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 1m34_1_P DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIM 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 0.000 177.492 177.584 -0.153 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 M N -0.498 118.977 119.600 -0.209 0.000 4.010 2 M HA -0.090 4.390 4.480 -0.000 0.000 0.157 2 M C -1.111 175.025 176.300 -0.273 0.000 1.526 2 M CA 1.023 56.195 55.300 -0.214 0.000 1.085 2 M CB -1.371 31.159 32.600 -0.117 0.000 1.343 2 M HN 0.683 nan 8.290 nan 0.000 0.235 3 R N 3.892 124.126 120.500 -0.443 0.000 2.437 3 R HA 0.607 4.947 4.340 -0.000 0.000 0.310 3 R C -0.622 175.503 176.300 -0.291 0.000 0.955 3 R CA -0.797 55.070 56.100 -0.389 0.000 0.851 3 R CB 1.617 31.585 30.300 -0.552 0.000 1.161 3 R HN 0.703 nan 8.270 nan 0.000 0.446 4 Q N 2.306 121.998 119.800 -0.180 0.000 2.271 4 Q HA 0.425 4.765 4.340 -0.000 0.000 0.258 4 Q C -0.776 175.172 176.000 -0.087 0.000 0.936 4 Q CA -0.566 55.162 55.803 -0.125 0.000 0.909 4 Q CB 2.050 30.773 28.738 -0.026 0.000 1.253 4 Q HN 0.574 nan 8.270 nan 0.000 0.440 5 C N 1.308 120.516 119.300 -0.153 0.000 2.707 5 C HA 0.926 5.385 4.460 -0.000 0.000 0.313 5 C C -0.305 174.785 174.990 0.166 0.000 1.209 5 C CA -0.744 58.240 59.018 -0.056 0.000 1.635 5 C CB 1.491 29.121 27.740 -0.183 0.000 2.206 5 C HN 0.884 nan 8.230 nan 0.000 0.485 6 A N 2.323 125.277 122.820 0.224 0.000 2.356 6 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 6 A C -0.985 176.757 177.584 0.264 0.000 1.075 6 A CA -0.280 51.916 52.037 0.265 0.000 0.746 6 A CB 0.507 19.659 19.000 0.254 0.000 1.221 6 A HN 0.705 nan 8.150 nan 0.000 0.443 7 I N 2.555 123.214 120.570 0.148 0.000 2.321 7 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 7 I C -0.753 175.313 176.117 -0.085 0.000 0.998 7 I CA -0.256 61.132 61.300 0.148 0.000 1.227 7 I CB 0.092 38.185 38.000 0.155 0.000 1.368 7 I HN 0.626 nan 8.210 nan 0.000 0.466 8 Y N 3.064 123.429 120.300 0.108 0.000 2.633 8 Y HA 0.840 5.390 4.550 -0.000 0.000 0.339 8 Y C 0.720 176.654 175.900 0.056 0.000 1.045 8 Y CA -0.578 57.560 58.100 0.063 0.000 1.098 8 Y CB 2.461 40.945 38.460 0.040 0.000 1.296 8 Y HN 0.737 nan 8.280 nan 0.000 0.494 9 G N 1.012 109.941 108.800 0.216 0.000 2.350 9 G HA2 0.264 4.224 3.960 -0.000 0.000 0.304 9 G HA3 0.264 4.224 3.960 -0.000 0.000 0.304 9 G C -1.841 173.109 174.900 0.083 0.000 1.421 9 G CA -1.434 43.742 45.100 0.126 0.000 0.934 9 G HN 0.548 nan 8.290 nan 0.000 0.632 10 K N 0.251 120.691 120.400 0.066 0.000 2.586 10 K HA 0.422 4.742 4.320 -0.000 0.000 0.280 10 K C 1.136 177.755 176.600 0.031 0.000 0.972 10 K CA 0.962 57.280 56.287 0.052 0.000 1.040 10 K CB 0.013 32.543 32.500 0.050 0.000 0.870 10 K HN 1.461 nan 8.250 nan 0.000 0.497 11 G N 2.112 110.925 108.800 0.021 0.000 2.353 11 G HA2 0.343 4.303 3.960 -0.000 0.000 0.239 11 G HA3 0.343 4.303 3.960 -0.000 0.000 0.239 11 G C 0.846 175.744 174.900 -0.002 0.000 1.295 11 G CA -0.085 45.015 45.100 -0.000 0.000 0.884 11 G HN 1.334 nan 8.290 nan 0.000 0.537 12 G N 1.517 110.310 108.800 -0.012 0.000 2.212 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 12 G C 1.168 176.063 174.900 -0.008 0.000 1.002 12 G CA 0.696 45.788 45.100 -0.012 0.000 0.729 12 G HN 0.944 nan 8.290 nan 0.000 0.517 13 I N 0.377 120.946 120.570 -0.002 0.000 3.176 13 I HA 0.360 4.530 4.170 -0.000 0.000 0.275 13 I C 2.007 178.120 176.117 -0.007 0.000 1.298 13 I CA 1.643 62.943 61.300 -0.001 0.000 1.445 13 I CB -0.108 37.898 38.000 0.011 0.000 1.075 13 I HN 1.236 nan 8.210 nan 0.000 0.482 14 G N 0.476 109.270 108.800 -0.010 0.000 2.135 14 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.183 14 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.183 14 G C 1.173 176.063 174.900 -0.016 0.000 1.004 14 G CA 0.348 45.440 45.100 -0.014 0.000 0.677 14 G HN 0.509 nan 8.290 nan 0.000 0.512 15 K N -0.099 120.294 120.400 -0.011 0.000 2.148 15 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 15 K C 2.145 178.725 176.600 -0.034 0.000 1.050 15 K CA 1.687 57.969 56.287 -0.009 0.000 0.942 15 K CB -0.240 32.265 32.500 0.007 0.000 0.724 15 K HN 0.210 nan 8.250 nan 0.000 0.446 16 S N 1.033 116.708 115.700 -0.042 0.000 2.357 16 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 16 S C 1.946 176.493 174.600 -0.088 0.000 1.031 16 S CA 1.668 59.835 58.200 -0.056 0.000 0.982 16 S CB -0.337 62.836 63.200 -0.045 0.000 0.853 16 S HN 0.447 nan 8.310 nan 0.000 0.458 17 T N 2.113 116.616 114.554 -0.085 0.000 2.674 17 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 17 T C 2.081 176.668 174.700 -0.189 0.000 1.039 17 T CA 1.808 63.837 62.100 -0.119 0.000 1.150 17 T CB -0.813 68.008 68.868 -0.078 0.000 0.864 17 T HN 0.419 nan 8.240 nan 0.000 0.427 18 T N 1.860 116.334 114.554 -0.133 0.000 2.684 18 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 18 T C 2.273 176.826 174.700 -0.245 0.000 1.036 18 T CA 1.736 63.744 62.100 -0.153 0.000 1.148 18 T CB -0.788 68.067 68.868 -0.022 0.000 0.863 18 T HN 0.395 nan 8.240 nan 0.000 0.436 19 T N 2.114 116.552 114.554 -0.195 0.000 2.708 19 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 19 T C 2.182 176.681 174.700 -0.335 0.000 1.037 19 T CA 1.259 63.200 62.100 -0.264 0.000 1.146 19 T CB -0.322 68.450 68.868 -0.160 0.000 0.865 19 T HN 0.467 nan 8.240 nan 0.000 0.435 20 Q N 0.535 120.180 119.800 -0.258 0.000 2.084 20 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 20 Q C 2.442 178.270 176.000 -0.287 0.000 0.978 20 Q CA 0.952 56.615 55.803 -0.234 0.000 0.844 20 Q CB -0.109 28.528 28.738 -0.169 0.000 0.898 20 Q HN 0.441 nan 8.270 nan 0.000 0.426 21 N N 0.521 118.968 118.700 -0.422 0.000 2.188 21 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 21 N C 1.794 177.024 175.510 -0.466 0.000 1.018 21 N CA 0.715 53.413 53.050 -0.587 0.000 0.858 21 N CB -0.075 37.618 38.487 -1.323 0.000 0.989 21 N HN 0.152 nan 8.380 nan 0.000 0.426 22 L N 1.348 122.306 121.223 -0.441 0.000 2.017 22 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 22 L C 2.098 178.763 176.870 -0.342 0.000 1.073 22 L CA 1.388 56.030 54.840 -0.330 0.000 0.745 22 L CB -0.811 41.023 42.059 -0.375 0.000 0.894 22 L HN -0.134 nan 8.230 nan 0.000 0.432 23 V N 0.248 119.917 119.914 -0.408 0.000 2.407 23 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 23 V C 2.815 178.816 176.094 -0.155 0.000 1.055 23 V CA 1.519 63.616 62.300 -0.338 0.000 1.049 23 V CB -1.289 30.348 31.823 -0.310 0.000 0.662 23 V HN 0.632 nan 8.190 nan 0.000 0.455 24 A N -0.067 122.697 122.820 -0.093 0.000 1.898 24 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 24 A C 2.429 180.046 177.584 0.055 0.000 1.181 24 A CA 1.896 53.983 52.037 0.083 0.000 0.620 24 A CB -0.701 18.370 19.000 0.118 0.000 0.819 24 A HN 0.554 nan 8.150 nan 0.000 0.442 25 A N -0.703 122.104 122.820 -0.022 0.000 1.902 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 25 A C 2.027 179.581 177.584 -0.049 0.000 1.181 25 A CA 1.665 53.694 52.037 -0.013 0.000 0.623 25 A CB -0.517 18.471 19.000 -0.021 0.000 0.818 25 A HN 0.392 nan 8.150 nan 0.000 0.443 26 L N -0.364 120.794 121.223 -0.108 0.000 2.017 26 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 26 L C 2.966 179.798 176.870 -0.063 0.000 1.073 26 L CA 1.959 56.725 54.840 -0.123 0.000 0.745 26 L CB -1.008 40.919 42.059 -0.219 0.000 0.894 26 L HN 0.395 nan 8.230 nan 0.000 0.432 27 A N -1.254 121.529 122.820 -0.061 0.000 1.972 27 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 27 A C 2.321 179.862 177.584 -0.071 0.000 1.169 27 A CA 1.707 53.702 52.037 -0.070 0.000 0.635 27 A CB -0.578 18.348 19.000 -0.124 0.000 0.810 27 A HN 0.520 nan 8.150 nan 0.000 0.446 28 E N -0.626 119.549 120.200 -0.042 0.000 2.153 28 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 28 E C 1.698 178.290 176.600 -0.014 0.000 0.988 28 E CA 1.061 57.450 56.400 -0.018 0.000 0.811 28 E CB -0.159 29.558 29.700 0.028 0.000 0.746 28 E HN 0.684 nan 8.360 nan 0.000 0.466 29 M N -0.934 118.658 119.600 -0.013 0.000 2.659 29 M HA 0.100 4.580 4.480 -0.000 0.000 0.243 29 M C 1.117 177.422 176.300 0.007 0.000 1.111 29 M CA 0.816 56.115 55.300 -0.001 0.000 1.070 29 M CB 0.770 33.369 32.600 -0.002 0.000 1.525 29 M HN 0.312 nan 8.290 nan 0.000 0.517 30 G N 0.741 109.539 108.800 -0.004 0.000 2.132 30 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 30 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 30 G C -0.104 174.812 174.900 0.027 0.000 0.989 30 G CA -0.265 44.837 45.100 0.003 0.000 0.676 30 G HN 0.315 nan 8.290 nan 0.000 0.522 31 K N 0.420 120.846 120.400 0.042 0.000 2.144 31 K HA 0.415 4.735 4.320 -0.000 0.000 0.270 31 K C 0.363 177.017 176.600 0.090 0.000 1.005 31 K CA -0.320 56.029 56.287 0.103 0.000 0.932 31 K CB 1.160 33.749 32.500 0.149 0.000 1.021 31 K HN 0.267 nan 8.250 nan 0.000 0.462 32 K N 1.857 122.329 120.400 0.121 0.000 2.264 32 K HA 0.318 4.638 4.320 -0.000 0.000 0.277 32 K C -0.468 176.222 176.600 0.150 0.000 1.067 32 K CA -0.460 55.882 56.287 0.092 0.000 0.900 32 K CB 1.070 33.607 32.500 0.062 0.000 1.124 32 K HN 0.221 nan 8.250 nan 0.000 0.469 33 V N 3.247 123.238 119.914 0.128 0.000 3.046 33 V HA 0.563 4.683 4.120 -0.000 0.000 0.316 33 V C -0.480 175.686 176.094 0.121 0.000 1.104 33 V CA -1.151 61.259 62.300 0.183 0.000 1.006 33 V CB 2.044 33.984 31.823 0.194 0.000 1.058 33 V HN 0.789 nan 8.190 nan 0.000 0.440 34 M N 3.233 122.924 119.600 0.150 0.000 2.378 34 M HA 0.673 5.153 4.480 -0.000 0.000 0.289 34 M C -2.209 174.151 176.300 0.100 0.000 1.136 34 M CA -0.464 54.888 55.300 0.086 0.000 0.917 34 M CB 2.129 34.761 32.600 0.053 0.000 1.669 34 M HN 0.770 nan 8.290 nan 0.000 0.461 35 I N 4.899 125.503 120.570 0.057 0.000 2.441 35 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 35 I C -1.600 174.524 176.117 0.011 0.000 0.994 35 I CA -0.778 60.554 61.300 