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 1eui_1_B DATA FIRST_RESID 6 DATA SEQUENCE TWHDVLAEEK QQPYFLNTLQ TVASERQSGV TIYPPQKDVF NAFRFTELGD DATA SEQUENCE VKVVILGQDP YHGPGQAHGL AFSVRPGIAI PPSLLNMYKE LENTIPGFTR DATA SEQUENCE PNHGYLESWA RQGVLLLNTV LTVRAGQAHS HASLGWETFT DKVISLINQH DATA SEQUENCE REGVVFLLWG SHAQKKGAII DKQRHHVLKA PHPSPLSAHR GFFGCNHFVL DATA SEQUENCE ANQWLEQRGE TPIDWMPVLP 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.633 174.700 -0.111 0.000 1.109 6 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 6 T CB 0.000 68.302 68.868 -0.943 0.000 0.612 7 W N 0.955 122.160 121.300 -0.157 0.000 1.640 7 W HA -0.289 4.373 4.660 0.004 0.000 0.237 7 W C 1.265 177.729 176.519 -0.091 0.000 0.966 7 W CA 1.351 58.628 57.345 -0.113 0.000 0.418 7 W CB -1.360 28.063 29.460 -0.062 0.000 1.968 7 W HN 0.889 nan 8.180 nan 0.000 1.384 8 H N 0.150 119.297 119.070 0.128 0.000 2.607 8 H HA 0.217 4.775 4.556 0.003 0.000 0.288 8 H C -0.033 175.318 175.328 0.039 0.000 1.058 8 H CA 0.696 56.781 56.048 0.062 0.000 1.178 8 H CB -0.176 29.614 29.762 0.046 0.000 1.340 8 H HN 0.179 nan 8.280 nan 0.000 0.591 9 D N 0.733 121.099 120.400 -0.057 0.000 2.479 9 D HA 0.301 4.943 4.640 0.003 0.000 0.218 9 D C 1.413 177.698 176.300 -0.025 0.000 1.131 9 D CA 0.437 54.385 54.000 -0.087 0.000 0.916 9 D CB 0.343 41.008 40.800 -0.224 0.000 1.022 9 D HN 0.306 nan 8.370 nan 0.000 0.515 10 V N 3.986 123.919 119.914 0.032 0.000 0.595 10 V HA -0.395 3.727 4.120 0.003 0.000 0.063 10 V C 1.789 177.892 176.094 0.014 0.000 2.679 10 V CA 2.072 64.388 62.300 0.027 0.000 3.697 10 V CB -1.686 30.144 31.823 0.010 0.000 1.169 10 V HN 0.545 nan 8.190 nan 0.000 1.121 11 L N -0.174 121.054 121.223 0.007 0.000 2.261 11 L HA -0.086 4.256 4.340 0.003 0.000 0.216 11 L C 2.925 179.780 176.870 -0.024 0.000 1.114 11 L CA 2.778 57.600 54.840 -0.030 0.000 0.777 11 L CB -1.483 40.549 42.059 -0.045 0.000 0.910 11 L HN 0.993 nan 8.230 nan 0.000 0.440 12 A N -0.776 122.059 122.820 0.025 0.000 1.902 12 A HA -0.186 4.135 4.320 0.003 0.000 0.217 12 A C 2.256 179.855 177.584 0.025 0.000 1.181 12 A CA 1.381 53.438 52.037 0.032 0.000 0.623 12 A CB -0.204 18.836 19.000 0.067 0.000 0.818 12 A HN 0.357 nan 8.150 nan 0.000 0.443 13 E N -0.504 119.716 120.200 0.033 0.000 2.042 13 E HA -0.098 4.254 4.350 0.003 0.000 0.189 13 E C 2.058 178.691 176.600 0.054 0.000 0.974 13 E CA 0.712 57.138 56.400 0.043 0.000 0.806 13 E CB -0.297 29.431 29.700 0.047 0.000 0.769 13 E HN 0.507 nan 8.360 nan 0.000 0.451 14 E N 1.122 121.351 120.200 0.047 0.000 2.065 14 E HA -0.242 4.110 4.350 0.003 0.000 0.201 14 E C 1.974 178.592 176.600 0.029 0.000 1.016 14 E CA 1.302 57.753 56.400 0.085 0.000 0.818 14 E CB -0.382 29.345 29.700 0.044 0.000 0.749 14 E HN 0.168 nan 8.360 nan 0.000 0.453 15 K N 0.747 121.100 120.400 -0.079 0.000 2.442 15 K HA -0.233 4.089 4.320 0.003 0.000 0.200 15 K C 1.944 178.620 176.600 0.126 0.000 1.045 15 K CA 1.590 57.895 56.287 0.028 0.000 0.937 15 K CB 0.042 32.522 32.500 -0.034 0.000 0.757 15 K HN -0.044 nan 8.250 nan 0.000 0.474 16 Q N -0.047 119.801 119.800 0.081 0.000 2.396 16 Q HA 0.068 4.410 4.340 0.003 0.000 0.220 16 Q C -0.259 175.789 176.000 0.079 0.000 0.900 16 Q CA -0.054 55.787 55.803 0.064 0.000 0.925 16 Q CB 0.429 29.195 28.738 0.045 0.000 1.065 16 Q HN 0.211 nan 8.270 nan 0.000 0.535 17 Q N 1.718 121.597 119.800 0.130 0.000 2.308 17 Q HA -0.056 4.285 4.340 0.003 0.000 0.313 17 Q C -1.851 174.237 176.000 0.146 0.000 1.075 17 Q CA -0.480 55.440 55.803 0.195 0.000 0.995 17 Q CB 0.292 29.273 28.738 0.406 0.000 1.107 17 Q HN 0.209 nan 8.270 nan 0.000 0.380 18 P HA -0.254 nan 4.420 nan 0.000 0.217 18 P C 1.198 178.509 177.300 0.019 0.000 1.158 18 P CA 1.755 64.884 63.100 0.048 0.000 0.887 18 P CB -0.240 31.494 31.700 0.057 0.000 0.792 19 Y N -1.480 118.824 120.300 0.005 0.000 2.165 19 Y HA -0.174 4.379 4.550 0.004 0.000 0.286 19 Y C 1.897 177.776 175.900 -0.034 0.000 1.155 19 Y CA 1.112 59.203 58.100 -0.015 0.000 1.164 19 Y CB -1.627 36.847 38.460 0.023 0.000 0.978 19 Y HN -0.098 nan 8.280 nan 0.000 0.513 20 F N -0.372 118.850 119.950 -1.214 0.000 2.797 20 F HA 0.189 4.718 4.527 0.003 0.000 0.302 20 F C 1.270 176.744 175.800 -0.542 0.000 1.130 20 F CA -0.010 57.343 58.000 -1.077 0.000 1.387 20 F CB 0.057 38.485 39.000 -0.952 0.000 1.107 20 F HN 0.186 nan 8.300 nan 0.000 0.577 21 L N -0.229 120.781 121.223 -0.357 0.000 2.286 21 L HA 0.106 4.447 4.340 0.003 0.000 0.203 21 L C 1.714 178.398 176.870 -0.311 0.000 1.068 21 L CA 1.453 56.130 54.840 -0.273 0.000 0.811 21 L CB -0.828 41.155 42.059 -0.126 0.000 0.989 21 L HN 0.021 nan 8.230 nan 0.000 0.467 22 N N -1.805 116.726 118.700 -0.283 0.000 2.216 22 N HA -0.134 4.608 4.740 0.003 0.000 0.183 22 N C 1.414 176.711 175.510 -0.354 0.000 1.017 22 N CA 1.413 54.313 53.050 -0.249 0.000 0.861 22 N CB -0.104 38.284 38.487 -0.165 0.000 0.986 22 N HN 0.168 nan 8.380 nan 0.000 0.428 23 T N 1.091 115.327 114.554 -0.529 0.000 2.833 23 T HA -0.048 4.304 4.350 0.003 0.000 0.269 23 T C 1.636 175.925 174.700 -0.684 0.000 1.054 23 T CA 0.618 62.290 62.100 -0.714 0.000 1.135 23 T CB -0.081 68.117 68.868 -1.117 0.000 0.869 23 T HN 0.043 nan 8.240 nan 0.000 0.466 24 L N 1.018 121.847 121.223 -0.656 0.000 1.993 24 L HA 0.049 4.391 4.340 0.003 0.000 0.206 24 L C 2.553 179.281 176.870 -0.236 0.000 1.074 24 L CA 1.746 56.328 54.840 -0.431 0.000 0.746 24 L CB -1.236 40.566 42.059 -0.428 0.000 0.896 24 L HN 0.208 nan 8.230 nan 0.000 0.435 25 Q N -1.639 118.031 119.800 -0.217 0.000 2.135 25 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 25 Q C 2.190 178.116 176.000 -0.123 0.000 0.981 25 Q CA 2.132 57.852 55.803 -0.139 0.000 0.856 25 Q CB -0.318 28.347 28.738 -0.123 0.000 0.902 25 Q HN 0.454 nan 8.270 nan 0.000 0.425 26 T N -0.609 113.846 114.554 -0.164 0.000 2.788 26 T HA -0.117 4.235 4.350 0.003 0.000 0.268 26 T C 1.685 176.318 174.700 -0.112 0.000 1.044 26 T CA 1.086 63.097 62.100 -0.148 0.000 1.139 26 T CB -0.068 68.679 68.868 -0.202 0.000 0.867 26 T HN 0.081 nan 8.240 nan 0.000 0.454 27 V N 1.210 121.062 119.914 -0.102 0.000 2.453 27 V HA 0.020 4.142 4.120 0.003 0.000 0.247 27 V C 2.837 178.952 176.094 0.035 0.000 1.048 27 V CA 1.473 63.795 62.300 0.035 0.000 1.049 27 V CB -1.035 30.860 31.823 0.120 0.000 0.672 27 V HN 0.558 nan 8.190 nan 0.000 0.457 28 A N -0.442 122.369 122.820 -0.015 0.000 1.855 28 A HA -0.227 4.095 4.320 0.003 0.000 0.215 28 A C 2.555 180.132 177.584 -0.013 0.000 1.191 28 A CA 2.213 54.243 52.037 -0.012 0.000 0.613 28 A CB -0.973 18.008 19.000 -0.031 0.000 0.829 28 A HN 0.467 nan 8.150 nan 0.000 0.442 29 S N -0.454 115.230 115.700 -0.026 0.000 2.365 29 S HA -0.280 4.192 4.470 0.003 0.000 0.221 29 S C 1.924 176.519 174.600 -0.010 0.000 1.037 29 S CA 1.959 60.145 58.200 -0.023 0.000 1.060 29 S CB -0.573 62.607 63.200 -0.033 0.000 0.974 29 S HN 0.601 nan 8.310 nan 0.000 0.427 30 E N 0.403 120.604 120.200 0.002 0.000 2.136 30 E HA -0.252 4.100 4.350 0.003 0.000 0.202 30 E C 2.494 179.100 176.600 0.009 0.000 1.019 30 E CA 1.507 57.920 56.400 0.022 0.000 0.819 30 E CB -0.220 29.529 29.700 0.082 0.000 0.739 30 E HN 0.506 nan 8.360 nan 0.000 0.458 31 R N 0.184 120.689 120.500 0.008 0.000 2.088 31 R HA -0.206 4.136 4.340 0.003 0.000 0.232 31 R C 2.490 178.780 176.300 -0.016 0.000 1.136 31 R CA 2.052 58.146 56.100 -0.011 0.000 0.926 31 R CB -0.383 29.913 30.300 -0.006 0.000 0.837 31 R HN 0.286 nan 8.270 nan 0.000 0.429 32 Q N -0.150 119.642 119.800 -0.012 0.000 2.436 32 Q HA 0.008 4.350 4.340 0.003 0.000 0.209 32 Q C 1.667 177.659 176.000 -0.014 0.000 