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 1l8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAAT GVHEALEMRD DATA SEQUENCE GDKSKWMGKG VLHAVKNVND VIAPAFVKAN IDVKDQKAVD DFLISLDGTA DATA SEQUENCE NKSKLGANAI LGVSLAASRA AAAEKNVPLY KHLADLSKSK TSPYVLPVPF DATA SEQUENCE LNVLNGGSHA GGALALQEFM IAPTGAKTFA EALRIGSEVY HNLKSLTKKR DATA SEQUENCE YGASAGNVGD EGGVAPNIQT AEEALDLIVD AIKAAGHDGK VKIGLDCASS DATA SEQUENCE EFFKDGKYDL DFKNPNSDKS KWLTGPQLAD LYHSLMKRYP IVSIEDPFAE DATA SEQUENCE DDWEAWSHFF KTAGIQIVAD DLTVTNPKRI ATAIEKKAAD ALLLKVNQIG DATA SEQUENCE TLSESIKAAQ DSFAAGWGVM VSHRSGETED TFIADLVVGL RTGQIKTGAP DATA SEQUENCE ARSERLAKLN QLLRIEEELG DNAVFAGENF HHGDKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 V N 3.308 123.267 119.914 0.074 0.000 2.387 2 V HA 0.288 4.432 4.120 0.039 0.000 0.260 2 V C 1.519 177.674 176.094 0.102 0.000 1.054 2 V CA 0.914 63.288 62.300 0.123 0.000 0.967 2 V CB 0.448 32.412 31.823 0.236 0.000 1.036 2 V HN 1.279 nan 8.190 nan 0.000 0.481 3 S N 3.411 119.163 115.700 0.086 0.000 2.486 3 S HA 0.179 4.672 4.470 0.039 0.000 0.220 3 S C 0.528 175.171 174.600 0.072 0.000 1.011 3 S CA -0.004 58.236 58.200 0.066 0.000 0.921 3 S CB 0.249 63.478 63.200 0.049 0.000 0.785 3 S HN 0.679 nan 8.310 nan 0.000 0.517 4 K N 0.055 120.506 120.400 0.084 0.000 2.557 4 K HA 0.560 4.903 4.320 0.039 0.000 0.261 4 K C -2.336 174.313 176.600 0.081 0.000 0.932 4 K CA -0.647 55.689 56.287 0.081 0.000 0.829 4 K CB 2.325 34.860 32.500 0.058 0.000 1.358 4 K HN 0.013 nan 8.250 nan 0.000 0.430 5 V N 4.115 124.079 119.914 0.083 0.000 2.482 5 V HA 0.449 4.592 4.120 0.039 0.000 0.295 5 V C -1.535 174.631 176.094 0.120 0.000 1.026 5 V CA -0.740 61.583 62.300 0.037 0.000 0.856 5 V CB 1.291 33.075 31.823 -0.065 0.000 1.001 5 V HN 0.746 nan 8.190 nan 0.000 0.424 6 Y N 3.649 123.931 120.300 -0.030 0.000 2.492 6 Y HA 0.832 5.404 4.550 0.036 0.000 0.346 6 Y C -0.272 175.611 175.900 -0.029 0.000 0.997 6 Y CA -0.555 57.534 58.100 -0.019 0.000 1.025 6 Y CB 2.079 40.534 38.460 -0.008 0.000 1.263 6 Y HN 0.760 nan 8.280 nan 0.000 0.454 7 A N 6.024 128.413 122.820 -0.718 0.000 2.401 7 A HA 0.958 5.301 4.320 0.039 0.000 0.310 7 A C -1.316 175.816 177.584 -0.753 0.000 1.075 7 A CA -0.936 50.784 52.037 -0.529 0.000 0.746 7 A CB 1.587 20.402 19.000 -0.307 0.000 1.277 7 A HN 0.905 nan 8.150 nan 0.000 0.425 8 R N 0.020 120.297 120.500 -0.373 0.000 2.764 8 R HA 0.757 5.120 4.340 0.039 0.000 0.270 8 R C -1.149 175.048 176.300 -0.173 0.000 1.014 8 R CA -0.591 55.370 56.100 -0.230 0.000 0.904 8 R CB 1.303 31.589 30.300 -0.023 0.000 1.236 8 R HN 0.438 nan 8.270 nan 0.000 0.466 9 S N 0.523 116.124 115.700 -0.164 0.000 2.525 9 S HA 0.539 5.033 4.470 0.039 0.000 0.278 9 S C -0.029 174.442 174.600 -0.215 0.000 1.234 9 S CA -0.528 57.514 58.200 -0.265 0.000 1.058 9 S CB 1.366 64.335 63.200 -0.386 0.000 0.983 9 S HN 0.501 nan 8.310 nan 0.000 0.495 10 V N 0.678 120.425 119.914 -0.278 0.000 3.156 10 V HA 0.703 4.846 4.120 0.039 0.000 0.310 10 V C -1.887 173.995 176.094 -0.354 0.000 1.234 10 V CA -1.125 61.079 62.300 -0.160 0.000 1.065 10 V CB 0.904 32.709 31.823 -0.031 0.000 1.088 10 V HN 0.709 nan 8.190 nan 0.000 0.451 11 Y N 1.144 121.415 120.300 -0.048 0.000 2.387 11 Y HA 0.652 5.221 4.550 0.030 0.000 0.336 11 Y C 0.261 176.142 175.900 -0.031 0.000 1.067 11 Y CA -0.461 57.612 58.100 -0.045 0.000 1.114 11 Y CB 1.272 39.733 38.460 0.000 0.000 1.208 11 Y HN 0.981 nan 8.280 nan 0.000 0.458 12 D N -1.108 119.336 120.400 0.073 0.000 2.466 12 D HA 0.122 4.785 4.640 0.039 0.000 0.262 12 D C 0.986 177.333 176.300 0.079 0.000 1.177 12 D CA -0.404 53.624 54.000 0.047 0.000 1.035 12 D CB 0.472 41.270 40.800 -0.003 0.000 1.105 12 D HN 0.413 nan 8.370 nan 0.000 0.551 13 S N -0.995 114.736 115.700 0.052 0.000 2.465 13 S HA -0.171 4.323 4.470 0.039 0.000 0.241 13 S C 1.461 176.093 174.600 0.053 0.000 1.000 13 S CA 0.555 58.786 58.200 0.051 0.000 0.964 13 S CB -0.427 62.795 63.200 0.036 0.000 0.763 13 S HN 0.502 nan 8.310 nan 0.000 0.512 14 R N 0.439 120.973 120.500 0.057 0.000 2.334 14 R HA 0.262 4.625 4.340 0.039 0.000 0.216 14 R C 1.282 177.637 176.300 0.091 0.000 0.905 14 R CA 0.423 56.560 56.100 0.063 0.000 1.064 14 R CB 0.125 30.457 30.300 0.053 0.000 1.046 14 R HN 0.575 nan 8.270 nan 0.000 0.508 15 G N 1.270 110.149 108.800 0.131 0.000 2.132 15 G HA2 -0.268 3.715 3.960 0.039 0.000 0.234 15 G HA3 -0.268 3.715 3.960 0.039 0.000 0.234 15 G C -0.452 174.628 174.900 0.301 0.000 0.989 15 G CA -0.136 45.092 45.100 0.213 0.000 0.676 15 G HN 0.389 nan 8.290 nan 0.000 0.522 16 N N 0.956 119.753 118.700 0.162 0.000 2.405 16 N HA 0.587 5.350 4.740 0.039 0.000 0.299 16 N C -2.830 172.565 175.510 -0.192 0.000 1.075 16 N CA -1.866 51.200 53.050 0.027 0.000 0.884 16 N CB 2.052 40.532 38.487 -0.011 0.000 1.194 16 N HN 0.006 nan 8.380 nan 0.000 0.491 17 P HA 0.122 nan 4.420 nan 0.000 0.272 17 P C -0.618 176.396 177.300 -0.477 0.000 1.223 17 P CA -0.038 62.582 63.100 -0.799 0.000 0.784 17 P CB 1.109 32.058 31.700 -1.253 0.000 0.923 18 T N 0.519 114.825 114.554 -0.414 0.000 2.787 18 T HA 0.426 4.799 4.350 0.039 0.000 0.297 18 T C -1.290 173.260 174.700 -0.250 0.000 1.221 18 T CA -0.612 61.327 62.100 -0.269 0.000 1.006 18 T CB 0.750 69.516 68.868 -0.171 0.000 1.328 18 T HN -0.034 nan 8.240 nan 0.000 0.509 19 V N 2.659 122.461 119.914 -0.187 0.000 2.465 19 V HA 0.551 4.695 4.120 0.039 0.000 0.279 19 V C 0.159 176.177 176.094 -0.127 0.000 1.045 19 V CA -0.422 61.778 62.300 -0.166 0.000 0.938 19 V CB 1.165 32.900 31.823 -0.147 0.000 0.986 19 V HN 0.848 nan 8.190 nan 0.000 0.467 20 E N 3.834 123.962 120.200 -0.120 0.000 2.210 20 E HA 0.668 5.041 4.350 0.039 0.000 0.266 20 E C -1.809 174.744 176.600 -0.077 0.000 0.883 20 E CA -0.516 55.839 56.400 -0.074 0.000 0.761 20 E CB 2.203 31.877 29.700 -0.042 0.000 1.156 20 E HN 0.453 nan 8.360 nan 0.000 0.412 21 V N 3.813 123.696 119.914 -0.052 0.000 2.628 21 V HA 0.401 4.544 4.120 0.039 0.000 0.306 21 V C -0.668 175.437 176.094 0.017 0.000 1.045 21 V CA -0.702 61.572 62.300 -0.044 0.000 0.905 21 V CB 1.932 33.709 31.823 -0.075 0.000 0.997 21 V HN 0.747 nan 8.190 nan 0.000 0.436 22 E N 3.449 123.685 120.200 0.060 0.000 2.224 22 E HA 0.556 4.929 4.350 0.039 0.000 0.265 22 E C -1.670 174.982 176.600 0.087 0.000 0.878 22 E CA -0.809 55.646 56.400 0.091 0.000 0.759 22 E CB 2.642 32.414 29.700 0.120 0.000 1.164 22 E HN 0.301 nan 8.360 nan 0.000 0.414 23 L N 2.152 123.441 121.223 0.110 0.000 2.322 23 L HA 0.374 4.738 4.340 0.039 0.000 0.281 23 L C -0.434 176.553 176.870 0.196 0.000 1.014 23 L CA -0.167 54.739 54.840 0.110 0.000 0.815 23 L CB 2.055 44.160 42.059 0.077 0.000 1.247 23 L HN 0.455 nan 8.230 nan 0.000 0.421 24 T N 2.159 116.798 114.554 0.142 0.000 2.794 24 T HA 0.748 5.121 4.350 0.039 0.000 0.280 24 T C 0.048 174.843 174.700 0.159 0.000 0.987 24 T CA -0.507 61.675 62.100 0.137 0.000 0.993 24 T CB 1.361 70.266 68.868 0.062 0.000 0.939 24 T HN 0.757 nan 8.240 nan 0.000 0.449 25 T N -1.033 113.645 114.554 0.206 0.000 2.669 25 T HA 0.397 4.770 4.350 0.039 0.000 0.283 25 T C 1.062 175.844 174.700 0.138 0.000 1.019 25 T CA -0.787 61.411 62.100 0.164 0.000 1.039 25 T CB 1.369 70.340 68.868 0.171 0.000 1.374 25 T HN 0.420 nan 8.240 nan 0.000 0.523 26 E N 0.438 120.699 120.200 0.101 0.000 2.338 26 E HA -0.088 4.286 4.350 0.039 0.000 0.197 26 E C 1.001 177.659 176.600 0.096 0.000 1.007 26 E CA 0.816 57.260 56.400 0.073 0.000 0.849 26 E CB -0.198 29.530 29.700 0.047 0.000 0.774 26 E HN 0.519 nan 8.360 nan 0.000 0.506 27 K N 0.774 121.279 120.400 0.176 0.000 2.426 27 K HA 0.228 4.571 4.320 0.039 0.000 0.193 27 K C 1.072 177.783 176.600 0.185 0.000 1.028 27 K CA 0.727 57.152 56.287 0.231 0.000 1.047 27 K CB 0.824 33.530 32.500 0.343 0.000 0.821 27 K HN 0.327 nan 8.250 nan 0.000 0.513 28 G N -0.064 108.794 108.800 0.096 0.000 2.265 28 G HA2 -0.124 3.860 3.960 0.039 0.000 0.246 28 G HA3 -0.124 3.860 3.960 0.039 0.000 0.246 28 G C -1.533 173.159 174.900 -0.347 0.000 1.299 28 G CA -0.661 44.328 45.100 -0.186 0.000 1.117 28 G HN -0.123 nan 8.290 nan 0.000 0.485 29 V N 0.795 120.363 119.914 -0.577 0.000 2.417 29 V HA 0.702 4.845 4.120 0.039 0.000 0.291 29 V C -0.784 174.874 176.094 -0.728 0.000 1.024 29 V CA -0.366 61.676 62.300 -0.430 0.000 0.861 29 V CB 0.955 32.655 31.823 -0.205 0.000 0.985 29 V HN 0.575 nan 8.190 nan 0.000 0.436 30 F N 3.982 123.943 119.950 0.018 0.000 2.449 30 F HA 0.647 5.196 4.527 0.037 0.000 0.342 30 F C 0.285 176.099 175.800 0.024 0.000 1.127 30 F CA -0.577 57.437 58.000 0.024 0.000 0.975 30 F CB 1.483 40.498 39.000 0.024 0.000 1.146 30 F HN 0.349 nan 8.300 nan 0.000 0.444 31 R N 1.841 122.424 120.500 0.137 0.000 2.589 31 R HA 0.802 5.165 4.340 0.039 0.000 0.293 31 R C -1.183 175.174 176.300 0.096 0.000 0.963 31 R CA -0.303 55.851 56.100 0.091 0.000 0.905 31 R CB 1.578 31.910 30.300 0.053 0.000 1.144 31 R HN 0.740 nan 8.270 nan 0.000 0.459 32 S N 3.819 119.550 115.700 0.052 0.000 2.549 32 S HA 0.578 5.071 4.470 0.039 0.000 0.280 32 S C -0.920 173.674 174.600 -0.009 0.000 1.109 32 S CA -0.682 57.533 58.200 0.025 0.000 0.905 32 S CB 1.517 64.702 63.200 -0.025 0.000 1.081 32 S HN 0.524 nan 8.310 nan 0.000 0.477 33 I N 1.533 122.096 120.570 -0.012 0.000 2.545 33 I HA 0.455 4.648 4.170 0.039 0.000 0.292 33 I C -0.774 175.315 176.117 -0.046 0.000 1.040 33 I CA -1.178 60.105 61.300 -0.029 0.000 1.068 33 I CB 1.914 39.910 38.000 -0.006 0.000 1.251 33 I HN 0.236 nan 8.210 nan 0.000 0.424 34 V N 7.109 126.983 119.914 -0.068 0.000 2.461 34 V HA 0.249 4.392 4.120 0.039 0.000 0.275 34 V C -1.730 174.330 176.094 -0.057 0.000 1.047 34 V CA -1.149 61.108 62.300 -0.072 0.000 0.955 34 V CB 0.811 32.581 31.823 -0.088 0.000 0.988 34 V HN 0.618 nan 8.190 nan 0.000 0.471 35 P HA 0.295 nan 4.420 nan 0.000 0.279 35 P C -0.679 176.595 177.300 -0.043 0.000 1.282 35 P CA -0.450 62.633 63.100 -0.027 0.000 0.788 35 P CB 1.337 33.036 31.700 -0.002 0.000 1.139 36 S N -1.131 114.544 115.700 -0.042 0.000 2.649 36 S HA 0.591 5.084 4.470 0.039 0.000 0.274 36 S C -0.227 174.349 174.600 -0.040 0.000 1.176 36 S CA -0.604 57.569 58.200 -0.045 0.000 0.988 36 S CB 0.322 63.489 63.200 -0.055 0.000 1.071 36 S HN 0.652 nan 8.310 nan 0.000 0.478 37 G N 2.172 110.951 108.800 -0.034 0.000 2.535 37 G HA2 0.771 4.755 3.960 0.039 0.000 0.303 37 G HA3 0.771 4.755 3.960 0.039 0.000 0.303 37 G C -0.355 174.538 174.900 -0.012 0.000 1.237 37 G CA -0.261 44.824 45.100 -0.026 0.000 0.986 37 G HN 1.144 nan 8.290 nan 0.000 0.494 38 A N -1.556 121.267 122.820 0.005 0.000 2.401 38 A HA 0.786 5.129 4.320 0.039 0.000 0.310 38 A C 0.731 178.309 177.584 -0.010 0.000 1.075 38 A CA 0.329 52.369 52.037 0.005 0.000 0.746 38 A CB 1.119 20.138 19.000 0.032 0.000 1.277 38 A HN 2.621 nan 8.150 nan 0.000 0.425 39 A N 1.120 123.926 122.820 -0.023 0.000 2.640 39 A HA -0.036 4.308 4.320 0.039 0.000 0.300 39 A C 0.815 178.377 177.584 -0.036 0.000 1.499 39 A CA 1.232 53.248 52.037 -0.034 0.000 0.759 39 A CB -2.502 16.472 19.000 -0.044 0.000 1.048 39 A HN 2.511 nan 8.150 nan 0.000 0.450 40 T N -1.439 113.096 114.554 -0.032 0.000 2.906 40 T HA 0.462 4.835 4.350 0.039 0.000 0.320 40 T C 0.988 175.659 174.700 -0.048 0.000 1.088 40 T CA 0.022 62.102 62.100 -0.033 0.000 1.120 40 T CB 1.112 69.963 68.868 -0.029 0.000 1.000 40 T HN 1.956 nan 8.240 nan 0.000 0.550 41 G N 0.668 109.443 108.800 -0.042 0.000 2.353 41 G HA2 0.221 4.204 3.960 0.039 0.000 0.239 41 G HA3 0.221 4.204 3.960 0.039 0.000 0.239 41 G C 1.084 175.923 174.900 -0.101 0.000 1.295 41 G CA -0.205 44.859 45.100 -0.060 0.000 0.884 41 G HN 0.978 nan 8.290 nan 0.000 0.537 42 V N 2.479 122.270 119.914 -0.204 0.000 2.568 42 V HA -0.157 3.987 4.120 0.039 0.000 0.253 42 V C 1.891 177.804 176.094 -0.302 0.000 1.072 42 V CA 1.895 64.021 62.300 -0.290 0.000 1.084 42 V CB -0.557 31.015 31.823 -0.420 0.000 0.676 42 V HN 0.795 nan 8.190 nan 0.000 0.469 43 H N -0.165 118.896 119.070 -0.015 0.000 2.539 43 H HA 0.291 4.870 4.556 0.039 0.000 0.269 43 H C 0.918 176.238 175.328 -0.013 0.000 0.980 43 H CA -0.126 55.917 56.048 -0.009 0.000 1.152 43 H CB 0.052 29.812 29.762 -0.003 0.000 1.407 43 H HN 0.604 nan 8.280 nan 0.000 0.564 44 E N 0.931 121.163 120.200 0.053 0.000 2.418 44 E HA 0.294 4.667 4.350 0.039 0.000 0.261 44 E C 0.331 176.941 176.600 0.017 0.000 1.070 44 E CA -0.321 56.096 56.400 0.028 0.000 0.931 44 E CB 1.032 30.733 29.700 0.002 0.000 0.954 44 E HN 0.257 nan 8.360 nan 0.000 0.439 45 A N 2.104 124.929 122.820 0.008 0.000 2.448 45 A HA 0.057 4.401 4.320 0.039 0.000 0.239 45 A C -0.216 177.362 177.584 -0.010 0.000 1.080 45 A CA -0.391 51.645 52.037 -0.001 0.000 0.779 45 A CB 0.189 19.184 19.000 -0.010 0.000 1.026 45 A HN 0.471 nan 8.150 nan 0.000 0.499 46 L N 0.943 122.159 121.223 -0.012 0.000 2.477 46 L HA 0.180 4.543 4.340 0.039 0.000 0.272 46 L C 0.566 177.421 176.870 -0.025 0.000 1.157 46 L CA 0.603 55.433 54.840 -0.017 0.000 0.889 46 L CB 0.142 42.194 42.059 -0.013 0.000 1.158 46 L HN 0.740 nan 8.230 nan 0.000 0.473 47 E N 6.308 126.490 120.200 -0.030 0.000 2.014 47 E HA 0.160 4.533 4.350 0.039 0.000 0.275 47 E C -0.572 176.004 176.600 -0.040 0.000 0.997 47 E CA -0.490 55.885 56.400 -0.042 0.000 0.804 47 E CB 0.720 30.392 29.700 -0.046 0.000 1.090 47 E HN 0.750 nan 8.360 nan 0.000 0.401 48 M N 5.096 124.673 119.600 -0.039 0.000 2.188 48 M HA 0.199 4.702 4.480 0.039 0.000 0.354 48 M C -0.732 175.531 176.300 -0.061 0.000 1.342 48 M CA -0.036 55.249 55.300 -0.026 0.000 1.117 48 M CB 0.288 32.889 32.600 0.002 0.000 1.670 48 M HN 0.311 nan 8.290 nan 0.000 0.466 49 R N 3.271 123.733 120.500 -0.064 0.000 2.711 49 R HA 0.254 4.617 4.340 0.039 0.000 0.284 49 R C -0.001 176.194 176.300 -0.176 0.000 0.968 49 R CA -0.656 55.374 56.100 -0.116 0.000 0.924 49 R CB 1.310 31.563 30.300 -0.078 0.000 1.162 49 R HN 0.709 nan 8.270 nan 0.000 0.465 50 D N 0.840 121.054 120.400 -0.310 0.000 2.144 50 D HA -0.045 4.618 4.640 0.039 0.000 0.199 50 D C 1.030 177.225 176.300 -0.174 0.000 0.984 50 D CA 1.773 55.457 54.000 -0.527 0.000 0.834 50 D CB 0.083 40.623 40.800 -0.435 0.000 0.955 50 D HN 0.915 nan 8.370 nan 0.000 0.465 51 G N 1.190 109.951 108.800 -0.065 0.000 2.160 51 G HA2 -0.262 3.722 3.960 0.039 0.000 0.251 51 G HA3 -0.262 3.722 3.960 0.039 0.000 0.251 51 G C -0.190 174.725 174.900 0.025 0.000 1.008 51 G CA 0.336 45.436 45.100 0.000 0.000 0.724 51 G HN 0.359 nan 8.290 nan 0.000 0.514 52 D N -0.146 120.272 120.400 0.030 0.000 2.428 52 D HA 0.448 5.112 4.640 0.039 0.000 0.221 52 D C 1.379 177.706 176.300 0.044 0.000 1.123 52 D CA -0.713 53.314 54.000 0.046 0.000 0.869 52 D CB 0.949 41.786 40.800 0.061 0.000 1.032 52 D HN 0.056 nan 8.370 nan 0.000 0.506 53 K N 1.458 121.876 120.400 0.031 0.000 2.281 53 K HA -0.118 4.226 4.320 0.039 0.000 0.203 53 K C 1.555 178.161 176.600 0.010 0.000 1.046 53 K CA 1.215 57.517 56.287 0.025 0.000 0.938 53 K CB -0.024 32.487 32.500 0.018 0.000 0.737 53 K HN 0.331 nan 8.250 nan 0.000 0.458 54 S N -1.027 114.672 115.700 -0.003 0.000 2.593 54 S HA 0.139 4.632 4.470 0.039 0.000 0.217 54 S C 0.013 174.565 174.600 -0.080 0.000 0.966 54 S CA -0.264 57.916 58.200 -0.033 0.000 0.914 54 S CB 0.015 63.195 63.200 -0.032 0.000 0.776 54 S HN 0.072 nan 8.310 nan 0.000 0.523 55 K N 0.684 121.050 120.400 -0.057 0.000 2.565 55 K