0.055 0.000 1.144 35 I CB 1.713 39.735 38.000 0.036 0.000 1.314 35 I HN 0.546 nan 8.210 nan 0.000 0.445 36 V N 7.195 127.102 119.914 -0.011 0.000 2.326 36 V HA 0.467 4.587 4.120 -0.000 0.000 0.281 36 V C 0.664 176.816 176.094 0.097 0.000 1.015 36 V CA -0.561 61.755 62.300 0.027 0.000 0.823 36 V CB 1.092 32.911 31.823 -0.006 0.000 1.009 36 V HN 0.883 nan 8.190 nan 0.000 0.436 37 G N 2.779 111.628 108.800 0.082 0.000 2.380 37 G HA2 0.336 4.296 3.960 -0.000 0.000 0.262 37 G HA3 0.336 4.296 3.960 -0.000 0.000 0.262 37 G C 0.112 175.084 174.900 0.119 0.000 1.243 37 G CA -0.130 45.020 45.100 0.083 0.000 0.865 37 G HN 0.823 nan 8.290 nan 0.000 0.513 38 C N 2.957 122.336 119.300 0.132 0.000 2.814 38 C HA 0.366 4.826 4.460 -0.000 0.000 0.242 38 C C -0.125 174.997 174.990 0.220 0.000 1.704 38 C CA -0.930 58.200 59.018 0.186 0.000 1.608 38 C CB -1.194 26.671 27.740 0.208 0.000 2.939 38 C HN 0.736 nan 8.230 nan 0.000 0.512 39 D N 0.550 121.038 120.400 0.148 0.000 2.896 39 D HA 0.297 4.937 4.640 -0.000 0.000 0.241 39 D C -1.973 174.391 176.300 0.106 0.000 1.188 39 D CA -1.550 52.515 54.000 0.108 0.000 0.879 39 D CB 2.792 43.605 40.800 0.022 0.000 1.553 39 D HN -0.159 nan 8.370 nan 0.000 0.515 40 P HA -0.162 nan 4.420 nan 0.000 0.218 40 P C -0.300 177.030 177.300 0.050 0.000 1.154 40 P CA 1.384 64.540 63.100 0.094 0.000 0.872 40 P CB 0.198 31.955 31.700 0.095 0.000 0.790 41 K N 0.205 120.624 120.400 0.032 0.000 2.349 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.288 41 K C 0.257 176.868 176.600 0.018 0.000 1.058 41 K CA -0.259 56.037 56.287 0.016 0.000 0.953 41 K CB 0.565 33.066 32.500 0.003 0.000 0.997 41 K HN -0.050 nan 8.250 nan 0.000 0.477 42 A N 3.976 126.805 122.820 0.014 0.000 3.168 42 A HA 0.029 4.349 4.320 -0.000 0.000 0.260 42 A C 0.192 177.778 177.584 0.003 0.000 1.598 42 A CA -0.370 51.675 52.037 0.013 0.000 1.285 42 A CB -0.442 18.565 19.000 0.011 0.000 1.149 42 A HN 0.777 nan 8.150 nan 0.000 0.630 43 D N -0.998 119.402 120.400 -0.001 0.000 2.440 43 D HA 0.036 4.676 4.640 -0.000 0.000 0.216 43 D C 0.583 176.873 176.300 -0.017 0.000 1.150 43 D CA 0.288 54.281 54.000 -0.011 0.000 0.832 43 D CB -0.169 40.622 40.800 -0.014 0.000 0.992 43 D HN 0.212 nan 8.370 nan 0.000 0.502 44 S N -0.217 115.476 115.700 -0.011 0.000 2.603 44 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 44 S C 1.369 175.953 174.600 -0.026 0.000 0.967 44 S CA 0.835 59.024 58.200 -0.017 0.000 0.920 44 S CB 0.061 63.261 63.200 0.000 0.000 0.773 44 S HN 0.585 nan 8.310 nan 0.000 0.529 45 T N -1.812 112.728 114.554 -0.024 0.000 3.332 45 T HA 0.316 4.666 4.350 -0.000 0.000 0.304 45 T C 1.007 175.686 174.700 -0.036 0.000 0.971 45 T CA -0.543 61.538 62.100 -0.032 0.000 0.954 45 T CB 0.094 68.949 68.868 -0.022 0.000 1.175 45 T HN 0.163 nan 8.240 nan 0.000 0.519 46 R N 1.072 121.554 120.500 -0.029 0.000 2.092 46 R HA 0.186 4.526 4.340 -0.000 0.000 0.231 46 R C 1.729 178.022 176.300 -0.011 0.000 1.119 46 R CA 1.116 57.205 56.100 -0.018 0.000 0.970 46 R CB -0.438 29.852 30.300 -0.016 0.000 0.864 46 R HN 0.445 nan 8.270 nan 0.000 0.440 47 L N 0.540 121.745 121.223 -0.030 0.000 2.465 47 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 47 L C 1.654 178.504 176.870 -0.033 0.000 1.145 47 L CA 0.209 55.036 54.840 -0.021 0.000 0.834 47 L CB -0.045 41.971 42.059 -0.071 0.000 0.944 47 L HN 0.258 nan 8.230 nan 0.000 0.451 48 I N -0.861 119.660 120.570 -0.081 0.000 3.339 48 I HA -0.025 4.145 4.170 -0.000 0.000 0.285 48 I C 1.947 177.891 176.117 -0.288 0.000 1.201 48 I CA 0.984 62.210 61.300 -0.123 0.000 1.434 48 I CB -0.138 37.826 38.000 -0.059 0.000 1.152 48 I HN 0.198 nan 8.210 nan 0.000 0.443 49 L N -0.464 120.639 121.223 -0.201 0.000 2.592 49 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 49 L C 0.376 177.167 176.870 -0.131 0.000 1.127 49 L CA 0.201 54.929 54.840 -0.187 0.000 0.884 49 L CB -0.510 41.506 42.059 -0.072 0.000 1.065 49 L HN 0.356 nan 8.230 nan 0.000 0.457 50 H N -0.951 118.116 119.070 -0.005 0.000 2.861 50 H HA -0.179 4.377 4.556 -0.000 0.000 0.289 50 H C 0.315 175.634 175.328 -0.014 0.000 1.176 50 H CA 0.361 56.400 56.048 -0.015 0.000 1.146 50 H CB -1.113 28.648 29.762 -0.003 0.000 1.330 50 H HN 0.364 nan 8.280 nan 0.000 0.379 51 S N -0.530 115.213 115.700 0.073 0.000 2.614 51 S HA 0.231 4.701 4.470 -0.000 0.000 0.280 51 S C -1.469 173.138 174.600 0.012 0.000 1.111 51 S CA -1.170 57.053 58.200 0.037 0.000 0.847 51 S CB 1.408 64.630 63.200 0.038 0.000 1.079 51 S HN 0.203 nan 8.310 nan 0.000 0.452 52 K N 2.443 122.847 120.400 0.006 0.000 2.378 52 K HA 0.423 4.743 4.320 -0.000 0.000 0.288 52 K C 0.435 177.035 176.600 -0.000 0.000 1.057 52 K CA 0.071 56.358 56.287 -0.000 0.000 0.971 52 K CB 0.473 32.972 32.500 -0.002 0.000 0.975 52 K HN 0.775 nan 8.250 nan 0.000 0.475 53 A N 3.807 126.626 122.820 -0.003 0.000 2.540 53 A HA -0.002 4.318 4.320 -0.000 0.000 0.239 53 A C 0.816 178.399 177.584 -0.003 0.000 1.061 53 A CA 0.276 52.311 52.037 -0.003 0.000 0.758 53 A CB 0.302 19.299 19.000 -0.004 0.000 0.991 53 A HN 0.702 nan 8.150 nan 0.000 0.502 54 Q N 0.980 120.778 119.800 -0.003 0.000 2.316 54 Q HA 0.052 4.392 4.340 -0.000 0.000 0.235 54 Q C -0.322 175.672 176.000 -0.010 0.000 0.863 54 Q CA 0.396 56.196 55.803 -0.005 0.000 0.939 54 Q CB 0.113 28.848 28.738 -0.004 0.000 1.108 54 Q HN 0.831 nan 8.270 nan 0.000 0.522 55 N N 2.071 120.765 118.700 -0.010 0.000 3.124 55 N HA 0.041 4.781 4.740 -0.000 0.000 0.284 55 N C -0.638 174.859 175.510 -0.021 0.000 1.209 55 N CA 0.069 53.109 53.050 -0.017 0.000 1.149 55 N CB 0.499 38.979 38.487 -0.012 0.000 1.434 55 N HN 0.090 nan 8.380 nan 0.000 0.529 56 T N -2.545 111.995 114.554 -0.024 0.000 2.910 56 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 56 T C 1.734 176.398 174.700 -0.060 0.000 1.015 56 T CA -0.710 61.374 62.100 -0.026 0.000 1.094 56 T CB 0.884 69.743 68.868 -0.015 0.000 0.968 56 T HN 0.161 nan 8.240 nan 0.000 0.521 57 I N 1.047 121.572 120.570 -0.075 0.000 2.163 57 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 57 I C 2.515 178.531 176.117 -0.169 0.000 1.085 57 I CA 1.395 62.593 61.300 -0.169 0.000 1.347 57 I CB -0.389 37.511 38.000 -0.167 0.000 1.044 57 I HN 0.591 nan 8.210 nan 0.000 0.408 58 M N 0.007 119.548 119.600 -0.099 0.000 2.175 58 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 58 M C 2.124 178.382 176.300 -0.070 0.000 1.063 58 M CA 1.725 56.977 55.300 -0.080 0.000 1.119 58 M CB -1.171 31.404 32.600 -0.043 0.000 1.377 58 M HN 0.193 nan 8.290 nan 0.000 0.415 59 E N -0.501 119.665 120.200 -0.056 0.000 2.072 59 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 59 E C 1.911 178.476 176.600 -0.058 0.000 0.982 59 E CA 0.998 57.371 56.400 -0.045 0.000 0.803 59 E CB -0.101 29.580 29.700 -0.031 0.000 0.755 59 E HN 0.201 nan 8.360 nan 0.000 0.453 60 M N 0.259 119.813 119.600 -0.077 0.000 2.117 60 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 60 M C 1.987 178.223 176.300 -0.106 0.000 1.065 60 M CA 1.495 56.742 55.300 -0.087 0.000 1.114 60 M CB -0.184 32.353 32.600 -0.106 0.000 1.361 60 M HN 0.136 nan 8.290 nan 0.000 0.408 61 A N -0.719 122.015 122.820 -0.143 0.000 1.969 61 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 61 A C 2.294 179.828 177.584 -0.084 0.000 1.169 61 A CA 1.690 53.641 52.037 -0.143 0.000 0.635 61 A CB -1.183 17.708 19.000 -0.182 0.000 0.810 61 A HN 0.553 nan 8.150 nan 0.000 0.445 62 A N 0.003 122.783 122.820 -0.068 0.000 1.898 62 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 62 A C 1.930 179.492 177.584 -0.037 0.000 1.181 62 A CA 1.603 53.613 52.037 -0.045 0.000 0.620 62 A CB -0.429 18.549 19.000 -0.036 0.000 0.819 62 A HN 0.640 nan 8.150 nan 0.000 0.442 63 E N -0.219 119.958 120.200 -0.039 0.000 2.028 63 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 63 E C 2.149 178.732 176.600 -0.029 0.000 0.984 63 E CA 0.839 57.221 56.400 -0.030 0.000 0.800 63 E CB -0.308 29.375 29.700 -0.029 0.000 0.758 63 E HN 0.549 nan 8.360 nan 0.000 0.448 64 A N 0.334 123.132 122.820 -0.037 0.000 2.259 64 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 64 A C 1.664 179.233 177.584 -0.025 0.000 1.178 64 A CA 1.486 53.505 52.037 -0.030 0.000 0.734 64 A CB -0.622 18.355 19.000 -0.039 0.000 0.774 64 A HN 0.442 nan 8.150 nan 0.000 0.481 65 G N -2.477 106.307 108.800 -0.027 0.000 4.391 65 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.210 65 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.210 65 G C 0.358 175.243 174.900 -0.025 0.000 1.547 65 G CA 0.245 45.333 45.100 -0.021 0.000 1.103 65 G HN 0.973 nan 8.290 nan 0.000 0.637 66 T N 0.091 114.630 114.554 -0.025 0.000 2.906 66 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 66 T C 1.364 176.039 174.700 -0.042 0.000 1.075 66 T CA 0.124 62.209 62.100 -0.026 0.000 1.005 66 T CB 2.223 71.087 68.868 -0.006 0.000 1.136 66 T HN 0.777 nan 8.240 nan 0.000 0.498 67 V N 0.964 120.847 119.914 -0.053 0.000 2.828 67 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 67 V C 2.251 178.362 176.094 0.027 0.000 1.101 67 V CA 1.755 63.996 62.300 -0.098 0.000 1.123 67 V CB -0.689 31.092 31.823 -0.070 0.000 0.704 67 V HN 0.928 nan 8.190 nan 0.000 0.493 68 E N 0.099 120.330 120.200 0.052 0.000 2.358 68 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 68 E C 1.181 177.826 176.600 0.075 0.000 1.010 68 E CA 0.793 57.244 56.400 0.086 0.000 0.856 68 E CB 0.106 29.837 29.700 0.053 0.000 0.795 68 E HN 0.646 nan 8.360 nan 0.000 0.504 69 D N 0.277 120.700 120.400 0.039 0.000 2.349 69 D HA 0.027 4.667 4.640 -0.000 0.000 0.214 69 D C 0.071 176.391 176.300 0.033 0.000 1.063 69 D CA -0.058 53.960 54.000 0.030 0.000 0.847 69 D CB 0.497 41.301 40.800 0.006 0.000 0.933 69 D HN 0.142 nan 8.370 nan 0.000 0.513 70 L N 1.049 122.299 121.223 0.046 0.000 2.399 70 