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 3h4f_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHALA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.608 177.584 0.041 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.072 19.000 0.121 0.000 0.831 5 T N 0.029 114.592 114.554 0.015 0.000 2.868 5 T HA 0.595 4.946 4.350 0.001 0.000 0.292 5 T C 1.577 176.260 174.700 -0.029 0.000 1.028 5 T CA 0.218 62.316 62.100 -0.004 0.000 1.059 5 T CB 1.514 70.379 68.868 -0.006 0.000 0.991 5 T HN 1.818 nan 8.240 nan 0.000 0.531 6 A N 1.651 124.449 122.820 -0.035 0.000 1.917 6 A HA 0.073 4.394 4.320 0.001 0.000 0.219 6 A C 2.644 180.188 177.584 -0.066 0.000 1.182 6 A CA 2.064 54.066 52.037 -0.059 0.000 0.633 6 A CB -1.569 17.405 19.000 -0.044 0.000 0.819 6 A HN 1.267 nan 8.150 nan 0.000 0.448 7 A N -0.402 122.391 122.820 -0.045 0.000 1.877 7 A HA -0.188 4.133 4.320 0.001 0.000 0.216 7 A C 1.930 179.485 177.584 -0.048 0.000 1.186 7 A CA 1.760 53.772 52.037 -0.042 0.000 0.620 7 A CB -0.580 18.403 19.000 -0.028 0.000 0.822 7 A HN 0.628 nan 8.150 nan 0.000 0.443 8 E N -0.368 119.807 120.200 -0.041 0.000 2.077 8 E HA -0.161 4.190 4.350 0.001 0.000 0.193 8 E C 1.867 178.428 176.600 -0.066 0.000 0.989 8 E CA 1.331 57.710 56.400 -0.035 0.000 0.800 8 E CB -0.282 29.412 29.700 -0.011 0.000 0.746 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 I N 0.759 121.258 120.570 -0.118 0.000 2.252 9 I HA -0.238 3.932 4.170 0.001 0.000 0.245 9 I C 2.426 178.426 176.117 -0.196 0.000 1.102 9 I CA 0.886 62.041 61.300 -0.241 0.000 1.385 9 I CB -0.254 37.508 38.000 -0.397 0.000 1.064 9 I HN 0.088 nan 8.210 nan 0.000 0.414 10 A N 0.568 123.306 122.820 -0.138 0.000 2.067 10 A HA -0.003 4.318 4.320 0.001 0.000 0.219 10 A C 2.386 179.921 177.584 -0.081 0.000 1.158 10 A CA 1.509 53.482 52.037 -0.107 0.000 0.661 10 A CB -0.529 18.422 19.000 -0.081 0.000 0.801 10 A HN 0.431 nan 8.150 nan 0.000 0.452 11 A N -0.689 122.089 122.820 -0.070 0.000 2.169 11 A HA 0.389 4.710 4.320 0.001 0.000 0.212 11 A C 0.928 178.483 177.584 -0.048 0.000 1.153 11 A CA -0.137 51.870 52.037 -0.050 0.000 0.756 11 A CB -0.303 18.674 19.000 -0.038 0.000 0.813 11 A HN 0.430 nan 8.150 nan 0.000 0.471 12 L N 1.628 122.815 121.223 -0.060 0.000 2.439 12 L HA 0.202 4.543 4.340 0.001 0.000 0.269 12 L C -1.896 174.946 176.870 -0.046 0.000 1.179 12 L CA -1.751 53.063 54.840 -0.043 0.000 0.828 12 L CB 0.184 42.218 42.059 -0.041 0.000 1.106 12 L HN 0.147 nan 8.230 nan 0.000 0.467 13 P HA 0.142 nan 4.420 nan 0.000 0.269 13 P C -1.033 176.238 177.300 -0.049 0.000 1.209 13 P CA -0.058 63.018 63.100 -0.040 0.000 0.776 13 P CB 0.599 32.279 31.700 -0.033 0.000 0.876 14 R N 1.422 121.886 120.500 -0.060 0.000 2.787 14 R HA 0.583 4.923 4.340 0.001 0.000 0.271 14 R C -0.078 176.169 176.300 -0.088 0.000 0.993 14 R CA -0.821 55.232 56.100 -0.078 0.000 0.993 14 R CB 1.645 31.895 30.300 -0.083 0.000 1.155 14 R HN 0.507 nan 8.270 nan 0.000 0.486 15 Q N 1.715 121.442 119.800 -0.122 0.000 2.275 15 Q HA 0.204 4.544 4.340 0.001 0.000 0.258 15 Q C -1.467 174.402 176.000 -0.217 0.000 0.960 15 Q CA -0.504 55.214 55.803 -0.141 0.000 0.801 15 Q CB 1.892 30.556 28.738 -0.122 0.000 1.302 15 Q HN 0.396 nan 8.270 nan 0.000 0.433 16 K N 2.057 122.345 120.400 -0.188 0.000 2.322 16 K HA 0.382 4.702 4.320 0.001 0.000 0.283 16 K C -0.775 175.666 176.600 -0.264 0.000 1.042 16 K CA -0.199 55.954 56.287 -0.224 0.000 0.958 16 K CB 1.307 33.723 32.500 -0.140 0.000 0.984 16 K HN 0.301 nan 8.250 nan 0.000 0.473 17 V N 4.060 123.735 119.914 -0.399 0.000 2.555 17 V HA 0.136 4.256 4.120 0.001 0.000 0.302 17 V C -0.301 175.678 176.094 -0.192 0.000 1.038 17 V CA -0.867 61.200 62.300 -0.389 0.000 0.887 17 V CB 1.791 33.174 31.823 -0.734 0.000 0.991 17 V HN 0.763 nan 8.190 nan 0.000 0.434 18 E N 5.671 125.816 120.200 -0.092 0.000 2.109 18 E HA 0.434 4.784 4.350 0.001 0.000 0.278 18 E C -1.038 175.623 176.600 0.102 0.000 0.954 18 E CA -0.581 55.828 56.400 0.016 0.000 0.779 18 E CB 1.555 31.268 29.700 0.021 0.000 1.093 18 E HN 0.503 nan 8.360 nan 0.000 0.401 19 L N 2.683 124.005 121.223 0.166 0.000 2.371 19 L HA 0.330 4.670 4.340 0.001 0.000 0.272 19 L C 0.535 177.535 176.870 0.217 0.000 1.124 19 L CA -0.985 54.010 54.840 0.258 0.000 0.816 19 L CB 1.239 43.456 42.059 0.263 0.000 1.129 19 L HN 0.478 nan 8.230 nan 0.000 0.448 20 V N -1.686 118.379 119.914 0.251 0.000 2.994 20 V HA 0.509 4.629 4.120 0.001 0.000 0.318 20 V C -0.469 175.764 176.094 0.231 0.000 1.085 20 V CA -1.079 61.349 62.300 0.212 0.000 0.998 20 V CB 1.782 33.727 31.823 0.203 0.000 1.063 20 V HN 0.524 nan 8.190 nan 0.000 0.447 21 D N 3.069 123.601 120.400 0.221 0.000 2.390 21 D HA 0.353 4.993 4.640 0.001 0.000 0.249 21 D C -2.444 174.008 176.300 0.253 0.000 1.144 21 D CA -0.996 53.133 54.000 0.215 0.000 0.880 21 D CB 0.773 41.682 40.800 0.182 0.000 1.182 21 D HN 0.516 nan 8.370 nan 0.000 0.451 22 P HA 0.008 nan 4.420 nan 0.000 0.267 22 P C -1.917 175.380 177.300 -0.006 0.000 1.201 22 P CA -0.798 62.370 63.100 0.113 0.000 0.775 22 P CB 0.054 31.777 31.700 0.038 0.000 0.854 23 P HA 0.079 nan 4.420 nan 0.000 0.257 23 P C -0.177 177.066 177.300 -0.095 0.000 1.281 23 P CA 0.219 63.200 63.100 -0.198 0.000 0.826 23 P CB 0.093 31.582 31.700 -0.350 0.000 1.237 24 F N -0.021 120.024 119.950 0.159 0.000 2.403 24 F HA 0.253 4.780 4.527 0.001 0.000 0.320 24 F C 1.103 176.958 175.800 0.092 0.000 1.176 24 F CA -0.473 57.588 58.000 0.103 0.000 1.206 24 F CB 0.529 39.581 39.000 0.087 0.000 1.235 24 F HN -0.360 nan 8.300 nan 0.000 0.565 25 V N 0.591 120.656 119.914 0.252 0.000 2.656 25 V HA 0.196 4.316 4.120 0.001 0.000 0.307 25 V C -0.061 176.126 176.094 0.154 0.000 1.051 25 V CA -1.092 61.280 62.300 0.120 0.000 0.893 25 V CB 1.535 33.375 31.823 0.028 0.000 0.999 25 V HN 0.806 nan 8.190 nan 0.000 0.426 26 H N 2.759 121.967 119.070 0.230 0.000 2.913 26 H HA 0.440 4.997 4.556 0.001 0.000 0.365 26 H C 0.250 175.747 175.328 0.282 0.000 1.155 26 H CA -0.046 56.136 56.048 0.223 0.000 1.417 26 H CB 0.888 30.786 29.762 0.226 0.000 1.386 26 H HN 0.789 nan 8.280 nan 0.000 0.614 27 A N 3.381 126.444 122.820 0.404 0.000 2.546 27 A HA 0.154 4.475 4.320 0.001 0.000 0.243 27 A C 0.114 177.947 177.584 0.416 0.000 1.063 27 A CA 0.316 52.508 52.037 0.258 0.000 0.757 27 A CB -0.442 18.638 19.000 0.135 0.000 0.991 27 A HN 1.009 nan 8.150 nan 0.000 0.503 28 H N -0.111 119.080 119.070 0.202 0.000 2.981 28 H HA 0.692 5.249 4.556 0.001 0.000 0.327 28 H C -1.263 174.149 175.328 0.141 0.000 1.342 28 H CA -0.216 55.957 56.048 0.209 0.000 1.123 28 H CB 0.963 30.853 29.762 0.215 0.000 1.851 28 H HN 0.595 nan 8.280 nan 0.000 0.531 29 S N -0.253 115.590 115.700 0.238 0.000 2.501 29 S HA 0.180 4.650 4.470 0.001 0.000 0.301 29 S C 0.783 175.566 174.600 0.306 0.000 1.096 29 S CA -0.500 57.773 58.200 0.123 0.000 1.063 29 S CB 1.883 65.125 63.200 0.070 0.000 1.042 29 S HN 0.684 nan 8.310 nan 0.000 0.494 30 Q N 1.838 121.710 119.800 0.120 0.000 1.990 30 Q HA -0.001 4.340 4.340 0.001 0.000 0.200 30 Q C 0.308 176.452 176.000 0.239 0.000 0.980 30 Q CA 1.192 57.065 55.803 0.117 0.000 0.832 30 Q CB -0.180 28.451 28.738 -0.179 0.000 0.897 30 Q HN 0.587 nan 8.270 nan 0.000 0.427 31 V N 1.578 121.542 119.914 0.083 0.000 2.614 31 V HA 0.189 4.310 4.120 0.001 0.000 0.291 31 V C 0.083 176.128 176.094 -0.081 0.000 1.049 31 V CA -0.465 61.856 62.300 0.035 0.000 1.038 31 V CB 0.991 32.799 31.823 -0.026 0.000 0.980 31 V HN 0.300 nan 8.190 nan 0.000 0.481 32 A N 4.394 127.039 122.820 -0.290 0.000 2.477 32 A HA 0.287 4.608 4.320 0.001 0.000 0.246 32 A C 0.312 177.728 177.584 -0.280 0.000 1.078 32 A CA -0.260 51.395 52.037 -0.636 0.000 0.770 32 A CB -0.086 18.587 19.000 -0.545 0.000 1.011 32 A HN 0.883 nan 8.150 nan 0.000 0.494 33 E N 1.867 121.924 120.200 -0.239 0.000 2.014 33 E HA 0.462 4.812 4.350 0.001 0.000 0.275 33 E C 0.752 177.293 176.600 -0.098 0.000 0.997 33 E CA 0.482 56.809 56.400 -0.121 0.000 0.804 33 E CB 0.648 30.301 29.700 -0.079 0.000 1.090 33 E HN 1.281 nan 8.360 nan 0.000 0.401 34 G N 2.535 111.287 108.800 -0.079 0.000 2.741 34 G HA2 -0.216 3.745 3.960 0.001 0.000 0.222 34 G HA3 -0.216 3.745 3.960 0.001 0.000 0.222 34 G C 0.428 175.293 174.900 -0.058 0.000 1.364 34 G CA -0.801 44.265 45.100 -0.057 0.000 0.866 34 G HN 0.688 nan 8.290 nan 0.000 0.555 35 G N -0.045 108.733 108.800 -0.036 0.000 2.583 35 G HA2 0.578 4.539 3.960 0.001 0.000 0.275 35 G HA3 0.578 4.539 3.960 0.001 0.000 0.275 35 G C -1.958 172.932 174.900 -0.016 0.000 1.342 35 G CA 0.048 45.135 45.100 -0.022 0.000 1.030 35 G HN 0.736 nan 8.290 nan 0.000 0.520 36 P HA 0.186 nan 4.420 nan 0.000 0.266 36 P C -0.369 176.962 177.300 0.052 0.000 1.195 36 P CA 0.324 63.444 63.100 0.033 0.000 0.768 36 P CB 0.602 32.342 31.700 0.066 0.000 0.838 37 K N 0.259 120.696 120.400 0.061 0.000 2.409 37 K HA 0.632 4.952 4.320 0.001 0.000 0.252 37 K C -1.328 175.330 176.600 0.097 0.000 1.036 37 K CA -1.144 55.175 56.287 0.053 0.000 0.871 37 K CB 1.001 33.501 32.500 -0.000 0.000 1.374 37 K HN -0.013 nan 8.250 nan 0.000 0.459 38 V N 2.008 121.939 119.914 0.029 0.000 2.348 38 V HA 0.162 4.282 4.120 0.001 0.000 0.270 38 V C -0.417 175.631 176.094 -0.077 0.000 1.037 38 V CA -0.780 61.520 62.300 -0.001 0.000 0.872 38 V CB 1.103 32.880 31.823 -0.077 0.000 1.002 38 V HN 0.477 nan 8.190 nan 0.000 0.464 39 V N 5.163 125.017 119.914 -0.099 0.000 2.432 39 V HA 0.358 4.478 4.120 0.001 0.000 0.275 39 V C 0.205 176.074 176.094 -0.374 0.000 1.043 39 V CA -0.610 61.547 62.300 -0.239 0.000 0.925 39 V CB 1.166 32.890 31.823 -0.165 0.000 0.985 39 V HN 0.878 nan 8.190 nan 0.000 0.466 40 E N 4.182 124.073 120.200 -0.515 0.000 2.175 40 E HA 0.667 5.017 4.350 0.001 0.000 0.278 40 E C -1.406 174.794 176.600 -0.666 0.000 0.969 40 E CA -0.267 55.887 56.400 -0.410 0.000 0.796 40 E CB 1.764 31.322 29.700 -0.236 0.000 1.104 40 E HN 0.560 nan 8.360 nan 0.000 0.395 41 F N 0.348 120.256 119.950 -0.071 0.000 2.588 41 F HA 0.467 4.994 4.527 0.001 0.000 0.314 41 F C -0.004 175.784 175.800 -0.020 0.000 1.069 41 F CA -0.764 57.205 58.000 -0.052 0.000 0.931 41 F CB 2.514 41.486 39.000 -0.046 0.000 1.260 41 F HN 0.160 nan 8.300 nan 0.000 0.465 42 T N 3.405 118.075 114.554 0.193 0.000 2.881 42 T HA 0.649 4.999 4.350 0.001 0.000 0.290 42 T C -0.699 174.081 174.700 0.133 0.000 1.000 42 T CA -0.659 61.518 62.100 0.128 0.000 0.978 42 T CB 1.249 70.163 68.868 0.077 0.000 0.997 42 T HN 0.405 nan 8.240 nan 0.000 0.443 43 M N 2.757 122.430 119.600 0.123 0.000 2.393 43 M HA 0.549 5.029 4.480 0.001 0.000 0.299 43 M C -0.999 175.378 176.300 0.128 0.000 1.103 43 M CA -1.070 54.310 55.300 0.134 0.000 0.910 43 M CB 2.513 35.206 32.600 0.154 0.000 1.659 43 M HN 0.234 nan 8.290 nan 0.000 0.445 44 V N 3.685 123.665 119.914 0.109 0.000 2.472 44 V HA 0.462 4.583 4.120 0.001 0.000 0.290 44 V C -0.095 176.035 176.094 0.061 0.000 1.037 44 V CA -0.665 61.682 62.300 0.079 0.000 0.908 44 V CB 1.871 33.729 31.823 0.058 0.000 0.985 44 V HN 0.688 nan 8.190 nan 0.000 0.454 45 I N 4.535 125.110 120.570 0.008 0.000 2.352 45 I HA 0.274 4.445 4.170 0.001 0.000 0.290 45 I C 0.187 176.243 176.117 -0.103 0.000 1.036 45 I CA -0.018 61.212 61.300 -0.117 0.000 1.336 45 I CB 0.566 38.398 38.000 -0.280 0.000 1.407 45 I HN 0.542 nan 8.210 nan 0.000 0.497 46 E N 7.012 127.149 120.200 -0.104 0.000 2.129 46 E HA 0.285 4.635 4.350 0.001 0.000 0.268 46 E C -0.814 175.728 176.600 -0.097 0.000 0.900 46 E CA -0.501 55.859 56.400 -0.067 0.000 0.755 46 E CB 1.411 31.096 29.700 -0.025 0.000 1.117 46 E HN 0.508 nan 8.360 nan 0.000 0.410 47 E N 