000 -0.112 0.000 1.233 327 F CB -0.201 38.850 39.000 0.086 0.000 1.008 327 F HN -0.184 nan 8.300 nan 0.000 0.507 328 G N -0.196 108.291 108.800 -0.522 0.000 2.498 328 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 328 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 328 G C 1.521 176.254 174.900 -0.279 0.000 1.119 328 G CA 1.099 45.619 45.100 -0.966 0.000 0.766 328 G HN 0.376 nan 8.290 nan 0.000 0.552 329 S N -0.650 114.997 115.700 -0.088 0.000 2.486 329 S HA 0.164 4.635 4.470 0.001 0.000 0.220 329 S C 1.038 175.718 174.600 0.134 0.000 1.011 329 S CA -0.385 57.828 58.200 0.022 0.000 0.921 329 S CB 0.422 63.614 63.200 -0.014 0.000 0.785 329 S HN 0.107 nan 8.310 nan 0.000 0.517 330 V N 5.130 125.172 119.914 0.213 0.000 2.763 330 V HA 0.124 4.245 4.120 0.001 0.000 0.306 330 V C -1.798 174.444 176.094 0.247 0.000 1.059 330 V CA -1.369 61.055 62.300 0.208 0.000 1.138 330 V CB 0.172 32.121 31.823 0.209 0.000 0.940 330 V HN 0.252 nan 8.190 nan 0.000 0.489 331 P HA 0.394 nan 4.420 nan 0.000 0.276 331 P C 0.573 177.877 177.300 0.007 0.000 1.252 331 P CA 0.511 63.679 63.100 0.113 0.000 0.802 331 P CB 1.438 33.176 31.700 0.064 0.000 1.035 332 G N -0.071 108.736 108.800 0.011 0.000 2.284 332 G HA2 -0.194 3.766 3.960 0.001 0.000 0.201 332 G HA3 -0.194 3.766 3.960 0.001 0.000 0.201 332 G C 0.584 175.422 174.900 -0.104 0.000 0.998 332 G CA -0.168 44.862 45.100 -0.116 0.000 0.651 332 G HN 0.466 nan 8.290 nan 0.000 0.489 333 W N 1.569 122.934 121.300 0.108 0.000 2.443 333 W HA 0.235 4.896 4.660 0.001 0.000 0.296 333 W C 1.758 178.384 176.519 0.179 0.000 1.202 333 W CA 1.118 58.574 57.345 0.186 0.000 1.312 333 W CB 0.067 29.666 29.460 0.230 0.000 1.120 333 W HN 0.087 nan 8.180 nan 0.000 0.536 334 D N 0.630 121.240 120.400 0.350 0.000 2.392 334 D HA -0.103 4.538 4.640 0.001 0.000 0.228 334 D C 1.452 177.827 176.300 0.125 0.000 1.003 334 D CA 0.937 55.069 54.000 0.219 0.000 0.917 334 D CB -0.210 40.689 40.800 0.164 0.000 0.890 334 D HN 0.358 nan 8.370 nan 0.000 0.532 335 K N 0.393 120.847 120.400 0.090 0.000 2.044 335 K HA 0.032 4.353 4.320 0.001 0.000 0.204 335 K C 1.769 178.341 176.600 -0.048 0.000 1.045 335 K CA 0.523 56.818 56.287 0.013 0.000 0.951 335 K CB 0.290 32.782 32.500 -0.012 0.000 0.738 335 K HN -0.074 nan 8.250 nan 0.000 0.443 336 K N 0.130 120.453 120.400 -0.128 0.000 2.356 336 K HA 0.172 4.493 4.320 0.001 0.000 0.195 336 K C 0.176 176.422 176.600 -0.590 0.000 1.037 336 K CA 0.444 56.493 56.287 -0.396 0.000 1.014 336 K CB 0.429 32.564 32.500 -0.608 0.000 0.815 336 K HN 0.027 nan 8.250 nan 0.000 0.507 337 F N 0.869 120.910 119.950 0.150 0.000 2.551 337 F HA 0.188 4.716 4.527 0.001 