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 1uin_1_B DATA FIRST_RESID 4 DATA SEQUENCE PLIERYRNLL PVSEKTPVIS LLEGSTPLIP LKGPEEARKK GIRLYAKYEG DATA SEQUENCE LNPTGSFKDR GMTLAVSKAV EGGAQAVACA STGNTAASAA AYAARAGILA DATA SEQUENCE IVVLPAGXVA LGKVAQSLVH GARIVQVEGN FDDALRLTQK LTEAFPVALV DATA SEQUENCE NSVNPHRLEG QKTLAFEVVD ELGDAPHYHA LPVGNAGNIT AHWMGYKAYH DATA SEQUENCE ALGKAKRLPR MLGFQAAGAA PLVLGRPVER PETLATAIRI GNPASWQGAV DATA SEQUENCE RAKEESGGVI EAVTDEEILF AYRYLAREEG IFCEPASAAA MAGVFKLLRE DATA SEQUENCE GRLEPESTVV LTLTGHGLKD PATAERVAEL PPPVPARLEA VAAAAGL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.309 177.300 0.015 0.000 1.155 4 P CA 0.000 63.110 63.100 0.017 0.000 0.800 4 P CB 0.000 31.713 31.700 0.021 0.000 0.726 5 L N 1.713 122.966 121.223 0.050 0.000 2.021 5 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 5 L C 1.698 178.630 176.870 0.104 0.000 1.074 5 L CA 1.906 56.799 54.840 0.089 0.000 0.760 5 L CB -0.643 41.489 42.059 0.121 0.000 0.889 5 L HN 0.607 nan 8.230 nan 0.000 0.433 6 I N -0.777 119.840 120.570 0.078 0.000 2.454 6 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 6 I C 2.260 178.408 176.117 0.052 0.000 1.156 6 I CA 0.931 62.275 61.300 0.074 0.000 1.433 6 I CB -0.334 37.690 38.000 0.041 0.000 1.082 6 I HN 0.375 nan 8.210 nan 0.000 0.432 7 E N 0.360 120.568 120.200 0.014 0.000 2.086 7 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 7 E C 2.143 178.707 176.600 -0.061 0.000 0.975 7 E CA 0.519 56.911 56.400 -0.013 0.000 0.813 7 E CB -0.245 29.443 29.700 -0.020 0.000 0.768 7 E HN 0.421 nan 8.360 nan 0.000 0.457 8 R N 0.058 120.479 120.500 -0.131 0.000 2.091 8 R HA -0.147 4.192 4.340 -0.001 0.000 0.238 8 R C 0.753 176.773 176.300 -0.467 0.000 1.136 8 R CA 1.367 57.256 56.100 -0.351 0.000 0.959 8 R CB -0.004 29.989 30.300 -0.511 0.000 0.856 8 R HN 0.190 nan 8.270 nan 0.000 0.437 9 Y N -0.590 119.751 120.300 0.069 0.000 2.734 9 Y HA 0.254 4.804 4.550 -0.001 0.000 0.278 9 Y C 1.451 177.390 175.900 0.065 0.000 1.108 9 Y CA -0.644 57.507 58.100 0.085 0.000 1.211 9 Y CB 0.394 38.976 38.460 0.204 0.000 1.182 9 Y HN 0.028 nan 8.280 nan 0.000 0.547 10 R N 1.093 121.663 120.500 0.116 0.000 2.112 10 R HA -0.231 4.108 4.340 -0.001 0.000 0.242 10 R C 1.309 177.657 176.300 0.079 0.000 1.137 10 R CA 2.334 58.481 56.100 0.079 0.000 0.944 10 R CB -0.058 30.261 30.300 0.031 0.000 0.857 10 R HN 0.332 nan 8.270 nan 0.000 0.435 11 N N 0.289 119.029 118.700 0.067 0.000 2.520 11 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 11 N C 1.076 176.624 175.510 0.062 0.000 1.068 11 N CA 0.923 54.002 53.050 0.048 0.000 0.911 11 N CB 0.119 38.619 38.487 0.022 0.000 0.961 11 N HN 0.371 nan 8.380 nan 0.000 0.446 12 L N -0.032 121.257 121.223 0.109 0.000 2.728 12 L HA 0.325 4.665 4.340 -0.001 0.000 0.238 12 L C 0.069 177.038 176.870 0.166 