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 1ebg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSKVYARSV YDSRGNPTVE VELTTEKGVF RSIVPSGAST 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N 2.981 122.927 119.914 0.054 0.000 2.446 2 V HA 0.227 4.398 4.120 0.085 0.000 0.276 2 V C 1.255 177.399 176.094 0.082 0.000 1.030 2 V CA 1.088 63.451 62.300 0.104 0.000 1.033 2 V CB 0.645 32.595 31.823 0.212 0.000 0.993 2 V HN 1.007 nan 8.190 nan 0.000 0.477 3 S N 3.283 119.028 115.700 0.076 0.000 2.502 3 S HA 0.226 4.747 4.470 0.085 0.000 0.215 3 S C 0.475 175.112 174.600 0.063 0.000 1.009 3 S CA -0.122 58.111 58.200 0.056 0.000 0.908 3 S CB 0.347 63.572 63.200 0.042 0.000 0.801 3 S HN 0.737 nan 8.310 nan 0.000 0.505 4 K N 0.714 121.161 120.400 0.077 0.000 2.578 4 K HA 0.516 4.888 4.320 0.085 0.000 0.269 4 K C -2.363 174.282 176.600 0.075 0.000 0.941 4 K CA -0.428 55.904 56.287 0.074 0.000 0.847 4 K CB 2.183 34.714 32.500 0.052 0.000 1.397 4 K HN -0.031 nan 8.250 nan 0.000 0.422 5 V N 3.718 123.678 119.914 0.076 0.000 2.569 5 V HA 0.492 4.663 4.120 0.085 0.000 0.301 5 V C -1.533 174.633 176.094 0.119 0.000 1.044 5 V CA -0.796 61.525 62.300 0.035 0.000 0.874 5 V CB 1.382 33.167 31.823 -0.062 0.000 1.002 5 V HN 0.762 nan 8.190 nan 0.000 0.424 6 Y N 3.464 123.739 120.300 -0.041 0.000 2.513 6 Y HA 0.829 5.430 4.550 0.086 0.000 0.340 6 Y C -0.423 175.453 175.900 -0.040 0.000 1.055 6 Y CA -0.464 57.618 58.100 -0.030 0.000 1.020 6 Y CB 2.034 40.483 38.460 -0.018 0.000 1.301 6 Y HN 0.825 nan 8.280 nan 0.000 0.453 7 A N 5.444 127.778 122.820 -0.810 0.000 2.423 7 A HA 1.005 5.376 4.320 0.085 0.000 0.304 7 A C -1.291 175.808 177.584 -0.808 0.000 1.104 7 A CA -0.925 50.752 52.037 -0.600 0.000 0.757 7 A CB 1.729 20.520 19.000 -0.349 0.000 1.313 7 A HN 0.912 nan 8.150 nan 0.000 0.423 8 R N -0.457 119.800 120.500 -0.405 0.000 2.764 8 R HA 0.745 5.136 4.340 0.085 0.000 0.270 8 R C -0.875 175.297 176.300 -0.214 0.000 1.014 8 R CA -0.498 55.441 56.100 -0.267 0.000 0.904 8 R CB 1.384 31.625 30.300 -0.097 0.000 1.236 8 R HN 0.550 nan 8.270 nan 0.000 0.466 9 S N 0.590 116.164 115.700 -0.210 0.000 2.499 9 S HA 0.576 5.097 4.470 0.085 0.000 0.279 9 S C -0.108 174.310 174.600 -0.303 0.000 1.219 9 S CA -0.445 57.566 58.200 -0.314 0.000 1.062 9 S CB 0.772 63.725 63.200 -0.413 0.000 0.978 9 S HN 0.544 nan 8.310 nan 0.000 0.489 10 V N 3.134 122.845 119.914 -0.339 0.000 3.156 10 V HA 0.728 4.900 4.120 0.085 0.000 0.311 10 V C -1.783 174.088 176.094 -0.372 0.000 1.208 10 V CA -1.120 61.033 62.300 -0.244 0.000 1.063 10 V CB 0.877 32.661 31.823 -0.066 0.000 1.098 10 V HN 0.761 nan 8.190 nan 0.000 0.452 11 Y N 1.004 121.273 120.300 -0.053 0.000 2.360 11 Y HA 0.635 5.236 4.550 0.085 0.000 0.337 11 Y C 0.258 176.137 175.900 -0.036 0.000 1.039 11 Y CA -0.607 57.464 58.100 -0.048 0.000 1.109 11 Y CB 1.164 39.622 38.460 -0.004 0.000 1.201 11 Y HN 0.952 nan 8.280 nan 0.000 0.458 12 D N -0.668 119.792 120.400 0.100 0.000 2.451 12 D HA 0.056 4.747 4.640 0.085 0.000 0.259 12 D C 1.108 177.447 176.300 0.065 0.000 1.201 12 D CA -0.298 53.731 54.000 0.049 0.000 1.028 12 D CB 0.697 41.498 40.800 0.001 0.000 1.095 12 D HN 0.456 nan 8.370 nan 0.000 0.539 13 S N -0.766 114.954 115.700 0.033 0.000 2.493 13 S HA -0.190 4.331 4.470 0.085 0.000 0.243 13 S C 1.484 176.098 174.600 0.024 0.000 0.991 13 S CA 0.646 58.862 58.200 0.026 0.000 0.957 13 S CB -0.384 62.825 63.200 0.013 0.000 0.756 13 S HN 0.551 nan 8.310 nan 0.000 0.521 14 R N 0.101 120.618 120.500 0.028 0.000 2.397 14 R HA 0.277 4.668 4.340 0.085 0.000 0.241 14 R C 1.135 177.471 176.300 0.060 0.000 0.914 14 R CA 0.449 56.568 56.100 0.031 0.000 1.071 14 R CB 0.185 30.497 30.300 0.020 0.000 1.116 14 R HN 0.567 nan 8.270 nan 0.000 0.524 15 G N 1.176 110.030 108.800 0.090 0.000 2.149 15 G HA2 -0.273 3.738 3.960 0.085 0.000 0.235 15 G HA3 -0.273 3.738 3.960 0.085 0.000 0.235 15 G C -0.605 174.448 174.900 0.255 0.000 1.018 15 G CA -0.023 45.158 45.100 0.135 0.000 0.728 15 G HN 0.392 nan 8.290 nan 0.000 0.508 16 N N 0.948 119.760 118.700 0.187 0.000 2.361 16 N HA 0.608 5.400 4.740 0.085 0.000 0.302 16 N C -2.775 172.712 175.510 -0.038 0.000 1.074 16 N CA -1.892 51.223 53.050 0.108 0.000 0.850 16 N CB 2.171 40.676 38.487 0.031 0.000 1.228 16 N HN -0.006 nan 8.380 nan 0.000 0.491 17 P HA 0.091 nan 4.420 nan 0.000 0.271 17 P C -0.622 176.438 177.300 -0.400 0.000 1.218 17 P CA 0.015 62.733 63.100 -0.638 0.000 0.780 17 P CB 1.016 32.048 31.700 -1.112 0.000 0.901 18 T N 0.808 115.135 114.554 -0.379 0.000 2.816 18 T HA 0.418 4.819 4.350 0.085 0.000 0.299 18 T C -1.224 173.329 174.700 -0.245 0.000 1.230 18 T CA -0.608 61.343 62.100 -0.249 0.000 1.007 18 T CB 0.860 69.637 68.868 -0.152 0.000 1.289 18 T HN -0.027 nan 8.240 nan 0.000 0.508 19 V N 2.840 122.642 119.914 -0.186 0.000 2.465 19 V HA 0.530 4.701 4.120 0.085 0.000 0.279 19 V C 0.154 176.165 176.094 -0.139 0.000 1.045 19 V CA -0.416 61.780 62.300 -0.173 0.000 0.938 19 V CB 1.121 32.853 31.823 -0.151 0.000 0.986 19 V HN 0.850 nan 8.190 nan 0.000 0.467 20 E N 4.150 124.266 120.200 -0.141 0.000 2.210 20 E HA 0.656 5.057 4.350 0.085 0.000 0.266 20 E C -1.730 174.805 176.600 -0.109 0.000 0.883 20 E CA -0.522 55.817 56.400 -0.101 0.000 0.761 20 E CB 2.112 31.770 29.700 -0.069 0.000 1.156 20 E HN 0.451 nan 8.360 nan 0.000 0.412 21 V N 3.849 123.713 119.914 -0.083 0.000 2.628 21 V HA 0.399 4.570 4.120 0.085 0.000 0.306 21 V C -0.525 175.559 176.094 -0.016 0.000 1.045 21 V CA -0.727 61.525 62.300 -0.079 0.000 0.905 21 V CB 1.863 33.624 31.823 -0.103 0.000 0.997 21 V HN 0.761 nan 8.190 nan 0.000 0.436 22 E N 3.142 123.359 120.200 0.027 0.000 2.210 22 E HA 0.589 4.990 4.350 0.085 0.000 0.266 22 E C -1.575 175.068 176.600 0.072 0.000 0.883 22 E CA -0.753 55.691 56.400 0.074 0.000 0.761 22 E CB 2.664 32.439 29.700 0.125 0.000 1.156 22 E HN 0.368 nan 8.360 nan 0.000 0.412 23 L N 2.287 123.565 121.223 0.092 0.000 2.333 23 L HA 0.368 4.759 4.340 0.085 0.000 0.280 23 L C -0.692 176.285 176.870 0.179 0.000 1.004 23 L CA -0.137 54.763 54.840 0.101 0.000 0.820 23 L CB 2.067 44.185 42.059 0.098 0.000 1.247 23 L HN 0.458 nan 8.230 nan 0.000 0.416 24 T N 2.020 116.654 114.554 0.132 0.000 2.824 24 T HA 0.760 5.162 4.350 0.085 0.000 0.280 24 T C -0.059 174.731 174.700 0.151 0.000 0.995 24 T CA -0.523 61.657 62.100 0.133 0.000 1.009 24 T CB 1.429 70.336 68.868 0.065 0.000 0.955 24 T HN 0.724 nan 8.240 nan 0.000 0.452 25 T N -1.287 113.381 114.554 0.190 0.000 2.778 25 T HA 0.390 4.792 4.350 0.085 0.000 0.293 25 T C 1.123 175.899 174.700 0.127 0.000 1.144 25 T CA -0.836 61.355 62.100 0.152 0.000 1.010 25 T CB 1.509 70.470 68.868 0.155 0.000 1.325 25 T HN 0.436 nan 8.240 nan 0.000 0.515 26 E N 0.842 121.095 120.200 0.087 0.000 2.209 26 E HA -0.158 4.243 4.350 0.085 0.000 0.196 26 E C 1.283 177.936 176.600 0.087 0.000 0.993 26 E CA 1.133 57.572 56.400 0.065 0.000 0.819 26 E CB -0.317 29.406 29.700 0.039 0.000 0.745 26 E HN 0.652 nan 8.360 nan 0.000 0.477 27 K N 0.857 121.345 120.400 0.147 0.000 2.296 27 K HA 0.118 4.489 4.320 0.085 0.000 0.200 27 K C 1.128 177.850 176.600 0.203 0.000 1.048 27 K CA 0.908 57.316 56.287 0.202 0.000 0.966 27 K CB 0.446 33.080 32.500 0.222 0.000 0.754 27 K HN 0.345 nan 8.250 nan 0.000 0.466 28 G N -0.062 108.841 108.800 0.171 0.000 2.302 28 G HA2 -0.032 3.979 3.960 0.085 0.000 0.264 28 G HA3 -0.032 3.979 3.960 0.085 0.000 0.264 28 G C -1.609 173.143 174.900 -0.248 0.000 1.335 28 G CA -0.822 44.204 45.100 -0.124 0.000 0.982 28 G HN -0.125 nan 8.290 nan 0.000 0.473 29 V N 0.755 120.359 119.914 -0.516 0.000 2.398 29 V HA 0.706 4.877 4.120 0.085 0.000 0.286 29 V C -0.776 174.897 176.094 -0.701 0.000 1.026 29 V CA -0.386 61.691 62.300 -0.372 0.000 0.868 29 V CB 0.844 32.550 31.823 -0.194 0.000 0.982 29 V HN 0.540 nan 8.190 nan 0.000 0.443 30 F N 3.886 123.841 119.950 0.007 0.000 2.458 30 F HA 0.724 5.302 4.527 0.086 0.000 0.336 30 F C 0.256 176.058 175.800 0.003 0.000 1.114 30 F CA -0.653 57.353 58.000 0.009 0.000 0.987 30 F CB 1.498 40.504 39.000 0.009 0.000 1.130 30 F HN 0.382 nan 8.300 nan 0.000 0.458 31 R N 1.337 121.919 120.500 0.137 0.000 2.832 31 R HA 0.843 5.234 4.340 0.085 0.000 0.271 31 R C -1.113 175.227 176.300 0.066 0.000 0.996 31 R CA -0.584 55.561 56.100 0.074 0.000 0.977 31 R CB 1.991 32.314 30.300 0.038 0.000 1.168 31 R HN 0.794 nan 8.270 nan 0.000 0.482 32 S N 3.240 118.949 115.700 0.016 0.000 2.542 32 S HA 0.470 4.991 4.470 0.085 0.000 0.276 32 S C -1.224 173.352 174.600 -0.041 0.000 1.148 32 S CA -0.848 57.340 58.200 -0.019 0.000 0.886 32 S CB 1.015 64.169 63.200 -0.077 0.000 1.109 32 S HN 0.539 nan 8.310 nan 0.000 0.458 33 I N 2.952 123.502 120.570 -0.034 0.000 2.509 33 I HA 0.531 4.752 4.170 0.085 0.000 0.293 33 I C -0.558 175.527 176.117 -0.053 0.000 1.020 33 I CA -1.279 59.995 61.300 -0.042 0.000 1.088 33 I CB 2.184 40.174 38.000 -0.017 0.000 1.267 33 I HN 0.447 nan 8.210 nan 0.000 0.430 34 V N 6.749 126.621 119.914 -0.070 0.000 2.509 34 V HA 0.343 4.515 4.120 0.085 0.000 0.284 34 V C -1.946 174.116 176.094 -0.054 0.000 1.047 34 V CA -1.293 60.965 62.300 -0.069 0.000 0.952 34 V CB 1.060 32.832 31.823 -0.085 0.000 0.988 34 V HN 0.605 nan 8.190 nan 0.000 0.469 35 P HA 0.430 nan 4.420 nan 0.000 0.284 35 P C -0.855 176.418 177.300 -0.046 0.000 1.292 35 P CA -0.661 62.419 63.100 -0.033 0.000 0.800 35 P CB 1.196 32.889 31.700 -0.011 0.000 1.188 36 S N -1.339 114.330 115.700 -0.052 0.000 2.592 36 S HA 0.605 5.126 4.470 0.085 0.000 0.275 36 S C -0.301 174.265 174.600 -0.056 0.000 1.169 36 S CA -0.604 57.565 58.200 -0.052 0.000 0.958 36 S CB 0.214 63.381 63.200 -0.054 0.000 1.095 36 S HN 0.630 nan 8.310 nan 0.000 0.471 37 G N 1.857 110.632 108.800 -0.041 0.000 2.547 37 G HA2 0.651 4.662 3.960 0.085 0.000 0.291 37 G HA3 0.651 4.662 3.960 0.085 0.000 0.291 37 G C 0.733 175.632 174.900 -0.003 0.000 1.211 37 G CA -0.050 45.032 45.100 -0.030 0.000 0.950 37 G HN 1.116 nan 8.290 nan 0.000 0.504 38 A N -0.688 122.157 122.820 0.042 0.000 1.995 38 A HA 0.343 4.714 4.320 0.085 0.000 0.200 38 A C 1.625 179.252 177.584 0.070 0.000 1.566 38 A CA 1.076 53.156 52.037 0.073 0.000 0.895 38 A CB -0.163 18.912 19.000 0.124 0.000 1.046 38 A HN 1.122 nan 8.150 nan 0.000 0.523 39 S N 2.224 117.976 115.700 0.087 0.000 3.965 39 S HA 0.350 4.872 4.470 0.085 0.000 0.195 39 S C 0.126 174.728 174.600 0.003 0.000 1.449 39 S CA 0.110 58.325 58.200 0.025 0.000 0.965 39 S CB -1.037 62.159 63.200 -0.007 0.000 1.459 39 S HN 0.562 nan 8.310 nan 0.000 0.476 40 T N 0.083 114.635 114.554 -0.002 0.000 2.794 40 T HA 0.556 4.957 4.350 0.085 0.000 0.296 40 T C 0.843 175.523 174.700 -0.033 0.000 0.949 40 T CA -0.527 61.565 62.100 -0.013 0.000 1.101 40 T CB 0.855 69.716 68.868 -0.013 0.000 0.905 40 T HN 0.525 nan 8.240 nan 0.000 0.516 41 G N 1.639 110.420 108.800 -0.033 0.000 2.559 41 G HA2 0.292 4.303 3.960 0.085 0.000 0.235 41 G HA3 0.292 4.303 3.960 0.085 0.000 0.235 41 G C 1.275 176.119 174.900 -0.094 0.000 1.266 41 G CA -0.356 44.712 45.100 -0.054 0.000 0.847 41 G HN 1.177 nan 8.290 nan 0.000 0.583 42 V N -0.832 118.961 119.914 -0.201 0.000 2.407 42 V HA -0.159 4.012 4.120 0.085 0.000 0.248 42 V C 1.827 177.737 176.094 -0.307 0.000 1.055 42 V CA 1.834 63.953 62.300 -0.301 0.000 1.049 42 V CB -0.900 30.657 31.823 -0.443 0.000 0.662 42 V HN 0.733 nan 8.190 nan 0.000 0.455 43 H N 0.689 119.758 119.070 -0.002 0.000 2.543 43 H HA 0.351 4.958 4.556 0.085 0.000 0.269 43 H C 0.647 175.974 175.328 -0.003 0.000 1.005 43 H CA 0.115 56.164 56.048 0.002 0.000 1.146 43 H CB -0.139 29.628 29.762 0.010 0.000 1.353 43 H HN 0.656 nan 8.280 nan 0.000 0.595 44 E N 0.810 121.044 120.200 0.056 0.000 2.392 44 E HA 0.381 4.783 4.350 0.085 0.000 0.259 44 E C 0.282 176.898 176.600 0.026 0.000 1.108 44 E CA -0.481 55.940 56.400 0.036 0.000 0.916 44 E CB 1.141 30.847 29.700 0.009 0.000 0.989 44 E HN 0.255 nan 8.360 nan 0.000 0.432 45 A N 1.991 124.821 122.820 0.018 0.000 2.448 45 A HA 0.061 4.432 4.320 0.085 0.000 0.239 45 A C -0.128 177.456 177.584 0.000 0.000 1.080 45 A CA -0.264 51.779 52.037 0.009 0.000 0.779 45 A CB 0.136 19.138 19.000 0.002 0.000 1.026 45 A HN 0.566 nan 8.150 nan 0.000 0.499 46 L N 0.869 122.092 121.223 -0.001 0.000 2.477 46 L HA 0.167 4.558 4.340 0.085 0.000 0.272 46 L C 0.620 177.482 176.870 -0.014 0.000 1.157 46 L CA 0.372 55.209 54.840 -0.006 0.000 0.889 46 L CB 0.309 42.367 42.059 -0.002 0.000 1.158 46 L HN 0.760 nan 8.230 nan 0.000 0.473 47 E N 6.729 126.917 120.200 -0.019 0.000 2.055 47 E HA 0.188 4.590 4.350 0.085 0.000 0.274 47 E C -0.678 175.904 176.600 -0.030 0.000 0.949 47 E CA -0.652 55.731 56.400 -0.029 0.000 0.775 47 E CB 0.993 30.673 29.700 -0.033 0.000 1.097 47 E HN 0.717 nan 8.360 nan 0.000 0.404 48 M N 5.569 125.150 119.600 -0.032 0.000 2.146 48 M HA 0.250 4.781 4.480 0.085 0.000 0.352 48 M C -0.892 175.375 176.300 -0.054 0.000 1.343 48 M CA -0.136 55.149 55.300 -0.026 0.000 1.115 48 M CB 0.332 32.930 32.600 -0.002 0.000 1.657 48 M HN 0.368 nan 8.290 nan 0.000 0.471 49 R N 3.477 123.944 120.500 -0.055 0.000 2.670 49 R HA 0.252 4.643 4.340 0.085 0.000 0.289 49 R C -0.120 176.102 176.300 -0.130 0.000 0.965 49 R CA -0.727 55.318 56.100 -0.092 0.000 0.899 49 R CB 1.377 31.641 30.300 -0.060 0.000 1.173 49 R HN 0.719 nan 8.270 nan 0.000 0.456 50 D N 0.950 121.209 120.400 -0.234 0.000 2.178 50 D HA -0.060 4.631 4.640 0.085 0.000 0.201 50 D C 1.277 177.483 176.300 -0.157 0.000 0.980 50 D CA 1.747 55.509 54.000 -0.397 0.000 0.842 50 D CB 0.070 40.627 40.800 -0.404 0.000 0.948 50 D HN 0.949 nan 8.370 nan 0.000 0.472 51 G N 1.037 109.800 108.800 -0.061 0.000 2.168 51 G HA2 -0.302 3.709 3.960 0.085 0.000 0.263 51 G HA3 -0.302 3.709 3.960 0.085 0.000 0.263 51 G C 0.067 174.976 174.900 0.014 0.000 0.977 51 G CA 0.443 45.539 45.100 -0.007 0.000 0.659 51 G HN 0.421 nan 8.290 nan 0.000 0.533 52 D N 0.625 121.035 120.400 0.017 0.000 2.374 52 D HA 0.320 5.012 4.640 0.085 0.000 0.240 52 D C 1.605 177.931 176.300 0.042 0.000 1.229 52 D CA -0.298 53.722 54.000 0.034 0.000 0.895 52 D CB 0.245 41.069 40.800 0.041 0.000 1.046 52 D HN 0.367 nan 8.370 nan 0.000 0.498 53 K N 1.365 121.782 120.400 0.030 0.000 2.442 53 K HA -0.108 4.263 4.320 0.085 0.000 0.199 53 K C 1.514 178.118 176.600 0.008 0.000 1.044 53 K CA 0.921 57.223 56.287 0.025 0.000 0.941 53 K CB 0.029 32.541 32.500 0.020 0.000 0.759 53 K HN 0.383 nan 8.250 nan 0.000 0.472 54 S N 0.131 115.829 115.700 -0.004 0.000 2.575 54 S HA 0.106 4.628 4.470 0.085 0.000 0.215 54 S C 0.156 174.702 174.600 -0.090 0.000 0.966 54 S CA -0.167 58.011 58.200 -0.037 0.000 0.911 54 S CB 0.207 63.388 63.200 -0.031 0.000 0.780 54 S HN -0.006 nan 8.310 nan 0.000 0.514 55 K N 0.531 120.892 120.400 -0.065 0.000 2.535 55 K HA 0.358 4.729 4.320 0.085 0.000 0.250 55 K C -0.924 175.713 176.600 0.061 0.000 0.948 55 K CA -0.587 55.590 56.287 -0.184 0.000 0.796 55 K CB 0.873 33.258 32.500 -0.191 0.000 1.216 55 K HN 0.134 nan 8.250 nan 0.000 0.432 56 W N 5.002 126.317 121.300 0.025 0.000 5.692 56 W HA -0.303 4.409 4.660 0.086 0.000 0.371 56 W C -0.404 176.127 176.519 0.019 0.000 1.354 56 W CA 0.592 57.959 57.345 0.037 0.000 0.955 56 W CB -1.652 27.822 29.460 0.022 0.000 2.465 56 