0.965 32 Q CA 1.262 57.057 55.803 -0.013 0.000 0.910 32 Q CB 0.019 28.750 28.738 -0.011 0.000 0.980 32 Q HN 0.043 nan 8.270 nan 0.000 0.491 33 S N -0.625 115.067 115.700 -0.013 0.000 2.515 33 S HA 0.186 4.657 4.470 0.003 0.000 0.231 33 S C 1.308 175.900 174.600 -0.013 0.000 0.987 33 S CA 0.907 59.100 58.200 -0.012 0.000 0.936 33 S CB -0.215 62.979 63.200 -0.010 0.000 0.766 33 S HN 0.762 nan 8.310 nan 0.000 0.528 34 G N -0.417 108.372 108.800 -0.017 0.000 2.705 34 G HA2 -0.151 3.811 3.960 0.003 0.000 0.193 34 G HA3 -0.151 3.811 3.960 0.003 0.000 0.193 34 G C 0.090 174.972 174.900 -0.030 0.000 1.015 34 G CA -0.043 45.045 45.100 -0.021 0.000 0.743 34 G HN 0.804 nan 8.290 nan 0.000 0.476 35 V N 2.589 122.485 119.914 -0.031 0.000 2.498 35 V HA 0.713 4.834 4.120 0.003 0.000 0.279 35 V C 0.782 176.827 176.094 -0.082 0.000 1.048 35 V CA 0.735 63.006 62.300 -0.048 0.000 0.967 35 V CB 1.489 33.294 31.823 -0.031 0.000 0.988 35 V HN 0.705 nan 8.190 nan 0.000 0.473 36 T N 8.438 122.915 114.554 -0.129 0.000 2.855 36 T HA 0.366 4.718 4.350 0.003 0.000 0.290 36 T C -0.065 174.442 174.700 -0.321 0.000 0.941 36 T CA -0.297 61.673 62.100 -0.215 0.000 1.030 36 T CB -0.966 67.755 68.868 -0.245 0.000 0.935 36 T HN 0.545 nan 8.240 nan 0.000 0.564 37 I N 5.033 125.452 120.570 -0.252 0.000 2.612 37 I HA 0.254 4.425 4.170 0.003 0.000 0.295 37 I C 0.811 176.733 176.117 -0.324 0.000 1.011 37 I CA -0.987 60.156 61.300 -0.261 0.000 1.326 37 I CB 0.781 38.702 38.000 -0.131 0.000 1.427 37 I HN 0.529 nan 8.210 nan 0.000 0.537 38 Y N 4.357 124.606 120.300 -0.085 0.000 3.287 38 Y HA 0.044 4.595 4.550 0.002 0.000 0.222 38 Y C -1.446 174.424 175.900 -0.050 0.000 0.849 38 Y CA -0.371 57.698 58.100 -0.052 0.000 0.934 38 Y CB -1.524 36.919 38.460 -0.028 0.000 1.133 38 Y HN 0.365 nan 8.280 nan 0.000 0.522 39 P HA -0.124 nan 4.420 nan 0.000 0.207 39 P C -2.502 174.819 177.300 0.035 0.000 0.945 39 P CA -0.080 63.055 63.100 0.060 0.000 1.033 39 P CB -0.731 30.924 31.700 -0.074 0.000 1.023 40 P HA -0.177 nan 4.420 nan 0.000 0.263 40 P C 1.147 178.463 177.300 0.028 0.000 1.162 40 P CA 0.514 63.645 63.100 0.051 0.000 0.758 40 P CB 0.633 32.376 31.700 0.072 0.000 0.773 41 Q N 4.175 123.990 119.800 0.025 0.000 2.197 41 Q HA -0.282 4.059 4.340 0.003 0.000 0.211 41 Q C 1.765 177.802 176.000 0.061 0.000 0.993 41 Q CA 2.086 57.911 55.803 0.036 0.000 0.883 41 Q CB -0.806 27.964 28.738 0.054 0.000 0.916 41 Q HN 0.536 nan 8.270 nan 0.000 0.418 42 K N 0.227 120.665 120.400 0.062 0.000 2.211 42 K HA -0.198 4.123 4.320 0.003 0.000 0.204 42 K C 0.659 177.307 176.600 0.080 0.000 1.047 42 K CA 1.789 58.121 56.287 0.075 0.000 0.935 42 K CB 0.072 32.612 32.500 0.068 0.000 0.728 42 K HN 0.261 nan 8.250 nan 0.000 0.452 43 D N 0.583 121.020 120.400 0.062 0.000 2.380 43 D HA 0.011 4.653 4.640 0.003 0.000 0.212 43 D C 1.986 178.269 176.300 -0.028 0.000 1.021 43 D CA 0.271 54.306 54.000 0.057 0.000 0.884 43 D CB 0.167 41.024 40.800 0.095 0.000 1.001 43 D HN -0.011 nan 8.370 nan 0.000 0.506 44 V N 0.892 120.735 119.914 -0.120 0.000 2.353 44 V HA -0.286 3.836 4.120 0.003 0.000 0.260 44 V C 1.546 177.319 176.094 -0.534 0.000 1.091 44 V CA 1.663 63.727 62.300 -0.395 0.000 1.088 44 V CB -0.496 30.994 31.823 -0.556 0.000 0.672 44 V HN 0.158 nan 8.190 nan 0.000 0.455 45 F N -0.673 119.290 119.950 0.022 0.000 2.653 45 F HA 0.263 4.791 4.527 0.002 0.000 0.304 45 F C 1.725 177.533 175.800 0.014 0.000 1.092 45 F CA -0.330 57.740 58.000 0.117 0.000 1.279 45 F CB -0.933 38.171 39.000 0.173 0.000 1.044 45 F HN 0.121 nan 8.300 nan 0.000 0.564 46 N N 0.854 119.561 118.700 0.012 0.000 2.133 46 N HA -0.301 4.441 4.740 0.003 0.000 0.193 46 N C 2.131 177.521 175.510 -0.199 0.000 1.012 46 N CA 1.126 54.061 53.050 -0.193 0.000 0.871 46 N CB -0.059 38.427 38.487 -0.000 0.000 1.011 46 N HN 0.352 nan 8.380 nan 0.000 0.435 47 A N 0.553 123.267 122.820 -0.177 0.000 1.940 47 A HA -0.128 4.193 4.320 0.003 0.000 0.219 47 A C 1.597 178.957 177.584 -0.374 0.000 1.176 47 A CA 1.258 53.126 52.037 -0.282 0.000 0.631 47 A CB -0.638 18.043 19.000 -0.532 0.000 0.814 47 A HN 0.261 nan 8.150 nan 0.000 0.446 48 F N -1.124 118.745 119.950 -0.134 0.000 2.615 48 F HA 0.154 4.682 4.527 0.002 0.000 0.297 48 F C 2.263 178.015 175.800 -0.079 0.000 1.124 48 F CA 0.991 58.797 58.000 -0.324 0.000 1.451 48 F CB -0.200 38.390 39.000 -0.683 0.000 1.103 48 F HN 0.100 nan 8.300 nan 0.000 0.569 49 R N -0.031 120.474 120.500 0.008 0.000 2.052 49 R HA 0.003 4.345 4.340 0.003 0.000 0.226 49 R C 1.885 178.180 176.300 -0.009 0.000 1.145 49 R CA 1.446 57.498 56.100 -0.080 0.000 0.952 49 R CB -0.694 29.384 30.300 -0.372 0.000 0.847 49 R HN 0.084 nan 8.270 nan 0.000 0.431 50 F N -0.292 119.739 119.950 0.134 0.000 2.269 50 F HA 0.023 4.551 4.527 0.002 0.000 0.301 50 F C 1.018 176.895 175.800 0.129 0.000 1.082 50 F CA 1.135 59.206 58.000 0.119 0.000 1.360 50 F CB -0.418 38.636 39.000 0.091 0.000 1.041 50 F HN 0.017 nan 8.300 nan 0.000 0.512 51 T N -0.812 113.931 114.554 0.316 0.000 2.937 51 T HA 0.427 4.779 4.350 0.003 0.000 0.297 51 T C -0.848 174.107 174.700 0.425 0.000 0.991 51 T CA -0.720 61.550 62.100 0.285 0.000 0.990 51 T CB 1.326 70.325 68.868 0.218 0.000 0.991 51 T HN -0.037 nan 8.240 nan 0.000 0.440 52 E N 2.791 123.191 120.200 0.333 0.000 2.314 52 E HA 0.406 4.758 4.350 0.003 0.000 0.262 52 E C 1.167 177.731 176.600 -0.060 0.000 1.093 52 E CA -0.762 55.824 56.400 0.310 0.000 0.908 52 E CB 0.872 30.631 29.700 0.100 0.000 1.091 52 E HN 0.526 nan 8.360 nan 0.000 0.425 53 L N 2.634 123.311 121.223 -0.911 0.000 1.990 53 L HA -0.024 4.318 4.340 0.003 0.000 0.213 53 L C 1.778 178.378 176.870 -0.451 0.000 1.072 53 L CA 2.842 56.998 54.840 -1.141 0.000 0.755 53 L CB -1.144 39.983 42.059 -1.552 0.000 0.889 53 L HN 0.721 nan 8.230 nan 0.000 0.432 54 G N -1.673 106.929 108.800 -0.330 0.000 2.559 54 G HA2 -0.173 3.789 3.960 0.003 0.000 0.216 54 G HA3 -0.173 3.789 3.960 0.003 0.000 0.216 54 G C 0.982 175.829 174.900 -0.088 0.000 1.126 54 G CA 0.784 45.785 45.100 -0.165 0.000 0.778 54 G HN 0.526 nan 8.290 nan 0.000 0.543 55 D N -0.057 120.301 120.400 -0.069 0.000 2.392 55 D HA 0.034 4.676 4.640 0.003 0.000 0.206 55 D C 1.152 177.444 176.300 -0.012 0.000 1.046 55 D CA -0.081 53.908 54.000 -0.018 0.000 0.865 55 D CB 0.377 41.190 40.800 0.021 0.000 0.969 55 D HN 0.047 nan 8.370 nan 0.000 0.509 56 V N 2.559 122.459 119.914 -0.024 0.000 2.596 56 V HA -0.136 3.986 4.120 0.003 0.000 0.260 56 V C 1.568 177.632 176.094 -0.051 0.000 0.968 56 V CA 0.789 63.073 62.300 -0.027 0.000 1.172 56 V CB -0.463 31.334 31.823 -0.044 0.000 1.014 56 V HN 0.025 nan 8.190 nan 0.000 0.468 57 K N 2.958 123.332 120.400 -0.044 0.000 2.128 57 K HA 0.166 4.488 4.320 0.003 0.000 0.202 57 K C 0.337 176.903 176.600 -0.058 0.000 1.050 57 K CA 0.675 56.942 56.287 -0.032 0.000 0.966 57 K CB 0.458 32.935 32.500 -0.039 0.000 0.759 57 K HN 0.511 nan 8.250 nan 0.000 0.454 58 V N 0.838 120.696 119.914 -0.092 0.000 2.962 58 V HA 0.334 4.455 4.120 0.003 0.000 0.313 58 V C -0.961 175.020 176.094 -0.188 0.000 1.099 58 V CA -0.950 61.279 62.300 -0.117 0.000 0.971 58 V CB 2.440 34.263 31.823 -0.001 0.000 1.028 58 V HN -0.239 nan 8.190 nan 0.000 0.430 59 V N 4.274 124.002 119.914 -0.310 0.000 2.482 59 V HA 0.522 4.644 4.120 0.003 0.000 0.295 59 V C -0.608 175.349 176.094 -0.228 0.000 1.026 59 V CA -0.270 61.834 62.300 -0.326 0.000 0.856 59 V CB 1.698 33.121 31.823 -0.667 0.000 1.001 59 V HN 0.643 nan 8.190 nan 0.000 0.424 60 I N 5.692 126.188 120.570 -0.123 0.000 2.378 60 I HA 0.400 4.572 4.170 0.003 0.000 0.291 60 I C -0.900 