3.363 123.527 120.200 -0.061 0.000 2.105 47 E HA 0.178 4.529 4.350 0.001 0.000 0.285 47 E C -0.091 176.507 176.600 -0.003 0.000 1.055 47 E CA -0.189 56.193 56.400 -0.031 0.000 0.843 47 E CB 0.718 30.436 29.700 0.030 0.000 1.067 47 E HN 0.335 nan 8.360 nan 0.000 0.398 48 K N 1.812 122.198 120.400 -0.023 0.000 2.532 48 K HA 0.409 4.729 4.320 0.001 0.000 0.265 48 K C -0.848 175.692 176.600 -0.100 0.000 0.948 48 K CA -1.076 55.189 56.287 -0.038 0.000 0.842 48 K CB 1.755 34.232 32.500 -0.039 0.000 1.392 48 K HN 0.022 nan 8.250 nan 0.000 0.436 49 K N 2.538 122.846 120.400 -0.153 0.000 2.368 49 K HA 0.224 4.545 4.320 0.001 0.000 0.282 49 K C 0.099 176.588 176.600 -0.186 0.000 1.035 49 K CA -0.269 55.860 56.287 -0.262 0.000 0.973 49 K CB 0.288 32.625 32.500 -0.272 0.000 0.957 49 K HN 0.600 nan 8.250 nan 0.000 0.474 50 I N -0.605 119.834 120.570 -0.217 0.000 2.530 50 I HA 0.398 4.569 4.170 0.001 0.000 0.297 50 I C -0.506 175.473 176.117 -0.230 0.000 1.011 50 I CA -1.237 59.951 61.300 -0.186 0.000 1.107 50 I CB 1.810 39.715 38.000 -0.158 0.000 1.285 50 I HN 0.069 nan 8.210 nan 0.000 0.436 51 V N 6.511 126.316 119.914 -0.180 0.000 2.383 51 V HA 0.240 4.361 4.120 0.001 0.000 0.275 51 V C 1.009 176.979 176.094 -0.206 0.000 1.036 51 V CA -0.325 61.861 62.300 -0.190 0.000 0.889 51 V CB 1.339 33.086 31.823 -0.127 0.000 0.985 51 V HN 0.851 nan 8.190 nan 0.000 0.459 52 I N 0.724 121.116 120.570 -0.297 0.000 3.968 52 I HA 0.414 4.584 4.170 0.001 0.000 0.328 52 I C 0.204 176.189 176.117 -0.219 0.000 1.290 52 I CA 0.033 61.145 61.300 -0.312 0.000 1.163 52 I CB 0.479 38.141 38.000 -0.563 0.000 1.024 52 I HN 0.662 nan 8.210 nan 0.000 0.413 53 D N -0.290 120.007 120.400 -0.173 0.000 2.643 53 D HA 0.103 4.744 4.640 0.001 0.000 0.283 53 D C -0.158 176.116 176.300 -0.044 0.000 1.242 53 D CA -0.279 53.683 54.000 -0.063 0.000 0.863 53 D CB 0.472 41.289 40.800 0.028 0.000 1.382 53 D HN 0.040 nan 8.370 nan 0.000 0.444 54 D N -0.833 119.561 120.400 -0.010 0.000 2.363 54 D HA 0.096 4.736 4.640 0.001 0.000 0.226 54 D C 1.297 177.599 176.300 0.004 0.000 1.020 54 D CA 0.556 54.552 54.000 -0.006 0.000 0.892 54 D CB -0.363 40.438 40.800 0.001 0.000 0.900 54 D HN 0.442 nan 8.370 nan 0.000 0.531 55 A N -0.032 122.799 122.820 0.019 0.000 2.251 55 A HA 0.535 4.855 4.320 0.001 0.000 0.209 55 A C 1.889 179.484 177.584 0.018 0.000 1.187 55 A CA 0.343 52.403 52.037 0.039 0.000 0.823 55 A CB -0.707 18.351 19.000 0.096 0.000 0.846 55 A HN 0.525 nan 8.150 nan 0.000 0.486 56 G N -0.653 108.135 108.800 -0.021 0.000 2.143 56 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 56 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 56 G C 0.317 175.175 174.900 -0.070 0.000 0.991 56 G CA 0.388 45.461 45.100 -0.044 0.000 0.689 56 G HN 0.620 nan 8.290 nan 0.000 0.522 57 T N 1.088 115.578 114.554 -0.107 0.000 2.902 57 T HA 0.393 4.743 4.350 0.001 0.000 0.301 57 T C 0.417 174.962 174.700 -0.258 0.000 1.012 57 T CA 0.622 62.605 62.100 -0.195 0.000 1.151 57 T CB 1.117 69.734 68.868 -0.419 0.000 0.946 57 T HN 0.498 nan 8.240 nan 0.000 0.542 58 E N 1.420 121.497 120.200 -0.205 0.000 2.202 58 E HA 0.604 4.954 4.350 0.001 0.000 0.272 58 E C -0.940 175.495 176.600 -0.275 0.000 0.951 58 E CA -0.859 55.399 56.400 -0.237 0.000 0.813 58 E CB 1.917 31.513 29.700 -0.174 0.000 1.151 58 E HN 0.246 nan 8.360 nan 0.000 0.398 59 V N 2.543 122.232 119.914 -0.374 0.000 2.656 59 V HA 0.124 4.245 4.120 0.001 0.000 0.307 59 V C -0.543 175.385 176.094 -0.276 0.000 1.051 59 V CA -0.795 61.295 62.300 -0.350 0.000 0.893 59 V CB 1.715 33.095 31.823 -0.739 0.000 0.999 59 V HN 0.712 nan 8.190 nan 0.000 0.426 60 H N 3.850 122.850 119.070 -0.118 0.000 3.205 60 H HA 0.326 4.883 4.556 0.001 0.000 0.262 60 H C 0.500 175.738 175.328 -0.150 0.000 1.333 60 H CA 0.111 56.101 56.048 -0.097 0.000 1.499 60 H CB 0.718 30.456 29.762 -0.041 0.000 1.609 60 H HN 0.758 nan 8.280 nan 0.000 0.498 61 A N 4.732 127.502 122.820 -0.083 0.000 2.440 61 A HA 0.315 4.635 4.320 0.001 0.000 0.251 61 A C 0.368 177.885 177.584 -0.112 0.000 1.089 61 A CA -0.477 51.514 52.037 -0.077 0.000 0.779 61 A CB 0.278 19.245 19.000 -0.055 0.000 1.022 61 A HN 0.712 nan 8.150 nan 0.000 0.492 62 L N 2.453 123.576 121.223 -0.167 0.000 2.301 62 L HA 0.561 4.901 4.340 0.001 0.000 0.278 62 L C 0.305 176.999 176.870 -0.294 0.000 1.022 62 L CA -0.185 54.503 54.840 -0.254 0.000 0.854 62 L CB 1.094 42.972 42.059 -0.301 0.000 1.226 62 L HN 0.732 nan 8.230 nan 0.000 0.429 63 A N 3.288 125.945 122.820 -0.271 0.000 2.291 63 A HA 0.698 5.018 4.320 0.001 0.000 0.311 63 A C -0.673 176.816 177.584 -0.158 0.000 1.224 63 A CA -0.441 51.497 52.037 -0.165 0.000 0.821 63 A CB 0.369 19.340 19.000 -0.048 0.000 1.172 63 A HN 0.428 nan 8.150 nan 0.000 0.494 64 F N 2.213 122.178 119.950 0.024 0.000 2.578 64 F HA 0.126 4.653 4.527 0.001 0.000 0.381 64 F C 1.465 177.309 175.800 0.073 0.000 1.069 64 F CA 1.161 59.197 58.000 0.059 0.000 1.231 64 F CB 0.129 39.230 39.000 0.168 0.000 1.086 64 F HN 0.832 nan 8.300 nan 0.000 0.564 65 N N 1.904 120.748 118.700 0.241 0.000 2.732 65 N HA -0.235 4.505 4.740 0.001 0.000 0.250 65 N C 1.054 176.635 175.510 0.119 0.000 1.097 65 N CA 1.451 54.602 53.050 0.168 0.000 0.812 65 N CB -1.059 37.543 38.487 0.191 0.000 1.148 65 N HN 1.127 nan 8.380 nan 0.000 0.572 66 G N -2.695 106.155 108.800 0.083 0.000 2.179 66 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 66 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 66 G C 0.168 175.101 174.900 0.055 0.000 0.977 66 G CA 1.503 46.631 45.100 0.046 0.000 0.641 66 G HN 1.336 nan 8.290 nan 0.000 0.533 67 T N -2.670 111.939 114.554 0.092 0.000 2.942 67 T HA 0.740 5.091 4.350 0.001 0.000 0.289 67 T C -0.578 174.179 174.700 0.095 0.000 1.044 67 T CA -0.479 61.675 62.100 0.089 0.000 1.023 67 T CB 2.989 71.921 68.868 0.107 0.000 1.123 67 T HN 0.846 nan 8.240 nan 0.000 0.512 68 V N 3.585 123.542 119.914 0.071 0.000 2.380 68 V HA 0.459 4.580 4.120 0.001 0.000 0.286 68 V C -2.194 173.911 176.094 0.020 0.000 1.015 68 V CA -1.771 60.569 62.300 0.066 0.000 0.834 68 V CB 1.381 33.263 31.823 0.100 0.000 1.009 68 V HN 0.846 nan 8.190 nan 0.000 0.428 69 P HA 0.250 nan 4.420 nan 0.000 0.277 69 P C 0.387 177.780 177.300 0.155 0.000 1.271 69 P CA 0.012 63.140 63.100 0.047 0.000 0.795 69 P CB 0.992 32.687 31.700 -0.008 0.000 1.101 70 G N 0.604 109.541 108.800 0.228 0.000 2.664 70 G HA2 0.292 4.253 3.960 0.001 0.000 0.242 70 G HA3 0.292 4.253 3.960 0.001 0.000 0.242 70 G C -2.283 172.807 174.900 0.316 0.000 1.225 70 G CA -0.874 44.427 45.100 0.336 0.000 0.849 70 G HN 0.419 nan 8.290 nan 0.000 0.581 71 P HA 0.148 nan 4.420 nan 0.000 0.274 71 P C -0.391 177.004 177.300 0.158 0.000 1.231 71 P CA -0.630 62.623 63.100 0.256 0.000 0.790 71 P CB 1.264 33.100 31.700 0.227 0.000 0.951 72 L N 2.972 124.211 121.223 0.027 0.000 2.360 72 L HA 0.213 4.553 4.340 0.001 0.000 0.276 72 L C 0.322 177.140 176.870 -0.087 0.000 1.121 72 L CA 0.324 55.045 54.840 -0.198 0.000 0.845 72 L CB -0.249 41.592 42.059 -0.362 0.000 1.143 72 L HN 0.279 nan 8.230 nan 0.000 0.452 73 M N 5.508 125.029 119.600 -0.132 0.000 2.157 73 M HA 0.401 4.881 4.480 0.001 0.000 0.354 73 M C -0.880 175.378 176.300 -0.070 0.000 1.170 73 M CA -0.669 54.497 55.300 -0.224 0.000 1.060 73 M CB 1.500 33.607 32.600 -0.821 0.000 1.615 73 M HN 0.232 nan 8.290 nan 0.000 0.460 74 V N 4.777 124.802 119.914 0.186 0.000 2.417 74 V HA 0.657 4.778 4.120 0.001 0.000 0.291 74 V C 0.034 176.270 176.094 0.236 0.000 1.024 74 V CA -0.676 61.638 62.300 0.025 0.000 0.861 74 V CB 1.475 33.094 31.823 -0.341 0.000 0.985 74 V HN 0.777 nan 8.190 nan 0.000 0.436 75 V N 2.003 121.963 119.914 0.076 0.000 3.156 75 V HA 0.739 4.860 4.120 0.001 0.000 0.311 75 V C -0.953 175.109 176.094 -0.053 0.000 1.208 75 V CA -0.919 61.444 62.300 0.104 0.000 1.063 75 V CB 2.197 34.069 31.823 0.082 0.000 1.098 75 V HN 0.804 nan 8.190 nan 0.000 0.452 76 H N -0.458 118.642 119.070 0.050 0.000 2.616 76 H HA 0.536 5.093 4.556 0.001 0.000 0.353 76 H C -0.221 175.115 175.328 0.014 0.000 1.170 76 H CA -0.360 55.714 56.048 0.043 0.000 1.212 76 H CB 1.302 31.085 29.762 0.035 0.000 1.653 76 H HN 0.885 nan 8.280 nan 0.000 0.537 77 Q N 1.278 121.166 119.800 0.146 0.000 2.283 77 Q HA -0.120 4.221 4.340 0.001 0.000 0.301 77 Q C -0.337 175.673 176.000 0.016 0.000 1.063 77 Q CA 0.730 56.577 55.803 0.074 0.000 0.952 77 Q CB 0.153 28.946 28.738 0.092 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.596 121.954 120.400 -0.071 0.000 2.911 78 D HA -0.169 4.471 4.640 0.001 0.000 0.199 78 D C -0.787 175.364 176.300 -0.248 0.000 1.041 78 D CA 1.138 55.038 54.000 -0.167 0.000 1.013 78 D CB -0.563 40.184 40.800 -0.090 0.000 1.093 78 D HN 0.603 nan 8.370 nan 0.000 0.431 79 D N -0.705 119.598 120.400 -0.162 0.000 2.361 79 D HA 0.188 4.828 4.640 0.001 0.000 0.239 79 D C 0.392 176.464 176.300 -0.381 0.000 1.200 79 D CA 0.355 54.267 54.000 -0.146 0.000 0.915 79 D CB 0.228 41.014 40.800 -0.023 0.000 1.170 79 D HN 0.076 nan 8.370 nan 0.000 0.444 80 Y N 0.053 120.263 120.300 -0.150 0.000 2.360 80 Y HA 0.379 4.930 4.550 0.000 0.000 0.337 80 Y C 0.228 175.927 175.900 -0.336 0.000 1.039 80 Y CA -0.793 57.153 58.100 -0.256 0.000 1.109 80 Y CB 1.222 39.572 38.460 -0.183 0.000 1.201 80 Y HN 0.121 nan 8.280 nan 0.000 0.458 81 L N 3.918 124.826 121.223 -0.524 0.000 2.272 81 L HA 0.477 4.818 4.340 0.001 0.000 0.289 81 L C -0.622 175.998 176.870 -0.416 0.000 1.032 81 L CA -0.393 54.145 54.840 -0.503 0.000 0.810 81 L CB 0.934 42.453 42.059 -0.899 0.000 1.205 81 L HN 0.726 nan 8.230 nan 0.000 0.422 82 E N 5.955 126.073 120.200 -0.137 0.000 2.145 82 E HA 0.288 4.639 4.350 0.001 0.000 0.262 82 E C -1.706 174.916 176.600 0.037 0.000 0.883 82 E CA -0.651 55.708 56.400 -0.069 0.000 0.748 82 E CB 1.425 31.083 29.700 -0.069 0.000 1.140 82 E HN 0.526 nan 8.360 nan 0.000 0.417 83 L N 4.255 125.522 121.223 0.072 0.000 2.317 83 L HA 0.532 4.872 4.340 0.001 0.000 0.281 83 L C -0.930 176.008 176.870 0.115 0.000 1.024 83 L CA -0.242 54.687 54.840 0.149 0.000 0.810 83 L CB 1.833 44.021 42.059 0.215 0.000 1.240 83 L HN 0.546 nan 8.230 nan 0.000 0.427 84 T N 6.081 120.699 114.554 0.107 0.000 2.770 84 T HA 0.388 4.739 4.350 0.001 0.000 0.297 84 T C -0.331 174.428 174.700 0.099 0.000 0.997 84 T CA -0.276 61.875 62.100 0.086 0.000 0.949 84 T CB 1.012 69.916 68.868 0.061 0.000 0.941 84 T HN 0.399 nan 8.240 nan 0.000 0.457 85 L N 5.384 126.670 121.223 0.104 0.000 2.307 85 L HA 0.683 5.024 4.340 0.001 0.000 0.284 85 L C -1.084 175.849 176.870 0.104 0.000 1.023 85 L CA -0.537 54.375 54.840 0.120 0.000 0.810 85 L CB 0.723 42.868 42.059 0.142 0.000 1.231 85 L HN 0.594 nan 8.230 nan 0.000 0.423 86 I N 4.498 125.128 120.570 0.100 0.000 2.465 86 I HA 0.382 4.552 4.170 0.001 0.000 0.291 86 I C -0.610 175.553 176.117 0.076 0.000 1.014 86 I CA -0.568 60.780 61.300 0.080 0.000 1.093 86 I CB 1.801 39.840 38.000 0.066 0.000 1.267 86 I HN 0.539 nan 8.210 nan 0.000 0.431 87 N N 7.959 126.708 118.700 0.081 0.000 2.626 87 N HA 0.435 5.176 4.740 0.001 0.000 0.242 87 N C -2.753 172.802 175.510 0.076 0.000 1.005 87 N CA -2.141 50.964 53.050 0.092 0.000 0.905 87 N CB 1.245 39.819 38.487 0.144 0.000 1.128 87 N HN 0.128 nan 8.380 nan 0.000 0.512 88 P HA 0.088 nan 4.420 nan 0.000 0.272 88 P C 0.398 177.730 177.300 0.053 0.000 1.223 88 P CA -0.073 63.056 63.100 0.050 0.000 0.784 88 P CB 0.591 32.315 31.700 0.040 0.000 0.923 89 E N -0.037 120.189 120.200 0.044 0.000 2.267 89 E HA -0.202 4.148 4.350 0.001 0.000 0.197 89 E C 0.886 177.511 176.600 0.041 0.000 0.998 89 E CA 1.606 58.030 