W HN 0.791 nan 8.180 nan 0.000 1.554 57 M N -1.743 117.945 119.600 0.146 0.000 2.461 57 M HA -0.236 4.295 4.480 0.085 0.000 0.203 57 M C 1.214 177.575 176.300 0.101 0.000 0.428 57 M CA 2.060 57.420 55.300 0.100 0.000 0.509 57 M CB -2.629 30.030 32.600 0.098 0.000 1.851 57 M HN 0.905 nan 8.290 nan 0.000 0.834 58 G N 0.301 109.171 108.800 0.116 0.000 2.221 58 G HA2 -0.297 3.714 3.960 0.085 0.000 0.265 58 G HA3 -0.297 3.714 3.960 0.085 0.000 0.265 58 G C 0.592 175.537 174.900 0.076 0.000 1.041 58 G CA 0.811 45.963 45.100 0.086 0.000 0.807 58 G HN 0.609 nan 8.290 nan 0.000 0.502 59 K N -0.032 120.443 120.400 0.125 0.000 2.506 59 K HA 0.278 4.650 4.320 0.085 0.000 0.204 59 K C 1.463 178.028 176.600 -0.059 0.000 1.045 59 K CA 0.117 56.428 56.287 0.040 0.000 1.074 59 K CB 0.977 33.507 32.500 0.050 0.000 0.842 59 K HN 0.401 nan 8.250 nan 0.000 0.514 60 G N 0.895 109.694 108.800 -0.001 0.000 2.636 60 G HA2 0.194 4.205 3.960 0.085 0.000 0.246 60 G HA3 0.194 4.205 3.960 0.085 0.000 0.246 60 G C 0.500 175.212 174.900 -0.313 0.000 1.216 60 G CA -0.310 44.625 45.100 -0.275 0.000 0.854 60 G HN 0.063 nan 8.290 nan 0.000 0.572 61 V N -0.061 119.598 119.914 -0.425 0.000 2.778 61 V HA 0.321 4.492 4.120 0.085 0.000 0.356 61 V C 1.287 177.251 176.094 -0.216 0.000 1.283 61 V CA -0.300 61.827 62.300 -0.288 0.000 1.247 61 V CB -0.394 31.259 31.823 -0.284 0.000 1.408 61 V HN 0.587 nan 8.190 nan 0.000 0.620 62 L N -0.843 120.279 121.223 -0.168 0.000 2.093 62 L HA 0.011 4.402 4.340 0.085 0.000 0.208 62 L C 2.662 179.609 176.870 0.127 0.000 1.085 62 L CA 1.989 56.821 54.840 -0.015 0.000 0.755 62 L CB -0.833 41.277 42.059 0.086 0.000 0.904 62 L HN 0.501 nan 8.230 nan 0.000 0.435 63 H N -0.026 119.018 119.070 -0.044 0.000 2.267 63 H HA -0.176 4.432 4.556 0.085 0.000 0.297 63 H C 2.403 177.698 175.328 -0.054 0.000 1.080 63 H CA 0.848 56.875 56.048 -0.036 0.000 1.278 63 H CB -0.003 29.745 29.762 -0.024 0.000 1.365 63 H HN 0.400 nan 8.280 nan 0.000 0.489 64 A N 0.855 123.720 122.820 0.075 0.000 1.892 64 A HA -0.178 4.193 4.320 0.085 0.000 0.218 64 A C 2.694 180.250 177.584 -0.048 0.000 1.188 64 A CA 1.864 53.895 52.037 -0.010 0.000 0.631 64 A CB -0.979 17.988 19.000 -0.056 0.000 0.822 64 A HN 0.218 nan 8.150 nan 0.000 0.447 65 V N 0.143 120.013 119.914 -0.074 0.000 2.343 65 V HA -0.269 3.903 4.120 0.085 0.000 0.247 65 V C 2.562 178.603 176.094 -0.088 0.000 1.051 65 V CA 2.327 64.556 62.300 -0.118 0.000 1.036 65 V CB -0.599 31.133 31.823 -0.152 0.000 0.654 65 V HN 0.574 nan 8.190 nan 0.000 0.451 66 K N 0.203 120.584 120.400 -0.031 0.000 2.057 66 K HA -0.204 4.167 4.320 0.085 0.000 0.207 66 K C 1.934 178.521 176.600 -0.023 0.000 1.049 66 K CA 1.981 58.257 56.287 -0.018 0.000 0.931 66 K CB -0.332 32.169 32.500 0.003 0.000 0.714 66 K HN 0.607 nan 8.250 nan 0.000 0.440 67 N N -0.108 118.581 118.700 -0.020 0.000 2.205 67 N HA -0.155 4.636 4.740 0.085 0.000 0.186 67 N C 1.700 177.200 175.510 -0.016 0.000 1.015 67 N CA 0.918 53.959 53.050 -0.015 0.000 0.862 67 N CB 0.097 38.577 38.487 -0.012 0.000 0.986 67 N HN -0.041 nan 8.380 nan 0.000 0.429 68 V N 1.276 121.164 119.914 -0.044 0.000 2.323 68 V HA -0.141 4.030 4.120 0.085 0.000 0.244 68 V C 1.790 177.863 176.094 -0.034 0.000 1.041 68 V CA 1.390 63.657 62.300 -0.054 0.000 1.025 68 V CB -0.400 31.358 31.823 -0.107 0.000 0.656 68 V HN 0.353 nan 8.190 nan 0.000 0.451 69 N N 0.323 118.995 118.700 -0.047 0.000 2.135 69 N HA -0.115 4.676 4.740 0.085 0.000 0.186 69 N C 1.527 177.056 175.510 0.032 0.000 1.027 69 N CA 1.536 54.584 53.050 -0.004 0.000 0.849 69 N CB -0.310 38.164 38.487 -0.021 0.000 1.002 69 N HN 0.420 nan 8.380 nan 0.000 0.425 70 D N -0.492 119.920 120.400 0.019 0.000 2.249 70 D HA 0.040 4.731 4.640 0.085 0.000 0.205 70 D C 1.796 178.117 176.300 0.035 0.000 0.962 70 D CA 0.418 54.434 54.000 0.027 0.000 0.860 70 D CB 0.475 41.282 40.800 0.012 0.000 0.955 70 D HN 0.049 nan 8.370 nan 0.000 0.505 71 V N 0.018 119.953 119.914 0.036 0.000 2.840 71 V HA 0.093 4.265 4.120 0.085 0.000 0.234 71 V C 2.352 178.503 176.094 0.095 0.000 1.159 71 V CA -0.007 62.324 62.300 0.051 0.000 1.194 71 V CB -0.054 31.787 31.823 0.029 0.000 0.971 71 V HN 0.014 nan 8.190 nan 0.000 0.494 72 I N 1.263 121.890 120.570 0.094 0.000 2.099 72 I HA -0.250 3.971 4.170 0.085 0.000 0.239 72 I C 2.851 179.086 176.117 0.198 0.000 1.066 72 I CA 1.804 63.203 61.300 0.164 0.000 1.324 72 I CB -0.669 37.389 38.000 0.096 0.000 1.037 72 I HN 0.339 nan 8.210 nan 0.000 0.401 73 A N 1.568 124.453 122.820 0.109 0.000 1.881 73 A HA -0.206 4.165 4.320 0.085 0.000 0.219 73 A C 0.131 177.809 177.584 0.157 0.000 1.215 73 A CA 2.496 54.600 52.037 0.112 0.000 0.648 73 A CB -2.266 16.779 19.000 0.075 0.000 0.832 73 A HN 0.306 nan 8.150 nan 0.000 0.455 74 P HA -0.202 nan 4.420 nan 0.000 0.215 74 P C 1.688 179.072 177.300 0.139 0.000 1.163 74 P CA 2.366 65.536 63.100 0.116 0.000 0.894 74 P CB -0.271 31.484 31.700 0.091 0.000 0.791 75 A N -1.523 121.421 122.820 0.207 0.000 1.898 75 A HA -0.161 4.210 4.320 0.085 0.000 0.216 75 A C 2.178 179.870 177.584 0.179 0.000 1.181 75 A CA 1.220 53.426 52.037 0.283 0.000 0.620 75 A CB -1.787 17.493 19.000 0.467 0.000 0.819 75 A HN 0.109 nan 8.150 nan 0.000 0.442 76 F N 0.695 120.622 119.950 -0.039 0.000 2.069 76 F HA -0.203 4.375 4.527 0.085 0.000 0.298 76 F C 2.339 177.964 175.800 -0.292 0.000 1.113 76 F CA 2.167 59.905 58.000 -0.436 0.000 1.214 76 F CB -0.255 38.606 39.000 -0.232 0.000 0.978 76 F HN 0.041 nan 8.300 nan 0.000 0.474 77 V N 0.641 120.615 119.914 0.100 0.000 2.343 77 V HA -0.316 3.855 4.120 0.085 0.000 0.247 77 V C 2.282 178.342 176.094 -0.057 0.000 1.051 77 V CA 2.184 64.511 62.300 0.046 0.000 1.036 77 V CB -0.673 31.206 31.823 0.094 0.000 0.654 77 V HN 0.308 nan 8.190 nan 0.000 0.451 78 K N 0.541 120.920 120.400 -0.036 0.000 2.057 78 K HA -0.101 4.270 4.320 0.085 0.000 0.207 78 K C 2.325 178.870 176.600 -0.091 0.000 1.049 78 K CA 1.434 57.701 56.287 -0.033 0.000 0.931 78 K CB -0.494 32.018 32.500 0.020 0.000 0.714 78 K HN 0.447 nan 8.250 nan 0.000 0.440 79 A N 1.954 124.665 122.820 -0.180 0.000 2.032 79 A HA -0.247 4.124 4.320 0.085 0.000 0.221 79 A C 0.843 178.275 177.584 -0.253 0.000 1.165 79 A CA 1.539 53.437 52.037 -0.232 0.000 0.645 79 A CB -0.768 17.969 19.000 -0.438 0.000 0.807 79 A HN 0.615 nan 8.150 nan 0.000 0.453 80 N N -1.211 117.317 118.700 -0.287 0.000 2.708 80 N HA -0.135 4.656 4.740 0.085 0.000 0.255 80 N C -0.430 174.933 175.510 -0.244 0.000 1.046 80 N CA 0.773 53.694 53.050 -0.215 0.000 0.715 80 N CB -1.657 36.759 38.487 -0.118 0.000 0.895 80 N HN 0.527 nan 8.380 nan 0.000 0.545 81 I N -0.859 119.473 120.570 -0.396 0.000 2.662 81 I HA 0.145 4.366 4.170 0.085 0.000 0.291 81 I C 0.772 176.783 176.117 -0.178 0.000 1.046 81 I CA -0.535 60.573 61.300 -0.320 0.000 1.361 81 I CB 0.775 38.474 38.000 -0.502 0.000 1.429 81 I HN 0.233 nan 8.210 nan 0.000 0.558 82 D N 4.015 124.352 120.400 -0.105 0.000 2.374 82 D HA 0.124 4.816 4.640 0.085 0.000 0.240 82 D C 1.162 177.446 176.300 -0.027 0.000 1.229 82 D CA -0.409 53.557 54.000 -0.057 0.000 0.895 82 D CB 1.141 41.919 40.800 -0.036 0.000 1.046 82 D HN 0.406 nan 8.370 nan 0.000 0.498 83 V N 2.761 122.665 119.914 -0.017 0.000 2.546 83 V HA -0.260 3.911 4.120 0.085 0.000 0.254 83 V C 1.759 177.861 176.094 0.015 0.000 1.076 83 V CA 1.347 63.655 62.300 0.013 0.000 1.087 83 V CB -0.696 31.116 31.823 -0.017 0.000 0.674 83 V HN 0.417 nan 8.190 nan 0.000 0.470 84 K N 0.547 120.942 120.400 -0.009 0.000 2.362 84 K HA -0.052 4.319 4.320 0.085 0.000 0.200 84 K C 0.767 177.429 176.600 0.102 0.000 1.046 84 K CA 1.049 57.355 56.287 0.032 0.000 0.952 84 K CB -0.195 32.308 32.500 0.005 0.000 0.753 84 K HN 0.525 nan 8.250 nan 0.000 0.466 85 D N 1.119 121.555 120.400 0.060 0.000 2.518 85 D HA 0.010 4.702 4.640 0.085 0.000 0.230 85 D C 0.874 177.216 176.300 0.069 0.000 1.138 85 D CA -0.094 53.940 54.000 0.057 0.000 0.964 85 D CB 0.917 41.732 40.800 0.026 0.000 1.011 85 D HN -0.093 nan 8.370 nan 0.000 0.517 86 Q N 2.858 122.713 119.800 0.092 0.000 2.096 86 Q HA -0.250 4.141 4.340 0.085 0.000 0.208 86 Q C 1.759 177.803 176.000 0.073 0.000 0.993 86 Q CA 1.904 57.761 55.803 0.090 0.000 0.862 86 Q CB 0.054 28.843 28.738 0.086 0.000 0.915 86 Q HN 0.437 nan 8.270 nan 0.000 0.416 87 K N -0.933 119.499 120.400 0.053 0.000 2.044 87 K HA -0.222 4.149 4.320 0.085 0.000 0.210 87 K C 1.907 178.542 176.600 0.059 0.000 1.049 87 K CA 1.412 57.727 56.287 0.046 0.000 0.927 87 K CB -0.391 32.127 32.500 0.029 0.000 0.713 87 K HN 0.283 nan 8.250 nan 0.000 0.443 88 A N 0.854 123.706 122.820 0.053 0.000 1.859 88 A HA -0.172 4.199 4.320 0.085 0.000 0.217 88 A C 2.294 179.936 177.584 0.095 0.000 1.198 88 A CA 2.090 54.160 52.037 0.055 0.000 0.629 88 A CB -1.008 18.005 19.000 0.021 0.000 0.830 88 A HN 0.193 nan 8.150 nan 0.000 0.446 89 V N 0.831 120.807 119.914 0.102 0.000 2.250 89 V HA -0.336 3.835 4.120 0.085 0.000 0.250 89 V C 2.279 178.522 176.094 0.248 0.000 1.060 89 V CA 2.550 64.963 62.300 0.188 0.000 1.030 89 V CB -0.946 30.994 31.823 0.195 0.000 0.643 89 V HN 0.553 nan 8.190 nan 0.000 0.445 90 D N -0.346 120.151 120.400 0.162 0.000 2.117 90 D HA -0.149 4.542 4.640 0.085 0.000 0.197 90 D C 1.956 178.334 176.300 0.130 0.000 0.987 90 D CA 1.361 55.441 54.000 0.133 0.000 0.829 90 D CB -0.464 40.382 40.800 0.078 0.000 0.961 90 D HN 0.434 nan 8.370 nan 0.000 0.460 91 D N 0.004 120.472 120.400 0.114 0.000 2.123 91 D HA -0.163 4.528 4.640 0.085 0.000 0.196 91 D C 1.864 178.227 176.300 0.105 0.000 0.992 91 D CA 0.447 54.498 54.000 0.084 0.000 0.833 91 D CB -0.495 40.342 40.800 0.061 0.000 0.954 91 D HN 0.207 nan 8.370 nan 0.000 0.455 92 F N 1.305 121.274 119.950 0.032 0.000 2.095 92 F HA -0.166 4.412 4.527 0.085 0.000 0.298 92 F C 2.153 177.992 175.800 0.066 0.000 1.104 92 F CA 1.235 59.256 58.000 0.035 0.000 1.232 92 F CB -0.251 38.765 39.000 0.028 0.000 0.987 92 F HN -0.112 nan 8.300 nan 0.000 0.475 93 L N -0.076 121.348 121.223 0.335 0.000 2.056 93 L HA -0.213 4.178 4.340 0.085 0.000 0.207 93 L C 2.468 179.355 176.870 0.029 0.000 1.078 93 L CA 1.386 56.351 54.840 0.209 0.000 0.749 93 L CB -0.774 41.418 42.059 0.222 0.000 0.901 93 L HN 0.174 nan 8.230 nan 0.000 0.433 94 I N -0.152 120.433 120.570 0.025 0.000 2.226 94 I HA -0.291 3.930 4.170 0.085 0.000 0.245 94 I C 2.903 178.985 176.117 -0.059 0.000 1.100 94 I CA 1.524 62.817 61.300 -0.012 0.000 1.374 94 I CB -0.396 37.605 38.000 0.001 0.000 1.057 94 I HN 0.366 nan 8.210 nan 0.000 0.413 95 S N 1.393 117.036 115.700 -0.096 0.000 2.370 95 S HA -0.232 4.289 4.470 0.085 0.000 0.226 95 S C 2.081 176.569 174.600 -0.186 0.000 1.033 95 S CA 1.166 59.281 58.200 -0.141 0.000 1.011 95 S CB -0.776 62.325 63.200 -0.165 0.000 0.852 95 S HN 0.333 nan 8.310 nan 0.000 0.457 96 L N 2.190 123.249 121.223 -0.274 0.000 2.131 96 L HA -0.010 4.381 4.340 0.085 0.000 0.210 96 L C 2.108 178.907 176.870 -0.119 0.000 1.092 96 L CA 2.365 57.053 54.840 -0.253 0.000 0.759 96 L CB -0.961 40.903 42.059 -0.325 0.000 0.903 96 L HN 0.531 nan 8.230 nan 0.000 0.435 97 D N -1.793 118.558 120.400 -0.081 0.000 2.162 97 D HA 0.028 4.719 4.640 0.085 0.000 0.205 97 D C 1.818 178.091 176.300 -0.046 0.000 0.964 97 D CA 1.323 55.294 54.000 -0.048 0.000 0.847 97 D CB 0.071 40.854 40.800 -0.029 0.000 0.988 97 D HN 0.369 nan 8.370 nan 0.000 0.480 98 G N -0.179 108.590 108.800 -0.050 0.000 2.257 98 G HA2 -0.319 3.692 3.960 0.085 0.000 0.267 98 G HA3 -0.319 3.692 3.960 0.085 0.000 0.267 98 G C 0.650 175.532 174.900 -0.029 0.000 0.984 98 G CA 1.280 46.354 45.100 -0.043 0.000 0.626 98 G HN 0.742 nan 8.290 nan 0.000 0.540 99 T N -2.513 112.027 114.554 -0.023 0.000 2.934 99 T HA 0.793 5.194 4.350 0.085 0.000 0.283 99 T C 1.528 176.220 174.700 -0.012 0.000 1.005 99 T CA 0.382 62.473 62.100 -0.015 0.000 1.041 99 T CB 1.871 70.733 68.868 -0.011 0.000 1.042 99 T HN 1.320 nan 8.240 nan 0.000 0.505 100 A N 1.565 124.380 122.820 -0.008 0.000 1.969 100 A HA 0.017 4.389 4.320 0.085 0.000 0.218 100 A C 1.695 179.279 177.584 -0.001 0.000 1.169 100 A CA 1.240 53.273 52.037 -0.006 0.000 0.635 100 A CB -1.016 17.981 19.000 -0.004 0.000 0.810 100 A HN 1.005 nan 8.150 nan 0.000 0.445 101 N N -1.544 117.158 118.700 0.003 0.000 2.389 101 N HA 0.248 5.040 4.740 0.085 0.000 0.260 101 N C -0.501 175.010 175.510 0.002 0.000 1.191 101 N CA -0.191 52.864 53.050 0.008 0.000 0.885 101 N CB 0.064 38.561 38.487 0.017 0.000 1.162 101 N HN 0.233 nan 8.380 nan 0.000 0.512 102 K N -0.046 120.352 120.400 -0.003 0.000 3.012 102 K HA -0.203 4.168 4.320 0.085 0.000 0.259 102 K C 0.271 176.868 176.600 -0.006 0.000 0.989 102 K CA 0.694 56.977 56.287 -0.007 0.000 0.728 102 K CB -1.733 30.763 32.500 -0.008 0.000 1.260 102 K HN 0.455 nan 8.250 nan 0.000 0.480 103 S N -0.235 115.463 115.700 -0.003 0.000 2.481 103 S HA -0.137 4.384 4.470 0.085 0.000 0.231 103 S C 1.745 176.344 174.600 -0.002 0.000 0.996 103 S CA 1.154 59.354 58.200 -0.001 0.000 0.942 103 S CB 0.097 63.298 63.200 0.002 0.000 0.768 103 S HN 0.472 nan 8.310 nan 0.000 0.520 104 K N 1.809 122.204 120.400 -0.007 0.000 1.980 104 K HA 0.149 4.520 4.320 0.085 0.000 0.208 104 K C 1.772 178.367 176.600 -0.008 0.000 1.043 104 K CA 1.064 57.345 56.287 -0.010 0.000 0.938 104 K CB -0.246 32.244 32.500 -0.017 0.000 0.724 104 K HN 0.289 nan 8.250 nan 0.000 0.438 105 L N -0.653 120.564 121.223 -0.010 0.000 2.354 105 L HA 0.300 4.691 4.340 0.085 0.000 0.212 105 L C 0.569 177.434 176.870 -0.008 0.000 1.091 105 L CA 0.091 54.926 54.840 -0.008 0.000 0.828 105 L CB -0.083 41.971 42.059 -0.007 0.000 0.973 105 L HN 0.535 nan 8.230 nan 0.000 0.461 106 G N -0.511 108.283 108.800 -0.010 0.000 2.907 106 G HA2 -0.028 3.984 3.960 0.085 0.000 0.686 106 G HA3 -0.028 3.984 3.960 0.085 0.000 0.686 106 G C 0.488 175.375 174.900 -0.021 0.000 1.115 106 G CA -0.353 44.739 45.100 -0.014 0.000 0.760 106 G HN 0.144 nan 8.290 nan 0.000 0.620 107 A N 1.752 124.559 122.820 -0.022 0.000 1.978 107 A HA -0.104 4.267 4.320 0.085 0.000 0.220 107 A C 2.257 179.816 177.584 -0.041 0.000 1.170 107 A CA 2.307 54.328 52.037 -0.027 0.000 0.636 107 A CB -0.421 18.566 19.000 -0.021 0.000 0.810 107 A HN 1.590 nan 8.150 nan 0.000 0.448 108 N N 0.507 119.177 118.700 -0.048 0.000 2.512 108 N HA 0.094 4.885 4.740 0.085 0.000 0.183 108 N C 1.294 176.760 175.510 -0.074 0.000 1.073 108 N CA 1.313 54.323 53.050 -0.066 0.000 0.911 108 N CB -0.475 37.966 38.487 -0.077 0.000 0.964 108 N HN 0.414 nan 8.380 nan 0.000 0.447 109 A N 0.742 123.527 122.820 -0.060 0.000 1.943 109 A HA 0.270 4.641 4.320 0.085 0.000 0.213 109 A C 2.224 179.772 177.584 -0.059 0.000 1.181 109 A CA 0.146 52.146 52.037 -0.062 0.000 0.653 109 A CB -0.305 18.670 19.000 -0.043 0.000 0.833 109 A HN 0.166 nan 8.150 nan 0.000 0.451 110 I N -0.338 120.206 120.570 -0.043 0.000 2.233 110 I HA -0.160 4.061 4.170 0.085 0.000 0.243 110 I C 2.406 178.491 176.117 -0.054 0.000 1.093 110 I CA 0.659 61.940 61.300 -0.032 0.000 1.380 110 I CB -0.150 37.843 38.000 -0.010 0.000 1.067 110 I HN 0.302 nan 8.210 nan 0.000 0.413 111 L N 0.610 121.795 121.223 -0.064 0.000 1.997 111 L HA -0.265 4.127 4.340 0.085 0.000 0.216 111 L C 2.525 179.321 176.870 -0.124 0.000 1.074 111 L CA 2.269 57.056 54.840 -0.088 0.000 0.763 111 L CB -1.136 40.871 42.059 -0.087 0.000 0.890 111 L HN 0.389 nan 8.230 nan 0.000 0.434 112 G N -1.026 107.701 108.800 -0.122 0.000 2.469 112 G HA2 -0.260 3.751 3.960 0.085 0.000 0.219 112 G HA3 -0.260 3.751 3.960 0.085 0.000 0.219 112 G C 1.528 176.340 174.900 -0.147 0.000 1.150 112 G CA 1.145 46.164 45.100 -0.136 0.000 0.763 112 G HN 0.346 nan 8.290 nan 0.000 0.561 113 V N 0.584 120.405 119.914 -0.154 0.000 2.307 113 V HA -0.158 4.013 4.120 0.085 0.000 0.245 113 V C 2.963 178.953 176.094 -0.174 0.000 1.045 113 V CA 2.123 64.294 62.300 -0.214 0.000 1.024 113 V CB -0.546 31.105 31.823 -0.287 0.000 0.651 113 V HN 0.486 nan 8.190 nan 0.000 0.449 114 S N -0.026 115.605 115.700 -0.116 0.000 2.359 114 S HA -0.169 4.352 4.470 0.085 0.000 0.224 114 S C 1.923 176.456 174.600 -0.111 0.000 1.035 114 S CA 1.889 60.046 58.200 -0.071 0.000 1.018 114 S CB -0.336 62.835 63.200 -0.049 0.000 0.876 114 S HN 0.523 nan 8.310 nan 0.000 0.448 115 L N 0.928 122.026 121.223 -0.208 0.000 2.072 115 L HA 0.034 4.425 4.340 0.085 0.000 0.205 115 L C 2.999 179.759 176.870 -0.183 0.000 1.079 115 L CA 1.089 55.714 54.840 -0.358 0.000 0.752 115 L CB -0.848 40.810 42.059 -0.668 0.000 0.906 115 L HN 0.388 nan 8.230 nan 0.000 0.436 116 A N 0.508 123.255 122.820 -0.123 0.000 1.940 116 A HA -0.177 4.194 4.320 0.085 0.000 0.219 116 A C 2.576 180.140 177.584 -0.033 0.000 1.176 116 A CA 1.762 53.779 52.037 -0.033 0.000 0.631 116 A CB -0.649 18.338 19.000 -0.022 0.000 0.814 116 A HN 0.400 nan 8.150 nan 0.000 0.446 117 A N 0.428 123.215 122.820 -0.056 0.000 1.908 117 A HA -0.132 4.239 4.320 0.085 0.000 0.218 117 A C 2.517 180.089 177.584 -0.021 0.000 1.181 117 A CA 2.442 54.462 52.037 -0.029 0.000 0.627 117 A CB -1.005 18.017 19.000 0.037 0.000 0.818 117 A HN 1.053 nan 8.150 nan 0.000 0.445 118 S N -0.442 115.293 115.700 0.058 0.000 2.402 118 S HA -0.148 4.373 4.470 0.085 0.000 0.229 118 S C 2.017 176.668 174.600 0.084 0.000 1.021 118 S CA 1.088 59.397 58.200 0.181 0.000 0.974 118 S CB -0.422 62.980 63.200 0.336 0.000 0.800 118 S HN 0.604 nan 8.310 nan 0.000 0.484 119 R N 1.315 121.843 120.500 0.046 0.000 2.062 119 R HA 0.088 4.479 4.340 0.085 0.000 0.231 119 R C 2.842 178.865 176.300 -0.461 0.000 1.136 119 R CA 1.296 57.388 56.100 -0.015 0.000 0.948 119 R CB -0.878 29.527 30.300 0.175 0.000 0.845 119 R HN 0.561 nan 8.270 nan 0.000 0.430 120 A N 1.232 123.596 122.820 -0.761 0.000 1.908 120 A HA -0.172 4.199 4.320 0.085 0.000 0.218 120 A C 2.355 179.532 177.584 -0.678 0.000 1.181 120 A CA 1.869 53.154 52.037 -1.253 0.000 0.627 120 A CB -0.649 17.897 19.000 -0.758 0.000 0.818 120 A HN 0.437 nan 8.150 nan 0.000 0.445 121 A N -0.215 122.341 122.820 -0.440 0.000 1.902 121 A HA 0.150 4.521 4.320 0.085 0.000 0.217 121 A C 2.506 179.759 177.584 -0.552 0.000 1.181 121 A CA 2.119 53.888 52.037 -0.446 0.000 0.623 121 A CB -1.011 17.712 19.000 -0.462 0.000 0.818 121 A HN 1.103 nan 8.150 nan 0.000 0.443 122 A N -0.178 122.319 122.820 -0.538 0.000 1.933 122 A HA 0.166 4.538 4.320 0.085 0.000 0.218 122 A C 2.485 179.938 177.584 -0.219 0.000 1.175 122 A CA 2.023 53.846 52.037 -0.357 0.000 0.628 122 A CB -0.957 17.949 19.000 -0.157 0.000 0.814 122 A HN 1.041 nan 8.150 nan 0.000 0.444 123 A N -0.336 122.346 122.820 -0.230 0.000 1.877 123 A HA -0.206 4.165 4.320 0.085 0.000 0.216 123 A C 2.022 179.552 177.584 -0.091 0.000 1.186 123 A CA 1.844 53.829 52.037 -0.087 0.000 0.620 123 A CB -0.595 18.404 19.000 -0.000 0.000 0.822 123 A HN 0.659 nan 8.150 nan 0.000 0.443 124 E N 0.249 120.349 120.200 -0.166 0.000 2.058 124 E HA -0.223 4.178 4.350 0.085 0.000 0.194 124 E C 1.572 178.116 176.600 -0.094 0.000 0.997 124 E CA 1.572 57.902 56.400 -0.116 0.000 0.801 124 E CB -0.100 29.515 29.700 -0.142 0.000 0.746 124 E HN 0.666 nan 8.360 nan 0.000 0.450 125 K N 0.177 120.500 120.400 -0.129 0.000 2.525 125 K HA -0.031 4.340 4.320 0.085 0.000 0.192 125 K C 0.419 176.984 176.600 -0.059 0.000 1.029 125 K CA 0.576 56.812 56.287 -0.085 0.000 1.029 125 K CB -0.345 32.102 32.500 -0.090 0.000 0.814 125 K HN 0.235 nan 8.250 nan 0.000 0.503 126 N N 0.789 119.454 118.700 -0.059 0.000 2.740 126 N HA -0.178 4.613 4.740 0.085 0.000 0.248 126 N C -0.808 174.676 175.510 -0.043 0.000 1.062 126 N CA 0.256 53.285 53.050 -0.035 0.000 0.704 126 N CB -0.706 37.769 38.487 -0.019 0.000 0.968 126 N HN 0.198 nan 8.380 nan 0.000 0.547 127 V N -2.999 116.874 119.914 -0.069 0.000 3.102 127 V HA 0.835 5.006 4.120 0.085 0.000 0.312 127 V C -2.509 173.501 176.094 -0.141 0.000 1.135 127 V CA -1.723 60.521 62.300 -0.093 0.000 1.022 127 V CB 1.751 33.526 31.823 -0.080 0.000 1.056 127 V HN -0.106 nan 8.190 nan 0.000 0.436 128 P HA 0.286 nan 4.420 nan 0.000 0.275 128 P C 0.709 177.786 177.300 -0.371 0.000 1.228 128 P CA -0.371 62.514 63.100 -0.358 0.000 0.786 128 P CB 0.991 32.291 31.700 -0.667 0.000 0.927 129 L N 3.877 124.985 121.223 -0.193 0.000 1.997 129 L HA -0.265 4.126 4.340 0.085 0.000 0.216 129 L C 2.338 179.151 176.870 -0.095 0.000 1.074 129 L CA 2.111 56.909 54.840 -0.070 0.000 0.763 129 L CB -1.812 40.249 42.059 0.002 0.000 0.890 129 L HN 0.509 nan 8.230 nan 0.000 0.434 130 Y N -1.667 118.606 120.300 -0.046 0.000 2.256 130 Y HA -0.185 4.417 4.550 0.085 0.000 0.288 130 Y C 2.394 178.323 175.900 0.049 0.000 1.155 130 Y CA 1.476 59.549 58.100 -0.046 0.000 1.203 130 Y CB -1.027 37.376 38.460 -0.094 0.000 0.980 130 Y HN 0.080 nan 8.280 nan 0.000 0.530 131 K N 0.673 120.858 120.400 -0.358 0.000 2.001 131 K HA -0.219 4.152 4.320 0.085 0.000 0.208 131 K C 2.115 178.737 176.600 0.038 0.000 1.048 131 K CA 1.947 58.188 56.287 -0.077 0.000 0.932 131 K CB -0.983 31.368 32.500 -0.248 0.000 0.715 131 K HN 0.599 nan 8.250 nan 0.000 0.437 132 H N 0.405 119.423 119.070 -0.088 0.000 2.387 132 H HA -0.077 4.531 4.556 0.086 0.000 0.299 132 H C 1.727 177.060 175.328 0.008 0.000 1.099 132 H CA 1.671 57.698 56.048 -0.034 0.000 1.315 132 H CB -0.157 29.579 29.762 -0.044 0.000 1.380 132 H HN 0.026 nan 8.280 nan 0.000 0.513 133 L N 0.427 121.607 121.223 -0.071 0.000 2.046 133 L HA -0.064 4.327 4.340 0.085 0.000 0.208 133 L C 2.724 179.569 176.870 -0.042 0.000 1.077 133 L CA 1.867 56.653 54.840 -0.090 0.000 0.747 133 L CB -1.566 40.478 42.059 -0.024 0.000 0.896 133 L HN 0.483 nan 8.230 nan 0.000 0.432 134 A N -1.002 121.840 122.820 0.037 0.000 1.933 134 A HA -0.198 4.174 4.320 0.085 0.000 0.218 134 A C 2.010 179.588 177.584 -0.010 0.000 1.175 134 A CA 1.728 53.793 52.037 0.048 0.000 0.628 134 A CB -0.532 18.541 19.000 0.122 0.000 0.814 134 A HN 0.394 nan 8.150 nan 0.000 0.444 135 D N 0.269 120.650 120.400 -0.031 0.000 2.084 135 D HA -0.118 4.573 4.640 0.085 0.000 0.194 135 D C 1.984 178.236 176.300 -0.081 0.000 0.990 135 D CA 1.156 55.131 54.000 -0.043 0.000 0.826 135 D CB -0.450 40.344 40.800 -0.009 0.000 0.971 135 D HN 0.436 nan 8.370 nan 0.000 0.453 136 L N 0.867 121.984 121.223 -0.176 0.000 2.081 136 L HA -0.176 4.215 4.340 0.085 0.000 0.212 136 L C 2.203 179.037 176.870 -0.059 0.000 1.080 136 L CA 1.550 56.302 54.840 -0.147 0.000 0.754 136 L CB -0.531 41.400 42.059 -0.214 0.000 0.893 136 L HN 0.070 nan 8.230 nan 0.000 0.433 137 S N -1.633 114.046 115.700 -0.036 0.000 2.575 137 S HA 0.060 4.581 4.470 0.085 0.000 0.215 137 S C 0.675 175.279 174.600 0.007 0.000 0.966 137 S CA -0.383 57.821 58.200 0.007 0.000 0.911 137 S CB -0.005 63.221 63.200 0.042 0.000 0.780 137 S HN 0.374 nan 8.310 nan 0.000 0.514 138 K N 1.063 121.454 120.400 -0.014 0.000 3.071 138 K HA -0.129 4.242 4.320 0.085 0.000 0.265 138 K C -0.657 175.923 176.600 -0.034 0.000 1.060 138 K CA 0.591 56.865 56.287 -0.022 0.000 0.767 138 K CB -2.733 29.756 32.500 -0.019 0.000 1.241 138 K HN 0.454 nan 8.250 nan 0.000 0.486 139 S N 1.061 116.739 115.700 -0.036 0.000 2.617 139 S HA 0.179 4.700 4.470 0.085 0.000 0.269 139 S C 0.356 174.892 174.600 -0.107 0.000 1.292 139 S CA -0.933 57.226 58.200 -0.068 0.000 1.010 139 S CB 1.690 64.864 63.200 -0.044 0.000 0.944 139 S HN 0.292 nan 8.310 nan 0.000 0.536 140 K N 1.065 121.381 120.400 -0.139 0.000 2.350 140 K HA 0.111 4.482 4.320 0.085 0.000 0.279 140 K C 0.273 176.720 176.600 -0.255 0.000 1.027 140 K CA 0.070 56.260 56.287 -0.162 0.000 0.969 140 K CB 0.331 32.745 32.500 -0.144 0.000 0.954 140 K HN 0.778 nan 8.250 nan 0.000 0.474 141 T N -0.617 113.745 114.554 -0.320 0.000 3.266 141 T HA 0.144 4.546 4.350 0.085 0.000 0.278 141 T C -0.098 174.306 174.700 -0.493 0.000 1.010 141 T CA -0.571 61.140 62.100 -0.648 0.000 0.909 141 T CB 0.147 68.616 68.868 -0.665 0.000 1.122 141 T HN 0.270 nan 8.240 nan 0.000 0.536 142 S N 3.202 118.749 115.700 -0.256 0.000 2.496 142 S HA 0.556 5.077 4.470 0.085 0.000 0.221 142 S C -2.721 171.833 174.600 -0.077 0.000 1.260 142 S CA -0.837 57.287 58.200 -0.127 0.000 1.181 142 S CB 0.941 64.096 63.200 -0.076 0.000 1.136 142 S HN 0.380 nan 8.310 nan 0.000 0.467 143 P HA 0.500 nan 4.420 nan 0.000 0.314 143 P C -0.937 176.325 177.300 -0.062 0.000 1.306 143 P CA -0.667 62.421 63.100 -0.020 0.000 0.782 143 P CB 0.635 32.375 31.700 0.066 0.000 1.337 144 Y N -1.438 118.866 120.300 0.006 0.000 2.298 144 Y HA 0.357 4.958 4.550 0.085 0.000 0.329 144 Y C 0.596 176.489 175.900 -0.012 0.000 1.293 144 Y CA -0.068 58.028 58.100 -0.007 0.000 1.388 144 Y CB 0.787 39.233 38.460 -0.023 0.000 1.309 144 Y HN -0.114 nan 8.280 nan 0.000 0.544 145 V N 3.743 123.754 119.914 0.162 0.000 2.444 145 V HA 0.295 4.466 4.120 0.085 0.000 0.294 145 V C -0.580 175.558 176.094 0.073 0.000 1.022 145 V CA -0.963 61.390 62.300 0.090 0.000 0.850 145 V CB 1.411 33.256 31.823 0.038 0.000 0.992 145 V HN 0.491 nan 8.190 nan 0.000 0.426 146 L N 8.551 129.831 121.223 0.095 0.000 2.305 146 L HA 0.472 4.863 4.340 0.085 0.000 0.281 146 L C -2.045 174.908 176.870 0.138 0.000 1.085 146 L CA -1.269 53.641 54.840 0.117 0.000 0.813 146 L CB 1.468 43.656 42.059 0.215 0.000 1.157 146 L HN 0.445 nan 8.230 nan 0.000 0.436 147 P HA 0.181 nan 4.420 nan 0.000 0.281 147 P C -0.861 176.588 177.300 0.249 0.000 1.264 147 P CA -0.475 62.697 63.100 0.120 0.000 0.824 147 P CB 1.304 33.089 31.700 0.141 0.000 1.092 148 V N 3.033 123.005 119.914 0.097 0.000 2.461 148 V HA 0.242 4.413 4.120 0.085 0.000 0.275 148 V C -1.860 174.377 176.094 0.239 0.000 1.047 148 V CA -1.510 60.874 62.300 0.141 0.000 0.955 148 V CB 0.639 32.418 31.823 -0.073 0.000 0.988 148 V HN 0.586 nan 8.190 nan 0.000 0.471 149 P HA 0.353 nan 4.420 nan 0.000 0.290 149 P C -1.058 176.236 177.300 -0.010 0.000 1.276 149 P CA -0.462 62.745 63.100 0.178 0.000 0.808 149 P CB 0.702 32.486 31.700 0.139 0.000 0.966 150 F N 3.064 122.982 119.950 -0.052 0.000 2.313 150 F HA 0.308 4.884 4.527 0.082 0.000 0.369 150 F C 0.480 176.242 175.800 -0.064 0.000 1.109 150 F CA -0.380 57.573 58.000 -0.078 0.000 1.132 150 F CB 0.332 39.283 39.000 -0.081 0.000 1.291 150 F HN 0.027 nan 8.300 nan 0.000 0.496 151 L N 3.525 124.740 121.223 -0.013 0.000 2.265 151 L HA 0.266 4.657 4.340 0.085 0.000 0.288 151 L C 0.674 177.562 176.870 0.030 0.000 1.058 151 L CA -0.153 54.676 54.840 -0.018 0.000 0.809 151 L CB 0.570 42.581 42.059 -0.080 0.000 1.179 151 L HN 0.518 nan 8.230 nan 0.000 0.429 152 N N 2.707 121.443 118.700 0.059 0.000 2.739 152 N HA 0.089 4.881 4.740 0.085 0.000 0.266 152 N C 1.052 176.630 175.510 0.113 0.000 1.168 152 N CA -0.400 52.719 53.050 0.115 0.000 1.055 152 N CB 0.743 39.324 38.487 0.157 0.000 1.393 152 N HN 0.644 nan 8.380 nan 0.000 0.514 153 V N 1.473 121.463 119.914 0.127 0.000 3.217 153 V HA 0.157 4.328 4.120 0.085 0.000 0.264 153 V C 0.618 176.831 176.094 0.199 0.000 1.135 153 V CA 0.649 63.066 62.300 0.195 0.000 1.142 153 V CB -0.405 31.559 31.823 0.236 0.000 0.754 153 V HN 0.467 nan 8.190 nan 0.000 0.484 154 L N 2.056 123.385 121.223 0.176 0.000 2.406 154 L HA 0.629 5.020 4.340 0.085 0.000 0.270 154 L C -1.326 175.667 176.870 0.206 0.000 0.982 154 L CA -0.373 54.546 54.840 0.131 0.000 0.843 154 L CB 1.602 43.664 42.059 0.005 0.000 1.225 154 L HN 0.173 nan 8.230 nan 0.000 0.412 155 N N 3.133 121.931 118.700 0.164 0.000 2.456 155 N HA 0.726 5.517 4.740 0.085 0.000 0.288 155 N C -0.003 175.601 175.510 0.156 0.000 1.059 155 N CA -0.240 52.928 53.050 0.196 0.000 0.946 155 N CB 2.134 40.737 38.487 0.194 0.000 1.150 155 N HN 0.743 nan 8.380 nan 0.000 0.479 156 G N -0.994 107.914 108.800 0.180 0.000 3.183 156 G HA2 0.631 4.642 3.960 0.085 0.000 0.247 156 G HA3 0.631 4.642 3.960 0.085 0.000 0.247 156 G C 0.395 175.349 174.900 0.089 0.000 1.211 156 G CA -0.080 45.100 45.100 0.134 0.000 0.835 156 G HN 0.692 nan 8.290 nan 0.000 0.604 157 G N -0.035 108.834 108.800 0.116 0.000 2.661 157 G HA2 -0.225 3.787 3.960 0.085 0.000 0.327 157 G HA3 -0.225 3.787 3.960 0.085 0.000 0.327 157 G C 1.791 176.780 174.900 0.147 0.000 1.320 157 G CA 2.359 47.582 45.100 0.204 0.000 0.997 157 G HN 2.057 nan 8.290 nan 0.000 0.543 158 S N -0.740 115.035 115.700 0.124 0.000 2.561 158 S HA 0.057 4.579 4.470 0.085 0.000 0.225 158 S C 1.609 176.331 174.600 0.204 0.000 0.977 158 S CA 1.467 59.755 58.200 0.146 0.000 0.926 158 S CB -0.401 62.894 63.200 0.158 0.000 0.769 158 S HN 0.783 nan 8.310 nan 0.000 0.533 159 H N 1.012 120.137 119.070 0.093 0.000 2.551 159 H HA 0.568 5.175 4.556 0.085 0.000 0.266 159 H C 0.774 176.137 175.328 0.058 0.000 0.977 159 H CA 0.069 56.158 56.048 0.067 0.000 1.163 159 H CB 0.264 30.067 29.762 0.068 0.000 1.381 159 H HN 0.592 nan 8.280 nan 0.000 0.581 160 A N 0.405 123.320 122.820 0.158 0.000 2.604 160 A HA 0.527 4.899 4.320 0.085 0.000 0.295 160 A C -0.150 177.461 177.584 0.044 0.000 1.067 160 A CA -0.326 51.767 52.037 0.093 0.000 0.683 160 A CB 0.785 19.837 19.000 0.087 0.000 1.281 160 A HN 0.214 nan 8.150 nan 0.000 0.407 161 G N -0.220 108.595 108.800 0.025 0.000 2.378 161 G HA2 0.671 4.682 3.960 0.085 0.000 0.255 161 G HA3 0.671 4.682 3.960 0.085 0.000 0.255 161 G C 0.397 175.281 174.900 -0.027 0.000 1.270 161 G CA 0.639 45.737 45.100 -0.003 0.000 0.876 161 G HN 2.159 nan 8.290 nan 0.000 0.521 162 G N -0.249 108.517 108.800 -0.056 0.000 2.356 162 G HA2 0.523 4.535 3.960 0.085 0.000 0.300 162 G HA3 0.523 4.535 3.960 0.085 0.000 0.300 162 G C 0.376 175.207 174.900 -0.115 0.000 1.331 162 G CA -0.011 45.042 45.100 -0.077 0.000 0.905 162 G HN 1.355 nan 8.290 nan 0.000 0.587 163 A N -0.891 121.856 122.820 -0.122 0.000 2.178 163 A HA 0.523 4.895 4.320 0.085 0.000 0.211 163 A C 1.285 178.772 177.584 -0.162 0.000 1.157 163 A CA 0.764 52.712 52.037 -0.149 0.000 0.780 163 A CB -0.204 18.726 19.000 -0.117 0.000 0.828 163 A HN 1.526 nan 8.150 nan 0.000 0.476 164 L N 0.791 121.941 121.223 -0.122 0.000 2.615 164 L HA 0.241 4.632 4.340 0.085 0.000 0.271 164 L C 1.367 178.216 176.870 -0.035 0.000 1.183 164 L CA 0.399 55.198 54.840 -0.068 0.000 0.933 164 L CB 0.159 42.186 42.059 -0.054 0.000 1.199 164 L HN 0.284 nan 8.230 nan 0.000 0.487 165 A N 5.318 128.123 122.820 -0.024 0.000 1.832 165 A HA 0.033 4.404 4.320 0.085 0.000 0.214 165 A C 0.799 178.530 177.584 0.245 0.000 1.204 165 A CA 0.430 52.512 52.037 0.075 0.000 0.606 165 A CB -0.610 18.295 19.000 -0.158 0.000 0.849 165 A HN 0.562 nan 8.150 nan 0.000 0.445 166 L N 0.397 121.724 121.223 0.174 0.000 2.573 166 L HA -0.064 4.327 4.340 0.085 0.000 0.290 166 L C 1.648 178.607 176.870 