175.180 176.117 -0.062 0.000 0.992 60 I CA -0.751 60.447 61.300 -0.170 0.000 1.154 60 I CB 1.862 39.820 38.000 -0.070 0.000 1.315 60 I HN 0.328 nan 8.210 nan 0.000 0.448 61 L N 5.656 126.825 121.223 -0.090 0.000 2.307 61 L HA 0.704 5.046 4.340 0.003 0.000 0.282 61 L C 0.432 177.358 176.870 0.093 0.000 1.051 61 L CA 0.192 55.033 54.840 0.001 0.000 0.804 61 L CB 1.458 43.516 42.059 -0.001 0.000 1.197 61 L HN 0.658 nan 8.230 nan 0.000 0.431 62 G N 2.196 111.012 108.800 0.026 0.000 2.730 62 G HA2 0.537 4.499 3.960 0.003 0.000 0.289 62 G HA3 0.537 4.499 3.960 0.003 0.000 0.289 62 G C -0.402 174.469 174.900 -0.047 0.000 1.341 62 G CA -0.334 44.713 45.100 -0.088 0.000 0.932 62 G HN 0.549 nan 8.290 nan 0.000 0.481 63 Q N -0.846 118.908 119.800 -0.077 0.000 1.738 63 Q HA 0.182 4.524 4.340 0.003 0.000 0.471 63 Q C -0.129 175.844 176.000 -0.046 0.000 0.931 63 Q CA 0.307 56.123 55.803 0.020 0.000 0.869 63 Q CB 0.044 28.793 28.738 0.018 0.000 1.561 63 Q HN 0.706 nan 8.270 nan 0.000 0.400 64 D N 0.619 120.970 120.400 -0.081 0.000 2.374 64 D HA 0.325 4.967 4.640 0.003 0.000 0.239 64 D C -2.496 173.664 176.300 -0.233 0.000 0.991 64 D CA -2.072 51.862 54.000 -0.110 0.000 0.960 64 D CB 0.622 41.416 40.800 -0.010 0.000 1.284 64 D HN -0.030 nan 8.370 nan 0.000 0.512 65 P HA 0.035 nan 4.420 nan 0.000 0.271 65 P C -0.568 176.591 177.300 -0.235 0.000 1.233 65 P CA -0.125 62.806 63.100 -0.281 0.000 0.789 65 P CB 0.176 31.771 31.700 -0.176 0.000 0.951 66 Y N 0.745 120.937 120.300 -0.180 0.000 2.569 66 Y HA 0.018 4.570 4.550 0.002 0.000 0.332 66 Y C 1.935 177.656 175.900 -0.299 0.000 1.120 66 Y CA 0.571 58.505 58.100 -0.278 0.000 1.416 66 Y CB -0.382 37.911 38.460 -0.279 0.000 1.210 66 Y HN 0.488 nan 8.280 nan 0.000 0.528 67 H N -0.001 119.101 119.070 0.053 0.000 2.533 67 H HA 0.345 4.903 4.556 0.003 0.000 0.271 67 H C 0.749 176.110 175.328 0.054 0.000 1.000 67 H CA -0.264 55.849 56.048 0.108 0.000 1.149 67 H CB -0.081 29.758 29.762 0.127 0.000 1.375 67 H HN 0.590 nan 8.280 nan 0.000 0.582 68 G N 1.046 109.694 108.800 -0.252 0.000 2.437 68 G HA2 0.393 4.355 3.960 0.003 0.000 0.319 68 G HA3 0.393 4.355 3.960 0.003 0.000 0.319 68 G C -2.593 172.042 174.900 -0.442 0.000 1.158 68 G CA -2.209 42.798 45.100 -0.155 0.000 0.899 68 G HN 0.110 nan 8.290 nan 0.000 0.502 69 P HA 0.084 nan 4.420 nan 0.000 0.264 69 P C 0.983 178.182 177.300 -0.168 0.000 1.193 69 P CA 1.224 64.275 63.100 -0.081 0.000 0.763 69 P CB 0.995 32.752 31.700 0.096 0.000 0.810 70 G N 3.036 111.752 108.800 -0.140 0.000 2.200 70 G HA2 -0.342 3.620 3.960 0.003 0.000 0.268 70 G HA3 -0.342 3.620 3.960 0.003 0.000 0.268 70 G C 0.938 175.769 174.900 -0.114 0.000 0.986 70 G CA 0.786 45.835 45.100 -0.085 0.000 0.677 70 G HN 0.577 nan 8.290 nan 0.000 0.532 71 Q N 0.029 119.704 119.800 -0.208 0.000 1.961 71 Q HA 0.378 4.719 4.340 0.003 0.000 0.197 71 Q C 2.072 178.081 176.000 0.014 0.000 0.977 71 Q CA 0.930 56.624 55.803 -0.182 0.000 0.830 71 Q CB -0.076 28.454 28.738 -0.347 0.000 0.896 71 Q HN 0.834 nan 8.270 nan 0.000 0.437 72 A N 1.163 124.019 122.820 0.060 0.000 2.366 72 A HA 0.167 4.489 4.320 0.003 0.000 0.249 72 A C -0.043 177.649 177.584 0.180 0.000 1.084 72 A CA 0.329 52.458 52.037 0.153 0.000 0.794 72 A CB -0.118 18.906 19.000 0.040 0.000 1.034 72 A HN 0.697 nan 8.150 nan 0.000 0.491 73 H N -1.879 117.244 119.070 0.088 0.000 3.334 73 H HA 0.469 5.026 4.556 0.003 0.000 0.256 73 H C 0.591 175.988 175.328 0.115 0.000 1.162 73 H CA 0.386 56.502 56.048 0.113 0.000 1.030 73 H CB -0.092 29.775 29.762 0.175 0.000 2.151 73 H HN 1.544 nan 8.280 nan 0.000 0.742 74 G N 0.636 109.281 108.800 -0.258 0.000 2.352 74 G HA2 -0.205 3.757 3.960 0.003 0.000 0.204 74 G HA3 -0.205 3.757 3.960 0.003 0.000 0.204 74 G C -0.151 174.586 174.900 -0.271 0.000 1.004 74 G CA -0.072 44.895 45.100 -0.222 0.000 0.648 74 G HN 0.252 nan 8.290 nan 0.000 0.491 75 L N 1.703 122.673 121.223 -0.421 0.000 2.325 75 L HA 0.759 5.101 4.340 0.003 0.000 0.279 75 L C 1.062 177.801 176.870 -0.218 0.000 1.054 75 L CA -0.496 54.198 54.840 -0.243 0.000 0.804 75 L CB 1.576 43.527 42.059 -0.181 0.000 1.200 75 L HN 0.354 nan 8.230 nan 0.000 0.436 76 A N 1.831 124.565 122.820 -0.143 0.000 2.445 76 A HA 0.421 4.743 4.320 0.003 0.000 0.242 76 A C 0.495 178.070 177.584 -0.015 0.000 1.075 76 A CA 0.042 51.955 52.037 -0.206 0.000 0.777 76 A CB -0.213 18.679 19.000 -0.179 0.000 1.013 76 A HN 0.806 nan 8.150 nan 0.000 0.493 77 F N 0.208 120.119 119.950 -0.065 0.000 2.619 77 F HA -0.256 4.273 4.527 0.003 0.000 0.604 77 F C 1.506 177.407 175.800 0.168 0.000 0.498 77 F CA 1.807 59.849 58.000 0.068 0.000 0.749 77 F CB -1.633 37.414 39.000 0.079 0.000 1.621 77 F HN 0.612 nan 8.300 nan 0.000 0.256 78 S N 1.295 117.134 115.700 0.232 0.000 2.525 78 S HA 0.462 4.934 4.470 0.003 0.000 0.285 78 S C 0.041 174.861 174.600 0.366 0.000 1.283 78 S CA -0.054 58.269 58.200 0.205 0.000 1.072 78 S CB 0.333 63.616 63.200 0.139 0.000 0.867 78 S HN 0.517 nan 8.310 nan 0.000 0.492 79 V N 3.946 124.040 119.914 0.299 0.000 3.193 79 V HA 0.685 4.807 4.120 0.003 0.000 0.320 79 V C 0.341 176.596 176.094 0.268 0.000 1.112 79 V CA -1.345 61.090 62.300 0.224 0.000 1.026 79 V CB 0.876 32.677 31.823 -0.037 0.000 1.128 79 V HN 0.858 nan 8.190 nan 0.000 0.452 80 R N 0.711 121.273 120.500 0.104 0.000 2.637 80 R HA 0.304 4.646 4.340 0.003 0.000 0.269 80 R C -1.844 174.404 176.300 -0.087 0.000 1.089 80 R CA -1.397 54.659 56.100 -0.074 0.000 1.177 80 R CB -0.163 30.067 30.300 -0.116 0.000 1.091 80 R HN 0.484 nan 8.270 nan 0.000 0.540 81 P HA -0.168 nan 4.420 nan 0.000 0.228 81 P C 0.497 177.738 177.300 -0.100 0.000 1.143 81 P CA 1.343 64.311 63.100 -0.221 0.000 0.771 81 P CB 0.131 31.613 31.700 -0.363 0.000 0.764 82 G N -3.255 105.507 108.800 -0.064 0.000 3.102 82 G HA2 0.125 4.087 3.960 0.003 0.000 0.204 82 G HA3 0.125 4.087 3.960 0.003 0.000 0.204 82 G C 0.180 175.065 174.900 -0.025 0.000 1.155 82 G CA -0.066 45.013 45.100 -0.035 0.000 0.931 82 G HN 0.039 nan 8.290 nan 0.000 0.691 83 I N 2.313 122.860 120.570 -0.038 0.000 2.938 83 I HA 0.432 4.604 4.170 0.003 0.000 0.285 83 I C 1.171 177.256 176.117 -0.053 0.000 1.182 83 I CA -0.482 60.780 61.300 -0.064 0.000 1.388 83 I CB 1.121 39.056 38.000 -0.109 0.000 1.390 83 I HN 0.136 nan 8.210 nan 0.000 0.600 84 A N 6.356 129.131 122.820 -0.075 0.000 2.477 84 A HA 0.316 4.638 4.320 0.003 0.000 0.246 84 A C 0.163 177.699 177.584 -0.080 0.000 1.078 84 A CA -0.310 51.692 52.037 -0.059 0.000 0.770 84 A CB -0.455 18.509 19.000 -0.060 0.000 1.011 84 A HN 0.584 nan 8.150 nan 0.000 0.494 85 I N 4.183 124.730 120.570 -0.038 0.000 2.578 85 I HA 0.060 4.232 4.170 0.003 0.000 0.286 85 I C -1.850 174.226 176.117 -0.068 0.000 1.126 85 I CA -1.179 60.088 61.300 -0.055 0.000 1.380 85 I CB 0.220 38.214 38.000 -0.010 0.000 1.408 85 I HN 0.454 nan 8.210 nan 0.000 0.532 86 P HA 0.032 nan 4.420 nan 0.000 0.268 86 P C -1.930 175.384 177.300 0.023 0.000 1.208 86 P CA -0.810 62.263 63.100 -0.046 0.000 0.777 86 P CB 0.076 31.773 31.700 -0.006 0.000 0.875 87 P HA -0.210 nan 4.420 nan 0.000 0.216 87 P C 1.485 178.838 177.300 0.088 0.000 1.157 87 P CA 1.839 64.984 63.100 0.075 0.000 0.880 87 P CB -0.111 31.639 31.700 0.083 0.000 0.791 88 S N -1.087 114.691 115.700 0.130 0.000 2.368 88 S HA -0.128 4.343 4.470 0.003 0.000 0.225 88 S C 1.739 176.331 174.600 -0.014 0.000 1.030 88 S CA 0.897 59.159 58.200 0.102 0.000 0.999 88 S CB -1.016 62.369 63.200 0.309 0.000 0.844 88 S HN 0.039 nan 8.310 nan 0.000 0.459 89 L N 1.293 122.520 121.223 0.006 0.000 2.109 89 L HA 0.102 4.444 4.340 0.003 0.000 0.207 