56.400 0.040 0.000 0.830 89 E CB -1.131 28.588 29.700 0.032 0.000 0.751 89 E HN 0.477 nan 8.360 nan 0.000 0.491 90 T N -1.710 112.868 114.554 0.041 0.000 3.215 90 T HA 0.048 4.398 4.350 0.001 0.000 0.254 90 T C 0.387 175.117 174.700 0.050 0.000 1.149 90 T CA -0.254 61.870 62.100 0.040 0.000 1.042 90 T CB -0.226 68.662 68.868 0.034 0.000 0.966 90 T HN -0.030 nan 8.240 nan 0.000 0.534 91 N N 1.375 120.113 118.700 0.063 0.000 2.477 91 N HA 0.408 5.148 4.740 0.001 0.000 0.284 91 N C 1.154 176.713 175.510 0.082 0.000 1.182 91 N CA -0.186 52.917 53.050 0.089 0.000 0.949 91 N CB 1.898 40.464 38.487 0.132 0.000 1.204 91 N HN 0.362 nan 8.380 nan 0.000 0.526 92 T N -2.875 111.733 114.554 0.090 0.000 2.971 92 T HA 0.378 4.728 4.350 0.001 0.000 0.252 92 T C 0.584 175.307 174.700 0.039 0.000 1.022 92 T CA 0.153 62.289 62.100 0.060 0.000 0.980 92 T CB 0.065 68.967 68.868 0.057 0.000 1.044 92 T HN 0.227 nan 8.240 nan 0.000 0.501 93 L N 1.395 122.633 121.223 0.025 0.000 2.319 93 L HA 0.620 4.960 4.340 0.001 0.000 0.267 93 L C 0.068 176.788 176.870 -0.250 0.000 1.011 93 L CA -1.386 53.393 54.840 -0.101 0.000 0.818 93 L CB 1.965 43.944 42.059 -0.134 0.000 1.316 93 L HN 0.106 nan 8.230 nan 0.000 0.432 94 M N 2.220 121.693 119.600 -0.211 0.000 2.238 94 M HA 0.259 4.740 4.480 0.001 0.000 0.347 94 M C -1.017 175.039 176.300 -0.407 0.000 1.173 94 M CA 0.426 55.611 55.300 -0.191 0.000 1.147 94 M CB 0.135 32.681 32.600 -0.091 0.000 1.547 94 M HN 0.555 nan 8.290 nan 0.000 0.455 95 H N 3.018 122.106 119.070 0.031 0.000 2.894 95 H HA 0.573 5.129 4.556 0.001 0.000 0.368 95 H C -0.888 174.445 175.328 0.009 0.000 1.181 95 H CA -0.736 55.311 56.048 -0.002 0.000 1.146 95 H CB 1.848 31.620 29.762 0.018 0.000 1.839 95 H HN 0.760 nan 8.280 nan 0.000 0.557 96 N N 0.581 119.372 118.700 0.152 0.000 3.418 96 N HA 0.411 5.151 4.740 0.001 0.000 0.316 96 N C -1.380 174.245 175.510 0.191 0.000 1.601 96 N CA -0.747 52.383 53.050 0.133 0.000 0.805 96 N CB 1.931 40.453 38.487 0.058 0.000 1.873 96 N HN 0.630 nan 8.380 nan 0.000 0.615 97 I N -0.475 120.146 120.570 0.085 0.000 2.644 97 I HA 0.347 4.518 4.170 0.001 0.000 0.291 97 I C -1.835 174.165 176.117 -0.195 0.000 1.180 97 I CA -0.539 60.726 61.300 -0.059 0.000 1.040 97 I CB 1.793 39.636 38.000 -0.262 0.000 1.255 97 I HN 0.408 nan 8.210 nan 0.000 0.422 98 D N 7.438 127.647 120.400 -0.319 0.000 2.303 98 D HA 0.379 5.019 4.640 0.001 0.000 0.236 98 D C -1.112 174.931 176.300 -0.429 0.000 1.068 98 D CA 0.309 54.122 54.000 -0.312 0.000 0.830 98 D CB 1.272 41.850 40.800 -0.370 0.000 1.109 98 D HN 0.156 nan 8.370 nan 0.000 0.496 99 F N 1.240 121.055 119.950 -0.225 0.000 2.391 99 F HA 0.205 4.733 4.527 0.001 0.000 0.359 99 F C 1.912 177.612 175.800 -0.167 0.000 1.122 99 F CA -0.444 57.404 58.000 -0.254 0.000 1.120 99 F CB 0.950 39.610 39.000 -0.567 0.000 1.142 99 F HN 0.508 nan 8.300 nan 0.000 0.483 100 H N 1.897 120.971 119.070 0.007 0.000 2.518 100 H HA -0.108 4.449 4.556 0.001 0.000 0.289 100 H C 1.856 177.124 175.328 -0.100 0.000 1.051 100 H CA 0.611 56.690 56.048 0.051 0.000 1.280 100 H CB 0.453 30.355 29.762 0.233 0.000 1.380 100 H HN 0.763 nan 8.280 nan 0.000 0.566 101 A N 1.010 123.645 122.820 -0.308 0.000 2.119 101 A HA 0.276 4.596 4.320 0.001 0.000 0.216 101 A C 1.418 178.594 177.584 -0.681 0.000 1.152 101 A CA 0.496 51.908 52.037 -1.042 0.000 0.708 101 A CB 0.002 18.346 19.000 -1.093 0.000 0.805 101 A HN 0.313 nan 8.150 nan 0.000 0.460 102 A N -0.697 121.686 122.820 -0.728 0.000 2.264 102 A HA 0.611 4.931 4.320 0.001 0.000 0.304 102 A C 0.002 177.398 177.584 -0.314 0.000 1.100 102 A CA -0.100 51.468 52.037 -0.782 0.000 0.839 102 A CB 0.357 18.622 19.000 -1.224 0.000 1.121 102 A HN 0.181 nan 8.150 nan 0.000 0.496 103 T N 0.461 114.905 114.554 -0.182 0.000 2.809 103 T HA 0.678 5.028 4.350 0.001 0.000 0.284 103 T C 0.062 174.736 174.700 -0.043 0.000 0.992 103 T CA 0.521 62.572 62.100 -0.081 0.000 0.957 103 T CB 0.982 69.826 68.868 -0.039 0.000 0.942 103 T HN 2.227 nan 8.240 nan 0.000 0.439 104 G N 1.869 110.649 108.800 -0.033 0.000 2.629 104 G HA2 0.393 4.353 3.960 0.001 0.000 0.686 104 G HA3 0.393 4.353 3.960 0.001 0.000 0.686 104 G C 0.207 175.102 174.900 -0.009 0.000 1.232 104 G CA -0.313 44.781 45.100 -0.010 0.000 0.803 104 G HN 1.856 nan 8.290 nan 0.000 0.638 105 A N -0.388 122.434 122.820 0.004 0.000 2.596 105 A HA 0.089 4.409 4.320 0.001 0.000 0.300 105 A C 1.531 179.118 177.584 0.004 0.000 1.495 105 A CA 1.679 53.722 52.037 0.010 0.000 0.769 105 A CB -1.863 17.149 19.000 0.021 0.000 1.047 105 A HN 2.573 nan 8.150 nan 0.000 0.436 106 L N -3.798 117.424 121.223 -0.001 0.000 3.839 106 L HA -0.279 4.062 4.340 0.001 0.000 0.416 106 L C 1.576 178.436 176.870 -0.016 0.000 1.195 106 L CA 0.843 55.682 54.840 -0.002 0.000 0.946 106 L CB -2.013 40.052 42.059 0.011 0.000 1.891 106 L HN 2.378 nan 8.230 nan 0.000 0.963 107 G N -1.924 106.855 108.800 -0.034 0.000 2.143 107 G HA2 0.092 4.053 3.960 0.001 0.000 0.249 107 G HA3 0.092 4.053 3.960 0.001 0.000 0.249 107 G C 1.076 175.960 174.900 -0.026 0.000 0.981 107 G CA 0.553 45.617 45.100 -0.061 0.000 0.665 107 G HN 1.780 nan 8.290 nan 0.000 0.528 108 G N -1.828 106.975 108.800 0.006 0.000 2.253 108 G HA2 0.138 4.099 3.960 0.001 0.000 0.209 108 G HA3 0.138 4.099 3.960 0.001 0.000 0.209 108 G C 1.861 176.789 174.900 0.047 0.000 0.997 108 G CA 1.078 46.216 45.100 0.063 0.000 0.640 108 G HN 1.816 nan 8.290 nan 0.000 0.496 109 G N 0.849 109.655 108.800 0.011 0.000 2.448 109 G HA2 0.242 4.203 3.960 0.001 0.000 0.219 109 G HA3 0.242 4.203 3.960 0.001 0.000 0.219 109 G C 1.706 176.620 174.900 0.023 0.000 1.127 109 G CA 1.798 46.904 45.100 0.010 0.000 0.766 109 G HN 1.424 nan 8.290 nan 0.000 0.552 110 G N 0.409 109.223 108.800 0.022 0.000 2.471 110 G HA2 0.009 3.970 3.960 0.001 0.000 0.219 110 G HA3 0.009 3.970 3.960 0.001 0.000 0.219 110 G C 1.479 176.397 174.900 0.030 0.000 1.125 110 G CA 0.356 45.470 45.100 0.023 0.000 0.775 110 G HN 0.447 nan 8.290 nan 0.000 0.548 111 L N 0.695 121.942 121.223 0.040 0.000 2.693 111 L HA 0.209 4.549 4.340 0.001 0.000 0.235 111 L C 1.698 178.602 176.870 0.056 0.000 1.127 111 L CA 0.807 55.675 54.840 0.047 0.000 0.914 111 L CB 0.595 42.687 42.059 0.054 0.000 1.193 111 L HN 0.253 nan 8.230 nan 0.000 0.502 112 T N -5.044 109.546 114.554 0.059 0.000 3.231 112 T HA 0.212 4.562 4.350 0.001 0.000 0.292 112 T C 0.313 175.054 174.700 0.069 0.000 1.001 112 T CA -0.442 61.702 62.100 0.073 0.000 0.920 112 T CB -0.053 68.871 68.868 0.094 0.000 1.140 112 T HN 0.080 nan 8.240 nan 0.000 0.525 113 E N 2.694 122.923 120.200 0.050 0.000 2.220 113 E HA 0.343 4.693 4.350 0.001 0.000 0.272 113 E C -0.037 176.591 176.600 0.045 0.000 1.099 113 E CA -0.173 56.251 56.400 0.040 0.000 0.907 113 E CB 0.436 30.148 29.700 0.019 0.000 1.022 113 E HN 0.697 nan 8.360 nan 0.000 0.428 114 I N 0.543 121.149 120.570 0.061 0.000 2.447 114 I HA 0.375 4.545 4.170 0.001 0.000 0.287 114 I C -0.312 175.841 176.117 0.060 0.000 1.023 114 I CA -0.997 60.342 61.300 0.065 0.000 1.083 114 I CB 1.398 39.450 38.000 0.086 0.000 1.245 114 I HN 0.198 nan 8.210 nan 0.000 0.434 115 N N 5.980 124.705 118.700 0.041 0.000 2.326 115 N HA 0.272 5.012 4.740 0.001 0.000 0.239 115 N C -2.526 173.019 175.510 0.058 0.000 1.301 115 N CA -0.957 52.113 53.050 0.034 0.000 0.909 115 N CB 0.306 38.806 38.487 0.022 0.000 1.156 115 N HN 0.453 nan 8.380 nan 0.000 0.462 116 P HA 0.035 nan 4.420 nan 0.000 0.264 116 P C 0.546 177.877 177.300 0.051 0.000 1.193 116 P CA 0.773 63.914 63.100 0.068 0.000 0.763 116 P CB 0.498 32.233 31.700 0.060 0.000 0.810 117 G N 1.758 110.589 108.800 0.053 0.000 2.213 117 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 117 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 117 G C -0.033 174.893 174.900 0.042 0.000 0.992 117 G CA -0.347 44.779 45.100 0.042 0.000 0.632 117 G HN 0.537 nan 8.290 nan 0.000 0.511 118 E N 0.474 120.704 120.200 0.050 0.000 2.222 118 E HA 0.624 4.974 4.350 0.001 0.000 0.267 118 E C 0.089 176.723 176.600 0.057 0.000 0.963 118 E CA -0.647 55.782 56.400 0.048 0.000 0.837 118 E CB 1.378 31.106 29.700 0.047 0.000 1.183 118 E HN 0.528 nan 8.360 nan 0.000 0.403 119 K N -0.343 120.088 120.400 0.052 0.000 2.409 119 K HA 0.733 5.054 4.320 0.001 0.000 0.252 119 K C -0.895 175.740 176.600 0.057 0.000 1.036 119 K CA -0.774 55.548 56.287 0.058 0.000 0.871 119 K CB 2.340 34.871 32.500 0.052 0.000 1.374 119 K HN 0.385 nan 8.250 nan 0.000 0.459 120 T N 0.094 114.687 114.554 0.065 0.000 2.840 120 T HA 0.505 4.856 4.350 0.001 0.000 0.317 120 T C -1.812 172.928 174.700 0.067 0.000 1.401 120 T CA -0.815 61.323 62.100 0.063 0.000 1.028 120 T CB 0.980 69.891 68.868 0.072 0.000 1.317 120 T HN 0.573 nan 8.240 nan 0.000 0.495 121 I N 3.844 124.449 120.570 0.059 0.000 2.439 121 I HA 0.488 4.659 4.170 0.001 0.000 0.283 121 I C -1.080 175.076 176.117 0.066 0.000 1.023 121 I CA -0.879 60.456 61.300 0.058 0.000 1.100 121 I CB 1.750 39.770 38.000 0.033 0.000 1.238 121 I HN 0.396 nan 8.210 nan 0.000 0.445 122 L N 7.330 128.609 121.223 0.093 0.000 2.317 122 L HA 0.614 4.954 4.340 0.001 0.000 0.281 122 L C -0.530 176.393 176.870 0.087 0.000 1.024 122 L CA -0.142 54.768 54.840 0.116 0.000 0.810 122 L CB 1.480 43.656 42.059 0.194 0.000 1.240 122 L HN 0.573 nan 8.230 nan 0.000 0.427 123 R N 4.454 125.003 120.500 0.081 0.000 2.561 123 R HA 0.625 4.965 4.340 0.001 0.000 0.297 123 R C -1.866 174.513 176.300 0.130 0.000 0.969 123 R CA -0.573 55.546 56.100 0.031 0.000 0.879 123 R CB 1.339 31.638 30.300 -0.002 0.000 1.178 123 R HN 0.660 nan 8.270 nan 0.000 0.445 124 F N 0.830 120.764 119.950 -0.028 0.000 2.613 124 F HA 0.502 5.029 4.527 0.000 0.000 0.310 124 F C -1.206 174.570 175.800 -0.039 0.000 1.085 124 F CA -1.207 56.771 58.000 -0.037 0.000 0.945 124 F CB 1.309 40.224 39.000 -0.142 0.000 1.298 124 F HN 0.250 nan 8.300 nan 0.000 0.455 125 K N 2.367 122.825 120.400 0.096 0.000 2.297 125 K HA 0.636 4.957 4.320 0.001 0.000 0.286 125 K C -0.354 176.208 176.600 -0.063 0.000 1.053 125 K CA -0.419 55.708 56.287 -0.266 0.000 0.940 125 K CB 1.139 33.473 32.500 -0.276 0.000 1.019 125 K HN 0.940 nan 8.250 nan 0.000 0.475 126 A N 3.978 126.665 122.820 -0.221 0.000 3.004 126 A HA 0.068 4.389 4.320 0.001 0.000 0.286 126 A C 1.078 178.617 177.584 -0.075 0.000 1.632 126 A CA -0.326 51.669 52.037 -0.070 0.000 1.339 126 A CB -0.601 18.328 19.000 -0.117 0.000 1.136 126 A HN 0.914 nan 8.150 nan 0.000 0.577 127 T N -1.275 113.248 114.554 -0.051 0.000 3.023 127 T HA 0.079 4.429 4.350 0.001 0.000 0.266 127 T C 0.644 175.355 174.700 0.018 0.000 1.093 127 T CA 0.886 62.966 62.100 -0.033 0.000 1.129 127 T CB -0.182 68.672 68.868 -0.023 0.000 0.899 127 T HN 0.503 nan 8.240 nan 0.000 0.491 128 K N 2.555 122.980 120.400 0.042 0.000 2.376 128 K HA 0.454 4.775 4.320 0.001 0.000 0.257 128 K C -3.064 173.684 176.600 0.246 0.000 0.939 128 K CA -2.504 53.870 56.287 0.144 0.000 0.809 128 K CB 2.189 34.815 32.500 0.209 0.000 1.121 128 K HN 0.071 nan 8.250 nan 0.000 0.425 129 P HA 0.264 nan 4.420 nan 0.000 0.281 129 P C -0.268 177.071 177.300 0.066 0.000 1.252 129 P CA 0.016 63.274 63.100 0.264 0.000 0.778 129 P CB 1.483 33.358 31.700 0.292 0.000 0.895 130 G N 1.467 110.206 108.800 -0.101 0.000 2.343 130 G HA2 0.331 4.292 3.960 0.001 0.000 0.289 130 G HA3 0.331 4.292 3.960 0.001 0.000 0.289 130 G C -1.162 173.378 174.900 -0.600 0.000 1.295 130 G CA -0.408 44.010 45.100 -1.136 0.000 0.869 130 G HN 0.459 nan 8.290 nan 0.000 0.522 131 V N -1.910 117.546 119.914 -0.764 0.000 2.481 131 V HA 0.898 5.018 4.120 0.001 