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 70 L C -0.120 176.890 176.870 0.234 0.000 1.089 70 L CA -0.047 54.810 54.840 0.029 0.000 0.802 70 L CB 1.108 42.996 42.059 -0.285 0.000 1.180 70 L HN -0.214 nan 8.230 nan 0.000 0.454 71 E N 2.377 122.710 120.200 0.222 0.000 2.308 71 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 71 E C 0.465 177.220 176.600 0.258 0.000 0.890 71 E CA -0.611 55.931 56.400 0.236 0.000 0.754 71 E CB 2.001 31.763 29.700 0.104 0.000 1.207 71 E HN 0.593 nan 8.360 nan 0.000 0.426 72 L N 1.818 123.163 121.223 0.203 0.000 2.034 72 L HA -0.325 4.015 4.340 -0.000 0.000 0.217 72 L C 1.635 178.556 176.870 0.086 0.000 1.077 72 L CA 1.815 56.734 54.840 0.132 0.000 0.769 72 L CB -0.222 41.828 42.059 -0.016 0.000 0.890 72 L HN 0.634 nan 8.230 nan 0.000 0.435 73 E N -0.183 120.048 120.200 0.051 0.000 2.219 73 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 73 E C 1.616 178.236 176.600 0.032 0.000 0.998 73 E CA 1.416 57.834 56.400 0.030 0.000 0.818 73 E CB -0.289 29.423 29.700 0.020 0.000 0.741 73 E HN 0.578 nan 8.360 nan 0.000 0.477 74 D N -0.252 120.174 120.400 0.044 0.000 2.234 74 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 74 D C 1.810 178.121 176.300 0.018 0.000 0.962 74 D CA 1.407 55.421 54.000 0.024 0.000 0.855 74 D CB 0.321 41.131 40.800 0.016 0.000 0.951 74 D HN 0.342 nan 8.370 nan 0.000 0.500 75 V N -1.690 118.247 119.914 0.039 0.000 3.612 75 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 75 V C 0.499 176.613 176.094 0.033 0.000 1.365 75 V CA -0.375 61.943 62.300 0.029 0.000 1.044 75 V CB 0.058 31.899 31.823 0.030 0.000 0.820 75 V HN -0.083 nan 8.190 nan 0.000 0.444 76 L N 2.528 123.773 121.223 0.038 0.000 2.260 76 L HA 0.748 5.088 4.340 -0.000 0.000 0.289 76 L C -0.352 176.521 176.870 0.005 0.000 1.057 76 L CA 0.051 54.901 54.840 0.017 0.000 0.811 76 L CB 0.494 42.557 42.059 0.007 0.000 1.184 76 L HN 0.157 nan 8.230 nan 0.000 0.429 77 K N 3.532 123.931 120.400 -0.002 0.000 2.328 77 K HA 0.879 5.199 4.320 -0.000 0.000 0.246 77 K C -0.996 175.594 176.600 -0.016 0.000 0.955 77 K CA -0.354 55.928 56.287 -0.008 0.000 0.817 77 K CB 2.141 34.635 32.500 -0.010 0.000 1.208 77 K HN 0.634 nan 8.250 nan 0.000 0.432 78 A N 0.822 123.631 122.820 -0.019 0.000 2.324 78 A HA 0.826 5.146 4.320 -0.000 0.000 0.330 78 A C 0.020 177.580 177.584 -0.040 0.000 1.165 78 A CA 0.043 52.064 52.037 -0.027 0.000 0.813 78 A CB 1.124 20.110 19.000 -0.023 0.000 1.197 78 A HN 0.680 nan 8.150 nan 0.000 0.484 79 G N -0.551 108.216 108.800 -0.055 0.000 3.247 79 G HA2 0.449 4.409 3.960 -0.000 0.000 0.199 79 G HA3 0.449 4.409 3.960 -0.000 0.000 0.199 79 G C -0.661 174.205 174.900 -0.057 0.000 1.172 79 G CA -0.584 44.463 45.100 -0.088 0.000 0.844 79 G HN 0.793 nan 8.290 nan 0.000 0.619 80 Y N 1.235 121.410 120.300 -0.208 0.000 2.904 80 Y HA 0.250 4.800 4.550 -0.000 0.000 0.336 80 Y C 1.559 177.427 175.900 -0.053 0.000 1.263 80 Y CA 1.579 59.620 58.100 -0.099 0.000 1.547 80 Y CB 0.371 38.784 38.460 -0.078 0.000 1.272 80 Y HN 1.457 nan 8.280 nan 0.000 0.596 81 G N 3.035 111.356 108.800 -0.798 0.000 2.200 81 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.267 81 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.267 81 G C 1.178 175.928 174.900 -0.250 0.000 0.993 81 G CA 1.108 45.853 45.100 -0.592 0.000 0.701 81 G HN 2.231 nan 8.290 nan 0.000 0.524 82 G N -2.578 106.123 108.800 -0.166 0.000 2.179 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.260 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.260 82 G C 0.611 175.476 174.900 -0.059 0.000 0.977 82 G CA 0.555 45.602 45.100 -0.088 0.000 0.641 82 G HN 1.678 nan 8.290 nan 0.000 0.533 83 V N 1.671 121.547 119.914 -0.063 0.000 2.557 83 V HA 0.135 4.255 4.120 -0.000 0.000 0.301 83 V C 1.107 177.190 176.094 -0.018 0.000 1.026 83 V CA 0.723 63.006 62.300 -0.027 0.000 1.137 83 V CB 0.685 32.495 31.823 -0.021 0.000 0.917 83 V HN 0.389 nan 8.190 nan 0.000 0.484 84 K N 4.132 124.531 120.400 -0.003 0.000 2.249 84 K HA 0.466 4.786 4.320 -0.000 0.000 0.280 84 K C -0.702 175.896 176.600 -0.003 0.000 1.033 84 K CA -0.382 55.902 56.287 -0.005 0.000 0.946 84 K CB 0.798 33.297 32.500 -0.002 0.000 1.005 84 K HN 0.679 nan 8.250 nan 0.000 0.469 85 C N 2.794 122.089 119.300 -0.009 0.000 2.408 85 C HA 0.587 5.047 4.460 -0.000 0.000 0.321 85 C C -0.379 174.612 174.990 0.001 0.000 1.245 85 C CA -0.902 58.112 59.018 -0.006 0.000 1.523 85 C CB 0.783 28.513 27.740 -0.016 0.000 2.178 85 C HN 0.514 nan 8.230 nan 0.000 0.488 86 V N 2.478 122.398 119.914 0.009 0.000 2.789 86 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 86 V C -0.769 175.344 176.094 0.032 0.000 1.073 86 V CA -0.507 61.806 62.300 0.022 0.000 0.921 86 V CB 2.050 33.889 31.823 0.027 0.000 1.009 86 V HN 0.781 nan 8.190 nan 0.000 0.426 87 E N 1.509 121.728 120.200 0.032 0.000 2.218 87 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 87 E C 0.345 176.968 176.600 0.038 0.000 0.879 87 E CA -0.361 56.060 56.400 0.036 0.000 0.762 87 E CB 2.270 31.982 29.700 0.021 0.000 1.166 87 E HN 0.634 nan 8.360 nan 0.000 0.415 88 S N 1.770 117.506 115.700 0.060 0.000 2.351 88 S HA -0.062 4.408 4.470 -0.000 0.000 0.220 88 S C 1.058 175.675 174.600 0.028 0.000 1.035 88 S CA 1.250 59.483 58.200 0.055 0.000 1.031 88 S CB -0.268 62.981 63.200 0.082 0.000 0.928 88 S HN 0.893 nan 8.310 nan 0.000 0.433 89 G N -0.321 108.503 108.800 0.040 0.000 2.728 89 G HA2 0.359 4.319 3.960 -0.000 0.000 0.294 89 G HA3 0.359 4.319 3.960 -0.000 0.000 0.294 89 G C -0.120 174.803 174.900 0.037 0.000 1.342 89 G CA -0.593 44.524 45.100 0.028 0.000 0.866 89 G HN 1.365 nan 8.290 nan 0.000 0.534 90 G N -1.198 107.619 108.800 0.028 0.000 2.323 90 G HA2 0.808 4.768 3.960 -0.000 0.000 0.291 90 G HA3 0.808 4.768 3.960 -0.000 0.000 0.291 90 G C -3.083 171.833 174.900 0.027 0.000 1.278 90 G CA 0.595 45.716 45.100 0.034 0.000 0.860 90 G HN 1.275 nan 8.290 nan 0.000 0.504 91 P HA 0.412 nan 4.420 nan 0.000 0.278 91 P C -0.447 176.869 177.300 0.026 0.000 1.266 91 P CA -0.244 62.871 63.100 0.025 0.000 0.807 91 P CB 1.307 33.023 31.700 0.027 0.000 1.094 92 E N 0.725 120.936 120.200 0.018 0.000 2.392 92 E HA 0.213 4.563 4.350 -0.000 0.000 0.259 92 E C -1.995 174.617 176.600 0.019 0.000 1.108 92 E CA -1.516 54.893 56.400 0.016 0.000 0.916 92 E CB -0.815 28.891 29.700 0.010 0.000 0.989 92 E HN 0.370 nan 8.360 nan 0.000 0.432 93 P HA -0.063 nan 4.420 nan 0.000 0.264 93 P C 0.430 177.741 177.300 0.017 0.000 1.179 93 P CA 1.156 64.267 63.100 0.017 0.000 0.763 93 P CB 0.317 32.023 31.700 0.010 0.000 0.806 94 G N 0.118 108.931 108.800 0.021 0.000 2.159 94 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.256 94 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.256 94 G C -0.098 174.814 174.900 0.020 0.000 0.977 94 G CA 0.054 45.166 45.100 0.019 0.000 0.652 94 G HN 0.724 nan 8.290 nan 0.000 0.531 95 V N -1.370 118.558 119.914 0.024 0.000 3.216 95 V HA 0.837 4.957 4.120 -0.000 0.000 0.302 95 V C 1.011 177.121 176.094 0.026 0.000 1.286 95 V CA 1.308 63.621 62.300 0.022 0.000 1.048 95 V CB 1.621 33.453 31.823 0.016 0.000 1.081 95 V HN 2.361 nan 8.190 nan 0.000 0.442 96 G N 2.121 110.934 108.800 0.022 0.000 2.539 96 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.256 96 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.256 96 G C 0.055 174.972 174.900 0.030 0.000 1.233 96 G CA 0.297 45.410 45.100 0.022 0.000 0.936 96 G HN 2.151 nan 8.290 nan 0.000 0.571 97 C N 0.098 119.416 119.300 0.029 0.000 3.309 97 C HA 0.749 5.209 4.460 -0.000 0.000 0.335 97 C C 1.612 176.616 174.990 0.023 0.000 1.018 97 C CA 0.484 59.521 59.018 0.032 0.000 1.326 97 C CB -0.063 27.684 27.740 0.011 0.000 1.752 97 C HN 2.100 nan 8.230 nan 0.000 0.567 98 A N 2.999 125.866 122.820 0.078 0.000 1.972 98 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 98 A C 2.184 179.708 177.584 -0.100 0.000 1.169 98 A CA 2.319 54.411 52.037 0.092 0.000 0.635 98 A CB -0.738 18.424 19.000 0.270 0.000 0.810 98 A HN 1.419 nan 8.150 nan 0.000 0.446 99 G N -0.168 108.490 108.800 -0.237 0.000 2.446 99 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 99 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 99 G C 1.696 176.363 174.900 -0.388 0.000 1.168 99 G CA 1.348 46.031 45.100 -0.695 0.000 0.771 99 G HN 0.532 nan 8.290 nan 0.000 0.551 100 R N 1.031 121.420 120.500 -0.185 0.000 2.096 100 R HA 0.027 4.367 4.340 -0.000 0.000 0.235 100 R C 2.624 178.865 176.300 -0.099 0.000 1.127 100 R CA 1.808 57.840 56.100 -0.113 0.000 0.968 100 R CB -1.168 29.096 30.300 -0.059 0.000 0.861 100 R HN 0.261 nan 8.270 nan 0.000 0.440 101 G N -0.551 108.193 108.800 -0.094 0.000 2.418 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 101 G C 1.412 176.275 174.900 -0.061 0.000 1.158 101 G CA 0.984 46.049 45.100 -0.059 0.000 0.771 101 G HN 0.246 nan 8.290 nan 0.000 0.545 102 V N 1.106 120.948 119.914 -0.120 0.000 2.343 102 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 102 V C 2.777 178.838 176.094 -0.056 0.000 1.051 102 V CA 1.468 63.715 62.300 -0.088 0.000 1.036 102 V CB -0.392 31.311 31.823 -0.201 0.000 0.654 102 V HN 0.391 nan 8.190 nan 0.000 0.451 103 I N 0.079 120.591 120.570 -0.097 0.000 2.127 103 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 103 I C 2.579 178.699 176.117 0.004 0.000 1.075 103 I CA 2.073 63.343 61.300 -0.050 0.000 1.334 103 I CB -0.702 37.260 38.000 -0.063 0.000 1.040 103 I HN 0.309 nan 8.210 nan 0.000 0.405 104 T N 0.657 115.210 114.554 -0.001 0.000 2.708 104 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 104 T C 2.032 176.778 174.700 0.077 0.000 1.037 104 T CA 1.485 63.603 62.100 0.030 0.000 1.146 104 T CB -0.360 68.508 68.868 0.001 0.000 0.865 104 T HN 0.486 nan 8.240 nan 0.000 0.435 105 A N 1.497 124.353 122.820 0.060 0.000 1.902 105 