0.147 0.000 1.247 166 L CA 0.970 55.900 54.840 0.150 0.000 0.876 166 L CB -0.158 41.873 42.059 -0.047 0.000 1.123 166 L HN 0.648 nan 8.230 nan 0.000 0.505 167 Q N 1.936 121.749 119.800 0.022 0.000 2.123 167 Q HA 0.040 4.431 4.340 0.085 0.000 0.196 167 Q C -0.450 175.550 176.000 -0.001 0.000 0.958 167 Q CA 0.954 56.737 55.803 -0.033 0.000 0.841 167 Q CB 0.519 29.159 28.738 -0.164 0.000 0.915 167 Q HN 0.751 nan 8.270 nan 0.000 0.455 168 E N -0.569 119.573 120.200 -0.097 0.000 2.314 168 E HA 0.379 4.780 4.350 0.085 0.000 0.272 168 E C -1.609 174.871 176.600 -0.200 0.000 0.884 168 E CA -0.566 55.835 56.400 0.003 0.000 0.753 168 E CB 1.709 31.436 29.700 0.047 0.000 1.213 168 E HN 0.016 nan 8.360 nan 0.000 0.432 169 F N 2.103 122.072 119.950 0.032 0.000 2.496 169 F HA 0.445 5.024 4.527 0.087 0.000 0.341 169 F C -0.141 175.675 175.800 0.027 0.000 1.134 169 F CA -0.477 57.528 58.000 0.008 0.000 0.968 169 F CB 1.161 40.147 39.000 -0.023 0.000 1.205 169 F HN 0.203 nan 8.300 nan 0.000 0.436 170 M N 4.795 124.475 119.600 0.134 0.000 2.664 170 M HA 0.676 5.208 4.480 0.085 0.000 0.314 170 M C -0.699 175.620 176.300 0.031 0.000 1.200 170 M CA -0.984 54.377 55.300 0.103 0.000 0.916 170 M CB 2.919 35.611 32.600 0.154 0.000 1.717 170 M HN 0.468 nan 8.290 nan 0.000 0.470 171 I N -0.476 120.070 120.570 -0.041 0.000 2.530 171 I HA 0.928 5.149 4.170 0.085 0.000 0.297 171 I C -0.851 175.069 176.117 -0.327 0.000 1.011 171 I CA -0.881 60.340 61.300 -0.133 0.000 1.107 171 I CB 1.960 39.914 38.000 -0.076 0.000 1.285 171 I HN 0.691 nan 8.210 nan 0.000 0.436 172 A N 5.838 128.373 122.820 -0.475 0.000 2.363 172 A HA 0.740 5.112 4.320 0.085 0.000 0.296 172 A C -2.671 174.669 177.584 -0.407 0.000 1.237 172 A CA -1.573 50.019 52.037 -0.741 0.000 0.773 172 A CB 0.657 18.809 19.000 -1.413 0.000 1.153 172 A HN 0.585 nan 8.150 nan 0.000 0.473 173 P HA 0.112 nan 4.420 nan 0.000 0.237 173 P C 1.122 178.405 177.300 -0.030 0.000 1.788 173 P CA 0.154 63.163 63.100 -0.152 0.000 1.061 173 P CB -0.038 31.557 31.700 -0.175 0.000 1.967 174 T N -2.647 111.870 114.554 -0.061 0.000 3.113 174 T HA -0.039 4.362 4.350 0.085 0.000 0.263 174 T C 1.796 176.578 174.700 0.138 0.000 1.143 174 T CA 1.011 63.139 62.100 0.046 0.000 1.090 174 T CB -0.570 68.309 68.868 0.019 0.000 0.922 174 T HN 0.253 nan 8.240 nan 0.000 0.521 175 G N 0.573 109.423 108.800 0.083 0.000 3.042 175 G HA2 0.522 4.533 3.960 0.085 0.000 0.212 175 G HA3 0.522 4.533 3.960 0.085 0.000 0.212 175 G C 0.608 175.550 174.900 0.070 0.000 1.166 175 G CA 0.018 45.166 45.100 0.080 0.000 0.767 175 G HN 0.806 nan 8.290 nan 0.000 0.546 176 A N -0.011 122.844 122.820 0.059 0.000 2.346 176 A HA 0.571 4.942 4.320 0.085 0.000 0.252 176 A C 1.101 178.656 177.584 -0.048 0.000 1.089 176 A CA 0.016 51.988 52.037 -0.108 0.000 0.797 176 A CB 0.618 19.392 19.000 -0.377 0.000 1.047 176 A HN 0.201 nan 8.150 nan 0.000 0.494 177 K N -1.043 119.272 120.400 -0.143 0.000 2.354 177 K HA 0.131 4.502 4.320 0.085 0.000 0.194 177 K C 0.168 176.699 176.600 -0.114 0.000 1.045 177 K CA 1.071 57.339 56.287 -0.032 0.000 1.026 177 K CB 0.426 32.924 32.500 -0.003 0.000 0.866 177 K HN 0.936 nan 8.250 nan 0.000 0.530 178 T N -4.188 110.111 114.554 -0.426 0.000 2.787 178 T HA 0.208 4.610 4.350 0.085 0.000 0.297 178 T C 0.238 174.422 174.700 -0.860 0.000 1.221 178 T CA -0.878 60.971 62.100 -0.420 0.000 1.006 178 T CB 0.623 69.385 68.868 -0.176 0.000 1.328 178 T HN -0.051 nan 8.240 nan 0.000 0.509 179 F N 1.438 121.066 119.950 -0.537 0.000 2.146 179 F HA 0.204 4.781 4.527 0.083 0.000 0.298 179 F C 2.573 178.203 175.800 -0.285 0.000 1.096 179 F CA 1.824 59.594 58.000 -0.383 0.000 1.275 179 F CB -0.750 38.225 39.000 -0.042 0.000 1.008 179 F HN 0.790 nan 8.300 nan 0.000 0.480 180 A N 0.032 122.740 122.820 -0.187 0.000 1.877 180 A HA -0.261 4.110 4.320 0.085 0.000 0.216 180 A C 2.263 179.662 177.584 -0.309 0.000 1.186 180 A CA 1.878 53.800 52.037 -0.191 0.000 0.620 180 A CB -1.094 17.872 19.000 -0.057 0.000 0.822 180 A HN 0.570 nan 8.150 nan 0.000 0.443 181 E N -0.083 119.922 120.200 -0.325 0.000 2.077 181 E HA -0.145 4.256 4.350 0.085 0.000 0.193 181 E C 2.144 178.511 176.600 -0.387 0.000 0.989 181 E CA 1.051 57.270 56.400 -0.303 0.000 0.800 181 E CB -0.263 29.280 29.700 -0.263 0.000 0.746 181 E HN 0.526 nan 8.360 nan 0.000 0.452 182 A N 1.144 123.629 122.820 -0.558 0.000 1.908 182 A HA -0.181 4.190 4.320 0.085 0.000 0.218 182 A C 2.126 179.428 177.584 -0.470 0.000 1.181 182 A CA 1.349 53.068 52.037 -0.529 0.000 0.627 182 A CB -0.618 17.996 19.000 -0.642 0.000 0.818 182 A HN 0.383 nan 8.150 nan 0.000 0.445 183 L N -0.366 120.511 121.223 -0.576 0.000 2.217 183 L HA -0.007 4.384 4.340 0.085 0.000 0.211 183 L C 2.355 179.072 176.870 -0.256 0.000 1.107 183 L CA 2.033 56.617 54.840 -0.427 0.000 0.783 183 L CB -0.629 41.134 42.059 -0.493 0.000 0.919 183 L HN 0.494 nan 8.230 nan 0.000 0.442 184 R N -0.432 119.922 120.500 -0.244 0.000 2.062 184 R HA -0.106 4.285 4.340 0.085 0.000 0.231 184 R C 2.324 178.529 176.300 -0.158 0.000 1.136 184 R CA 1.845 57.857 56.100 -0.148 0.000 0.948 184 R CB -0.360 29.866 30.300 -0.124 0.000 0.845 184 R HN 0.395 nan 8.270 nan 0.000 0.430 185 I N 0.522 120.923 120.570 -0.282 0.000 2.286 185 I HA -0.187 4.035 4.170 0.085 0.000 0.248 185 I C 2.377 178.323 176.117 -0.284 0.000 1.115 185 I CA 1.437 62.456 61.300 -0.468 0.000 1.392 185 I CB -0.483 37.147 38.000 -0.617 0.000 1.065 185 I HN 0.466 nan 8.210 nan 0.000 0.418 186 G N 0.394 109.059 108.800 -0.225 0.000 2.418 186 G HA2 -0.271 3.740 3.960 0.085 0.000 0.217 186 G HA3 -0.271 3.740 3.960 0.085 0.000 0.217 186 G C 1.791 176.645 174.900 -0.077 0.000 1.158 186 G CA 1.051 46.059 45.100 -0.153 0.000 0.771 186 G HN 0.513 nan 8.290 nan 0.000 0.545 187 S N 0.506 116.166 115.700 -0.067 0.000 2.406 187 S HA -0.002 4.519 4.470 0.085 0.000 0.228 187 S C 1.937 176.577 174.600 0.067 0.000 1.020 187 S CA 1.408 59.596 58.200 -0.019 0.000 0.965 187 S CB -0.253 62.967 63.200 0.033 0.000 0.798 187 S HN 0.555 nan 8.310 nan 0.000 0.488 188 E N 1.058 121.324 120.200 0.111 0.000 2.058 188 E HA -0.094 4.307 4.350 0.085 0.000 0.194 188 E C 2.125 178.816 176.600 0.153 0.000 0.997 188 E CA 1.428 57.940 56.400 0.187 0.000 0.801 188 E CB -0.425 29.414 29.700 0.233 0.000 0.746 188 E HN 0.388 nan 8.360 nan 0.000 0.450 189 V N 0.725 120.711 119.914 0.120 0.000 2.343 189 V HA -0.275 3.896 4.120 0.085 0.000 0.247 189 V C 2.050 178.175 176.094 0.052 0.000 1.051 189 V CA 1.888 64.246 62.300 0.097 0.000 1.036 189 V CB -0.582 31.285 31.823 0.074 0.000 0.654 189 V HN 0.318 nan 8.190 nan 0.000 0.451 190 Y N 0.905 121.143 120.300 -0.105 0.000 2.128 190 Y HA -0.285 4.316 4.550 0.085 0.000 0.284 190 Y C 2.754 178.541 175.900 -0.188 0.000 1.154 190 Y CA 2.105 60.095 58.100 -0.183 0.000 1.149 190 Y CB -0.491 37.792 38.460 -0.295 0.000 0.976 190 Y HN 0.398 nan 8.280 nan 0.000 0.505 191 H N -0.466 118.578 119.070 -0.044 0.000 2.387 191 H HA -0.142 4.466 4.556 0.086 0.000 0.299 191 H C 1.959 177.208 175.328 -0.131 0.000 1.090 191 H CA 1.435 57.406 56.048 -0.129 0.000 1.332 191 H CB -0.445 29.309 29.762 -0.014 0.000 1.386 191 H HN 0.482 nan 8.280 nan 0.000 0.516 192 N N 0.853 119.566 118.700 0.022 0.000 2.166 192 N HA -0.117 4.675 4.740 0.085 0.000 0.186 192 N C 2.186 177.665 175.510 -0.052 0.000 1.019 192 N CA 0.569 53.617 53.050 -0.002 0.000 0.856 192 N CB -0.220 38.278 38.487 0.018 0.000 0.993 192 N HN 0.184 nan 8.380 nan 0.000 0.426 193 L N 2.143 123.308 121.223 -0.096 0.000 2.046 193 L HA -0.114 4.278 4.340 0.085 0.000 0.208 193 L C 2.166 178.946 176.870 -0.151 0.000 1.077 193 L CA 1.735 56.508 54.840 -0.111 0.000 0.747 193 L CB -0.386 41.608 42.059 -0.108 0.000 0.896 193 L HN -0.033 nan 8.230 nan 0.000 0.432 194 K N -1.075 119.167 120.400 -0.262 0.000 2.063 194 K HA -0.151 4.221 4.320 0.085 0.000 0.208 194 K C 2.232 178.777 176.600 -0.093 0.000 1.048 194 K CA 1.573 57.732 56.287 -0.213 0.000 0.928 194 K CB -0.168 32.169 32.500 -0.272 0.000 0.713 194 K HN 0.356 nan 8.250 nan 0.000 0.442 195 S N 0.996 116.654 115.700 -0.069 0.000 2.343 195 S HA -0.119 4.402 4.470 0.085 0.000 0.219 195 S C 1.783 176.365 174.600 -0.029 0.000 1.033 195 S CA 0.870 59.048 58.200 -0.037 0.000 1.014 195 S CB -0.185 63.000 63.200 -0.025 0.000 0.915 195 S HN 0.148 nan 8.310 nan 0.000 0.435 196 L N 1.677 122.882 121.223 -0.029 0.000 2.013 196 L HA -0.128 4.263 4.340 0.085 0.000 0.212 196 L C 2.544 179.414 176.870 0.001 0.000 1.073 196 L CA 1.932 56.761 54.840 -0.019 0.000 0.753 196 L CB -2.163 39.889 42.059 -0.012 0.000 0.890 196 L HN 0.333 nan 8.230 nan 0.000 0.432 197 T N -0.421 114.144 114.554 0.018 0.000 2.635 197 T HA -0.247 4.154 4.350 0.085 0.000 0.267 197 T C 1.929 176.681 174.700 0.086 0.000 1.040 197 T CA 1.561 63.712 62.100 0.085 0.000 1.156 197 T CB -0.107 68.779 68.868 0.031 0.000 0.863 197 T HN 0.311 nan 8.240 nan 0.000 0.430 198 K N 0.716 121.132 120.400 0.026 0.000 2.097 198 K HA -0.111 4.260 4.320 0.085 0.000 0.206 198 K C 2.417 179.017 176.600 -0.001 0.000 1.049 198 K CA 1.209 57.507 56.287 0.019 0.000 0.933 198 K CB -0.148 32.352 32.500 0.000 0.000 0.717 198 K HN 0.257 nan 8.250 nan 0.000 0.442 199 K N 1.045 121.432 120.400 -0.023 0.000 2.057 199 K HA -0.158 4.213 4.320 0.085 0.000 0.207 199 K C 2.170 178.708 176.600 -0.104 0.000 1.049 199 K CA 1.374 57.630 56.287 -0.052 0.000 0.931 199 K CB 0.060 32.530 32.500 -0.050 0.000 0.714 199 K HN -0.114 nan 8.250 nan 0.000 0.440 200 R N -1.484 118.923 120.500 -0.154 0.000 2.161 200 R HA 0.033 4.424 4.340 0.085 0.000 0.213 200 R C 0.519 176.436 176.300 -0.639 0.000 1.055 200 R CA 1.053 56.915 56.100 -0.397 0.000 0.996 200 R CB 0.311 30.293 30.300 -0.531 0.000 0.901 200 R HN 0.241 nan 8.270 nan 0.000 0.456 201 Y N -1.277 119.003 120.300 -0.033 0.000 2.738 201 Y HA 0.420 5.021 4.550 0.085 0.000 0.249 201 Y C 0.142 176.025 175.900 -0.027 0.000 1.157 201 Y CA -0.004 58.077 58.100 -0.032 0.000 1.189 201 Y CB 1.504 39.940 38.460 -0.040 0.000 1.262 201 Y HN 0.130 nan 8.280 nan 0.000 0.554 202 G N 0.443 109.279 108.800 0.060 0.000 2.692 202 G HA2 0.074 4.085 3.960 0.085 0.000 0.686 202 G HA3 0.074 4.085 3.960 0.085 0.000 0.686 202 G C 0.738 175.663 174.900 0.041 0.000 1.243 202 G CA -0.412 44.714 45.100 0.043 0.000 0.782 202 G HN 0.482 nan 8.290 nan 0.000 0.625 203 A N 0.901 123.734 122.820 0.022 0.000 1.892 203 A HA 0.046 4.418 4.320 0.085 0.000 0.218 203 A C 2.845 180.441 177.584 0.020 0.000 1.188 203 A CA 3.091 55.138 52.037 0.016 0.000 0.631 203 A CB -0.779 18.227 19.000 0.010 0.000 0.822 203 A HN 1.714 nan 8.150 nan 0.000 0.447 204 S N -0.636 115.076 115.700 0.021 0.000 2.400 204 S HA -0.066 4.456 4.470 0.085 0.000 0.232 204 S C 2.140 176.751 174.600 0.019 0.000 1.025 204 S CA 1.099 59.311 58.200 0.019 0.000 0.993 204 S CB -0.412 62.799 63.200 0.017 0.000 0.808 204 S HN 0.823 nan 8.310 nan 0.000 0.478 205 A N 0.728 123.565 122.820 0.028 0.000 2.125 205 A HA 0.075 4.446 4.320 0.085 0.000 0.219 205 A C 2.071 179.661 177.584 0.010 0.000 1.156 205 A CA 1.488 53.536 52.037 0.019 0.000 0.671 205 A CB -0.820 18.215 19.000 0.059 0.000 0.794 205 A HN 0.526 nan 8.150 nan 0.000 0.459 206 G N -0.655 108.153 108.800 0.014 0.000 2.813 206 G HA2 0.003 4.014 3.960 0.085 0.000 0.209 206 G HA3 0.003 4.014 3.960 0.085 0.000 0.209 206 G C 0.522 175.433 174.900 0.018 0.000 1.150 206 G CA -0.323 44.779 45.100 0.003 0.000 0.785 206 G HN 0.416 nan 8.290 nan 0.000 0.535 207 N N 0.291 119.005 118.700 0.024 0.000 2.415 207 N HA 0.273 5.064 4.740 0.085 0.000 0.248 207 N C 0.323 175.861 175.510 0.048 0.000 1.271 207 N CA 0.009 53.081 53.050 0.035 0.000 0.913 207 N CB 1.775 40.279 38.487 0.028 0.000 1.129 207 N HN 0.119 nan 8.380 nan 0.000 0.444 208 V N -2.161 117.791 119.914 0.063 0.000 2.881 208 V HA 0.867 5.038 4.120 0.085 0.000 0.316 208 V C 0.846 176.982 176.094 0.071 0.000 1.070 208 V CA -0.874 61.474 62.300 0.080 0.000 0.976 208 V CB 1.122 33.012 31.823 0.112 0.000 1.038 208 V HN 0.589 nan 8.190 nan 0.000 0.446 209 G N 0.731 109.582 108.800 0.085 0.000 2.588 209 G HA2 0.276 4.287 3.960 0.085 0.000 0.278 209 G HA3 0.276 4.287 3.960 0.085 0.000 0.278 209 G C 0.203 175.145 174.900 0.070 0.000 1.307 209 G CA 0.089 45.244 45.100 0.092 0.000 1.016 209 G HN 0.816 nan 8.290 nan 0.000 0.503 210 D N -0.355 120.079 120.400 0.057 0.000 2.178 210 D HA -0.074 4.617 4.640 0.085 0.000 0.201 210 D C 1.945 178.217 176.300 -0.046 0.000 0.980 210 D CA 1.094 55.081 54.000 -0.021 0.000 0.842 210 D CB 0.201 40.934 40.800 -0.112 0.000 0.948 210 D HN 0.629 nan 8.370 nan 0.000 0.472 211 E N -0.773 119.418 120.200 -0.015 0.000 2.463 211 E HA 0.279 4.681 4.350 0.085 0.000 0.193 211 E C 1.038 177.671 176.600 0.055 0.000 1.041 211 E CA 0.236 56.652 56.400 0.027 0.000 0.879 211 E CB 0.759 30.511 29.700 0.085 0.000 0.997 211 E HN 0.231 nan 8.360 nan 0.000 0.478 212 G N 1.351 110.184 108.800 0.054 0.000 2.176 212 G HA2 -0.245 3.767 3.960 0.085 0.000 0.253 212 G HA3 -0.245 3.767 3.960 0.085 0.000 0.253 212 G C 0.519 175.481 174.900 0.103 0.000 0.979 212 G CA -0.184 44.945 45.100 0.048 0.000 0.641 212 G HN 0.475 nan 8.290 nan 0.000 0.530 213 G N -0.628 108.255 108.800 0.137 0.000 2.504 213 G HA2 0.717 4.728 3.960 0.085 0.000 0.288 213 G HA3 0.717 4.728 3.960 0.085 0.000 0.288 213 G C 0.650 175.658 174.900 0.181 0.000 1.182 213 G CA 0.232 45.457 45.100 0.207 0.000 0.894 213 G HN 1.538 nan 8.290 nan 0.000 0.521 214 V N -1.722 118.289 119.914 0.161 0.000 2.963 214 V HA 0.608 4.779 4.120 0.085 0.000 0.306 214 V C 0.633 176.748 176.094 0.035 0.000 1.077 214 V CA -0.160 62.180 62.300 0.066 0.000 1.124 214 V CB 1.166 32.987 31.823 -0.002 0.000 0.987 214 V HN 1.295 nan 8.190 nan 0.000 0.487 215 A N 4.388 127.214 122.820 0.010 0.000 3.159 215 A HA 0.696 5.068 4.320 0.085 0.000 0.330 215 A C -2.359 175.189 177.584 -0.060 0.000 1.032 215 A CA -1.379 50.651 52.037 -0.013 0.000 0.841 215 A CB 0.012 19.023 19.000 0.019 0.000 1.093 215 A HN 0.799 nan 8.150 nan 0.000 0.478 216 P HA 0.117 nan 4.420 nan 0.000 0.275 216 P C -0.411 176.753 177.300 -0.227 0.000 1.227 216 P CA -0.270 62.708 63.100 -0.202 0.000 0.781 216 P CB 0.721 32.189 31.700 -0.387 0.000 0.906 217 N N 3.213 121.797 118.700 -0.194 0.000 2.895 217 N HA 0.133 4.924 4.740 0.085 0.000 0.277 217 N C -0.206 175.176 175.510 -0.214 0.000 1.185 217 N CA -0.272 52.682 53.050 -0.160 0.000 1.106 217 N CB -1.070 37.365 38.487 -0.088 0.000 1.422 217 N HN 0.353 nan 8.380 nan 0.000 0.521 218 I N -1.524 118.883 120.570 -0.272 0.000 3.023 218 I HA 0.437 4.658 4.170 0.085 0.000 0.312 218 I C 0.423 176.438 176.117 -0.169 0.000 1.056 218 I CA -0.835 60.304 61.300 -0.268 0.000 1.033 218 I CB 2.052 39.799 38.000 -0.422 0.000 1.233 218 I HN 0.117 nan 8.210 nan 0.000 0.462 219 Q N 0.860 120.588 119.800 -0.118 0.000 2.246 219 Q HA 0.211 4.602 4.340 0.085 0.000 0.222 219 Q C 0.173 176.134 176.000 -0.065 0.000 0.851 219 Q CA -0.075 55.676 55.803 -0.086 0.000 0.945 219 Q CB 0.680 29.383 28.738 -0.059 0.000 1.122 219 Q HN 0.863 nan 8.270 nan 0.000 0.508 220 T N -3.537 110.977 114.554 -0.066 0.000 2.908 220 T HA 0.696 5.097 4.350 0.085 0.000 0.290 220 T C 0.825 175.500 174.700 -0.042 0.000 1.034 220 T CA -0.293 61.789 62.100 -0.029 