0.000 0.316 337 F C 0.794 176.617 175.800 0.038 0.000 1.089 337 F CA -1.248 56.812 58.000 0.101 0.000 0.915 337 F CB 1.497 40.580 39.000 0.137 0.000 1.186 337 F HN -0.220 nan 8.300 nan 0.000 0.456 338 T N -2.473 112.193 114.554 0.187 0.000 2.874 338 T HA 0.184 4.534 4.350 0.001 0.000 0.281 338 T C 1.032 175.753 174.700 0.036 0.000 0.994 338 T CA -0.472 61.678 62.100 0.083 0.000 1.015 338 T CB 1.293 70.186 68.868 0.042 0.000 1.028 338 T HN 0.627 nan 8.240 nan 0.000 0.523 339 T N 0.929 115.492 114.554 0.016 0.000 2.699 339 T HA -0.152 4.199 4.350 0.001 0.000 0.268 339 T C 1.783 176.443 174.700 -0.065 0.000 1.036 339 T CA 2.021 64.114 62.100 -0.013 0.000 1.147 339 T CB -0.424 68.446 68.868 0.003 0.000 0.862 339 T HN 0.757 nan 8.240 nan 0.000 0.446 340 E N 0.941 121.104 120.200 -0.062 0.000 2.051 340 E HA -0.167 4.184 4.350 0.001 0.000 0.192 340 E C 2.576 179.066 176.600 -0.183 0.000 0.991 340 E CA 1.047 57.390 56.400 -0.095 0.000 0.799 340 E CB -0.183 29.476 29.700 -0.067 0.000 0.748 340 E HN 0.579 nan 8.360 nan 0.000 0.449 341 Q N 0.557 120.238 119.800 -0.198 0.000 2.061 341 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 341 Q C 2.411 177.932 176.000 -0.799 0.000 0.984 341 Q CA 1.225 56.790 55.803 -0.397 0.000 0.846 341 Q CB -0.217 28.424 28.738 -0.163 0.000 0.902 341 Q HN 0.320 nan 8.270 nan 0.000 0.421 342 L N 0.591 121.448 121.223 -0.609 0.000 2.079 342 L HA -0.199 4.142 4.340 0.001 0.000 0.210 342 L C 2.466 179.078 176.870 -0.430 0.000 1.081 342 L CA 0.849 55.240 54.840 -0.748 0.000 0.752 342 L CB -0.423 41.231 42.059 -0.675 0.000 0.896 342 L HN 0.230 nan 8.230 nan 0.000 0.433 343 E N 0.277 120.331 120.200 -0.242 0.000 2.106 343 E HA -0.166 4.185 4.350 0.001 0.000 0.192 343 E C 2.258 178.819 176.600 -0.066 0.000 0.984 343 E CA 1.237 57.589 56.400 -0.080 0.000 0.806 343 E CB -0.043 29.624 29.700 -0.055 0.000 0.750 343 E HN 0.430 nan 8.360 nan 0.000 0.458 344 A N 0.254 122.948 122.820 -0.210 0.000 1.908 344 A HA -0.172 4.149 4.320 0.001 0.000 0.218 344 A C 2.176 179.758 177.584 -0.004 0.000 1.181 344 A CA 1.212 53.155 52.037 -0.156 0.000 0.627 344 A CB -0.969 17.848 19.000 -0.304 0.000 0.818 344 A HN 0.265 nan 8.150 nan 0.000 0.445 345 F N 0.126 120.045 119.950 -0.051 0.000 2.075 345 F HA -0.232 4.296 4.527 0.001 0.000 0.297 345 F C 2.567 178.407 175.800 0.067 0.000 1.113 345 F CA 0.953 58.941 58.000 -0.020 0.000 1.218 345 F CB -0.383 38.521 39.000 -0.160 0.000 0.984 345 F HN 0.214 nan 8.300 nan 0.000 0.472 346 N N -0.304 118.560 118.700 0.273 0.000 2.061 346 N HA -0.266 4.475 4.740 0.001 0.000 0.193 346 N C 1.843 177.464 175.510 0.185 0.000 1.030 346 N CA 1.473 54.638 53.050 