HA 0.205 4.549 4.320 0.039 0.000 0.249 55 K C -1.090 175.556 176.600 0.077 0.000 0.958 55 K CA -0.689 55.502 56.287 -0.160 0.000 0.806 55 K CB 1.005 33.385 32.500 -0.200 0.000 1.194 55 K HN 0.177 nan 8.250 nan 0.000 0.434 56 W N 4.313 125.623 121.300 0.016 0.000 5.538 56 W HA -0.264 4.420 4.660 0.040 0.000 0.377 56 W C -0.032 176.492 176.519 0.009 0.000 1.406 56 W CA 0.490 57.849 57.345 0.022 0.000 0.940 56 W CB -1.744 27.714 29.460 -0.004 0.000 2.536 56 W HN 0.841 nan 8.180 nan 0.000 1.504 57 M N -1.870 117.822 119.600 0.154 0.000 2.762 57 M HA -0.262 4.241 4.480 0.039 0.000 0.190 57 M C 1.416 177.771 176.300 0.092 0.000 0.586 57 M CA 2.375 57.736 55.300 0.101 0.000 0.620 57 M CB -2.575 30.086 32.600 0.101 0.000 2.269 57 M HN 1.061 nan 8.290 nan 0.000 0.563 58 G N -0.145 108.722 108.800 0.112 0.000 2.143 58 G HA2 -0.307 3.676 3.960 0.039 0.000 0.249 58 G HA3 -0.307 3.676 3.960 0.039 0.000 0.249 58 G C 0.591 175.527 174.900 0.060 0.000 0.981 58 G CA 0.676 45.823 45.100 0.077 0.000 0.665 58 G HN 0.564 nan 8.290 nan 0.000 0.528 59 K N 0.596 121.054 120.400 0.097 0.000 2.498 59 K HA 0.375 4.719 4.320 0.039 0.000 0.207 59 K C 1.448 177.995 176.600 -0.089 0.000 1.033 59 K CA 0.092 56.385 56.287 0.009 0.000 1.138 59 K CB 0.844 33.351 32.500 0.012 0.000 0.860 59 K HN 0.376 nan 8.250 nan 0.000 0.490 60 G N 0.656 109.439 108.800 -0.028 0.000 2.606 60 G HA2 0.192 4.176 3.960 0.039 0.000 0.252 60 G HA3 0.192 4.176 3.960 0.039 0.000 0.252 60 G C 0.614 175.318 174.900 -0.327 0.000 1.206 60 G CA -0.444 44.503 45.100 -0.255 0.000 0.861 60 G HN 0.110 nan 8.290 nan 0.000 0.561 61 V N -0.252 119.406 119.914 -0.426 0.000 2.988 61 V HA 0.285 4.429 4.120 0.039 0.000 0.356 61 V C 1.688 177.650 176.094 -0.220 0.000 1.380 61 V CA -0.195 61.925 62.300 -0.300 0.000 1.184 61 V CB -0.544 31.102 31.823 -0.294 0.000 1.204 61 V HN 0.618 nan 8.190 nan 0.000 0.530 62 L N -0.382 120.732 121.223 -0.183 0.000 2.079 62 L HA -0.133 4.230 4.340 0.039 0.000 0.210 62 L C 2.701 179.617 176.870 0.076 0.000 1.081 62 L CA 2.387 57.206 54.840 -0.034 0.000 0.752 62 L CB -0.915 41.192 42.059 0.079 0.000 0.896 62 L HN 0.509 nan 8.230 nan 0.000 0.433 63 H N -0.384 118.660 119.070 -0.042 0.000 2.321 63 H HA -0.125 4.455 4.556 0.040 0.000 0.300 63 H C 2.404 177.698 175.328 -0.056 0.000 1.087 63 H CA 0.721 56.747 56.048 -0.037 0.000 1.319 63 H CB 0.056 29.802 29.762 -0.027 0.000 1.379 63 H HN 0.406 nan 8.280 nan 0.000 0.501 64 A N 0.868 123.717 122.820 0.048 0.000 1.877 64 A HA -0.149 4.195 4.320 0.039 0.000 0.216 64 A C 2.660 180.212 177.584 -0.054 0.000 1.186 64 A CA 1.607 53.630 52.037 -0.023 0.000 0.620 64 A CB -0.907 18.052 19.000 -0.069 0.000 0.822 64 A HN 0.201 nan 8.150 nan 0.000 0.443 65 V N 0.299 120.164 119.914 -0.082 0.000 2.332 65 V HA -0.295 3.849 4.120 0.039 0.000 0.248 65 V C 2.563 178.603 176.094 -0.090 0.000 1.055 65 V CA 2.467 64.696 62.300 -0.119 0.000 1.038 65 V CB -0.653 31.081 31.823 -0.147 0.000 0.651 65 V HN 0.694 nan 8.190 nan 0.000 0.450 66 K N 0.142 120.521 120.400 -0.036 0.000 2.097 66 K HA -0.193 4.150 4.320 0.039 0.000 0.206 66 K C 1.920 178.507 176.600 -0.021 0.000 1.049 66 K CA 1.869 58.145 56.287 -0.019 0.000 0.933 66 K CB -0.249 32.258 32.500 0.012 0.000 0.717 66 K HN 0.605 nan 8.250 nan 0.000 0.442 67 N N -0.281 118.407 118.700 -0.021 0.000 2.166 67 N HA -0.155 4.608 4.740 0.039 0.000 0.186 67 N C 1.671 177.167 175.510 -0.023 0.000 1.019 67 N CA 1.091 54.129 53.050 -0.020 0.000 0.856 67 N CB 0.117 38.592 38.487 -0.021 0.000 0.993 67 N HN -0.038 nan 8.380 nan 0.000 0.426 68 V N 1.754 121.640 119.914 -0.047 0.000 2.244 68 V HA -0.206 3.938 4.120 0.039 0.000 0.244 68 V C 1.801 177.874 176.094 -0.035 0.000 1.042 68 V CA 1.515 63.782 62.300 -0.055 0.000 1.006 68 V CB -0.516 31.244 31.823 -0.105 0.000 0.641 68 V HN 0.384 nan 8.190 nan 0.000 0.446 69 N N 0.268 118.934 118.700 -0.057 0.000 2.188 69 N HA -0.139 4.625 4.740 0.039 0.000 0.184 69 N C 1.412 176.937 175.510 0.024 0.000 1.018 69 N CA 1.608 54.648 53.050 -0.017 0.000 0.858 69 N CB -0.266 38.196 38.487 -0.041 0.000 0.989 69 N HN 0.501 nan 8.380 nan 0.000 0.426 70 D N -0.615 119.794 120.400 0.014 0.000 2.301 70 D HA 0.071 4.734 4.640 0.039 0.000 0.206 70 D C 1.917 178.236 176.300 0.033 0.000 0.979 70 D CA 0.301 54.316 54.000 0.026 0.000 0.874 70 D CB 0.450 41.259 40.800 0.014 0.000 0.968 70 D HN 0.015 nan 8.370 nan 0.000 0.510 71 V N 0.196 120.127 119.914 0.028 0.000 2.721 71 V HA 0.091 4.235 4.120 0.039 0.000 0.236 71 V C 2.296 178.435 176.094 0.075 0.000 1.116 71 V CA 0.187 62.509 62.300 0.036 0.000 1.148 71 V CB -0.072 31.756 31.823 0.009 0.000 0.886 71 V HN 0.019 nan 8.190 nan 0.000 0.490 72 I N 1.147 121.761 120.570 0.073 0.000 2.163 72 I HA -0.190 4.003 4.170 0.039 0.000 0.240 72 I C 2.797 179.049 176.117 0.226 0.000 1.081 72 I CA 1.607 62.995 61.300 0.147 0.000 1.353 72 I CB -0.661 37.389 38.000 0.084 0.000 1.054 72 I HN 0.300 nan 8.210 nan 0.000 0.407 73 A N 1.877 124.775 122.820 0.130 0.000 1.869 73 A HA -0.182 4.161 4.320 0.039 0.000 0.218 73 A C 0.330 178.025 177.584 0.185 0.000 1.203 73 A CA 2.431 54.550 52.037 0.137 0.000 0.638 73 A CB -2.224 16.828 19.000 0.087 0.000 0.831 73 A HN 0.321 nan 8.150 nan 0.000 0.450 74 P HA -0.173 nan 4.420 nan 0.000 0.215 74 P C 1.630 179.028 177.300 0.163 0.000 1.157 74 P CA 2.204 65.383 63.100 0.132 0.000 0.868 74 P CB -0.257 31.502 31.700 0.098 0.000 0.788 75 A N -0.835 122.120 122.820 0.225 0.000 1.898 75 A HA -0.161 4.182 4.320 0.039 0.000 0.216 75 A C 2.201 179.967 177.584 0.303 0.000 1.181 75 A CA 1.251 53.472 52.037 0.307 0.000 0.620 75 A CB -1.806 17.438 19.000 0.407 0.000 0.819 75 A HN 0.118 nan 8.150 nan 0.000 0.442 76 F N 0.550 120.632 119.950 0.220 0.000 2.113 76 F HA -0.135 4.417 4.527 0.042 0.000 0.297 76 F C 2.321 178.036 175.800 -0.142 0.000 1.103 76 F CA 1.862 59.829 58.000 -0.055 0.000 1.248 76 F CB -0.253 38.831 39.000 0.140 0.000 0.999 76 F HN 0.030 nan 8.300 nan 0.000 0.475 77 V N 0.614 120.677 119.914 0.249 0.000 2.343 77 V HA -0.326 3.817 4.120 0.039 0.000 0.247 77 V C 2.463 178.557 176.094 0.001 0.000 1.051 77 V CA 2.293 64.676 62.300 0.138 0.000 1.036 77 V CB -0.743 31.159 31.823 0.131 0.000 0.654 77 V HN 0.301 nan 8.190 nan 0.000 0.451 78 K N 0.301 120.698 120.400 -0.006 0.000 2.148 78 K HA -0.100 4.243 4.320 0.039 0.000 0.204 78 K C 2.044 178.573 176.600 -0.118 0.000 1.050 78 K CA 1.289 57.555 56.287 -0.036 0.000 0.942 78 K CB -0.236 32.267 32.500 0.005 0.000 0.724 78 K HN 0.443 nan 8.250 nan 0.000 0.446 79 A N 1.442 124.111 122.820 -0.251 0.000 2.121 79 A HA -0.158 4.186 4.320 0.039 0.000 0.218 79 A C 0.548 177.923 177.584 -0.348 0.000 1.154 79 A CA 0.983 52.792 52.037 -0.381 0.000 0.679 79 A CB -0.805 17.703 19.000 -0.821 0.000 0.795 79 A HN 0.757 nan 8.150 nan 0.000 0.458 80 N N -0.611 117.916 118.700 -0.288 0.000 2.669 80 N HA -0.155 4.609 4.740 0.039 0.000 0.266 80 N C -0.662 174.699 175.510 -0.248 0.000 1.024 80 N CA 0.007 52.936 53.050 -0.202 0.000 0.766 80 N CB -0.884 37.531 38.487 -0.120 0.000 0.898 80 N HN 0.538 nan 8.380 nan 0.000 0.548 81 I N 0.413 120.758 120.570 -0.375 0.000 2.662 81 I HA 0.063 4.257 4.170 0.039 0.000 0.291 81 I C 0.666 176.687 176.117 -0.160 0.000 1.046 81 I CA -0.496 60.598 61.300 -0.345 0.000 1.361 81 I CB 0.863 38.494 38.000 -0.615 0.000 1.429 81 I HN 0.251 nan 8.210 nan 0.000 0.558 82 D N 4.070 124.408 120.400 -0.104 0.000 2.380 82 D HA 0.128 4.791 4.640 0.039 0.000 0.230 82 D C 1.032 177.324 176.300 -0.012 0.000 1.154 82 D CA -0.513 53.459 54.000 -0.048 0.000 0.859 82 D CB 1.238 42.015 40.800 -0.039 0.000 1.045 82 D HN 0.364 nan 8.370 nan 0.000 0.495 83 V N 2.678 122.597 119.914 0.007 0.000 2.546 83 V HA -0.272 3.872 4.120 0.039 0.000 0.254 83 V C 1.801 177.915 176.094 0.035 0.000 1.076 83 V CA 1.383 63.704 62.300 0.036 0.000 1.087 83 V CB -0.793 31.026 31.823 -0.007 0.000 0.674 83 V HN 0.433 nan 8.190 nan 0.000 0.470 84 K N 0.507 120.910 120.400 0.005 0.000 2.283 84 K HA -0.058 4.285 4.320 0.039 0.000 0.202 84 K C 0.980 177.647 176.600 0.112 0.000 1.048 84 K CA 1.057 57.375 56.287 0.051 0.000 0.948 84 K CB -0.216 32.290 32.500 0.009 0.000 0.742 84 K HN 0.475 nan 8.250 nan 0.000 0.458 85 D N 1.353 121.791 120.400 0.063 0.000 2.563 85 D HA -0.015 4.649 4.640 0.039 0.000 0.222 85 D C 0.882 177.223 176.300 0.070 0.000 1.145 85 D CA 0.052 54.084 54.000 0.053 0.000 1.001 85 D CB 0.869 41.681 40.800 0.020 0.000 1.049 85 D HN -0.053 nan 8.370 nan 0.000 0.515 86 Q N 2.578 122.434 119.800 0.092 0.000 2.135 86 Q HA -0.183 4.180 4.340 0.039 0.000 0.204 86 Q C 1.501 177.547 176.000 0.077 0.000 0.981 86 Q CA 1.515 57.376 55.803 0.097 0.000 0.856 86 Q CB 0.249 29.038 28.738 0.086 0.000 0.902 86 Q HN 0.193 nan 8.270 nan 0.000 0.425 87 K N -0.167 120.266 120.400 0.054 0.000 2.026 87 K HA -0.086 4.257 4.320 0.039 0.000 0.208 87 K C 2.012 178.645 176.600 0.054 0.000 1.048 87 K CA 1.332 57.646 56.287 0.045 0.000 0.929 87 K CB -0.828 31.689 32.500 0.028 0.000 0.713 87 K HN 0.309 nan 8.250 nan 0.000 0.439 88 A N 1.313 124.160 122.820 0.046 0.000 1.883 88 A HA -0.139 4.204 4.320 0.039 0.000 0.217 88 A C 2.576 180.205 177.584 0.075 0.000 1.186 88 A CA 1.857 53.917 52.037 0.039 0.000 0.624 88 A CB -0.806 18.194 19.000 0.000 0.000 0.822 88 A HN 0.068 nan 8.150 nan 0.000 0.444 89 V N 0.734 120.704 119.914 0.094 0.000 2.287 89 V HA -0.261 3.883 4.120 0.039 0.000 0.248 89 V C 2.079 178.325 176.094 0.254 0.000 1.053 89 V CA 2.382 64.796 62.300 0.190 0.000 1.027 89 V CB -0.770 31.194 31.823 0.236 0.000 0.646 89 V HN 0.523 nan 8.190 nan 0.000 0.447 90 D N -0.526 119.972 120.400 0.164 0.000 2.224 90 D HA -0.105 4.559 4.640 0.039 0.000 0.205 90 D C 1.845 178.208 176.300 0.104 0.000 0.965 90 D CA 0.863 54.940 54.000 0.128 0.000 0.852 90 D CB -0.224 40.623 40.800 0.078 0.000 0.947 90 D HN 0.422 nan 8.370 nan 0.000 0.494 91 D N -0.067 120.395 120.400 0.102 0.000 2.149 91 D HA -0.111 4.553 4.640 0.039 0.000 0.201 91 D C 1.775 178.127 176.300 0.088 0.000 0.972 91 D CA 0.290 54.333 54.000 0.072 0.000 0.835 91 D CB -0.273 40.564 40.800 0.061 0.000 0.966 91 D HN 0.186 nan 8.370 nan 0.000 0.476 92 F N 1.419 121.372 119.950 0.006 0.000 2.113 92 F HA -0.096 4.454 4.527 0.038 0.000 0.297 92 F C 2.085 177.912 175.800 0.045 0.000 1.103 92 F CA 1.067 59.066 58.000 -0.002 0.000 1.248 92 F CB -0.321 38.640 39.000 -0.064 0.000 0.999 92 F HN -0.141 nan 8.300 nan 0.000 0.475 93 L N -0.051 121.203 121.223 0.051 0.000 2.017 93 L HA -0.225 4.138 4.340 0.039 0.000 0.208 93 L C 2.521 179.323 176.870 -0.112 0.000 1.073 93 L CA 1.448 56.268 54.840 -0.033 0.000 0.745 93 L CB -0.702 41.434 42.059 0.127 0.000 0.894 93 L HN 0.165 nan 8.230 nan 0.000 0.432 94 I N -1.003 119.534 120.570 -0.055 0.000 2.286 94 I HA -0.304 3.889 4.170 0.039 0.000 0.248 94 I C 2.823 178.883 176.117 -0.094 0.000 1.115 94 I CA 1.332 62.598 61.300 -0.057 0.000 1.392 94 I CB -0.244 37.741 38.000 -0.025 0.000 1.065 94 I HN 0.229 nan 8.210 nan 0.000 0.418 95 S N 0.864 116.488 115.700 -0.127 0.000 2.383 95 S HA -0.163 4.330 4.470 0.039 0.000 0.227 95 S C 2.002 176.486 174.600 -0.193 0.000 1.026 95 S CA 1.070 59.188 58.200 -0.138 0.000 0.981 95 S CB -0.241 62.884 63.200 -0.126 0.000 0.818 95 S HN 0.300 nan 8.310 nan 0.000 0.472 96 L N 1.792 122.823 121.223 -0.319 0.000 2.083 96 L HA -0.023 4.341 4.340 0.039 0.000 0.209 96 L C 1.936 178.710 176.870 -0.161 0.000 1.083 96 L CA 2.379 57.039 54.840 -0.300 0.000 0.752 96 L CB -0.805 40.994 42.059 -0.432 0.000 0.899 96 L HN 0.421 nan 8.230 nan 0.000 0.433 97 D N -1.204 119.119 120.400 -0.129 0.000 2.120 97 D HA -0.013 4.650 4.640 0.039 0.000 0.202 97 D C 1.707 177.967 176.300 -0.066 0.000 0.972 97 D CA 1.296 55.248 54.000 -0.081 0.000 0.837 97 D CB -0.050 40.712 40.800 -0.063 0.000 0.989 97 D HN 0.384 nan 8.370 nan 0.000 0.469 98 G N 0.064 108.823 108.800 -0.068 0.000 2.166 98 G HA2 -0.289 3.694 3.960 0.039 0.000 0.260 98 G HA3 -0.289 3.694 3.960 0.039 0.000 0.260 98 G C 0.501 175.379 174.900 -0.038 0.000 0.986 98 G CA 1.245 46.314 45.100 -0.052 0.000 0.683 98 G HN 0.749 nan 8.290 nan 0.000 0.527 99 T N -4.073 110.460 114.554 -0.035 0.000 2.942 99 T HA 0.833 5.207 4.350 0.039 0.000 0.289 99 T C 1.405 176.091 174.700 -0.022 0.000 1.044 99 T CA 0.282 62.367 62.100 -0.025 0.000 1.023 99 T CB 1.939 70.794 68.868 -0.022 0.000 1.123 99 T HN 1.247 nan 8.240 nan 0.000 0.512 100 A N 1.496 124.306 122.820 -0.016 0.000 1.898 100 A HA 0.039 4.382 4.320 0.039 0.000 0.216 100 A C 1.780 179.358 177.584 -0.010 0.000 1.181 100 A CA 0.888 52.917 52.037 -0.013 0.000 0.620 100 A CB -0.624 18.371 19.000 -0.008 0.000 0.819 100 A HN 0.836 nan 8.150 nan 0.000 0.442 101 N N -0.358 118.339 118.700 -0.006 0.000 2.273 101 N HA 0.126 4.890 4.740 0.039 0.000 0.231 101 N C -0.754 174.750 175.510 -0.010 0.000 1.134 101 N CA 0.087 53.136 53.050 -0.002 0.000 0.856 101 N CB 0.432 38.924 38.487 0.008 0.000 1.068 101 N HN 0.424 nan 8.380 nan 0.000 0.510 102 K N -0.054 120.336 120.400 -0.016 0.000 3.096 102 K HA -0.156 4.187 4.320 0.039 0.000 0.266 102 K C 0.764 177.353 176.600 -0.019 0.000 1.043 102 K CA 0.701 56.975 56.287 -0.022 0.000 0.758 102 K CB -1.837 30.648 32.500 -0.024 0.000 1.260 102 K HN 0.326 nan 8.250 nan 0.000 0.481 103 S N -0.642 115.049 115.700 -0.016 0.000 2.522 103 S HA -0.088 4.405 4.470 0.039 0.000 0.227 103 S C 1.627 176.218 174.600 -0.014 0.000 0.986 103 S CA 0.771 58.964 58.200 -0.012 0.000 0.929 103 S CB 0.300 63.495 63.200 -0.008 0.000 0.769 103 S HN 0.491 nan 8.310 nan 0.000 0.529 104 K N 1.212 121.600 120.400 -0.020 0.000 2.078 104 K HA 0.232 4.575 4.320 0.039 0.000 0.203 104 K C 1.741 178.327 176.600 -0.025 0.000 1.043 104 K CA 0.793 57.065 56.287 -0.024 0.000 0.960 104 K CB -0.108 32.374 32.500 -0.031 0.000 0.761 104 K HN 0.379 nan 8.250 nan 0.000 0.448 105 L N -0.336 120.870 121.223 -0.028 0.000 2.470 105 L HA 0.291 4.654 4.340 0.039 0.000 0.219 105 L C 0.463 177.319 176.870 -0.024 0.000 1.071 105 L CA 0.163 54.987 54.840 -0.028 0.000 0.850 105 L CB 0.572 42.610 42.059 -0.035 0.000 1.040 105 L HN 0.465 nan 8.230 nan 0.000 0.475 106 G N -0.387 108.398 108.800 -0.024 0.000 2.907 106 G HA2 -0.029 3.954 3.960 0.039 0.000 0.686 106 G HA3 -0.029 3.954 3.960 0.039 0.000 0.686 106 G C 0.412 175.291 174.900 -0.035 0.000 1.115 106 G CA -0.347 44.738 45.100 -0.026 0.000 0.760 106 G HN 0.125 nan 8.290 nan 0.000 0.620 107 A N 1.712 124.512 122.820 -0.035 0.000 1.969 107 A HA -0.005 4.339 4.320 0.039 0.000 0.218 107 A C 2.180 179.733 177.584 -0.052 0.000 1.169 107 A CA 2.051 54.064 52.037 -0.039 0.000 0.635 107 A CB -0.365 18.614 19.000 -0.034 0.000 0.810 107 A HN 1.695 nan 8.150 nan 0.000 0.445 108 N N 0.331 118.996 118.700 -0.057 0.000 2.571 108 N HA 0.147 4.910 4.740 0.039 0.000 0.189 108 N C 1.001 176.463 175.510 -0.080 0.000 1.154 108 N CA 1.204 54.210 53.050 -0.073 0.000 0.907 108 N CB -0.217 38.221 38.487 -0.082 0.000 0.977 108 N HN 0.381 nan 8.380 nan 0.000 0.449 109 A N 0.434 123.214 122.820 -0.068 0.000 2.013 109 A HA 0.346 4.690 4.320 0.039 0.000 0.204 109 A C 2.158 179.702 177.584 -0.067 0.000 1.262 109 A CA -0.104 51.891 52.037 -0.070 0.000 0.800 109 A CB -0.056 18.911 19.000 -0.054 0.000 0.909 109 A HN 0.163 nan 8.150 nan 0.000 0.472 110 I N -0.382 120.156 120.570 -0.054 0.000 2.233 110 