0.000 1.010 220 T CB 1.982 70.850 68.868 -0.000 0.000 1.068 220 T HN 0.024 nan 8.240 nan 0.000 0.481 221 A N 1.204 124.047 122.820 0.040 0.000 1.933 221 A HA 0.008 4.379 4.320 0.085 0.000 0.218 221 A C 2.046 179.616 177.584 -0.023 0.000 1.175 221 A CA 1.656 53.762 52.037 0.114 0.000 0.628 221 A CB -1.024 18.111 19.000 0.225 0.000 0.814 221 A HN 0.933 nan 8.150 nan 0.000 0.444 222 E N 0.330 120.542 120.200 0.020 0.000 2.058 222 E HA -0.201 4.200 4.350 0.085 0.000 0.194 222 E C 1.913 178.495 176.600 -0.030 0.000 0.997 222 E CA 1.798 58.225 56.400 0.045 0.000 0.801 222 E CB -0.272 29.512 29.700 0.139 0.000 0.746 222 E HN 0.790 nan 8.360 nan 0.000 0.450 223 E N 0.176 120.347 120.200 -0.048 0.000 2.110 223 E HA -0.164 4.237 4.350 0.085 0.000 0.193 223 E C 2.000 178.501 176.600 -0.166 0.000 0.988 223 E CA 0.990 57.359 56.400 -0.052 0.000 0.804 223 E CB -0.166 29.506 29.700 -0.047 0.000 0.745 223 E HN 0.289 nan 8.360 nan 0.000 0.458 224 A N 1.161 123.774 122.820 -0.346 0.000 1.898 224 A HA -0.109 4.262 4.320 0.085 0.000 0.216 224 A C 2.192 179.524 177.584 -0.420 0.000 1.181 224 A CA 0.935 52.634 52.037 -0.564 0.000 0.620 224 A CB -0.548 17.662 19.000 -1.316 0.000 0.819 224 A HN 0.126 nan 8.150 nan 0.000 0.442 225 L N -0.489 120.501 121.223 -0.388 0.000 2.093 225 L HA -0.162 4.229 4.340 0.085 0.000 0.208 225 L C 1.973 178.695 176.870 -0.246 0.000 1.085 225 L CA 1.177 55.768 54.840 -0.415 0.000 0.755 225 L CB -0.585 40.874 42.059 -1.000 0.000 0.904 225 L HN 0.276 nan 8.230 nan 0.000 0.435 226 D N 0.218 120.553 120.400 -0.108 0.000 2.117 226 D HA -0.154 4.537 4.640 0.085 0.000 0.197 226 D C 2.394 178.713 176.300 0.031 0.000 0.987 226 D CA 1.161 55.199 54.000 0.063 0.000 0.829 226 D CB -0.114 40.747 40.800 0.100 0.000 0.961 226 D HN 0.246 nan 8.370 nan 0.000 0.460 227 L N 0.353 121.571 121.223 -0.008 0.000 2.046 227 L HA -0.136 4.255 4.340 0.085 0.000 0.208 227 L C 2.498 179.363 176.870 -0.008 0.000 1.077 227 L CA 0.721 55.563 54.840 0.003 0.000 0.747 227 L CB -0.227 41.826 42.059 -0.010 0.000 0.896 227 L HN 0.029 nan 8.230 nan 0.000 0.432 228 I N -0.485 120.065 120.570 -0.034 0.000 2.179 228 I HA -0.254 3.967 4.170 0.085 0.000 0.242 228 I C 2.506 178.637 176.117 0.023 0.000 1.088 228 I CA 1.503 62.798 61.300 -0.008 0.000 1.357 228 I CB -0.354 37.639 38.000 -0.012 0.000 1.051 228 I HN 0.183 nan 8.210 nan 0.000 0.409 229 V N -1.528 118.413 119.914 0.044 0.000 2.407 229 V HA -0.233 3.939 4.120 0.085 0.000 0.248 229 V C 1.880 178.009 176.094 0.058 0.000 1.055 229 V CA 1.962 64.309 62.300 0.079 0.000 1.049 229 V CB -0.833 31.080 31.823 0.151 0.000 0.662 229 V HN 0.287 nan 8.190 nan 0.000 0.455 230 D N 1.316 121.744 120.400 0.047 0.000 2.144 230 D HA -0.008 4.684 4.640 0.085 0.000 0.200 230 D C 2.301 178.613 176.300 0.019 0.000 0.978 230 D CA 1.839 55.857 54.000 0.031 0.000 0.833 230 D CB -0.324 40.491 40.800 0.024 0.000 0.961 230 D HN 0.586 nan 8.370 nan 0.000 0.470 231 A N 0.591 123.422 122.820 0.018 0.000 1.898 231 A HA -0.110 4.261 4.320 0.085 0.000 0.216 231 A C 2.334 179.937 177.584 0.031 0.000 1.181 231 A CA 0.780 52.826 52.037 0.016 0.000 0.620 231 A CB -0.666 18.338 19.000 0.007 0.000 0.819 231 A HN 0.186 nan 8.150 nan 0.000 0.442 232 I N -0.552 120.044 120.570 0.043 0.000 2.226 232 I HA -0.266 3.956 4.170 0.085 0.000 0.245 232 I C 2.542 178.683 176.117 0.040 0.000 1.100 232 I CA 1.868 63.206 61.300 0.064 0.000 1.374 232 I CB -0.193 37.844 38.000 0.062 0.000 1.057 232 I HN 0.378 nan 8.210 nan 0.000 0.413 233 K N 1.282 121.697 120.400 0.024 0.000 2.025 233 K HA -0.137 4.235 4.320 0.085 0.000 0.207 233 K C 2.206 178.790 176.600 -0.026 0.000 1.049 233 K CA 1.376 57.664 56.287 0.002 0.000 0.933 233 K CB -0.105 32.401 32.500 0.011 0.000 0.714 233 K HN 0.264 nan 8.250 nan 0.000 0.438 234 A N 0.801 123.611 122.820 -0.017 0.000 2.019 234 A HA -0.042 4.329 4.320 0.085 0.000 0.219 234 A C 2.172 179.724 177.584 -0.053 0.000 1.164 234 A CA 1.652 53.672 52.037 -0.029 0.000 0.644 234 A CB -0.557 18.433 19.000 -0.016 0.000 0.805 234 A HN 0.464 nan 8.150 nan 0.000 0.449 235 A N -1.837 120.951 122.820 -0.053 0.000 2.119 235 A HA 0.384 4.756 4.320 0.085 0.000 0.216 235 A C 1.843 179.210 177.584 -0.362 0.000 1.152 235 A CA 1.326 53.302 52.037 -0.102 0.000 0.708 235 A CB -0.795 18.247 19.000 0.071 0.000 0.805 235 A HN 1.876 nan 8.150 nan 0.000 0.460 236 G N -1.707 106.914 108.800 -0.298 0.000 2.132 236 G HA2 -0.210 3.801 3.960 0.085 0.000 0.234 236 G HA3 -0.210 3.801 3.960 0.085 0.000 0.234 236 G C 0.285 174.919 174.900 -0.445 0.000 0.989 236 G CA 0.393 45.283 45.100 -0.350 0.000 0.676 236 G HN 0.651 nan 8.290 nan 0.000 0.522 237 H N 0.264 119.331 119.070 -0.005 0.000 2.528 237 H HA 0.192 4.800 4.556 0.085 0.000 0.282 237 H C 0.715 176.041 175.328 -0.004 0.000 1.097 237 H CA -0.295 55.748 56.048 -0.009 0.000 1.121 237 H CB 0.356 30.108 29.762 -0.018 0.000 1.590 237 H HN 0.504 nan 8.280 nan 0.000 0.553 238 D N 0.787 121.225 120.400 0.064 0.000 2.571 238 D HA -0.044 4.647 4.640 0.085 0.000 0.231 238 D C 1.285 177.618 176.300 0.054 0.000 1.133 238 D CA 2.116 56.146 54.000 0.051 0.000 0.862 238 D CB 0.772 41.586 40.800 0.025 0.000 1.179 238 D HN 0.637 nan 8.370 nan 0.000 0.474 239 G N 3.503 112.332 108.800 0.049 0.000 2.234 239 G HA2 -0.338 3.673 3.960 0.085 0.000 0.260 239 G HA3 -0.338 3.673 3.960 0.085 0.000 0.260 239 G C 1.101 176.028 174.900 0.045 0.000 0.987 239 G CA 0.692 45.818 45.100 0.044 0.000 0.625 239 G HN 0.589 nan 8.290 nan 0.000 0.532 240 K N -0.564 119.866 120.400 0.050 0.000 2.355 240 K HA 0.453 4.825 4.320 0.085 0.000 0.198 240 K C 0.195 176.793 176.600 -0.003 0.000 1.039 240 K CA 0.489 56.796 56.287 0.034 0.000 1.075 240 K CB 1.255 33.781 32.500 0.044 0.000 0.870 240 K HN 0.270 nan 8.250 nan 0.000 0.540 241 V N 2.316 122.229 119.914 -0.002 0.000 2.588 241 V HA 0.306 4.477 4.120 0.085 0.000 0.304 241 V C -0.335 175.735 176.094 -0.039 0.000 1.042 241 V CA -1.024 61.249 62.300 -0.045 0.000 0.877 241 V CB 1.803 33.609 31.823 -0.029 0.000 0.996 241 V HN 0.001 nan 8.190 nan 0.000 0.425 242 K N 3.752 124.094 120.400 -0.097 0.000 2.316 242 K HA 0.733 5.105 4.320 0.085 0.000 0.234 242 K C -1.012 175.531 176.600 -0.095 0.000 1.054 242 K CA -0.818 55.428 56.287 -0.069 0.000 0.879 242 K CB 2.677 35.142 32.500 -0.057 0.000 1.252 242 K HN 0.447 nan 8.250 nan 0.000 0.471 243 I N 0.106 120.661 120.570 -0.025 0.000 2.569 243 I HA 0.439 4.660 4.170 0.085 0.000 0.296 243 I C 0.087 176.236 176.117 0.053 0.000 1.028 243 I CA -0.865 60.437 61.300 0.003 0.000 1.082 243 I CB 2.278 40.304 38.000 0.043 0.000 1.264 243 I HN 0.631 nan 8.210 nan 0.000 0.429 244 G N 5.615 114.471 108.800 0.093 0.000 2.571 244 G HA2 0.773 4.785 3.960 0.085 0.000 0.304 244 G HA3 0.773 4.785 3.960 0.085 0.000 0.304 244 G C -1.305 173.601 174.900 0.009 0.000 1.314 244 G CA -0.471 44.717 45.100 0.146 0.000 0.975 244 G HN 0.395 nan 8.290 nan 0.000 0.485 245 L N 0.541 121.701 121.223 -0.104 0.000 2.323 245 L HA 0.567 4.959 4.340 0.085 0.000 0.265 245 L C -1.172 175.555 176.870 -0.238 0.000 1.012 245 L CA -1.003 53.682 54.840 -0.259 0.000 0.820 245 L CB 2.683 44.516 42.059 -0.376 0.000 1.334 245 L HN 0.452 nan 8.230 nan 0.000 0.427 246 D N -0.104 120.135 120.400 -0.268 0.000 2.408 246 D HA 0.248 4.940 4.640 0.085 0.000 0.261 246 D C 0.397 176.559 176.300 -0.231 0.000 1.190 246 D CA -0.467 53.415 54.000 -0.197 0.000 0.910 246 D CB 1.235 41.977 40.800 -0.096 0.000 1.097 246 D HN 0.475 nan 8.370 nan 0.000 0.522 247 C N 2.752 121.893 119.300 -0.265 0.000 2.435 247 C HA 0.249 4.760 4.460 0.085 0.000 0.279 247 C C 1.784 176.698 174.990 -0.128 0.000 1.321 247 C CA 0.469 59.375 59.018 -0.185 0.000 1.752 247 C CB -1.295 26.301 27.740 -0.240 0.000 1.959 247 C HN 0.888 nan 8.230 nan 0.000 0.500 248 A N 1.327 124.024 122.820 -0.204 0.000 2.704 248 A HA -0.241 4.130 4.320 0.085 0.000 0.299 248 A C 1.670 178.986 177.584 -0.447 0.000 1.507 248 A CA 0.983 52.885 52.037 -0.225 0.000 0.776 248 A CB -1.926 16.980 19.000 -0.157 0.000 1.027 248 A HN 1.083 nan 8.150 nan 0.000 0.475 249 S N -0.794 114.533 115.700 -0.623 0.000 2.420 249 S HA -0.191 4.330 4.470 0.085 0.000 0.237 249 S C 1.767 175.834 174.600 -0.889 0.000 1.023 249 S CA 1.724 59.207 58.200 -1.194 0.000 0.991 249 S CB -0.626 62.058 63.200 -0.860 0.000 0.792 249 S HN 1.140 nan 8.310 nan 0.000 0.488 250 S N 1.741 117.171 115.700 -0.450 0.000 2.419 250 S HA -0.072 4.449 4.470 0.085 0.000 0.235 250 S C 1.800 176.215 174.600 -0.309 0.000 1.019 250 S CA 1.111 59.152 58.200 -0.266 0.000 0.982 250 S CB -0.391 62.715 63.200 -0.157 0.000 0.789 250 S HN 0.531 nan 8.310 nan 0.000 0.490 251 E N 0.896 120.827 120.200 -0.448 0.000 2.265 251 E HA -0.101 4.300 4.350 0.085 0.000 0.196 251 E C 1.079 177.287 176.600 -0.653 0.000 0.996 251 E CA 0.824 56.950 56.400 -0.456 0.000 0.832 251 E CB -0.145 29.321 29.700 -0.390 0.000 0.756 251 E HN 0.859 nan 8.360 nan 0.000 0.491 252 F N -2.528 117.083 119.950 -0.564 0.000 2.724 252 F HA 0.338 4.916 4.527 0.085 0.000 0.310 252 F C 0.133 175.782 175.800 -0.250 0.000 1.107 252 F CA -1.300 56.346 58.000 -0.590 0.000 1.218 252 F CB -0.414 38.199 39.000 -0.646 0.000 1.042 252 F HN -0.281 nan 8.300 nan 0.000 0.540 253 F N 3.697 123.440 119.950 -0.346 0.000 2.427 253 F HA 0.602 5.182 4.527 0.088 0.000 0.352 253 F C -0.426 175.173 175.800 -0.335 0.000 1.100 253 F CA -0.701 57.053 58.000 -0.411 0.000 1.191 253 F CB 0.598 39.367 39.000 -0.384 0.000 1.128 253 F HN -0.019 nan 8.300 nan 0.000 0.533 254 K N 5.044 124.973 120.400 -0.785 0.000 2.581 254 K HA 0.211 4.583 4.320 0.085 0.000 0.249 254 K C -0.998 175.273 176.600 -0.547 0.000 0.966 254 K CA -0.795 55.142 56.287 -0.583 0.000 0.811 254 K CB 1.473 33.726 32.500 -0.412 0.000 1.223 254 K HN 0.560 nan 8.250 nan 0.000 0.438 255 D N 2.214 122.341 120.400 -0.456 0.000 2.689 255 D HA -0.184 4.507 4.640 0.085 0.000 0.237 255 D C 0.709 176.784 176.300 -0.374 0.000 1.148 255 D CA 1.927 55.757 54.000 -0.283 0.000 0.656 255 D CB -0.554 40.227 40.800 -0.031 0.000 1.050 255 D HN 1.103 nan 8.370 nan 0.000 0.426 256 G N -0.237 108.098 108.800 -0.775 0.000 2.196 256 G HA2 -0.354 3.657 3.960 0.085 0.000 0.268 256 G HA3 -0.354 3.657 3.960 0.085 0.000 0.268 256 G C 0.361 175.096 174.900 -0.275 0.000 0.975 256 G CA 1.204 46.051 45.100 -0.422 0.000 0.648 256 G HN 0.504 nan 8.290 nan 0.000 0.538 257 K N -1.095 119.001 120.400 -0.507 0.000 2.395 257 K HA 0.611 4.983 4.320 0.085 0.000 0.247 257 K C -1.253 175.115 176.600 -0.387 0.000 0.973 257 K CA -0.956 55.226 56.287 -0.174 0.000 0.828 257 K CB 1.565 34.173 32.500 0.181 0.000 1.272 257 K HN 0.066 nan 8.250 nan 0.000 0.439 258 Y N 0.681 121.102 120.300 0.202 0.000 2.342 258 Y HA 0.125 4.727 4.550 0.087 0.000 0.338 258 Y C -0.228 175.659 175.900 -0.022 0.000 0.965 258 Y CA -0.826 57.409 58.100 0.225 0.000 1.159 258 Y CB 1.129 39.810 38.460 0.368 0.000 1.157 258 Y HN 0.485 nan 8.280 nan 0.000 0.486 259 D N 4.019 124.309 120.400 -0.185 0.000 2.428 259 D HA 0.186 4.877 4.640 0.085 0.000 0.221 259 D C 0.287 176.441 176.300 -0.244 0.000 1.123 259 D CA -0.101 53.591 54.000 -0.513 0.000 0.869 259 D CB 0.736 40.834 40.800 -1.170 0.000 1.032 259 D HN 0.606 nan 8.370 nan 0.000 0.506 260 L N 2.403 123.503 121.223 -0.206 0.000 2.622 260 L HA 0.091 4.482 4.340 0.085 0.000 0.233 260 L C 0.965 177.753 176.870 -0.137 0.000 1.156 260 L CA 0.457 55.127 54.840 -0.283 0.000 0.866 260 L CB -0.064 41.849 42.059 -0.243 0.000 0.980 260 L HN 0.308 nan 8.230 nan 0.000 0.448 261 D N -1.024 119.349 120.400 -0.044 0.000 2.599 261 D HA -0.003 4.688 4.640 0.085 0.000 0.249 261 D C 1.514 177.788 176.300 -0.044 0.000 1.313 261 D CA -0.429 53.542 54.000 -0.048 0.000 0.815 261 D CB 0.209 41.025 40.800 0.027 0.000 1.077 261 D HN 0.222 nan 8.370 nan 0.000 0.492 262 F N 0.599 120.490 119.950 -0.099 0.000 2.346 262 F HA -0.020 4.558 4.527 0.086 0.000 0.301 262 F C 1.408 177.203 175.800 -0.008 0.000 1.070 262 F CA 0.963 58.926 58.000 -0.061 0.000 1.407 262 F CB -0.230 38.743 39.000 -0.045 0.000 1.072 262 F HN -0.132 nan 8.300 nan 0.000 0.543 263 K N 0.335 120.281 120.400 -0.757 0.000 2.459 263 K HA -0.056 4.315 4.320 0.085 0.000 0.193 263 K C 0.166 176.645 176.600 -0.202 0.000 1.030 263 K CA 0.234 56.188 56.287 -0.554 0.000 1.026 263 K CB -0.326 31.783 32.500 -0.651 0.000 0.809 263 K HN 0.225 nan 8.250 nan 0.000 0.504 264 N N 1.254 119.880 118.700 -0.123 0.000 2.439 264 N HA 0.090 4.881 4.740 0.085 0.000 0.249 264 N C -2.199 173.329 175.510 0.030 0.000 1.003 264 N CA -2.282 50.746 53.050 -0.036 0.000 0.942 264 N CB 1.440 39.915 38.487 -0.020 0.000 1.115 264 N HN -0.219 nan 8.380 nan 0.000 0.505 265 P HA -0.053 nan 4.420 nan 0.000 0.223 265 P C -0.240 177.105 177.300 0.075 0.000 1.144 265 P CA 1.082 64.219 63.100 0.060 0.000 0.783 265 P CB 0.270 31.996 31.700 0.042 0.000 0.771 266 N N -0.840 117.898 118.700 0.063 0.000 2.389 266 N HA 0.051 4.842 4.740 0.085 0.000 0.260 266 N C 0.051 175.611 175.510 0.083 0.000 1.191 266 N CA 0.020 53.107 53.050 0.062 0.000 0.885 266 N CB 0.193 38.701 38.487 0.034 0.000 1.162 266 N HN 0.018 nan 8.380 nan 0.000 0.512 267 S N 0.932 116.718 115.700 0.143 0.000 2.558 267 S HA -0.116 4.405 4.470 0.085 0.000 0.287 267 S C -0.006 174.702 174.600 0.181 0.000 1.321 267 S CA 0.032 58.362 58.200 0.217 0.000 1.048 267 S CB 0.553 63.967 63.200 0.356 0.000 0.844 267 S HN 0.249 nan 8.310 nan 0.000 0.512 268 D N 2.499 122.983 120.400 0.139 0.000 2.456 268 D HA 0.258 4.949 4.640 0.085 0.000 0.219 268 D C 1.080 177.194 176.300 -0.310 0.000 1.126 268 D CA -0.345 53.629 54.000 -0.044 0.000 0.890 268 D CB 0.478 41.266 40.800 -0.019 0.000 1.025 268 D HN 0.546 nan 8.370 nan 0.000 0.511 269 K N 1.208 121.160 120.400 -0.746 0.000 2.242 269 K HA -0.197 4.174 4.320 0.085 0.000 0.206 269 K C 1.637 177.731 176.600 -0.843 0.000 1.045 269 K CA 1.433 56.798 56.287 -1.536 0.000 0.930 269 K CB -0.235 31.581 32.500 -1.141 0.000 0.726 269 K HN 0.433 nan 8.250 nan 0.000 0.462 270 S N 0.703 116.156 115.700 -0.412 0.000 2.481 270 S HA 0.028 4.550 4.470 0.085 0.000 0.231 270 S C 1.589 176.140 174.600 -0.082 0.000 0.996 270 S CA 0.480 58.561 58.200 -0.198 0.000 0.942 270 S CB 0.127 63.253 63.200 -0.123 0.000 0.768 270 S HN 0.119 nan 8.310 nan 0.000 0.520 271 K N 0.224 120.596 120.400 -0.047 0.000 2.361 271 K HA 0.149 4.520 4.320 0.085 0.000 0.196 271 K C -0.143 176.637 176.600 0.301 0.000 1.039 271 K CA -0.174 56.184 56.287 0.119 0.000 1.001 271 K CB -0.243 32.338 32.500 0.134 0.000 0.795 271 K HN 0.449 nan 8.250 nan 0.000 0.495 272 W N 2.027 123.348 121.300 0.034 0.000 2.293 272 W HA 0.001 4.713 4.660 0.086 0.000 0.342 272 W C 0.739 177.307 176.519 0.083 0.000 1.274 272 W CA -0.482 56.899 57.345 0.060 0.000 1.290 272 W CB -0.443 29.042 29.460 0.042 0.000 1.176 272 W HN -0.122 nan 8.180 nan 0.000 0.570 273 L N 2.817 124.260 121.223 0.367 0.000 2.334 273 L HA 0.429 4.820 4.340 0.085 0.000 0.272 273 L C 0.979 178.073 176.870 0.373 0.000 1.020 273 L CA -0.873 54.143 54.840 0.293 0.000 0.812 273 L CB 1.578 43.773 42.059 0.226 0.000 1.264 273 L HN 0.436 nan 8.230 nan 0.000 0.439 274 T N -1.664 113.064 114.554 0.289 0.000 2.874 274 T HA 0.268 4.669 4.350 0.085 0.000 0.281 274 T C 1.292 176.203 174.700 