0.192 0.000 0.856 346 N CB -1.028 37.545 38.487 0.144 0.000 1.023 346 N HN 0.362 nan 8.380 nan 0.000 0.424 347 H N 1.103 120.229 119.070 0.094 0.000 2.353 347 H HA -0.093 4.464 4.556 0.001 0.000 0.300 347 H C 1.945 177.327 175.328 0.089 0.000 1.090 347 H CA 1.678 57.768 56.048 0.070 0.000 1.327 347 H CB 0.160 29.942 29.762 0.033 0.000 1.383 347 H HN 0.356 nan 8.280 nan 0.000 0.508 348 Q N -0.619 119.301 119.800 0.200 0.000 2.124 348 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 348 Q C 2.198 178.240 176.000 0.070 0.000 0.977 348 Q CA 1.623 57.527 55.803 0.168 0.000 0.850 348 Q CB -0.189 28.707 28.738 0.264 0.000 0.901 348 Q HN 0.426 nan 8.270 nan 0.000 0.429 349 F N 1.175 121.083 119.950 -0.070 0.000 2.098 349 F HA -0.086 4.442 4.527 0.001 0.000 0.294 349 F C 1.787 177.480 175.800 -0.177 0.000 1.107 349 F CA 1.728 59.602 58.000 -0.209 0.000 1.234 349 F CB -0.034 38.788 39.000 -0.296 0.000 1.002 349 F HN 0.078 nan 8.300 nan 0.000 0.472 350 E N -0.274 119.878 120.200 -0.080 0.000 2.118 350 E HA -0.215 4.136 4.350 0.001 0.000 0.195 350 E C 1.863 178.298 176.600 -0.275 0.000 0.992 350 E CA 1.579 57.881 56.400 -0.164 0.000 0.804 350 E CB -0.361 29.287 29.700 -0.087 0.000 0.741 350 E HN 0.432 nan 8.360 nan 0.000 0.458 351 S N 0.198 115.696 115.700 -0.337 0.000 2.660 351 S HA 0.091 4.562 4.470 0.001 0.000 0.227 351 S C 0.511 175.028 174.600 -0.139 0.000 0.948 351 S CA -0.347 57.689 58.200 -0.274 0.000 0.948 351 S CB 0.012 62.970 63.200 -0.404 0.000 0.779 351 S HN 0.142 nan 8.310 nan 0.000 0.487 352 S N 1.070 116.662 115.700 -0.180 0.000 2.713 352 S HA 0.439 4.910 4.470 0.001 0.000 0.283 352 S C 0.122 174.699 174.600 -0.038 0.000 1.161 352 S CA -0.877 57.291 58.200 -0.053 0.000 0.999 352 S CB 0.811 63.966 63.200 -0.076 0.000 1.039 352 S HN 0.248 nan 8.310 nan 0.000 0.548 353 N N 0.604 119.391 118.700 0.145 0.000 2.558 353 N HA 0.163 4.904 4.740 0.001 0.000 0.281 353 N C -1.304 174.334 175.510 0.213 0.000 1.219 353 N CA -0.357 52.768 53.050 0.124 0.000 0.942 353 N CB -0.494 38.073 38.487 0.134 0.000 1.241 353 N HN 0.627 nan 8.380 nan 0.000 0.511 354 F N 0.925 120.767 119.950 -0.181 0.000 2.444 354 F HA 0.267 4.795 4.527 0.001 0.000 0.360 354 F C 0.746 176.427 175.800 -0.198 0.000 1.106 354 F CA 0.183 57.955 58.000 -0.379 0.000 1.170 354 F CB 0.829 39.295 39.000 -0.889 0.000 1.113 354 F HN -0.082 nan 8.300 nan 0.000 0.521 355 T N 4.150 118.304 114.554 -0.666 0.000 3.041 355 T HA 0.197 4.547 4.350 0.001 0.000 0.276 355 T C 1.835 176.179 174.700 -0.594 0.000 0.948 355 T CA 0.437 62.210 62.100 -0.545 0.000 0.885 355 T CB 0.369 69.100 68.868 -0.229 0.000 1.175 355 T HN 0.573 nan 8.240 nan 0.000 