I HA -0.152 4.041 4.170 0.039 0.000 0.243 110 I C 2.367 178.449 176.117 -0.057 0.000 1.093 110 I CA 0.920 62.194 61.300 -0.043 0.000 1.380 110 I CB -0.175 37.807 38.000 -0.030 0.000 1.067 110 I HN 0.357 nan 8.210 nan 0.000 0.413 111 L N 1.415 122.596 121.223 -0.070 0.000 2.081 111 L HA -0.145 4.218 4.340 0.039 0.000 0.212 111 L C 2.306 179.103 176.870 -0.122 0.000 1.080 111 L CA 2.228 57.012 54.840 -0.094 0.000 0.754 111 L CB -1.142 40.858 42.059 -0.099 0.000 0.893 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 G N -1.456 107.277 108.800 -0.112 0.000 2.422 112 G HA2 -0.180 3.804 3.960 0.039 0.000 0.218 112 G HA3 -0.180 3.804 3.960 0.039 0.000 0.218 112 G C 1.468 176.300 174.900 -0.113 0.000 1.146 112 G CA 1.031 46.063 45.100 -0.113 0.000 0.769 112 G HN 0.360 nan 8.290 nan 0.000 0.547 113 V N 0.633 120.473 119.914 -0.123 0.000 2.379 113 V HA -0.127 4.017 4.120 0.039 0.000 0.245 113 V C 2.964 178.987 176.094 -0.117 0.000 1.044 113 V CA 1.999 64.195 62.300 -0.172 0.000 1.036 113 V CB -0.227 31.452 31.823 -0.240 0.000 0.664 113 V HN 0.480 nan 8.190 nan 0.000 0.453 114 S N -0.094 115.565 115.700 -0.068 0.000 2.356 114 S HA -0.147 4.346 4.470 0.039 0.000 0.223 114 S C 1.957 176.523 174.600 -0.057 0.000 1.032 114 S CA 1.707 59.893 58.200 -0.023 0.000 1.005 114 S CB -0.289 62.894 63.200 -0.029 0.000 0.867 114 S HN 0.502 nan 8.310 nan 0.000 0.449 115 L N 0.990 122.121 121.223 -0.153 0.000 2.027 115 L HA -0.003 4.361 4.340 0.039 0.000 0.206 115 L C 3.063 179.910 176.870 -0.038 0.000 1.074 115 L CA 1.188 55.883 54.840 -0.241 0.000 0.745 115 L CB -0.907 40.860 42.059 -0.486 0.000 0.898 115 L HN 0.418 nan 8.230 nan 0.000 0.433 116 A N 0.334 123.138 122.820 -0.027 0.000 1.908 116 A HA -0.234 4.110 4.320 0.039 0.000 0.218 116 A C 2.532 180.132 177.584 0.027 0.000 1.181 116 A CA 1.957 54.021 52.037 0.045 0.000 0.627 116 A CB -0.738 18.277 19.000 0.026 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.445 117 A N 0.242 123.062 122.820 -0.000 0.000 1.933 117 A HA -0.105 4.238 4.320 0.039 0.000 0.218 117 A C 2.504 180.093 177.584 0.009 0.000 1.175 117 A CA 2.378 54.420 52.037 0.009 0.000 0.628 117 A CB -0.966 18.087 19.000 0.089 0.000 0.814 117 A HN 1.085 nan 8.150 nan 0.000 0.444 118 S N -0.295 115.463 115.700 0.097 0.000 2.423 118 S HA -0.133 4.360 4.470 0.039 0.000 0.231 118 S C 1.948 176.616 174.600 0.113 0.000 1.014 118 S CA 1.045 59.371 58.200 0.210 0.000 0.965 118 S CB -0.402 63.000 63.200 0.336 0.000 0.785 118 S HN 0.632 nan 8.310 nan 0.000 0.495 119 R N 1.170 121.701 120.500 0.052 0.000 2.090 119 R HA 0.203 4.567 4.340 0.039 0.000 0.228 119 R C 2.767 178.770 176.300 -0.496 0.000 1.110 119 R CA 1.086 57.170 56.100 -0.026 0.000 0.973 119 R CB -0.685 29.720 30.300 0.175 0.000 0.869 119 R HN 0.558 nan 8.270 nan 0.000 0.440 120 A N 1.497 123.851 122.820 -0.777 0.000 1.898 120 A HA -0.076 4.268 4.320 0.039 0.000 0.216 120 A C 2.382 179.533 177.584 -0.721 0.000 1.181 120 A CA 1.600 52.812 52.037 -1.375 0.000 0.620 120 A CB -0.551 18.002 19.000 -0.746 0.000 0.819 120 A HN 0.366 nan 8.150 nan 0.000 0.442 121 A N -0.060 122.486 122.820 -0.456 0.000 1.902 121 A HA 0.156 4.499 4.320 0.039 0.000 0.217 121 A C 2.500 179.730 177.584 -0.590 0.000 1.181 121 A CA 2.066 53.830 52.037 -0.455 0.000 0.623 121 A CB -1.021 17.720 19.000 -0.431 0.000 0.818 121 A HN 1.066 nan 8.150 nan 0.000 0.443 122 A N -0.153 122.308 122.820 -0.599 0.000 1.940 122 A HA 0.126 4.469 4.320 0.039 0.000 0.219 122 A C 2.476 179.917 177.584 -0.239 0.000 1.176 122 A CA 2.158 53.957 52.037 -0.397 0.000 0.631 122 A CB -0.934 17.962 19.000 -0.174 0.000 0.814 122 A HN 1.058 nan 8.150 nan 0.000 0.446 123 A N -0.553 122.123 122.820 -0.240 0.000 1.930 123 A HA -0.132 4.212 4.320 0.039 0.000 0.217 123 A C 2.016 179.546 177.584 -0.090 0.000 1.175 123 A CA 1.659 53.641 52.037 -0.091 0.000 0.627 123 A CB -0.484 18.540 19.000 0.040 0.000 0.815 123 A HN 0.670 nan 8.150 nan 0.000 0.443 124 E N 0.204 120.305 120.200 -0.165 0.000 2.110 124 E HA -0.199 4.175 4.350 0.039 0.000 0.193 124 E C 1.565 178.111 176.600 -0.091 0.000 0.988 124 E CA 1.379 57.713 56.400 -0.109 0.000 0.804 124 E CB -0.083 29.537 29.700 -0.133 0.000 0.745 124 E HN 0.620 nan 8.360 nan 0.000 0.458 125 K N 0.259 120.581 120.400 -0.130 0.000 2.459 125 K HA -0.031 4.313 4.320 0.039 0.000 0.193 125 K C 0.537 177.100 176.600 -0.060 0.000 1.030 125 K CA 0.520 56.752 56.287 -0.091 0.000 1.026 125 K CB -0.003 32.430 32.500 -0.112 0.000 0.809 125 K HN 0.081 nan 8.250 nan 0.000 0.504 126 N N 0.426 119.091 118.700 -0.059 0.000 2.740 126 N HA -0.154 4.609 4.740 0.039 0.000 0.248 126 N C -1.110 174.375 175.510 -0.042 0.000 1.062 126 N CA 0.856 53.885 53.050 -0.035 0.000 0.704 126 N CB -1.326 37.151 38.487 -0.018 0.000 0.968 126 N HN 0.136 nan 8.380 nan 0.000 0.547 127 V N -3.076 116.797 119.914 -0.069 0.000 2.962 127 V HA 0.879 5.022 4.120 0.039 0.000 0.313 127 V C -2.252 173.752 176.094 -0.150 0.000 1.099 127 V CA -1.800 60.447 62.300 -0.090 0.000 0.971 127 V CB 2.148 33.931 31.823 -0.067 0.000 1.028 127 V HN 0.063 nan 8.190 nan 0.000 0.430 128 P HA 0.126 nan 4.420 nan 0.000 0.269 128 P C 0.735 177.777 177.300 -0.430 0.000 1.215 128 P CA -0.225 62.640 63.100 -0.392 0.000 0.780 128 P CB 1.280 32.577 31.700 -0.672 0.000 0.898 129 L N 3.509 124.575 121.223 -0.262 0.000 2.013 129 L HA -0.249 4.115 4.340 0.039 0.000 0.212 129 L C 2.607 179.379 176.870 -0.164 0.000 1.073 129 L CA 2.060 56.818 54.840 -0.137 0.000 0.753 129 L CB -1.902 40.114 42.059 -0.071 0.000 0.890 129 L HN 0.478 nan 8.230 nan 0.000 0.432 130 Y N -1.190 119.058 120.300 -0.086 0.000 2.333 130 Y HA -0.162 4.409 4.550 0.036 0.000 0.290 130 Y C 2.380 178.295 175.900 0.024 0.000 1.144 130 Y CA 1.389 59.433 58.100 -0.095 0.000 1.228 130 Y CB -1.066 37.284 38.460 -0.184 0.000 0.985 130 Y HN 0.182 nan 8.280 nan 0.000 0.542 131 K N 0.500 120.686 120.400 -0.358 0.000 2.031 131 K HA -0.208 4.136 4.320 0.039 0.000 0.205 131 K C 2.099 178.738 176.600 0.064 0.000 1.049 131 K CA 1.949 58.225 56.287 -0.018 0.000 0.939 131 K CB -0.947 31.448 32.500 -0.174 0.000 0.717 131 K HN 0.523 nan 8.250 nan 0.000 0.438 132 H N 0.172 119.192 119.070 -0.084 0.000 2.387 132 H HA 0.050 4.629 4.556 0.037 0.000 0.299 132 H C 1.615 176.948 175.328 0.009 0.000 1.090 132 H CA 2.014 58.041 56.048 -0.036 0.000 1.332 132 H CB -0.116 29.612 29.762 -0.056 0.000 1.386 132 H HN 0.205 nan 8.280 nan 0.000 0.516 133 L N -0.557 120.602 121.223 -0.106 0.000 2.156 133 L HA -0.023 4.340 4.340 0.039 0.000 0.208 133 L C 2.745 179.592 176.870 -0.039 0.000 1.095 133 L CA 0.790 55.558 54.840 -0.119 0.000 0.770 133 L CB -0.563 41.464 42.059 -0.053 0.000 0.914 133 L HN 0.391 nan 8.230 nan 0.000 0.439 134 A N -0.032 122.817 122.820 0.048 0.000 1.930 134 A HA -0.194 4.150 4.320 0.039 0.000 0.217 134 A C 1.897 179.485 177.584 0.007 0.000 1.175 134 A CA 1.715 53.798 52.037 0.077 0.000 0.627 134 A CB -0.346 18.764 19.000 0.184 0.000 0.815 134 A HN 0.327 nan 8.150 nan 0.000 0.443 135 D N 0.207 120.597 120.400 -0.017 0.000 2.117 135 D HA -0.083 4.580 4.640 0.039 0.000 0.198 135 D C 1.975 178.236 176.300 -0.066 0.000 0.982 135 D CA 0.887 54.870 54.000 -0.028 0.000 0.828 135 D CB -0.379 40.427 40.800 0.009 0.000 0.967 135 D HN 0.424 nan 8.370 nan 0.000 0.464 136 L N 1.022 122.151 121.223 -0.157 0.000 2.079 136 L HA -0.147 4.216 4.340 0.039 0.000 0.210 136 L C 2.190 179.030 176.870 -0.050 0.000 1.081 136 L CA 1.416 56.173 54.840 -0.139 0.000 0.752 136 L CB -0.376 41.545 42.059 -0.231 0.000 0.896 136 L HN 0.081 nan 8.230 nan 0.000 0.433 137 S N -1.879 113.806 115.700 -0.025 0.000 2.556 137 S HA 0.073 4.567 4.470 0.039 0.000 0.216 137 S C 0.717 175.327 174.600 0.016 0.000 0.970 137 S CA -0.413 57.797 58.200 0.017 0.000 0.912 137 S CB 0.074 63.307 63.200 0.055 0.000 0.790 137 S HN 0.312 nan 8.310 nan 0.000 0.504 138 K N 1.069 121.466 120.400 -0.004 0.000 3.096 138 K HA -0.117 4.226 4.320 0.039 0.000 0.266 138 K C -0.710 175.879 176.600 -0.019 0.000 1.043 138 K CA 0.525 56.805 56.287 -0.011 0.000 0.758 138 K CB -2.287 30.209 32.500 -0.007 0.000 1.260 138 K HN 0.439 nan 8.250 nan 0.000 0.481 139 S N 0.658 116.346 115.700 -0.020 0.000 2.616 139 S HA 0.229 4.722 4.470 0.039 0.000 0.277 139 S C 0.216 174.762 174.600 -0.091 0.000 1.234 139 S CA -0.936 57.238 58.200 -0.043 0.000 1.028 139 S CB 1.665 64.861 63.200 -0.008 0.000 0.988 139 S HN 0.273 nan 8.310 nan 0.000 0.522 140 K N 0.911 121.239 120.400 -0.120 0.000 2.350 140 K HA 0.141 4.484 4.320 0.039 0.000 0.279 140 K C 0.670 177.105 176.600 -0.276 0.000 1.027 140 K CA 0.178 56.370 56.287 -0.160 0.000 0.969 140 K CB 0.331 32.751 32.500 -0.134 0.000 0.954 140 K HN 0.778 nan 8.250 nan 0.000 0.474 141 T N -1.187 113.140 114.554 -0.377 0.000 3.170 141 T HA 0.078 4.451 4.350 0.039 0.000 0.288 141 T C -0.150 174.274 174.700 -0.460 0.000 0.992 141 T CA -0.287 61.342 62.100 -0.785 0.000 0.909 141 T CB -0.006 68.276 68.868 -0.976 0.000 1.133 141 T HN 0.370 nan 8.240 nan 0.000 0.530 142 S N 2.276 117.839 115.700 -0.230 0.000 2.150 142 S HA 0.611 5.104 4.470 0.039 0.000 0.171 142 S C -2.565 171.994 174.600 -0.069 0.000 1.620 142 S CA -0.960 57.173 58.200 -0.111 0.000 1.190 142 S CB 0.789 63.941 63.200 -0.080 0.000 1.102 142 S HN 0.388 nan 8.310 nan 0.000 0.464 143 P HA 0.493 nan 4.420 nan 0.000 0.292 143 P C -0.837 176.442 177.300 -0.036 0.000 1.304 143 P CA -0.803 62.284 63.100 -0.022 0.000 0.848 143 P CB 0.827 32.555 31.700 0.046 0.000 1.260 144 Y N -1.103 119.197 120.300 0.000 0.000 2.330 144 Y HA 0.259 4.835 4.550 0.042 0.000 0.341 144 Y C 0.758 176.648 175.900 -0.017 0.000 1.278 144 Y CA 0.237 58.329 58.100 -0.013 0.000 1.453 144 Y CB 0.596 39.033 38.460 -0.038 0.000 1.342 144 Y HN -0.074 nan 8.280 nan 0.000 0.590 145 V N 4.258 124.269 119.914 0.161 0.000 2.409 145 V HA 0.286 4.429 4.120 0.039 0.000 0.291 145 V C -0.386 175.754 176.094 0.075 0.000 1.020 145 V CA -0.984 61.369 62.300 0.088 0.000 0.848 145 V CB 1.181 33.028 31.823 0.039 0.000 0.990 145 V HN 0.504 nan 8.190 nan 0.000 0.430 146 L N 7.957 129.236 121.223 0.093 0.000 2.350 146 L HA 0.485 4.849 4.340 0.039 0.000 0.275 146 L C -2.042 174.916 176.870 0.147 0.000 1.099 146 L CA -1.577 53.323 54.840 0.100 0.000 0.808 146 L CB 1.659 43.840 42.059 0.203 0.000 1.149 146 L HN 0.407 nan 8.230 nan 0.000 0.442 147 P HA 0.138 nan 4.420 nan 0.000 0.279 147 P C -0.758 176.747 177.300 0.341 0.000 1.252 147 P CA -0.387 62.821 63.100 0.179 0.000 0.811 147 P CB 1.690 33.482 31.700 0.152 0.000 1.035 148 V N 4.355 124.374 119.914 0.176 0.000 2.461 148 V HA 0.230 4.373 4.120 0.039 0.000 0.275 148 V C -1.707 174.500 176.094 0.189 0.000 1.047 148 V CA -1.688 60.706 62.300 0.157 0.000 0.955 148 V CB 0.887 32.626 31.823 -0.140 0.000 0.988 148 V HN 0.598 nan 8.190 nan 0.000 0.471 149 P HA 0.295 nan 4.420 nan 0.000 0.286 149 P C -1.152 176.085 177.300 -0.105 0.000 1.269 149 P CA -0.318 62.858 63.100 0.126 0.000 0.787 149 P CB 0.696 32.455 31.700 0.100 0.000 0.920 150 F N 3.211 123.129 119.950 -0.054 0.000 2.308 150 F HA 0.338 4.886 4.527 0.035 0.000 0.370 150 F C 0.494 176.249 175.800 -0.074 0.000 1.100 150 F CA -0.543 57.406 58.000 -0.084 0.000 1.108 150 F CB 0.756 39.699 39.000 -0.095 0.000 1.293 150 F HN 0.025 nan 8.300 nan 0.000 0.478 151 L N 3.466 124.697 121.223 0.014 0.000 2.255 151 L HA 0.293 4.657 4.340 0.039 0.000 0.289 151 L C 0.712 177.607 176.870 0.042 0.000 1.046 151 L CA -0.296 54.541 54.840 -0.005 0.000 0.816 151 L CB 0.601 42.620 42.059 -0.067 0.000 1.197 151 L HN 0.554 nan 8.230 nan 0.000 0.427 152 N N 2.972 121.709 118.700 0.062 0.000 2.605 152 N HA 0.035 4.798 4.740 0.039 0.000 0.282 152 N C 1.054 176.625 175.510 0.101 0.000 1.206 152 N CA -0.374 52.734 53.050 0.096 0.000 1.074 152 N CB 0.738 39.289 38.487 0.108 0.000 1.434 152 N HN 0.659 nan 8.380 nan 0.000 0.506 153 V N 1.568 121.559 119.914 0.128 0.000 3.406 153 V HA 0.236 4.379 4.120 0.039 0.000 0.263 153 V C 0.571 176.761 176.094 0.160 0.000 1.172 153 V CA 0.501 62.916 62.300 0.191 0.000 1.140 153 V CB -0.215 31.747 31.823 0.232 0.000 0.784 153 V HN 0.443 nan 8.190 nan 0.000 0.467 154 L N 1.816 123.123 121.223 0.141 0.000 2.406 154 L HA 0.632 4.996 4.340 0.039 0.000 0.272 154 L C -1.226 175.731 176.870 0.144 0.000 0.980 154 L CA -0.439 54.450 54.840 0.082 0.000 0.831 154 L CB 1.893 43.946 42.059 -0.010 0.000 1.253 154 L HN 0.198 nan 8.230 nan 0.000 0.406 155 N N 2.464 121.212 118.700 0.080 0.000 2.498 155 N HA 0.776 5.539 4.740 0.039 0.000 0.287 155 N C -0.039 175.546 175.510 0.125 0.000 1.097 155 N CA -0.169 52.949 53.050 0.114 0.000 0.973 155 N CB 2.055 40.577 38.487 0.058 0.000 1.153 155 N HN 0.735 nan 8.380 nan 0.000 0.472 156 G N -1.214 107.718 108.800 0.220 0.000 2.911 156 G HA2 0.652 4.635 3.960 0.039 0.000 0.299 156 G HA3 0.652 4.635 3.960 0.039 0.000 0.299 156 G C 0.098 175.146 174.900 0.247 0.000 1.283 156 G CA -0.074 45.150 45.100 0.207 0.000 0.805 156 G HN 0.763 nan 8.290 nan 0.000 0.548 157 G N -0.292 108.658 108.800 0.250 0.000 2.574 157 G HA2 -0.096 3.887 3.960 0.039 0.000 0.286 157 G HA3 -0.096 3.887 3.960 0.039 0.000 0.286 157 G C 1.674 176.730 174.900 0.259 0.000 1.212 157 G CA 1.654 46.962 45.100 0.347 0.000 0.979 157 G HN 2.167 nan 8.290 nan 0.000 0.557 158 S N -0.633 115.253 115.700 0.309 0.000 2.595 158 S HA 0.003 4.496 4.470 0.039 0.000 0.235 158 S C 1.358 175.936 174.600 -0.037 0.000 0.974 158 S CA 1.670 59.941 58.200 0.118 0.000 0.942 158 S CB -0.155 63.108 63.200 0.105 0.000 0.766 158 S HN 0.705 nan 8.310 nan 0.000 0.536 159 H N 1.133 120.265 119.070 0.104 0.000 2.505 159 H HA 0.682 5.263 4.556 0.043 0.000 0.289 159 H C 0.557 175.909 175.328 0.039 0.000 1.052 159 H CA 0.351 56.439 56.048 0.066 0.000 1.156 159 H CB 0.229 30.035 29.762 0.074 0.000 1.507 159 H HN 0.602 nan 8.280 nan 0.000 0.548 160 A N -0.975 121.910 122.820 0.110 0.000 2.569 160 A HA 0.602 4.945 4.320 0.039 0.000 0.290 160 A C 1.013 178.588 177.584 -0.015 0.000 1.136 160 A CA -0.139 51.922 52.037 0.039 0.000 0.710 160 A CB 0.878 19.891 19.000 0.022 0.000 1.303 160 A HN 0.194 nan 8.150 nan 0.000 0.413 161 G N -0.715 108.064 108.800 -0.035 0.000 3.393 161 G HA2 0.451 4.435 3.960 0.039 0.000 0.255 161 G HA3 0.451 4.435 3.960 0.039 0.000 0.255 161 G C 0.525 175.385 174.900 -0.066 0.000 1.097 161 G CA 0.883 45.954 45.100 -0.049 0.000 0.780 161 G HN 1.153 nan 8.290 nan 0.000 0.540 162 G N -0.348 108.405 108.800 -0.077 0.000 2.945 162 G HA2 0.482 4.465 3.960 0.039 0.000 0.156 162 G HA3 0.482 4.465 3.960 0.039 0.000 0.156 162 G C 0.920 175.761 174.900 -0.098 0.000 1.375 162 G CA 0.514 45.566 45.100 -0.081 0.000 1.039 162 G HN 0.364 nan 8.290 nan 0.000 0.586 163 A N -1.473 121.296 122.820 -0.086 0.000 2.324 163 A HA 0.459 4.803 4.320 0.039 0.000 0.220 163 A C 0.885 178.426 177.584 -0.072 0.000 1.209 163 A CA -0.161 51.819 52.037 -0.095 0.000 0.918 163 A CB -0.201 18.760 19.000 -0.065 0.000 0.959 163 A HN 0.584 nan 8.150 nan 0.000 0.507 164 L N 1.261 122.455 121.223 -0.047 0.000 2.810 164 L HA 0.093 4.457 4.340 0.039 0.000 0.279 164 L C 1.378 178.294 176.870 0.076 0.000 1.144 164 L CA 0.574 55.418 54.840 0.007 0.000 0.998 164 L CB -0.158 41.896 42.059 -0.008 0.000 1.342 164 L HN 0.303 nan 8.230 nan 0.000 0.473 165 A N 6.136 128.998 122.820 0.070 0.000 1.930 165 