89 L C 1.959 178.601 176.870 -0.379 0.000 1.086 89 L CA 1.307 56.014 54.840 -0.222 0.000 0.760 89 L CB -0.774 41.165 42.059 -0.200 0.000 0.910 89 L HN 0.224 nan 8.230 nan 0.000 0.437 90 L N 0.001 121.120 121.223 -0.175 0.000 2.012 90 L HA -0.265 4.077 4.340 0.003 0.000 0.210 90 L C 2.254 179.174 176.870 0.083 0.000 1.073 90 L CA 2.035 56.847 54.840 -0.045 0.000 0.748 90 L CB -0.891 41.191 42.059 0.039 0.000 0.891 90 L HN 0.444 nan 8.230 nan 0.000 0.431 91 N N -1.282 117.497 118.700 0.132 0.000 2.084 91 N HA -0.217 4.525 4.740 0.003 0.000 0.190 91 N C 1.871 177.586 175.510 0.341 0.000 1.030 91 N CA 1.519 54.772 53.050 0.339 0.000 0.849 91 N CB -0.203 38.496 38.487 0.352 0.000 1.012 91 N HN 0.352 nan 8.380 nan 0.000 0.423 92 M N 0.022 119.701 119.600 0.132 0.000 2.144 92 M HA -0.226 4.256 4.480 0.003 0.000 0.260 92 M C 1.577 178.014 176.300 0.228 0.000 1.067 92 M CA 1.457 56.839 55.300 0.136 0.000 1.095 92 M CB -0.236 32.355 32.600 -0.015 0.000 1.365 92 M HN 0.223 nan 8.290 nan 0.000 0.406 93 Y N 0.641 120.985 120.300 0.074 0.000 2.200 93 Y HA -0.173 4.378 4.550 0.003 0.000 0.290 93 Y C 2.273 178.171 175.900 -0.004 0.000 1.137 93 Y CA 1.114 59.255 58.100 0.067 0.000 1.163 93 Y CB -0.857 37.631 38.460 0.046 0.000 0.988 93 Y HN 0.217 nan 8.280 nan 0.000 0.518 94 K N -0.226 120.250 120.400 0.127 0.000 2.032 94 K HA -0.194 4.128 4.320 0.003 0.000 0.209 94 K C 2.058 178.561 176.600 -0.162 0.000 1.048 94 K CA 1.374 57.597 56.287 -0.107 0.000 0.927 94 K CB -0.144 32.176 32.500 -0.300 0.000 0.712 94 K HN 0.149 nan 8.250 nan 0.000 0.441 95 E N 0.866 121.031 120.200 -0.058 0.000 2.058 95 E HA -0.193 4.158 4.350 0.003 0.000 0.194 95 E C 2.022 178.623 176.600 0.002 0.000 0.997 95 E CA 1.081 57.462 56.400 -0.032 0.000 0.801 95 E CB -0.064 29.711 29.700 0.125 0.000 0.746 95 E HN 0.085 nan 8.360 nan 0.000 0.450 96 L N 1.618 122.853 121.223 0.019 0.000 2.017 96 L HA -0.141 4.200 4.340 0.003 0.000 0.208 96 L C 2.355 179.341 176.870 0.193 0.000 1.073 96 L CA 1.617 56.507 54.840 0.083 0.000 0.745 96 L CB -1.021 41.121 42.059 0.139 0.000 0.894 96 L HN 0.194 nan 8.230 nan 0.000 0.432 97 E N -0.690 119.479 120.200 -0.052 0.000 2.160 97 E HA -0.226 4.126 4.350 0.003 0.000 0.195 97 E C 1.572 178.067 176.600 -0.176 0.000 0.991 97 E CA 1.141 57.350 56.400 -0.318 0.000 0.810 97 E CB 0.238 29.752 29.700 -0.311 0.000 0.742 97 E HN 0.527 nan 8.360 nan 0.000 0.466 98 N N -0.685 117.947 118.700 -0.114 0.000 2.349 98 N HA -0.074 4.668 4.740 0.003 0.000 0.180 98 N C 1.787 177.274 175.510 -0.039 0.000 1.024 98 N CA 1.227 54.218 53.050 -0.097 0.000 0.869 98 N CB -0.692 37.711 38.487 -0.140 0.000 1.022 98 N HN 0.066 nan 8.380 nan 0.000 0.433 99 T N 0.905 115.456 114.554 -0.004 0.000 2.737 99 T HA 0.027 4.378 4.350 0.003 0.000 0.265 99 T C 0.903 175.643 174.700 0.066 0.000 1.038 99 T CA 0.375 62.494 62.100 0.032 0.000 1.144 99 T CB -0.176 68.729 68.868 0.062 0.000 0.866 99 T HN 0.210 nan 8.240 nan 0.000 0.434 100 I N 3.552 124.188 120.570 0.110 0.000 2.287 100 I HA 0.347 4.519 4.170 0.003 0.000 0.290 100 I C -1.788 174.420 176.117 0.151 0.000 1.069 100 I CA -2.507 58.885 61.300 0.153 0.000 1.237 100 I CB 1.709 39.829 38.000 0.200 0.000 1.418 100 I HN 0.016 nan 8.210 nan 0.000 0.481 101 P HA 0.012 nan 4.420 nan 0.000 0.244 101 P C 1.027 178.373 177.300 0.077 0.000 1.211 101 P CA 0.641 63.776 63.100 0.058 0.000 0.760 101 P CB 0.133 31.855 31.700 0.036 0.000 0.961 102 G N -0.308 108.572 108.800 0.133 0.000 2.459 102 G HA2 0.057 4.018 3.960 0.003 0.000 0.213 102 G HA3 0.057 4.018 3.960 0.003 0.000 0.213 102 G C 0.366 175.381 174.900 0.193 0.000 1.155 102 G CA 0.015 45.196 45.100 0.135 0.000 0.811 102 G HN 0.352 nan 8.290 nan 0.000 0.534 103 F N 0.046 119.997 119.950 0.001 0.000 2.525 103 F HA 0.814 5.343 4.527 0.003 0.000 0.346 103 F C 0.509 176.281 175.800 -0.045 0.000 1.072 103 F CA -0.507 57.484 58.000 -0.016 0.000 1.033 103 F CB 1.375 40.374 39.000 -0.002 0.000 1.324 103 F HN -0.078 nan 8.300 nan 0.000 0.491 104 T N -0.086 114.220 114.554 -0.414 0.000 1.744 104 T HA 0.532 4.884 4.350 0.003 0.000 0.186 104 T C -1.048 173.099 174.700 -0.920 0.000 0.723 104 T CA -0.227 61.542 62.100 -0.552 0.000 1.264 104 T CB 0.243 68.984 68.868 -0.212 0.000 3.334 104 T HN 0.942 nan 8.240 nan 0.000 0.421 105 R N 0.996 121.233 120.500 -0.440 0.000 2.561 105 R HA 0.571 4.913 4.340 0.003 0.000 0.266 105 R C -2.945 173.219 176.300 -0.226 0.000 1.091 105 R CA -1.340 54.514 56.100 -0.409 0.000 0.927 105 R CB 1.576 31.616 30.300 -0.434 0.000 1.240 105 R HN 0.344 nan 8.270 nan 0.000 0.449 106 P HA 0.150 nan 4.420 nan 0.000 0.318 106 P C -0.836 176.375 177.300 -0.150 0.000 1.309 106 P CA -0.486 62.509 63.100 -0.176 0.000 0.736 106 P CB 0.530 32.006 31.700 -0.372 0.000 1.440 107 N N -0.662 118.014 118.700 -0.041 0.000 2.571 107 N HA 0.132 4.874 4.740 0.003 0.000 0.298 107 N C -0.518 175.092 175.510 0.166 0.000 1.671 107 N CA -0.464 52.624 53.050 0.064 0.000 0.900 107 N CB -0.286 38.257 38.487 0.093 0.000 1.365 107 N HN 0.626 nan 8.380 nan 0.000 0.493 108 H N -4.872 114.271 119.070 0.123 0.000 2.917 108 H HA 0.535 5.093 4.556 0.004 0.000 0.299 108 H C -0.094 175.344 175.328 0.182 0.000 1.418 108 H CA -0.966 55.152 56.048 0.115 0.000 1.138 108 H CB 0.638 30.450 29.762 0.083 0.000 1.830 108 H HN -0.087 nan 8.280 nan 0.000 0.514 109 G N -0.411 108.506 108.800 0.194 0.000 3.575 109 G HA2 0.034 3.996 3.960 0.003 0.000 0.273 109 G HA3 0.034 3.996 3.960 0.003 0.000 0.273 109 G C -0.959 174.037 174.900 0.159 0.000 1.053 109 G CA -0.143 45.012 45.100 0.091 0.000 0.803 109 G HN 0.484 nan 8.290 nan 0.000 0.528 110 Y N 1.722 122.148 120.300 0.209 0.000 2.531 110 Y HA 0.360 4.912 4.550 0.005 0.000 0.347 110 Y C 0.925 176.837 175.900 0.019 0.000 1.024 110 Y CA -0.785 57.378 58.100 0.104 0.000 1.306 110 Y CB 0.658 39.140 38.460 0.037 0.000 1.149 110 Y HN -0.006 nan 8.280 nan 0.000 0.527 111 L N 5.133 126.030 121.223 -0.543 0.000 2.700 111 L HA 0.141 4.483 4.340 0.003 0.000 0.234 111 L C 1.902 178.434 176.870 -0.565 0.000 1.156 111 L CA 0.098 54.556 54.840 -0.638 0.000 0.946 111 L CB -0.046 41.608 42.059 -0.676 0.000 1.216 111 L HN 0.630 nan 8.230 nan 0.000 0.493 112 E N 1.004 120.667 120.200 -0.894 0.000 2.219 112 E HA -0.225 4.127 4.350 0.003 0.000 0.198 112 E C 1.825 178.242 176.600 -0.305 0.000 0.998 112 E CA 1.584 57.572 56.400 -0.686 0.000 0.818 112 E CB 0.260 29.425 29.700 -0.891 0.000 0.741 112 E HN 0.538 nan 8.360 nan 0.000 0.477 113 S N 0.389 115.979 115.700 -0.183 0.000 2.359 113 S HA -0.196 4.276 4.470 0.003 0.000 0.223 113 S C 1.355 176.046 174.600 0.152 0.000 1.039 113 S CA 1.474 59.689 58.200 0.025 0.000 1.042 113 S CB -0.600 62.668 63.200 0.113 0.000 0.915 113 S HN 0.452 nan 8.310 nan 0.000 0.439 114 W N 1.831 123.075 121.300 -0.093 0.000 2.342 114 W HA 0.078 4.740 4.660 0.004 0.000 0.297 114 W C 2.868 179.342 176.519 -0.074 0.000 1.213 114 W CA -0.013 57.283 57.345 -0.083 0.000 1.251 114 W CB -1.482 27.994 29.460 0.027 0.000 1.136 114 W HN 0.369 nan 8.180 nan 0.000 0.526 115 A N 0.869 123.787 122.820 0.162 0.000 1.883 115 A HA -0.196 4.125 4.320 0.003 0.000 0.217 115 A C 2.039 179.694 177.584 0.119 0.000 1.186 115 A CA 1.762 53.870 52.037 0.118 0.000 0.624 115 A CB -0.794 18.235 19.000 0.049 0.000 0.822 115 A HN 0.327 nan 8.150 nan 0.000 0.444 116 R N -0.283 120.263 120.500 0.076 0.000 2.339 116 R HA 0.010 4.352 4.340 0.003 0.000 0.199 116 R C 0.688 177.021 176.300 0.055 0.000 1.018 116 R CA 0.674 56.831 56.100 0.095 0.000 1.036 116 R CB -0.113 30.234 30.300 0.079 0.000 0.899 116 R HN 0.639 nan 8.270 nan 