0.529 356 A N 1.791 124.178 122.820 -0.723 0.000 1.948 356 A HA -0.004 4.316 4.320 0.001 0.000 0.220 356 A C 1.376 178.773 177.584 -0.311 0.000 1.177 356 A CA 1.324 53.145 52.037 -0.359 0.000 0.636 356 A CB -0.074 18.888 19.000 -0.063 0.000 0.815 356 A HN 0.386 nan 8.150 nan 0.000 0.449 357 R N -1.854 118.370 120.500 -0.460 0.000 2.752 357 R HA 0.422 4.762 4.340 0.001 0.000 0.271 357 R C -1.798 174.515 176.300 0.021 0.000 1.026 357 R CA -0.660 55.357 56.100 -0.139 0.000 0.901 357 R CB 1.013 31.256 30.300 -0.094 0.000 1.243 357 R HN 0.159 nan 8.270 nan 0.000 0.463 358 E N 1.116 121.397 120.200 0.134 0.000 2.231 358 E HA 0.309 4.660 4.350 0.001 0.000 0.277 358 E C -0.650 176.218 176.600 0.446 0.000 0.999 358 E CA -0.488 56.045 56.400 0.223 0.000 0.827 358 E CB 1.106 30.873 29.700 0.112 0.000 1.101 358 E HN 0.410 nan 8.360 nan 0.000 0.393 359 L N 2.711 124.164 121.223 0.384 0.000 2.485 359 L HA 0.073 4.414 4.340 0.001 0.000 0.275 359 L C 0.214 177.171 176.870 0.144 0.000 1.207 359 L CA 0.297 55.271 54.840 0.223 0.000 0.855 359 L CB 0.400 42.407 42.059 -0.087 0.000 1.114 359 L HN 0.533 nan 8.230 nan 0.000 0.485 360 D N 3.433 123.885 120.400 0.086 0.000 2.428 360 D HA 0.193 4.834 4.640 0.001 0.000 0.221 360 D C 0.654 176.867 176.300 -0.145 0.000 1.123 360 D CA -0.168 53.866 54.000 0.056 0.000 0.869 360 D CB 1.025 41.954 40.800 0.215 0.000 1.032 360 D HN 0.345 nan 8.370 nan 0.000 0.506 361 L N 2.666 123.822 121.223 -0.112 0.000 2.554 361 L HA 0.053 4.394 4.340 0.001 0.000 0.226 361 L C 1.804 178.603 176.870 -0.117 0.000 1.137 361 L CA 0.331 55.078 54.840 -0.155 0.000 0.863 361 L CB 0.121 42.112 42.059 -0.114 0.000 0.985 361 L HN 0.310 nan 8.230 nan 0.000 0.451 362 E N 0.022 120.180 120.200 -0.070 0.000 2.140 362 E HA -0.088 4.262 4.350 0.001 0.000 0.191 362 E C 2.073 178.657 176.600 -0.028 0.000 0.973 362 E CA 0.433 56.812 56.400 -0.035 0.000 0.829 362 E CB -0.093 29.605 29.700 -0.003 0.000 0.781 362 E HN 0.231 nan 8.360 nan 0.000 0.466 363 L N 2.108 123.306 121.223 -0.042 0.000 2.103 363 L HA -0.283 4.058 4.340 0.001 0.000 0.215 363 L C 2.438 179.341 176.870 0.055 0.000 1.080 363 L CA 1.997 56.839 54.840 0.002 0.000 0.764 363 L CB -0.585 41.427 42.059 -0.079 0.000 0.890 363 L HN 0.157 nan 8.230 nan 0.000 0.435 364 Q N -0.187 119.575 119.800 -0.063 0.000 2.234 364 Q HA -0.257 4.084 4.340 0.001 0.000 0.206 364 Q C 1.979 178.037 176.000 0.097 0.000 0.980 364 Q CA 1.955 57.791 55.803 0.055 0.000 0.869 364 Q CB -0.096 28.584 28.738 -0.096 0.000 0.912 364 Q HN 0.763 nan 8.270 nan 0.000 0.436 365 K N -0.926 119.502 120.400 0.048 0.000 2.365 365 K HA -0.075 4.246 4.320 0.001 0.000 0.199 365 K C 