A HA 0.101 4.445 4.320 0.039 0.000 0.215 165 A C 1.003 178.734 177.584 0.244 0.000 1.176 165 A CA 0.374 52.489 52.037 0.130 0.000 0.632 165 A CB -0.418 18.405 19.000 -0.295 0.000 0.819 165 A HN 0.653 nan 8.150 nan 0.000 0.445 166 L N 0.433 121.784 121.223 0.214 0.000 2.455 166 L HA 0.030 4.394 4.340 0.039 0.000 0.272 166 L C 1.525 178.558 176.870 0.272 0.000 1.174 166 L CA -0.090 54.883 54.840 0.221 0.000 0.869 166 L CB 0.502 42.599 42.059 0.064 0.000 1.130 166 L HN 0.542 nan 8.230 nan 0.000 0.474 167 Q N 2.254 122.172 119.800 0.197 0.000 2.062 167 Q HA -0.011 4.352 4.340 0.039 0.000 0.196 167 Q C -0.151 175.967 176.000 0.196 0.000 0.967 167 Q CA 1.140 57.075 55.803 0.219 0.000 0.832 167 Q CB 0.470 29.319 28.738 0.186 0.000 0.899 167 Q HN 0.664 nan 8.270 nan 0.000 0.442 168 E N -0.448 119.788 120.200 0.060 0.000 2.234 168 E HA 0.321 4.694 4.350 0.039 0.000 0.266 168 E C -1.648 174.880 176.600 -0.119 0.000 0.877 168 E CA -0.442 55.993 56.400 0.057 0.000 0.758 168 E CB 1.615 31.338 29.700 0.039 0.000 1.170 168 E HN 0.070 nan 8.360 nan 0.000 0.415 169 F N 3.139 123.103 119.950 0.023 0.000 2.382 169 F HA 0.402 4.951 4.527 0.036 0.000 0.361 169 F C -0.052 175.763 175.800 0.025 0.000 1.109 169 F CA -0.574 57.431 58.000 0.009 0.000 1.031 169 F CB 0.855 39.846 39.000 -0.014 0.000 1.234 169 F HN 0.203 nan 8.300 nan 0.000 0.445 170 M N 5.085 124.758 119.600 0.122 0.000 2.598 170 M HA 0.643 5.147 4.480 0.039 0.000 0.317 170 M C -0.507 175.838 176.300 0.075 0.000 1.201 170 M CA -0.946 54.424 55.300 0.115 0.000 0.971 170 M CB 2.383 35.077 32.600 0.156 0.000 1.657 170 M HN 0.419 nan 8.290 nan 0.000 0.470 171 I N -0.511 120.066 120.570 0.012 0.000 2.530 171 I HA 0.948 5.141 4.170 0.039 0.000 0.297 171 I C -0.949 175.027 176.117 -0.235 0.000 1.011 171 I CA -0.920 60.339 61.300 -0.068 0.000 1.107 171 I CB 1.978 39.956 38.000 -0.037 0.000 1.285 171 I HN 0.713 nan 8.210 nan 0.000 0.436 172 A N 5.497 128.093 122.820 -0.373 0.000 2.375 172 A HA 0.730 5.074 4.320 0.039 0.000 0.291 172 A C -2.693 174.651 177.584 -0.399 0.000 1.160 172 A CA -1.531 50.099 52.037 -0.678 0.000 0.747 172 A CB 0.942 19.094 19.000 -1.414 0.000 1.170 172 A HN 0.596 nan 8.150 nan 0.000 0.458 173 P HA 0.088 nan 4.420 nan 0.000 0.226 173 P C 1.192 178.478 177.300 -0.024 0.000 1.783 173 P CA 0.293 63.301 63.100 -0.154 0.000 0.980 173 P CB -0.049 31.538 31.700 -0.187 0.000 1.967 174 T N -3.449 111.062 114.554 -0.071 0.000 3.051 174 T HA -0.067 4.307 4.350 0.039 0.000 0.269 174 T C 1.876 176.660 174.700 0.140 0.000 1.127 174 T CA 1.150 63.266 62.100 0.026 0.000 1.107 174 T CB -0.647 68.222 68.868 0.003 0.000 0.898 174 T HN 0.233 nan 8.240 nan 0.000 0.517 175 G N 0.701 109.556 108.800 0.092 0.000 2.985 175 G HA2 0.497 4.481 3.960 0.039 0.000 0.209 175 G HA3 0.497 4.481 3.960 0.039 0.000 0.209 175 G C 0.609 175.568 174.900 0.098 0.000 1.165 175 G CA 0.038 45.193 45.100 0.092 0.000 0.776 175 G HN 0.829 nan 8.290 nan 0.000 0.541 176 A N 0.122 123.011 122.820 0.115 0.000 2.366 176 A HA 0.581 4.925 4.320 0.039 0.000 0.249 176 A C 1.273 178.883 177.584 0.044 0.000 1.084 176 A CA -0.193 51.813 52.037 -0.052 0.000 0.794 176 A CB 0.706 19.506 19.000 -0.334 0.000 1.034 176 A HN 0.076 nan 8.150 nan 0.000 0.491 177 K N -0.256 120.086 120.400 -0.097 0.000 2.354 177 K HA 0.114 4.457 4.320 0.039 0.000 0.194 177 K C 0.542 177.086 176.600 -0.095 0.000 1.045 177 K CA 1.271 57.573 56.287 0.025 0.000 1.026 177 K CB 0.099 32.608 32.500 0.015 0.000 0.866 177 K HN 0.927 nan 8.250 nan 0.000 0.530 178 T N -3.478 110.803 114.554 -0.455 0.000 2.883 178 T HA 0.339 4.712 4.350 0.039 0.000 0.296 178 T C 0.588 174.745 174.700 -0.906 0.000 1.117 178 T CA -0.833 60.995 62.100 -0.454 0.000 1.006 178 T CB 0.945 69.702 68.868 -0.185 0.000 1.191 178 T HN -0.080 nan 8.240 nan 0.000 0.508 179 F N 1.679 121.263 119.950 -0.611 0.000 2.171 179 F HA 0.148 4.692 4.527 0.029 0.000 0.300 179 F C 2.521 178.127 175.800 -0.323 0.000 1.090 179 F CA 1.835 59.570 58.000 -0.441 0.000 1.293 179 F CB -0.799 38.152 39.000 -0.083 0.000 1.013 179 F HN 0.802 nan 8.300 nan 0.000 0.486 180 A N -0.010 122.685 122.820 -0.208 0.000 1.883 180 A HA -0.268 4.076 4.320 0.039 0.000 0.217 180 A C 2.288 179.682 177.584 -0.317 0.000 1.186 180 A CA 1.934 53.846 52.037 -0.207 0.000 0.624 180 A CB -1.071 17.884 19.000 -0.074 0.000 0.822 180 A HN 0.573 nan 8.150 nan 0.000 0.444 181 E N -0.214 119.784 120.200 -0.337 0.000 2.072 181 E HA -0.115 4.259 4.350 0.039 0.000 0.191 181 E C 2.186 178.547 176.600 -0.398 0.000 0.985 181 E CA 0.952 57.166 56.400 -0.309 0.000 0.801 181 E CB -0.254 29.281 29.700 -0.275 0.000 0.750 181 E HN 0.526 nan 8.360 nan 0.000 0.452 182 A N 1.172 123.655 122.820 -0.562 0.000 1.908 182 A HA -0.193 4.150 4.320 0.039 0.000 0.218 182 A C 2.123 179.411 177.584 -0.493 0.000 1.181 182 A CA 1.353 53.076 52.037 -0.525 0.000 0.627 182 A CB -0.619 18.028 19.000 -0.588 0.000 0.818 182 A HN 0.376 nan 8.150 nan 0.000 0.445 183 L N -0.303 120.544 121.223 -0.626 0.000 2.156 183 L HA -0.027 4.336 4.340 0.039 0.000 0.208 183 L C 2.411 179.112 176.870 -0.281 0.000 1.095 183 L CA 2.188 56.738 54.840 -0.482 0.000 0.770 183 L CB -0.621 41.111 42.059 -0.545 0.000 0.914 183 L HN 0.507 nan 8.230 nan 0.000 0.439 184 R N -0.453 119.900 120.500 -0.245 0.000 2.075 184 R HA -0.112 4.251 4.340 0.039 0.000 0.232 184 R C 2.308 178.525 176.300 -0.138 0.000 1.126 184 R CA 1.738 57.755 56.100 -0.138 0.000 0.963 184 R CB -0.347 29.890 30.300 -0.106 0.000 0.858 184 R HN 0.408 nan 8.270 nan 0.000 0.435 185 I N 0.525 120.939 120.570 -0.260 0.000 2.163 185 I HA -0.209 3.984 4.170 0.039 0.000 0.243 185 I C 2.470 178.449 176.117 -0.231 0.000 1.085 185 I CA 1.619 62.668 61.300 -0.418 0.000 1.347 185 I CB -0.693 36.931 38.000 -0.626 0.000 1.044 185 I HN 0.464 nan 8.210 nan 0.000 0.408 186 G N 0.447 109.115 108.800 -0.220 0.000 2.440 186 G HA2 -0.308 3.676 3.960 0.039 0.000 0.218 186 G HA3 -0.308 3.676 3.960 0.039 0.000 0.218 186 G C 1.801 176.637 174.900 -0.107 0.000 1.154 186 G CA 1.191 46.197 45.100 -0.156 0.000 0.767 186 G HN 0.519 nan 8.290 nan 0.000 0.552 187 S N 0.431 116.055 115.700 -0.125 0.000 2.383 187 S HA -0.037 4.456 4.470 0.039 0.000 0.227 187 S C 1.987 176.510 174.600 -0.128 0.000 1.026 187 S CA 1.590 59.693 58.200 -0.162 0.000 0.981 187 S CB -0.309 62.849 63.200 -0.070 0.000 0.818 187 S HN 0.562 nan 8.310 nan 0.000 0.472 188 E N 0.832 121.066 120.200 0.056 0.000 2.051 188 E HA -0.075 4.298 4.350 0.039 0.000 0.192 188 E C 2.184 178.863 176.600 0.132 0.000 0.991 188 E CA 1.363 57.871 56.400 0.180 0.000 0.799 188 E CB -0.377 29.468 29.700 0.241 0.000 0.748 188 E HN 0.398 nan 8.360 nan 0.000 0.449 189 V N 0.827 120.808 119.914 0.113 0.000 2.343 189 V HA -0.284 3.859 4.120 0.039 0.000 0.247 189 V C 2.070 178.193 176.094 0.049 0.000 1.051 189 V CA 1.956 64.312 62.300 0.093 0.000 1.036 189 V CB -0.597 31.274 31.823 0.081 0.000 0.654 189 V HN 0.328 nan 8.190 nan 0.000 0.451 190 Y N 0.912 121.135 120.300 -0.128 0.000 2.128 190 Y HA -0.300 4.281 4.550 0.051 0.000 0.284 190 Y C 2.754 178.573 175.900 -0.136 0.000 1.154 190 Y CA 2.205 60.200 58.100 -0.175 0.000 1.149 190 Y CB -0.485 37.795 38.460 -0.299 0.000 0.976 190 Y HN 0.392 nan 8.280 nan 0.000 0.505 191 H N -0.325 118.753 119.070 0.013 0.000 2.387 191 H HA -0.134 4.443 4.556 0.034 0.000 0.299 191 H C 1.996 177.258 175.328 -0.110 0.000 1.090 191 H CA 1.401 57.398 56.048 -0.085 0.000 1.332 191 H CB -0.465 29.317 29.762 0.033 0.000 1.386 191 H HN 0.487 nan 8.280 nan 0.000 0.516 192 N N 0.689 119.417 118.700 0.046 0.000 2.142 192 N HA -0.110 4.653 4.740 0.039 0.000 0.186 192 N C 2.132 177.618 175.510 -0.040 0.000 1.023 192 N CA 0.479 53.535 53.050 0.010 0.000 0.852 192 N CB -0.189 38.311 38.487 0.021 0.000 0.998 192 N HN 0.185 nan 8.380 nan 0.000 0.424 193 L N 2.192 123.365 121.223 -0.083 0.000 2.083 193 L HA -0.114 4.250 4.340 0.039 0.000 0.209 193 L C 2.257 179.045 176.870 -0.137 0.000 1.083 193 L CA 1.731 56.511 54.840 -0.099 0.000 0.752 193 L CB -0.486 41.505 42.059 -0.113 0.000 0.899 193 L HN 0.001 nan 8.230 nan 0.000 0.433 194 K N -0.739 119.514 120.400 -0.245 0.000 1.985 194 K HA -0.176 4.168 4.320 0.039 0.000 0.210 194 K C 2.237 178.785 176.600 -0.086 0.000 1.047 194 K CA 1.783 57.940 56.287 -0.217 0.000 0.932 194 K CB -0.218 32.097 32.500 -0.308 0.000 0.716 194 K HN 0.604 nan 8.250 nan 0.000 0.439 195 S N 1.089 116.754 115.700 -0.060 0.000 2.368 195 S HA -0.156 4.337 4.470 0.039 0.000 0.225 195 S C 2.114 176.702 174.600 -0.021 0.000 1.030 195 S CA 1.116 59.299 58.200 -0.029 0.000 0.999 195 S CB -0.732 62.455 63.200 -0.021 0.000 0.844 195 S HN 0.301 nan 8.310 nan 0.000 0.459 196 L N 1.205 122.415 121.223 -0.021 0.000 2.079 196 L HA -0.112 4.251 4.340 0.039 0.000 0.210 196 L C 2.981 179.860 176.870 0.015 0.000 1.081 196 L CA 1.664 56.495 54.840 -0.014 0.000 0.752 196 L CB -1.221 40.832 42.059 -0.010 0.000 0.896 196 L HN 0.401 nan 8.230 nan 0.000 0.433 197 T N -0.588 113.999 114.554 0.055 0.000 2.777 197 T HA -0.167 4.207 4.350 0.039 0.000 0.266 197 T C 1.902 176.699 174.700 0.163 0.000 1.040 197 T CA 1.210 63.421 62.100 0.185 0.000 1.141 197 T CB -0.020 68.900 68.868 0.087 0.000 0.868 197 T HN 0.295 nan 8.240 nan 0.000 0.444 198 K N 0.921 121.356 120.400 0.058 0.000 2.097 198 K HA -0.029 4.314 4.320 0.039 0.000 0.205 198 K C 2.340 178.947 176.600 0.012 0.000 1.050 198 K CA 1.006 57.316 56.287 0.039 0.000 0.938 198 K CB -0.054 32.453 32.500 0.012 0.000 0.718 198 K HN 0.220 nan 8.250 nan 0.000 0.442 199 K N 1.248 121.637 120.400 -0.018 0.000 2.103 199 K HA -0.090 4.253 4.320 0.039 0.000 0.204 199 K C 1.953 178.493 176.600 -0.101 0.000 1.052 199 K CA 1.164 57.421 56.287 -0.049 0.000 0.945 199 K CB 0.180 32.649 32.500 -0.051 0.000 0.722 199 K HN 0.004 nan 8.250 nan 0.000 0.443 200 R N -1.388 119.007 120.500 -0.175 0.000 2.140 200 R HA -0.003 4.360 4.340 0.039 0.000 0.213 200 R C 1.300 177.289 176.300 -0.519 0.000 1.059 200 R CA 0.990 56.851 56.100 -0.398 0.000 1.000 200 R CB 0.127 30.059 30.300 -0.614 0.000 0.910 200 R HN 0.257 nan 8.270 nan 0.000 0.455 201 Y N -0.833 119.448 120.300 -0.032 0.000 2.483 201 Y HA 0.378 4.952 4.550 0.039 0.000 0.258 201 Y C 0.901 176.786 175.900 -0.024 0.000 1.083 201 Y CA 0.310 58.392 58.100 -0.030 0.000 1.283 201 Y CB 1.265 39.703 38.460 -0.036 0.000 1.178 201 Y HN 0.141 nan 8.280 nan 0.000 0.515 202 G N -0.200 108.661 108.800 0.102 0.000 2.484 202 G HA2 0.174 4.158 3.960 0.039 0.000 0.685 202 G HA3 0.174 4.158 3.960 0.039 0.000 0.685 202 G C 0.621 175.551 174.900 0.051 0.000 1.294 202 G CA -0.470 44.664 45.100 0.057 0.000 0.879 202 G HN 0.387 nan 8.290 nan 0.000 0.646 203 A N 0.623 123.460 122.820 0.029 0.000 1.903 203 A HA -0.019 4.324 4.320 0.039 0.000 0.219 203 A C 2.907 180.505 177.584 0.024 0.000 1.191 203 A CA 3.440 55.490 52.037 0.022 0.000 0.638 203 A CB -1.027 17.982 19.000 0.015 0.000 0.823 203 A HN 2.289 nan 8.150 nan 0.000 0.451 204 S N -0.493 115.222 115.700 0.025 0.000 2.407 204 S HA -0.141 4.352 4.470 0.039 0.000 0.235 204 S C 2.047 176.657 174.600 0.017 0.000 1.036 204 S CA 1.770 59.982 58.200 0.020 0.000 1.013 204 S CB -0.506 62.705 63.200 0.019 0.000 0.820 204 S HN 0.961 nan 8.310 nan 0.000 0.476 205 A N 0.430 123.265 122.820 0.026 0.000 2.015 205 A HA 0.189 4.532 4.320 0.039 0.000 0.219 205 A C 2.269 179.853 177.584 0.000 0.000 1.163 205 A CA 1.491 53.531 52.037 0.006 0.000 0.646 205 A CB -1.346 17.683 19.000 0.048 0.000 0.806 205 A HN 0.635 nan 8.150 nan 0.000 0.448 206 G N 0.076 108.884 108.800 0.014 0.000 2.471 206 G HA2 -0.118 3.866 3.960 0.039 0.000 0.219 206 G HA3 -0.118 3.866 3.960 0.039 0.000 0.219 206 G C 0.573 175.482 174.900 0.015 0.000 1.125 206 G CA 0.012 45.114 45.100 0.004 0.000 0.775 206 G HN 0.498 nan 8.290 nan 0.000 0.548 207 N N 0.336 119.049 118.700 0.021 0.000 2.395 207 N HA 0.211 4.974 4.740 0.039 0.000 0.246 207 N C 0.376 175.910 175.510 0.041 0.000 1.246 207 N CA 0.094 53.163 53.050 0.032 0.000 0.879 207 N CB 1.588 40.091 38.487 0.027 0.000 1.098 207 N HN 0.163 nan 8.380 nan 0.000 0.444 208 V N -1.573 118.377 119.914 0.059 0.000 2.713 208 V HA 0.849 4.992 4.120 0.039 0.000 0.307 208 V C 0.949 177.070 176.094 0.045 0.000 1.052 208 V CA -0.827 61.516 62.300 0.071 0.000 0.967 208 V CB 1.094 32.982 31.823 0.108 0.000 1.019 208 V HN 0.589 nan 8.190 nan 0.000 0.459 209 G N 1.321 110.138 108.800 0.029 0.000 2.535 209 G HA2 0.281 4.264 3.960 0.039 0.000 0.282 209 G HA3 0.281 4.264 3.960 0.039 0.000 0.282 209 G C 0.248 175.129 174.900 -0.030 0.000 1.350 209 G CA 0.019 45.114 45.100 -0.008 0.000 1.039 209 G HN 0.778 nan 8.290 nan 0.000 0.509 210 D N -0.407 119.942 120.400 -0.086 0.000 2.190 210 D HA -0.096 4.568 4.640 0.039 0.000 0.200 210 D C 1.757 178.022 176.300 -0.059 0.000 0.992 210 D CA 1.229 55.188 54.000 -0.067 0.000 0.854 210 D CB 0.210 40.958 40.800 -0.088 0.000 0.936 210 D HN 0.612 nan 8.370 nan 0.000 0.462 211 E N -1.120 119.035 120.200 -0.076 0.000 2.465 211 E HA 0.289 4.662 4.350 0.039 0.000 0.195 211 E C 1.058 177.671 176.600 0.021 0.000 1.028 211 E CA 0.160 56.559 56.400 -0.001 0.000 0.899 211 E CB 0.715 30.435 29.700 0.033 0.000 1.032 211 E HN 0.258 nan 8.360 nan 0.000 0.468 212 G N 0.891 109.701 108.800 0.017 0.000 2.195 212 G HA2 -0.252 3.731 3.960 0.039 0.000 0.246 212 G HA3 -0.252 3.731 3.960 0.039 0.000 0.246 212 G C 0.575 175.542 174.900 0.111 0.000 0.984 212 G CA -0.219 44.899 45.100 0.031 0.000 0.633 212 G HN 0.473 nan 8.290 nan 0.000 0.525 213 G N -0.374 108.490 108.800 0.107 0.000 2.537 213 G HA2 0.676 4.660 3.960 0.039 0.000 0.273 213 G HA3 0.676 4.660 3.960 0.039 0.000 0.273 213 G C 0.651 175.634 174.900 0.138 0.000 1.189 213 G CA 0.326 45.536 45.100 0.185 0.000 0.881 213 G HN 1.526 nan 8.290 nan 0.000 0.535 214 V N -1.567 118.411 119.914 0.108 0.000 3.003 214 V HA 0.659 4.802 4.120 0.039 0.000 0.305 214 V C 0.659 176.746 176.094 -0.011 0.000 1.078 214 V CA -0.211 62.101 62.300 0.020 0.000 1.083 214 V CB 1.301 33.097 31.823 -0.045 0.000 1.039 214 V HN 1.308 nan 8.190 nan 0.000 0.481 215 A N 3.756 126.555 122.820 -0.035 0.000 3.258 215 A HA 0.634 4.977 4.320 0.039 0.000 0.318 215 A C -1.982 175.534 177.584 -0.112 0.000 0.990 215 A CA -1.191 50.815 52.037 -0.052 0.000 0.885 215 A CB -0.177 18.820 19.000 -0.004 0.000 1.090 215 A HN 0.826 nan 8.150 nan 0.000 0.479 216 P HA 0.170 nan 4.420 nan 0.000 0.274 216 P C -0.672 176.422 177.300 -0.343 0.000 1.231 216 P CA -0.306 62.572 63.100 -0.371 0.000 0.790 216 P CB 0.714 31.951 31.700 -0.771 0.000 0.951 217 N N 1.434 119.966 118.700 -0.280 0.000 2.549 217 N HA 0.212 4.976 4.740 0.039 0.000 0.267 217 N C -0.097 175.290 175.510 -0.205 0.000 1.182 217 N CA 0.143 53.088 53.050 -0.175 0.000 1.019 217 N CB -0.768 37.672 38.487 -0.078 0.000 1.380 217 N HN 0.349 nan 8.380 nan 0.000 0.505 218 I N 0.908 121.337 120.570 -0.234 0.000 2.488 218 I HA 0.148 4.342 4.170 0.039 0.000 0.299 218 I C 1.159 177.214 176.117 -0.103 0.000 0.984 218 I CA -0.698 60.489 61.300 -0.188 0.000 1.250 218 I CB 1.720 39.561 38.000 -0.264 0.000 1.389 218 I HN 0.282 nan 8.210 nan 0.000 0.488 219 Q N 2.028 121.793 119.800 -0.059 0.000 2.304 219 Q HA 0.092 4.455 4.340 0.039 0.000 0.204 219 Q C 0.622 176.600 176.000 -0.036 0.000 0.936 219 Q CA 0.852 56.631 55.803 -0.040 0.000 0.878 219 Q CB 0.282 29.011 28.738 -0.016 0.000 0.983 219 Q HN 0.845 nan 8.270 nan 0.000 0.516 220 T N -3.459 111.075 114.554 -0.034 0.000 2.924 220 T HA 0.704 5.078 4.350 0.039 0.000 0.291 220 T C 0.898 175.576 174.700 -0.036 0.000 1.045 220 T CA -0.204 61.885 62.100 -0.019 0.000 1.015 220 T CB 1.877 70.747 68.868 0.004 0.000 1.103 220 T HN 0.018 nan 8.240 nan 0.000 0.496 221 A N 0.722 123.556 122.820 0.022 0.000 1.930 221 A HA 0.004 4.348 4.320 0.039 0.000 0.217 221 A C 1.998 179.552 177.584 -0.049 0.000 1.175 221 A CA 1.566 53.648 52.037 0.076 0.000 0.627 221 A CB -1.013 18.127 19.000 0.233 0.000 0.815 221 A HN 0.921 nan 8.150 nan 0.000 0.443 222 E N 0.037 120.233 120.200 -0.005 0.000 2.058 222 E HA -0.206 4.167 4.350 0.039 0.000 0.194 222 E C 1.917 178.489 176.600 -0.046 0.000 0.997 222 E CA 1.424 57.828 56.400 0.008 0.000 0.801 222 E CB -0.286 29.503 29.700 0.148 0.000 0.746 222 E HN 0.789 nan 8.360 nan 0.000 0.450 223 E N 0.164 120.342 120.200 -0.037 0.000 2.085 223 E HA -0.229 4.145 4.350 0.039 0.000 0.194 223 E C 1.997 178.531 176.600 -0.110 0.000 0.994 223 E CA 1.107 57.489 56.400 -0.031 0.000 0.801 223 E CB -0.109 29.585 29.700 -0.009 0.000 0.743 223 E HN 0.273 nan 8.360 nan 0.000 0.453 224 A N 0.847 123.511 122.820 -0.259 0.000 1.898 224 A HA -0.136 4.207 4.320 0.039 0.000 0.216 224 A C 2.190 179.544 177.584 -0.383 0.000 1.181 224 A CA 1.024 52.792 52.037 -0.448 0.000 0.620 224 A CB -0.604 17.821 19.000 -0.958 0.000 0.819 224 A HN 0.271 nan 8.150 nan 0.000 0.442 225 L N -0.409 120.585 121.223 -0.381 0.000 2.083 225 L HA -0.181 4.183 4.340 0.039 0.000 0.209 225 L C 1.998 178.735 176.870 -0.222 0.000 1.083 225 L CA 1.329 55.928 54.840 -0.401 0.000 0.752 225 L CB -0.554 40.917 42.059 -0.980 0.000 0.899 225 L HN 0.321 nan 8.230 nan 0.000 0.433 226 D N -0.062 120.281 120.400 -0.095 0.000 2.144 226 D HA -0.172 4.491 4.640 0.039 0.000 0.199 226 D C 2.091 178.417 176.300 0.043 0.000 0.984 226 D CA 1.067 55.122 54.000 0.092 0.000 0.834 226 D CB -0.057 40.815 40.800 0.120 0.000 0.955 226 D HN 0.177 nan 8.370 nan 0.000 0.465 227 L N 0.922 122.144 121.223 -0.002 0.000 2.046 227 L HA -0.087 4.276 4.340 0.039 0.000 0.208 227 L C 2.115 178.987 176.870 0.003 0.000 1.077 227 L CA 1.327 56.175 54.840 0.013 0.000 0.747 227 L CB -0.505 41.568 42.059 0.023 0.000 0.896 227 L HN -0.050 nan 8.230 nan 0.000 0.432 228 I N -1.417 119.141 120.570 -0.021 0.000 2.226 228 I HA -0.268 3.926 4.170 0.039 0.000 0.245 228 I C 2.315 178.453 176.117 0.036 0.000 1.100 228 I CA 1.164 62.467 61.300 0.005 0.000 1.374 228 I CB -0.327 37.680 38.000 0.011 0.000 1.057 228 I HN 0.107 nan 8.210 nan 0.000 0.413 229 V N 0.665 120.613 119.914 0.057 0.000 2.343 229 V HA -0.289 3.854 4.120 0.039 0.000 0.247 229 V C 2.028 178.156 176.094 0.058 0.000 1.051 229 V CA 1.932 64.282 62.300 0.084 0.000 1.036 229 V CB -0.676 31.232 31.823 0.142 0.000 0.654 229 V HN 0.408 nan 8.190 nan 0.000 0.451 230 D N 0.417 120.844 120.400 0.046 0.000 2.178 230 D HA -0.115 4.549 4.640 0.039 0.000 0.201 230 D C 2.204 178.515 176.300 0.019 0.000 0.980 230 D CA 1.572 55.589 54.000 0.028 0.000 0.842 230 D CB -0.182 40.630 40.800 0.020 0.000 0.948 230 D HN 0.468 nan 8.370 nan 0.000 0.472 231 A N 0.750 123.582 122.820 0.020 0.000 1.898 231 A HA -0.101 4.242 4.320 0.039 0.000 0.216 231 A C 2.359 179.961 177.584 0.030 0.000 1.181 231 A CA 0.711 52.758 52.037 0.017 0.000 0.620 231 A CB -0.606 18.401 19.000 0.011 0.000 0.819 231 A HN 0.164 nan 8.150 nan 0.000 0.442 232 I N -0.291 120.305 120.570 0.044 0.000 2.226 232 I HA -0.277 3.917 4.170 0.039 0.000 0.245 232 I C 2.433 178.571 176.117 0.036 0.000 1.100 232 I CA 1.528 62.867 61.300 0.064 0.000 1.374 232 I CB -0.266 37.776 38.000 0.069 0.000 1.057 232 I HN 0.276 nan 8.210 nan 0.000 0.413 233 K N 0.977 121.390 120.400 0.022 0.000 2.057 233 K HA -0.092 4.251 4.320 0.039 0.000 0.206 233 K C 2.304 178.887 176.600 -0.029 0.000 1.050 233 K CA 1.477 57.764 56.287 -0.001 0.000 0.935 233 K CB -0.308 32.197 32.500 0.009 0.000 0.715 233 K HN 0.293 nan 8.250 nan 0.000 0.439 234 A N 1.718 124.527 122.820 -0.019 0.000 1.933 234 A HA -0.108 4.236 4.320 0.039 0.000 0.218 234 A C 2.349 179.899 177.584 -0.057 0.000 1.175 234 A CA 1.842 53.861 52.037 -0.030 0.000 0.628 234 A CB -0.550 18.441 19.000 -0.015 0.000 0.814 234 A HN 0.340 nan 8.150 nan 0.000 0.444 235 A N -1.796 120.987 122.820 -0.061 0.000 2.119 235 A HA 0.367 4.711 4.320 0.039 0.000 0.217 235 A C 1.856 179.210 177.584 -0.383 0.000 1.153 235 A CA 1.397 53.360 52.037 -0.123 0.000 0.692 235 A CB -0.909 18.106 19.000 0.025 0.000 0.799 235 A HN 1.978 nan 8.150 nan 0.000 0.458 236 G N -1.468 107.154 108.800 -0.298 0.000 2.165 236 G HA2 -0.192 3.792 3.960 0.039 0.000 0.226 236 G HA3 -0.192 3.792 3.960 0.039 0.000 0.226 236 G C 0.060 174.711 174.900 -0.414 0.000 1.035 236 G CA 0.313 45.220 45.100 -0.322 0.000 0.744 236 G HN 0.658 nan 8.290 nan 0.000 0.501 237 H N 0.489 119.559 119.070 -0.001 0.000 2.492 237 H HA 0.226 4.806 4.556 0.039 0.000 0.264 237 H C 0.197 175.526 175.328 0.002 0.000 1.150 237 H CA -0.269 55.777 56.048 -0.004 0.000 0.962 237 H CB 0.073 29.827 29.762 -0.013 0.000 1.766 237 H HN 0.530 nan 8.280 nan 0.000 0.589 238 D N 0.103 120.546 120.400 0.072 0.000 2.525 238 D HA 0.223 4.887 4.640 0.039 0.000 0.235 238 D C 1.590 177.927 176.300 0.060 0.000 1.137 238 D CA 1.514 55.548 54.000 0.056 0.000 0.868 238 D CB 0.611 41.429 40.800 0.030 0.000 1.180 238 D HN 0.451 nan 8.370 nan 0.000 0.465 239 G N 1.789 110.622 108.800 0.055 0.000 2.245 239 G HA2 -0.430 3.553 3.960 0.039 0.000 0.264 239 G HA3 -0.430 3.553 3.960 0.039 0.000 0.264 239 G C 1.060 175.990 174.900 0.050 0.000 0.985 239 G CA 0.466 45.596 45.100 0.050 0.000 0.625 239 G HN 0.536 nan 8.290 nan 0.000 0.536 240 K N -0.505 119.929 120.400 0.056 0.000 2.361 240 K HA 0.430 4.773 4.320 0.039 0.000 0.194 240 K C 0.265 176.866 176.600 0.002 0.000 1.032 240 K CA 0.492 56.801 56.287 0.037 0.000 1.048 240 K CB 1.159 33.682 32.500 0.039 0.000 0.842 240 K HN 0.276 nan 8.250 nan 0.000 0.526 241 V N 2.360 122.280 119.914 0.009 0.000 2.487 241 V HA 0.270 4.413 4.120 0.039 0.000 0.298 241 V C -0.282 175.801 176.094 -0.019 0.000 1.028 241 V CA -0.990 61.292 62.300 -0.030 0.000 0.860 241 V CB 1.728 33.541 31.823 -0.017 0.000 0.991 241 V HN -0.013 nan 8.190 nan 0.000 0.427 242 K N 3.671 124.030 120.400 -0.067 0.000 2.280 242 K HA 0.718 5.061 4.320 0.039 0.000 0.234 242 K C -0.762 175.809 176.600 -0.048 0.000 1.028 242 K CA -0.745 55.520 56.287 -0.036 0.000 0.882 242 K CB 2.582 35.058 32.500 -0.040 0.000 1.194 242 K HN 0.480 nan 8.250 nan 0.000 0.458 243 I N -0.043 120.536 120.570 0.015 0.000 2.562 243 I HA 0.474 4.668 4.170 0.039 0.000 0.301 243 I C 0.446 176.603 176.117 0.068 0.000 1.003 243 I CA -0.846 60.478 61.300 0.040 0.000 1.127 243 I CB 2.195 40.240 38.000 0.076 0.000 1.304 243 I HN 0.567 nan 8.210 nan 0.000 0.446 244 G N 4.948 113.802 108.800 0.089 0.000 2.533 244 G HA2 0.827 4.811 3.960 0.039 0.000 0.304 244 G HA3 0.827 4.811 3.960 0.039 0.000 0.304 244 G C -1.371 173.497 174.900 -0.052 0.000 1.263 244 G CA -0.534 44.629 45.100 0.104 0.000 0.964 244 G HN 0.418 nan 8.290 nan 0.000 0.479 245 L N 0.375 121.508 121.223 -0.149 0.000 2.409 245 L HA 0.513 4.876 4.340 0.039 0.000 0.262 245 L C -1.542 175.173 176.870 -0.258 0.000 0.992 245 L CA -0.957 53.700 54.840 -0.305 0.000 0.817 245 L CB 2.898 44.705 42.059 -0.420 0.000 1.350 245 L HN 0.464 nan 8.230 nan 0.000 0.411 246 D N 0.414 120.662 120.400 -0.254 0.000 2.375 246 D HA 0.264 4.927 4.640 0.039 0.000 0.259 246 D C 0.404 176.608 176.300 -0.161 0.000 1.235 246 D CA -0.431 53.468 54.000 -0.168 0.000 0.924 246 D CB 1.333 42.089 40.800 -0.074 0.000 1.143 246 D HN 0.504 nan 8.370 nan 0.000 0.529 247 C N 2.592 121.768 119.300 -0.207 0.000 2.435 247 C HA 0.239 4.723 4.460 0.039 0.000 0.279 247 C C 1.800 176.760 174.990 -0.049 0.000 1.321 247 C CA 0.489 59.448 59.018 -0.099 0.000 1.752 247 C CB -1.263 26.371 27.740 -0.176 0.000 1.959 247 C HN 0.880 nan 8.230 nan 0.000 0.500 248 A N 1.408 124.146 122.820 -0.136 0.000 2.704 248 A HA -0.252 4.091 4.320 0.039 0.000 0.299 248 A C 1.694 179.049 177.584 -0.381 0.000 1.507 248 A CA 0.990 52.932 52.037 -0.159 0.000 0.776 248 A CB -1.907 17.053 19.000 -0.066 0.000 1.027 248 A HN 1.099 nan 8.150 nan 0.000 0.475 249 S N -0.772 114.607 115.700 -0.536 0.000 2.407 249 S HA -0.238 4.256 4.470 0.039 0.000 0.235 249 S C 1.752 175.788 174.600 -0.940 0.000 1.036 249 S CA 1.812 59.341 58.200 -1.118 0.000 1.013 249 S CB -0.741 62.118 63.200 -0.567 0.000 0.820 249 S HN 1.171 nan 8.310 nan 0.000 0.476 250 S N 1.552 116.976 115.700 -0.461 0.000 2.420 250 S HA -0.101 4.393 4.470 0.039 0.000 0.237 250 S C 1.850 176.243 174.600 -0.344 0.000 1.023 250 S CA 1.202 59.229 58.200 -0.288 0.000 0.991 250 S CB -0.401 62.698 63.200 -0.167 0.000 0.792 250 S HN 0.531 nan 8.310 nan 0.000 0.488 251 E N 0.824 120.720 120.200 -0.506 0.000 2.150 251 E HA -0.081 4.293 4.350 0.039 0.000 0.193 251 E C 0.957 177.148 176.600 -0.682 0.000 0.985 251 E CA 0.810 56.922 56.400 -0.481 0.000 0.814 251 E CB -0.116 29.345 29.700 -0.399 0.000 0.752 251 E HN 0.828 nan 8.360 nan 0.000 0.466 252 F N -1.959 117.610 119.950 -0.635 0.000 2.791 252 F HA 0.348 4.898 4.527 0.038 0.000 0.308 252 F C -0.103 175.496 175.800 -0.336 0.000 1.138 252 F CA -1.284 56.295 58.000 -0.702 0.000 1.294 252 F CB -0.479 37.994 39.000 -0.877 0.000 0.975 252 F HN -0.284 nan 8.300 nan 0.000 0.512 253 F N 3.776 123.439 119.950 -0.478 0.000 2.350 253 F HA 0.614 5.164 4.527 0.039 0.000 0.365 253 F C -0.462 175.116 175.800 -0.370 0.000 1.122 253 F CA -1.113 56.554 58.000 -0.554 0.000 1.139 253 F CB 0.467 39.111 39.000 -0.593 0.000 1.220 253 F HN -0.002 nan 8.300 nan 0.000 0.499 254 K N 4.600 124.588 120.400 -0.687 0.000 2.468 254 K HA 0.297 4.640 4.320 0.039 0.000 0.252 254 K C -0.898 175.483 176.600 -0.365 0.000 0.932 254 K CA -0.985 55.007 56.287 -0.492 0.000 0.794 254 K CB 1.917 34.204 32.500 -0.355 0.000 1.241 254 K HN 0.477 nan 8.250 nan 0.000 0.428 255 D N 1.410 121.647 120.400 -0.271 0.000 2.701 255 D HA -0.195 4.469 4.640 0.039 0.000 0.235 255 D C 0.801 176.975 176.300 -0.210 0.000 1.155 255 D CA 1.961 55.880 54.000 -0.136 0.000 0.649 255 D CB -0.901 39.948 40.800 0.082 0.000 1.050 255 D HN 1.028 nan 8.370 nan 0.000 0.425 256 G N -1.136 107.334 108.800 -0.549 0.000 2.189 256 G HA2 -0.395 3.588 3.960 0.039 0.000 0.267 256 G HA3 -0.395 3.588 3.960 0.039 0.000 0.267 256 G C 0.445 175.279 174.900 -0.109 0.000 0.975 256 G CA 0.917 45.821 45.100 -0.326 0.000 0.644 256 G HN 0.541 nan 8.290 nan 0.000 0.537 257 K N -1.351 118.907 120.400 -0.236 0.000 2.395 257 K HA 0.665 5.008 4.320 0.039 0.000 0.245 257 K C -1.205 175.337 176.600 -0.097 0.000 1.017 257 K CA -1.002 55.333 56.287 0.081 0.000 0.852 257 K CB 1.377 34.063 32.500 0.311 0.000 1.311 257 K HN 0.049 nan 8.250 nan 0.000 0.452 258 Y N 0.563 121.015 120.300 0.254 0.000 2.334 258 Y HA 0.158 4.731 4.550 0.038 0.000 0.336 258 Y C -0.461 175.428 175.900 -0.018 0.000 0.960 258 Y CA -0.863 57.379 58.100 0.237 0.000 1.164 258 Y CB 1.278 39.943 38.460 0.341 0.000 1.155 258 Y HN 0.458 nan 8.280 nan 0.000 0.478 259 D N 3.522 123.818 120.400 -0.174 0.000 2.443 259 D HA 0.185 4.848 4.640 0.039 0.000 0.221 259 D C 0.003 176.157 176.300 -0.243 0.000 1.097 259 D CA -0.263 53.431 54.000 -0.510 0.000 0.865 259 D CB 0.974 41.030 40.800 -1.241 0.000 1.034 259 D HN 0.405 nan 8.370 nan 0.000 0.511 260 L N 2.894 123.981 121.223 -0.226 0.000 2.622 260 L HA 0.133 4.497 4.340 0.039 0.000 0.233 260 L C 0.988 177.804 176.870 -0.091 0.000 1.156 260 L CA 0.775 55.440 54.840 -0.291 0.000 0.866 260 L CB -0.351 41.568 42.059 -0.234 0.000 0.980 260 L HN 0.395 nan 8.230 nan 0.000 0.448 261 D N -1.620 118.772 120.400 -0.013 0.000 2.819 261 D HA 0.005 4.668 4.640 0.039 0.000 0.326 261 D C 1.385 177.693 176.300 0.013 0.000 1.408 261 D CA -0.347 53.653 54.000 0.000 0.000 0.811 261 D CB -0.025 40.804 40.800 0.049 0.000 1.148 261 D HN 0.235 nan 8.370 nan 0.000 0.457 262 F N -0.523 119.356 119.950 -0.119 0.000 2.771 262 F HA 0.264 4.814 4.527 0.037 0.000 0.299 262 F C 1.529 177.315 175.800 -0.023 0.000 1.177 262 F CA 0.266 58.215 58.000 -0.086 0.000 1.450 262 F CB 0.111 39.070 39.000 -0.069 0.000 1.114 262 F HN -0.123 nan 8.300 nan 0.000 0.587 263 K N 0.512 120.536 120.400 -0.627 0.000 2.356 263 K HA 0.000 4.344 4.320 0.039 0.000 0.195 263 K C 0.086 176.558 176.600 -0.213 0.000 1.037 263 K CA -0.051 55.917 56.287 -0.532 0.000 1.014 263 K CB -0.024 32.144 32.500 -0.554 0.000 0.815 263 K HN 0.228 nan 8.250 nan 0.000 0.507 264 N N 1.159 119.787 118.700 -0.120 0.000 2.422 264 N HA 0.074 4.838 4.740 0.039 0.000 0.266 264 N C -1.840 173.681 175.510 0.018 0.000 1.007 264 N CA -1.947 51.081 53.050 -0.037 0.000 0.941 264 N CB 1.422 39.903 38.487 -0.010 0.000 1.115 264 N HN -0.153 nan 8.380 nan 0.000 0.492 265 P HA -0.128 nan 4.420 nan 0.000 0.225 265 P C 0.008 177.348 177.300 0.067 0.000 1.148 265 P CA 1.013 64.141 63.100 0.046 0.000 0.779 265 P CB 0.293 32.008 31.700 0.026 0.000 0.780 266 N N 0.076 118.810 118.700 0.057 0.000 2.279 266 N HA 0.011 4.774 4.740 0.039 0.000 0.226 266 N C -0.151 175.410 175.510 0.086 0.000 1.126 266 N CA -0.118 52.966 53.050 0.057 0.000 0.846 266 N CB 0.121 38.627 38.487 0.032 0.000 1.050 266 N HN -0.096 nan 8.380 nan 0.000 0.502 267 S N 0.955 116.741 115.700 0.143 0.000 2.593 267 S HA -0.149 4.344 4.470 0.039 0.000 0.300 267 S C -0.075 174.661 174.600 0.226 0.000 1.267 267 S CA -0.070 58.267 58.200 0.229 0.000 1.065 267 S CB 0.270 63.690 63.200 0.366 0.000 0.807 267 S HN 0.296 nan 8.310 nan 0.000 0.499 268 D N 3.766 124.270 120.400 0.174 0.000 2.348 268 D HA 0.139 4.803 4.640 0.039 0.000 0.259 268 D C 1.014 177.247 176.300 -0.111 0.000 1.296 268 D CA 0.155 54.179 54.000 0.041 0.000 0.931 268 D CB 0.482 41.307 40.800 0.041 0.000 1.067 268 D HN 0.566 nan 8.370 nan 0.000 0.503 269 K N 1.203 121.326 120.400 -0.463 0.000 2.281 269 K HA -0.130 4.213 4.320 0.039 0.000 0.203 269 K C 1.697 177.884 176.600 -0.689 0.000 1.046 269 K CA 1.194 56.745 56.287 -1.225 0.000 0.938 269 K CB 0.034 31.915 32.500 -1.033 0.000 0.737 269 K HN 0.431 nan 8.250 nan 0.000 0.458 270 S N 0.382 115.900 115.700 -0.304 0.000 2.607 270 S HA 0.032 4.525 4.470 0.039 0.000 0.224 270 S C 1.325 175.906 174.600 -0.032 0.000 0.969 270 S CA 0.463 58.578 58.200 -0.142 0.000 0.927 270 S CB 0.149 63.295 63.200 -0.089 0.000 0.772 270 S HN 0.170 nan 8.310 nan 0.000 0.533 271 K N -0.260 120.157 120.400 0.028 0.000 2.374 271 K HA 0.151 4.494 4.320 0.039 0.000 0.202 271 K C -0.804 175.977 176.600 0.302 0.000 1.040 271 K CA -0.428 55.946 56.287 0.145 0.000 1.085 271 K CB 0.239 32.823 32.500 0.139 0.000 0.873 271 K HN 0.359 nan 8.250 nan 0.000 0.539 272 W N 2.438 123.766 121.300 0.048 0.000 2.264 272 W HA 0.092 4.776 4.660 0.041 0.000 0.331 272 W C 0.671 177.248 176.519 0.098 0.000 1.364 272 W CA -0.638 56.752 57.345 0.075 0.000 1.253 272 W CB -0.321 29.178 29.460 0.066 0.000 1.215 272 W HN -0.058 nan 8.180 nan 0.000 0.561 273 L N 3.073 124.489 121.223 0.322 0.000 2.456 273 L HA 0.390 4.753 4.340 0.039 0.000 0.257 273 L C 1.224 178.302 176.870 0.348 0.000 1.162 273 L CA -0.451 54.543 54.840 0.256 0.000 0.808 