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 105 A C 2.249 179.948 177.584 0.192 0.000 1.181 105 A CA 1.053 53.156 52.037 0.110 0.000 0.623 105 A CB -0.615 18.426 19.000 0.069 0.000 0.818 105 A HN 0.392 nan 8.150 nan 0.000 0.443 106 I N 0.667 121.330 120.570 0.156 0.000 2.226 106 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 106 I C 1.925 178.157 176.117 0.192 0.000 1.100 106 I CA 1.276 62.699 61.300 0.205 0.000 1.374 106 I CB -1.592 36.497 38.000 0.148 0.000 1.057 106 I HN 0.332 nan 8.210 nan 0.000 0.413 107 N N 0.898 119.684 118.700 0.144 0.000 2.120 107 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 107 N C 1.878 177.467 175.510 0.132 0.000 1.024 107 N CA 1.163 54.286 53.050 0.122 0.000 0.852 107 N CB -0.663 37.879 38.487 0.092 0.000 1.003 107 N HN 0.313 nan 8.380 nan 0.000 0.424 108 F N 1.940 121.901 119.950 0.019 0.000 2.126 108 F HA -0.092 4.435 4.527 0.000 0.000 0.299 108 F C 2.073 177.856 175.800 -0.029 0.000 1.096 108 F CA 1.114 59.112 58.000 -0.004 0.000 1.255 108 F CB -0.373 38.621 39.000 -0.010 0.000 0.997 108 F HN -0.065 nan 8.300 nan 0.000 0.479 109 L N -0.047 121.131 121.223 -0.075 0.000 2.046 109 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 109 L C 2.475 179.136 176.870 -0.348 0.000 1.077 109 L CA 1.691 56.335 54.840 -0.326 0.000 0.747 109 L CB -0.832 41.064 42.059 -0.273 0.000 0.896 109 L HN 0.160 nan 8.230 nan 0.000 0.432 110 E N 0.877 121.045 120.200 -0.054 0.000 2.051 110 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 110 E C 1.975 178.554 176.600 -0.035 0.000 0.991 110 E CA 1.581 58.039 56.400 0.096 0.000 0.799 110 E CB 0.012 29.819 29.700 0.179 0.000 0.748 110 E HN 0.443 nan 8.360 nan 0.000 0.449 111 E N -0.244 119.896 120.200 -0.100 0.000 2.208 111 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 111 E C 1.419 177.897 176.600 -0.205 0.000 0.988 111 E CA 0.822 57.152 56.400 -0.116 0.000 0.828 111 E CB 0.061 29.713 29.700 -0.081 0.000 0.763 111 E HN 0.201 nan 8.360 nan 0.000 0.478 112 E N -0.159 119.812 120.200 -0.382 0.000 2.489 112 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 112 E C 0.907 177.345 176.600 -0.270 0.000 1.057 112 E CA 0.429 56.583 56.400 -0.410 0.000 0.866 112 E CB 0.505 29.750 29.700 -0.758 0.000 0.916 112 E HN 0.321 nan 8.360 nan 0.000 0.500 113 G N 1.611 110.286 108.800 -0.209 0.000 2.305 113 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 113 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 113 G C 1.136 175.934 174.900 -0.170 0.000 1.036 113 G CA 0.649 45.672 45.100 -0.128 0.000 0.887 113 G HN 0.424 nan 8.290 nan 0.000 0.505 114 A N -0.422 122.208 122.820 -0.318 0.000 1.877 114 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 114 A C 1.303 178.742 177.584 -0.243 0.000 1.186 114 A CA 1.439 53.280 52.037 -0.327 0.000 0.620 114 A CB -0.357 18.361 19.000 -0.468 0.000 0.822 114 A HN 0.850 nan 8.150 nan 0.000 0.443 115 Y N 2.212 122.488 120.300 -0.040 0.000 2.547 115 Y HA 0.170 4.720 4.550 0.000 0.000 0.338 115 Y C 0.918 176.798 175.900 -0.034 0.000 1.239 115 Y CA -0.130 57.950 58.100 -0.032 0.000 1.897 115 Y CB -1.189 37.261 38.460 -0.016 0.000 1.808 115 Y HN 0.555 nan 8.280 nan 0.000 0.428 116 E N 0.874 121.108 120.200 0.056 0.000 2.416 116 E HA -0.109 4.241 4.350 -0.000 0.000 0.254 116 E C 0.554 177.173 176.600 0.031 0.000 1.241 116 E CA -0.288 56.126 56.400 0.023 0.000 0.969 116 E CB 0.723 30.422 29.700 -0.001 0.000 0.999 116 E HN 0.468 nan 8.360 nan 0.000 0.481 117 D N 0.155 120.562 120.400 0.012 0.000 2.149 117 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 117 D C 0.932 177.232 176.300 0.000 0.000 0.972 117 D CA 1.259 55.262 54.000 0.005 0.000 0.835 117 D CB -0.043 40.757 40.800 -0.001 0.000 0.966 117 D HN 0.578 nan 8.370 nan 0.000 0.476 118 D N -0.267 120.135 120.400 0.003 0.000 2.388 118 D HA -0.027 4.613 4.640 -0.000 0.000 0.221 118 D C 0.479 176.786 176.300 0.012 0.000 1.133 118 D CA -0.240 53.762 54.000 0.003 0.000 0.831 118 D CB -0.296 40.506 40.800 0.004 0.000 0.962 118 D HN 0.203 nan 8.370 nan 0.000 0.502 119 L N 0.660 121.893 121.223 0.017 0.000 2.417 119 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 119 L C 1.164 178.040 176.870 0.010 0.000 1.158 119 L CA -0.297 54.564 54.840 0.035 0.000 0.819 119 L CB 1.013 43.102 42.059 0.050 0.000 1.112 119 L HN -0.151 nan 8.230 nan 0.000 0.458 120 D N 1.116 121.551 120.400 0.059 0.000 2.379 120 D HA 0.152 4.792 4.640 -0.000 0.000 0.218 120 D C -0.285 175.857 176.300 -0.264 0.000 1.006 120 D CA 1.059 55.043 54.000 -0.026 0.000 0.893 120 D CB 0.669 41.582 40.800 0.189 0.000 1.019 120 D HN 0.145 nan 8.370 nan 0.000 0.503 121 F N -0.176 119.795 119.950 0.035 0.000 2.613 121 F HA 0.421 4.948 4.527 -0.000 0.000 0.310 121 F C -0.559 175.230 175.800 -0.019 0.000 1.085 121 F CA -1.014 56.981 58.000 -0.007 0.000 0.945 121 F CB 2.337 41.427 39.000 0.151 0.000 1.298 121 F HN -0.458 nan 8.300 nan 0.000 0.455 122 V N 2.618 122.528 119.914 -0.007 0.000 2.612 122 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 122 V C -1.349 174.569 176.094 -0.295 0.000 1.059 122 V CA -0.846 61.407 62.300 -0.078 0.000 0.886 122 V CB 1.793 33.527 31.823 -0.148 0.000 1.007 122 V HN 0.502 nan 8.190 nan 0.000 0.426 123 F N 4.053 123.950 119.950 -0.090 0.000 2.426 123 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 123 F C -0.337 175.381 175.800 -0.137 0.000 1.124 123 F CA -0.678 57.297 58.000 -0.042 0.000 1.008 123 F CB 1.492 40.503 39.000 0.018 0.000 1.139 123 F HN 0.385 nan 8.300 nan 0.000 0.452 124 Y N 1.690 122.092 120.300 0.170 0.000 2.454 124 Y HA 0.220 4.769 4.550 -0.000 0.000 0.345 124 Y C 0.064 175.993 175.900 0.047 0.000 0.970 124 Y CA -0.919 57.237 58.100 0.093 0.000 1.204 124 Y CB 0.588 39.071 38.460 0.038 0.000 1.122 124 Y HN 0.415 nan 8.280 nan 0.000 0.514 125 D N 3.694 124.185 120.400 0.152 0.000 2.411 125 D HA 0.290 4.930 4.640 -0.000 0.000 0.225 125 D C -0.783 175.516 176.300 -0.001 0.000 1.156 125 D CA -0.087 53.946 54.000 0.054 0.000 0.874 125 D CB 0.542 41.364 40.800 0.038 0.000 1.034 125 D HN 0.194 nan 8.370 nan 0.000 0.502 126 V N 4.406 124.240 119.914 -0.133 0.000 2.743 126 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 126 V C 1.008 177.004 176.094 -0.163 0.000 1.057 126 V CA -1.014 61.176 62.300 -0.182 0.000 1.006 126 V CB 1.263 32.770 31.823 -0.526 0.000 1.024 126 V HN 0.529 nan 8.190 nan 0.000 0.473 127 L N 2.017 123.147 121.223 -0.155 0.000 2.474 127 L HA 0.481 4.821 4.340 -0.000 0.000 0.259 127 L C 1.420 178.199 176.870 -0.152 0.000 1.232 127 L CA 0.316 55.048 54.840 -0.180 0.000 0.821 127 L CB 0.001 41.879 42.059 -0.302 0.000 1.108 127 L HN 0.669 nan 8.230 nan 0.000 0.495 128 G N -0.482 108.254 108.800 -0.106 0.000 2.421 128 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 128 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 128 G C 0.308 175.190 174.900 -0.029 0.000 1.143 128 G CA 0.252 45.328 45.100 -0.041 0.000 0.784 128 G HN 0.779 nan 8.290 nan 0.000 0.541 129 D N 1.284 121.624 120.400 -0.099 0.000 2.485 129 D HA 0.248 4.888 4.640 -0.000 0.000 0.229 129 D C 0.541 176.768 176.300 -0.122 0.000 1.101 129 D CA -0.292 53.664 54.000 -0.074 0.000 0.906 129 D CB 1.565 42.323 40.800 -0.071 0.000 1.019 129 D HN 0.099 nan 8.370 nan 0.000 0.516 130 V N 0.895 120.809 119.914 0.001 0.000 2.054 130 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 130 V C 1.497 177.671 176.094 0.134 0.000 1.480 130 V CA -0.412 61.945 62.300 0.095 0.000 1.440 130 V CB -0.746 31.194 31.823 0.195 0.000 1.489 130 V HN 0.298 nan 8.190 nan 0.000 0.502 131 V N 0.339 120.327 119.914 0.124 0.000 3.510 131 V HA 0.181 4.301 4.120 -0.000 0.000 0.270 131 V C 0.884 177.096 176.094 0.198 0.000 1.201 131 V CA 0.352 62.738 62.300 0.143 0.000 1.166 131 V CB -1.904 29.983 31.823 0.108 0.000 0.825 131 V HN 1.095 nan 8.190 nan 0.000 0.484 132 C N -3.685 115.781 119.300 0.277 0.000 3.275 132 C HA 0.774 5.234 4.460 -0.000 0.000 0.340 132 C C 1.715 176.806 174.990 0.169 0.000 1.366 132 C CA -0.195 58.940 59.018 0.195 0.000 1.227 132 C CB 1.060 28.895 27.740 0.158 0.000 1.512 132 C HN 0.442 nan 8.230 nan 0.000 0.461 133 G N 0.801 109.665 108.800 0.107 0.000 2.475 133 G HA2 0.132 4.092 3.960 -0.000 0.000 0.220 133 G HA3 0.132 4.092 3.960 -0.000 0.000 0.220 133 G C 1.464 176.370 174.900 0.009 0.000 1.125 133 G CA 1.593 46.752 45.100 0.099 0.000 0.755 133 G HN 1.747 nan 8.290 nan 0.000 0.565 134 G N 0.586 109.334 108.800 -0.087 0.000 2.469 134 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 134 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 134 G C 1.381 176.084 174.900 -0.328 0.000 1.150 134 G CA 0.740 45.678 45.100 -0.269 0.000 0.763 134 G HN 0.385 nan 8.290 nan 0.000 0.561 135 F N 1.063 121.033 119.950 0.032 0.000 2.811 135 F HA 0.400 4.927 4.527 -0.000 0.000 0.301 135 F C 2.342 178.176 175.800 0.058 0.000 1.151 135 F CA 0.195 58.222 58.000 0.045 0.000 1.412 135 F CB 0.266 39.310 39.000 0.074 0.000 1.113 135 F HN 0.224 nan 8.300 nan 0.000 0.579 136 A N -0.849 122.016 122.820 0.076 0.000 2.423 136 A HA 0.172 4.492 4.320 -0.000 0.000 0.246 136 A C 1.865 179.301 177.584 -0.247 0.000 1.278 136 A CA -0.063 51.894 52.037 -0.132 0.000 0.903 136 A CB -0.459 18.322 19.000 -0.365 0.000 0.997 136 A HN 0.232 nan 8.150 nan 0.000 0.510 137 M N 0.971 120.493 119.600 -0.131 0.000 2.149 137 M HA -0.020 4.460 4.480 -0.000 0.000 0.261 137 M C -1.204 174.956 176.300 -0.234 0.000 1.064 137 M CA 1.722 56.933 55.300 -0.148 0.000 1.102 137 M CB -0.902 31.637 32.600 -0.103 0.000 1.369 137 M HN 0.104 nan 8.290 nan 0.000 0.408 138 P HA -0.062 nan 4.420 nan 0.000 0.218 138 P C 0.930 177.971 177.300 -0.432 0.000 1.148 138 P CA 1.349 64.092 63.100 -0.595 0.000 0.822 138 P CB -0.475 30.925 31.700 -0.500 0.000 0.784 139 I N -5.127 115.268 120.570 -0.292 0.000 3.856 139 