0.000 1.143 12 L CA 0.077 54.991 54.840 0.123 0.000 0.937 12 L CB 0.292 42.406 42.059 0.092 0.000 1.225 12 L HN -0.087 nan 8.230 nan 0.000 0.507 13 L N 0.192 121.499 121.223 0.140 0.000 2.323 13 L HA 0.464 4.803 4.340 -0.001 0.000 0.265 13 L C -2.074 174.844 176.870 0.080 0.000 1.012 13 L CA -1.681 53.230 54.840 0.117 0.000 0.820 13 L CB 1.962 44.094 42.059 0.122 0.000 1.334 13 L HN -0.212 nan 8.230 nan 0.000 0.427 14 P HA 0.100 nan 4.420 nan 0.000 0.230 14 P C -0.863 176.445 177.300 0.013 0.000 1.791 14 P CA 0.101 63.240 63.100 0.064 0.000 1.020 14 P CB -0.132 31.645 31.700 0.129 0.000 1.977 15 V N -0.975 118.947 119.914 0.015 0.000 3.130 15 V HA 0.928 5.048 4.120 -0.001 0.000 0.310 15 V C -0.294 175.804 176.094 0.006 0.000 1.158 15 V CA -1.005 61.292 62.300 -0.005 0.000 1.029 15 V CB 1.956 33.777 31.823 -0.004 0.000 1.057 15 V HN 0.394 nan 8.190 nan 0.000 0.436 16 S N -0.130 115.569 115.700 -0.001 0.000 2.705 16 S HA 0.465 4.935 4.470 -0.001 0.000 0.280 16 S C 0.612 175.213 174.600 0.000 0.000 1.174 16 S CA 0.113 58.315 58.200 0.003 0.000 0.823 16 S CB 1.597 64.799 63.200 0.004 0.000 1.162 16 S HN 1.309 nan 8.310 nan 0.000 0.487 17 E N 1.166 121.366 120.200 0.001 0.000 2.331 17 E HA -0.172 4.177 4.350 -0.001 0.000 0.199 17 E C 0.870 177.470 176.600 -0.001 0.000 1.008 17 E CA 1.217 57.617 56.400 0.000 0.000 0.843 17 E CB -0.522 29.178 29.700 0.001 0.000 0.761 17 E HN 0.745 nan 8.360 nan 0.000 0.507 18 K N 0.533 120.932 120.400 -0.001 0.000 2.418 18 K HA 0.078 4.398 4.320 -0.001 0.000 0.195 18 K C 0.248 176.844 176.600 -0.006 0.000 1.035 18 K CA 0.505 56.791 56.287 -0.002 0.000 1.003 18 K CB 0.171 32.670 32.500 -0.001 0.000 0.793 18 K HN -0.015 nan 8.250 nan 0.000 0.494 19 T N 4.654 119.202 114.554 -0.010 0.000 2.737 19 T HA 0.127 4.476 4.350 -0.001 0.000 0.296 19 T C -2.313 172.380 174.700 -0.011 0.000 0.922 19 T CA -1.305 60.784 62.100 -0.018 0.000 1.079 19 T CB 0.864 69.715 68.868 -0.028 0.000 0.892 19 T HN 0.061 nan 8.240 nan 0.000 0.514 20 P HA 0.224 nan 4.420 nan 0.000 0.282 20 P C -0.611 176.691 177.300 0.002 0.000 1.274 20 P CA -0.426 62.673 63.100 -0.001 0.000 0.770 20 P CB 0.670 32.371 31.700 0.002 0.000 0.867 21 V N 5.726 125.645 119.914 0.008 0.000 2.387 21 V HA 0.094 4.213 4.120 -0.001 0.000 0.260 21 V C 0.792 176.907 176.094 0.034 0.000 1.054 21 V CA -0.164 62.147 62.300 0.018 0.000 0.967 21 V CB 0.082 31.915 31.823 0.018 0.000 1.036 21 V HN 0.400 nan 8.190 nan 0.000 0.481 22 I N 4.782 125.386 120.570 0.056 0.000 2.310 22 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 22 I C 0.341 176.561 176.117 0.173 0.000 1.073 22 I CA 0.564 61.922 61.300 0.096 0.000 1.216 22 I CB 0.738 38.810 38.000 0.120 0.000 1.415 22 I HN 0.621 nan 8.210 nan 0.000 0.480 23 S N 6.195 121.966 115.700 0.118 0.000 2.548 23 S HA 0.678 5.148 4.470 -0.001 0.000 