0.000 0.473 117 Q N -0.077 119.736 119.800 0.023 0.000 2.189 117 Q HA 0.152 4.494 4.340 0.003 0.000 0.221 117 Q C 0.352 176.317 176.000 -0.059 0.000 0.848 117 Q CA 0.116 55.893 55.803 -0.042 0.000 1.007 117 Q CB 1.282 29.949 28.738 -0.118 0.000 1.116 117 Q HN 0.503 nan 8.270 nan 0.000 0.481 118 G N 0.373 109.174 108.800 0.001 0.000 2.143 118 G HA2 -0.244 3.718 3.960 0.003 0.000 0.249 118 G HA3 -0.244 3.718 3.960 0.003 0.000 0.249 118 G C 0.117 175.010 174.900 -0.011 0.000 0.981 118 G CA 0.057 45.158 45.100 0.001 0.000 0.665 118 G HN 0.257 nan 8.290 nan 0.000 0.528 119 V N 1.251 121.169 119.914 0.006 0.000 2.353 119 V HA 0.527 4.649 4.120 0.003 0.000 0.264 119 V C 0.658 176.807 176.094 0.091 0.000 1.049 119 V CA -0.530 61.793 62.300 0.038 0.000 0.896 119 V CB 1.384 33.264 31.823 0.096 0.000 1.025 119 V HN 0.405 nan 8.190 nan 0.000 0.475 120 L N 7.054 128.303 121.223 0.042 0.000 2.283 120 L HA 0.413 4.755 4.340 0.003 0.000 0.287 120 L C -0.171 176.710 176.870 0.020 0.000 1.073 120 L CA 0.312 55.169 54.840 0.028 0.000 0.822 120 L CB 0.479 42.541 42.059 0.006 0.000 1.186 120 L HN 0.548 nan 8.230 nan 0.000 0.436 121 L N 6.749 127.993 121.223 0.036 0.000 2.352 121 L HA 0.334 4.675 4.340 0.003 0.000 0.272 121 L C -0.553 176.282 176.870 -0.059 0.000 1.109 121 L CA -0.303 54.570 54.840 0.054 0.000 0.952 121 L CB 0.724 42.854 42.059 0.119 0.000 1.314 121 L HN 0.507 nan 8.230 nan 0.000 0.427 122 L N 3.273 124.451 121.223 -0.075 0.000 2.275 122 L HA 0.447 4.788 4.340 0.003 0.000 0.288 122 L C -0.098 176.718 176.870 -0.089 0.000 1.046 122 L CA 0.026 54.794 54.840 -0.121 0.000 0.805 122 L CB 0.785 42.787 42.059 -0.094 0.000 1.193 122 L HN 0.380 nan 8.230 nan 0.000 0.426 123 N N 1.990 120.617 118.700 -0.123 0.000 2.518 123 N HA 0.222 4.964 4.740 0.003 0.000 0.283 123 N C 0.853 176.350 175.510 -0.021 0.000 1.119 123 N CA 0.406 53.388 53.050 -0.114 0.000 0.983 123 N CB 1.742 40.114 38.487 -0.192 0.000 1.139 123 N HN 0.757 nan 8.380 nan 0.000 0.465 124 T N -2.279 112.299 114.554 0.040 0.000 3.023 124 T HA -0.010 4.342 4.350 0.003 0.000 0.266 124 T C 0.957 175.761 174.700 0.173 0.000 1.093 124 T CA 0.332 62.502 62.100 0.118 0.000 1.129 124 T CB 0.035 68.981 68.868 0.130 0.000 0.899 124 T HN 0.291 nan 8.240 nan 0.000 0.491 125 V N 1.658 121.629 119.914 0.094 0.000 2.487 125 V HA 0.501 4.623 4.120 0.003 0.000 0.298 125 V C 0.438 176.397 176.094 -0.226 0.000 1.028 125 V CA -1.112 61.234 62.300 0.076 0.000 0.860 125 V CB 1.413 33.298 31.823 0.103 0.000 0.991 125 V HN 0.380 nan 8.190 nan 0.000 0.427 126 L N 4.861 125.657 121.223 -0.713 0.000 2.509 126 L HA 0.231 4.572 4.340 0.003 0.000 0.222 126 L C 1.003 177.376 176.870 -0.829 0.000 1.123 126 L CA 0.959 55.189 54.840 -1.016 0.000 0.856 126 L CB -0.171 40.907 42.059 -1.634 0.000 0.985 126 L HN 0.922 nan 8.230 nan 0.000 0.456 127 T N -3.336 110.865 114.554 -0.587 0.000 2.883 127 T HA 0.682 5.034 4.350 0.003 0.000 0.296 127 T C -0.823 173.820 174.700 -0.094 0.000 1.117 127 T CA -0.717 61.264 62.100 -0.199 0.000 1.006 127 T CB 2.868 71.769 68.868 0.054 0.000 1.191 127 T HN -0.206 nan 8.240 nan 0.000 0.508 128 V N -0.033 119.776 119.914 -0.175 0.000 3.147 128 V HA 0.629 4.751 4.120 0.003 0.000 0.299 128 V C -1.386 174.559 176.094 -0.248 0.000 1.302 128 V CA -1.076 61.117 62.300 -0.180 0.000 1.015 128 V CB 2.440 34.270 31.823 0.011 0.000 1.086 128 V HN 1.047 nan 8.190 nan 0.000 0.437 129 R N 2.916 123.272 120.500 -0.241 0.000 2.297 129 R HA 0.714 5.056 4.340 0.003 0.000 0.308 129 R C 0.219 176.507 176.300 -0.020 0.000 1.029 129 R CA 0.180 56.169 56.100 -0.184 0.000 0.929 129 R CB 1.523 31.737 30.300 -0.144 0.000 1.046 129 R HN 1.021 nan 8.270 nan 0.000 0.461 130 A N 2.204 124.996 122.820 -0.047 0.000 2.583 130 A HA 0.199 4.521 4.320 0.003 0.000 0.249 130 A C 1.369 179.028 177.584 0.124 0.000 1.035 130 A CA 1.137 53.260 52.037 0.143 0.000 0.777 130 A CB -0.662 18.305 19.000 -0.055 0.000 0.942 130 A HN 1.027 nan 8.150 nan 0.000 0.516 131 G N 1.694 110.620 108.800 0.210 0.000 2.212 131 G HA2 -0.274 3.687 3.960 0.003 0.000 0.266 131 G HA3 -0.274 3.687 3.960 0.003 0.000 0.266 131 G C 0.177 174.897 174.900 -0.300 0.000 0.978 131 G CA 0.771 45.862 45.100 -0.016 0.000 0.632 131 G HN 1.069 nan 8.290 nan 0.000 0.537 132 Q N 0.567 120.228 119.800 -0.232 0.000 2.508 132 Q HA 0.664 5.006 4.340 0.003 0.000 0.247 132 Q C 0.284 176.176 176.000 -0.180 0.000 1.047 132 Q CA -0.006 55.682 55.803 -0.192 0.000 0.783 132 Q CB 1.632 30.324 28.738 -0.078 0.000 1.172 132 Q HN 0.685 nan 8.270 nan 0.000 0.515 133 A N 1.848 124.507 122.820 -0.268 0.000 2.511 133 A HA 0.007 4.329 4.320 0.003 0.000 0.242 133 A C 0.593 178.237 177.584 0.100 0.000 1.069 133 A CA 0.384 52.395 52.037 -0.043 0.000 0.763 133 A CB -0.106 18.892 19.000 -0.003 0.000 1.001 133 A HN 0.966 nan 8.150 nan 0.000 0.498 134 H N 1.152 120.225 119.070 0.005 0.000 2.921 134 H HA -0.228 4.330 4.556 0.003 0.000 0.281 134 H C 1.432 176.790 175.328 0.049 0.000 1.165 134 H CA 0.975 57.035 56.048 0.020 0.000 1.151 134 H CB -1.091 28.663 29.762 -0.012 0.000 1.311 134 H HN 0.964 nan 8.280 nan 0.000 0.361 135 S N -1.359 114.366 115.700 0.043 0.000 2.406 135 S HA -0.069 4.403 4.470 0.003 0.000 0.228 135 S C 1.282 175.971 174.600 0.148 0.000 1.020 135 S CA 1.023 59.262 58.200 0.066 0.000 0.965 135 S CB -0.237 62.992 63.200 0.047 0.000 0.798 135 S HN 0.710 nan 8.310 nan 0.000 0.488 136 H N 0.980 120.029 119.070 -0.034 0.000 2.567 136 H HA 0.469 5.026 4.556 0.003 0.000 0.294 136 H C 0.784 176.111 175.328 -0.002 0.000 1.050 136 H CA -0.031 56.028 56.048 0.017 0.000 1.168 136 H CB 0.059 29.885 29.762 0.107 0.000 1.422 136 H HN 0.514 nan 8.280 nan 0.000 0.562 137 A N 0.537 123.314 122.820 -0.071 0.000 2.840 137 A HA 0.163 4.484 4.320 0.003 0.000 0.269 137 A C 0.779 178.340 177.584 -0.038 0.000 1.439 137 A CA 0.120 52.056 52.037 -0.168 0.000 1.083 137 A CB -0.061 18.502 19.000 -0.728 0.000 1.019 137 A HN 0.213 nan 8.150 nan 0.000 0.607 138 S N -1.337 114.358 115.700 -0.009 0.000 2.976 138 S HA 0.124 4.596 4.470 0.003 0.000 0.252 138 S C 0.653 175.223 174.600 -0.048 0.000 0.940 138 S CA -0.205 57.989 58.200 -0.010 0.000 1.283 138 S CB 0.014 63.206 63.200 -0.013 0.000 1.194 138 S HN 0.331 nan 8.310 nan 0.000 0.662 139 L N 1.170 122.341 121.223 -0.087 0.000 2.145 139 L HA 0.451 4.792 4.340 0.003 0.000 0.201 139 L C 1.772 178.527 176.870 -0.191 0.000 1.075 139 L CA 1.905 56.622 54.840 -0.205 0.000 0.773 139 L CB -0.405 41.437 42.059 -0.362 0.000 0.936 139 L HN 0.519 nan 8.230 nan 0.000 0.451 140 G N -3.662 105.071 108.800 -0.112 0.000 2.363 140 G HA2 -0.180 3.782 3.960 0.003 0.000 0.213 140 G HA3 -0.180 3.782 3.960 0.003 0.000 0.213 140 G C 0.476 175.469 174.900 0.157 0.000 1.028 140 G CA -0.210 44.918 45.100 0.046 0.000 0.822 140 G HN 0.235 nan 8.290 nan 0.000 0.536 141 W N 0.450 121.880 121.300 0.216 0.000 2.476 141 W HA 0.272 4.933 4.660 0.002 0.000 0.281 141 W C 2.189 178.915 176.519 0.346 0.000 1.230 141 W CA 1.119 58.644 57.345 0.299 0.000 1.287 141 W CB 0.314 29.884 29.460 0.184 0.000 1.108 141 W HN 0.356 nan 8.180 nan 0.000 0.567 142 E N -0.139 120.332 120.200 0.452 0.000 2.031 142 E HA -0.237 4.114 4.350 0.003 0.000 0.193 142 E C 2.300 179.067 176.600 0.278 0.000 0.994 142 E CA 2.237 58.825 56.400 0.312 0.000 0.800 142 E CB -0.487 29.344 29.700 0.218 0.000 0.752 142 E HN 0.032 nan 8.360 nan 0.000 0.447 143 T N -0.924 113.794 114.554 0.273 0.000 2.881 143 T HA -0.178 4.174 4.350 0.003 0.000 0.270 143 T C 1.652 176.513 174.700 0.268 0.000 1.068 143 T CA 1.274 63.478 62.100 0.174 0.000 1.131 143 T CB -0.373 68.501 68.868 0.011 0.000 0.871 143 T HN 0.244 nan 8.240 nan 0.000 0.479 144 F N 1.656 121.847 119.950 0.402 0.000 2.098 144 F HA 0.100 4.629 4.527 0.004 0.000 0.294 144 F C 2.499 178.459 175.800 0.267 0.000 1.107 144 F CA 1.774 60.014 58.000 0.401 0.000 1.234 144 F CB -0.923 38.398 39.000 0.535 0.000 1.002 144 F HN 0.079 nan 8.300 nan 0.000 0.472 145 T N 0.275 114.949 114.554 0.200 0.000 2.803 145 T HA -0.189 4.162 4.350 0.003 0.000 0.269 145 T C 1.436 176.134 174.700 -0.003 0.000 1.052 145 T CA 1.782 63.910 62.100 0.048 0.000 1.136 145 T CB -0.431 68.581 68.868 0.240 0.000 0.864 145 T HN 0.274 nan 8.240 nan 0.000 0.467 146 D N 0.479 120.904 120.400 0.043 0.000 2.117 146 D HA -0.033 4.609 4.640 0.003 0.000 0.198 146 D C 2.180 178.469 176.300 -0.018 0.000 0.982 146 D CA 0.952 54.964 54.000 0.020 0.000 0.828 146 D CB -0.189 40.629 40.800 0.030 0.000 0.967 146 D HN 0.206 nan 8.370 nan 0.000 0.464 147 K N 0.683 121.052 120.400 -0.052 0.000 2.009 147 K HA -0.116 4.206 4.320 0.003 0.000 0.210 147 K C 1.957 178.506 176.600 -0.087 0.000 1.049 147 K CA 1.047 57.290 56.287 -0.073 0.000 0.929 147 K CB -0.688 31.755 32.500 -0.094 0.000 0.714 147 K HN -0.048 nan 8.250 nan 0.000 0.440 148 V N 1.111 120.921 119.914 -0.174 0.000 2.282 148 V HA -0.298 3.824 4.120 0.003 0.000 0.249 148 V C 2.318 178.454 176.094 0.070 0.000 1.057 148 V CA 2.271 64.529 62.300 -0.069 0.000 1.032 148 V CB -0.444 31.312 31.823 -0.112 0.000 0.645 148 V HN 0.331 nan 8.190 nan 0.000 0.447 149 I N -0.448 120.162 120.570 0.065 0.000 2.202 149 I HA -0.229 3.943 4.170 0.003 0.000 0.242 149 I C 2.731 178.913 176.117 0.109 0.000 1.091 149 I CA 1.677 63.056 61.300 0.133 0.000 1.368 149 I CB -0.531 37.542 38.000 0.121 0.000 1.058 149 I HN 0.321 nan 8.210 nan 0.000 0.410 150 S N 1.219 116.951 115.700 0.054 0.000 2.369 150 S HA -0.232 4.240 4.470 0.003 0.000 0.225 150 S C 2.057 176.702 174.600 0.074 0.000 1.043 150 S CA 1.799 60.028 58.200 0.049 0.000 1.074 150 S CB -0.419 62.795 63.200 0.024 0.000 0.962 150 S HN 0.249 nan 8.310 nan 0.000 0.433 151 L N 1.283 122.526 121.223 0.033 0.000 2.081 151 L HA -0.117 4.225 4.340 0.003 0.000 0.212 151 L C 2.266 179.143 176.870 0.012 0.000 1.080 151 L CA 1.537 56.355 54.840 -0.037 0.000 0.754 151 L CB -0.587 41.385 42.059 -0.144 0.000 0.893 151 L HN 0.418 nan 8.230 nan 0.000 0.433 152 I N -0.681 119.937 120.570 0.079 0.000 2.315 152 I HA -0.275 3.896 4.170 0.003 0.000 0.248 152 I C 2.346 178.571 176.117 0.179 0.000 1.117 152 I CA 1.345 62.702 61.300 0.094 0.000 1.404 152 I CB -0.476 37.593 38.000 0.114 0.000 1.071 152 I HN 0.464 nan 8.210 nan 0.000 0.419 153 N N 0.476 119.310 118.700 0.224 0.000 2.409 153 N HA -0.149 4.593 4.740 0.003 0.000 0.179 153 N C 1.730 177.449 175.510 0.349 0.000 1.032 153 N CA 0.857 54.137 53.050 0.383 0.000 0.898 153 N CB 0.275 38.876 38.487 0.189 0.000 0.971 153 N HN 0.446 nan 8.380 nan 0.000 0.441 154 Q N -0.034 119.925 119.800 0.264 0.000 2.013 154 Q HA -0.053 4.289 4.340 0.003 0.000 0.195 154 Q C 0.991 177.168 176.000 0.295 0.000 0.974 154 Q CA 1.103 57.072 55.803 0.276 0.000 0.826 154 Q CB -0.416 28.557 28.738 0.392 0.000 0.895 154 Q HN 0.565 nan 8.270 nan 0.000 0.448 155 H N -0.340 118.763 119.070 0.054 0.000 2.539 155 H HA 0.216 4.774 4.556 0.003 0.000 0.267 155 H C 0.026 175.377 175.328 0.039 0.000 0.982 155 H CA 0.262 56.322 56.048 0.021 0.000 1.146 155 H CB 0.260 30.003 29.762 -0.031 0.000 1.382 155 H HN -0.120 nan 8.280 nan 0.000 0.577 156 R N 0.340 120.984 120.500 0.241 0.000 2.854 156 R HA 0.463 4.804 4.340 0.003 0.000 0.271 156 R C -0.563 175.957 176.300 0.366 0.000 0.994 156 R CA -0.695 55.549 56.100 0.240 0.000 0.945 156 R CB 2.223 32.631 30.300 0.179 0.000 1.194 156 R HN 0.311 nan 8.270 nan 0.000 0.476 157 E N -0.891 119.476 120.200 0.279 0.000 2.275 157 E HA 0.430 4.782 4.350 0.003 0.000 0.270 157 E C -0.321 176.460 176.600 0.301 0.000 0.882 157 E CA -0.210 56.325 56.400 0.225 0.000 0.758 157 E CB 1.411 31.164 29.700 0.089 0.000 1.195 157 E HN 0.708 nan 8.360 nan 0.000 0.419 158 G N 2.337 111.394 108.800 0.428 0.000 2.182 158 G HA2 -0.206 3.756 3.960 0.003 0.000 0.248 158 G HA3 -0.206 3.756 3.960 0.003 0.000 0.248 158 G C -0.182 175.061 174.900 0.572 0.000 1.042 158 G CA 0.201 45.662 45.100 0.602 0.000 0.775 158 G HN 0.406 nan 8.290 nan 0.000 0.501 159 V N 0.130 120.361 119.914 0.527 0.000 2.567 159 V HA 0.537 4.658 4.120 0.003 0.000 0.289 159 V C 0.954 177.105 176.094 0.096 0.000 1.049 159 V CA -0.737 61.658 62.300 0.159 0.000 0.969 159 V CB 1.898 33.625 31.823 -0.160 0.000 0.995 159 V HN 0.325 nan 8.190 nan 0.000 0.471 160 V N 4.736 124.621 119.914 -0.048 0.000 2.432 160 V HA 0.376 4.497 4.120 0.003 0.000 0.275 160 V C -0.486 175.513 176.094 -0.157 0.000 1.043 160 V CA -0.298 61.966 62.300 -0.061 0.000 0.925 160 V CB 0.696 32.505 31.823 -0.022 0.000 0.985 160 V HN 0.613 nan 8.190 nan 0.000 0.466 161 F N 5.082 124.934 119.950 -0.163 0.000 2.332 161 F HA 0.466 4.995 4.527 0.003 0.000 0.368 161 F C -0.059 175.617 175.800 -0.207 0.000 1.110 161 F CA -0.816 57.082 58.000 -0.169 0.000 1.087 161 F CB 1.332 40.238 39.000 -0.158 0.000 1.235 161 F HN 0.219 nan 8.300 nan 0.000 0.470 162 L N 5.648 126.773 121.223 -0.164 0.000 2.334 162 L HA 0.292 4.634 4.340 0.003 0.000 0.286 162 L C -0.378 176.136 176.870 -0.592 0.000 1.108 162 L CA -0.183 54.461 54.840 -0.327 0.000 0.875 162 L CB -0.140 41.627 42.059 -0.487 0.000 1.246 162 L HN 0.417 nan 8.230 nan 0.000 0.439 163 L N 3.617 124.657 121.223 -0.304 0.000 2.265 163 L HA 0.403 4.745 4.340 0.003 0.000 0.289 163 L C -0.804 176.028 176.870 -0.064 0.000 1.033 163 L CA -0.440 54.271 54.840 -0.215 0.000 0.814 163 L CB 0.929 42.968 42.059 -0.032 0.000 1.203 163 L HN 0.417 nan 8.230 nan 0.000 0.423 164 W N 2.505 123.811 121.300 0.010 0.000 2.632 164 W HA 0.659 5.321 4.660 0.002 0.000 0.328 164 W C 0.479 177.027 176.519 0.048 0.000 1.044 164 W CA -1.251 56.051 57.345 -0.071 0.000 1.225 164 W CB 1.664 30.956 29.460 -0.280 0.000 1.396 164 W HN 0.655 nan 8.180 nan 0.000 0.499 165 G N 1.127 110.090 108.800 0.272 0.000 3.153 165 G HA2 -0.205 3.757 3.960 0.003 0.000 0.686 165 G HA3 -0.205 3.757 3.960 0.003 0.000 0.686 165 G C 0.694 175.701 174.900 0.178 0.000 0.995 165 G CA -0.124 45.120 45.100 0.240 0.000 0.783 165 G HN 0.648 nan 8.290 nan 0.000 0.551 166 S N 0.720 116.497 115.700 0.129 0.000 2.441 166 S HA -0.257 4.215 4.470 0.003 0.000 0.242 166 S C 1.873 176.543 174.600 0.117 0.000 1.018 166 S CA 2.522 60.782 58.200 0.100 0.000 0.988 166 S CB -0.197 63.048 63.200 0.075 0.000 0.778 166 S HN 1.199 nan 8.310 nan 0.000 0.498 167 H N 0.377 119.476 119.070 0.048 0.000 2.343 167 H HA 0.279 4.837 4.556 0.003 0.000 0.303 167 H C 2.041 177.404 175.328 0.058 0.000 1.068 167 H CA 1.700 57.773 56.048 0.042 0.000 1.359 167 H CB -0.609 29.168 29.762 0.024 0.000 1.402 167 H HN 0.357 nan 8.280 nan 0.000 0.515 168 A N 0.854 123.705 122.820 0.052 0.000 1.843 168 A HA 0.014 4.336 4.320 0.003 0.000 0.213 168 A C 1.206 178.780 177.584 -0.016 0.000 1.202 168 A CA 0.681 52.711 52.037 -0.012 0.000 0.607 168 A CB -0.685 18.376 19.000 0.102 0.000 0.847 168 A HN 0.715 nan 8.150 nan 0.000 0.445 169 Q N -0.848 118.974 119.800 0.037 0.000 2.492 169 Q HA 0.413 4.754 4.340 0.003 0.000 0.238 169 Q C 0.093 176.094 176.000 0.002 0.000 1.045 169 Q CA 0.009 55.825 55.803 0.021 0.000 0.934 169 Q CB 0.541 29.317 28.738 0.063 0.000 1.276 169 Q HN 0.427 nan 8.270 nan 0.000 0.521 170 K N -0.318 120.074 120.400 -0.013 0.000 1.751 170 K HA -0.432 3.889 4.320 0.003 0.000 0.134 170 K C 1.545 178.122 176.600 -0.037 0.000 