273 L CB 0.488 42.637 42.059 0.151 0.000 1.136 273 L HN 0.452 nan 8.230 nan 0.000 0.466 274 T N -2.169 112.554 114.554 0.282 0.000 2.937 274 T HA 0.366 4.740 4.350 0.039 0.000 0.283 274 T C 1.149 176.047 174.700 0.329 0.000 1.012 274 T CA -0.190 62.105 62.100 0.325 0.000 0.997 274 T CB 1.522 70.516 68.868 0.211 0.000 1.136 274 T HN 0.655 nan 8.240 nan 0.000 0.551 275 G N 1.106 110.118 108.800 0.354 0.000 2.586 275 G HA2 -0.135 3.848 3.960 0.039 0.000 0.218 275 G HA3 -0.135 3.848 3.960 0.039 0.000 0.218 275 G C -0.927 174.080 174.900 0.178 0.000 1.216 275 G CA 1.076 46.322 45.100 0.244 0.000 0.786 275 G HN 0.667 nan 8.290 nan 0.000 0.583 276 P HA -0.053 nan 4.420 nan 0.000 0.216 276 P C 1.964 179.386 177.300 0.203 0.000 1.150 276 P CA 1.279 64.513 63.100 0.224 0.000 0.837 276 P CB -0.045 31.709 31.700 0.090 0.000 0.786 277 Q N -1.191 118.694 119.800 0.140 0.000 2.119 277 Q HA -0.129 4.234 4.340 0.039 0.000 0.201 277 Q C 2.021 178.020 176.000 -0.001 0.000 0.972 277 Q CA 0.903 56.760 55.803 0.090 0.000 0.847 277 Q CB -0.735 28.059 28.738 0.094 0.000 0.903 277 Q HN 0.186 nan 8.270 nan 0.000 0.433 278 L N 0.701 121.891 121.223 -0.054 0.000 2.093 278 L HA -0.069 4.294 4.340 0.039 0.000 0.208 278 L C 2.148 178.703 176.870 -0.526 0.000 1.085 278 L CA 1.814 56.432 54.840 -0.370 0.000 0.755 278 L CB -0.752 41.012 42.059 -0.492 0.000 0.904 278 L HN 0.101 nan 8.230 nan 0.000 0.435 279 A N -0.780 121.979 122.820 -0.101 0.000 1.902 279 A HA -0.229 4.114 4.320 0.039 0.000 0.217 279 A C 2.005 179.661 177.584 0.120 0.000 1.181 279 A CA 1.889 53.934 52.037 0.014 0.000 0.623 279 A CB -0.824 18.415 19.000 0.398 0.000 0.818 279 A HN 0.537 nan 8.150 nan 0.000 0.443 280 D N -0.469 120.051 120.400 0.200 0.000 2.149 280 D HA -0.149 4.515 4.640 0.039 0.000 0.198 280 D C 1.810 178.182 176.300 0.120 0.000 0.990 280 D CA 1.377 55.521 54.000 0.240 0.000 0.839 280 D CB -0.275 40.615 40.800 0.150 0.000 0.948 280 D HN 0.370 nan 8.370 nan 0.000 0.460 281 L N 0.200 121.382 121.223 -0.068 0.000 2.027 281 L HA -0.166 4.197 4.340 0.039 0.000 0.206 281 L C 2.072 178.911 176.870 -0.052 0.000 1.074 281 L CA 1.486 56.254 54.840 -0.119 0.000 0.745 281 L CB -0.775 41.109 42.059 -0.292 0.000 0.898 281 L HN -0.051 nan 8.230 nan 0.000 0.433 282 Y N -0.585 119.652 120.300 -0.104 0.000 2.181 282 Y HA -0.227 4.347 4.550 0.040 0.000 0.288 282 Y C 2.899 178.817 175.900 0.030 0.000 1.146 282 Y CA 1.467 59.491 58.100 -0.126 0.000 1.164 282 Y CB -1.192 37.046 38.460 -0.370 0.000 0.982 282 Y HN 0.321 nan 8.280 nan 0.000 0.515 283 H N -0.353 118.908 119.070 0.318 0.000 2.353 283 H HA -0.157 4.423 4.556 0.040 0.000 0.298 283 H C 2.437 177.852 175.328 0.145 0.000 1.103 283 H CA 1.899 58.083 56.048 0.226 0.000 1.293 283 H CB -0.678 29.193 29.762 0.182 0.000 1.372 283 H HN 0.413 nan 8.280 nan 0.000 0.501 284 S N 0.559 116.407 115.700 0.247 0.000 2.402 284 S HA -0.056 4.438 4.470 0.039 0.000 0.229 284 S C 2.371 177.074 174.600 0.173 0.000 1.021 284 S CA 0.618 58.916 58.200 0.163 0.000 0.974 284 S CB -0.674 62.599 63.200 0.121 0.000 0.800 284 S HN 0.264 nan 8.310 nan 0.000 0.484 285 L N 0.260 121.614 121.223 0.218 0.000 2.056 285 L HA -0.015 4.348 4.340 0.039 0.000 0.207 285 L C 2.874 179.920 176.870 0.293 0.000 1.078 285 L CA 1.483 56.506 54.840 0.306 0.000 0.749 285 L CB -0.577 41.643 42.059 0.268 0.000 0.901 285 L HN 0.349 nan 8.230 nan 0.000 0.433 286 M N -0.593 119.135 119.600 0.214 0.000 2.229 286 M HA -0.187 4.316 4.480 0.039 0.000 0.264 286 M C 2.153 178.527 176.300 0.122 0.000 1.063 286 M CA 1.664 57.063 55.300 0.165 0.000 1.114 286 M CB -0.213 32.477 32.600 0.150 0.000 1.387 286 M HN 0.094 nan 8.290 nan 0.000 0.420 287 K N -0.343 120.121 120.400 0.106 0.000 2.155 287 K HA -0.116 4.227 4.320 0.039 0.000 0.203 287 K C 2.116 178.708 176.600 -0.013 0.000 1.052 287 K CA 0.974 57.289 56.287 0.047 0.000 0.948 287 K CB -0.081 32.446 32.500 0.045 0.000 0.728 287 K HN 0.271 nan 8.250 nan 0.000 0.448 288 R N -0.283 120.179 120.500 -0.063 0.000 2.189 288 R HA 0.052 4.416 4.340 0.039 0.000 0.203 288 R C -0.201 175.846 176.300 -0.422 0.000 1.012 288 R CA 0.366 56.294 56.100 -0.285 0.000 1.015 288 R CB 0.412 30.441 30.300 -0.452 0.000 0.938 288 R HN -0.004 nan 8.270 nan 0.000 0.472 289 Y N 0.360 120.696 120.300 0.059 0.000 2.528 289 Y HA 0.366 4.941 4.550 0.040 0.000 0.335 289 Y C -1.885 174.048 175.900 0.055 0.000 1.093 289 Y CA -3.113 55.023 58.100 0.061 0.000 1.134 289 Y CB 1.358 39.865 38.460 0.079 0.000 1.253 289 Y HN -0.006 nan 8.280 nan 0.000 0.478 290 P HA 0.111 nan 4.420 nan 0.000 0.238 290 P C -0.524 176.850 177.300 0.124 0.000 1.714 290 P CA 0.603 63.783 63.100 0.135 0.000 0.908 290 P CB -0.608 31.158 31.700 0.111 0.000 1.893 291 I N 1.251 121.903 120.570 0.136 0.000 2.352 291 I HA 0.024 4.218 4.170 0.039 0.000 0.290 291 I C 1.656 177.825 176.117 0.088 0.000 1.036 291 I CA -0.352 61.009 61.300 0.101 0.000 1.336 291 I CB 1.622 39.679 38.000 0.095 0.000 1.407 291 I HN -0.057 nan 8.210 nan 0.000 0.497 292 V N 1.403 121.379 119.914 0.103 0.000 3.477 292 V HA 0.350 4.494 4.120 0.039 0.000 0.297 292 V C 0.339 176.533 176.094 0.167 0.000 1.433 292 V CA -0.068 62.323 62.300 0.152 0.000 1.052 292 V CB 0.350 32.321 31.823 0.246 0.000 0.895 292 V HN 0.654 nan 8.190 nan 0.000 0.438 293 S N 0.157 115.914 115.700 0.095 0.000 2.563 293 S HA 0.707 5.201 4.470 0.039 0.000 0.279 293 S C -1.499 173.063 174.600 -0.063 0.000 1.155 293 S CA -0.469 57.751 58.200 0.035 0.000 0.928 293 S CB 1.985 65.211 63.200 0.043 0.000 1.107 293 S HN 0.546 nan 8.310 nan 0.000 0.462 294 I N 3.611 124.112 120.570 -0.114 0.000 2.478 294 I HA 0.553 4.746 4.170 0.039 0.000 0.287 294 I C -0.678 175.307 176.117 -0.220 0.000 1.042 294 I CA -0.342 60.819 61.300 -0.231 0.000 1.067 294 I CB 1.403 39.200 38.000 -0.338 0.000 1.233 294 I HN 0.751 nan 8.210 nan 0.000 0.431 295 E N 6.104 126.163 120.200 -0.235 0.000 2.191 295 E HA 0.192 4.566 4.350 0.039 0.000 0.274 295 E C -0.689 175.788 176.600 -0.205 0.000 0.948 295 E CA -0.442 55.869 56.400 -0.149 0.000 0.802 295 E CB 1.023 30.661 29.700 -0.104 0.000 1.137 295 E HN 0.631 nan 8.360 nan 0.000 0.397 296 D N 3.813 124.186 120.400 -0.045 0.000 2.720 296 D HA -0.152 4.511 4.640 0.039 0.000 0.229 296 D C -1.766 174.240 176.300 -0.491 0.000 1.198 296 D CA 0.448 54.414 54.000 -0.057 0.000 0.639 296 D CB -0.387 40.420 40.800 0.012 0.000 1.003 296 D HN 0.453 nan 8.370 nan 0.000 0.411 297 P HA -0.093 nan 4.420 nan 0.000 0.226 297 P C 0.272 176.628 177.300 -1.574 0.000 1.153 297 P CA 0.842 63.162 63.100 -1.300 0.000 0.777 297 P CB 0.270 30.949 31.700 -1.702 0.000 0.794 298 F N -0.491 118.904 119.950 -0.925 0.000 2.620 298 F HA 0.600 5.151 4.527 0.040 0.000 0.320 298 F C 0.536 176.289 175.800 -0.080 0.000 1.069 298 F CA -1.662 55.971 58.000 -0.612 0.000 0.953 298 F CB 0.368 38.849 39.000 -0.865 0.000 1.322 298 F HN -0.241 nan 8.300 nan 0.000 0.479 299 A N 0.651 123.523 122.820 0.087 0.000 2.586 299 A HA 0.069 4.413 4.320 0.039 0.000 0.231 299 A C 1.359 178.952 177.584 0.015 0.000 1.055 299 A CA 0.278 52.195 52.037 -0.200 0.000 0.756 299 A CB -0.184 18.232 19.000 -0.974 0.000 0.988 299 A HN 0.951 nan 8.150 nan 0.000 0.509 300 E N 0.286 120.436 120.200 -0.084 0.000 2.463 300 E HA -0.167 4.207 4.350 0.039 0.000 0.201 300 E C -0.433 175.956 176.600 -0.351 0.000 1.045 300 E CA 1.477 57.784 56.400 -0.155 0.000 0.872 300 E CB 0.014 29.678 29.700 -0.060 0.000 0.797 300 E HN 0.653 nan 8.360 nan 0.000 0.538 301 D N 0.411 120.619 120.400 -0.319 0.000 2.538 301 D HA 0.005 4.669 4.640 0.039 0.000 0.241 301 D C -0.510 175.581 176.300 -0.347 0.000 1.297 301 D CA -0.072 53.693 54.000 -0.391 0.000 0.804 301 D CB 0.383 41.211 40.800 0.047 0.000 1.122 301 D HN 0.023 nan 8.370 nan 0.000 0.519 302 D N 0.086 120.327 120.400 -0.266 0.000 2.896 302 D HA 0.041 4.705 4.640 0.039 0.000 0.240 302 D C 0.980 177.344 176.300 0.106 0.000 1.193 302 D CA -0.482 53.500 54.000 -0.029 0.000 0.983 302 D CB -0.341 40.400 40.800 -0.099 0.000 1.074 302 D HN 0.063 nan 8.370 nan 0.000 0.496 303 W N 0.976 122.349 121.300 0.122 0.000 2.321 303 W HA -0.160 4.524 4.660 0.040 0.000 0.306 303 W C 2.084 178.696 176.519 0.156 0.000 1.217 303 W CA 0.713 58.115 57.345 0.096 0.000 1.257 303 W CB -0.288 29.175 29.460 0.005 0.000 1.145 303 W HN 0.297 nan 8.180 nan 0.000 0.509 304 E N 0.184 120.583 120.200 0.331 0.000 2.070 304 E HA -0.274 4.099 4.350 0.039 0.000 0.197 304 E C 2.365 179.045 176.600 0.133 0.000 1.004 304 E CA 1.534 58.061 56.400 0.211 0.000 0.805 304 E CB -0.636 29.157 29.700 0.156 0.000 0.744 304 E HN 0.299 nan 8.360 nan 0.000 0.451 305 A N 0.813 123.642 122.820 0.015 0.000 1.883 305 A HA -0.198 4.146 4.320 0.039 0.000 0.217 305 A C 1.798 179.034 177.584 -0.580 0.000 1.186 305 A CA 1.475 53.270 52.037 -0.402 0.000 0.624 305 A CB -1.075 17.549 19.000 -0.627 0.000 0.822 305 A HN 0.340 nan 8.150 nan 0.000 0.444 306 W N 0.530 121.627 121.300 -0.338 0.000 2.335 306 W HA -0.138 4.544 4.660 0.037 0.000 0.311 306 W C 2.917 179.518 176.519 0.136 0.000 1.213 306 W CA 1.812 59.152 57.345 -0.009 0.000 1.274 306 W CB -0.773 28.750 29.460 0.106 0.000 1.148 306 W HN 0.273 nan 8.180 nan 0.000 0.498 307 S N -1.085 114.845 115.700 0.383 0.000 2.359 307 S HA -0.322 4.171 4.470 0.039 0.000 0.224 307 S C 1.529 176.310 174.600 0.303 0.000 1.035 307 S CA 1.857 60.247 58.200 0.318 0.000 1.018 307 S CB -0.872 62.480 63.200 0.254 0.000 0.876 307 S HN 0.414 nan 8.310 nan 0.000 0.448 308 H N 0.813 119.972 119.070 0.149 0.000 2.319 308 H HA -0.114 4.466 4.556 0.039 0.000 0.299 308 H C 1.843 177.298 175.328 0.212 0.000 1.092 308 H CA 1.929 58.057 56.048 0.134 0.000 1.302 308 H CB -0.646 29.153 29.762 0.062 0.000 1.373 308 H HN 0.351 nan 8.280 nan 0.000 0.497 309 F N 0.008 119.895 119.950 -0.105 0.000 2.102 309 F HA -0.155 4.395 4.527 0.038 0.000 0.298 309 F C 2.190 178.028 175.800 0.063 0.000 1.105 309 F CA 1.442 59.412 58.000 -0.049 0.000 1.239 309 F CB -1.161 37.918 39.000 0.132 0.000 0.991 309 F HN 0.250 nan 8.300 nan 0.000 0.474 310 F N 1.572 121.495 119.950 -0.046 0.000 2.236 310 F HA -0.256 4.294 4.527 0.038 0.000 0.302 310 F C 2.204 177.918 175.800 -0.144 0.000 1.073 310 F CA 1.617 59.541 58.000 -0.127 0.000 1.336 310 F CB -0.397 38.636 39.000 0.054 0.000 1.040 310 F HN -0.132 nan 8.300 nan 0.000 0.507 311 K N -0.475 119.924 120.400 -0.001 0.000 2.044 311 K HA -0.186 4.158 4.320 0.039 0.000 0.210 311 K C 1.888 178.381 176.600 -0.178 0.000 1.049 311 K CA 2.234 58.493 56.287 -0.047 0.000 0.927 311 K CB -1.284 31.219 32.500 0.004 0.000 0.713 311 K HN 0.472 nan 8.250 nan 0.000 0.443 312 T N -2.325 112.095 114.554 -0.224 0.000 2.985 312 T HA 0.353 4.726 4.350 0.039 0.000 0.254 312 T C 0.699 175.261 174.700 -0.229 0.000 1.021 312 T CA -0.090 61.885 62.100 -0.207 0.000 0.957 312 T CB 0.318 69.063 68.868 -0.206 0.000 1.047 312 T HN 0.121 nan 8.240 nan 0.000 0.511 313 A N 1.451 123.986 122.820 -0.474 0.000 2.484 313 A HA 0.578 4.921 4.320 0.039 0.000 0.268 313 A C 1.347 178.649 177.584 -0.471 0.000 1.114 313 A CA -0.035 51.618 52.037 -0.641 0.000 0.780 313 A CB -0.345 17.841 19.000 -1.356 0.000 1.061 313 A HN 0.520 nan 8.150 nan 0.000 0.505 314 G N 2.350 110.985 108.800 -0.275 0.000 3.440 314 G HA2 0.436 4.419 3.960 0.039 0.000 0.263 314 G HA3 0.436 4.419 3.960 0.039 0.000 0.263 314 G C 0.325 175.101 174.900 -0.207 0.000 1.236 314 G CA 0.421 45.380 45.100 -0.234 0.000 0.927 314 G HN 0.947 nan 8.290 nan 0.000 0.530 315 I N -4.828 115.602 120.570 -0.233 0.000 3.239 315 I HA 0.557 4.751 4.170 0.039 0.000 0.314 315 I C -0.329 175.656 176.117 -0.219 0.000 1.126 315 I CA -1.547 59.647 61.300 -0.177 0.000 0.973 315 I CB 1.644 39.598 38.000 -0.076 0.000 1.252 315 I HN -0.098 nan 8.210 nan 0.000 0.463 316 Q N 2.145 121.824 119.800 -0.202 0.000 2.300 316 Q HA 0.241 4.605 4.340 0.039 0.000 0.280 316 Q C -1.311 174.653 176.000 -0.060 0.000 1.033 316 Q CA -0.044 55.642 55.803 -0.195 0.000 0.903 316 Q CB 0.752 29.422 28.738 -0.113 0.000 1.195 316 Q HN 0.515 nan 8.270 nan 0.000 0.386 317 I N 5.721 126.293 120.570 0.004 0.000 2.390 317 I HA 0.228 4.421 4.170 0.039 0.000 0.283 317 I C -0.445 175.698 176.117 0.045 0.000 1.016 317 I CA -0.607 60.742 61.300 0.081 0.000 1.151 317 I CB 1.094 39.261 38.000 0.279 0.000 1.293 317 I HN 0.421 nan 8.210 nan 0.000 0.458 318 V N 5.366 125.302 119.914 0.036 0.000 2.509 318 V HA 0.613 4.757 4.120 0.039 0.000 0.284 318 V C 0.705 176.905 176.094 0.177 0.000 1.047 318 V CA -0.641 61.678 62.300 0.032 0.000 0.952 318 V CB 1.481 33.287 31.823 -0.028 0.000 0.988 318 V HN 0.829 nan 8.190 nan 0.000 0.469 319 A N 2.775 125.658 122.820 0.105 0.000 2.288 319 A HA 0.647 4.990 4.320 0.039 0.000 0.320 319 A C 0.102 177.721 177.584 0.058 0.000 1.217 319 A CA -0.296 51.785 52.037 0.074 0.000 0.840 319 A CB 1.090 20.051 19.000 -0.065 0.000 1.179 319 A HN 0.881 nan 8.150 nan 0.000 0.504 320 D N 0.717 121.151 120.400 0.057 0.000 3.137 320 D HA 0.006 4.670 4.640 0.039 0.000 0.236 320 D C 0.658 176.962 176.300 0.005 0.000 1.557 320 D CA 0.478 54.497 54.000 0.033 0.000 1.305 320 D CB 0.210 41.033 40.800 0.038 0.000 1.065 320 D HN 0.374 nan 8.370 nan 0.000 0.290 321 D N 0.314 120.718 120.400 0.006 0.000 2.264 321 D HA -0.083 4.581 4.640 0.039 0.000 0.208 321 D C 2.058 178.331 176.300 -0.045 0.000 0.966 321 D CA 0.281 54.275 54.000 -0.009 0.000 0.864 321 D CB 0.130 40.920 40.800 -0.018 0.000 0.933 321 D HN 0.173 nan 8.370 nan 0.000 0.499 322 L N 0.709 121.839 121.223 -0.155 0.000 2.056 322 L HA -0.128 4.236 4.340 0.039 0.000 0.207 322 L C 2.225 178.952 176.870 -0.238 0.000 1.078 322 L CA 1.882 56.481 54.840 -0.402 0.000 0.749 322 L CB -0.560 40.953 42.059 -0.909 0.000 0.901 322 L HN 0.052 nan 8.230 nan 0.000 0.433 323 T N -3.913 110.570 114.554 -0.119 0.000 3.015 323 T HA 0.103 4.476 4.350 0.039 0.000 0.250 323 T C 0.989 175.687 174.700 -0.004 0.000 1.057 323 T CA 0.411 62.496 62.100 -0.025 0.000 1.066 323 T CB -0.613 68.271 68.868 0.026 0.000 0.959 323 T HN 0.611 nan 8.240 nan 0.000 0.488 324 V N 0.728 120.645 119.914 0.005 0.000 5.257 324 V HA -0.265 3.879 4.120 0.039 0.000 0.265 324 V C 0.390 176.489 176.094 0.009 0.000 0.646 324 V CA 0.790 63.101 62.300 0.018 0.000 0.650 324 V CB -3.540 28.311 31.823 0.046 0.000 0.424 324 V HN 0.753 nan 8.190 nan 0.000 0.862 325 T N -1.097 113.459 114.554 0.004 0.000 3.799 325 T HA -0.274 4.099 4.350 0.039 0.000 0.358 325 T C 0.259 174.946 174.700 -0.021 0.000 0.759 325 T CA 1.576 63.672 62.100 -0.007 0.000 1.869 325 T CB -1.576 67.293 68.868 0.001 0.000 1.837 325 T HN 1.311 nan 8.240 nan 0.000 0.762 326 N N 0.675 119.358 118.700 -0.028 0.000 2.476 326 N HA 0.300 5.063 4.740 0.039 0.000 0.257 326 N C -1.815 173.654 175.510 -0.067 0.000 0.970 326 N CA -2.358 50.669 53.050 -0.038 0.000 0.938 326 N CB 2.112 40.582 38.487 -0.027 0.000 1.144 326 N HN -0.086 nan 8.380 nan 0.000 0.500 327 P HA -0.179 nan 4.420 nan 0.000 0.217 327 P C 0.824 178.054 177.300 -0.117 0.000 1.151 327 P CA 1.670 64.707 63.100 -0.107 0.000 0.849 327 P CB 0.477 32.125 31.700 -0.087 0.000 0.787 328 K N -0.818 119.525 120.400 -0.094 0.000 2.025 328 K HA -0.083 4.260 4.320 0.039 0.000 0.207 328 K C 2.209 178.742 176.600 -0.112 0.000 1.049 328 K CA 1.090 57.316 56.287 -0.102 0.000 0.933 328 K CB -0.265 32.185 32.500 -0.083 0.000 0.714 328 K HN 0.045 nan 8.250 nan 0.000 0.438 329 R N 0.922 121.374 120.500 -0.079 0.000 2.096 329 R HA -0.065 4.299 4.340 0.039 0.000 0.235 329 R C 2.294 178.579 176.300 -0.024 0.000 1.127 329 R CA 1.149 57.235 56.100 -0.022 0.000 0.968 329 R CB -0.673 29.630 30.300 0.005 0.000 0.861 329 R HN 0.304 nan 8.270 nan 0.000 0.440 330 I N 0.880 121.388 120.570 -0.104 0.000 2.226 330 I HA -0.232 3.962 4.170 0.039 0.000 0.245 330 I C 2.623 178.562 176.117 -0.297 0.000 1.100 330 I CA 1.231 62.398 61.300 -0.221 0.000 1.374 330 I CB -0.553 37.262 38.000 -0.309 0.000 1.057 330 I HN 0.082 nan 8.210 nan 0.000 0.413 331 A N 0.754 123.428 122.820 -0.243 0.000 1.883 331 A HA -0.224 4.120 4.320 0.039 0.000 0.217 331 A C 2.405 179.848 177.584 -0.236 0.000 1.186 331 A CA 2.596 54.489 52.037 -0.239 0.000 0.624 331 A CB -1.173 17.714 19.000 -0.189 0.000 0.822 331 A HN 0.388 nan 8.150 nan 0.000 0.444 332 T N 0.401 114.797 114.554 -0.264 0.000 2.684 332 T HA -0.076 4.298 4.350 0.039 0.000 0.267 332 T C 2.203 176.701 174.700 -0.336 0.000 1.036 332 T CA 1.773 63.626 62.100 -0.413 0.000 1.148 332 T CB -0.519 67.928 68.868 -0.702 0.000 0.863 332 T HN 0.626 nan 8.240 nan 0.000 0.436 333 A N 1.402 124.163 122.820 -0.098 0.000 1.933 333 A HA -0.048 4.295 4.320 0.039 0.000 0.218 333 A C 2.234 179.913 177.584 0.158 0.000 1.175 333 A CA 1.063 53.221 52.037 0.201 0.000 0.628 333 A CB -0.610 18.634 19.000 0.406 0.000 0.814 333 A HN 0.398 nan 8.150 nan 0.000 0.444 334 I N -0.118 120.419 120.570 -0.055 0.000 2.163 334 I HA -0.182 4.011 4.170 0.039 0.000 0.240 334 I C 2.517 178.620 176.117 -0.024 0.000 1.081 334 I CA 1.592 62.851 61.300 -0.069 0.000 1.353 334 I CB -1.428 36.403 38.000 -0.282 0.000 1.054 334 I HN 0.452 nan 8.210 nan 0.000 0.407 335 E N 1.733 121.879 120.200 -0.090 0.000 2.118 335 E HA -0.220 4.153 4.350 0.039 0.000 0.195 335 E C 1.783 178.353 176.600 -0.051 0.000 0.992 335 E CA 1.283 57.636 56.400 -0.080 0.000 0.804 335 E CB 0.097 29.722 29.700 -0.126 0.000 0.741 335 E HN 0.469 nan 8.360 nan 0.000 0.458 336 K N 0.336 120.703 120.400 -0.056 0.000 2.444 336 K HA 0.052 4.396 4.320 0.039 0.000 0.193 336 K C 0.018 176.651 176.600 0.056 0.000 1.024 336 K CA -0.015 56.271 56.287 -0.003 0.000 1.077 336 K CB 0.232 32.724 32.500 -0.014 0.000 0.833 336 K HN 0.016 nan 8.250 nan 0.000 0.517 337 K N -0.196 120.222 120.400 0.030 0.000 3.278 337 K HA -0.246 4.097 4.320 0.039 0.000 0.270 337 K C 0.591 177.085 176.600 -0.176 0.000 0.955 337 K CA 0.214 56.449 56.287 -0.086 0.000 0.723 337 K CB -1.438 31.058 32.500 -0.007 0.000 1.382 337 K HN 0.337 nan 8.250 nan 0.000 0.461 338 A N -0.044 122.773 122.820 -0.004 0.000 1.975 338 A HA 0.404 4.747 4.320 0.039 0.000 0.215 338 A C 0.922 178.568 177.584 0.102 0.000 1.170 338 A CA 1.445 53.586 52.037 0.173 0.000 0.656 338 A CB 0.225 19.377 19.000 0.253 0.000 0.821 338 A HN 0.707 nan 8.150 nan 0.000 0.449 339 A N -0.800 121.833 122.820 -0.312 0.000 2.515 339 A HA 0.568 4.912 4.320 0.039 0.000 0.299 339 A C -1.307 175.599 177.584 -1.131 0.000 1.179 339 A CA 0.220 51.990 52.037 -0.445 0.000 0.656 339 A CB 0.396 19.292 19.000 -0.173 0.000 1.306 339 A HN 0.278 nan 8.150 nan 0.000 0.459 340 D N -1.445 118.405 120.400 -0.916 0.000 2.636 340 D HA 0.555 5.218 4.640 0.039 0.000 0.270 340 D C -0.302 175.516 176.300 -0.803 0.000 1.430 340 D CA 0.666 53.994 54.000 -1.120 0.000 0.796 340 D CB 0.559 41.342 40.800 -0.029 0.000 1.117 340 D HN 1.249 nan 8.370 nan 0.000 0.480 341 A N 0.106 122.413 122.820 -0.855 0.000 2.566 341 A HA 0.596 4.940 4.320 0.039 0.000 0.297 341 A C -2.054 175.517 177.584 -0.022 0.000 1.059 341 A CA -0.932 50.995 52.037 -0.184 0.000 0.691 341 A CB 1.344 20.332 19.000 -0.020 0.000 1.282 341 A HN 0.204 nan 8.150 nan 0.000 0.401 342 L N 1.945 123.291 121.223 0.205 0.000 2.307 342 L HA 0.788 5.151 4.340 0.039 0.000 0.284 342 L C -1.027 175.883 176.870 0.066 0.000 1.023 342 L CA -0.684 54.276 54.840 0.199 0.000 0.810 342 L CB 1.445 43.622 42.059 0.197 0.000 1.231 342 L HN 0.704 nan 8.230 nan 0.000 0.423 343 L N 5.733 126.986 121.223 0.051 0.000 2.278 343 L HA 0.418 4.782 4.340 0.039 0.000 0.287 343 L C -0.783 176.106 176.870 0.031 0.000 1.072 343 L CA 0.181 55.036 54.840 0.024 0.000 0.819 343 L CB 0.849 42.921 42.059 0.022 0.000 1.176 343 L HN 0.711 nan 8.230 nan 0.000 0.435 344 L N 6.182 127.422 121.223 0.029 0.000 2.255 344 L HA 0.414 4.777 4.340 0.039 0.000 0.289 344 L C -0.606 176.296 176.870 0.053 0.000 1.046 344 L CA -0.266 54.594 54.840 0.032 0.000 0.816 344 L CB 0.072 42.147 42.059 0.026 0.000 1.197 344 L HN 0.619 nan 8.230 nan 0.000 0.427 345 K N 4.126 124.553 120.400 0.045 0.000 2.483 345 K HA 0.184 4.527 4.320 0.039 0.000 0.256 345 K C 0.948 177.568 176.600 0.032 0.000 0.961 345 K CA -0.448 55.868 56.287 0.049 0.000 0.873 345 K CB 1.930 34.453 32.500 0.039 0.000 1.107 345 K HN 0.579 nan 8.250 nan 0.000 0.432 346 V N 0.525 120.462 119.914 0.038 0.000 2.392 346 V HA -0.284 3.859 4.120 0.039 0.000 0.249 346 V C 1.621 177.703 176.094 -0.020 0.000 1.059 346 V CA 1.983 64.287 62.300 0.006 0.000 1.051 346 V CB -0.522 31.288 31.823 -0.021 0.000 0.658 346 V HN 0.885 nan 8.190 nan 0.000 0.455 347 N N 0.258 118.946 118.700 -0.020 0.000 2.521 347 N HA -0.124 4.639 4.740 0.039 0.000 0.188 347 N C 1.658 177.156 175.510 -0.020 0.000 1.146 347 N CA 1.122 54.153 53.050 -0.030 0.000 0.893 347 N CB -0.202 38.263 38.487 -0.036 0.000 0.975 347 N HN 0.723 nan 8.380 nan 0.000 0.451 348 Q N -0.430 119.365 119.800 -0.008 0.000 2.331 348 Q HA 0.084 4.447 4.340 0.039 0.000 0.203 348 Q C 1.191 177.189 176.000 -0.003 0.000 0.944 348 Q CA 0.600 56.401 55.803 -0.002 0.000 0.892 348 Q CB 0.278 29.020 28.738 0.007 0.000 0.983 348 Q HN 0.329 nan 8.270 nan 0.000 0.482 349 I N -1.864 118.700 120.570 -0.009 0.000 3.445 349 I HA 0.203 4.396 4.170 0.039 0.000 0.288 349 I C 1.184 177.290 176.117 -0.018 0.000 1.198 349 I CA 1.405 62.698 61.300 -0.011 0.000 1.417 349 I CB 0.848 38.841 38.000 -0.012 0.000 1.205 349 I HN 0.193 nan 8.210 nan 0.000 0.448 350 G N 0.205 108.990 108.800 -0.025 0.000 2.259 350 G HA2 -0.192 3.792 3.960 0.039 0.000 0.217 350 G HA3 -0.192 3.792 3.960 0.039 0.000 0.217 350 G C 0.549 175.427 174.900 -0.037 0.000 1.001 350 G CA 0.343 45.423 45.100 -0.033 0.000 0.627 350 G HN 0.756 nan 8.290 nan 0.000 0.501 351 T N -2.212 112.325 114.554 -0.028 0.000 2.896 351 T HA 0.670 5.043 4.350 0.039 0.000 0.297 351 T C 0.907 175.597 174.700 -0.017 0.000 1.108 351 T CA 0.073 62.160 62.100 -0.022 0.000 1.004 351 T CB 2.037 70.907 68.868 0.003 0.000 1.159 351 T HN 0.964 nan 8.240 nan 0.000 0.499 352 L N 1.716 122.932 121.223 -0.012 0.000 2.027 352 L HA 0.116 4.479 4.340 0.039 0.000 0.206 352 L C 2.572 179.467 176.870 0.042 0.000 1.074 352 L CA 1.974 56.829 54.840 0.024 0.000 0.745 352 L CB -1.262 40.830 42.059 0.054 0.000 0.898 352 L HN 0.848 nan 8.230 nan 0.000 0.433 353 S N -0.130 115.591 115.700 0.036 0.000 2.365 353 S HA -0.248 4.245 4.470 0.039 0.000 0.225 353 S C 1.770 176.379 174.600 0.016 0.000 1.039 353 S CA 1.855 60.073 58.200 0.029 0.000 1.033 353 S CB -0.408 62.810 63.200 0.031 0.000 0.887 353 S HN 0.583 nan 8.310 nan 0.000 0.447 354 E N 0.827 121.031 120.200 0.008 0.000 2.106 354 E HA -0.064 4.309 4.350 0.039 0.000 0.192 354 E C 2.269 178.865 176.600 -0.007 0.000 0.984 354 E CA 1.189 57.586 56.400 -0.006 0.000 0.806 354 E CB -0.135 29.559 29.700 -0.011 0.000 0.750 354 E HN 0.350 nan 8.360 nan 0.000 0.458 355 S N 0.876 116.580 115.700 0.006 0.000 2.368 355 S HA -0.085 4.408 4.470 0.039 0.000 0.224 355 S C 2.035 176.644 174.600 0.014 0.000 1.029 355 S CA 0.694 58.901 58.200 0.013 0.000 0.988 355 S CB -0.113 63.110 63.200 0.039 0.000 0.838 355 S HN 0.203 nan 8.310 nan 0.000 0.462 356 I N 1.256 121.844 120.570 0.031 0.000 2.286 356 I HA -0.174 4.019 4.170 0.039 0.000 0.248 356 I C 2.475 178.599 176.117 0.010 0.000 1.115 356 I CA 1.066 62.388 61.300 0.036 0.000 1.392 356 I CB -0.188 37.837 38.000 0.042 0.000 1.065 356 I HN 0.171 nan 8.210 nan 0.000 0.418 357 K N 1.644 122.040 120.400 -0.006 0.000 2.097 357 K HA -0.059 4.284 4.320 0.039 0.000 0.205 357 K C 2.039 178.603 176.600 -0.060 0.000 1.050 357 K CA 1.571 57.843 56.287 -0.026 0.000 0.938 357 K CB -0.350 32.133 32.500 -0.029 0.000 0.718 357 K HN 0.241 nan 8.250 nan 0.000 0.442 358 A N 0.612 123.392 122.820 -0.067 0.000 1.877 358 A HA -0.061 4.282 4.320 0.039 0.000 0.216 358 A C 2.389 179.878 177.584 -0.158 0.000 1.186 358 A CA 2.096 54.069 52.037 -0.107 0.000 0.620 358 A CB -1.131 17.822 19.000 -0.078 0.000 0.822 358 A HN 0.406 nan 8.150 nan 0.000 0.443 359 A N -0.705 122.028 122.820 -0.144 0.000 1.877 359 A HA -0.224 4.119 4.320 0.039 0.000 0.216 359 A C 2.140 179.553 177.584 -0.285 0.000 1.186 359 A CA 1.730 53.595 52.037 -0.287 0.000 0.620 359 A CB -0.633 18.282 19.000 -0.142 0.000 0.822 359 A HN 0.660 nan 8.150 nan 0.000 0.443 360 Q N -0.422 119.350 119.800 -0.046 0.000 2.050 360 Q HA -0.186 4.177 4.340 0.039 0.000 0.202 360 Q C 1.554 177.546 176.000 -0.014 0.000 0.980 360 Q CA 1.482 57.324 55.803 0.065 0.000 0.840 360 Q CB -0.269 28.501 28.738 0.053 0.000 0.898 360 Q HN 0.597 nan 8.270 nan 0.000 0.424 361 D N 0.045 120.383 120.400 -0.103 0.000 2.144 361 D HA -0.100 4.563 4.640 0.039 0.000 0.199 361 D C 1.993 178.147 176.300 -0.244 0.000 0.984 361 D CA 1.073 54.977 54.000 -0.160 0.000 0.834 361 D CB -0.102 40.579 40.800 -0.198 0.000 0.955 361 D HN 0.075 nan 8.370 nan 0.000 0.465 362 S N 0.391 115.910 115.700 -0.302 0.000 2.345 362 S HA -0.113 4.380 4.470 0.039 0.000 0.220 362 S C 1.817 176.364 174.600 -0.088 0.000 1.031 362 S CA 0.648 58.642 58.200 -0.342 0.000 0.996 362 S CB -0.401 62.622 63.200 -0.294 0.000 0.882 362 S HN 0.153 nan 8.310 nan 0.000 0.445 363 F N 2.033 121.997 119.950 0.023 0.000 2.161 363 F HA -0.029 4.520 4.527 0.037 0.000 0.300 363 F C 2.586 178.399 175.800 0.023 0.000 1.089 363 F CA 0.324 58.353 58.000 0.049 0.000 1.282 363 F CB -1.199 37.818 39.000 0.029 0.000 1.010 363 F HN 0.191 nan 8.300 nan 0.000 0.485 364 A N -0.382 122.533 122.820 0.157 0.000 2.070 364 A HA 0.111 4.455 4.320 0.039 0.000 0.220 364 A C 2.169 179.776 177.584 0.037 0.000 1.159 364 A CA 1.383 53.461 52.037 0.068 0.000 0.656 364 A CB -0.996 18.011 19.000 0.011 0.000 0.800 364 A HN 0.247 nan 8.150 nan 0.000 0.453 365 A N -1.816 121.007 122.820 0.005 0.000 2.379 365 A HA 0.452 4.796 4.320 0.039 0.000 0.236 365 A C 1.606 179.313 177.584 0.206 0.000 1.272 365 A CA 0.965 53.004 52.037 0.003 0.000 0.886 365 A CB -0.877 17.972 19.000 -0.251 0.000 0.962 365 A HN 1.785 nan 8.150 nan 0.000 0.504 366 G N -2.215 106.735 108.800 0.250 0.000 2.148 366 G HA2 -0.269 3.715 3.960 0.039 0.000 0.254 366 G HA3 -0.269 3.715 3.960 0.039 0.000 0.254 366 G C -0.078 175.118 174.900 0.493 0.000 0.981 366 G CA 0.289 45.590 45.100 0.336 0.000 0.670 366 G HN 0.376 nan 8.290 nan 0.000 0.528 367 W N 0.250 121.627 121.300 0.129 0.000 2.183 367 W HA 0.642 5.325 4.660 0.037 0.000 0.348 367 W C 0.987 177.504 176.519 -0.004 0.000 1.257 367 W CA 0.388 57.767 57.345 0.056 0.000 1.324 367 W CB 0.671 30.120 29.460 -0.017 0.000 1.144 367 W HN 0.432 nan 8.180 nan 0.000 0.622 368 G N -0.244 108.592 108.800 0.060 0.000 2.521 368 G HA2 0.635 4.619 3.960 0.039 0.000 0.323 368 G HA3 0.635 4.619 3.960 0.039 0.000 0.323 368 G C -1.863 173.068 174.900 0.051 0.000 1.211 368 G CA -0.713 44.364 45.100 -0.037 0.000 0.979 368 G HN 0.262 nan 8.290 nan 0.000 0.490 369 V N 0.863 120.828 119.914 0.086 0.000 2.612 369 V HA 0.444 4.587 4.120 0.039 0.000 0.301 369 V C -0.405 175.733 176.094 0.073 0.000 1.059 369 V CA -0.490 61.800 62.300 -0.016 0.000 0.886 369 V CB 1.730 33.386 31.823 -0.278 0.000 1.007 369 V HN 0.808 nan 8.190 nan 0.000 0.426 370 M N 5.570 125.185 119.600 0.026 0.000 2.072 370 M HA 0.567 5.071 4.480 0.039 0.000 0.331 370 M C -1.046 175.266 176.300 0.020 0.000 1.004 370 M CA -0.503 54.801 55.300 0.006 0.000 0.952 370 M CB 1.399 33.928 32.600 -0.118 0.000 1.511 370 M HN 0.481 nan 8.290 nan 0.000 0.422 371 V N 3.759 123.705 119.914 0.053 0.000 2.637 371 V HA 0.282 4.425 4.120 0.039 0.000 0.296 371 V C 0.217 176.343 176.094 0.053 0.000 1.046 371 V CA 0.072 62.410 62.300 0.064 0.000 1.066 371 V CB 1.205 33.076 31.823 0.081 0.000 0.968 371 V HN 0.912 nan 8.190 nan 0.000 0.483 372 S N 2.696 118.442 115.700 0.077 0.000 2.599 372 S HA 0.597 5.090 4.470 0.039 0.000 0.287 372 S C -0.465 174.251 174.600 0.194 0.000 1.105 372 S CA -0.796 57.470 58.200 0.110 0.000 0.899 372 S CB 1.313 64.585 63.200 0.121 0.000 1.100 372 S HN 0.975 nan 8.310 nan 0.000 0.482 373 H N 1.242 120.340 119.070 0.046 0.000 2.584 373 H HA 0.761 5.333 4.556 0.028 0.000 0.299 373 H C -0.258 175.089 175.328 0.032 0.000 1.548 373 H CA -1.225 54.849 56.048 0.045 0.000 1.544 373 H CB 0.463 30.251 29.762 0.042 0.000 1.732 373 H HN 0.293 nan 8.280 nan 0.000 0.813 374 R N -0.373 120.063 120.500 -0.106 0.000 2.892 374 R HA 0.139 4.502 4.340 0.039 0.000 0.265 374 R C 1.084 177.140 176.300 -0.407 0.000 1.025 374 R CA -0.311 55.673 56.100 -0.192 0.000 0.982 374 R CB 1.504 31.760 30.300 -0.074 0.000 1.185 374 R HN 0.919 nan 8.270 nan 0.000 0.484 375 S N -0.749 114.791 115.700 -0.267 0.000 2.419 375 S HA -0.055 4.438 4.470 0.039 0.000 0.233 375 S C 1.054 175.571 174.600 -0.139 0.000 1.016 375 S CA 0.810 58.877 58.200 -0.222 0.000 0.974 375 S CB -0.096 63.075 63.200 -0.048 0.000 0.786 375 S HN 0.672 nan 8.310 nan 0.000 0.492 376 G N 1.583 110.327 108.800 -0.093 0.000 2.504 376 G HA2 0.543 4.526 3.960 0.039 0.000 0.326 376 G HA3 0.543 4.526 3.960 0.039 0.000 0.326 376 G C -0.398 174.477 174.900 -0.042 0.000 1.073 376 G CA -0.446 44.627 45.100 -0.046 0.000 1.030 376 G HN 0.096 nan 8.290 nan 0.000 0.448 377 E N 0.379 120.568 120.200 -0.019 0.000 2.469 377 E HA 0.722 5.096 4.350 0.039 0.000 0.246 377 E C 0.496 177.114 176.600 0.030 0.000 0.969 377 E CA -0.375 56.036 56.400 0.017 0.000 0.881 377 E CB 2.018 31.754 29.700 0.060 0.000 1.320 377 E HN 0.587 nan 8.360 nan 0.000 0.421 378 T N -2.925 111.657 114.554 0.046 0.000 2.681 378 T HA 0.205 4.578 4.350 0.039 0.000 0.296 378 T C 0.552 175.287 174.700 0.058 0.000 1.157 378 T CA -0.667 61.461 62.100 0.047 0.000 1.025 378 T CB 0.871 69.759 68.868 0.033 0.000 1.441 378 T HN 0.380 nan 8.240 nan 0.000 0.504 379 E N 0.426 120.659 120.200 0.056 0.000 2.516 379 E HA -0.048 4.325 4.350 0.039 0.000 0.199 379 E C 0.121 176.761 176.600 0.066 0.000 1.069 379 E CA 0.036 56.470 56.400 0.058 0.000 0.876 379 E CB -0.326 29.406 29.700 0.052 0.000 0.843 379 E HN 0.724 nan 8.360 nan 0.000 0.530 380 D N 2.043 122.487 120.400 0.073 0.000 2.424 380 D HA -0.030 4.633 4.640 0.039 0.000 0.244 380 D C 0.298 176.667 176.300 0.114 0.000 1.134 380 D CA 0.736 54.793 54.000 0.095 0.000 0.881 380 D CB 1.083 41.938 40.800 0.092 0.000 1.191 380 D HN 0.124 nan 8.370 nan 0.000 0.445 381 T N 1.077 115.709 114.554 0.129 0.000 3.182 381 T HA 0.039 4.413 4.350 0.039 0.000 0.277 381 T C 1.527 176.308 174.700 0.135 0.000 1.013 381 T CA -0.600 61.567 62.100 0.112 0.000 0.900 381 T CB -0.476 68.433 68.868 0.069 0.000 1.098 381 T HN 0.375 nan 8.240 nan 0.000 0.543 382 F N 3.393 123.373 119.950 0.051 0.000 2.063 382 F HA -0.126 4.420 4.527 0.031 0.000 0.298 382 F C 1.923 177.754 175.800 0.053 0.000 1.109 382 F CA 2.117 60.150 