I HA 0.302 4.472 4.170 -0.000 0.000 0.333 139 I C 0.473 176.453 176.117 -0.229 0.000 1.525 139 I CA -0.596 60.552 61.300 -0.253 0.000 1.173 139 I CB 0.018 37.859 38.000 -0.266 0.000 1.175 139 I HN -0.305 nan 8.210 nan 0.000 0.424 140 R N 1.414 121.802 120.500 -0.186 0.000 2.541 140 R HA 0.334 4.674 4.340 -0.000 0.000 0.263 140 R C -0.025 176.255 176.300 -0.034 0.000 1.112 140 R CA -0.705 55.367 56.100 -0.047 0.000 1.170 140 R CB 0.715 30.995 30.300 -0.033 0.000 1.167 140 R HN 0.327 nan 8.270 nan 0.000 0.582 141 E N 1.599 121.803 120.200 0.006 0.000 2.480 141 E HA -0.136 4.214 4.350 -0.000 0.000 0.258 141 E C -0.452 176.126 176.600 -0.037 0.000 0.984 141 E CA 0.464 56.856 56.400 -0.012 0.000 0.930 141 E CB 0.143 29.843 29.700 0.000 0.000 0.936 141 E HN 0.424 nan 8.360 nan 0.000 0.466 142 N N 2.471 121.140 118.700 -0.053 0.000 2.926 142 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 142 N C -0.648 174.796 175.510 -0.110 0.000 1.100 142 N CA 0.767 53.776 53.050 -0.068 0.000 0.777 142 N CB -0.512 37.946 38.487 -0.048 0.000 1.112 142 N HN 0.405 nan 8.380 nan 0.000 0.552 143 K N 0.363 120.686 120.400 -0.128 0.000 3.690 143 K HA 0.635 4.955 4.320 -0.000 0.000 0.291 143 K C 0.487 177.011 176.600 -0.127 0.000 0.984 143 K CA 0.179 56.357 56.287 -0.182 0.000 1.581 143 K CB -0.549 31.789 32.500 -0.271 0.000 3.336 143 K HN 0.067 nan 8.250 nan 0.000 0.998 144 A N 2.031 124.767 122.820 -0.139 0.000 2.477 144 A HA 0.088 4.408 4.320 -0.000 0.000 0.246 144 A C 0.781 178.324 177.584 -0.068 0.000 1.078 144 A CA 0.201 52.213 52.037 -0.042 0.000 0.770 144 A CB 0.240 19.229 19.000 -0.018 0.000 1.011 144 A HN 0.377 nan 8.150 nan 0.000 0.494 145 Q N 0.541 120.304 119.800 -0.063 0.000 2.349 145 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 145 Q C -0.052 175.899 176.000 -0.082 0.000 0.920 145 Q CA 1.091 56.852 55.803 -0.069 0.000 0.901 145 Q CB 0.302 28.999 28.738 -0.069 0.000 1.021 145 Q HN 0.969 nan 8.270 nan 0.000 0.519 146 E N 0.444 120.583 120.200 -0.101 0.000 2.234 146 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 146 E C -0.772 175.670 176.600 -0.262 0.000 0.877 146 E CA -0.457 55.825 56.400 -0.196 0.000 0.758 146 E CB 2.046 31.620 29.700 -0.210 0.000 1.170 146 E HN -0.068 nan 8.360 nan 0.000 0.415 147 I N 2.250 122.637 120.570 -0.305 0.000 2.525 147 I HA 0.360 4.530 4.170 -0.000 0.000 0.301 147 I C -1.062 174.825 176.117 -0.383 0.000 0.992 147 I CA -1.150 60.039 61.300 -0.185 0.000 1.162 147 I CB 1.004 38.974 38.000 -0.049 0.000 1.332 147 I HN 0.522 nan 8.210 nan 0.000 0.458 148 Y N 5.102 125.510 120.300 0.181 0.000 2.346 148 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 148 Y C -0.295 175.705 175.900 0.166 0.000 0.985 148 Y CA -0.671 57.523 58.100 0.156 0.000 1.112 148 Y CB 1.593 40.154 38.460 0.168 0.000 1.170 148 Y HN 0.289 nan 8.280 nan 0.000 0.447 149 I N 4.536 125.270 120.570 0.273 0.000 2.312 149 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 149 I C -0.473 175.741 176.117 0.162 0.000 1.008 149 I CA -0.877 60.544 61.300 0.202 0.000 1.226 149 I CB 0.918 38.996 38.000 0.130 0.000 1.371 149 I HN 0.247 nan 8.210 nan 0.000 0.468 150 V N 6.205 126.201 119.914 0.137 0.000 2.649 150 V HA 0.378 4.498 4.120 -0.000 0.000 0.292 150 V C 0.292 176.421 176.094 0.058 0.000 1.055 150 V CA -0.240 62.111 62.300 0.085 0.000 1.023 150 V CB 1.076 32.938 31.823 0.065 0.000 0.992 150 V HN 1.049 nan 8.190 nan 0.000 0.480 151 C N 2.290 121.608 119.300 0.029 0.000 3.284 151 C HA 0.962 5.422 4.460 -0.000 0.000 0.348 151 C C -0.288 174.693 174.990 -0.014 0.000 1.448 151 C CA -0.166 58.864 59.018 0.019 0.000 1.223 151 C CB 1.314 29.073 27.740 0.033 0.000 1.588 151 C HN 1.037 nan 8.230 nan 0.000 0.451 152 S N -0.859 114.839 115.700 -0.004 0.000 2.720 152 S HA 0.711 5.181 4.470 -0.000 0.000 0.287 152 S C 0.536 175.146 174.600 0.015 0.000 1.168 152 S CA 0.141 58.328 58.200 -0.021 0.000 0.832 152 S CB 0.954 64.137 63.200 -0.029 0.000 1.166 152 S HN 2.306 nan 8.310 nan 0.000 0.493 153 G N -0.271 108.547 108.800 0.030 0.000 2.776 153 G HA2 0.128 4.088 3.960 -0.000 0.000 0.209 153 G HA3 0.128 4.088 3.960 -0.000 0.000 0.209 153 G C 0.110 175.039 174.900 0.049 0.000 1.145 153 G CA -0.038 45.094 45.100 0.054 0.000 0.791 153 G HN 0.735 nan 8.290 nan 0.000 0.530 154 E N 0.321 120.544 120.200 0.038 0.000 2.384 154 E HA 0.089 4.439 4.350 -0.000 0.000 0.266 154 E C 1.325 177.956 176.600 0.050 0.000 1.012 154 E CA -0.620 55.803 56.400 0.039 0.000 0.901 154 E CB 1.022 30.739 29.700 0.028 0.000 0.967 154 E HN -0.047 nan 8.360 nan 0.000 0.435 155 M N 3.515 123.146 119.600 0.051 0.000 2.073 155 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 155 M C 1.483 177.834 176.300 0.086 0.000 1.070 155 M CA 2.095 57.434 55.300 0.064 0.000 1.103 155 M CB -0.250 32.378 32.600 0.046 0.000 1.321 155 M HN 0.645 nan 8.290 nan 0.000 0.405 156 M N -0.023 119.612 119.600 0.059 0.000 2.213 156 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 156 M C 2.317 178.690 176.300 0.122 0.000 1.062 156 M CA 1.700 57.042 55.300 0.070 0.000 1.105 156 M CB -1.851 30.762 32.600 0.021 0.000 1.385 156 M HN 0.451 nan 8.290 nan 0.000 0.417 157 A N -0.143 122.728 122.820 0.085 0.000 1.929 157 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 157 A C 2.211 179.845 177.584 0.084 0.000 1.176 157 A CA 1.222 53.304 52.037 0.075 0.000 0.628 157 A CB -0.459 18.569 19.000 0.046 0.000 0.816 157 A HN 0.469 nan 8.150 nan 0.000 0.444 158 M N -2.316 117.337 119.600 0.088 0.000 2.254 158 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 158 M C 2.149 178.498 176.300 0.081 0.000 1.066 158 M CA 1.426 56.768 55.300 0.070 0.000 1.123 158 M CB -0.351 32.287 32.600 0.063 0.000 1.388 158 M HN 0.613 nan 8.290 nan 0.000 0.425 159 Y N 1.031 121.341 120.300 0.016 0.000 2.200 159 Y HA -0.117 4.433 4.550 0.000 0.000 0.290 159 Y C 2.383 178.293 175.900 0.016 0.000 1.137 159 Y CA 1.546 59.655 58.100 0.015 0.000 1.163 159 Y CB -0.229 38.240 38.460 0.015 0.000 0.988 159 Y HN 0.141 nan 8.280 nan 0.000 0.518 160 A N 0.342 123.263 122.820 0.169 0.000 1.969 160 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 160 A C 2.334 179.919 177.584 0.002 0.000 1.169 160 A CA 1.631 53.724 52.037 0.093 0.000 0.635 160 A CB -1.314 17.757 19.000 0.119 0.000 0.810 160 A HN 0.584 nan 8.150 nan 0.000 0.445 161 A N -0.168 122.655 122.820 0.005 0.000 1.968 161 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 161 A C 2.005 179.558 177.584 -0.053 0.000 1.169 161 A CA 1.446 53.481 52.037 -0.004 0.000 0.638 161 A CB -0.624 18.387 19.000 0.018 0.000 0.812 161 A HN 0.695 nan 8.150 nan 0.000 0.446 162 N N -0.289 118.349 118.700 -0.104 0.000 2.250 162 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 162 N C 1.796 177.194 175.510 -0.187 0.000 1.017 162 N CA 1.067 54.033 53.050 -0.140 0.000 0.866 162 N CB -0.273 38.112 38.487 -0.170 0.000 0.985 162 N HN 0.659 nan 8.380 nan 0.000 0.429 163 N N 0.758 119.294 118.700 -0.275 0.000 2.120 163 N HA -0.115 4.624 4.740 -0.000 0.000 0.188 163 N C 1.946 177.383 175.510 -0.121 0.000 1.024 163 N CA 0.767 53.668 53.050 -0.249 0.000 0.852 163 N CB 0.032 38.353 38.487 -0.277 0.000 1.003 163 N HN 0.248 nan 8.380 nan 0.000 0.424 164 I N 0.398 120.914 120.570 -0.089 0.000 2.315 164 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 164 I C 2.301 178.356 176.117 -0.103 0.000 1.117 164 I CA 0.639 61.890 61.300 -0.082 0.000 1.404 164 I CB -0.182 37.786 38.000 -0.054 0.000 1.071 164 I HN 0.114 nan 8.210 nan 0.000 0.419 165 S N 0.577 116.224 115.700 -0.088 0.000 2.382 165 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 165 S C 1.944 176.502 174.600 -0.069 0.000 1.027 165 S CA 1.301 59.454 58.200 -0.077 0.000 0.991 165 S CB -0.126 63.036 63.200 -0.063 0.000 0.823 165 S HN 0.377 nan 8.310 nan 0.000 0.469 166 K N 0.522 120.878 120.400 -0.073 0.000 2.026 166 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 166 K C 2.356 178.932 176.600 -0.041 0.000 1.048 166 K CA 1.221 57.473 56.287 -0.058 0.000 0.929 166 K CB -0.571 31.890 32.500 -0.065 0.000 0.713 166 K HN 0.419 nan 8.250 nan 0.000 0.439 167 G N 1.157 109.936 108.800 -0.036 0.000 2.470 167 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 167 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 167 G C 1.433 176.367 174.900 0.058 0.000 1.121 167 G CA 0.506 45.611 45.100 0.008 0.000 0.766 167 G HN 0.163 nan 8.290 nan 0.000 0.553 168 I N 0.236 120.799 120.570 -0.011 0.000 2.500 168 I HA -0.098 4.072 4.170 -0.000 0.000 0.252 168 I C 2.664 178.808 176.117 0.045 0.000 1.142 168 I CA 0.081 61.389 61.300 0.014 0.000 1.451 168 I CB -0.074 37.875 38.000 -0.084 0.000 1.093 168 I HN 0.004 nan 8.210 nan 0.000 0.430 169 V N 2.408 122.316 119.914 -0.009 0.000 2.250 169 V HA -0.393 3.727 4.120 -0.000 0.000 0.253 169 V C 2.561 178.621 176.094 -0.056 0.000 1.065 169 V CA 2.699 64.980 62.300 -0.031 0.000 1.039 169 V CB -1.074 30.723 31.823 -0.043 0.000 0.647 169 V HN 0.589 nan 8.190 nan 0.000 0.446 170 K N -0.811 119.520 120.400 -0.116 0.000 2.209 170 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 170 K C 1.987 178.407 176.600 -0.299 0.000 1.048 170 K CA 2.258 58.402 56.287 -0.238 0.000 0.940 170 K CB -0.498 31.784 32.500 -0.364 0.000 0.729 170 K HN 0.511 nan 8.250 nan 0.000 0.451 171 Y N 0.751 121.014 120.300 -0.062 0.000 2.448 171 Y HA 0.200 4.750 4.550 -0.000 0.000 0.289 171 Y C 2.610 178.472 175.900 -0.063 0.000 1.114 171 Y CA 0.600 58.662 58.100 -0.063 0.000 1.235 171 Y CB 0.041 38.455 38.460 -0.077 0.000 1.045 171 Y HN 0.207 nan 8.280 nan 0.000 0.554 172 A N 0.071 122.930 122.820 0.066 0.000 1.935 172 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 172 A C 1.927 179.506 177.584 -0.008 0.000 1.178 172 A CA 1.296 53.343 52.037 0.016 0.000 0.640 172 A CB -0.386 18.611 19.000 -0.005 