0.384 177.018 176.600 0.057 0.000 1.045 365 K CA 1.270 57.583 56.287 0.043 0.000 0.962 365 K CB 0.307 32.819 32.500 0.021 0.000 0.759 365 K HN 0.156 nan 8.250 nan 0.000 0.469 366 D N 1.309 121.756 120.400 0.079 0.000 2.363 366 D HA 0.070 4.711 4.640 0.001 0.000 0.214 366 D C -0.466 175.882 176.300 0.080 0.000 1.093 366 D CA 0.072 54.115 54.000 0.073 0.000 0.837 366 D CB 0.905 41.749 40.800 0.072 0.000 0.948 366 D HN -0.028 nan 8.370 nan 0.000 0.507 367 V N 1.508 121.484 119.914 0.103 0.000 2.357 367 V HA 0.379 4.499 4.120 0.001 0.000 0.284 367 V C 0.922 177.040 176.094 0.040 0.000 1.018 367 V CA -0.386 61.949 62.300 0.059 0.000 0.841 367 V CB 1.552 33.419 31.823 0.073 0.000 0.991 367 V HN 0.037 nan 8.190 nan 0.000 0.437 368 A N 5.214 128.036 122.820 0.003 0.000 1.984 368 A HA 0.341 4.662 4.320 0.001 0.000 0.214 368 A C 1.100 178.674 177.584 -0.017 0.000 1.173 368 A CA 0.652 52.691 52.037 0.004 0.000 0.673 368 A CB 0.251 19.253 19.000 0.004 0.000 0.830 368 A HN 0.676 nan 8.150 nan 0.000 0.453 369 R N -2.458 118.003 120.500 -0.065 0.000 2.734 369 R HA 0.589 4.930 4.340 0.001 0.000 0.271 369 R C -2.238 173.940 176.300 -0.203 0.000 1.021 369 R CA -0.436 55.603 56.100 -0.103 0.000 0.893 369 R CB 2.178 32.429 30.300 -0.081 0.000 1.244 369 R HN 0.018 nan 8.270 nan 0.000 0.464 370 V N 3.715 123.461 119.914 -0.279 0.000 2.531 370 V HA 0.510 4.630 4.120 0.001 0.000 0.301 370 V C -0.655 175.221 176.094 -0.363 0.000 1.034 370 V CA -0.572 61.462 62.300 -0.443 0.000 0.865 370 V CB 1.879 33.205 31.823 -0.829 0.000 0.995 370 V HN 0.542 nan 8.190 nan 0.000 0.424 371 I N 6.308 126.701 120.570 -0.294 0.000 2.420 371 I HA 0.436 4.607 4.170 0.001 0.000 0.282 371 I C -0.690 175.321 176.117 -0.176 0.000 1.019 371 I CA -0.378 60.802 61.300 -0.201 0.000 1.130 371 I CB 1.471 39.387 38.000 -0.141 0.000 1.262 371 I HN 0.321 nan 8.210 nan 0.000 0.454 372 L N 6.063 127.196 121.223 -0.150 0.000 2.289 372 L HA 0.648 4.989 4.340 0.001 0.000 0.285 372 L C 0.321 177.175 176.870 -0.026 0.000 1.049 372 L CA 0.123 54.935 54.840 -0.047 0.000 0.804 372 L CB 1.649 43.700 42.059 -0.013 0.000 1.195 372 L HN 0.649 nan 8.230 nan 0.000 0.428 373 T N 1.576 116.128 114.554 -0.003 0.000 2.647 373 T HA 0.534 4.885 4.350 0.001 0.000 0.302 373 T C -2.002 172.672 174.700 -0.044 0.000 1.389 373 T CA -0.451 61.632 62.100 -0.029 0.000 1.037 373 T CB 1.581 70.422 68.868 -0.046 0.000 1.755 373 T HN 0.761 nan 8.240 nan 0.000 0.467 374 Q N -0.010 119.754 119.800 -0.060 0.000 2.687 374 Q HA 0.653 4.994 4.340 0.001 0.000 0.295 374 Q C -1.136 174.815 176.000 -0.081 0.000 0.920 374 Q CA -0.993 54.757 55.803 -0.088 0.000 0.766 374 Q CB 1.436 30.118 