0.000 0.286 131 V C -0.612 175.208 176.094 -0.456 0.000 1.042 131 V CA -0.822 61.278 62.300 -0.332 0.000 0.928 131 V CB 0.714 32.421 31.823 -0.193 0.000 0.986 131 V HN 0.696 nan 8.190 nan 0.000 0.462 132 F N 1.757 121.669 119.950 -0.063 0.000 2.578 132 F HA 0.619 5.147 4.527 0.001 0.000 0.311 132 F C 0.107 175.886 175.800 -0.034 0.000 1.094 132 F CA -1.017 56.986 58.000 0.005 0.000 0.923 132 F CB 2.219 41.258 39.000 0.066 0.000 1.230 132 F HN 0.404 nan 8.300 nan 0.000 0.450 133 V N 2.904 122.877 119.914 0.097 0.000 2.843 133 V HA 0.042 4.162 4.120 0.001 0.000 0.305 133 V C -0.694 175.283 176.094 -0.194 0.000 1.065 133 V CA -0.023 62.187 62.300 -0.151 0.000 1.116 133 V CB 0.484 32.143 31.823 -0.274 0.000 0.968 133 V HN 0.628 nan 8.190 nan 0.000 0.487 134 Y N 3.058 123.208 120.300 -0.250 0.000 2.499 134 Y HA 0.861 5.411 4.550 0.001 0.000 0.347 134 Y C -0.570 175.162 175.900 -0.280 0.000 0.987 134 Y CA -1.560 56.274 58.100 -0.443 0.000 1.044 134 Y CB 1.408 39.433 38.460 -0.725 0.000 1.245 134 Y HN 0.859 nan 8.280 nan 0.000 0.461 135 H N 0.322 119.358 119.070 -0.056 0.000 3.064 135 H HA 0.485 5.042 4.556 0.001 0.000 0.352 135 H C -1.484 173.980 175.328 0.226 0.000 1.260 135 H CA -1.496 54.630 56.048 0.129 0.000 1.160 135 H CB 0.753 30.538 29.762 0.038 0.000 1.879 135 H HN 1.132 nan 8.280 nan 0.000 0.544 136 C N 2.289 121.909 119.300 0.532 0.000 2.644 136 C HA 0.737 5.197 4.460 0.001 0.000 0.417 136 C C 0.710 175.884 174.990 0.307 0.000 1.304 136 C CA 0.703 59.935 59.018 0.358 0.000 2.035 136 C CB -1.282 26.633 27.740 0.292 0.000 2.673 136 C HN 0.976 nan 8.230 nan 0.000 0.602 137 A N 7.006 129.910 122.820 0.139 0.000 3.307 137 A HA 0.535 4.856 4.320 0.001 0.000 0.289 137 A C -2.944 174.648 177.584 0.014 0.000 1.138 137 A CA -0.720 51.397 52.037 0.132 0.000 0.860 137 A CB 0.311 19.429 19.000 0.196 0.000 1.318 137 A HN 0.715 nan 8.150 nan 0.000 0.551 138 P HA 0.383 nan 4.420 nan 0.000 0.282 138 P C -2.700 174.583 177.300 -0.028 0.000 1.262 138 P CA -1.203 61.827 63.100 -0.117 0.000 0.773 138 P CB 0.260 31.785 31.700 -0.291 0.000 0.879 139 P HA -0.036 nan 4.420 nan 0.000 0.261 139 P C 1.196 178.511 177.300 0.024 0.000 1.173 139 P CA 1.596 64.707 63.100 0.019 0.000 0.760 139 P CB -0.020 31.686 31.700 0.011 0.000 0.783 140 G N 2.891 111.718 108.800 0.045 0.000 2.267 140 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 140 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 140 G C 0.487 175.446 174.900 0.099 0.000 0.998 140 G CA 0.292 45.423 45.100 0.053 0.000 0.620 140 G HN 0.532 nan 8.290 nan 0.000 0.529 141 M N 0.760 120.439 119.600 0.132 0.000 3.017 141 M HA 0.272 4.752 4.480 0.001 0.000 0.423 141 M C 1.716 178.211 176.300 0.325 0.000 1.395 141 M CA -0.144 55.326 55.300 0.283 0.000 0.816 141 M CB 1.098 33.912 32.600 0.357 0.000 1.440 141 M HN 0.034 nan 8.290 nan 0.000 0.506 142 V N 1.957 121.994 119.914 0.205 0.000 2.233 142 V HA -0.172 3.949 4.120 0.001 0.000 0.247 142 V C -0.373 175.853 176.094 0.219 0.000 1.050 142 V CA 2.218 64.632 62.300 0.190 0.000 1.010 142 V CB -1.703 30.210 31.823 0.151 0.000 0.637 142 V HN 0.338 nan 8.190 nan 0.000 0.444 143 P HA -0.186 nan 4.420 nan 0.000 0.217 143 P C 1.446 178.878 177.300 0.220 0.000 1.150 143 P CA 1.584 64.766 63.100 0.136 0.000 0.832 143 P CB -0.210 31.529 31.700 0.065 0.000 0.787 144 W N 1.270 122.646 121.300 0.125 0.000 2.304 144 W HA -0.214 4.446 4.660 0.001 0.000 0.315 144 W C 2.518 179.131 176.519 0.156 0.000 1.233 144 W CA 1.859 59.293 57.345 0.148 0.000 1.261 144 W CB -1.309 28.319 29.460 0.280 0.000 1.150 144 W HN 0.112 nan 8.180 nan 0.000 0.494 145 H N -1.519 117.577 119.070 0.044 0.000 2.357 145 H HA -0.132 4.424 4.556 0.001 0.000 0.301 145 H C 2.188 177.486 175.328 -0.050 0.000 1.082 145 H CA 2.039 58.028 56.048 -0.099 0.000 1.342 145 H CB -0.520 29.268 29.762 0.043 0.000 1.389 145 H HN 0.023 nan 8.280 nan 0.000 0.511 146 V N 1.305 121.306 119.914 0.144 0.000 2.295 146 V HA -0.192 3.928 4.120 0.001 0.000 0.246 146 V C 2.632 178.735 176.094 0.014 0.000 1.049 146 V CA 1.738 64.076 62.300 0.063 0.000 1.024 146 V CB -0.526 31.282 31.823 -0.025 0.000 0.648 146 V HN 0.383 nan 8.190 nan 0.000 0.447 147 V N -2.849 117.087 119.914 0.036 0.000 3.646 147 V HA 0.177 4.297 4.120 0.001 0.000 0.277 147 V C 1.422 177.596 176.094 0.133 0.000 1.274 147 V CA 1.191 63.542 62.300 0.085 0.000 1.164 147 V CB -0.041 31.913 31.823 0.217 0.000 0.926 147 V HN 0.401 nan 8.190 nan 0.000 0.442 148 S N 0.812 116.510 115.700 -0.004 0.000 2.557 148 S HA 0.529 4.999 4.470 0.001 0.000 0.223 148 S C 1.522 176.164 174.600 0.070 0.000 0.969 148 S CA 0.563 58.753 58.200 -0.018 0.000 0.927 148 S CB 0.469 63.415 63.200 -0.424 0.000 0.806 148 S HN 1.300 nan 8.310 nan 0.000 0.489 149 G N 1.657 110.491 108.800 0.057 0.000 2.159 149 G HA2 -0.243 3.717 3.960 0.001 0.000 0.227 149 G HA3 -0.243 3.717 3.960 0.001 0.000 0.227 149 G C 0.214 175.128 174.900 0.024 0.000 0.986 149 G CA -0.022 45.103 45.100 0.042 0.000 0.651 149 G HN 0.471 nan 8.290 nan 0.000 0.523 150 M N 1.770 121.374 119.600 0.005 0.000 3.586 150 M HA 0.402 4.882 4.480 0.001 0.000 0.225 150 M C 0.325 176.820 176.300 0.324 0.000 1.428 150 M CA 0.198 55.506 55.300 0.013 0.000 1.613 150 M CB -0.675 31.850 32.600 -0.126 0.000 1.063 150 M HN 0.570 nan 8.290 nan 0.000 0.593 151 N N -0.378 118.510 118.700 0.313 0.000 2.591 151 N HA 0.880 5.620 4.740 0.001 0.000 0.263 151 N C -0.743 174.699 175.510 -0.114 0.000 1.308 151 N CA -0.895 52.255 53.050 0.165 0.000 0.837 151 N CB 1.484 39.998 38.487 0.045 0.000 1.548 151 N HN 0.148 nan 8.380 nan 0.000 0.493 152 G N -0.788 107.546 108.800 -0.777 0.000 2.896 152 G HA2 0.888 4.849 3.960 0.001 0.000 0.247 152 G HA3 0.888 4.849 3.960 0.001 0.000 0.247 152 G C -1.737 172.580 174.900 -0.971 0.000 1.187 152 G CA -0.334 44.212 45.100 -0.923 0.000 0.837 152 G HN 1.064 nan 8.290 nan 0.000 0.559 153 A N -0.990 121.300 122.820 -0.883 0.000 2.610 153 A HA 0.782 5.103 4.320 0.001 0.000 0.291 153 A C -1.140 176.350 177.584 -0.157 0.000 1.086 153 A CA -0.141 51.627 52.037 -0.448 0.000 0.677 153 A CB 1.168 19.908 19.000 -0.434 0.000 1.278 153 A HN 1.908 nan 8.150 nan 0.000 0.414 154 I N -1.632 118.963 120.570 0.042 0.000 2.892 154 I HA 0.862 5.033 4.170 0.001 0.000 0.306 154 I C -0.682 175.459 176.117 0.040 0.000 1.078 154 I CA -1.102 60.233 61.300 0.059 0.000 1.032 154 I CB 2.235 40.350 38.000 0.191 0.000 1.229 154 I HN 0.784 nan 8.210 nan 0.000 0.435 155 M N 5.164 124.757 119.600 -0.013 0.000 2.181 155 M HA 0.542 5.022 4.480 0.001 0.000 0.323 155 M C -1.816 174.523 176.300 0.065 0.000 1.004 155 M CA -0.691 54.625 55.300 0.028 0.000 0.941 155 M CB 1.748 34.313 32.600 -0.058 0.000 1.579 155 M HN 0.551 nan 8.290 nan 0.000 0.427 156 V N 6.939 126.961 119.914 0.180 0.000 2.270 156 V HA 0.301 4.421 4.120 0.001 0.000 0.263 156 V C 0.047 176.266 176.094 0.208 0.000 1.066 156 V CA -0.539 61.852 62.300 0.151 0.000 0.857 156 V CB 0.425 32.360 31.823 0.187 0.000 1.099 156 V HN 0.833 nan 8.190 nan 0.000 0.476 157 L N 7.031 128.251 121.223 -0.004 0.000 2.439 157 L HA 0.300 4.641 4.340 0.001 0.000 0.269 157 L C -2.010 174.883 176.870 0.038 0.000 1.179 157 L CA -1.449 53.343 54.840 -0.080 0.000 0.828 157 L CB 0.808 42.639 42.059 -0.380 0.000 1.106 157 L HN 0.361 nan 8.230 nan 0.000 0.467 158 P HA 0.076 nan 4.420 nan 0.000 0.269 158 P C -0.042 177.384 177.300 0.209 0.000 1.215 158 P CA -0.418 62.756 63.100 0.124 0.000 0.780 158 P CB 0.461 32.214 31.700 0.088 0.000 0.898 159 R N 2.513 123.120 120.500 0.180 0.000 2.139 159 R HA -0.158 4.182 4.340 0.001 0.000 0.243 159 R C 1.300 177.659 176.300 0.098 0.000 1.145 159 R CA 1.473 57.652 56.100 0.132 0.000 0.976 159 R CB -0.897 29.430 30.300 0.045 0.000 0.866 159 R HN 0.629 nan 8.270 nan 0.000 0.449 160 E N 1.017 121.285 120.200 0.114 0.000 2.437 160 E HA 0.113 4.464 4.350 0.001 0.000 0.189 160 E C 0.679 177.346 176.600 0.111 0.000 1.054 160 E CA 0.504 56.982 56.400 0.130 0.000 0.874 160 E CB -0.267 29.541 29.700 0.179 0.000 1.011 160 E HN 0.279 nan 8.360 nan 0.000 0.474 161 G N 1.316 110.155 108.800 0.064 0.000 2.697 161 G HA2 -0.288 3.672 3.960 0.001 0.000 0.240 161 G HA3 -0.288 3.672 3.960 0.001 0.000 0.240 161 G C -0.352 174.422 174.900 -0.211 0.000 1.346 161 G CA -0.054 45.000 45.100 -0.075 0.000 0.887 161 G HN 0.276 nan 8.290 nan 0.000 0.569 162 L N 0.620 121.626 121.223 -0.361 0.000 2.395 162 L HA 0.626 4.967 4.340 0.001 0.000 0.269 162 L C 0.549 177.100 176.870 -0.531 0.000 1.133 162 L CA -0.462 54.119 54.840 -0.432 0.000 0.812 162 L CB 1.096 42.905 42.059 -0.418 0.000 1.125 162 L HN 0.676 nan 8.230 nan 0.000 0.452 163 H N -0.862 118.148 119.070 -0.101 0.000 2.865 163 H HA 0.277 4.834 4.556 0.001 0.000 0.372 163 H C -0.745 174.576 175.328 -0.012 0.000 1.173 163 H CA -0.939 55.065 56.048 -0.072 0.000 1.147 163 H CB 1.403 31.142 29.762 -0.039 0.000 1.805 163 H HN 0.619 nan 8.280 nan 0.000 0.553 164 D N 0.156 120.525 120.400 -0.052 0.000 2.398 164 D HA 0.051 4.691 4.640 0.001 0.000 0.264 164 D C 1.602 177.930 176.300 0.048 0.000 1.263 164 D CA -0.061 53.854 54.000 -0.143 0.000 1.037 164 D CB -0.018 40.610 40.800 -0.287 0.000 1.101 164 D HN 0.660 nan 8.370 nan 0.000 0.551 165 G N -0.959 107.871 108.800 0.049 0.000 2.448 165 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 165 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 165 G C 1.067 175.994 174.900 0.046 0.000 1.127 165 G CA 0.623 45.758 45.100 0.059 0.000 0.766 165 G HN 0.436 nan 8.290 nan 0.000 0.552 166 K N -0.745 119.677 120.400 0.036 0.000 2.387 166 K HA 0.412 4.732 4.320 0.001 0.000 0.203 166 K C 1.291 177.898 176.600 0.012 0.000 1.030 166 K CA 0.475 56.774 56.287 0.021 0.000 1.099 166 K CB 0.911 33.422 32.500 0.020 0.000 0.863 166 K HN 0.242 nan 8.250 nan 0.000 0.529 167 G N 0.854 109.667 108.800 0.022 0.000 2.195 167 G HA2 -0.239 3.721 3.960 0.001 0.000 0.224 167 G HA3 -0.239 3.721 3.960 0.001 0.000 0.224 167 G C -0.370 174.588 174.900 0.098 0.000 0.990 167 G CA -0.440 44.663 45.100 0.004 0.000 0.639 167 G HN 0.125 nan 8.290 nan 0.000 0.514 168 K N 1.256 121.696 120.400 0.068 0.000 2.350 168 K HA 0.618 4.939 4.320 0.001 0.000 0.279 168 K C 0.709 177.326 176.600 0.028 0.000 1.027 168 K CA 0.328 56.642 56.287 0.044 0.000 0.969 168 K CB 1.071 33.559 32.500 -0.021 0.000 0.954 168 K HN 0.851 nan 8.250 nan 0.000 0.474 169 A N 3.786 126.590 122.820 -0.026 0.000 2.462 169 A HA 0.293 4.613 4.320 0.001 0.000 0.243 169 A C -0.106 177.281 177.584 -0.329 0.000 1.076 169 A CA -0.262 51.596 52.037 -0.298 0.000 0.773 169 A CB 0.038 18.899 19.000 -0.232 0.000 1.010 169 A HN 0.674 nan 8.150 nan 0.000 0.493 170 L N 2.287 123.252 121.223 -0.429 0.000 2.343 170 L HA 0.423 4.764 4.340 0.001 0.000 0.278 170 L C -0.523 176.238 176.870 -0.183 0.000 0.996 170 L CA -0.218 54.349 54.840 -0.455 0.000 0.831 170 L CB 2.227 43.843 42.059 -0.737 0.000 1.232 170 L HN 0.732 nan 8.230 nan 0.000 0.413 171 T N 1.854 116.422 114.554 0.024 0.000 2.815 171 T HA 0.426 4.777 4.350 0.001 0.000 0.289 171 T C -0.684 174.180 174.700 0.273 0.000 1.000 171 T CA -0.475 61.649 62.100 0.041 0.000 0.958 171 T CB 0.626 69.448 68.868 -0.077 0.000 0.944 171 T HN 0.305 nan 8.240 nan 0.000 0.442 172 Y N 0.705 121.155 120.300 0.251 0.000 2.320 172 Y HA 0.552 5.103 4.550 0.001 0.000 0.324 172 Y C 0.593 176.490 175.900 -0.006 0.000 1.190 172 Y CA -1.160 56.952 58.100 0.021 0.000 1.215 172 Y CB 0.603 38.996 38.460 -0.112 0.000 1.221 172 Y HN 0.400 nan 8.280 nan 0.000 0.486 173 D N 1.390 121.860 120.400 0.117 0.000 2.240 173 D HA 0.029 4.670 4.640 0.001 0.000 