0.000 0.825 172 A HN 0.320 nan 8.150 nan 0.000 0.447 173 N N 0.606 119.290 118.700 -0.027 0.000 2.216 173 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 173 N C 1.996 177.484 175.510 -0.037 0.000 1.017 173 N CA 1.784 54.812 53.050 -0.037 0.000 0.861 173 N CB -0.263 38.194 38.487 -0.051 0.000 0.986 173 N HN 0.614 nan 8.380 nan 0.000 0.428 174 S N -1.150 114.524 115.700 -0.043 0.000 2.478 174 S HA 0.214 4.684 4.470 -0.000 0.000 0.222 174 S C 1.142 175.733 174.600 -0.014 0.000 1.008 174 S CA 0.419 58.597 58.200 -0.037 0.000 0.928 174 S CB 0.237 63.401 63.200 -0.060 0.000 0.781 174 S HN 0.260 nan 8.310 nan 0.000 0.518 175 G N 0.874 109.674 108.800 0.000 0.000 3.212 175 G HA2 0.492 4.452 3.960 -0.000 0.000 0.188 175 G HA3 0.492 4.452 3.960 -0.000 0.000 0.188 175 G C 0.253 175.149 174.900 -0.007 0.000 1.254 175 G CA 0.092 45.193 45.100 0.003 0.000 0.957 175 G HN 0.470 nan 8.290 nan 0.000 0.596 176 S N -1.039 114.653 115.700 -0.013 0.000 2.559 176 S HA 0.256 4.726 4.470 -0.000 0.000 0.226 176 S C 0.496 175.079 174.600 -0.028 0.000 1.000 176 S CA -0.196 57.990 58.200 -0.022 0.000 0.948 176 S CB 0.145 63.328 63.200 -0.027 0.000 0.870 176 S HN 0.450 nan 8.310 nan 0.000 0.497 177 V N 3.319 123.218 119.914 -0.025 0.000 2.673 177 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 177 V C 0.413 176.481 176.094 -0.043 0.000 1.046 177 V CA 0.033 62.310 62.300 -0.039 0.000 1.126 177 V CB -0.218 31.585 31.823 -0.034 0.000 0.934 177 V HN 0.402 nan 8.190 nan 0.000 0.487 178 R N 2.697 123.158 120.500 -0.065 0.000 2.837 178 R HA 0.561 4.901 4.340 -0.000 0.000 0.271 178 R C -1.172 175.064 176.300 -0.107 0.000 0.993 178 R CA -1.210 54.849 56.100 -0.069 0.000 0.931 178 R CB 2.122 32.389 30.300 -0.056 0.000 1.206 178 R HN 0.564 nan 8.270 nan 0.000 0.474 179 L N 1.267 122.435 121.223 -0.091 0.000 2.281 179 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 179 L C 1.037 177.833 176.870 -0.122 0.000 1.074 179 L CA 0.556 55.330 54.840 -0.110 0.000 0.817 179 L CB 1.180 43.205 42.059 -0.058 0.000 1.168 179 L HN 0.873 nan 8.230 nan 0.000 0.434 180 G N 2.841 111.479 108.800 -0.270 0.000 2.777 180 G HA2 0.485 4.445 3.960 -0.000 0.000 0.211 180 G HA3 0.485 4.445 3.960 -0.000 0.000 0.211 180 G C 0.524 175.521 174.900 0.162 0.000 1.149 180 G CA 0.525 45.517 45.100 -0.180 0.000 0.785 180 G HN 1.195 nan 8.290 nan 0.000 0.536 181 G N -1.092 107.807 108.800 0.164 0.000 2.369 181 G HA2 0.190 4.150 3.960 -0.000 0.000 0.307 181 G HA3 0.190 4.150 3.960 -0.000 0.000 0.307 181 G C -1.377 173.683 174.900 0.267 0.000 1.327 181 G CA -1.063 44.179 45.100 0.237 0.000 0.963 181 G HN 0.344 nan 8.290 nan 0.000 0.590 182 L N 0.219 121.552 121.223 0.183 0.000 2.317 182 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 182 L C 0.073 177.023 176.870 0.134 0.000 1.024 182 L CA -0.859 54.070 54.840 0.147 0.000 0.810 182 L CB 1.704 43.816 42.059 0.089 0.000 1.240 182 L HN 0.409 nan 8.230 nan 0.000 0.427 183 I N 2.530 123.170 120.570 0.116 0.000 2.328 183 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 183 I C -0.186 175.945 176.117 0.024 0.000 1.012 183 I CA -0.317 61.029 61.300 0.077 0.000 1.195 183 I CB 1.722 39.761 38.000 0.065 0.000 1.350 183 I HN 0.593 nan 8.210 nan 0.000 0.464 184 C N 6.543 125.830 119.300 -0.023 0.000 2.289 184 C HA 0.266 4.726 4.460 -0.000 0.000 0.340 184 C C 0.597 175.393 174.990 -0.323 0.000 1.152 184 C CA -0.475 58.458 59.018 -0.143 0.000 1.650 184 C CB -1.186 26.482 27.740 -0.120 0.000 2.203 184 C HN 0.721 nan 8.230 nan 0.000 0.511 185 N N 3.671 122.242 118.700 -0.215 0.000 2.719 185 N HA 0.135 4.875 4.740 -0.000 0.000 0.243 185 N C 0.169 175.517 175.510 -0.270 0.000 1.104 185 N CA 0.299 53.224 53.050 -0.209 0.000 0.981 185 N CB 0.663 39.103 38.487 -0.078 0.000 1.290 185 N HN 0.764 nan 8.380 nan 0.000 0.513 186 S N 2.462 117.862 115.700 -0.499 0.000 2.553 186 S HA -0.074 4.396 4.470 -0.000 0.000 0.293 186 S C 0.888 175.398 174.600 -0.151 0.000 1.296 186 S CA 0.320 58.282 58.200 -0.398 0.000 1.046 186 S CB 0.378 63.274 63.200 -0.507 0.000 0.810 186 S HN 0.726 nan 8.310 nan 0.000 0.505 187 R N 2.290 122.749 120.500 -0.069 0.000 2.615 187 R HA 0.215 4.555 4.340 -0.000 0.000 0.448 187 R C -0.197 176.109 176.300 0.010 0.000 1.009 187 R CA -0.139 55.946 56.100 -0.024 0.000 1.111 187 R CB -0.492 29.796 30.300 -0.020 0.000 1.461 187 R HN 0.867 nan 8.270 nan 0.000 0.587 188 N N 1.075 119.796 118.700 0.034 0.000 2.727 188 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 188 N C -0.274 175.269 175.510 0.055 0.000 1.048 188 N CA 1.798 54.883 53.050 0.058 0.000 0.714 188 N CB -1.286 37.225 38.487 0.041 0.000 0.959 188 N HN 0.620 nan 8.380 nan 0.000 0.544 189 T N -2.973 111.618 114.554 0.062 0.000 2.824 189 T HA 0.315 4.665 4.350 -0.000 0.000 0.277 189 T C 0.207 174.947 174.700 0.065 0.000 0.975 189 T CA -0.707 61.427 62.100 0.056 0.000 0.966 189 T CB 1.644 70.545 68.868 0.054 0.000 1.054 189 T HN -0.034 nan 8.240 nan 0.000 0.533 190 D N 0.607 121.041 120.400 0.056 0.000 2.372 190 D HA 0.178 4.818 4.640 -0.000 0.000 0.243 190 D C 0.695 177.036 176.300 0.068 0.000 1.121 190 D CA -0.021 54.011 54.000 0.054 0.000 0.898 190 D CB 0.411 41.237 40.800 0.044 0.000 1.202 190 D HN 0.635 nan 8.370 nan 0.000 0.428 191 R N 0.943 121.480 120.500 0.062 0.000 3.358 191 R HA -0.284 4.056 4.340 -0.000 0.000 0.248 191 R C 1.085 177.442 176.300 0.094 0.000 0.981 191 R CA 0.629 56.773 56.100 0.072 0.000 0.662 191 R CB -1.263 29.091 30.300 0.090 0.000 1.037 191 R HN 0.608 nan 8.270 nan 0.000 0.460 192 E N 1.654 121.920 120.200 0.111 0.000 2.038 192 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 192 E C 1.708 178.420 176.600 0.187 0.000 1.000 192 E CA 1.916 58.413 56.400 0.161 0.000 0.803 192 E CB 0.036 29.875 29.700 0.232 0.000 0.750 192 E HN 0.548 nan 8.360 nan 0.000 0.448 193 D N 0.217 120.720 120.400 0.171 0.000 2.149 193 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 193 D C 1.513 177.841 176.300 0.046 0.000 0.990 193 D CA 1.361 55.417 54.000 0.094 0.000 0.839 193 D CB -0.487 40.187 40.800 -0.209 0.000 0.948 193 D HN 0.424 nan 8.370 nan 0.000 0.460 194 E N 0.489 120.717 120.200 0.046 0.000 2.047 194 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 194 E C 2.586 179.169 176.600 -0.029 0.000 0.987 194 E CA 0.400 56.832 56.400 0.053 0.000 0.799 194 E CB -0.104 29.694 29.700 0.163 0.000 0.752 194 E HN 0.287 nan 8.360 nan 0.000 0.449 195 L N 0.971 122.207 121.223 0.022 0.000 1.989 195 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 195 L C 2.445 179.267 176.870 -0.080 0.000 1.071 195 L CA 0.824 55.645 54.840 -0.033 0.000 0.749 195 L CB -0.406 41.683 42.059 0.049 0.000 0.890 195 L HN 0.214 nan 8.230 nan 0.000 0.431 196 I N -0.187 120.379 120.570 -0.007 0.000 2.226 196 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 196 I C 2.522 178.619 176.117 -0.034 0.000 1.100 196 I CA 1.736 63.037 61.300 0.001 0.000 1.374 196 I CB -0.895 37.142 38.000 0.062 0.000 1.057 196 I HN 0.258 nan 8.210 nan 0.000 0.413 197 I N 0.832 121.374 120.570 -0.046 0.000 2.493 197 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 197 I C 2.641 178.670 176.117 -0.146 0.000 1.160 197 I CA 1.066 62.328 61.300 -0.063 0.000 1.445 197 I CB -0.292 37.681 38.000 -0.044 0.000 1.086 197 I HN 0.124 nan 8.210 nan 0.000 0.433 198 A N 0.593 123.238 122.820 -0.291 0.000 1.897 198 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 198 A C 2.189 179.617 177.584 -0.259 0.000 1.181 198 A CA 1.033 52.790 52.037 -0.467 0.000 0.620 198 A CB -0.605 17.728 19.000 -1.110 0.000 0.821 198 A HN 0.341 nan 8.150 nan 0.000 0.443 199 L N -0.018 121.097 121.223 -0.179 0.000 2.056 199 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 199 L C 2.627 179.461 176.870 -0.060 0.000 1.078 199 L CA 2.130 56.913 54.840 -0.094 0.000 0.749 199 L CB -0.934 41.093 42.059 -0.053 0.000 0.901 199 L HN 0.336 nan 8.230 nan 0.000 0.433 200 A N -0.332 122.460 122.820 -0.047 0.000 1.908 200 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 200 A C 2.114 179.686 177.584 -0.020 0.000 1.181 200 A CA 2.292 54.319 52.037 -0.016 0.000 0.627 200 A CB -1.043 17.959 19.000 0.004 0.000 0.818 200 A HN 0.723 nan 8.150 nan 0.000 0.445 201 N N -0.718 117.958 118.700 -0.040 0.000 2.142 201 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 201 N C 1.743 177.239 175.510 -0.025 0.000 1.023 201 N CA 1.042 54.074 53.050 -0.029 0.000 0.852 201 N CB -0.110 38.354 38.487 -0.039 0.000 0.998 201 N HN 0.257 nan 8.380 nan 0.000 0.424 202 K N 1.386 121.763 120.400 -0.038 0.000 2.032 202 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 202 K C 1.928 178.517 176.600 -0.018 0.000 1.048 202 K CA 0.943 57.215 56.287 -0.025 0.000 0.927 202 K CB -0.491 31.990 32.500 -0.031 0.000 0.712 202 K HN 0.283 nan 8.250 nan 0.000 0.441 203 L N -0.352 120.858 121.223 -0.021 0.000 2.465 203 L HA -0.037 4.303 4.340 -0.000 0.000 0.224 203 L C 1.301 178.164 176.870 -0.011 0.000 1.145 203 L CA 0.770 55.599 54.840 -0.018 0.000 0.834 203 L CB -0.452 41.597 42.059 -0.017 0.000 0.944 203 L HN 0.445 nan 8.230 nan 0.000 0.451 204 G N -0.347 108.449 108.800 -0.007 0.000 2.143 204 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.249 204 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.249 204 G C 0.452 175.356 174.900 0.006 0.000 0.981 204 G CA 0.563 45.662 45.100 -0.001 0.000 0.665 204 G HN 0.327 nan 8.290 nan 0.000 0.528 205 T N -0.853 113.707 114.554 0.010 0.000 3.160 205 T HA 0.707 5.057 4.350 -0.000 0.000 0.251 205 T C 0.222 174.944 174.700 0.037 0.000 1.088 205 T CA 1.208 63.323 62.100 0.026 0.000 1.119 205 T CB 0.675 69.563 68.868 0.033 0.000 2.590 205 T HN 1.238 nan 8.240 nan 0.000 0.482 206 Q N -0.101 119.733 119.800 0.058 0.000 2.578 206 Q HA 0.407 4.747 4.340 -0.000 0.000 0.284 206 Q C -1.337 