28.738 -0.095 0.000 1.467 374 Q HN 0.598 nan 8.270 nan 0.000 0.415 375 V N 0.378 120.223 119.914 -0.114 0.000 2.928 375 V HA 0.487 4.608 4.120 0.001 0.000 0.307 375 V C 0.176 176.215 176.094 -0.092 0.000 1.105 375 V CA 1.789 63.999 62.300 -0.150 0.000 1.223 375 V CB 0.543 32.224 31.823 -0.237 0.000 0.930 375 V HN 0.879 nan 8.190 nan 0.000 0.499 376 G N 4.051 112.802 108.800 -0.082 0.000 2.866 376 G HA2 0.653 4.614 3.960 0.001 0.000 0.289 376 G HA3 0.653 4.614 3.960 0.001 0.000 0.289 376 G C -0.530 174.358 174.900 -0.019 0.000 1.396 376 G CA -0.069 45.009 45.100 -0.037 0.000 0.848 376 G HN 1.187 nan 8.290 nan 0.000 0.515 377 S N -1.229 114.472 115.700 0.002 0.000 2.652 377 S HA 0.743 5.213 4.470 0.001 0.000 0.267 377 S C 0.848 175.459 174.600 0.018 0.000 1.201 377 S CA 0.110 58.321 58.200 0.019 0.000 0.996 377 S CB 1.056 64.267 63.200 0.019 0.000 1.054 377 S HN 1.227 nan 8.310 nan 0.000 0.561 378 G N -0.473 108.341 108.800 0.022 0.000 2.531 378 G HA2 0.560 4.521 3.960 0.001 0.000 0.281 378 G HA3 0.560 4.521 3.960 0.001 0.000 0.281 378 G C -2.970 171.917 174.900 -0.021 0.000 1.382 378 G CA -2.096 43.005 45.100 0.002 0.000 1.045 378 G HN 0.552 nan 8.290 nan 0.000 0.533 379 P HA 0.075 nan 4.420 nan 0.000 0.261 379 P C -0.694 176.581 177.300 -0.041 0.000 1.165 379 P CA 0.690 63.761 63.100 -0.050 0.000 0.759 379 P CB 0.508 32.158 31.700 -0.084 0.000 0.772 380 Q N 2.038 121.821 119.800 -0.028 0.000 2.327 380 Q HA 0.235 4.576 4.340 0.001 0.000 0.270 380 Q C -0.559 175.426 176.000 -0.024 0.000 1.022 380 Q CA -0.551 55.238 55.803 -0.023 0.000 0.773 380 Q CB 1.068 29.798 28.738 -0.012 0.000 1.251 380 Q HN 0.340 nan 8.270 nan 0.000 0.457 381 E N 1.428 121.613 120.200 -0.025 0.000 2.392 381 E HA 0.332 4.683 4.350 0.001 0.000 0.264 381 E C -0.763 175.827 176.600 -0.017 0.000 1.024 381 E CA 0.136 56.522 56.400 -0.023 0.000 0.903 381 E CB 0.814 30.502 29.700 -0.021 0.000 0.963 381 E HN 0.505 nan 8.360 nan 0.000 0.432 382 T N 2.375 116.919 114.554 -0.016 0.000 2.865 382 T HA 0.294 4.645 4.350 0.001 0.000 0.294 382 T C 0.117 174.810 174.700 -0.012 0.000 1.119 382 T CA -0.776 61.316 62.100 -0.014 0.000 1.007 382 T CB 1.059 69.918 68.868 -0.016 0.000 1.225 382 T HN 0.512 nan 8.240 nan 0.000 0.515 383 N N 0.940 119.634 118.700 -0.011 0.000 2.353 383 N HA 0.101 4.842 4.740 0.001 0.000 0.185 383 N C 0.350 175.852 175.510 -0.014 0.000 1.098 383 N CA 0.058 53.102 53.050 -0.011 0.000 0.872 383 N CB 0.266 38.748 38.487 -0.009 0.000 0.970 383 N HN 0.699 nan 8.380 nan 0.000 0.467 384 E N 0.666 120.856 120.200 -0.017 0.000 2.390 384 E HA 0.213 4.564 4.350 0.001 0.000 0.261 384 E C -0.723 175.864 176.600 -0.022 0.000 