0.353 0.000 0.994 274 T CA -0.091 62.193 62.100 0.307 0.000 1.015 274 T CB 1.641 70.620 68.868 0.184 0.000 1.028 274 T HN 0.707 nan 8.240 nan 0.000 0.523 275 G N 1.733 110.760 108.800 0.377 0.000 2.599 275 G HA2 -0.159 3.852 3.960 0.085 0.000 0.219 275 G HA3 -0.159 3.852 3.960 0.085 0.000 0.219 275 G C -0.703 174.276 174.900 0.132 0.000 1.193 275 G CA 1.022 46.270 45.100 0.245 0.000 0.778 275 G HN 0.707 nan 8.290 nan 0.000 0.589 276 P HA -0.076 nan 4.420 nan 0.000 0.218 276 P C 1.751 179.126 177.300 0.124 0.000 1.149 276 P CA 1.323 64.494 63.100 0.117 0.000 0.817 276 P CB -0.078 31.659 31.700 0.063 0.000 0.785 277 Q N -0.925 118.939 119.800 0.107 0.000 2.046 277 Q HA -0.117 4.274 4.340 0.085 0.000 0.200 277 Q C 2.135 178.133 176.000 -0.004 0.000 0.975 277 Q CA 0.905 56.750 55.803 0.071 0.000 0.836 277 Q CB -0.804 27.986 28.738 0.087 0.000 0.896 277 Q HN 0.117 nan 8.270 nan 0.000 0.428 278 L N 0.626 121.827 121.223 -0.038 0.000 2.131 278 L HA -0.126 4.266 4.340 0.085 0.000 0.210 278 L C 2.062 178.617 176.870 -0.526 0.000 1.092 278 L CA 1.900 56.536 54.840 -0.339 0.000 0.759 278 L CB -0.718 41.123 42.059 -0.363 0.000 0.903 278 L HN 0.142 nan 8.230 nan 0.000 0.435 279 A N -1.234 121.539 122.820 -0.079 0.000 1.969 279 A HA -0.172 4.199 4.320 0.085 0.000 0.218 279 A C 1.995 179.699 177.584 0.200 0.000 1.169 279 A CA 1.615 53.698 52.037 0.077 0.000 0.635 279 A CB -0.593 18.622 19.000 0.359 0.000 0.810 279 A HN 0.483 nan 8.150 nan 0.000 0.445 280 D N -0.249 120.231 120.400 0.134 0.000 2.117 280 D HA -0.122 4.569 4.640 0.085 0.000 0.198 280 D C 1.935 178.301 176.300 0.111 0.000 0.982 280 D CA 1.139 55.234 54.000 0.159 0.000 0.828 280 D CB -0.317 40.543 40.800 0.099 0.000 0.967 280 D HN 0.448 nan 8.370 nan 0.000 0.464 281 L N 0.106 121.304 121.223 -0.041 0.000 1.970 281 L HA -0.268 4.124 4.340 0.085 0.000 0.212 281 L C 2.408 179.295 176.870 0.029 0.000 1.071 281 L CA 1.450 56.247 54.840 -0.072 0.000 0.751 281 L CB -0.409 41.510 42.059 -0.234 0.000 0.889 281 L HN -0.024 nan 8.230 nan 0.000 0.432 282 Y N -0.150 120.124 120.300 -0.044 0.000 2.102 282 Y HA -0.341 4.261 4.550 0.087 0.000 0.280 282 Y C 2.874 178.784 175.900 0.016 0.000 1.178 282 Y CA 1.615 59.663 58.100 -0.087 0.000 1.146 282 Y CB -1.307 36.978 38.460 -0.291 0.000 0.968 282 Y HN 0.366 nan 8.280 nan 0.000 0.504 283 H N -0.806 118.442 119.070 0.296 0.000 2.387 283 H HA -0.118 4.487 4.556 0.082 0.000 0.299 283 H C 2.340 177.760 175.328 0.153 0.000 1.099 283 H CA 1.634 57.817 56.048 0.226 0.000 1.315 283 H CB -0.149 29.726 29.762 0.189 0.000 1.380 283 H HN 0.277 nan 8.280 nan 0.000 0.513 284 S N 0.547 116.398 115.700 0.253 0.000 2.368 284 S HA -0.089 4.432 4.470 0.085 0.000 0.225 284 S C 2.481 177.190 174.600 0.181 0.000 1.030 284 S CA 0.738 59.041 58.200 0.171 0.000 0.999 284 S CB -0.237 63.042 63.200 0.132 0.000 0.844 284 S HN 0.288 nan 8.310 nan 0.000 0.459 285 L N 0.556 121.921 121.223 0.236 0.000 2.141 285 L HA -0.059 4.332 4.340 0.085 0.000 0.209 285 L C 2.477 179.526 176.870 0.299 0.000 1.094 285 L CA 1.016 56.061 54.840 0.341 0.000 0.763 285 L CB -0.570 41.671 42.059 0.304 0.000 0.908 285 L HN 0.332 nan 8.230 nan 0.000 0.437 286 M N -0.351 119.365 119.600 0.194 0.000 2.132 286 M HA -0.205 4.326 4.480 0.085 0.000 0.263 286 M C 2.379 178.744 176.300 0.108 0.000 1.065 286 M CA 1.652 57.033 55.300 0.135 0.000 1.122 286 M CB -0.259 32.388 32.600 0.078 0.000 1.365 286 M HN 0.103 nan 8.290 nan 0.000 0.411 287 K N -0.003 120.458 120.400 0.102 0.000 2.148 287 K HA -0.114 4.257 4.320 0.085 0.000 0.204 287 K C 2.029 178.613 176.600 -0.026 0.000 1.050 287 K CA 1.179 57.496 56.287 0.050 0.000 0.942 287 K CB 0.161 32.694 32.500 0.056 0.000 0.724 287 K HN 0.255 nan 8.250 nan 0.000 0.446 288 R N -1.183 119.259 120.500 -0.096 0.000 2.140 288 R HA 0.045 4.436 4.340 0.085 0.000 0.213 288 R C 0.011 176.016 176.300 -0.491 0.000 1.059 288 R CA 0.582 56.457 56.100 -0.374 0.000 1.000 288 R CB 0.338 30.218 30.300 -0.700 0.000 0.910 288 R HN 0.022 nan 8.270 nan 0.000 0.455 289 Y N -0.057 120.275 120.300 0.052 0.000 2.509 289 Y HA 0.308 4.908 4.550 0.083 0.000 0.341 289 Y C -1.929 173.996 175.900 0.042 0.000 1.038 289 Y CA -3.294 54.835 58.100 0.049 0.000 1.089 289 Y CB 0.973 39.471 38.460 0.063 0.000 1.241 289 Y HN -0.071 nan 8.280 nan 0.000 0.468 290 P HA 0.128 nan 4.420 nan 0.000 0.232 290 P C -0.486 176.879 177.300 0.108 0.000 1.738 290 P CA 0.531 63.705 63.100 0.123 0.000 0.948 290 P CB -0.604 31.153 31.700 0.095 0.000 1.943 291 I N 1.373 122.013 120.570 0.117 0.000 2.416 291 I HA 0.028 4.249 4.170 0.085 0.000 0.288 291 I C 1.643 177.802 176.117 0.071 0.000 1.051 291 I CA -0.374 60.976 61.300 0.083 0.000 1.375 291 I CB 1.669 39.712 38.000 0.072 0.000 1.407 291 I HN -0.034 nan 8.210 nan 0.000 0.516 292 V N 1.650 121.621 119.914 0.095 0.000 3.477 292 V HA 0.314 4.485 4.120 0.085 0.000 0.297 292 V C 0.332 176.521 176.094 0.159 0.000 1.433 292 V CA -0.077 62.308 62.300 0.141 0.000 1.052 292 V CB 0.273 32.240 31.823 0.241 0.000 0.895 292 V HN 0.689 nan 8.190 nan 0.000 0.438 293 S N 0.161 115.924 115.700 0.106 0.000 2.563 293 S HA 0.729 5.250 4.470 0.085 0.000 0.279 293 S C -1.423 173.152 174.600 -0.041 0.000 1.155 293 S CA -0.540 57.693 58.200 0.055 0.000 0.928 293 S CB 1.672 64.954 63.200 0.136 0.000 1.107 293 S HN 0.321 nan 8.310 nan 0.000 0.462 294 I N 3.292 123.800 120.570 -0.103 0.000 2.498 294 I HA 0.482 4.703 4.170 0.085 0.000 0.290 294 I C -0.264 175.736 176.117 -0.196 0.000 1.032 294 I CA -0.585 60.590 61.300 -0.209 0.000 1.073 294 I CB 2.054 39.850 38.000 -0.340 0.000 1.251 294 I HN 0.691 nan 8.210 nan 0.000 0.426 295 E N 5.741 125.807 120.200 -0.223 0.000 2.171 295 E HA 0.204 4.605 4.350 0.085 0.000 0.271 295 E C -1.010 175.453 176.600 -0.228 0.000 0.916 295 E CA -0.412 55.895 56.400 -0.155 0.000 0.774 295 E CB 1.021 30.655 29.700 -0.109 0.000 1.128 295 E HN 0.546 nan 8.360 nan 0.000 0.403 296 D N 4.198 124.509 120.400 -0.149 0.000 2.689 296 D HA -0.140 4.551 4.640 0.085 0.000 0.237 296 D C -1.829 174.094 176.300 -0.629 0.000 1.148 296 D CA 0.503 54.363 54.000 -0.233 0.000 0.656 296 D CB -0.633 40.118 40.800 -0.082 0.000 1.050 296 D HN 0.475 nan 8.370 nan 0.000 0.426 297 P HA -0.142 nan 4.420 nan 0.000 0.216 297 P C 0.519 176.841 177.300 -1.630 0.000 1.150 297 P CA 1.236 63.569 63.100 -1.278 0.000 0.837 297 P CB 0.185 31.032 31.700 -1.421 0.000 0.786 298 F N -0.907 118.387 119.950 -1.094 0.000 2.598 298 F HA 0.620 5.196 4.527 0.081 0.000 0.327 298 F C 0.900 176.532 175.800 -0.280 0.000 1.057 298 F CA -1.619 55.916 58.000 -0.776 0.000 0.957 298 F CB 0.266 38.798 39.000 -0.779 0.000 1.278 298 F HN -0.185 nan 8.300 nan 0.000 0.484 299 A N 0.620 123.453 122.820 0.023 0.000 2.492 299 A HA 0.103 4.474 4.320 0.085 0.000 0.236 299 A C 1.491 179.095 177.584 0.033 0.000 1.078 299 A CA 0.214 52.157 52.037 -0.157 0.000 0.773 299 A CB -0.146 18.371 19.000 -0.804 0.000 1.023 299 A HN 0.968 nan 8.150 nan 0.000 0.504 300 E N 0.156 120.317 120.200 -0.066 0.000 2.171 300 E HA -0.232 4.169 4.350 0.085 0.000 0.197 300 E C -0.278 176.167 176.600 -0.259 0.000 0.997 300 E CA 1.763 58.101 56.400 -0.103 0.000 0.810 300 E CB -0.150 29.538 29.700 -0.020 0.000 0.738 300 E HN 0.662 nan 8.360 nan 0.000 0.467 301 D N 0.448 120.736 120.400 -0.187 0.000 2.513 301 D HA 0.032 4.724 4.640 0.085 0.000 0.222 301 D C -0.326 175.874 176.300 -0.166 0.000 1.210 301 D CA -0.055 53.838 54.000 -0.178 0.000 0.825 301 D CB 0.320 41.219 40.800 0.165 0.000 1.037 301 D HN 0.024 nan 8.370 nan 0.000 0.506 302 D N -0.040 120.249 120.400 -0.185 0.000 2.994 302 D HA 0.017 4.708 4.640 0.085 0.000 0.240 302 D C 1.056 177.449 176.300 0.155 0.000 1.195 302 D CA -0.409 53.596 54.000 0.009 0.000 0.957 302 D CB -0.332 40.431 40.800 -0.062 0.000 1.105 302 D HN 0.119 nan 8.370 nan 0.000 0.477 303 W N 0.649 122.034 121.300 0.142 0.000 2.290 303 W HA -0.206 4.502 4.660 0.080 0.000 0.323 303 W C 2.275 178.896 176.519 0.171 0.000 1.260 303 W CA 0.921 58.330 57.345 0.106 0.000 1.266 303 W CB -0.261 29.208 29.460 0.016 0.000 1.149 303 W HN 0.286 nan 8.180 nan 0.000 0.482 304 E N -0.068 120.339 120.200 0.344 0.000 2.118 304 E HA -0.233 4.169 4.350 0.085 0.000 0.195 304 E C 2.266 178.968 176.600 0.171 0.000 0.992 304 E CA 1.300 57.838 56.400 0.230 0.000 0.804 304 E CB -0.290 29.505 29.700 0.158 0.000 0.741 304 E HN 0.261 nan 8.360 nan 0.000 0.458 305 A N 0.454 123.314 122.820 0.067 0.000 1.877 305 A HA -0.183 4.188 4.320 0.085 0.000 0.216 305 A C 1.727 179.171 177.584 -0.234 0.000 1.186 305 A CA 1.344 53.196 52.037 -0.308 0.000 0.620 305 A CB -1.065 17.527 19.000 -0.679 0.000 0.822 305 A HN 0.350 nan 8.150 nan 0.000 0.443 306 W N 0.902 122.155 121.300 -0.078 0.000 2.355 306 W HA -0.133 4.573 4.660 0.077 0.000 0.309 306 W C 2.816 179.489 176.519 0.257 0.000 1.206 306 W CA 1.763 59.220 57.345 0.186 0.000 1.284 306 W CB -0.915 28.628 29.460 0.139 0.000 1.145 306 W HN 0.308 nan 8.180 nan 0.000 0.502 307 S N -1.368 114.619 115.700 0.477 0.000 2.383 307 S HA -0.291 4.230 4.470 0.085 0.000 0.229 307 S C 1.666 176.485 174.600 0.365 0.000 1.030 307 S CA 1.641 60.072 58.200 0.385 0.000 1.002 307 S CB -0.937 62.443 63.200 0.301 0.000 0.829 307 S HN 0.444 nan 8.310 nan 0.000 0.467 308 H N 0.147 119.350 119.070 0.222 0.000 2.326 308 H HA -0.091 4.520 4.556 0.090 0.000 0.301 308 H C 2.109 177.587 175.328 0.250 0.000 1.081 308 H CA 1.655 57.812 56.048 0.182 0.000 1.334 308 H CB -0.332 29.489 29.762 0.099 0.000 1.385 308 H HN 0.438 nan 8.280 nan 0.000 0.504 309 F N 0.981 120.913 119.950 -0.029 0.000 2.171 309 F HA -0.169 4.419 4.527 0.101 0.000 0.300 309 F C 2.330 178.155 175.800 0.041 0.000 1.090 309 F CA 1.111 59.114 58.000 0.006 0.000 1.293 309 F CB -1.051 38.089 39.000 0.234 0.000 1.013 309 F HN 0.130 nan 8.300 nan 0.000 0.486 310 F N 2.414 122.333 119.950 -0.052 0.000 2.115 310 F HA -0.292 4.273 4.527 0.065 0.000 0.300 310 F C 2.441 178.141 175.800 -0.166 0.000 1.092 310 F CA 2.529 60.453 58.000 -0.127 0.000 1.245 310 F CB -0.654 38.384 39.000 0.063 0.000 0.995 310 F HN 0.135 nan 8.300 nan 0.000 0.481 311 K N -1.004 119.319 120.400 -0.128 0.000 2.439 311 K HA -0.046 4.326 4.320 0.085 0.000 0.197 311 K C 1.291 177.738 176.600 -0.255 0.000 1.041 311 K CA 1.570 57.753 56.287 -0.172 0.000 0.970 311 K CB -0.657 31.843 32.500 0.002 0.000 0.773 311 K HN 0.452 nan 8.250 nan 0.000 0.479 312 T N -3.726 110.644 114.554 -0.306 0.000 2.959 312 T HA 0.363 4.764 4.350 0.085 0.000 0.254 312 T C 2.078 176.632 174.700 -0.243 0.000 1.003 312 T CA 0.095 62.076 62.100 -0.199 0.000 0.950 312 T CB 0.375 69.199 68.868 -0.073 0.000 1.090 312 T HN 0.166 nan 8.240 nan 0.000 0.503 313 A N 2.274 124.743 122.820 -0.585 0.000 1.859 313 A HA 0.279 4.651 4.320 0.085 0.000 0.218 313 A C 2.480 179.811 177.584 -0.422 0.000 1.209 313 A CA 2.276 53.879 52.037 -0.725 0.000 0.639 313 A CB -1.669 16.594 19.000 -1.229 0.000 0.835 313 A HN 1.649 nan 8.150 nan 0.000 0.450 314 G N -1.498 107.034 108.800 -0.447 0.000 2.162 314 G HA2 -0.251 3.760 3.960 0.085 0.000 0.260 314 G HA3 -0.251 3.760 3.960 0.085 0.000 0.260 314 G C 0.292 175.041 174.900 -0.251 0.000 0.976 314 G CA 1.005 45.927 45.100 -0.298 0.000 0.655 314 G HN 1.716 nan 8.290 nan 0.000 0.533 315 I N -4.271 116.129 120.570 -0.283 0.000 3.343 315 I HA 0.729 4.950 4.170 0.085 0.000 0.315 315 I C 0.054 176.030 176.117 -0.234 0.000 1.153 315 I CA -1.567 59.607 61.300 -0.210 0.000 0.952 315 I CB 1.443 39.370 38.000 -0.122 0.000 1.287 315 I HN 0.030 nan 8.210 nan 0.000 0.472 316 Q N 1.528 121.212 119.800 -0.194 0.000 2.289 316 Q HA 0.378 4.769 4.340 0.085 0.000 0.273 316 Q C -1.502 174.449 176.000 -0.081 0.000 1.029 316 Q CA -0.007 55.683 55.803 -0.188 0.000 0.896 316 Q CB 0.716 29.397 28.738 -0.096 0.000 1.182 316 Q HN 0.561 nan 8.270 nan 0.000 0.385 317 I N 5.027 125.576 120.570 -0.035 0.000 2.390 317 I HA 0.204 4.426 4.170 0.085 0.000 0.283 317 I C -0.892 175.232 176.117 0.012 0.000 1.016 317 I CA -0.398 60.925 61.300 0.038 0.000 1.151 317 I CB 1.796 39.910 38.000 0.190 0.000 1.293 317 I HN 0.386 nan 8.210 nan 0.000 0.458 318 V N 5.705 125.630 119.914 0.018 0.000 2.439 318 V HA 0.719 4.890 4.120 0.085 0.000 0.282 318 V C 0.476 176.660 176.094 0.150 0.000 1.039 318 V CA -0.693 61.616 62.300 0.015 0.000 0.913 318 V CB 1.372 33.177 31.823 -0.029 0.000 0.983 318 V HN 0.753 nan 8.190 nan 0.000 0.460 319 A N 2.784 125.658 122.820 0.090 0.000 2.276 319 A HA 0.633 5.004 4.320 0.085 0.000 0.316 319 A C 0.126 177.749 177.584 0.065 0.000 1.229 319 A CA -0.286 51.804 52.037 0.089 0.000 0.851 319 A CB 1.047 19.998 19.000 -0.082 0.000 1.165 319 A HN 0.893 nan 8.150 nan 0.000 0.513 320 D N 0.711 121.160 120.400 0.081 0.000 3.061 320 D HA 0.012 4.704 4.640 0.085 0.000 0.243 320 D C 0.618 176.927 176.300 0.016 0.000 1.572 320 D CA 0.479 54.505 54.000 0.043 0.000 1.269 320 D CB 0.218 41.041 40.800 0.038 0.000 1.023 320 D HN 0.372 nan 8.370 nan 0.000 0.280 321 D N 0.167 120.578 120.400 0.019 0.000 2.310 321 D HA -0.065 4.626 4.640 0.085 0.000 0.212 321 D C 1.951 178.234 176.300 -0.028 0.000 0.965 321 D CA 0.216 54.217 54.000 0.002 0.000 0.879 321 D CB 0.155 40.950 40.800 -0.009 0.000 0.921 321 D HN 0.184 nan 8.370 nan 0.000 0.510 322 L N 0.488 121.635 121.223 -0.126 0.000 2.095 322 L HA -0.090 4.301 4.340 0.085 0.000 0.204 322 L C 2.181 178.910 176.870 -0.235 0.000 1.080 322 L CA 1.621 56.239 54.840 -0.369 0.000 0.759 322 L CB -0.431 41.060 42.059 -0.946 0.000 0.914 322 L HN 0.017 nan 8.230 nan 0.000 0.439 323 T N -3.649 110.830 114.554 -0.126 0.000 3.040 323 T HA 0.078 4.480 4.350 0.085 0.000 0.252 323 T C 1.089 175.789 174.700 -0.001 0.000 1.064 323 T CA 0.484 62.566 62.100 -0.030 0.000 1.110 323 T CB -0.571 68.311 68.868 0.024 0.000 0.921 323 T HN 0.606 nan 8.240 nan 0.000 0.480 324 V N 0.325 120.244 119.914 0.009 0.000 4.614 324 V HA -0.274 3.897 4.120 0.085 0.000 0.246 324 V C 0.383 176.485 176.094 0.014 0.000 0.564 324 V CA 0.841 63.156 62.300 0.024 0.000 0.790 324 V CB -3.561 28.293 31.823 0.050 0.000 0.747 324 V HN 0.753 nan 8.190 nan 0.000 1.119 325 T N -1.237 113.322 114.554 0.009 0.000 3.996 325 T HA -0.256 4.146 4.350 0.085 0.000 0.348 325 T C 0.185 174.876 174.700 -0.015 0.000 0.757 325 T CA 1.544 63.643 62.100 -0.002 0.000 1.898 325 T CB -1.589 67.284 68.868 0.007 0.000 1.861 325 T HN 1.397 nan 8.240 nan 0.000 0.821 326 N N 0.722 119.410 118.700 -0.022 0.000 2.479 326 N HA 0.329 5.121 4.740 0.085 0.000 0.261 326 N C -1.759 173.716 175.510 -0.058 0.000 0.979 326 N CA -2.407 50.624 53.050 -0.032 0.000 0.930 326 N CB 2.084 40.559 38.487 -0.019 0.000 1.172 326 N HN -0.100 nan 8.380 nan 0.000 0.499 327 P HA -0.173 nan 4.420 nan 0.000 0.218 327 P C 0.592 177.829 177.300 -0.104 0.000 1.152 327 P CA 1.714 64.757 63.100 -0.097 0.000 0.857 327 P CB 0.507 32.157 31.700 -0.083 0.000 0.787 328 K N -0.796 119.554 120.400 -0.084 0.000 2.103 328 K HA -0.019 4.353 4.320 0.085 0.000 0.204 328 K C 2.332 178.876 176.600 -0.094 0.000 1.052 328 K CA 0.959 57.191 56.287 -0.091 0.000 0.945 328 K CB -0.232 32.221 32.500 -0.079 0.000 0.722 328 K HN 0.023 nan 8.250 nan 0.000 0.443 329 R N 0.641 121.103 120.500 -0.063 0.000 2.092 329 R HA -0.007 4.384 4.340 0.085 0.000 0.231 