174.713 176.000 0.083 0.000 0.960 206 Q CA -0.867 54.974 55.803 0.063 0.000 0.809 206 Q CB 1.340 30.123 28.738 0.074 0.000 1.462 206 Q HN 0.602 nan 8.270 nan 0.000 0.392 207 M N 4.194 123.838 119.600 0.074 0.000 2.261 207 M HA 0.172 4.652 4.480 -0.000 0.000 0.349 207 M C -0.084 176.281 176.300 0.109 0.000 1.305 207 M CA -0.383 54.970 55.300 0.089 0.000 1.240 207 M CB 0.380 33.027 32.600 0.078 0.000 1.394 207 M HN 0.906 nan 8.290 nan 0.000 0.438 208 I N 2.822 123.471 120.570 0.131 0.000 2.151 208 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 208 I C 0.853 177.085 176.117 0.192 0.000 1.080 208 I CA 1.759 63.140 61.300 0.135 0.000 1.339 208 I CB -0.841 37.214 38.000 0.092 0.000 1.039 208 I HN 0.729 nan 8.210 nan 0.000 0.409 209 H N -2.412 116.690 119.070 0.054 0.000 3.037 209 H HA 0.300 4.856 4.556 -0.000 0.000 0.336 209 H C -1.376 174.023 175.328 0.118 0.000 1.323 209 H CA -0.884 55.208 56.048 0.072 0.000 1.159 209 H CB 1.338 31.116 29.762 0.026 0.000 1.882 209 H HN -0.144 nan 8.280 nan 0.000 0.535 210 F N 4.256 123.811 119.950 -0.658 0.000 2.347 210 F HA 0.500 5.027 4.527 -0.000 0.000 0.366 210 F C -1.235 174.347 175.800 -0.364 0.000 1.107 210 F CA -0.592 57.183 58.000 -0.375 0.000 1.058 210 F CB 0.632 39.454 39.000 -0.296 0.000 1.236 210 F HN 0.306 nan 8.300 nan 0.000 0.456 211 V N 8.475 128.194 119.914 -0.325 0.000 2.389 211 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 211 V C -2.022 173.895 176.094 -0.296 0.000 1.049 211 V CA -1.707 60.485 62.300 -0.179 0.000 0.932 211 V CB 0.535 32.320 31.823 -0.063 0.000 1.011 211 V HN 0.602 nan 8.190 nan 0.000 0.475 212 P HA 0.191 nan 4.420 nan 0.000 0.272 212 P C -0.394 176.870 177.300 -0.060 0.000 1.223 212 P CA -0.520 62.569 63.100 -0.017 0.000 0.784 212 P CB 0.533 32.274 31.700 0.068 0.000 0.923 213 R N 2.574 123.056 120.500 -0.030 0.000 2.248 213 R HA 0.253 4.593 4.340 -0.000 0.000 0.328 213 R C -0.699 175.601 176.300 0.001 0.000 1.067 213 R CA 0.137 56.224 56.100 -0.021 0.000 0.924 213 R CB 0.002 30.293 30.300 -0.014 0.000 1.013 213 R HN 0.396 nan 8.270 nan 0.000 0.454 214 D N 3.230 123.632 120.400 0.004 0.000 2.788 214 D HA 0.130 4.770 4.640 -0.000 0.000 0.247 214 D C -0.299 176.013 176.300 0.021 0.000 1.236 214 D CA -0.596 53.413 54.000 0.014 0.000 0.898 214 D CB 1.520 42.327 40.800 0.011 0.000 1.401 214 D HN 0.521 nan 8.370 nan 0.000 0.549 215 N N 1.614 120.325 118.700 0.018 0.000 2.585 215 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 215 N C 1.789 177.309 175.510 0.017 0.000 1.102 215 N CA 0.371 53.428 53.050 0.012 0.000 0.920 215 N CB 0.264 38.757 38.487 0.010 0.000 0.963 215 N HN 0.251 nan 8.380 nan 0.000 0.447 216 V N -0.280 119.659 119.914 0.043 0.000 2.407 216 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 216 V C 2.167 178.284 176.094 0.037 0.000 1.055 216 V CA 1.105 63.451 62.300 0.077 0.000 1.049 216 V CB -0.463 31.429 31.823 0.115 0.000 0.662 216 V HN 0.127 nan 8.190 nan 0.000 0.455 217 V N -0.410 119.531 119.914 0.045 0.000 2.392 217 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 217 V C 2.421 178.487 176.094 -0.048 0.000 1.059 217 V CA 2.229 64.549 62.300 0.034 0.000 1.051 217 V CB -0.756 31.112 31.823 0.074 0.000 0.658 217 V HN 0.570 nan 8.190 nan 0.000 0.455 218 Q N -0.671 119.099 119.800 -0.049 0.000 2.123 218 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 218 Q C 2.494 178.410 176.000 -0.140 0.000 0.966 218 Q CA 1.267 57.024 55.803 -0.077 0.000 0.845 218 Q CB -0.156 28.554 28.738 -0.047 0.000 0.907 218 Q HN 0.575 nan 8.270 nan 0.000 0.439 219 R N -0.059 120.340 120.500 -0.168 0.000 2.092 219 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 219 R C 2.207 178.114 176.300 -0.655 0.000 1.119 219 R CA 1.126 57.053 56.100 -0.289 0.000 0.970 219 R CB -0.281 29.924 30.300 -0.159 0.000 0.864 219 R HN 0.185 nan 8.270 nan 0.000 0.440 220 A N 1.218 123.595 122.820 -0.738 0.000 1.898 220 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 220 A C 2.053 179.393 177.584 -0.407 0.000 1.181 220 A CA 1.350 52.879 52.037 -0.847 0.000 0.620 220 A CB -0.385 18.388 19.000 -0.379 0.000 0.819 220 A HN 0.409 nan 8.150 nan 0.000 0.442 221 E N -0.102 119.944 120.200 -0.257 0.000 2.085 221 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 221 E C 1.723 178.235 176.600 -0.147 0.000 0.994 221 E CA 1.383 57.688 56.400 -0.160 0.000 0.801 221 E CB -0.164 29.467 29.700 -0.114 0.000 0.743 221 E HN 0.476 nan 8.360 nan 0.000 0.453 222 I N 1.113 121.582 120.570 -0.168 0.000 2.361 222 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 222 I C 1.845 177.888 176.117 -0.123 0.000 1.133 222 I CA 1.358 62.582 61.300 -0.126 0.000 1.413 222 I CB -0.762 37.167 38.000 -0.119 0.000 1.073 222 I HN 0.156 nan 8.210 nan 0.000 0.424 223 R N 0.755 121.147 120.500 -0.179 0.000 2.391 223 R HA 0.194 4.534 4.340 -0.000 0.000 0.249 223 R C -0.019 176.211 176.300 -0.117 0.000 0.957 223 R CA -0.206 55.812 56.100 -0.137 0.000 1.093 223 R CB 0.087 30.301 30.300 -0.145 0.000 1.156 223 R HN 0.243 nan 8.270 nan 0.000 0.526 224 R N 0.700 121.144 120.500 -0.094 0.000 3.422 224 R HA -0.194 4.146 4.340 -0.000 0.000 0.267 224 R C -0.300 176.004 176.300 0.006 0.000 1.074 224 R CA 1.128 57.207 56.100 -0.036 0.000 0.718 224 R CB -1.996 28.308 30.300 0.006 0.000 1.157 224 R HN 0.363 nan 8.270 nan 0.000 0.440 225 M N -3.550 116.013 119.600 -0.061 0.000 2.721 225 M HA 0.473 4.953 4.480 -0.000 0.000 0.271 225 M C 0.013 176.252 176.300 -0.102 0.000 1.259 225 M CA -1.076 54.198 55.300 -0.044 0.000 0.835 225 M CB 1.871 34.415 32.600 -0.094 0.000 1.689 225 M HN 0.043 nan 8.290 nan 0.000 0.470 226 T N -1.152 113.323 114.554 -0.132 0.000 2.849 226 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 226 T C 1.025 175.688 174.700 -0.061 0.000 1.004 226 T CA -0.809 61.206 62.100 -0.141 0.000 1.021 226 T CB 1.176 69.930 68.868 -0.190 0.000 1.013 226 T HN 0.501 nan 8.240 nan 0.000 0.527 227 V N 1.286 121.200 119.914 0.001 0.000 2.720 227 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 227 V C 2.412 178.572 176.094 0.110 0.000 1.082 227 V CA 1.026 63.408 62.300 0.136 0.000 1.101 227 V CB -0.974 30.997 31.823 0.247 0.000 0.693 227 V HN 0.764 nan 8.190 nan 0.000 0.479 228 I N 0.020 120.616 120.570 0.044 0.000 2.353 228 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 228 I C 2.463 178.575 176.117 -0.008 0.000 1.119 228 I CA 1.587 62.914 61.300 0.046 0.000 1.417 228 I CB -0.707 37.337 38.000 0.073 0.000 1.078 228 I HN 0.483 nan 8.210 nan 0.000 0.421 229 E N -0.130 119.978 120.200 -0.153 0.000 2.102 229 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 229 E C 2.300 178.867 176.600 -0.054 0.000 0.971 229 E CA 0.446 56.711 56.400 -0.225 0.000 0.821 229 E CB -0.065 29.274 29.700 -0.602 0.000 0.777 229 E HN 0.357 nan 8.360 nan 0.000 0.460 230 Y N 1.223 121.442 120.300 -0.135 0.000 2.181 230 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 230 Y C 0.205 176.076 175.900 -0.049 0.000 1.146 230 Y CA 1.822 59.869 58.100 -0.088 0.000 1.164 230 Y CB 0.400 38.815 38.460 -0.075 0.000 0.982 230 Y HN -0.052 nan 8.280 nan 0.000 0.515 231 D N -1.591 118.755 120.400 -0.090 0.000 2.584 231 D HA 0.221 4.861 4.640 -0.000 0.000 0.238 231 D C -2.431 173.849 176.300 -0.033 0.000 1.302 231 D CA -1.659 52.246 54.000 -0.158 0.000 0.884 231 D CB 0.908 41.581 40.800 -0.211 0.000 1.456 231 D HN -0.090 nan 8.370 nan 0.000 0.528 232 P HA -0.145 nan 4.420 nan 0.000 0.220 232 P C 1.077 178.382 177.300 0.010 0.000 1.144 232 P CA 0.879 63.987 63.100 0.014 0.000 0.800 232 P CB 0.343 32.053 31.700 0.017 0.000 0.772 233 K N -1.181 119.212 120.400 -0.010 0.000 2.356 233 K HA 0.216 4.536 4.320 -0.000 0.000 0.195 233 K C 1.032 177.630 176.600 -0.003 0.000 1.037 233 K CA 0.038 56.320 56.287 -0.008 0.000 1.014 233 K CB -0.368 32.120 32.500 -0.019 0.000 0.815 233 K HN 0.060 nan 8.250 nan 0.000 0.507 234 A N 1.971 124.792 122.820 0.001 0.000 2.583 234 A HA -0.114 4.206 4.320 -0.000 0.000 0.231 234 A C 1.452 179.043 177.584 0.013 0.000 1.065 234 A CA 0.434 52.479 52.037 0.014 0.000 0.760 234 A CB 0.206 19.233 19.000 0.044 0.000 1.001 234 A HN 0.238 nan 8.150 nan 0.000 0.509 235 K N 0.197 120.601 120.400 0.007 0.000 2.097 235 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 235 K C 1.995 178.580 176.600 -0.025 0.000 1.050 235 K CA 1.769 58.054 56.287 -0.004 0.000 0.938 235 K CB -0.102 32.397 32.500 -0.002 0.000 0.718 235 K HN 0.771 nan 8.250 nan 0.000 0.442 236 Q N 0.505 120.288 119.800 -0.029 0.000 2.124 236 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 236 Q C 1.706 177.630 176.000 -0.127 0.000 0.977 236 Q CA 1.836 57.573 55.803 -0.109 0.000 0.850 236 Q CB -0.312 28.396 28.738 -0.050 0.000 0.901 236 Q HN 0.403 nan 8.270 nan 0.000 0.429 237 A N 0.364 123.201 122.820 0.029 0.000 1.978 237 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 237 A C 1.746 179.364 177.584 0.057 0.000 1.170 237 A CA 1.881 53.986 52.037 0.112 0.000 0.636 237 A CB -0.595 18.460 19.000 0.093 0.000 0.810 237 A HN 0.445 nan 8.150 nan 0.000 0.448 238 D N -0.800 119.599 120.400 -0.002 0.000 2.289 238 D HA -0.052 4.588 4.640 -0.000 0.000 0.207 238 D C 1.670 177.943 176.300 -0.045 0.000 0.966 238 D CA 0.504 54.498 54.000 -0.009 0.000 0.868 238 D CB -0.066 40.732 40.800 -0.003 0.000 0.943 238 D HN 0.412 nan 8.370 nan 0.000 0.514 239 E N 0.099 120.231 120.200 -0.113 0.000 2.150 239 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 239 E C 1.826 178.292 176.600 -0.223 0.000 0.985 239 E CA 0.668 56.992 56.400 -0.125 0.000 0.814 239 E CB -0.181 29.386 29.700 -0.223 0.000 0.752 239 E HN 0.452 nan 8.360 nan 0.000 0.466 240 Y N 0.791 121.065 120.300 -0.043 0.000 2.286 240 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 240 Y C 2.389 178.208 175.900 -0.136 0.000 1.124 240 Y CA 0.596 58.637 