1.076 384 E CA 0.075 56.462 56.400 -0.020 0.000 0.905 384 E CB 0.668 30.355 29.700 -0.022 0.000 0.984 384 E HN -0.103 nan 8.360 nan 0.000 0.427 385 S N 2.598 118.283 115.700 -0.026 0.000 2.543 385 S HA 0.266 4.736 4.470 0.001 0.000 0.274 385 S C -0.290 174.289 174.600 -0.036 0.000 1.149 385 S CA -0.741 57.443 58.200 -0.028 0.000 0.866 385 S CB 0.786 63.971 63.200 -0.025 0.000 1.111 385 S HN 0.581 nan 8.310 nan 0.000 0.457 386 L N 3.232 124.432 121.223 -0.039 0.000 2.640 386 L HA 0.507 4.847 4.340 0.001 0.000 0.230 386 L C -0.250 176.575 176.870 -0.075 0.000 1.123 386 L CA 0.299 55.109 54.840 -0.050 0.000 0.900 386 L CB 0.059 42.094 42.059 -0.040 0.000 1.146 386 L HN 0.475 nan 8.230 nan 0.000 0.484 387 I N -0.542 119.987 120.570 -0.068 0.000 2.530 387 I HA 0.194 4.365 4.170 0.001 0.000 0.297 387 I C -0.464 175.607 176.117 -0.076 0.000 1.011 387 I CA -0.752 60.493 61.300 -0.091 0.000 1.107 387 I CB 2.207 40.170 38.000 -0.061 0.000 1.285 387 I HN -0.155 nan 8.210 nan 0.000 0.436 388 D N 4.376 124.720 120.400 -0.092 0.000 2.338 388 D HA 0.218 4.859 4.640 0.001 0.000 0.255 388 D C 0.965 177.224 176.300 -0.068 0.000 1.237 388 D CA -0.035 53.919 54.000 -0.076 0.000 0.883 388 D CB 1.633 42.383 40.800 -0.082 0.000 1.087 388 D HN 0.626 nan 8.370 nan 0.000 0.485 389 A N 4.716 127.501 122.820 -0.059 0.000 2.139 389 A HA -0.223 4.098 4.320 0.001 0.000 0.221 389 A C 1.867 179.397 177.584 -0.089 0.000 1.159 389 A CA 1.425 53.424 52.037 -0.062 0.000 0.662 389 A CB -0.201 18.769 19.000 -0.050 0.000 0.796 389 A HN 0.653 nan 8.150 nan 0.000 0.463 390 K N -1.389 118.960 120.400 -0.085 0.000 2.078 390 K HA -0.015 4.306 4.320 0.001 0.000 0.203 390 K C 2.258 178.795 176.600 -0.105 0.000 1.043 390 K CA 1.552 57.780 56.287 -0.098 0.000 0.960 390 K CB -0.178 32.275 32.500 -0.078 0.000 0.761 390 K HN 0.637 nan 8.250 nan 0.000 0.448 391 T N -2.624 111.882 114.554 -0.080 0.000 3.082 391 T HA 0.256 4.607 4.350 0.001 0.000 0.235 391 T C 0.908 175.595 174.700 -0.022 0.000 0.991 391 T CA 0.476 62.541 62.100 -0.058 0.000 1.220 391 T CB 0.427 69.265 68.868 -0.049 0.000 0.909 391 T HN 0.251 nan 8.240 nan 0.000 0.424 392 G N 1.545 110.310 108.800 -0.058 0.000 2.491 392 G HA2 0.120 4.081 3.960 0.001 0.000 0.508 392 G HA3 0.120 4.081 3.960 0.001 0.000 0.508 392 G C -0.527 174.209 174.900 -0.274 0.000 1.143 392 G CA -0.318 44.741 45.100 -0.069 0.000 1.277 392 G HN 0.649 nan 8.290 nan 0.000 0.599 393 L N 0.000 121.043 121.223 -0.300 0.000 2.949 393 L HA 0.000 4.341 4.340 0.001 0.000 0.249 393 L CA 0.000 54.603 54.840 -0.395 0.000 0.813 393 L CB 0.000 41.913 42.059 -0.243 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502