58.000 0.055 0.000 1.212 382 F CB -0.284 38.748 39.000 0.052 0.000 0.973 382 F HN 0.355 nan 8.300 nan 0.000 0.480 383 I N -1.118 119.599 120.570 0.244 0.000 2.530 383 I HA -0.169 4.024 4.170 0.039 0.000 0.257 383 I C 2.256 178.373 176.117 -0.001 0.000 1.179 383 I CA 1.325 62.707 61.300 0.136 0.000 1.440 383 I CB -1.320 36.776 38.000 0.161 0.000 1.087 383 I HN 0.164 nan 8.210 nan 0.000 0.440 384 A N 1.894 124.698 122.820 -0.028 0.000 1.873 384 A HA -0.215 4.128 4.320 0.039 0.000 0.215 384 A C 1.814 179.325 177.584 -0.121 0.000 1.186 384 A CA 2.256 54.247 52.037 -0.077 0.000 0.616 384 A CB -0.900 18.058 19.000 -0.071 0.000 0.823 384 A HN 0.499 nan 8.150 nan 0.000 0.442 385 D N -0.765 119.545 120.400 -0.149 0.000 2.144 385 D HA -0.087 4.577 4.640 0.039 0.000 0.200 385 D C 1.766 177.971 176.300 -0.159 0.000 0.978 385 D CA 0.971 54.895 54.000 -0.127 0.000 0.833 385 D CB -0.115 40.583 40.800 -0.170 0.000 0.961 385 D HN 0.326 nan 8.370 nan 0.000 0.470 386 L N 0.226 121.280 121.223 -0.282 0.000 2.056 386 L HA -0.063 4.300 4.340 0.039 0.000 0.207 386 L C 2.091 178.956 176.870 -0.009 0.000 1.078 386 L CA 1.214 55.957 54.840 -0.161 0.000 0.749 386 L CB -0.501 41.508 42.059 -0.083 0.000 0.901 386 L HN 0.001 nan 8.230 nan 0.000 0.433 387 V N -1.298 118.613 119.914 -0.004 0.000 2.427 387 V HA -0.208 3.935 4.120 0.039 0.000 0.248 387 V C 2.339 178.456 176.094 0.038 0.000 1.051 387 V CA 1.828 64.152 62.300 0.040 0.000 1.048 387 V CB 0.053 31.895 31.823 0.033 0.000 0.666 387 V HN 0.333 nan 8.190 nan 0.000 0.456 388 V N 0.614 120.518 119.914 -0.017 0.000 2.379 388 V HA -0.050 4.094 4.120 0.039 0.000 0.245 388 V C 2.710 178.878 176.094 0.124 0.000 1.044 388 V CA 1.888 64.177 62.300 -0.017 0.000 1.036 388 V CB -1.311 30.381 31.823 -0.218 0.000 0.664 388 V HN 0.611 nan 8.190 nan 0.000 0.453 389 G N -0.170 108.709 108.800 0.131 0.000 2.422 389 G HA2 -0.174 3.809 3.960 0.039 0.000 0.218 389 G HA3 -0.174 3.809 3.960 0.039 0.000 0.218 389 G C 1.454 176.441 174.900 0.145 0.000 1.146 389 G CA 0.605 45.816 45.100 0.184 0.000 0.769 389 G HN 0.490 nan 8.290 nan 0.000 0.547 390 L N -0.931 120.372 121.223 0.133 0.000 2.599 390 L HA 0.254 4.617 4.340 0.039 0.000 0.230 390 L C 1.664 178.624 176.870 0.150 0.000 1.141 390 L CA 0.017 54.964 54.840 0.178 0.000 0.877 390 L CB 0.010 42.209 42.059 0.234 0.000 1.009 390 L HN 0.239 nan 8.230 nan 0.000 0.447 391 R N 0.474 121.037 120.500 0.106 0.000 3.627 391 R HA -0.241 4.122 4.340 0.039 0.000 0.281 391 R C 1.553 177.871 176.300 0.030 0.000 1.140 391 R CA 0.772 56.896 56.100 0.040 0.000 0.761 391 R CB -1.458 28.811 30.300 -0.053 0.000 1.181 391 R HN 0.540 nan 8.270 nan 0.000 0.472 392 T N -4.401 110.254 114.554 0.168 0.000 2.867 392 T HA 0.055 4.429 4.350 0.039 0.000 0.268 392 T C 1.618 176.430 174.700 0.186 0.000 1.057 392 T CA 1.484 63.752 62.100 0.281 0.000 1.136 392 T CB 0.109 69.178 68.868 0.337 0.000 0.874 392 T HN 0.952 nan 8.240 nan 0.000 0.466 393 G N 1.310 110.193 108.800 0.139 0.000 2.176 393 G HA2 -0.210 3.773 3.960 0.039 0.000 0.253 393 G HA3 -0.210 3.773 3.960 0.039 0.000 0.253 393 G C -0.117 174.909 174.900 0.210 0.000 0.979 393 G CA 0.315 45.492 45.100 0.129 0.000 0.641 393 G HN 1.121 nan 8.290 nan 0.000 0.530 394 Q N -1.107 118.831 119.800 0.230 0.000 2.352 394 Q HA 0.790 5.154 4.340 0.039 0.000 0.270 394 Q C -1.175 174.944 176.000 0.198 0.000 1.006 394 Q CA -1.124 54.852 55.803 0.289 0.000 0.880 394 Q CB 2.304 31.260 28.738 0.363 0.000 1.392 394 Q HN 0.727 nan 8.270 nan 0.000 0.401 395 I N 0.916 121.629 120.570 0.237 0.000 2.802 395 I HA 0.543 4.737 4.170 0.039 0.000 0.298 395 I C -1.896 174.305 176.117 0.139 0.000 1.176 395 I CA -0.813 60.570 61.300 0.138 0.000 1.025 395 I CB 2.491 40.554 38.000 0.105 0.000 1.243 395 I HN 0.746 nan 8.210 nan 0.000 0.424 396 K N 4.136 124.543 120.400 0.012 0.000 2.507 396 K HA 0.379 4.722 4.320 0.039 0.000 0.253 396 K C -0.652 175.726 176.600 -0.369 0.000 0.969 396 K CA -0.245 55.997 56.287 -0.076 0.000 0.908 396 K CB 1.464 33.932 32.500 -0.055 0.000 1.127 396 K HN 0.647 nan 8.250 nan 0.000 0.437 397 T N 2.006 116.285 114.554 -0.459 0.000 3.337 397 T HA 0.359 4.733 4.350 0.039 0.000 0.299 397 T C -0.077 174.294 174.700 -0.548 0.000 0.998 397 T CA 0.408 62.098 62.100 -0.684 0.000 0.948 397 T CB 0.026 68.790 68.868 -0.174 0.000 1.170 397 T HN 0.949 nan 8.240 nan 0.000 0.508 398 G N 1.003 109.531 108.800 -0.454 0.000 2.525 398 G HA2 0.351 4.334 3.960 0.039 0.000 0.685 398 G HA3 0.351 4.334 3.960 0.039 0.000 0.685 398 G C -0.207 174.665 174.900 -0.047 0.000 1.290 398 G CA -0.449 44.648 45.100 -0.006 0.000 0.915 398 G HN 0.740 nan 8.290 nan 0.000 0.548 399 A N 0.401 123.191 122.820 -0.050 0.000 2.287 399 A HA 0.810 5.154 4.320 0.039 0.000 0.273 399 A C -1.018 176.397 177.584 -0.282 0.000 1.091 399 A CA -0.483 51.452 52.037 -0.171 0.000 0.817 399 A CB 0.480 19.373 19.000 -0.179 0.000 1.069 399 A HN 0.850 nan 8.150 nan 0.000 0.492 400 P HA 0.268 nan 4.420 nan 0.000 0.246 400 P C -0.502 176.520 177.300 -0.464 0.000 1.686 400 P CA 0.803 63.661 63.100 -0.402 0.000 0.867 400 P CB -0.384 31.079 31.700 -0.394 0.000 1.733 401 A N 0.761 123.356 122.820 -0.375 0.000 2.486 401 A HA 0.728 5.072 4.320 0.039 0.000 0.300 401 A C -0.596 176.944 177.584 -0.074 0.000 1.048 401 A CA -0.764 51.148 52.037 -0.207 0.000 0.696 401 A CB 1.333 20.209 19.000 -0.207 0.000 1.278 401 A HN 0.138 nan 8.150 nan 0.000 0.405 402 R N 1.072 121.565 120.500 -0.013 0.000 1.124 402 R HA -0.107 4.256 4.340 0.039 0.000 0.425 402 R C 0.508 176.818 176.300 0.016 0.000 1.336 402 R CA 0.502 56.611 56.100 0.014 0.000 0.984 402 R CB -1.413 28.899 30.300 0.020 0.000 3.079 402 R HN 0.842 nan 8.270 nan 0.000 0.509 403 S N 1.653 117.368 115.700 0.026 0.000 2.469 403 S HA -0.165 4.328 4.470 0.039 0.000 0.238 403 S C 1.665 176.289 174.600 0.041 0.000 0.998 403 S CA 1.411 59.630 58.200 0.031 0.000 0.957 403 S CB -0.081 63.139 63.200 0.033 0.000 0.764 403 S HN 0.720 nan 8.310 nan 0.000 0.514 404 E N 1.340 121.569 120.200 0.048 0.000 2.418 404 E HA -0.107 4.266 4.350 0.039 0.000 0.197 404 E C 1.417 178.064 176.600 0.078 0.000 1.026 404 E CA 0.560 56.998 56.400 0.062 0.000 0.862 404 E CB -0.028 29.709 29.700 0.062 0.000 0.799 404 E HN 0.371 nan 8.360 nan 0.000 0.518 405 R N 0.187 120.725 120.500 0.063 0.000 2.087 405 R HA 0.187 4.551 4.340 0.039 0.000 0.213 405 R C 2.434 178.753 176.300 0.031 0.000 1.137 405 R CA 0.082 56.216 56.100 0.056 0.000 1.022 405 R CB -0.685 29.633 30.300 0.031 0.000 0.920 405 R HN 0.158 nan 8.270 nan 0.000 0.451 406 L N 1.497 122.731 121.223 0.019 0.000 2.191 406 L HA -0.003 4.361 4.340 0.039 0.000 0.212 406 L C 2.433 179.327 176.870 0.039 0.000 1.103 406 L CA 1.659 56.512 54.840 0.021 0.000 0.769 406 L CB -1.581 40.486 42.059 0.013 0.000 0.908 406 L HN 0.127 nan 8.230 nan 0.000 0.438 407 A N 0.062 122.908 122.820 0.042 0.000 1.908 407 A HA -0.248 4.096 4.320 0.039 0.000 0.218 407 A C 2.375 179.986 177.584 0.044 0.000 1.181 407 A CA 1.838 53.902 52.037 0.045 0.000 0.627 407 A CB -0.307 18.724 19.000 0.051 0.000 0.818 407 A HN 0.255 nan 8.150 nan 0.000 0.445 408 K N -0.078 120.351 120.400 0.048 0.000 2.031 408 K HA 0.106 4.450 4.320 0.039 0.000 0.205 408 K C 1.791 178.411 176.600 0.033 0.000 1.049 408 K CA 1.069 57.377 56.287 0.036 0.000 0.939 408 K CB -0.517 32.007 32.500 0.040 0.000 0.717 408 K HN 0.493 nan 8.250 nan 0.000 0.438 409 L N 1.002 122.272 121.223 0.078 0.000 2.046 409 L HA -0.206 4.157 4.340 0.039 0.000 0.208 409 L C 1.728 178.700 176.870 0.170 0.000 1.077 409 L CA 1.086 56.034 54.840 0.180 0.000 0.747 409 L CB -0.556 41.599 42.059 0.160 0.000 0.896 409 L HN 0.243 nan 8.230 nan 0.000 0.432 410 N N -0.070 118.686 118.700 0.094 0.000 2.166 410 N HA -0.222 4.542 4.740 0.039 0.000 0.186 410 N C 1.887 177.419 175.510 0.035 0.000 1.019 410 N CA 1.072 54.165 53.050 0.073 0.000 0.856 410 N CB -0.238 38.278 38.487 0.049 0.000 0.993 410 N HN 0.310 nan 8.380 nan 0.000 0.426 411 Q N 0.829 120.633 119.800 0.007 0.000 2.167 411 Q HA 0.077 4.440 4.340 0.039 0.000 0.202 411 Q C 1.888 177.822 176.000 -0.110 0.000 0.970 411 Q CA 0.949 56.735 55.803 -0.029 0.000 0.855 411 Q CB -0.207 28.520 28.738 -0.018 0.000 0.911 411 Q HN 0.368 nan 8.270 nan 0.000 0.438 412 L N -0.597 120.513 121.223 -0.189 0.000 2.156 412 L HA -0.094 4.269 4.340 0.039 0.000 0.208 412 L C 2.127 178.781 176.870 -0.361 0.000 1.095 412 L CA 0.581 55.132 54.840 -0.481 0.000 0.770 412 L CB -0.280 41.153 42.059 -1.043 0.000 0.914 412 L HN 0.280 nan 8.230 nan 0.000 0.439 413 L N -0.635 120.561 121.223 -0.046 0.000 2.046 413 L HA -0.205 4.158 4.340 0.039 0.000 0.208 413 L C 2.824 179.690 176.870 -0.007 0.000 1.077 413 L CA 1.334 56.229 54.840 0.092 0.000 0.747 413 L CB -0.427 41.714 42.059 0.138 0.000 0.896 413 L HN 0.195 nan 8.230 nan 0.000 0.432 414 R N -0.047 120.435 120.500 -0.030 0.000 2.081 414 R HA -0.119 4.244 4.340 0.039 0.000 0.235 414 R C 2.274 178.531 176.300 -0.071 0.000 1.131 414 R CA 1.334 57.417 56.100 -0.029 0.000 0.960 414 R CB -0.425 29.870 30.300 -0.009 0.000 0.856 414 R HN 0.333 nan 8.270 nan 0.000 0.436 415 I N 0.755 121.235 120.570 -0.151 0.000 2.226 415 I HA -0.265 3.928 4.170 0.039 0.000 0.245 415 I C 2.654 178.594 176.117 -0.294 0.000 1.100 415 I CA 1.322 62.447 61.300 -0.291 0.000 1.374 415 I CB -0.319 37.384 38.000 -0.494 0.000 1.057 415 I HN 0.291 nan 8.210 nan 0.000 0.413 416 E N 1.295 121.365 120.200 -0.218 0.000 2.051 416 E HA -0.311 4.063 4.350 0.039 0.000 0.192 416 E C 2.148 178.705 176.600 -0.071 0.000 0.991 416 E CA 1.624 57.947 56.400 -0.129 0.000 0.799 416 E CB -0.096 29.583 29.700 -0.036 0.000 0.748 416 E HN 0.461 nan 8.360 nan 0.000 0.449 417 E N 0.465 120.638 120.200 -0.045 0.000 2.058 417 E HA -0.293 4.080 4.350 0.039 0.000 0.194 417 E C 2.079 178.670 176.600 -0.016 0.000 0.997 417 E CA 1.566 57.955 56.400 -0.017 0.000 0.801 417 E CB -0.107 29.590 29.700 -0.005 0.000 0.746 417 E HN 0.356 nan 8.360 nan 0.000 0.450 418 E N 0.068 120.253 120.200 -0.026 0.000 2.106 418 E HA -0.158 4.216 4.350 0.039 0.000 0.192 418 E C 2.290 178.893 176.600 0.005 0.000 0.984 418 E CA 0.784 57.186 56.400 0.004 0.000 0.806 418 E CB 0.017 29.739 29.700 0.036 0.000 0.750 418 E HN 0.335 nan 8.360 nan 0.000 0.458 419 L N -0.209 120.983 121.223 -0.052 0.000 2.109 419 L HA 0.048 4.412 4.340 0.039 0.000 0.207 419 L C 1.772 178.653 176.870 0.019 0.000 1.086 419 L CA 0.540 55.362 54.840 -0.030 0.000 0.760 419 L CB -0.792 41.180 42.059 -0.146 0.000 0.910 419 L HN 0.422 nan 8.230 nan 0.000 0.437 420 G N 0.679 109.482 108.800 0.006 0.000 2.611 420 G HA2 -0.391 3.593 3.960 0.039 0.000 0.301 420 G HA3 -0.391 3.593 3.960 0.039 0.000 0.301 420 G C 0.410 175.333 174.900 0.039 0.000 1.233 420 G CA 0.456 45.570 45.100 0.023 0.000 0.993 420 G HN 0.308 nan 8.290 nan 0.000 0.553 421 D N 1.430 121.857 120.400 0.044 0.000 2.392 421 D HA -0.019 4.645 4.640 0.039 0.000 0.228 421 D C 1.982 178.323 176.300 0.068 0.000 1.003 421 D CA 0.927 54.957 54.000 0.051 0.000 0.917 421 D CB -0.393 40.433 40.800 0.042 0.000 0.890 421 D HN 0.492 nan 8.370 nan 0.000 0.532 422 N N -0.283 118.471 118.700 0.090 0.000 2.398 422 N HA 0.131 4.895 4.740 0.039 0.000 0.188 422 N C 0.141 175.763 175.510 0.187 0.000 1.122 422 N CA 0.053 53.189 53.050 0.144 0.000 0.866 422 N CB 0.553 39.163 38.487 0.206 0.000 0.970 422 N HN 0.025 nan 8.380 nan 0.000 0.462 423 A N 0.228 123.122 122.820 0.122 0.000 2.454 423 A HA 0.723 5.067 4.320 0.039 0.000 0.302 423 A C -0.796 176.851 177.584 0.105 0.000 1.079 423 A CA -0.692 51.418 52.037 0.122 0.000 0.731 423 A CB 1.253 20.282 19.000 0.047 0.000 1.299 423 A HN -0.025 nan 8.150 nan 0.000 0.413 424 V N -1.370 118.615 119.914 0.119 0.000 2.962 424 V HA 0.828 4.972 4.120 0.039 0.000 0.313 424 V C -0.781 175.433 176.094 0.201 0.000 1.099 424 V CA -0.865 61.518 62.300 0.138 0.000 0.971 424 V CB 1.564 33.445 31.823 0.098 0.000 1.028 424 V HN 1.044 nan 8.190 nan 0.000 0.430 425 F N 3.587 123.577 119.950 0.067 0.000 2.420 425 F HA 0.738 5.287 4.527 0.037 0.000 0.352 425 F C 1.269 177.126 175.800 0.095 0.000 1.108 425 F CA -0.086 57.968 58.000 0.089 0.000 1.162 425 F CB 1.558 40.609 39.000 0.085 0.000 1.118 425 F HN 0.882 nan 8.300 nan 0.000 0.510 426 A N 5.137 127.700 122.820 -0.428 0.000 1.933 426 A HA 0.189 4.532 4.320 0.039 0.000 0.218 426 A C 2.001 179.351 177.584 -0.391 0.000 1.175 426 A CA 1.426 53.270 52.037 -0.321 0.000 0.628 426 A CB -1.567 17.329 19.000 -0.174 0.000 0.814 426 A HN 1.588 nan 8.150 nan 0.000 0.444 427 G N -0.591 107.627 108.800 -0.969 0.000 2.634 427 G HA2 -0.420 3.563 3.960 0.039 0.000 0.309 427 G HA3 -0.420 3.563 3.960 0.039 0.000 0.309 427 G C 0.596 175.508 174.900 0.020 0.000 1.265 427 G CA 0.847 45.722 45.100 -0.375 0.000 0.998 427 G HN 0.521 nan 8.290 nan 0.000 0.551 428 E N 1.350 121.618 120.200 0.115 0.000 2.478 428 E HA 0.025 4.398 4.350 0.039 0.000 0.198 428 E C 1.491 178.147 176.600 0.093 0.000 1.046 428 E CA 0.566 57.091 56.400 0.208 0.000 0.870 428 E CB -0.018 29.759 29.700 0.129 0.000 0.818 428 E HN 0.367 nan 8.360 nan 0.000 0.527 429 N N 0.417 119.134 118.700 0.028 0.000 2.279 429 N HA 0.013 4.776 4.740 0.039 0.000 0.226 429 N C 0.767 176.220 175.510 -0.094 0.000 1.126 429 N CA -0.032 52.983 53.050 -0.059 0.000 0.846 429 N CB 0.147 38.627 38.487 -0.011 0.000 1.050 429 N HN 0.269 nan 8.380 nan 0.000 0.502 430 F N 0.513 120.471 119.950 0.013 0.000 2.161 430 F HA -0.177 4.375 4.527 0.041 0.000 0.300 430 F C 2.345 178.201 175.800 0.092 0.000 1.089 430 F CA 1.172 59.198 58.000 0.042 0.000 1.282 430 F CB -0.779 38.283 39.000 0.103 0.000 1.010 430 F HN 0.086 nan 8.300 nan 0.000 0.485 431 H N -0.190 118.307 119.070 -0.954 0.000 2.352 431 H HA -0.139 4.440 4.556 0.038 0.000 0.299 431 H C 0.920 176.014 175.328 -0.390 0.000 1.097 431 H CA 2.319 57.983 56.048 -0.640 0.000 1.311 431 H CB -0.470 28.778 29.762 -0.858 0.000 1.377 431 H HN 0.364 nan 8.280 nan 0.000 0.504 432 H N -0.767 118.194 119.070 -0.182 0.000 2.490 432 H HA 0.252 4.832 4.556 0.039 0.000 0.285 432 H C 1.735 176.997 175.328 -0.109 0.000 1.127 432 H CA 0.446 56.403 56.048 -0.152 0.000 0.993 432 H CB 0.066 29.764 29.762 -0.107 0.000 1.653 432 H HN 0.548 nan 8.280 nan 0.000 0.557 433 G N 1.123 109.930 108.800 0.011 0.000 2.475 433 G HA2 -0.285 3.699 3.960 0.039 0.000 0.220 433 G HA3 -0.285 3.699 3.960 0.039 0.000 0.220 433 G C 1.491 176.344 174.900 -0.079 0.000 1.125 433 G CA 0.974 46.070 45.100 -0.006 0.000 0.755 433 G HN 0.493 nan 8.290 nan 0.000 0.565 434 D N 0.455 120.738 120.400 -0.196 0.000 2.264 434 D HA -0.075 4.588 4.640 0.039 0.000 0.208 434 D C 1.512 177.651 176.300 -0.268 0.000 0.966 434 D CA 0.692 54.448 54.000 -0.406 0.000 0.864 434 D CB -0.148 39.978 40.800 -1.125 0.000 0.933 434 D HN 0.168 nan 8.370 nan 0.000 0.499 435 K N 0.265 120.568 120.400 -0.161 0.000 2.387 435 K HA 0.255 4.598 4.320 0.039 0.000 0.198 435 K C 0.979 177.531 176.600 -0.080 0.000 1.022 435 K CA -0.413 55.802 56.287 -0.120 0.000 1.128 435 K CB 0.570 32.998 32.500 -0.120 0.000 0.853 435 K HN 0.292 nan 8.250 nan 0.000 0.523 436 L N 0.000 121.184 121.223 -0.065 0.000 2.949 436 L HA 0.000 4.363 4.340 0.039 0.000 0.249 436 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 436 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502