1.167 170 K CA 2.228 58.504 56.287 -0.018 0.000 0.330 170 K CB -2.076 30.427 32.500 0.005 0.000 0.663 170 K HN 0.823 nan 8.250 nan 0.000 0.817 171 K N -0.555 119.827 120.400 -0.030 0.000 2.152 171 K HA -0.291 4.031 4.320 0.003 0.000 0.206 171 K C 1.598 178.149 176.600 -0.081 0.000 0.754 171 K CA 3.082 59.337 56.287 -0.053 0.000 1.053 171 K CB -2.099 30.355 32.500 -0.075 0.000 0.869 171 K HN 0.953 nan 8.250 nan 0.000 0.660 172 G N -0.975 107.742 108.800 -0.138 0.000 3.939 172 G HA2 0.599 4.561 3.960 0.003 0.000 0.268 172 G HA3 0.599 4.561 3.960 0.003 0.000 0.268 172 G C 0.163 175.020 174.900 -0.071 0.000 1.172 172 G CA 0.952 45.988 45.100 -0.107 0.000 1.614 172 G HN 1.732 nan 8.290 nan 0.000 0.639 173 A N 1.348 124.127 122.820 -0.069 0.000 3.208 173 A HA 0.389 4.710 4.320 0.003 0.000 0.252 173 A C -0.642 176.869 177.584 -0.121 0.000 1.225 173 A CA -0.398 51.588 52.037 -0.086 0.000 0.980 173 A CB 0.030 18.991 19.000 -0.067 0.000 1.414 173 A HN 0.236 nan 8.150 nan 0.000 0.721 174 I N 2.267 122.770 120.570 -0.111 0.000 2.377 174 I HA 0.359 4.531 4.170 0.003 0.000 0.282 174 I C -0.431 175.600 176.117 -0.143 0.000 1.091 174 I CA -0.415 60.819 61.300 -0.110 0.000 1.207 174 I CB -0.064 37.896 38.000 -0.067 0.000 1.429 174 I HN 0.364 nan 8.210 nan 0.000 0.491 175 I N 3.550 123.982 120.570 -0.231 0.000 2.498 175 I HA 0.186 4.358 4.170 0.003 0.000 0.301 175 I C 0.753 176.780 176.117 -0.150 0.000 0.984 175 I CA -0.525 60.606 61.300 -0.281 0.000 1.204 175 I CB 0.962 38.528 38.000 -0.723 0.000 1.362 175 I HN 0.263 nan 8.210 nan 0.000 0.471 176 D N 4.678 125.041 120.400 -0.061 0.000 2.380 176 D HA 0.054 4.695 4.640 0.003 0.000 0.270 176 D C 1.030 177.299 176.300 -0.052 0.000 1.363 176 D CA 0.276 54.246 54.000 -0.050 0.000 1.057 176 D CB 0.470 41.240 40.800 -0.050 0.000 1.096 176 D HN 0.598 nan 8.370 nan 0.000 0.524 177 K N 2.878 123.244 120.400 -0.057 0.000 2.675 177 K HA -0.149 4.173 4.320 0.003 0.000 0.194 177 K C 1.574 178.179 176.600 0.008 0.000 1.029 177 K CA 1.263 57.526 56.287 -0.041 0.000 0.980 177 K CB -0.366 32.102 32.500 -0.054 0.000 0.803 177 K HN 0.539 nan 8.250 nan 0.000 0.493 178 Q N -1.663 118.139 119.800 0.004 0.000 2.581 178 Q HA 0.186 4.527 4.340 0.003 0.000 0.222 178 Q C 2.695 178.720 176.000 0.041 0.000 0.904 178 Q CA 1.168 56.991 55.803 0.034 0.000 0.923 178 Q CB 0.495 29.237 28.738 0.007 0.000 1.117 178 Q HN 0.531 nan 8.270 nan 0.000 0.618 179 R N -0.125 120.331 120.500 -0.073 0.000 2.148 179 R HA 0.059 4.401 4.340 0.003 0.000 0.223 179 R C 0.051 176.224 176.300 -0.211 0.000 1.088 179 R CA 1.556 57.541 56.100 -0.191 0.000 0.985 179 R CB -0.976 29.093 30.300 -0.385 0.000 0.880 179 R HN 0.438 nan 8.270 nan 0.000 0.451 180 H N -2.146 117.013 119.070 0.149 0.000 2.747 180 H HA 0.502 5.060 4.556 0.003 0.000 0.371 180 H C -1.341 174.000 175.328 0.021 0.000 1.161 180 H CA -1.144 54.998 56.048 0.157 0.000 1.167 180 H CB 1.667 31.537 29.762 0.180 0.000 1.732 180 H HN 0.411 nan 8.280 nan 0.000 0.544 181 H N 1.165 120.104 119.070 -0.219 0.000 2.620 181 H HA 0.350 4.908 4.556 0.003 0.000 0.313 181 H C -1.079 174.127 175.328 -0.203 0.000 1.075 181 H CA -0.430 55.283 56.048 -0.558 0.000 1.397 181 H CB 0.490 29.363 29.762 -1.481 0.000 1.446 181 H HN 0.253 nan 8.280 nan 0.000 0.493 182 V N 8.048 127.718 119.914 -0.407 0.000 2.340 182 V HA 0.185 4.307 4.120 0.003 0.000 0.277 182 V C -0.362 175.532 176.094 -0.333 0.000 1.017 182 V CA -0.626 61.519 62.300 -0.257 0.000 0.820 182 V CB 0.638 32.349 31.823 -0.187 0.000 1.028 182 V HN 0.604 nan 8.190 nan 0.000 0.436 183 L N 4.515 125.535 121.223 -0.339 0.000 2.312 183 L HA 0.579 4.920 4.340 0.003 0.000 0.281 183 L C 0.215 177.097 176.870 0.021 0.000 1.070 183 L CA -0.265 54.387 54.840 -0.313 0.000 0.805 183 L CB 1.118 42.785 42.059 -0.653 0.000 1.174 183 L HN 0.476 nan 8.230 nan 0.000 0.434 184 K N 2.061 122.536 120.400 0.125 0.000 2.295 184 K HA 0.955 5.277 4.320 0.003 0.000 0.239 184 K C -0.988 175.841 176.600 0.382 0.000 0.991 184 K CA -0.723 55.709 56.287 0.241 0.000 0.845 184 K CB 2.449 35.013 32.500 0.106 0.000 1.197 184 K HN 0.711 nan 8.250 nan 0.000 0.441 185 A N 1.267 124.282 122.820 0.326 0.000 2.522 185 A HA 0.437 4.759 4.320 0.003 0.000 0.294 185 A C -3.078 174.600 177.584 0.157 0.000 1.001 185 A CA -1.154 51.031 52.037 0.246 0.000 0.642 185 A CB 0.760 19.874 19.000 0.190 0.000 1.326 185 A HN 0.387 nan 8.150 nan 0.000 0.435 186 P HA 0.209 nan 4.420 nan 0.000 0.272 186 P C -0.537 176.572 177.300 -0.318 0.000 1.223 186 P CA 0.016 63.103 63.100 -0.022 0.000 0.784 186 P CB 0.266 31.970 31.700 0.008 0.000 0.923 187 H N 4.993 123.888 119.070 -0.292 0.000 2.928 187 H HA 0.002 4.560 4.556 0.003 0.000 0.338 187 H C -1.215 173.633 175.328 -0.800 0.000 1.047 187 H CA -1.004 54.814 56.048 -0.383 0.000 1.435 187 H CB 0.641 30.331 29.762 -0.121 0.000 1.428 187 H HN 0.301 nan 8.280 nan 0.000 0.590 188 P HA -0.110 nan 4.420 nan 0.000 0.236 188 P C 0.561 177.626 177.300 -0.391 0.000 1.172 188 P CA 0.276 62.643 63.100 -1.222 0.000 0.759 188 P CB 0.105 31.156 31.700 -1.081 0.000 0.843 189 S N 1.988 117.707 115.700 0.032 0.000 2.558 189 S HA 0.034 4.506 4.470 0.003 0.000 0.291 189 S C -0.818 173.797 174.600 0.024 0.000 1.306 189 S CA -0.992 57.283 58.200 0.125 0.000 1.056 189 S CB 0.158 63.444 63.200 0.144 0.000 0.836 189 S HN 0.070 nan 8.310 nan 0.000 0.504 190 P HA -0.129 nan 4.420 nan 0.000 0.218 190 P C 1.071 178.416 177.300 0.075 0.000 1.148 190 P CA 0.679 63.842 63.100 0.106 0.000 0.822 190 P CB -0.012 31.751 31.700 0.105 0.000 0.784 191 L N -1.135 120.109 121.223 0.035 0.000 2.747 191 L HA 0.184 4.525 4.340 0.003 0.000 0.248 191 L C 1.334 178.212 176.870 0.012 0.000 1.191 191 L CA 0.881 55.731 54.840 0.016 0.000 1.003 191 L CB -1.055 41.002 42.059 -0.003 0.000 1.235 191 L HN -0.073 nan 8.230 nan 0.000 0.426 192 S N -2.813 112.897 115.700 0.017 0.000 2.323 192 S HA 0.154 4.625 4.470 0.003 0.000 0.233 192 S C 1.751 176.323 174.600 -0.046 0.000 0.898 192 S CA 0.387 58.581 58.200 -0.009 0.000 1.321 192 S CB -0.687 62.495 63.200 -0.030 0.000 0.921 192 S HN 0.381 nan 8.310 nan 0.000 0.398 193 A N 2.150 124.888 122.820 -0.138 0.000 1.927 193 A HA -0.202 4.119 4.320 0.003 0.000 0.220 193 A C 1.845 179.226 177.584 -0.338 0.000 1.185 193 A CA 2.173 53.985 52.037 -0.375 0.000 0.639 193 A CB -1.304 17.267 19.000 -0.716 0.000 0.820 193 A HN 0.803 nan 8.150 nan 0.000 0.451 194 H N -1.443 117.577 119.070 -0.082 0.000 2.372 194 H HA -0.042 4.516 4.556 0.003 0.000 0.301 194 H C 2.298 177.656 175.328 0.051 0.000 1.065 194 H CA 1.351 57.449 56.048 0.082 0.000 1.364 194 H CB -0.057 29.778 29.762 0.122 0.000 1.406 194 H HN 0.549 nan 8.280 nan 0.000 0.521 195 R N 1.495 122.086 120.500 0.152 0.000 2.500 195 R HA 0.100 4.442 4.340 0.003 0.000 0.212 195 R C 1.258 177.596 176.300 0.063 0.000 1.330 195 R CA 0.823 56.977 56.100 0.090 0.000 1.262 195 R CB -1.618 28.720 30.300 0.063 0.000 0.998 195 R HN 0.585 nan 8.270 nan 0.000 0.484 196 G N -2.161 106.675 108.800 0.060 0.000 2.157 196 G HA2 -0.093 3.869 3.960 0.003 0.000 0.114 196 G HA3 -0.093 3.869 3.960 0.003 0.000 0.114 196 G C 0.173 175.108 174.900 0.058 0.000 1.041 196 G CA 0.276 45.405 45.100 0.049 0.000 0.714 196 G HN 0.806 nan 8.290 nan 0.000 0.492 197 F N -0.168 119.679 119.950 -0.171 0.000 2.532 197 F HA 0.485 5.014 4.527 0.003 0.000 0.276 197 F C 1.878 177.550 175.800 -0.213 0.000 0.911 197 F CA 0.119 57.954 58.000 -0.274 0.000 1.196 197 F CB -0.222 38.493 39.000 -0.475 0.000 1.087 197 F HN -0.045 nan 8.300 nan 0.000 0.775 198 F N 2.070 121.607 119.950 -0.688 0.000 2.304 198 