329 R C 2.244 178.548 176.300 0.007 0.000 1.119 329 R CA 1.186 57.281 56.100 -0.009 0.000 0.970 329 R CB -0.319 29.989 30.300 0.013 0.000 0.864 329 R HN 0.195 nan 8.270 nan 0.000 0.440 330 I N 0.522 121.050 120.570 -0.071 0.000 2.226 330 I HA -0.258 3.963 4.170 0.085 0.000 0.245 330 I C 2.615 178.591 176.117 -0.235 0.000 1.100 330 I CA 1.177 62.374 61.300 -0.172 0.000 1.374 330 I CB -0.511 37.325 38.000 -0.274 0.000 1.057 330 I HN 0.174 nan 8.210 nan 0.000 0.413 331 A N 0.789 123.489 122.820 -0.201 0.000 1.883 331 A HA -0.226 4.146 4.320 0.085 0.000 0.217 331 A C 2.404 179.882 177.584 -0.175 0.000 1.186 331 A CA 2.639 54.558 52.037 -0.197 0.000 0.624 331 A CB -1.152 17.751 19.000 -0.161 0.000 0.822 331 A HN 0.406 nan 8.150 nan 0.000 0.444 332 T N 0.306 114.750 114.554 -0.185 0.000 2.708 332 T HA -0.001 4.400 4.350 0.085 0.000 0.266 332 T C 2.244 176.835 174.700 -0.181 0.000 1.037 332 T CA 1.613 63.539 62.100 -0.290 0.000 1.146 332 T CB -0.530 68.030 68.868 -0.514 0.000 0.865 332 T HN 0.618 nan 8.240 nan 0.000 0.435 333 A N 1.298 124.155 122.820 0.061 0.000 1.908 333 A HA -0.052 4.319 4.320 0.085 0.000 0.218 333 A C 2.319 180.040 177.584 0.227 0.000 1.181 333 A CA 1.283 53.518 52.037 0.329 0.000 0.627 333 A CB -0.844 18.395 19.000 0.399 0.000 0.818 333 A HN 0.522 nan 8.150 nan 0.000 0.445 334 I N -0.904 119.702 120.570 0.059 0.000 2.226 334 I HA -0.240 3.981 4.170 0.085 0.000 0.245 334 I C 2.601 178.729 176.117 0.018 0.000 1.100 334 I CA 1.773 63.088 61.300 0.025 0.000 1.374 334 I CB -0.382 37.463 38.000 -0.260 0.000 1.057 334 I HN 0.532 nan 8.210 nan 0.000 0.413 335 E N 1.414 121.587 120.200 -0.045 0.000 2.072 335 E HA -0.206 4.196 4.350 0.085 0.000 0.191 335 E C 1.767 178.357 176.600 -0.016 0.000 0.985 335 E CA 1.052 57.423 56.400 -0.049 0.000 0.801 335 E CB 0.171 29.810 29.700 -0.102 0.000 0.750 335 E HN 0.400 nan 8.360 nan 0.000 0.452 336 K N 0.437 120.831 120.400 -0.009 0.000 2.487 336 K HA 0.025 4.397 4.320 0.085 0.000 0.192 336 K C -0.023 176.627 176.600 0.084 0.000 1.027 336 K CA 0.105 56.419 56.287 0.045 0.000 1.054 336 K CB 0.181 32.721 32.500 0.066 0.000 0.824 336 K HN 0.016 nan 8.250 nan 0.000 0.510 337 K N -0.285 120.139 120.400 0.041 0.000 3.156 337 K HA -0.251 4.120 4.320 0.085 0.000 0.266 337 K C 0.597 177.036 176.600 -0.269 0.000 0.966 337 K CA 0.194 56.424 56.287 -0.096 0.000 0.719 337 K CB -1.154 31.364 32.500 0.029 0.000 1.333 337 K HN 0.385 nan 8.250 nan 0.000 0.468 338 A N -0.252 122.496 122.820 -0.120 0.000 1.984 338 A HA 0.424 4.795 4.320 0.085 0.000 0.214 338 A C 0.864 178.397 177.584 -0.085 0.000 1.173 338 A CA 1.320 53.379 52.037 0.036 0.000 0.673 338 A CB 0.288 19.389 19.000 0.168 0.000 0.830 338 A HN 0.589 nan 8.150 nan 0.000 0.453 339 A N -0.668 121.891 122.820 -0.435 0.000 2.524 339 A HA 0.604 4.976 4.320 0.085 0.000 0.289 339 A C -0.938 176.005 177.584 -1.068 0.000 1.248 339 A CA 0.277 52.018 52.037 -0.492 0.000 0.712 339 A CB 0.676 19.501 19.000 -0.292 0.000 1.312 339 A HN 0.286 nan 8.150 nan 0.000 0.441 340 D N -1.780 118.045 120.400 -0.958 0.000 2.615 340 D HA 0.509 5.200 4.640 0.085 0.000 0.274 340 D C -0.321 175.528 176.300 -0.752 0.000 1.512 340 D CA 0.779 54.144 54.000 -1.058 0.000 0.803 340 D CB 0.267 40.978 40.800 -0.149 0.000 1.182 340 D HN 1.205 nan 8.370 nan 0.000 0.473 341 A N 0.135 122.482 122.820 -0.789 0.000 2.566 341 A HA 0.609 4.980 4.320 0.085 0.000 0.297 341 A C -2.061 175.486 177.584 -0.063 0.000 1.059 341 A CA -0.906 51.014 52.037 -0.195 0.000 0.691 341 A CB 1.443 20.447 19.000 0.006 0.000 1.282 341 A HN 0.192 nan 8.150 nan 0.000 0.401 342 L N 1.613 122.942 121.223 0.177 0.000 2.317 342 L HA 0.804 5.196 4.340 0.085 0.000 0.281 342 L C -1.099 175.807 176.870 0.061 0.000 1.024 342 L CA -0.658 54.295 54.840 0.188 0.000 0.810 342 L CB 1.476 43.646 42.059 0.185 0.000 1.240 342 L HN 0.678 nan 8.230 nan 0.000 0.427 343 L N 5.661 126.914 121.223 0.050 0.000 2.259 343 L HA 0.433 4.825 4.340 0.085 0.000 0.288 343 L C -0.734 176.155 176.870 0.031 0.000 1.051 343 L CA 0.044 54.901 54.840 0.027 0.000 0.824 343 L CB 0.780 42.854 42.059 0.025 0.000 1.206 343 L HN 0.701 nan 8.230 nan 0.000 0.429 344 L N 6.015 127.253 121.223 0.025 0.000 2.325 344 L HA 0.335 4.727 4.340 0.085 0.000 0.284 344 L C -0.532 176.369 176.870 0.051 0.000 1.089 344 L CA -0.092 54.765 54.840 0.028 0.000 0.836 344 L CB -0.084 41.983 42.059 0.014 0.000 1.184 344 L HN 0.610 nan 8.230 nan 0.000 0.444 345 K N 4.476 124.904 120.400 0.046 0.000 2.572 345 K HA 0.154 4.526 4.320 0.085 0.000 0.244 345 K C 1.022 177.647 176.600 0.042 0.000 0.965 345 K CA -0.421 55.897 56.287 0.052 0.000 0.943 345 K CB 1.816 34.342 32.500 0.042 0.000 1.154 345 K HN 0.563 nan 8.250 nan 0.000 0.447 346 V N 0.369 120.317 119.914 0.057 0.000 2.313 346 V HA -0.383 3.788 4.120 0.085 0.000 0.253 346 V C 1.738 177.837 176.094 0.009 0.000 1.070 346 V CA 2.287 64.611 62.300 0.038 0.000 1.057 346 V CB -0.538 31.311 31.823 0.043 0.000 0.653 346 V HN 0.933 nan 8.190 nan 0.000 0.450 347 N N 0.143 118.847 118.700 0.005 0.000 2.521 347 N HA -0.137 4.654 4.740 0.085 0.000 0.188 347 N C 1.738 177.246 175.510 -0.004 0.000 1.146 347 N CA 1.444 54.489 53.050 -0.009 0.000 0.893 347 N CB -0.189 38.286 38.487 -0.019 0.000 0.975 347 N HN 0.763 nan 8.380 nan 0.000 0.451 348 Q N -0.468 119.336 119.800 0.006 0.000 2.212 348 Q HA 0.074 4.466 4.340 0.085 0.000 0.199 348 Q C 1.339 177.344 176.000 0.008 0.000 0.950 348 Q CA 0.721 56.529 55.803 0.009 0.000 0.863 348 Q CB 0.222 28.970 28.738 0.016 0.000 0.944 348 Q HN 0.301 nan 8.270 nan 0.000 0.465 349 I N -1.673 118.900 120.570 0.005 0.000 2.810 349 I HA 0.148 4.370 4.170 0.085 0.000 0.262 349 I C 1.268 177.384 176.117 -0.002 0.000 1.131 349 I CA 1.587 62.888 61.300 0.002 0.000 1.453 349 I CB 0.622 38.621 38.000 -0.000 0.000 1.161 349 I HN 0.249 nan 8.210 nan 0.000 0.444 350 G N -0.079 108.717 108.800 -0.007 0.000 2.253 350 G HA2 -0.169 3.842 3.960 0.085 0.000 0.209 350 G HA3 -0.169 3.842 3.960 0.085 0.000 0.209 350 G C 0.526 175.416 174.900 -0.017 0.000 0.997 350 G CA 0.286 45.377 45.100 -0.015 0.000 0.640 350 G HN 0.731 nan 8.290 nan 0.000 0.496 351 T N -2.114 112.435 114.554 -0.008 0.000 2.916 351 T HA 0.644 5.045 4.350 0.085 0.000 0.305 351 T C 0.935 175.639 174.700 0.006 0.000 1.119 351 T CA 0.085 62.183 62.100 -0.003 0.000 1.008 351 T CB 2.114 70.992 68.868 0.015 0.000 1.129 351 T HN 0.973 nan 8.240 nan 0.000 0.480 352 L N 2.359 123.587 121.223 0.009 0.000 2.017 352 L HA 0.027 4.419 4.340 0.085 0.000 0.208 352 L C 2.546 179.445 176.870 0.047 0.000 1.073 352 L CA 2.186 57.052 54.840 0.043 0.000 0.745 352 L CB -1.262 40.834 42.059 0.060 0.000 0.894 352 L HN 0.860 nan 8.230 nan 0.000 0.432 353 S N -0.293 115.430 115.700 0.038 0.000 2.370 353 S HA -0.239 4.282 4.470 0.085 0.000 0.226 353 S C 1.763 176.374 174.600 0.018 0.000 1.033 353 S CA 1.716 59.934 58.200 0.030 0.000 1.011 353 S CB -0.484 62.735 63.200 0.030 0.000 0.852 353 S HN 0.583 nan 8.310 nan 0.000 0.457 354 E N 1.044 121.252 120.200 0.013 0.000 2.153 354 E HA -0.069 4.333 4.350 0.085 0.000 0.194 354 E C 2.219 178.817 176.600 -0.003 0.000 0.988 354 E CA 1.216 57.617 56.400 0.001 0.000 0.811 354 E CB -0.131 29.568 29.700 -0.002 0.000 0.746 354 E HN 0.370 nan 8.360 nan 0.000 0.466 355 S N 0.751 116.458 115.700 0.011 0.000 2.371 355 S HA -0.069 4.452 4.470 0.085 0.000 0.224 355 S C 2.014 176.619 174.600 0.008 0.000 1.029 355 S CA 0.624 58.832 58.200 0.013 0.000 0.978 355 S CB -0.084 63.141 63.200 0.042 0.000 0.833 355 S HN 0.186 nan 8.310 nan 0.000 0.466 356 I N 1.469 122.053 120.570 0.024 0.000 2.361 356 I HA -0.185 4.036 4.170 0.085 0.000 0.251 356 I C 2.411 178.528 176.117 -0.001 0.000 1.133 356 I CA 1.069 62.383 61.300 0.024 0.000 1.413 356 I CB -0.138 37.882 38.000 0.033 0.000 1.073 356 I HN 0.168 nan 8.210 nan 0.000 0.424 357 K N 1.673 122.065 120.400 -0.013 0.000 2.097 357 K HA -0.066 4.306 4.320 0.085 0.000 0.205 357 K C 2.042 178.602 176.600 -0.066 0.000 1.050 357 K CA 1.589 57.857 56.287 -0.032 0.000 0.938 357 K CB -0.356 32.126 32.500 -0.030 0.000 0.718 357 K HN 0.219 nan 8.250 nan 0.000 0.442 358 A N 0.859 123.637 122.820 -0.071 0.000 1.883 358 A HA -0.115 4.257 4.320 0.085 0.000 0.217 358 A C 2.435 179.920 177.584 -0.164 0.000 1.186 358 A CA 2.300 54.273 52.037 -0.107 0.000 0.624 358 A CB -1.279 17.675 19.000 -0.075 0.000 0.822 358 A HN 0.457 nan 8.150 nan 0.000 0.444 359 A N -0.751 121.972 122.820 -0.161 0.000 1.877 359 A HA -0.242 4.130 4.320 0.085 0.000 0.216 359 A C 2.124 179.521 177.584 -0.312 0.000 1.186 359 A CA 1.792 53.637 52.037 -0.319 0.000 0.620 359 A CB -0.706 18.176 19.000 -0.196 0.000 0.822 359 A HN 0.662 nan 8.150 nan 0.000 0.443 360 Q N -0.515 119.244 119.800 -0.068 0.000 2.135 360 Q HA -0.201 4.191 4.340 0.085 0.000 0.204 360 Q C 1.492 177.477 176.000 -0.025 0.000 0.981 360 Q CA 1.519 57.350 55.803 0.048 0.000 0.856 360 Q CB -0.253 28.515 28.738 0.050 0.000 0.902 360 Q HN 0.596 nan 8.270 nan 0.000 0.425 361 D N -0.217 120.113 120.400 -0.118 0.000 2.144 361 D HA -0.076 4.615 4.640 0.085 0.000 0.200 361 D C 1.943 178.083 176.300 -0.266 0.000 0.978 361 D CA 0.972 54.867 54.000 -0.175 0.000 0.833 361 D CB -0.089 40.588 40.800 -0.204 0.000 0.961 361 D HN 0.052 nan 8.370 nan 0.000 0.470 362 S N 0.169 115.678 115.700 -0.319 0.000 2.355 362 S HA -0.099 4.423 4.470 0.085 0.000 0.222 362 S C 1.753 176.291 174.600 -0.104 0.000 1.031 362 S CA 0.591 58.571 58.200 -0.367 0.000 0.993 362 S CB -0.328 62.706 63.200 -0.278 0.000 0.859 362 S HN 0.164 nan 8.310 nan 0.000 0.453 363 F N 2.056 121.995 119.950 -0.018 0.000 2.171 363 F HA -0.014 4.559 4.527 0.076 0.000 0.300 363 F C 2.558 178.339 175.800 -0.033 0.000 1.090 363 F CA 0.313 58.315 58.000 0.004 0.000 1.293 363 F CB -1.190 37.805 39.000 -0.007 0.000 1.013 363 F HN 0.181 nan 8.300 nan 0.000 0.486 364 A N -0.142 122.740 122.820 0.104 0.000 1.972 364 A HA 0.026 4.397 4.320 0.085 0.000 0.219 364 A C 2.279 179.857 177.584 -0.010 0.000 1.169 364 A CA 1.512 53.562 52.037 0.022 0.000 0.635 364 A CB -1.118 17.871 19.000 -0.019 0.000 0.810 364 A HN 0.260 nan 8.150 nan 0.000 0.446 365 A N -1.783 120.998 122.820 -0.066 0.000 2.238 365 A HA 0.416 4.787 4.320 0.085 0.000 0.208 365 A C 1.701 179.368 177.584 0.138 0.000 1.177 365 A CA 1.135 53.133 52.037 -0.065 0.000 0.804 365 A CB -0.956 17.834 19.000 -0.351 0.000 0.823 365 A HN 1.878 nan 8.150 nan 0.000 0.482 366 G N -2.671 106.233 108.800 0.173 0.000 2.136 366 G HA2 -0.245 3.766 3.960 0.085 0.000 0.242 366 G HA3 -0.245 3.766 3.960 0.085 0.000 0.242 366 G C -0.125 175.049 174.900 0.457 0.000 0.989 366 G CA 0.195 45.433 45.100 0.229 0.000 0.682 366 G HN 0.349 nan 8.290 nan 0.000 0.522 367 W N 0.075 121.450 121.300 0.126 0.000 2.166 367 W HA 0.686 5.393 4.660 0.078 0.000 0.364 367 W C 0.974 177.521 176.519 0.047 0.000 1.344 367 W CA 0.015 57.419 57.345 0.099 0.000 1.471 367 W CB 0.491 29.959 29.460 0.013 0.000 1.220 367 W HN 0.450 nan 8.180 nan 0.000 0.666 368 G N -0.305 108.552 108.800 0.094 0.000 2.491 368 G HA2 0.618 4.629 3.960 0.085 0.000 0.327 368 G HA3 0.618 4.629 3.960 0.085 0.000 0.327 368 G C -1.879 173.063 174.900 0.069 0.000 1.189 368 G CA -0.689 44.384 45.100 -0.046 0.000 0.956 368 G HN 0.231 nan 8.290 nan 0.000 0.491 369 V N 1.031 120.998 119.914 0.087 0.000 2.569 369 V HA 0.449 4.621 4.120 0.085 0.000 0.301 369 V C -0.340 175.787 176.094 0.054 0.000 1.044 369 V CA -0.503 61.784 62.300 -0.022 0.000 0.874 369 V CB 1.714 33.342 31.823 -0.326 0.000 1.002 369 V HN 0.806 nan 8.190 nan 0.000 0.424 370 M N 5.680 125.289 119.600 0.015 0.000 2.044 370 M HA 0.543 5.075 4.480 0.085 0.000 0.333 370 M C -1.035 175.273 176.300 0.013 0.000 1.004 370 M CA -0.469 54.829 55.300 -0.002 0.000 0.954 370 M CB 1.293 33.830 32.600 -0.105 0.000 1.468 370 M HN 0.484 nan 8.290 nan 0.000 0.414 371 V N 3.644 123.583 119.914 0.041 0.000 2.740 371 V HA 0.300 4.471 4.120 0.085 0.000 0.303 371 V C 0.224 176.352 176.094 0.057 0.000 1.054 371 V CA 0.131 62.464 62.300 0.054 0.000 1.106 371 V CB 1.257 33.119 31.823 0.065 0.000 0.957 371 V HN 0.911 nan 8.190 nan 0.000 0.486 372 S N 2.507 118.261 115.700 0.090 0.000 2.588 372 S HA 0.580 5.101 4.470 0.085 0.000 0.275 372 S C -0.538 174.199 174.600 0.229 0.000 1.130 372 S CA -0.775 57.513 58.200 0.147 0.000 0.855 372 S CB 1.392 64.686 63.200 0.155 0.000 1.116 372 S HN 0.986 nan 8.310 nan 0.000 0.472 373 H N 1.298 120.397 119.070 0.048 0.000 2.423 373 H HA 0.780 5.387 4.556 0.085 0.000 0.309 373 H C -0.196 175.150 175.328 0.031 0.000 1.584 373 H CA -1.157 54.916 56.048 0.043 0.000 1.504 373 H CB 0.445 30.229 29.762 0.036 0.000 1.740 373 H HN 0.314 nan 8.280 nan 0.000 0.744 374 R N -0.412 119.958 120.500 -0.216 0.000 2.892 374 R HA 0.143 4.534 4.340 0.085 0.000 0.265 374 R C 1.041 177.035 176.300 -0.509 0.000 1.025 374 R CA -0.347 55.580 56.100 -0.289 0.000 0.982 374 R CB 1.468 31.691 30.300 -0.127 0.000 1.185 374 R HN 0.921 nan 8.270 nan 0.000 0.484 375 S N -0.853 114.608 115.700 -0.399 0.000 2.442 375 S HA -0.044 4.477 4.470 0.085 0.000 0.236 375 S C 1.032 175.462 174.600 -0.283 0.000 1.007 375 S CA 0.736 58.657 58.200 -0.465 0.000 0.965 375 S CB -0.052 62.765 63.200 -0.638 0.000 0.773 375 S HN 0.666 nan 8.310 nan 0.000 0.504 376 G N 1.384 110.075 108.800 -0.181 0.000 2.547 376 G HA2 0.544 4.556 3.960 0.085 0.000 0.327 376 G HA3 0.544 4.556 3.960 0.085 0.000 0.327 376 G C -0.396 174.459 174.900 -0.075 0.000 1.118 376 G CA -0.447 44.592 45.100 -0.101 0.000 1.022 376 G HN 0.089 nan 8.290 nan 0.000 0.464 377 E N 0.377 120.550 120.200 -0.045 0.000 2.469 377 E HA 0.715 5.116 4.350 0.085 0.000 0.246 377 E C 0.466 177.075 176.600 0.016 0.000 0.969 377 E CA -0.354 56.045 56.400 -0.002 0.000 0.881 377 E CB 2.040 31.766 29.700 0.043 0.000 1.320 377 E HN 0.581 nan 8.360 nan 0.000 0.421 378 T N -2.579 111.996 114.554 0.035 0.000 2.696 378 T HA 0.316 4.717 4.350 0.085 0.000 0.291 378 T C 0.178 174.908 174.700 0.049 0.000 1.095 378 T CA -0.627 61.495 62.100 0.037 0.000 1.026 378 T CB 0.453 69.337 68.868 0.027 0.000 1.390 378 T HN 0.139 nan 8.240 nan 0.000 0.513 379 E N 0.526 120.754 120.200 0.047 0.000 2.478 379 E HA 0.086 4.487 4.350 0.085 0.000 0.198 379 E C 0.416 177.052 176.600 0.060 0.000 1.046 379 E CA 0.179 56.609 56.400 0.050 0.000 0.870 379 E CB -0.198 29.530 29.700 0.045 0.000 0.818 379 E HN 0.592 nan 8.360 nan 0.000 0.527 380 D N 0.917 121.356 120.400 0.065 0.000 2.425 380 D HA -0.034 4.657 4.640 0.085 0.000 0.247 380 D C 0.458 176.825 176.300 0.112 0.000 1.147 380 D CA 0.503 54.557 54.000 0.089 0.000 0.879 380 D CB 0.926 41.776 40.800 0.083 0.000 1.179 380 D HN 0.139 nan 8.370 nan 0.000 0.456 381 T N 1.338 115.967 114.554 0.126 0.000 3.176 381 T HA 0.026 4.427 4.350 0.085 0.000 0.263 381 T C 1.673 176.455 174.700 0.138 0.000 1.021 381 T CA -0.575 61.592 62.100 0.111 0.000 0.905 381 T CB -0.438 68.472 68.868 0.070 0.000 1.057 381 T HN 0.334 nan 8.240 nan 0.000 0.558 382 F N 3.517 123.497 119.950 0.050 0.000 2.045 382 F HA -0.215 4.363 4.527 0.085 0.000 0.297 382 F C 1.963 177.796 175.800 0.055 0.000 1.114 382 F CA 2.213 60.246 58.000 0.055 0.000 1.207 382 F CB -0.422 38.609 39.000 0.051 0.000 0.964 382 F HN 0.367 nan 8.300 nan 0.000 