0.206 173 D C -0.134 176.243 176.300 0.128 0.000 0.963 173 D CA 1.026 55.070 54.000 0.073 0.000 0.863 173 D CB 0.334 41.166 40.800 0.054 0.000 0.973 173 D HN 0.566 nan 8.370 nan 0.000 0.501 174 K N 0.294 120.795 120.400 0.167 0.000 2.375 174 K HA 0.610 4.930 4.320 0.001 0.000 0.249 174 K C -0.858 175.727 176.600 -0.024 0.000 0.942 174 K CA -0.682 55.639 56.287 0.057 0.000 0.806 174 K CB 3.269 35.774 32.500 0.008 0.000 1.227 174 K HN -0.107 nan 8.250 nan 0.000 0.430 175 I N 1.798 122.247 120.570 -0.203 0.000 2.582 175 I HA 0.420 4.590 4.170 0.001 0.000 0.292 175 I C -1.774 174.098 176.117 -0.409 0.000 1.066 175 I CA -0.811 60.301 61.300 -0.313 0.000 1.053 175 I CB 1.269 39.068 38.000 -0.336 0.000 1.241 175 I HN 0.555 nan 8.210 nan 0.000 0.421 176 Y N 6.064 126.335 120.300 -0.048 0.000 2.499 176 Y HA 0.405 4.955 4.550 0.001 0.000 0.347 176 Y C -1.128 174.754 175.900 -0.029 0.000 0.987 176 Y CA -0.563 57.488 58.100 -0.082 0.000 1.044 176 Y CB 1.828 40.194 38.460 -0.156 0.000 1.245 176 Y HN 0.420 nan 8.280 nan 0.000 0.461 177 Y N 2.692 122.987 120.300 -0.008 0.000 2.345 177 Y HA 0.659 5.209 4.550 0.001 0.000 0.331 177 Y C -1.464 174.340 175.900 -0.160 0.000 0.959 177 Y CA -1.650 56.403 58.100 -0.078 0.000 1.204 177 Y CB 0.705 39.125 38.460 -0.067 0.000 1.135 177 Y HN 0.354 nan 8.280 nan 0.000 0.477 178 V N 6.349 125.928 119.914 -0.559 0.000 2.348 178 V HA 0.540 4.660 4.120 0.001 0.000 0.270 178 V C 0.563 176.059 176.094 -0.997 0.000 1.037 178 V CA -0.347 61.459 62.300 -0.824 0.000 0.872 178 V CB 1.029 32.340 31.823 -0.853 0.000 1.002 178 V HN 0.989 nan 8.190 nan 0.000 0.464 179 G N 3.661 111.884 108.800 -0.962 0.000 2.347 179 G HA2 0.518 4.479 3.960 0.001 0.000 0.314 179 G HA3 0.518 4.479 3.960 0.001 0.000 0.314 179 G C -0.459 174.276 174.900 -0.274 0.000 1.126 179 G CA -0.341 44.408 45.100 -0.585 0.000 0.929 179 G HN 0.733 nan 8.290 nan 0.000 0.441 180 E N 1.680 121.803 120.200 -0.127 0.000 2.197 180 E HA 0.415 4.765 4.350 0.001 0.000 0.281 180 E C -0.721 175.848 176.600 -0.052 0.000 0.995 180 E CA -0.664 55.794 56.400 0.097 0.000 0.808 180 E CB 1.187 31.093 29.700 0.344 0.000 1.093 180 E HN 0.327 nan 8.360 nan 0.000 0.394 181 Q N 3.575 123.278 119.800 -0.162 0.000 2.330 181 Q HA 0.196 4.536 4.340 0.001 0.000 0.269 181 Q C -1.751 173.974 176.000 -0.459 0.000 1.022 181 Q CA -0.828 54.746 55.803 -0.382 0.000 0.796 181 Q CB 1.365 29.718 28.738 -0.640 0.000 1.271 181 Q HN 0.566 nan 8.270 nan 0.000 0.450 182 D N 3.377 123.559 120.400 -0.362 0.000 2.280 182 D HA 0.261 4.901 4.640 0.001 0.000 0.243 182 D C -0.789 175.264 176.300 -0.412 0.000 1.129 182 D CA -0.135 53.670 54.000 -0.325 0.000 0.848 182 D CB 0.385 41.112 40.800 -0.121 0.000 1.107 182 D HN 0.203 nan 8.370 nan 0.000 0.471 183 F N 1.174 120.964 119.950 -0.267 0.000 2.492 183 F HA 0.347 4.875 4.527 0.001 0.000 0.327 183 F C -0.381 175.174 175.800 -0.408 0.000 1.079 183 F CA -1.093 56.802 58.000 -0.175 0.000 0.967 183 F CB 1.476 40.402 39.000 -0.124 0.000 1.169 183 F HN 0.201 nan 8.300 nan 0.000 0.472 184 Y N 1.789 122.276 120.300 0.312 0.000 2.787 184 Y HA 0.481 5.031 4.550 0.001 0.000 0.352 184 Y C -0.606 175.423 175.900 0.216 0.000 1.027 184 Y CA -0.956 57.277 58.100 0.221 0.000 1.219 184 Y CB 0.971 39.527 38.460 0.159 0.000 1.110 184 Y HN 0.141 nan 8.280 nan 0.000 0.614 185 V N 4.715 124.817 119.914 0.313 0.000 2.364 185 V HA 0.333 4.453 4.120 0.001 0.000 0.272 185 V C -2.145 174.193 176.094 0.407 0.000 1.036 185 V CA -2.298 60.184 62.300 0.303 0.000 0.880 185 V CB 1.022 32.922 31.823 0.130 0.000 0.991 185 V HN 0.408 nan 8.190 nan 0.000 0.460 186 P HA 0.271 nan 4.420 nan 0.000 0.269 186 P C -0.392 177.065 177.300 0.263 0.000 1.209 186 P CA -0.066 63.207 63.100 0.288 0.000 0.776 186 P CB 0.613 32.498 31.700 0.309 0.000 0.876 187 R N 1.247 121.816 120.500 0.114 0.000 2.787 187 R HA 0.396 4.736 4.340 0.001 0.000 0.271 187 R C 0.225 176.522 176.300 -0.005 0.000 0.993 187 R CA -0.755 55.331 56.100 -0.023 0.000 0.993 187 R CB 0.824 31.021 30.300 -0.172 0.000 1.155 187 R HN 0.495 nan 8.270 nan 0.000 0.486 188 D N -0.097 120.281 120.400 -0.037 0.000 2.440 188 D HA -0.002 4.638 4.640 0.001 0.000 0.269 188 D C 0.378 176.654 176.300 -0.039 0.000 1.249 188 D CA -0.355 53.628 54.000 -0.029 0.000 1.055 188 D CB 0.474 41.253 40.800 -0.035 0.000 1.104 188 D HN 0.315 nan 8.370 nan 0.000 0.561 189 E N -1.008 119.173 120.200 -0.030 0.000 2.418 189 E HA -0.066 4.284 4.350 0.001 0.000 0.197 189 E C 0.521 177.098 176.600 -0.038 0.000 1.026 189 E CA 0.475 56.857 56.400 -0.029 0.000 0.862 189 E CB -0.578 29.110 29.700 -0.020 0.000 0.799 189 E HN 0.510 nan 8.360 nan 0.000 0.518 190 N N -0.301 118.371 118.700 -0.048 0.000 2.280 190 N HA 0.121 4.862 4.740 0.001 0.000 0.192 190 N C 0.788 176.251 175.510 -0.077 0.000 1.109 190 N CA 0.367 53.386 53.050 -0.052 0.000 0.855 190 N CB 1.010 39.471 38.487 -0.043 0.000 0.974 190 N HN 0.138 nan 8.380 nan 0.000 0.482 191 G N 1.498 110.235 108.800 -0.104 0.000 2.137 191 G HA2 -0.320 3.641 3.960 0.001 0.000 0.237 191 G HA3 -0.320 3.641 3.960 0.001 0.000 0.237 191 G C -0.043 174.701 174.900 -0.260 0.000 1.002 191 G CA -0.059 44.940 45.100 -0.167 0.000 0.702 191 G HN 0.337 nan 8.290 nan 0.000 0.515 192 K N 0.070 120.353 120.400 -0.195 0.000 2.156 192 K HA 0.562 4.882 4.320 0.001 0.000 0.271 192 K C 0.145 176.641 176.600 -0.174 0.000 0.995 192 K CA -0.891 55.292 56.287 -0.173 0.000 0.890 192 K CB 0.510 32.970 32.500 -0.066 0.000 1.073 192 K HN 0.152 nan 8.250 nan 0.000 0.454 193 Y N 2.649 122.964 120.300 0.025 0.000 2.511 193 Y HA 0.001 4.552 4.550 0.001 0.000 0.332 193 Y C 0.614 176.520 175.900 0.009 0.000 1.177 193 Y CA 0.225 58.350 58.100 0.042 0.000 1.422 193 Y CB 0.593 39.091 38.460 0.065 0.000 1.271 193 Y HN 0.341 nan 8.280 nan 0.000 0.550 194 K N 3.436 123.945 120.400 0.182 0.000 2.118 194 K HA 0.379 4.699 4.320 0.001 0.000 0.264 194 K C -0.671 175.893 176.600 -0.060 0.000 1.000 194 K CA -0.817 55.457 56.287 -0.022 0.000 0.929 194 K CB 0.903 33.331 32.500 -0.120 0.000 1.021 194 K HN 0.504 nan 8.250 nan 0.000 0.463 195 K N 1.818 122.065 120.400 -0.256 0.000 2.259 195 K HA 0.401 4.722 4.320 0.001 0.000 0.249 195 K C -1.211 175.182 176.600 -0.344 0.000 0.942 195 K CA -0.743 55.463 56.287 -0.135 0.000 0.816 195 K CB 1.367 33.840 32.500 -0.045 0.000 1.155 195 K HN 0.399 nan 8.250 nan 0.000 0.428 196 Y N -0.133 120.288 120.300 0.203 0.000 2.605 196 Y HA 0.186 4.737 4.550 0.001 0.000 0.343 196 Y C 0.868 176.920 175.900 0.253 0.000 1.036 196 Y CA -0.821 57.388 58.100 0.181 0.000 1.065 196 Y CB 1.928 40.446 38.460 0.096 0.000 1.288 196 Y HN 0.610 nan 8.280 nan 0.000 0.481 197 E N 0.816 121.179 120.200 0.273 0.000 2.400 197 E HA 0.362 4.712 4.350 0.001 0.000 0.195 197 E C -0.341 176.361 176.600 0.170 0.000 1.012 197 E CA 0.274 56.797 56.400 0.206 0.000 0.875 197 E CB 0.616 30.387 29.700 0.119 0.000 0.859 197 E HN 0.504 nan 8.360 nan 0.000 0.498 198 A N 0.401 123.212 122.820 -0.015 0.000 2.549 198 A HA 0.431 4.751 4.320 0.001 0.000 0.297 198 A C -2.344 174.955 177.584 -0.474 0.000 1.061 198 A CA -1.403 50.550 52.037 -0.141 0.000 0.690 198 A CB 1.079 20.068 19.000 -0.018 0.000 1.287 198 A HN -0.211 nan 8.150 nan 0.000 0.402 199 P HA -0.176 nan 4.420 nan 0.000 0.215 199 P C 1.718 179.095 177.300 0.127 0.000 1.163 199 P CA 2.539 65.535 63.100 -0.174 0.000 0.894 199 P CB 0.172 31.882 31.700 0.017 0.000 0.791 200 G N -0.459 108.421 108.800 0.134 0.000 2.462 200 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 200 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 200 G C 1.051 175.917 174.900 -0.057 0.000 1.121 200 G CA 0.873 46.001 45.100 0.047 0.000 0.758 200 G HN 0.194 nan 8.290 nan 0.000 0.559 201 D N 0.854 121.214 120.400 -0.066 0.000 2.221 201 D HA -0.011 4.630 4.640 0.001 0.000 0.204 201 D C 2.550 178.728 176.300 -0.204 0.000 0.982 201 D CA 1.168 55.147 54.000 -0.035 0.000 0.857 201 D CB -0.177 40.684 40.800 0.101 0.000 0.934 201 D HN 0.380 nan 8.370 nan 0.000 0.475 202 A N -0.785 121.754 122.820 -0.469 0.000 2.147 202 A HA 0.004 4.324 4.320 0.001 0.000 0.211 202 A C 1.836 179.217 177.584 -0.338 0.000 1.160 202 A CA -0.035 51.477 52.037 -0.875 0.000 0.781 202 A CB -0.598 17.815 19.000 -0.977 0.000 0.842 202 A HN 0.245 nan 8.150 nan 0.000 0.475 203 Y N 1.301 121.366 120.300 -0.392 0.000 2.002 203 Y HA -0.381 4.170 4.550 0.001 0.000 0.268 203 Y C 2.440 178.092 175.900 -0.414 0.000 1.177 203 Y CA 2.729 60.432 58.100 -0.661 0.000 1.111 203 Y CB -0.112 37.790 38.460 -0.930 0.000 0.952 203 Y HN 0.523 nan 8.280 nan 0.000 0.491 204 E N -0.307 119.744 120.200 -0.249 0.000 2.077 204 E HA -0.260 4.090 4.350 0.001 0.000 0.193 204 E C 1.636 178.124 176.600 -0.186 0.000 0.989 204 E CA 1.735 58.003 56.400 -0.219 0.000 0.800 204 E CB -0.292 29.375 29.700 -0.054 0.000 0.746 204 E HN 0.564 nan 8.360 nan 0.000 0.452 205 D N 0.101 120.436 120.400 -0.109 0.000 2.117 205 D HA -0.105 4.535 4.640 0.001 0.000 0.198 205 D C 1.984 178.268 176.300 -0.026 0.000 0.982 205 D CA 1.775 55.768 54.000 -0.012 0.000 0.828 205 D CB -0.531 40.340 40.800 0.118 0.000 0.967 205 D HN 0.219 nan 8.370 nan 0.000 0.464 206 T N 0.619 115.125 114.554 -0.080 0.000 2.708 206 T HA -0.090 4.260 4.350 0.001 0.000 0.266 206 T C 2.278 176.924 174.700 -0.090 0.000 1.037 206 T CA 0.694 62.792 62.100 -0.003 0.000 1.146 206 T CB -0.423 68.505 68.868 0.099 0.000 0.865 206 T HN -0.039 nan 8.240 nan 0.000 0.435 207 V N 1.713 121.443 119.914 -0.306 0.000 2.392 207 V HA -0.218 3.902 4.120 0.001 0.000 0.249 207 V C 2.537 178.523 176.094 -0.179 0.000 1.059 207 V CA 1.744 63.841 62.300 -0.337 0.000 1.051 207 V CB -0.550 30.920 31.823 -0.588 0.000 0.658 207 V HN 0.465 nan 8.190 nan 0.000 0.455 208 K N -0.145 120.179 120.400 -0.126 0.000 2.057 208 K HA -0.162 4.159 4.320 0.001 0.000 0.207 208 K C 2.009 178.604 176.600 -0.008 0.000 1.049 208 K CA 1.771 58.025 56.287 -0.056 0.000 0.931 208 K CB -0.129 32.352 32.500 -0.031 0.000 0.714 208 K HN 0.378 nan 8.250 nan 0.000 0.440 209 V N 1.455 121.390 119.914 0.035 0.000 2.358 209 V HA -0.262 3.859 4.120 0.001 0.000 0.246 209 V C 2.375 178.542 176.094 0.120 0.000 1.047 209 V CA 1.860 64.236 62.300 0.128 0.000 1.035 209 V CB -0.442 31.517 31.823 0.227 0.000 0.658 209 V HN 0.368 nan 8.190 nan 0.000 0.452 210 M N -0.408 119.154 119.600 -0.063 0.000 2.144 210 M HA -0.208 4.273 4.480 0.001 0.000 0.260 210 M C 2.351 178.525 176.300 -0.210 0.000 1.067 210 M CA 1.879 56.932 55.300 -0.412 0.000 1.095 210 M CB -0.489 31.848 32.600 -0.438 0.000 1.365 210 M HN 0.192 nan 8.290 nan 0.000 0.406 211 R N -0.296 120.144 120.500 -0.101 0.000 2.235 211 R HA -0.061 4.279 4.340 0.001 0.000 0.213 211 R C 2.159 178.456 176.300 -0.006 0.000 1.059 211 R CA 1.607 57.673 56.100 -0.055 0.000 0.997 211 R CB -0.579 29.692 30.300 -0.049 0.000 0.884 211 R HN 0.531 nan 8.270 nan 0.000 0.462 212 T N -1.467 113.106 114.554 0.031 0.000 3.072 212 T HA 0.032 4.383 4.350 0.001 0.000 0.266 212 T C 1.144 175.894 174.700 0.083 0.000 1.127 212 T CA 0.306 62.442 62.100 0.060 0.000 1.107 212 T CB -0.189 68.731 68.868 0.086 0.000 0.910 212 T HN 0.288 nan 8.240 nan 0.000 0.513 213 L N 0.212 121.493 121.223 0.097 0.000 4.179 213 L HA -0.142 4.198 4.340 0.001 0.000 0.418 213 L C -0.445 176.556 176.870 0.219 0.000 1.168 213 L CA 0.652 55.576 54.840 0.140 0.000 0.972 213 L CB -2.821 39.284 42.059 0.077 0.000 2.005 213 L HN 0.376 nan 8.230 nan 0.000 0.935 214 T N 0.581 115.291 114.554 0.261 0.000 2.977 214 T HA 0.428 4.778 4.350 0.001 0.000 0.346 214 T C -2.157 172.613 174.700 0.117 0.000 1.140 214 T CA -1.071 61.124 62.100 0.158 0.000 1.040 214 T CB 1.685 70.607 68.868 0.091 0.000 1.046 214 T HN -0.040 nan 8.240 nan 0.000 0.494 215 P HA 0.108 nan 4.420 nan 0.000 0.269 215 P C 1.134 178.294 177.300 -0.232 0.000 1.209 215 P CA -0.181 62.580 63.100 -0.566 0.000 0.776 215 P CB 0.712 32.052 31.700 -0.600 0.000 0.876 216 T N -1.197 113.260 114.554 -0.163 0.000 3.014 216 T HA -0.004 4.346 4.350 0.001 0.000 0.263 216 T C 0.255 174.761 174.700 -0.324 0.000 1.078 216 T CA 0.888 62.945 62.100 -0.072 0.000 1.135 216 T CB -0.540 68.439 68.868 0.184 0.000 0.895 216 T HN 0.511 nan 8.240 nan 0.000 0.480 217 H N -0.661 118.334 119.070 -0.124 0.000 2.894 217 H HA 0.686 5.242 4.556 0.001 0.000 0.367 217 H C -1.486 173.745 175.328 -0.163 0.000 1.144 217 H CA -0.853 55.133 56.048 -0.104 0.000 1.180 217 H CB 2.292 32.041 29.762 -0.022 0.000 1.758 217 H HN 0.018 nan 8.280 nan 0.000 0.541 218 V N 3.513 123.374 119.914 -0.088 0.000 2.409 218 V HA 0.509 4.630 4.120 0.001 0.000 0.290 218 V C -0.449 175.484 176.094 -0.268 0.000 1.017 218 V CA -0.767 61.421 62.300 -0.188 0.000 0.841 218 V CB 1.202 32.901 31.823 -0.207 0.000 1.003 218 V HN 0.665 nan 8.190 nan 0.000 0.426 219 V N 1.195 120.956 119.914 -0.256 0.000 3.102 219 V HA 0.786 4.906 4.120 0.001 0.000 0.312 219 V C -1.177 174.786 176.094 -0.219 0.000 1.135 219 V CA -0.852 61.276 62.300 -0.287 0.000 1.022 219 V CB 2.479 34.259 31.823 -0.072 0.000 1.056 219 V HN 0.411 nan 8.190 nan 0.000 0.436 220 F N 1.357 121.230 119.950 -0.128 0.000 2.422 220 F HA 0.572 5.100 4.527 0.001 0.000 0.333 220 F C 1.257 176.958 175.800 -0.165 0.000 1.095 220 F CA -0.776 57.118 58.000 -0.177 0.000 1.038 220 F CB 0.601 39.498 39.000 -0.172 0.000 1.156 220 F HN 0.921 nan 8.300 nan 0.000 0.483 221 N N 1.483 120.178 118.700 -0.007 0.000 2.721 221 N HA -0.243 4.498 4.740 0.001 0.000 0.249 221 N C 1.049 176.556 175.510 -0.005 0.000 1.072 221 N CA 0.731 53.745 53.050 -0.058 0.000 0.710 221 N CB -0.681 37.755 38.487 -0.086 0.000 0.993 221 N HN 1.170 nan 8.380 nan 0.000 0.547 222 G N -2.037 106.782 108.800 0.031 0.000 2.234 222 G HA2 -0.090 3.870 3.960 0.001 0.000 0.260 222 G HA3 -0.090 3.870 3.960 0.001 0.000 0.260 222 G C 0.005 174.978 174.900 0.122 0.000 0.987 222 G CA 0.803 45.976 45.100 0.120 0.000 0.625 222 G HN 1.355 nan 8.290 nan 0.000 0.532 223 A N -1.184 121.660 122.820 0.040 0.000 2.604 223 A HA 0.767 5.088 4.320 0.001 0.000 0.295 223 A C -0.185 177.376 177.584 -0.039 0.000 1.067 223 A CA 0.105 52.134 52.037 -0.013 0.000 0.683 223 A CB 1.261 20.233 19.000 -0.047 0.000 1.281 223 A HN 1.411 nan 8.150 nan 0.000 0.407 224 V N 1.543 121.430 119.914 -0.045 0.000 2.557 224 V HA 0.386 4.507 4.120 0.001 0.000 0.301 224 V C 1.666 177.722 176.094 -0.063 0.000 1.026 224 V CA 2.022 64.287 62.300 -0.058 0.000 1.137 224 V CB 0.324 32.136 31.823 -0.019 0.000 0.917 224 V HN 2.413 nan 8.190 nan 0.000 0.484 225 G N 3.817 112.565 108.800 -0.087 0.000 2.162 225 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 225 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 225 G C 0.996 175.844 174.900 -0.086 0.000 0.976 225 G CA 0.605 45.649 45.100 -0.093 0.000 0.655 225 G HN 1.348 nan 8.290 nan 0.000 0.533 226 A N -0.114 122.666 122.820 -0.066 0.000 1.865 226 A HA 0.198 4.518 4.320 0.001 0.000 0.217 226 A C 1.864 179.400 177.584 -0.079 0.000 1.191 226 A CA 1.636 53.640 52.037 -0.055 0.000 0.623 226 A CB -0.272 18.707 19.000 -0.035 0.000 0.826 226 A HN 0.983 nan 8.150 nan 0.000 0.444 227 L N 1.399 122.568 121.223 -0.090 0.000 2.998 227 L HA 0.203 4.543 4.340 0.001 0.000 0.234 227 L C 0.277 177.035 176.870 -0.187 0.000 1.350 227 L CA -0.063 54.684 54.840 -0.155 0.000 1.202 227 L CB -0.943 41.001 42.059 -0.191 0.000 1.583 227 L HN 0.495 nan 8.230 nan 0.000 0.456 228 T N -4.295 110.155 114.554 -0.173 0.000 2.916 228 T HA 0.761 5.112 4.350 0.001 0.000 0.292 228 T C 0.752 175.415 174.700 -0.061 0.000 1.064 228 T CA 0.067 62.051 62.100 -0.193 0.000 1.011 228 T CB 2.691 71.359 68.868 -0.333 0.000 1.152 228 T HN 0.348 nan 8.240 nan 0.000 0.510 229 G N 2.821 111.635 108.800 0.022 0.000 2.620 229 G HA2 -0.422 3.539 3.960 0.001 0.000 0.315 229 G HA3 -0.422 3.539 3.960 0.001 0.000 0.315 229 G C 0.857 175.769 174.900 0.020 0.000 1.179 229 G CA 1.105 46.227 45.100 0.037 0.000 0.971 229 G HN 1.231 nan 8.290 nan 0.000 0.544 230 D N 0.985 121.394 120.400 0.015 0.000 2.263 230 D HA -0.062 4.578 4.640 0.001 0.000 0.208 230 D C 1.679 177.993 176.300 0.024 0.000 0.971 230 D CA 1.705 55.719 54.000 0.024 0.000 0.867 230 D CB -0.189 40.626 40.800 0.025 0.000 0.929 230 D HN 0.622 nan 8.370 nan 0.000 0.492 231 K N 0.065 120.457 120.400 -0.013 0.000 2.478 231 K HA 0.396 4.717 4.320 0.001 0.000 0.205 231 K C 0.230 176.741 176.600 -0.149 0.000 1.033 231 K CA -0.315 55.943 56.287 -0.049 0.000 1.091 231 K CB 1.462 33.931 32.500 -0.051 0.000 0.844 231 K HN 0.083 nan 8.250 nan 0.000 0.507 232 A N 1.547 124.295 122.820 -0.120 0.000 2.498 232 A HA 0.169 4.489 4.320 0.001 0.000 0.239 232 A C 0.292 177.677 177.584 -0.333 0.000 1.068 232 A CA 0.106 52.032 52.037 -0.185 0.000 0.766 232 A CB -0.006 18.973 19.000 -0.035 0.000 1.003 232 A HN 0.246 nan 8.150 nan 0.000 0.497 233 M N 1.802 120.985 119.600 -0.695 0.000 2.255 233 M HA 0.363 4.844 4.480 0.001 0.000 0.336 233 M C 0.717 176.671 176.300 -0.576 0.000 1.135 233 M CA 0.202 54.858 55.300 -1.073 0.000 1.145 233 M CB 1.147 32.368 32.600 -2.298 0.000 1.473 233 M HN 0.854 nan 8.290 nan 0.000 0.462 234 T N -0.407 114.051 114.554 -0.160 0.000 2.908 234 T HA 0.949 5.299 4.350 0.001 0.000 0.290 234 T C -0.782 174.025 174.700 0.179 0.000 1.034 234 T CA -0.829 61.310 62.100 0.065 0.000 1.010 234 T CB 2.056 70.983 68.868 0.099 0.000 1.068 234 T HN 0.884 nan 8.240 nan 0.000 0.481 235 A N 0.660 123.489 122.820 0.015 0.000 2.536 235 A HA 0.982 5.303 4.320 0.001 0.000 0.293 235 A C -1.286 176.233 177.584 -0.108 0.000 1.119 235 A CA -0.715 51.278 52.037 -0.073 0.000 0.654 235 A CB 0.832 19.618 19.000 -0.357 0.000 1.291 235 A HN 1.821 nan 8.150 nan 0.000 0.439 236 A N -0.424 122.360 122.820 -0.061 0.000 2.435 236 A HA 0.685 5.005 4.320 0.001 0.000 0.304 236 A C -0.414 177.189 177.584 0.032 0.000 1.064 236 A CA -0.493 51.540 52.037 -0.007 0.000 0.727 236 A CB 1.008 20.026 19.000 0.031 0.000 1.284 236 A HN 1.721 nan 8.150 nan 0.000 0.415 237 V N 1.685 121.639 119.914 0.066 0.000 2.681 237 V HA 0.306 4.426 4.120 0.001 0.000 0.306 237 V C 1.674 177.812 176.094 0.073 0.000 1.077 237 V CA 2.369 64.728 62.300 0.099 0.000 1.224 237 V CB 0.092 31.968 31.823 0.089 0.000 0.879 237 V HN 2.210 nan 8.190 nan 0.000 0.494 238 G N 3.455 112.295 108.800 0.067 0.000 2.234 238 G HA2 -0.203 3.758 3.960 0.001 0.000 0.235 238 G HA3 -0.203 3.758 3.960 0.001 0.000 0.235 238 G C 0.097 175.027 174.900 0.050 0.000 0.997 238 G CA 0.134 45.258 45.100 0.041 0.000 0.623 238 G HN 0.674 nan 8.290 nan 0.000 0.514 239 E N 1.241 121.490 120.200 0.082 0.000 2.360 239 E HA 0.374 4.725 4.350 0.001 0.000 0.269 239 E C 0.001 176.645 176.600 0.073 0.000 1.022 239 E CA 0.029 56.483 56.400 0.089 0.000 0.887 239 E CB 0.608 30.374 29.700 0.110 0.000 0.990 239 E HN 0.338 nan 8.360 nan 0.000 0.426 240 K N 1.937 122.346 120.400 0.015 0.000 2.227 240 K HA 0.368 4.689 4.320 0.001 0.000 0.280 240 K C -0.845 175.625 176.600 -0.217 0.000 1.041 240 K CA -0.463 55.731 56.287 -0.155 0.000 0.905 240 K CB 1.429 33.906 32.500 -0.039 0.000 1.068 240 K HN 0.155 nan 8.250 nan 0.000 0.470 241 V N 4.282 123.994 119.914 -0.337 0.000 2.588 241 V HA 0.309 4.430 4.120 0.001 0.000 0.304 241 V C -0.951 174.965 176.094 -0.297 0.000 1.042 241 V CA -1.023 61.200 62.300 -0.129 0.000 0.877 241 V CB 1.753 33.711 31.823 0.224 0.000 0.996 241 V HN 0.567 nan 8.190 nan 0.000 0.425 242 L N 6.124 127.186 121.223 -0.268 0.000 2.282 242 L HA 0.629 4.970 4.340 0.001 0.000 0.288 242 L C -0.546 176.295 176.870 -0.048 0.000 1.033 242 L CA 0.190 54.895 54.840 -0.225 0.000 0.807 242 L CB 1.073 42.809 42.059 -0.539 0.000 1.209 242 L HN 0.547 nan 8.230 nan 0.000 0.423 243 I N 6.153 126.771 120.570 0.079 0.000 2.359 243 I HA 0.300 4.471 4.170 0.001 0.000 0.284 243 I C -0.563 175.673 176.117 0.199 0.000 1.018 243 I CA -0.783 60.601 61.300 0.141 0.000 1.173 243 I CB 1.405 39.481 38.000 0.127 0.000 1.326 243 I HN 0.217 nan 8.210 nan 0.000 0.462 244 V N 5.687 125.705 119.914 0.174 0.000 2.546 244 V HA 0.245 4.366 4.120 0.001 0.000 0.284 244 V C -0.382 175.909 176.094 0.329 0.000 1.050 244 V CA -0.297 62.146 62.300 0.238 0.000 0.981 244 V CB 1.172 33.093 31.823 0.163 0.000 0.990 244 V HN 0.651 nan 8.190 nan 0.000 0.474 245 H N 2.515 121.730 119.070 0.243 0.000 2.759 245 H HA 0.652 5.208 4.556 0.001 0.000 0.354 245 H C -0.363 175.068 175.328 0.172 0.000 1.074 245 H CA -0.191 55.968 56.048 0.184 0.000 1.226 245 H CB 1.652 31.556 29.762 0.237 0.000 1.648 245 H HN 0.801 nan 8.280 nan 0.000 0.529 246 S N 4.545 120.429 115.700 0.307 0.000 2.599 246 S HA 0.504 4.974 4.470 0.001 0.000 0.287 246 S C -1.249 173.458 174.600 0.178 0.000 1.105 246 S CA -0.920 57.422 58.200 0.236 0.000 0.899 246 S CB 2.534 65.860 63.200 0.211 0.000 1.100 246 S HN 0.608 nan 8.310 nan 0.000 0.482 247 Q N 0.391 120.250 119.800 0.099 0.000 2.334 247 Q HA 0.498 4.839 4.340 0.001 0.000 0.249 247 Q C -0.104 175.897 176.000 0.002 0.000 0.909 247 Q CA -0.297 55.531 55.803 0.042 0.000 0.823 247 Q CB 1.738 30.502 28.738 0.043 0.000 1.353 247 Q HN 0.981 nan 8.270 nan 0.000 0.433 248 A N 3.107 125.907 122.820 -0.034 0.000 2.178 248 A HA 0.014 4.335 4.320 0.001 0.000 0.211 248 A C 1.121 178.650 177.584 -0.092 0.000 1.157 248 A CA 1.356 53.348 52.037 -0.075 0.000 0.780 248 A CB 0.162 19.089 19.000 -0.121 0.000 0.828 248 A HN 0.627 nan 8.150 nan 0.000 0.476 249 N N -1.660 117.011 118.700 -0.049 0.000 2.218 249 N HA 0.148 4.889 4.740 0.001 0.000 0.224 249 N C 0.108 175.625 175.510 0.012 0.000 1.248 249 N CA 0.004 53.039 53.050 -0.026 0.000 0.875 249 N CB 0.551 39.031 38.487 -0.011 0.000 1.165 249 N HN 0.292 nan 8.380 nan 0.000 0.485 250 R N 0.262 120.767 120.500 0.008 0.000 2.626 250 R HA 0.245 4.585 4.340 0.001 0.000 0.274 250 R C -1.479 174.804 176.300 -0.027 0.000 1.031 250 R CA -0.643 55.468 56.100 0.018 0.000 0.898 250 R CB 0.947 31.276 30.300 0.047 0.000 1.222 250 R HN 0.053 nan 8.270 nan 0.000 0.455 251 D N 1.153 121.533 120.400 -0.034 0.000 2.419 251 D HA 0.083 4.723 4.640 0.001 0.000 0.236 251 D C -0.120 176.075 176.300 -0.176 0.000 1.165 251 D CA 0.848 54.750 54.000 -0.163 0.000 0.882 251 D CB 1.280 42.074 40.800 -0.010 0.000 1.201 251 D HN 0.400 nan 8.370 nan 0.000 0.443 252 T N -0.504 113.831 114.554 -0.365 0.000 2.843 252 T HA 0.553 4.904 4.350 0.001 0.000 0.302 252 T C -1.407 173.091 174.700 -0.336 0.000 1.232 252 T CA -0.999 60.951 62.100 -0.250 0.000 1.009 252 T CB 1.021 69.794 68.868 -0.158 0.000 1.254 252 T HN 0.509 nan 8.240 nan 0.000 0.504 253 R N 2.075 122.453 120.500 -0.203 0.000 2.639 253 R HA 0.406 4.747 4.340 0.001 0.000 0.273 253 R C -3.171 172.897 176.300 -0.386 0.000 1.732 253 R CA -1.757 54.245 56.100 -0.163 0.000 1.586 253 R CB 0.650 30.990 30.300 0.067 0.000 1.263 253 R HN 0.304 nan 8.270 nan 0.000 0.615 254 P HA 0.059 nan 4.420 nan 0.000 0.269 254 P C -1.106 175.393 177.300 -1.334 0.000 1.215 254 P CA 0.064 62.526 63.100 -1.063 0.000 0.780 254 P CB 0.463 31.445 31.700 -1.195 0.000 0.898 255 H N 0.903 119.306 119.070 -1.111 0.000 3.099 255 H HA 0.444 5.001 4.556 0.001 0.000 0.342 255 H C -1.776 173.336 175.328 -0.359 0.000 1.054 255 H CA -0.819 54.806 56.048 -0.704 0.000 1.328 255 H CB 0.624 30.241 29.762 -0.241 0.000 1.876 255 H