58.100 -0.099 0.000 1.178 240 Y CB -0.261 38.156 38.460 -0.070 0.000 1.010 240 Y HN -0.048 nan 8.280 nan 0.000 0.536 241 R N -0.198 120.325 120.500 0.039 0.000 2.120 241 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 241 R C 2.379 178.633 176.300 -0.077 0.000 1.123 241 R CA 1.002 57.095 56.100 -0.012 0.000 0.975 241 R CB -0.478 29.824 30.300 0.002 0.000 0.866 241 R HN 0.313 nan 8.270 nan 0.000 0.446 242 A N 1.481 124.220 122.820 -0.135 0.000 1.841 242 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 242 A C 2.096 179.470 177.584 -0.349 0.000 1.195 242 A CA 0.929 52.837 52.037 -0.215 0.000 0.611 242 A CB -0.580 18.282 19.000 -0.229 0.000 0.835 242 A HN 0.232 nan 8.150 nan 0.000 0.443 243 L N 0.121 121.020 121.223 -0.541 0.000 2.013 243 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 243 L C 2.639 179.374 176.870 -0.224 0.000 1.073 243 L CA 2.479 57.054 54.840 -0.441 0.000 0.753 243 L CB -0.913 40.993 42.059 -0.255 0.000 0.890 243 L HN 0.386 nan 8.230 nan 0.000 0.432 244 A N -0.419 122.300 122.820 -0.169 0.000 1.892 244 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 244 A C 2.568 180.082 177.584 -0.118 0.000 1.188 244 A CA 2.188 54.133 52.037 -0.152 0.000 0.631 244 A CB -0.718 18.205 19.000 -0.128 0.000 0.822 244 A HN 0.535 nan 8.150 nan 0.000 0.447 245 R N -0.760 119.688 120.500 -0.087 0.000 2.276 245 R HA -0.005 4.335 4.340 -0.000 0.000 0.203 245 R C 1.702 177.989 176.300 -0.020 0.000 1.017 245 R CA 0.752 56.828 56.100 -0.039 0.000 1.010 245 R CB 0.014 30.300 30.300 -0.023 0.000 0.900 245 R HN 0.351 nan 8.270 nan 0.000 0.469 246 K N -0.282 120.086 120.400 -0.054 0.000 2.116 246 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 246 K C 1.871 178.474 176.600 0.006 0.000 1.052 246 K CA 0.871 57.148 56.287 -0.018 0.000 0.952 246 K CB -0.002 32.476 32.500 -0.036 0.000 0.729 246 K HN 0.068 nan 8.250 nan 0.000 0.446 247 V N 1.340 121.228 119.914 -0.044 0.000 2.307 247 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 247 V C 2.478 178.659 176.094 0.144 0.000 1.045 247 V CA 1.244 63.540 62.300 -0.007 0.000 1.024 247 V CB -0.301 31.463 31.823 -0.099 0.000 0.651 247 V HN -0.042 nan 8.190 nan 0.000 0.449 248 V N 0.102 120.080 119.914 0.106 0.000 2.343 248 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 248 V C 1.923 178.126 176.094 0.183 0.000 1.051 248 V CA 2.130 64.560 62.300 0.215 0.000 1.036 248 V CB -0.581 31.328 31.823 0.144 0.000 0.654 248 V HN 0.570 nan 8.190 nan 0.000 0.451 249 D N -0.330 120.140 120.400 0.117 0.000 2.340 249 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 249 D C 0.747 177.111 176.300 0.105 0.000 1.039 249 D CA 0.030 54.090 54.000 0.099 0.000 0.866 249 D CB -0.333 40.508 40.800 0.069 0.000 0.913 249 D HN 0.406 nan 8.370 nan 0.000 0.523 250 N N 1.338 120.120 118.700 0.137 0.000 2.454 250 N HA -0.054 4.686 4.740 -0.000 0.000 0.254 250 N C 0.560 176.147 175.510 0.129 0.000 1.228 250 N CA 0.615 53.756 53.050 0.151 0.000 0.900 250 N CB 0.541 39.170 38.487 0.236 0.000 1.089 250 N HN -0.135 nan 8.380 nan 0.000 0.449 251 K N 1.689 122.150 120.400 0.101 0.000 2.554 251 K HA 0.125 4.445 4.320 -0.000 0.000 0.211 251 K C -0.738 175.898 176.600 0.059 0.000 1.226 251 K CA -0.349 55.981 56.287 0.071 0.000 1.025 251 K CB 0.525 33.059 32.500 0.055 0.000 1.021 251 K HN 0.334 nan 8.250 nan 0.000 0.600 252 L N 2.604 123.870 121.223 0.072 0.000 2.268 252 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 252 L C -1.186 175.711 176.870 0.046 0.000 1.064 252 L CA -0.160 54.714 54.840 0.055 0.000 0.824 252 L CB 0.256 42.353 42.059 0.063 0.000 1.202 252 L HN -0.019 nan 8.230 nan 0.000 0.433 253 L N 6.923 128.157 121.223 0.019 0.000 2.372 253 L HA 0.696 5.036 4.340 -0.000 0.000 0.273 253 L C -0.429 176.433 176.870 -0.012 0.000 0.989 253 L CA -0.781 54.054 54.840 -0.008 0.000 0.841 253 L CB 1.720 43.768 42.059 -0.019 0.000 1.225 253 L HN 0.509 nan 8.230 nan 0.000 0.414 254 V N 0.855 120.758 119.914 -0.018 0.000 3.158 254 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 254 V C -0.403 175.676 176.094 -0.025 0.000 1.181 254 V CA -0.866 61.424 62.300 -0.016 0.000 1.054 254 V CB 2.516 34.336 31.823 -0.006 0.000 1.085 254 V HN 0.523 nan 8.190 nan 0.000 0.446 255 I N 2.596 123.154 120.570 -0.021 0.000 2.297 255 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 255 I C -2.150 173.952 176.117 -0.024 0.000 1.033 255 I CA -1.710 59.575 61.300 -0.025 0.000 1.253 255 I CB 1.333 39.319 38.000 -0.022 0.000 1.396 255 I HN 0.561 nan 8.210 nan 0.000 0.476 256 P HA -0.140 nan 4.420 nan 0.000 0.265 256 P C -0.613 176.671 177.300 -0.027 0.000 1.167 256 P CA 0.473 63.556 63.100 -0.029 0.000 0.760 256 P CB 0.325 32.002 31.700 -0.039 0.000 0.783 257 N N 2.451 121.136 118.700 -0.024 0.000 3.012 257 N HA 0.289 5.029 4.740 -0.000 0.000 0.270 257 N C -2.588 172.906 175.510 -0.026 0.000 1.469 257 N CA -1.951 51.085 53.050 -0.022 0.000 0.928 257 N CB -0.125 38.353 38.487 -0.015 0.000 1.219 257 N HN 0.214 nan 8.380 nan 0.000 0.492 258 P HA -0.009 nan 4.420 nan 0.000 0.264 258 P C -0.284 176.995 177.300 -0.034 0.000 1.179 258 P CA 0.241 63.315 63.100 -0.043 0.000 0.763 258 P CB 0.509 32.178 31.700 -0.051 0.000 0.806 259 I N -1.293 119.255 120.570 -0.037 0.000 2.863 259 I HA 0.626 4.796 4.170 -0.000 0.000 0.311 259 I C 0.215 176.320 176.117 -0.020 0.000 1.026 259 I CA -0.963 60.325 61.300 -0.021 0.000 1.077 259 I CB 2.037 40.030 38.000 -0.012 0.000 1.262 259 I HN 0.246 nan 8.210 nan 0.000 0.461 260 T N 0.632 115.185 114.554 -0.001 0.000 2.828 260 T HA 0.177 4.527 4.350 -0.000 0.000 0.290 260 T C 0.814 175.531 174.700 0.029 0.000 1.019 260 T CA -0.535 61.571 62.100 0.010 0.000 1.031 260 T CB 1.258 70.136 68.868 0.018 0.000 1.001 260 T HN 0.802 nan 8.240 nan 0.000 0.531 261 M N 0.987 120.619 119.600 0.053 0.000 2.106 261 M HA -0.129 4.351 4.480 -0.000 0.000 0.259 261 M C 1.500 177.849 176.300 0.082 0.000 1.068 261 M CA 1.795 57.155 55.300 0.100 0.000 1.100 261 M CB -1.105 31.572 32.600 0.127 0.000 1.351 261 M HN 0.719 nan 8.290 nan 0.000 0.404 262 D N -0.281 120.154 120.400 0.058 0.000 2.117 262 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 262 D C 1.849 178.180 176.300 0.052 0.000 0.982 262 D CA 1.486 55.516 54.000 0.051 0.000 0.828 262 D CB -0.299 40.524 40.800 0.039 0.000 0.967 262 D HN 0.583 nan 8.370 nan 0.000 0.464 263 E N 0.255 120.483 120.200 0.046 0.000 2.204 263 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 263 E C 2.007 178.642 176.600 0.057 0.000 0.990 263 E CA 0.261 56.689 56.400 0.047 0.000 0.821 263 E CB 0.056 29.776 29.700 0.033 0.000 0.750 263 E HN 0.119 nan 8.360 nan 0.000 0.477 264 L N 1.271 122.530 121.223 0.060 0.000 2.068 264 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 264 L C 2.023 178.945 176.870 0.086 0.000 1.076 264 L CA 1.659 56.542 54.840 0.072 0.000 0.753 264 L CB -0.155 41.956 42.059 0.087 0.000 0.910 264 L HN -0.088 nan 8.230 nan 0.000 0.439 265 E N -0.008 120.242 120.200 0.084 0.000 2.058 265 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 265 E C 2.030 178.676 176.600 0.076 0.000 0.997 265 E CA 1.599 58.044 56.400 0.075 0.000 0.801 265 E CB -0.234 29.502 29.700 0.060 0.000 0.746 265 E HN 0.661 nan 8.360 nan 0.000 0.450 266 E N 0.825 121.070 120.200 0.075 0.000 2.058 266 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 266 E C 2.357 179.031 176.600 0.124 0.000 0.997 266 E CA 0.861 57.309 56.400 0.080 0.000 0.801 266 E CB -0.164 29.579 29.700 0.071 0.000 0.746 266 E HN 0.184 nan 8.360 nan 0.000 0.450 267 L N 0.606 121.916 121.223 0.146 0.000 2.046 267 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 267 L C 2.331 179.363 176.870 0.270 0.000 1.077 267 L CA 1.046 56.025 54.840 0.231 0.000 0.747 267 L CB -0.114 42.014 42.059 0.116 0.000 0.896 267 L HN 0.236 nan 8.230 nan 0.000 0.432 268 L N -1.053 120.267 121.223 0.162 0.000 2.046 268 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 268 L C 2.682 179.630 176.870 0.129 0.000 1.077 268 L CA 0.952 55.876 54.840 0.141 0.000 0.747 268 L CB -0.539 41.578 42.059 0.096 0.000 0.896 268 L HN 0.327 nan 8.230 nan 0.000 0.432 269 M N -0.551 119.108 119.600 0.098 0.000 2.159 269 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 269 M C 2.166 178.481 176.300 0.024 0.000 1.063 269 M CA 1.596 56.929 55.300 0.054 0.000 1.110 269 M CB -0.917 31.705 32.600 0.037 0.000 1.374 269 M HN 0.329 nan 8.290 nan 0.000 0.411 270 E N -0.355 119.863 120.200 0.030 0.000 2.051 270 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 270 E C 1.123 177.541 176.600 -0.303 0.000 0.979 270 E CA 1.033 57.327 56.400 -0.177 0.000 0.803 270 E CB 0.181 29.703 29.700 -0.296 0.000 0.761 270 E HN 0.438 nan 8.360 nan 0.000 0.451 271 F N -1.104 118.856 119.950 0.018 0.000 2.678 271 F HA 0.346 4.873 4.527 -0.000 0.000 0.305 271 F C 1.769 177.581 175.800 0.021 0.000 1.090 271 F CA 0.267 58.278 58.000 0.018 0.000 1.272 271 F CB 0.586 39.599 39.000 0.021 0.000 1.060 271 F HN 0.052 nan 8.300 nan 0.000 0.576 272 G N 0.764 109.670 108.800 0.178 0.000 2.459 272 G HA2 0.087 4.047 3.960 -0.000 0.000 0.213 272 G HA3 0.087 4.047 3.960 -0.000 0.000 0.213 272 G C 0.881 175.823 174.900 0.069 0.000 1.155 272 G CA 0.085 45.255 45.100 0.117 0.000 0.811 272 G HN 0.002 nan 8.290 nan 0.000 0.534 273 I N 0.963 121.559 120.570 0.043 0.000 2.638 273 I HA 0.542 4.712 4.170 -0.000 0.000 0.286 273 I C 0.369 176.494 176.117 0.014 0.000 1.088 273 I CA -0.508 60.805 61.300 0.022 0.000 1.397 273 I CB 0.325 38.329 38.000 0.006 0.000 1.414 273 I HN 0.141 nan 8.210 nan 0.000 0.566 274 M N 0.000 119.608 119.600 0.013 0.000 2.572 274 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 274 M CA 0.000 55.305 55.300 0.009 0.000 0.988 274 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 274 M HN 0.000 nan 8.290 nan 0.000 0.411