0.486 383 I N -1.120 119.540 120.570 0.151 0.000 2.399 383 I HA -0.241 3.980 4.170 0.085 0.000 0.254 383 I C 2.286 178.380 176.117 -0.038 0.000 1.146 383 I CA 1.487 62.825 61.300 0.063 0.000 1.412 383 I CB -1.398 36.678 38.000 0.128 0.000 1.076 383 I HN 0.175 nan 8.210 nan 0.000 0.432 384 A N 1.754 124.544 122.820 -0.050 0.000 1.858 384 A HA -0.212 4.159 4.320 0.085 0.000 0.216 384 A C 2.092 179.600 177.584 -0.126 0.000 1.190 384 A CA 2.079 54.064 52.037 -0.086 0.000 0.617 384 A CB -0.830 18.125 19.000 -0.075 0.000 0.827 384 A HN 0.556 nan 8.150 nan 0.000 0.443 385 D N -0.540 119.769 120.400 -0.152 0.000 2.144 385 D HA -0.124 4.567 4.640 0.085 0.000 0.199 385 D C 1.860 178.072 176.300 -0.147 0.000 0.984 385 D CA 1.323 55.253 54.000 -0.118 0.000 0.834 385 D CB -0.140 40.565 40.800 -0.157 0.000 0.955 385 D HN 0.323 nan 8.370 nan 0.000 0.465 386 L N 1.081 122.140 121.223 -0.274 0.000 1.994 386 L HA -0.129 4.262 4.340 0.085 0.000 0.208 386 L C 2.340 179.193 176.870 -0.029 0.000 1.071 386 L CA 1.358 56.093 54.840 -0.175 0.000 0.745 386 L CB -0.767 41.204 42.059 -0.148 0.000 0.892 386 L HN -0.126 nan 8.230 nan 0.000 0.431 387 V N -1.303 118.600 119.914 -0.018 0.000 2.490 387 V HA -0.199 3.972 4.120 0.085 0.000 0.250 387 V C 2.301 178.414 176.094 0.032 0.000 1.061 387 V CA 1.749 64.066 62.300 0.028 0.000 1.064 387 V CB 0.034 31.874 31.823 0.028 0.000 0.670 387 V HN 0.338 nan 8.190 nan 0.000 0.461 388 V N 0.542 120.450 119.914 -0.009 0.000 2.407 388 V HA -0.006 4.165 4.120 0.085 0.000 0.245 388 V C 2.724 178.897 176.094 0.131 0.000 1.041 388 V CA 1.792 64.096 62.300 0.008 0.000 1.040 388 V CB -1.313 30.414 31.823 -0.160 0.000 0.671 388 V HN 0.594 nan 8.190 nan 0.000 0.455 389 G N 0.230 109.110 108.800 0.134 0.000 2.446 389 G HA2 -0.224 3.787 3.960 0.085 0.000 0.217 389 G HA3 -0.224 3.787 3.960 0.085 0.000 0.217 389 G C 1.480 176.451 174.900 0.118 0.000 1.168 389 G CA 0.923 46.119 45.100 0.160 0.000 0.771 389 G HN 0.492 nan 8.290 nan 0.000 0.551 390 L N -0.898 120.392 121.223 0.112 0.000 2.554 390 L HA 0.238 4.629 4.340 0.085 0.000 0.226 390 L C 1.614 178.571 176.870 0.144 0.000 1.137 390 L CA 0.018 54.953 54.840 0.157 0.000 0.863 390 L CB -0.023 42.161 42.059 0.208 0.000 0.985 390 L HN 0.212 nan 8.230 nan 0.000 0.451 391 R N 0.460 121.018 120.500 0.097 0.000 3.516 391 R HA -0.230 4.162 4.340 0.085 0.000 0.271 391 R C 1.548 177.883 176.300 0.058 0.000 1.098 391 R CA 0.649 56.775 56.100 0.044 0.000 0.732 391 R CB -1.376 28.888 30.300 -0.060 0.000 1.152 391 R HN 0.550 nan 8.270 nan 0.000 0.455 392 T N -4.319 110.342 114.554 0.178 0.000 2.904 392 T HA 0.048 4.449 4.350 0.085 0.000 0.267 392 T C 1.578 176.384 174.700 0.178 0.000 1.059 392 T CA 1.454 63.719 62.100 0.276 0.000 1.137 392 T CB 0.193 69.254 68.868 0.321 0.000 0.879 392 T HN 0.891 nan 8.240 nan 0.000 0.467 393 G N 1.276 110.150 108.800 0.123 0.000 2.176 393 G HA2 -0.206 3.805 3.960 0.085 0.000 0.253 393 G HA3 -0.206 3.805 3.960 0.085 0.000 0.253 393 G C -0.138 174.863 174.900 0.169 0.000 0.979 393 G CA 0.263 45.426 45.100 0.105 0.000 0.641 393 G HN 1.087 nan 8.290 nan 0.000 0.530 394 Q N -1.101 118.810 119.800 0.184 0.000 2.327 394 Q HA 0.782 5.174 4.340 0.085 0.000 0.265 394 Q C -1.062 175.025 176.000 0.144 0.000 0.993 394 Q CA -1.057 54.876 55.803 0.217 0.000 0.885 394 Q CB 2.208 31.102 28.738 0.260 0.000 1.379 394 Q HN 0.608 nan 8.270 nan 0.000 0.408 395 I N 1.611 122.288 120.570 0.178 0.000 2.865 395 I HA 0.589 4.810 4.170 0.085 0.000 0.302 395 I C -1.888 174.301 176.117 0.120 0.000 1.140 395 I CA -0.942 60.425 61.300 0.111 0.000 1.021 395 I CB 2.514 40.570 38.000 0.093 0.000 1.233 395 I HN 0.815 nan 8.210 nan 0.000 0.427 396 K N 3.600 124.010 120.400 0.017 0.000 2.579 396 K HA 0.409 4.780 4.320 0.085 0.000 0.250 396 K C -1.056 175.326 176.600 -0.364 0.000 0.952 396 K CA -0.482 55.772 56.287 -0.054 0.000 0.857 396 K CB 1.799 34.303 32.500 0.007 0.000 1.123 396 K HN 0.505 nan 8.250 nan 0.000 0.433 397 T N 1.998 116.256 114.554 -0.494 0.000 3.460 397 T HA 0.415 4.816 4.350 0.085 0.000 0.304 397 T C 0.165 174.521 174.700 -0.574 0.000 0.991 397 T CA 0.439 62.061 62.100 -0.797 0.000 0.975 397 T CB -0.211 68.515 68.868 -0.237 0.000 1.196 397 T HN 1.159 nan 8.240 nan 0.000 0.490 398 G N 1.030 109.579 108.800 -0.419 0.000 2.525 398 G HA2 0.366 4.377 3.960 0.085 0.000 0.685 398 G HA3 0.366 4.377 3.960 0.085 0.000 0.685 398 G C -0.154 174.707 174.900 -0.064 0.000 1.290 398 G CA -0.406 44.664 45.100 -0.049 0.000 0.915 398 G HN 0.832 nan 8.290 nan 0.000 0.548 399 A N 0.155 122.935 122.820 -0.068 0.000 2.296 399 A HA 0.790 5.161 4.320 0.085 0.000 0.264 399 A C -1.372 176.041 177.584 -0.286 0.000 1.097 399 A CA -0.483 51.435 52.037 -0.199 0.000 0.811 399 A CB 0.401 19.260 19.000 -0.234 0.000 1.072 399 A HN 0.725 nan 8.150 nan 0.000 0.495 400 P HA 0.370 nan 4.420 nan 0.000 0.226 400 P C -0.710 176.359 177.300 -0.385 0.000 1.758 400 P CA 0.641 63.522 63.100 -0.364 0.000 0.896 400 P CB -0.265 31.228 31.700 -0.345 0.000 1.784 401 A N 0.677 123.314 122.820 -0.305 0.000 2.547 401 A HA 0.744 5.115 4.320 0.085 0.000 0.297 401 A C -0.751 176.797 177.584 -0.060 0.000 1.056 401 A CA -0.681 51.262 52.037 -0.156 0.000 0.688 401 A CB 1.330 20.234 19.000 -0.160 0.000 1.282 401 A HN 0.131 nan 8.150 nan 0.000 0.400 402 R N 1.150 121.647 120.500 -0.005 0.000 1.077 402 R HA -0.106 4.285 4.340 0.085 0.000 0.427 402 R C 0.709 177.018 176.300 0.015 0.000 1.320 402 R CA 0.474 56.583 56.100 0.014 0.000 0.824 402 R CB -1.510 28.800 30.300 0.017 0.000 2.809 402 R HN 1.002 nan 8.270 nan 0.000 0.514 403 S N 1.725 117.439 115.700 0.024 0.000 2.420 403 S HA -0.235 4.286 4.470 0.085 0.000 0.237 403 S C 1.644 176.265 174.600 0.035 0.000 1.023 403 S CA 1.572 59.788 58.200 0.028 0.000 0.991 403 S CB -0.129 63.088 63.200 0.029 0.000 0.792 403 S HN 0.789 nan 8.310 nan 0.000 0.488 404 E N 1.717 121.940 120.200 0.039 0.000 2.333 404 E HA -0.167 4.234 4.350 0.085 0.000 0.198 404 E C 1.533 178.172 176.600 0.066 0.000 1.007 404 E CA 0.689 57.120 56.400 0.052 0.000 0.845 404 E CB -0.135 29.595 29.700 0.050 0.000 0.766 404 E HN 0.452 nan 8.360 nan 0.000 0.507 405 R N 0.157 120.688 120.500 0.050 0.000 2.103 405 R HA 0.168 4.559 4.340 0.085 0.000 0.212 405 R C 2.487 178.799 176.300 0.020 0.000 1.107 405 R CA 0.058 56.181 56.100 0.039 0.000 1.025 405 R CB -0.731 29.577 30.300 0.014 0.000 0.929 405 R HN 0.153 nan 8.270 nan 0.000 0.456 406 L N 1.624 122.855 121.223 0.013 0.000 2.127 406 L HA -0.042 4.349 4.340 0.085 0.000 0.211 406 L C 2.503 179.393 176.870 0.034 0.000 1.089 406 L CA 1.810 56.660 54.840 0.018 0.000 0.757 406 L CB -1.595 40.472 42.059 0.015 0.000 0.899 406 L HN 0.150 nan 8.230 nan 0.000 0.434 407 A N -0.064 122.778 122.820 0.036 0.000 1.917 407 A HA -0.268 4.103 4.320 0.085 0.000 0.219 407 A C 2.373 179.979 177.584 0.038 0.000 1.182 407 A CA 2.049 54.110 52.037 0.039 0.000 0.633 407 A CB -0.353 18.674 19.000 0.045 0.000 0.819 407 A HN 0.287 nan 8.150 nan 0.000 0.448 408 K N -0.368 120.056 120.400 0.039 0.000 2.116 408 K HA 0.151 4.523 4.320 0.085 0.000 0.203 408 K C 1.742 178.357 176.600 0.024 0.000 1.052 408 K CA 0.932 57.236 56.287 0.028 0.000 0.952 408 K CB -0.390 32.128 32.500 0.030 0.000 0.729 408 K HN 0.497 nan 8.250 nan 0.000 0.446 409 L N 0.818 122.078 121.223 0.062 0.000 2.056 409 L HA -0.148 4.243 4.340 0.085 0.000 0.207 409 L C 1.732 178.684 176.870 0.136 0.000 1.078 409 L CA 0.947 55.873 54.840 0.144 0.000 0.749 409 L CB -0.480 41.667 42.059 0.148 0.000 0.901 409 L HN 0.180 nan 8.230 nan 0.000 0.433 410 N N -0.062 118.685 118.700 0.077 0.000 2.120 410 N HA -0.225 4.566 4.740 0.085 0.000 0.188 410 N C 1.890 177.415 175.510 0.025 0.000 1.024 410 N CA 1.154 54.242 53.050 0.062 0.000 0.852 410 N CB -0.268 38.245 38.487 0.043 0.000 1.003 410 N HN 0.306 nan 8.380 nan 0.000 0.424 411 Q N 1.025 120.826 119.800 0.002 0.000 2.096 411 Q HA -0.003 4.388 4.340 0.085 0.000 0.204 411 Q C 1.932 177.868 176.000 -0.106 0.000 0.982 411 Q CA 1.237 57.022 55.803 -0.031 0.000 0.850 411 Q CB -0.400 28.329 28.738 -0.016 0.000 0.901 411 Q HN 0.374 nan 8.270 nan 0.000 0.422 412 L N -0.363 120.752 121.223 -0.180 0.000 2.191 412 L HA -0.146 4.245 4.340 0.085 0.000 0.212 412 L C 2.223 178.863 176.870 -0.383 0.000 1.103 412 L CA 0.697 55.273 54.840 -0.440 0.000 0.769 412 L CB -0.323 41.196 42.059 -0.899 0.000 0.908 412 L HN 0.294 nan 8.230 nan 0.000 0.438 413 L N -0.886 120.286 121.223 -0.085 0.000 2.056 413 L HA -0.173 4.218 4.340 0.085 0.000 0.207 413 L C 2.806 179.664 176.870 -0.020 0.000 1.078 413 L CA 1.174 56.048 54.840 0.056 0.000 0.749 413 L CB -0.397 41.737 42.059 0.124 0.000 0.901 413 L HN 0.192 nan 8.230 nan 0.000 0.433 414 R N 0.028 120.505 120.500 -0.038 0.000 2.081 414 R HA -0.131 4.260 4.340 0.085 0.000 0.235 414 R C 2.259 178.515 176.300 -0.074 0.000 1.131 414 R CA 1.346 57.426 56.100 -0.034 0.000 0.960 414 R CB -0.375 29.917 30.300 -0.014 0.000 0.856 414 R HN 0.327 nan 8.270 nan 0.000 0.436 415 I N 0.637 121.117 120.570 -0.149 0.000 2.179 415 I HA -0.271 3.950 4.170 0.085 0.000 0.242 415 I C 2.659 178.620 176.117 -0.260 0.000 1.088 415 I CA 1.360 62.502 61.300 -0.263 0.000 1.357 415 I CB -0.375 37.356 38.000 -0.448 0.000 1.051 415 I HN 0.277 nan 8.210 nan 0.000 0.409 416 E N 1.306 121.376 120.200 -0.216 0.000 2.097 416 E HA -0.334 4.068 4.350 0.085 0.000 0.196 416 E C 2.090 178.647 176.600 -0.072 0.000 1.000 416 E CA 1.880 58.202 56.400 -0.130 0.000 0.804 416 E CB -0.089 29.587 29.700 -0.040 0.000 0.740 416 E HN 0.507 nan 8.360 nan 0.000 0.454 417 E N 0.382 120.552 120.200 -0.050 0.000 2.077 417 E HA -0.261 4.140 4.350 0.085 0.000 0.193 417 E C 2.096 178.680 176.600 -0.026 0.000 0.989 417 E CA 1.371 57.758 56.400 -0.023 0.000 0.800 417 E CB -0.084 29.610 29.700 -0.010 0.000 0.746 417 E HN 0.358 nan 8.360 nan 0.000 0.452 418 E N 0.243 120.418 120.200 -0.042 0.000 2.051 418 E HA -0.188 4.213 4.350 0.085 0.000 0.192 418 E C 2.222 178.806 176.600 -0.026 0.000 0.991 418 E CA 1.070 57.459 56.400 -0.019 0.000 0.799 418 E CB -0.053 29.646 29.700 -0.000 0.000 0.748 418 E HN 0.344 nan 8.360 nan 0.000 0.449 419 L N -0.021 121.151 121.223 -0.085 0.000 2.201 419 L HA -0.055 4.336 4.340 0.085 0.000 0.212 419 L C 1.801 178.666 176.870 -0.008 0.000 1.105 419 L CA 0.611 55.404 54.840 -0.079 0.000 0.775 419 L CB -0.961 40.983 42.059 -0.193 0.000 0.913 419 L HN 0.442 nan 8.230 nan 0.000 0.440 420 G N 0.658 109.455 108.800 -0.006 0.000 2.651 420 G HA2 -0.409 3.602 3.960 0.085 0.000 0.315 420 G HA3 -0.409 3.602 3.960 0.085 0.000 0.315 420 G C 0.497 175.417 174.900 0.032 0.000 1.258 420 G CA 0.550 45.659 45.100 0.015 0.000 1.002 420 G HN 0.303 nan 8.290 nan 0.000 0.551 421 D N 1.271 121.695 120.400 0.040 0.000 2.378 421 D HA -0.015 4.677 4.640 0.085 0.000 0.227 421 D C 1.734 178.074 176.300 0.067 0.000 1.012 421 D CA 0.564 54.593 54.000 0.049 0.000 0.905 421 D CB -0.298 40.528 40.800 0.042 0.000 0.895 421 D HN 0.458 nan 8.370 nan 0.000 0.532 422 N N -0.182 118.568 118.700 0.084 0.000 2.313 422 N HA 0.164 4.956 4.740 0.085 0.000 0.207 422 N C -0.499 175.117 175.510 0.177 0.000 1.141 422 N CA -0.203 52.929 53.050 0.136 0.000 0.830 422 N CB 0.466 39.067 38.487 0.190 0.000 1.008 422 N HN -0.030 nan 8.380 nan 0.000 0.481 423 A N 0.253 123.144 122.820 0.119 0.000 2.539 423 A HA 0.583 4.954 4.320 0.085 0.000 0.296 423 A C -0.791 176.862 177.584 0.114 0.000 1.073 423 A CA -0.606 51.507 52.037 0.128 0.000 0.700 423 A CB 1.559 20.603 19.000 0.074 0.000 1.296 423 A HN 0.010 nan 8.150 nan 0.000 0.405 424 V N -1.145 118.846 119.914 0.127 0.000 2.914 424 V HA 0.874 5.046 4.120 0.085 0.000 0.314 424 V C -0.679 175.537 176.094 0.204 0.000 1.084 424 V CA -0.886 61.501 62.300 0.144 0.000 0.963 424 V CB 1.546 33.431 31.823 0.104 0.000 1.025 424 V HN 1.189 nan 8.190 nan 0.000 0.432 425 F N 3.564 123.560 119.950 0.077 0.000 2.394 425 F HA 0.755 5.337 4.527 0.092 0.000 0.340 425 F C 1.265 177.127 175.800 0.104 0.000 1.105 425 F CA -0.013 58.047 58.000 0.101 0.000 1.124 425 F CB 1.815 40.875 39.000 0.099 0.000 1.145 425 F HN 0.878 nan 8.300 nan 0.000 0.505 426 A N 4.866 127.354 122.820 -0.553 0.000 1.940 426 A HA 0.205 4.577 4.320 0.085 0.000 0.219 426 A C 1.916 179.301 177.584 -0.331 0.000 1.176 426 A CA 1.485 53.311 52.037 -0.353 0.000 0.631 426 A CB -1.633 17.261 19.000 -0.177 0.000 0.814 426 A HN 1.758 nan 8.150 nan 0.000 0.446 427 G N -0.658 107.702 108.800 -0.734 0.000 2.634 427 G HA2 -0.360 3.651 3.960 0.085 0.000 0.309 427 G HA3 -0.360 3.651 3.960 0.085 0.000 0.309 427 G C 0.599 175.539 174.900 0.067 0.000 1.265 427 G CA 0.447 45.452 45.100 -0.159 0.000 0.998 427 G HN 0.405 nan 8.290 nan 0.000 0.551 428 E N 1.625 121.906 120.200 0.135 0.000 2.478 428 E HA -0.035 4.367 4.350 0.085 0.000 0.198 428 E C 1.236 177.921 176.600 0.141 0.000 1.046 428 E CA 0.569 57.091 56.400 0.204 0.000 0.870 428 E CB -0.145 29.631 29.700 0.128 0.000 0.818 428 E HN 0.426 nan 8.360 nan 0.000 0.527 429 N N 0.900 119.644 118.700 0.074 0.000 2.376 429 N HA 0.026 4.817 4.740 0.085 0.000 0.249 429 N C 0.987 176.474 175.510 -0.038 0.000 1.140 429 N CA -0.128 52.910 53.050 -0.021 0.000 0.870 429 N CB -0.168 38.322 38.487 0.006 0.000 1.124 429 N HN 0.204 nan 8.380 nan 0.000 0.505 430 F N 0.113 120.068 119.950 0.008 0.000 2.216 430 F HA -0.090 4.504 4.527 0.111 0.000 0.300 430 F C 2.320 178.161 175.800 0.069 0.000 1.085 430 F CA 0.988 59.006 58.000 0.030 0.000 1.326 430 F CB -0.724 38.333 39.000 0.095 0.000 1.027 430 F HN 0.115 nan 8.300 nan 0.000 0.497 431 H N -0.183 118.324 119.070 -0.939 0.000 2.353 431 H HA -0.146 4.447 4.556 0.061 0.000 0.298 431 H C 0.583 175.692 175.328 -0.365 0.000 1.103 431 H CA 2.271 57.907 56.048 -0.687 0.000 1.293 431 H CB -0.390 28.826 29.762 -0.910 0.000 1.372 431 H HN 0.336 nan 8.280 nan 0.000 0.501 432 H N -0.809 118.162 119.070 -0.165 0.000 2.500 432 H HA 0.268 4.842 4.556 0.030 0.000 0.243 432 H C 1.616 176.886 175.328 -0.097 0.000 1.318 432 H CA 0.343 56.304 56.048 -0.145 0.000 1.077 432 H CB 0.194 29.894 29.762 -0.104 0.000 1.748 432 H HN 0.533 nan 8.280 nan 0.000 0.556 433 G N 1.086 109.909 108.800 0.040 0.000 2.442 433 G HA2 -0.295 3.717 3.960 0.085 0.000 0.219 433 G HA3 -0.295 3.717 3.960 0.085 0.000 0.219 433 G C 1.533 176.388 174.900 -0.075 0.000 1.141 433 G CA 0.955 46.059 45.100 0.007 0.000 0.763 433 G HN 0.524 nan 8.290 nan 0.000 0.554 434 D N 0.787 121.075 120.400 -0.186 0.000 2.221 434 D HA -0.128 4.563 4.640 0.085 0.000 0.204 434 D C 1.795 177.917 176.300 -0.297 0.000 0.982 434 D CA 1.042 54.787 54.000 -0.424 0.000 0.857 434 D CB -0.255 39.828 40.800 -1.196 0.000 0.934 434 D HN 0.279 nan 8.370 nan 0.000 0.475 435 K N -0.705 119.581 120.400 -0.189 0.000 2.374 435 K HA 0.194 4.565 4.320 0.085 0.000 0.196 435 K C 0.334 176.883 176.600 -0.086 0.000 1.023 435 K CA -0.490 55.711 56.287 -0.143 0.000 1.103 435 K CB 0.278 32.691 32.500 -0.146 0.000 0.848 435 K HN 0.002 nan 8.250 nan 0.000 0.528 436 L N 0.000 121.183 121.223 -0.067 0.000 2.949 436 L HA 0.000 4.391 4.340 0.085 0.000 0.249 436 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 436 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 436 L HN 0.000 nan 8.230 nan 0.000 0.502