HN 0.177 nan 8.280 nan 0.000 0.495 256 L N 7.011 128.046 121.223 -0.313 0.000 2.270 256 L HA 0.396 4.736 4.340 0.001 0.000 0.286 256 L C -0.822 176.059 176.870 0.017 0.000 1.059 256 L CA -0.145 54.727 54.840 0.054 0.000 0.839 256 L CB -0.148 41.930 42.059 0.031 0.000 1.221 256 L HN 0.597 nan 8.230 nan 0.000 0.431 257 I N 6.243 127.016 120.570 0.340 0.000 2.581 257 I HA 0.242 4.412 4.170 0.001 0.000 0.285 257 I C 1.441 177.666 176.117 0.181 0.000 1.129 257 I CA 0.841 62.344 61.300 0.338 0.000 1.397 257 I CB 0.013 38.202 38.000 0.316 0.000 1.399 257 I HN 0.894 nan 8.210 nan 0.000 0.537 258 G N 4.197 113.029 108.800 0.053 0.000 2.234 258 G HA2 -0.174 3.787 3.960 0.001 0.000 0.235 258 G HA3 -0.174 3.787 3.960 0.001 0.000 0.235 258 G C 0.373 175.301 174.900 0.047 0.000 0.997 258 G CA -0.175 44.879 45.100 -0.077 0.000 0.623 258 G HN 0.946 nan 8.290 nan 0.000 0.514 259 G N -1.301 107.489 108.800 -0.016 0.000 3.212 259 G HA2 0.761 4.722 3.960 0.001 0.000 0.188 259 G HA3 0.761 4.722 3.960 0.001 0.000 0.188 259 G C -0.662 173.586 174.900 -1.087 0.000 1.254 259 G CA -0.003 44.848 45.100 -0.414 0.000 0.957 259 G HN 0.675 nan 8.290 nan 0.000 0.596 260 H N -2.698 115.760 119.070 -1.021 0.000 2.928 260 H HA 0.556 5.112 4.556 0.001 0.000 0.285 260 H C -0.224 174.818 175.328 -0.478 0.000 1.438 260 H CA -0.237 55.512 56.048 -0.498 0.000 1.176 260 H CB 1.614 31.262 29.762 -0.189 0.000 1.864 260 H HN 0.793 nan 8.280 nan 0.000 0.567 261 G N 0.158 108.913 108.800 -0.074 0.000 2.716 261 G HA2 0.175 4.135 3.960 0.001 0.000 0.333 261 G HA3 0.175 4.135 3.960 0.001 0.000 0.333 261 G C -0.346 174.437 174.900 -0.196 0.000 1.168 261 G CA -0.384 44.495 45.100 -0.369 0.000 1.064 261 G HN 0.543 nan 8.290 nan 0.000 0.479 262 D N 1.126 121.520 120.400 -0.011 0.000 2.097 262 D HA -0.055 4.585 4.640 0.001 0.000 0.195 262 D C -0.129 175.838 176.300 -0.554 0.000 0.989 262 D CA 1.564 55.462 54.000 -0.170 0.000 0.827 262 D CB 0.119 40.926 40.800 0.011 0.000 0.966 262 D HN 0.497 nan 8.370 nan 0.000 0.456 263 Y N -0.711 119.475 120.300 -0.189 0.000 2.346 263 Y HA 0.453 5.003 4.550 0.001 0.000 0.332 263 Y C -0.500 175.056 175.900 -0.574 0.000 0.985 263 Y CA -0.883 56.946 58.100 -0.452 0.000 1.112 263 Y CB 2.274 40.376 38.460 -0.597 0.000 1.170 263 Y HN -0.412 nan 8.280 nan 0.000 0.447 264 V N 2.975 122.579 119.914 -0.518 0.000 2.443 264 V HA 0.205 4.325 4.120 0.001 0.000 0.293 264 V C -0.873 175.003 176.094 -0.365 0.000 1.021 264 V CA -1.129 60.887 62.300 -0.473 0.000 0.848 264 V CB 1.249 32.702 31.823 -0.617 0.000 0.998 264 V HN 0.774 nan 8.190 nan 0.000 0.424 265 W N 4.173 125.470 121.300 -0.004 0.000 2.290 265 W HA 0.310 4.971 4.660 0.001 0.000 0.408 265 W C 1.113 177.625 176.519 -0.011 0.000 0.966 265 W CA -0.215 57.147 57.345 0.027 0.000 1.579 265 W CB 0.428 29.943 29.460 0.092 0.000 1.662 265 W HN 0.814 nan 8.180 nan 0.000 0.341 266 A N 1.979 124.875 122.820 0.127 0.000 1.930 266 A HA -0.206 4.114 4.320 0.001 0.000 0.217 266 A C 2.150 179.815 177.584 0.136 0.000 1.175 266 A CA 2.284 54.412 52.037 0.152 0.000 0.627 266 A CB -0.727 18.374 19.000 0.169 0.000 0.815 266 A HN 0.494 nan 8.150 nan 0.000 0.443 267 T N -4.062 110.555 114.554 0.104 0.000 3.072 267 T HA 0.315 4.665 4.350 0.001 0.000 0.266 267 T C 1.500 176.173 174.700 -0.046 0.000 1.127 267 T CA 1.259 63.385 62.100 0.043 0.000 1.107 267 T CB -0.295 68.594 68.868 0.036 0.000 0.910 267 T HN 1.760 nan 8.240 nan 0.000 0.513 268 G N 1.127 109.911 108.800 -0.027 0.000 2.159 268 G HA2 -0.197 3.764 3.960 0.001 0.000 0.256 268 G HA3 -0.197 3.764 3.960 0.001 0.000 0.256 268 G C -0.125 174.446 174.900 -0.548 0.000 0.977 268 G CA 0.094 45.062 45.100 -0.219 0.000 0.652 268 G HN 0.627 nan 8.290 nan 0.000 0.531 269 K N -0.068 120.122 120.400 -0.351 0.000 2.358 269 K HA 0.574 4.894 4.320 0.001 0.000 0.260 269 K C 0.620 177.107 176.600 -0.188 0.000 0.956 269 K CA -1.148 54.888 56.287 -0.419 0.000 0.834 269 K CB 0.928 33.301 32.500 -0.211 0.000 1.102 269 K HN 0.113 nan 8.250 nan 0.000 0.431 270 F N 0.591 120.474 119.950 -0.112 0.000 2.407 270 F HA -0.088 4.440 4.527 0.001 0.000 0.299 270 F C 1.451 177.303 175.800 0.087 0.000 1.097 270 F CA 0.311 58.219 58.000 -0.153 0.000 1.422 270 F CB 0.156 38.981 39.000 -0.292 0.000 1.067 270 F HN 0.415 nan 8.300 nan 0.000 0.539 271 N N -0.419 118.411 118.700 0.217 0.000 2.463 271 N HA -0.020 4.720 4.740 0.001 0.000 0.181 271 N C 0.174 175.786 175.510 0.170 0.000 1.078 271 N CA 0.560 53.717 53.050 0.178 0.000 0.902 271 N CB -0.201 38.359 38.487 0.122 0.000 0.970 271 N HN -0.006 nan 8.380 nan 0.000 0.451 272 T N 3.368 118.038 114.554 0.194 0.000 2.728 272 T HA 0.283 4.633 4.350 0.001 0.000 0.296 272 T C -2.466 172.382 174.700 0.246 0.000 0.940 272 T CA -1.267 60.937 62.100 0.174 0.000 1.013 272 T CB 1.679 70.626 68.868 0.132 0.000 0.912 272 T HN -0.019 nan 8.240 nan 0.000 0.484 273 P HA 0.156 nan 4.420 nan 0.000 0.266 273 P C -2.337 174.961 177.300 -0.003 0.000 1.195 273 P CA -1.126 62.046 63.100 0.120 0.000 0.768 273 P CB -0.232 31.506 31.700 0.063 0.000 0.838 274 P HA 0.167 nan 4.420 nan 0.000 0.276 274 P C -0.625 176.511 177.300 -0.273 0.000 1.244 274 P CA -0.151 62.643 63.100 -0.511 0.000 0.801 274 P CB 0.735 31.656 31.700 -1.298 0.000 1.006 275 D N -0.231 120.023 120.400 -0.244 0.000 2.344 275 D HA 0.271 4.912 4.640 0.001 0.000 0.244 275 D C 0.116 176.268 176.300 -0.247 0.000 1.134 275 D CA 0.062 53.956 54.000 -0.176 0.000 0.930 275 D CB 0.891 41.628 40.800 -0.106 0.000 1.175 275 D HN 0.184 nan 8.370 nan 0.000 0.437 276 V N -2.313 117.469 119.914 -0.220 0.000 2.914 276 V HA 0.454 4.575 4.120 0.001 0.000 0.314 276 V C -0.389 175.564 176.094 -0.235 0.000 1.084 276 V CA -0.940 61.171 62.300 -0.315 0.000 0.963 276 V CB 2.036 33.646 31.823 -0.355 0.000 1.025 276 V HN 0.513 nan 8.190 nan 0.000 0.432 277 D N 0.030 120.270 120.400 -0.267 0.000 2.945 277 D HA -0.136 4.505 4.640 0.001 0.000 0.225 277 D C 0.181 176.427 176.300 -0.089 0.000 1.158 277 D CA 1.027 54.911 54.000 -0.194 0.000 0.805 277 D CB -0.780 39.910 40.800 -0.182 0.000 1.098 277 D HN 0.811 nan 8.370 nan 0.000 0.426 278 Q N 0.281 120.050 119.800 -0.052 0.000 2.313 278 Q HA 0.107 4.448 4.340 0.001 0.000 0.266 278 Q C 1.754 177.889 176.000 0.226 0.000 0.989 278 Q CA 0.320 56.173 55.803 0.084 0.000 0.890 278 Q CB 0.980 29.767 28.738 0.082 0.000 1.200 278 Q HN 0.617 nan 8.270 nan 0.000 0.396 279 E N 1.324 121.655 120.200 0.219 0.000 2.042 279 E HA 0.002 4.353 4.350 0.001 0.000 0.189 279 E C -0.330 176.372 176.600 0.170 0.000 0.974 279 E CA 0.655 57.170 56.400 0.192 0.000 0.806 279 E CB 0.330 30.142 29.700 0.187 0.000 0.769 279 E HN 0.366 nan 8.360 nan 0.000 0.451 280 T N 0.977 115.666 114.554 0.225 0.000 2.991 280 T HA 0.398 4.748 4.350 0.001 0.000 0.303 280 T C -1.378 173.454 174.700 0.219 0.000 1.015 280 T CA -0.860 61.286 62.100 0.077 0.000 1.007 280 T CB 0.855 69.720 68.868 -0.005 0.000 1.034 280 T HN 0.379 nan 8.240 nan 0.000 0.446 281 W N 2.037 123.365 121.300 0.047 0.000 2.594 281 W HA 0.875 5.535 4.660 0.001 0.000 0.365 281 W C -1.206 175.394 176.519 0.136 0.000 1.196 281 W CA -1.441 55.947 57.345 0.071 0.000 1.258 281 W CB 0.613 30.100 29.460 0.044 0.000 1.405 281 W HN 0.502 nan 8.180 nan 0.000 0.640 282 F N 1.878 121.938 119.950 0.183 0.000 2.539 282 F HA 0.611 5.138 4.527 0.001 0.000 0.318 282 F C -1.204 174.649 175.800 0.089 0.000 1.135 282 F CA -1.721 56.313 58.000 0.058 0.000 0.915 282 F CB 1.009 40.035 39.000 0.043 0.000 1.176 282 F HN 0.239 nan 8.300 nan 0.000 0.440 283 I N 8.458 128.677 120.570 -0.586 0.000 2.411 283 I HA 0.354 4.524 4.170 0.001 0.000 0.284 283 I C -2.281 173.439 176.117 -0.661 0.000 1.012 283 I CA -2.126 58.932 61.300 -0.403 0.000 1.119 283 I CB 1.870 39.761 38.000 -0.181 0.000 1.261 283 I HN 0.371 nan 8.210 nan 0.000 0.448 284 P HA 0.079 nan 4.420 nan 0.000 0.272 284 P C 0.213 177.442 177.300 -0.118 0.000 1.223 284 P CA -0.126 62.832 63.100 -0.237 0.000 0.784 284 P CB 0.630 32.344 31.700 0.023 0.000 0.923 285 G N 0.416 109.179 108.800 -0.061 0.000 2.265 285 G HA2 0.287 4.248 3.960 0.001 0.000 0.240 285 G HA3 0.287 4.248 3.960 0.001 0.000 0.240 285 G C 0.999 175.920 174.900 0.035 0.000 1.270 285 G CA 0.352 45.446 45.100 -0.011 0.000 0.901 285 G HN 0.906 nan 8.290 nan 0.000 0.507 286 G N -0.180 108.654 108.800 0.056 0.000 2.132 286 G HA2 0.285 4.246 3.960 0.001 0.000 0.228 286 G HA3 0.285 4.246 3.960 0.001 0.000 0.228 286 G C 0.297 175.336 174.900 0.232 0.000 1.000 286 G CA 0.636 45.841 45.100 0.175 0.000 0.693 286 G HN 2.101 nan 8.290 nan 0.000 0.515 287 A N -1.276 121.611 122.820 0.110 0.000 2.566 287 A HA 1.111 5.432 4.320 0.001 0.000 0.292 287 A C -0.120 177.494 177.584 0.050 0.000 1.112 287 A CA 0.219 52.311 52.037 0.092 0.000 0.707 287 A CB 1.338 20.366 19.000 0.048 0.000 1.302 287 A HN 2.097 nan 8.150 nan 0.000 0.409 288 A N -0.307 122.525 122.820 0.020 0.000 2.355 288 A HA 0.895 5.216 4.320 0.001 0.000 0.324 288 A C 0.175 177.772 177.584 0.021 0.000 1.117 288 A CA -0.030 52.031 52.037 0.039 0.000 0.785 288 A CB 1.419 20.425 19.000 0.010 0.000 1.254 288 A HN 2.094 nan 8.150 nan 0.000 0.453 289 G N -0.780 108.092 108.800 0.120 0.000 2.685 289 G HA2 0.815 4.775 3.960 0.001 0.000 0.298 289 G HA3 0.815 4.775 3.960 0.001 0.000 0.298 289 G C -0.726 174.307 174.900 0.222 0.000 1.277 289 G CA -0.132 45.062 45.100 0.158 0.000 0.986 289 G HN 1.752 nan 8.290 nan 0.000 0.487 290 A N -0.995 121.983 122.820 0.264 0.000 2.455 290 A HA 0.898 5.218 4.320 0.001 0.000 0.300 290 A C -0.406 177.375 177.584 0.328 0.000 1.040 290 A CA -0.036 52.195 52.037 0.322 0.000 0.697 290 A CB 1.610 20.808 19.000 0.330 0.000 1.265 290 A HN 2.054 nan 8.150 nan 0.000 0.407 291 A N 1.190 124.132 122.820 0.202 0.000 2.365 291 A HA 0.789 5.109 4.320 0.001 0.000 0.318 291 A C -1.332 176.376 177.584 0.207 0.000 1.091 291 A CA -0.407 51.627 52.037 -0.006 0.000 0.763 291 A CB 0.847 19.521 19.000 -0.543 0.000 1.248 291 A HN 1.357 nan 8.150 nan 0.000 0.442 292 F N 2.228 122.246 119.950 0.114 0.000 2.427 292 F HA 0.658 5.185 4.527 0.001 0.000 0.346 292 F C -1.134 174.757 175.800 0.152 0.000 1.120 292 F CA -0.480 57.637 58.000 0.195 0.000 1.033 292 F CB 1.253 40.444 39.000 0.318 0.000 1.126 292 F HN 0.578 nan 8.300 nan 0.000 0.462 293 Y N 3.746 123.955 120.300 -0.152 0.000 2.433 293 Y HA 0.426 4.976 4.550 0.001 0.000 0.337 293 Y C -0.941 174.779 175.900 -0.300 0.000 1.026 293 Y CA -1.016 56.962 58.100 -0.203 0.000 1.037 293 Y CB 1.816 40.016 38.460 -0.432 0.000 1.245 293 Y HN 0.528 nan 8.280 nan 0.000 0.443 294 T N 7.097 121.242 114.554 -0.682 0.000 2.733 294 T HA 0.350 4.701 4.350 0.001 0.000 0.294 294 T C -0.495 173.583 174.700 -1.036 0.000 0.956 294 T CA -0.202 61.553 62.100 -0.576 0.000 0.987 294 T CB -0.362 68.382 68.868 -0.207 0.000 0.920 294 T HN 0.370 nan 8.240 nan 0.000 0.470 295 F N 2.460 122.076 119.950 -0.555 0.000 2.529 295 F HA 0.126 4.653 4.527 0.001 0.000 0.365 295 F C 1.832 177.521 175.800 -0.185 0.000 1.102 295 F CA 0.206 57.998 58.000 -0.346 0.000 1.271 295 F CB 0.765 39.664 39.000 -0.168 0.000 1.120 295 F HN 0.534 nan 8.300 nan 0.000 0.579 296 Q N 1.180 121.048 119.800 0.113 0.000 2.211 296 Q HA 0.158 4.498 4.340 0.001 0.000 0.242 296 Q C -0.304 175.739 176.000 0.071 0.000 0.825 296 Q CA 0.200 56.035 55.803 0.054 0.000 0.951 296 Q CB 1.354 30.095 28.738 0.005 0.000 1.130 296 Q HN 0.610 nan 8.270 nan 0.000 0.496 297 Q N 1.123 121.055 119.800 0.220 0.000 2.372 297 Q HA 0.463 4.803 4.340 0.001 0.000 0.273 297 Q C -2.526 173.694 176.000 0.366 0.000 1.078 297 Q CA -1.810 54.084 55.803 0.151 0.000 