F HA -0.071 4.458 4.527 0.003 0.000 0.301 198 F C 2.505 178.001 175.800 -0.506 0.000 1.052 198 F CA 1.322 58.862 58.000 -0.765 0.000 1.389 198 F CB -1.492 37.244 39.000 -0.440 0.000 1.081 198 F HN 0.231 nan 8.300 nan 0.000 0.538 199 G N -0.976 107.724 108.800 -0.166 0.000 2.464 199 G HA2 -0.119 3.842 3.960 0.003 0.000 0.217 199 G HA3 -0.119 3.842 3.960 0.003 0.000 0.217 199 G C 0.804 175.642 174.900 -0.104 0.000 1.138 199 G CA 0.477 45.517 45.100 -0.100 0.000 0.793 199 G HN 0.481 nan 8.290 nan 0.000 0.539 200 C N -0.543 118.666 119.300 -0.152 0.000 2.745 200 C HA 0.418 4.880 4.460 0.003 0.000 0.387 200 C C 0.753 175.731 174.990 -0.019 0.000 1.312 200 C CA -0.761 58.242 59.018 -0.025 0.000 2.204 200 C CB -0.131 27.650 27.740 0.067 0.000 2.686 200 C HN 0.376 nan 8.230 nan 0.000 0.705 201 N N -0.614 118.131 118.700 0.075 0.000 2.497 201 N HA 0.202 4.944 4.740 0.003 0.000 0.284 201 N C 1.002 176.546 175.510 0.057 0.000 1.459 201 N CA -0.340 52.740 53.050 0.051 0.000 0.899 201 N CB -0.162 38.349 38.487 0.040 0.000 1.316 201 N HN 0.697 nan 8.380 nan 0.000 0.500 202 H N -0.008 118.961 119.070 -0.167 0.000 2.362 202 H HA -0.208 4.350 4.556 0.003 0.000 0.294 202 H C 0.906 176.016 175.328 -0.363 0.000 1.113 202 H CA 1.680 57.574 56.048 -0.258 0.000 1.253 202 H CB 0.035 29.622 29.762 -0.292 0.000 1.363 202 H HN 0.365 nan 8.280 nan 0.000 0.494 203 F N -0.367 119.518 119.950 -0.109 0.000 2.146 203 F HA -0.142 4.387 4.527 0.003 0.000 0.298 203 F C 2.678 178.460 175.800 -0.029 0.000 1.096 203 F CA 0.671 58.395 58.000 -0.460 0.000 1.275 203 F CB -0.823 37.514 39.000 -1.105 0.000 1.008 203 F HN -0.055 nan 8.300 nan 0.000 0.480 204 V N -0.075 119.931 119.914 0.155 0.000 2.323 204 V HA -0.208 3.913 4.120 0.003 0.000 0.244 204 V C 2.272 178.466 176.094 0.167 0.000 1.041 204 V CA 1.491 63.895 62.300 0.175 0.000 1.025 204 V CB -0.362 31.534 31.823 0.121 0.000 0.656 204 V HN 0.175 nan 8.190 nan 0.000 0.451 205 L N 0.685 121.979 121.223 0.118 0.000 2.042 205 L HA -0.093 4.249 4.340 0.003 0.000 0.210 205 L C 2.719 179.695 176.870 0.176 0.000 1.076 205 L CA 2.442 57.356 54.840 0.124 0.000 0.749 205 L CB -1.488 40.607 42.059 0.059 0.000 0.893 205 L HN 0.379 nan 8.230 nan 0.000 0.432 206 A N -0.826 122.101 122.820 0.180 0.000 1.940 206 A HA -0.230 4.092 4.320 0.003 0.000 0.219 206 A C 2.171 179.918 177.584 0.272 0.000 1.176 206 A CA 1.992 54.170 52.037 0.234 0.000 0.631 206 A CB -0.553 18.633 19.000 0.311 0.000 0.814 206 A HN 0.493 nan 8.150 nan 0.000 0.446 207 N N -0.874 118.000 118.700 0.289 0.000 2.333 207 N HA -0.073 4.669 4.740 0.003 0.000 0.178 207 N C 1.855 177.461 175.510 0.160 0.000 1.018 207 N CA 0.892 54.068 53.050 0.210 0.000 0.882 207 N CB -0.345 38.281 38.487 0.231 0.000 0.984 207 N HN 0.634 nan 8.380 nan 0.000 0.434 208 Q N -0.972 118.931 119.800 0.172 0.000 2.061 208 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 208 Q C 1.594 177.671 176.000 0.127 0.000 0.984 208 Q CA 1.426 57.308 55.803 0.132 0.000 0.846 208 Q CB -0.110 28.713 28.738 0.141 0.000 0.902 208 Q HN 0.376 nan 8.270 nan 0.000 0.421 209 W N 0.590 121.857 121.300 -0.055 0.000 2.381 209 W HA -0.200 4.462 4.660 0.003 0.000 0.323 209 W C 2.051 178.527 176.519 -0.073 0.000 1.194 209 W CA 0.767 58.035 57.345 -0.129 0.000 1.296 209 W CB -0.705 28.613 29.460 -0.236 0.000 1.175 209 W HN 0.125 nan 8.180 nan 0.000 0.465 210 L N 0.663 122.039 121.223 0.256 0.000 2.085 210 L HA -0.323 4.019 4.340 0.003 0.000 0.218 210 L C 2.450 179.327 176.870 0.010 0.000 1.080 210 L CA 3.011 57.926 54.840 0.125 0.000 0.776 210 L CB -1.949 40.175 42.059 0.108 0.000 0.891 210 L HN 0.353 nan 8.230 nan 0.000 0.437 211 E N -0.830 119.377 120.200 0.013 0.000 2.072 211 E HA -0.244 4.108 4.350 0.003 0.000 0.191 211 E C 1.934 178.491 176.600 -0.072 0.000 0.985 211 E CA 1.157 57.545 56.400 -0.021 0.000 0.801 211 E CB -0.680 29.023 29.700 0.004 0.000 0.750 211 E HN 0.637 nan 8.360 nan 0.000 0.452 212 Q N -0.703 119.024 119.800 -0.121 0.000 2.439 212 Q HA -0.115 4.227 4.340 0.003 0.000 0.211 212 Q C 1.952 177.819 176.000 -0.221 0.000 0.978 212 Q CA 1.281 56.974 55.803 -0.184 0.000 0.897 212 Q CB -0.036 28.538 28.738 -0.274 0.000 0.956 212 Q HN 0.576 nan 8.270 nan 0.000 0.483 213 R N -1.567 118.800 120.500 -0.221 0.000 2.393 213 R HA 0.232 4.574 4.340 0.003 0.000 0.244 213 R C 1.183 177.416 176.300 -0.113 0.000 0.920 213 R CA 0.500 56.481 56.100 -0.198 0.000 1.076 213 R CB 0.603 30.768 30.300 -0.225 0.000 1.119 213 R HN 0.192 nan 8.270 nan 0.000 0.524 214 G N 1.321 110.068 108.800 -0.089 0.000 2.253 214 G HA2 -0.336 3.626 3.960 0.003 0.000 0.251 214 G HA3 -0.336 3.626 3.960 0.003 0.000 0.251 214 G C 0.028 174.902 174.900 -0.044 0.000 0.998 214 G CA 0.046 45.111 45.100 -0.059 0.000 0.621 214 G HN 0.429 nan 8.290 nan 0.000 0.524 215 E N 1.124 121.297 120.200 -0.044 0.000 2.437 215 E HA 0.300 4.652 4.350 0.003 0.000 0.263 215 E C 0.572 177.157 176.600 -0.026 0.000 1.030 215 E CA 0.687 57.071 56.400 -0.027 0.000 0.934 215 E CB 0.478 30.170 29.700 -0.012 0.000 0.943 215 E HN 0.155 nan 8.360 nan 0.000 0.444 216 T N 4.000 118.537 114.554 -0.028 0.000 2.834 216 T HA 0.126 4.478 4.350 0.003 0.000 0.298 216 T C -1.953 172.718 174.700 -0.048 0.000 0.966 216 T CA -1.653 60.426 62.100 -0.035 0.000 1.141 216 T CB 0.489 69.335 68.868 -0.035 0.000 0.905 216 T HN 0.256 nan 8.240 nan 0.000 0.535 217 P HA 0.279 nan 4.420 nan 0.000 0.275 217 P C -0.422 176.783 177.300 -0.159 0.000 1.270 217 P CA -0.340 62.717 63.100 -0.072 0.000 0.791 217 P CB 0.734 32.413 31.700 -0.035 0.000 1.089 218 I N -0.162 120.241 120.570 -0.278 0.000 2.460 218 I HA 0.227 4.399 4.170 0.003 0.000 0.298 218 I C 0.292 176.052 176.117 -0.594 0.000 0.989 218 I CA -0.556 60.429 61.300 -0.525 0.000 1.173 218 I CB 1.371 38.831 38.000 -0.901 0.000 1.338 218 I HN 0.213 nan 8.210 nan 0.000 0.456 219 D N 4.803 124.907 120.400 -0.494 0.000 2.396 219 D HA 0.176 4.818 4.640 0.003 0.000 0.225 219 D C 0.068 176.102 176.300 -0.444 0.000 1.121 219 D CA -0.302 53.496 54.000 -0.336 0.000 0.853 219 D CB 0.537 41.243 40.800 -0.157 0.000 1.043 219 D HN 0.323 nan 8.370 nan 0.000 0.500 220 W N 2.936 123.985 121.300 -0.420 0.000 3.204 220 W HA 0.132 4.793 4.660 0.003 0.000 0.249 220 W C 0.869 177.122 176.519 -0.443 0.000 1.322 220 W CA -0.708 56.223 57.345 -0.691 0.000 1.593 220 W CB -0.168 28.813 29.460 -0.797 0.000 1.122 220 W HN 0.296 nan 8.180 nan 0.000 0.710 221 M N 2.040 121.534 119.600 -0.177 0.000 2.105 221 M HA 0.312 4.794 4.480 0.003 0.000 0.350 221 M C -2.113 174.282 176.300 0.159 0.000 1.308 221 M CA -2.135 53.081 55.300 -0.141 0.000 1.108 221 M CB 0.491 33.077 32.600 -0.023 0.000 1.622 221 M HN -0.322 nan 8.290 nan 0.000 0.468 222 P HA 0.231 nan 4.420 nan 0.000 0.282 222 P C -1.173 176.241 177.300 0.190 0.000 1.273 222 P CA -0.475 62.730 63.100 0.175 0.000 0.809 222 P CB 0.479 32.199 31.700 0.033 0.000 1.246 223 V N -2.373 117.696 119.914 0.259 0.000 3.143 223 V HA 0.167 4.289 4.120 0.003 0.000 0.264 223 V C -1.744 174.462 176.094 0.186 0.000 1.874 223 V CA -0.671 61.756 62.300 0.211 0.000 0.968 223 V CB 1.625 33.525 31.823 0.129 0.000 1.351 223 V HN 0.169 nan 8.190 nan 0.000 0.459 224 L N 2.982 124.250 121.223 0.075 0.000 2.334 224 L HA 0.781 5.123 4.340 0.003 0.000 0.276 224 L C -1.777 175.109 176.870 0.027 0.000 1.014 224 L CA -1.330 53.509 54.840 -0.001 0.000 0.815 224 L CB 0.850 42.828 42.059 -0.135 0.000 1.268 224 L HN 0.630 nan 8.230 nan 0.000 0.428 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.122 63.100 0.036 0.000 0.800 225 P CB 0.000 31.715 31.700 0.025 0.000 0.726