0.806 297 Q CB 2.815 31.561 28.738 0.013 0.000 1.332 297 Q HN -0.011 nan 8.270 nan 0.000 0.435 298 P HA 0.550 nan 4.420 nan 0.000 0.278 298 P C -0.020 177.522 177.300 0.403 0.000 1.266 298 P CA 0.231 63.538 63.100 0.346 0.000 0.807 298 P CB 1.146 33.014 31.700 0.280 0.000 1.094 299 G N -0.128 108.861 108.800 0.315 0.000 2.373 299 G HA2 0.086 4.047 3.960 0.001 0.000 0.634 299 G HA3 0.086 4.047 3.960 0.001 0.000 0.634 299 G C -1.025 174.028 174.900 0.255 0.000 1.267 299 G CA -0.303 44.930 45.100 0.223 0.000 1.008 299 G HN 0.764 nan 8.290 nan 0.000 0.497 300 I N -1.467 119.183 120.570 0.134 0.000 2.396 300 I HA 0.800 4.971 4.170 0.001 0.000 0.292 300 I C -0.745 175.449 176.117 0.129 0.000 0.999 300 I CA -1.035 60.365 61.300 0.166 0.000 1.310 300 I CB 0.874 38.886 38.000 0.020 0.000 1.404 300 I HN 0.529 nan 8.210 nan 0.000 0.496 301 Y N 4.851 125.266 120.300 0.190 0.000 2.446 301 Y HA 0.771 5.322 4.550 0.001 0.000 0.338 301 Y C 0.364 176.433 175.900 0.282 0.000 1.055 301 Y CA -0.934 57.318 58.100 0.254 0.000 1.101 301 Y CB 1.988 40.661 38.460 0.356 0.000 1.221 301 Y HN 0.839 nan 8.280 nan 0.000 0.460 302 A N 2.668 125.736 122.820 0.413 0.000 2.305 302 A HA 0.524 4.845 4.320 0.001 0.000 0.322 302 A C -1.887 176.019 177.584 0.538 0.000 1.187 302 A CA -0.521 51.817 52.037 0.500 0.000 0.825 302 A CB 0.129 19.397 19.000 0.447 0.000 1.164 302 A HN 0.709 nan 8.150 nan 0.000 0.498 303 Y N 3.187 123.740 120.300 0.422 0.000 2.328 303 Y HA 0.523 5.074 4.550 0.001 0.000 0.337 303 Y C -0.255 175.835 175.900 0.316 0.000 0.966 303 Y CA -0.547 57.757 58.100 0.340 0.000 1.136 303 Y CB 1.485 40.169 38.460 0.374 0.000 1.170 303 Y HN 0.842 nan 8.280 nan 0.000 0.470 304 V N 3.304 123.116 119.914 -0.170 0.000 3.078 304 V HA 0.543 4.663 4.120 0.001 0.000 0.311 304 V C -1.017 174.985 176.094 -0.153 0.000 1.138 304 V CA -1.213 61.040 62.300 -0.079 0.000 1.007 304 V CB 1.978 33.659 31.823 -0.236 0.000 1.045 304 V HN 0.828 nan 8.190 nan 0.000 0.432 305 N N 1.714 120.393 118.700 -0.035 0.000 2.420 305 N HA 0.116 4.857 4.740 0.001 0.000 0.262 305 N C 0.354 175.771 175.510 -0.155 0.000 1.144 305 N CA 0.142 53.135 53.050 -0.096 0.000 0.952 305 N CB 0.238 38.681 38.487 -0.073 0.000 1.081 305 N HN 0.964 nan 8.380 nan 0.000 0.480 306 H N 3.155 122.110 119.070 -0.192 0.000 2.607 306 H HA 0.046 4.603 4.556 0.001 0.000 0.288 306 H C -0.309 174.951 175.328 -0.112 0.000 1.058 306 H CA 0.001 55.945 56.048 -0.174 0.000 1.178 306 H CB -0.081 29.549 29.762 -0.221 0.000 1.340 306 H HN 0.521 nan 8.280 nan 0.000 0.591 307 N N 1.488 120.185 118.700 -0.005 0.000 2.415 307 N HA -0.021 4.720 4.740 0.001 0.000 0.250 307 N C 1.023 176.472 175.510 -0.102 0.000 1.127 307 N CA -0.137 52.902 53.050 -0.018 0.000 0.945 307 N CB 0.362 38.840 38.487 -0.015 0.000 1.196 307 N HN 0.344 nan 8.380 nan 0.000 0.499 308 L N 3.773 124.939 121.223 -0.095 0.000 2.362 308 L HA -0.052 4.288 4.340 0.001 0.000 0.219 308 L C 1.881 178.750 176.870 -0.002 0.000 1.134 308 L CA 0.611 55.405 54.840 -0.077 0.000 0.807 308 L CB -0.103 41.953 42.059 -0.005 0.000 0.927 308 L HN 0.565 nan 8.230 nan 0.000 0.447 309 I N -0.253 120.302 120.570 -0.024 0.000 2.202 309 I HA -0.236 3.935 4.170 0.001 0.000 0.242 309 I C 2.376 178.445 176.117 -0.080 0.000 1.091 309 I CA 1.295 62.580 61.300 -0.025 0.000 1.368 309 I CB -0.270 37.717 38.000 -0.022 0.000 1.058 309 I HN 0.240 nan 8.210 nan 0.000 0.410 310 E N 1.072 121.202 120.200 -0.117 0.000 2.110 310 E HA -0.202 4.149 4.350 0.001 0.000 0.193 310 E C 2.345 178.779 176.600 -0.277 0.000 0.988 310 E CA 1.281 57.579 56.400 -0.170 0.000 0.804 310 E CB -0.173 29.437 29.700 -0.149 0.000 0.745 310 E HN 0.528 nan 8.360 nan 0.000 0.458 311 A N 0.503 123.101 122.820 -0.370 0.000 1.855 311 A HA -0.100 4.221 4.320 0.001 0.000 0.215 311 A C 1.679 178.842 177.584 -0.701 0.000 1.191 311 A CA 1.156 52.791 52.037 -0.671 0.000 0.613 311 A CB -0.447 17.976 19.000 -0.962 0.000 0.829 311 A HN 0.222 nan 8.150 nan 0.000 0.442 312 F N -1.436 118.441 119.950 -0.123 0.000 2.704 312 F HA 0.219 4.747 4.527 0.001 0.000 0.304 312 F C 2.186 177.938 175.800 -0.080 0.000 1.094 312 F CA 0.080 58.026 58.000 -0.090 0.000 1.275 312 F CB 0.607 39.560 39.000 -0.078 0.000 1.073 312 F HN 0.115 nan 8.300 nan 0.000 0.586 313 E N -0.296 119.921 120.200 0.029 0.000 2.256 313 E HA 0.133 4.484 4.350 0.001 0.000 0.198 313 E C 1.710 178.268 176.600 -0.069 0.000 0.908 313 E CA 0.548 56.943 56.400 -0.008 0.000 0.915 313 E CB 0.189 29.879 29.700 -0.016 0.000 0.890 313 E HN 0.235 nan 8.360 nan 0.000 0.484 314 L N -0.717 120.435 121.223 -0.118 0.000 2.554 314 L HA 0.270 4.611 4.340 0.001 0.000 0.225 314 L C 1.463 178.238 176.870 -0.158 0.000 1.104 314 L CA 1.169 55.914 54.840 -0.159 0.000 0.866 314 L CB 0.378 42.339 42.059 -0.164 0.000 1.047 314 L HN 0.306 nan 8.230 nan 0.000 0.468 315 G N -1.409 107.271 108.800 -0.200 0.000 2.260 315 G HA2 -0.154 3.807 3.960 0.001 0.000 0.179 315 G HA3 -0.154 3.807 3.960 0.001 0.000 0.179 315 G C 0.709 175.348 174.900 -0.434 0.000 1.002 315 G CA -0.083 44.882 45.100 -0.225 0.000 0.677 315 G HN 0.424 nan 8.290 nan 0.000 0.486 316 A N 0.346 122.817 122.820 -0.583 0.000 3.074 316 A HA 0.799 5.119 4.320 0.001 0.000 0.251 316 A C 0.773 177.759 177.584 -0.996 0.000 1.695 316 A CA 1.327 52.727 52.037 -1.062 0.000 1.343 316 A CB -0.821 17.715 19.000 -0.774 0.000 1.078 316 A HN 1.998 nan 8.150 nan 0.000 0.644 317 A N 0.265 122.680 122.820 -0.674 0.000 2.398 317 A HA 0.816 5.137 4.320 0.001 0.000 0.301 317 A C -0.200 177.426 177.584 0.069 0.000 1.041 317 A CA 0.166 52.075 52.037 -0.214 0.000 0.711 317 A CB 1.166 19.957 19.000 -0.347 0.000 1.240 317 A HN 1.606 nan 8.150 nan 0.000 0.420 318 A N 1.812 124.843 122.820 0.352 0.000 2.423 318 A HA 0.858 5.178 4.320 0.001 0.000 0.304 318 A C -0.703 177.044 177.584 0.273 0.000 1.104 318 A CA -0.560 51.603 52.037 0.210 0.000 0.757 318 A CB 0.900 20.053 19.000 0.254 0.000 1.313 318 A HN 0.968 nan 8.150 nan 0.000 0.423 319 H N -0.810 118.318 119.070 0.096 0.000 2.573 319 H HA 0.589 5.146 4.556 0.001 0.000 0.351 319 H C -1.623 173.699 175.328 -0.011 0.000 1.163 319 H CA -0.481 55.653 56.048 0.142 0.000 1.205 319 H CB 1.881 31.716 29.762 0.122 0.000 1.605 319 H HN 0.529 nan 8.280 nan 0.000 0.525 320 F N 1.307 121.398 119.950 0.236 0.000 2.458 320 F HA 0.327 4.855 4.527 0.001 0.000 0.336 320 F C -0.022 175.845 175.800 0.112 0.000 1.114 320 F CA -0.787 57.255 58.000 0.069 0.000 0.987 320 F CB 1.498 40.495 39.000 -0.005 0.000 1.130 320 F HN 0.234 nan 8.300 nan 0.000 0.458 321 K N 3.498 124.001 120.400 0.172 0.000 2.293 321 K HA 0.589 4.909 4.320 0.001 0.000 0.267 321 K C -1.280 175.368 176.600 0.081 0.000 1.010 321 K CA -0.595 55.778 56.287 0.142 0.000 0.875 321 K CB 1.899 34.452 32.500 0.089 0.000 1.106 321 K HN 0.302 nan 8.250 nan 0.000 0.450 322 V N 2.937 122.911 119.914 0.101 0.000 2.448 322 V HA 0.249 4.370 4.120 0.001 0.000 0.295 322 V C 0.291 176.434 176.094 0.081 0.000 1.025 322 V CA -0.827 61.468 62.300 -0.009 0.000 0.859 322 V CB 1.650 33.386 31.823 -0.145 0.000 0.988 322 V HN 0.889 nan 8.190 nan 0.000 0.431 323 T N 1.386 115.970 114.554 0.050 0.000 2.902 323 T HA 0.912 5.263 4.350 0.001 0.000 0.280 323 T C 0.294 175.046 174.700 0.087 0.000 0.992 323 T CA 0.145 62.290 62.100 0.075 0.000 1.015 323 T CB 1.779 70.681 68.868 0.058 0.000 1.044 323 T HN 1.730 nan 8.240 nan 0.000 0.520 324 G N 0.038 108.898 108.800 0.099 0.000 2.331 324 G HA2 0.138 4.099 3.960 0.001 0.000 0.402 324 G HA3 0.138 4.099 3.960 0.001 0.000 0.402 324 G C -1.402 173.576 174.900 0.129 0.000 1.275 324 G CA -0.842 44.319 45.100 0.101 0.000 1.003 324 G HN 0.957 nan 8.290 nan 0.000 0.500 325 E N 0.052 120.324 120.200 0.119 0.000 2.227 325 E HA 0.288 4.638 4.350 0.001 0.000 0.282 325 E C -0.157 176.551 176.600 0.180 0.000 1.015 325 E CA -0.846 55.639 56.400 0.142 0.000 0.823 325 E CB 0.790 30.549 29.700 0.098 0.000 1.081 325 E HN 0.535 nan 8.360 nan 0.000 0.396 326 W N 5.133 126.469 121.300 0.059 0.000 2.223 326 W HA 0.037 4.697 4.660 0.001 0.000 0.334 326 W C -0.444 176.110 176.519 0.058 0.000 1.334 326 W CA -0.025 57.357 57.345 0.062 0.000 1.246 326 W CB 0.710 30.200 29.460 0.049 0.000 1.184 326 W HN 0.472 nan 8.180 nan 0.000 0.563 327 N N 4.532 122.808 118.700 -0.705 0.000 2.501 327 N HA 0.032 4.773 4.740 0.001 0.000 0.245 327 N C 0.344 175.554 175.510 -0.500 0.000 0.974 327 N CA -0.036 52.742 53.050 -0.452 0.000 0.941 327 N CB 0.587 38.869 38.487 -0.343 0.000 1.122 327 N HN 0.391 nan 8.380 nan 0.000 0.507 328 D N 1.538 121.901 120.400 -0.063 0.000 2.317 328 D HA -0.126 4.515 4.640 0.001 0.000 0.211 328 D C 0.649 176.983 176.300 0.057 0.000 0.966 328 D CA 0.600 54.683 54.000 0.139 0.000 0.876 328 D CB 0.541 41.474 40.800 0.222 0.000 0.927 328 D HN 0.614 nan 8.370 nan 0.000 0.519 329 D N 0.891 121.285 120.400 -0.010 0.000 2.103 329 D HA -0.070 4.571 4.640 0.001 0.000 0.199 329 D C 2.321 178.607 176.300 -0.023 0.000 0.978 329 D CA 0.611 54.606 54.000 -0.008 0.000 0.829 329 D CB -0.057 40.733 40.800 -0.017 0.000 0.981 329 D HN 0.111 nan 8.370 nan 0.000 0.464 330 L N -1.025 120.149 121.223 -0.081 0.000 2.083 330 L HA 0.015 4.356 4.340 0.001 0.000 0.209 330 L C 1.207 178.057 176.870 -0.034 0.000 1.083 330 L CA 0.606 55.398 54.840 -0.079 0.000 0.752 330 L CB -0.132 41.839 42.059 -0.148 0.000 0.899 330 L HN 0.192 nan 8.230 nan 0.000 0.433 331 M N -1.394 118.191 119.600 -0.025 0.000 2.333 331 M HA 0.290 4.770 4.480 0.001 0.000 0.286 331 M C -1.489 175.031 176.300 0.368 0.000 1.113 331 M CA -0.095 55.299 55.300 0.156 0.000 0.959 331 M CB 2.307 35.040 32.600 0.221 0.000 1.776 331 M HN -0.264 nan 8.290 nan 0.000 0.492 332 T N 1.460 116.189 114.554 0.291 0.000 2.956 332 T HA 0.383 4.733 4.350 0.001 0.000 0.312 332 T C -1.386 173.407 174.700 0.154 0.000 1.151 332 T CA -0.351 61.918 62.100 0.282 0.000 1.024 332 T CB 1.898 70.897 68.868 0.218 0.000 1.140 332 T HN 0.641 nan 8.240 nan 0.000 0.473 333 S N 3.264 119.018 115.700 0.089 0.000 2.494 333 S HA 0.236 4.707 4.470 0.001 0.000 0.312 333 S C 1.504 176.123 174.600 0.031 0.000 1.121 333 S CA -0.639 57.581 58.200 0.034 0.000 1.068 333 S CB -0.405 62.781 63.200 -0.023 0.000 1.141 333 S HN 0.539 nan 8.310 nan 0.000 0.527 334 V N 4.903 124.840 119.914 0.039 0.000 2.407 334 V HA 0.012 4.133 4.120 0.001 0.000 0.248 334 V C 0.789 176.893 176.094 0.017 0.000 1.055 334 V CA 1.191 63.509 62.300 0.031 0.000 1.049 334 V CB -0.460 31.383 31.823 0.033 0.000 0.662 334 V HN 0.734 nan 8.190 nan 0.000 0.455 335 L N 0.383 121.613 121.223 0.011 0.000 2.471 335 L HA 0.755 5.095 4.340 0.001 0.000 0.263 335 L C 0.070 176.937 176.870 -0.005 0.000 0.985 335 L CA -0.473 54.369 54.840 0.003 0.000 0.868 335 L CB 0.804 42.865 42.059 0.004 0.000 1.203 335 L HN 0.054 nan 8.230 nan 0.000 0.429 336 A N 5.587 128.399 122.820 -0.013 0.000 2.507 336 A HA 0.472 4.793 4.320 0.001 0.000 0.235 336 A C -2.124 175.448 177.584 -0.019 0.000 1.070 336 A CA -0.644 51.379 52.037 -0.023 0.000 0.768 336 A CB -0.843 18.138 19.000 -0.033 0.000 1.011 336 A HN 0.665 nan 8.150 nan 0.000 0.502 337 P HA 0.106 nan 4.420 nan 0.000 0.259 337 P C -0.240 177.049 177.300 -0.018 0.000 1.163 337 P CA 1.119 64.207 63.100 -0.020 0.000 0.760 337 P CB 0.311 31.996 31.700 -0.025 0.000 0.762 338 S N 1.115 116.806 115.700 -0.014 0.000 2.595 338 S HA 0.646 5.117 4.470 0.001 0.000 0.270 338 S C 0.071 174.666 174.600 -0.010 0.000 1.145 338 S CA -0.637 57.556 58.200 -0.012 0.000 0.825 338 S CB 0.715 63.908 63.200 -0.011 0.000 1.107 338 S HN 0.516 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925