0.286 23 S C 0.050 174.672 174.600 0.037 0.000 1.098 23 S CA -0.506 57.785 58.200 0.151 0.000 0.930 23 S CB 1.656 64.914 63.200 0.097 0.000 1.070 23 S HN 0.538 nan 8.310 nan 0.000 0.480 24 L N 4.186 125.425 121.223 0.027 0.000 2.910 24 L HA 0.482 4.822 4.340 -0.001 0.000 0.252 24 L C -0.040 176.829 176.870 -0.002 0.000 1.195 24 L CA -0.041 54.745 54.840 -0.090 0.000 1.003 24 L CB -0.133 41.757 42.059 -0.282 0.000 1.328 24 L HN 0.812 nan 8.230 nan 0.000 0.540 25 L N 0.929 122.178 121.223 0.044 0.000 3.717 25 L HA -0.216 4.123 4.340 -0.001 0.000 0.411 25 L C 0.858 177.765 176.870 0.062 0.000 1.233 25 L CA 0.043 54.910 54.840 0.045 0.000 0.917 25 L CB -1.234 40.837 42.059 0.020 0.000 1.902 25 L HN 0.497 nan 8.230 nan 0.000 0.894 26 E N 1.124 121.387 120.200 0.104 0.000 2.435 26 E HA 0.519 4.868 4.350 -0.001 0.000 0.254 26 E C 0.982 177.638 176.600 0.093 0.000 1.289 26 E CA 0.486 56.953 56.400 0.113 0.000 0.983 26 E CB 0.541 30.344 29.700 0.172 0.000 1.010 26 E HN 0.407 nan 8.360 nan 0.000 0.509 27 G N 0.004 108.859 108.800 0.091 0.000 2.693 27 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.226 27 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.226 27 G C -0.078 174.876 174.900 0.090 0.000 1.354 27 G CA 0.414 45.572 45.100 0.096 0.000 0.873 27 G HN 1.340 nan 8.290 nan 0.000 0.562 28 S N -0.807 114.954 115.700 0.103 0.000 3.559 28 S HA -0.157 4.313 4.470 -0.001 0.000 0.369 28 S C 0.878 175.530 174.600 0.088 0.000 0.987 28 S CA 2.501 60.756 58.200 0.092 0.000 1.187 28 S CB -2.122 61.118 63.200 0.068 0.000 0.914 28 S HN 2.320 nan 8.310 nan 0.000 0.480 29 T N -0.811 113.802 114.554 0.099 0.000 2.849 29 T HA 0.579 4.929 4.350 -0.001 0.000 0.284 29 T C -2.585 172.194 174.700 0.131 0.000 1.004 29 T CA -2.038 60.127 62.100 0.108 0.000 1.021 29 T CB 0.602 69.541 68.868 0.118 0.000 1.013 29 T HN -0.003 nan 8.240 nan 0.000 0.527 30 P HA 0.265 nan 4.420 nan 0.000 0.271 30 P C -0.932 176.482 177.300 0.190 0.000 1.216 30 P CA -0.578 62.626 63.100 0.174 0.000 0.771 30 P CB 0.267 32.093 31.700 0.209 0.000 0.864 31 L N 5.415 126.738 121.223 0.166 0.000 2.360 31 L HA 0.363 4.703 4.340 -0.001 0.000 0.265 31 L C -0.695 176.305 176.870 0.217 0.000 1.066 31 L CA -0.202 54.748 54.840 0.183 0.000 0.929 31 L CB -0.656 41.488 42.059 0.142 0.000 1.306 31 L HN 0.250 nan 8.230 nan 0.000 0.434 32 I N 6.880 127.554 120.570 0.172 0.000 2.379 32 I HA 0.237 4.407 4.170 -0.001 0.000 0.290 32 I C -1.822 174.329 176.117 0.056 0.000 1.063 32 I CA -1.610 59.753 61.300 0.105 0.000 1.351 32 I CB 0.718 38.733 38.000 0.025 0.000 1.410 32 I HN 0.440 nan 8.210 nan 0.000 0.505 33 P HA 0.134 nan 4.420 nan 0.000 0.276 33 P C -0.696 176.463 177.300 -0.235 0.000 1.253 33 P CA -0.441 62.471 63.100 -0.313 0.000 0.766 33 P CB 1.032 32.575 31.700 -0.261 0.000 0.845 34 L N 4.678 125.741 121.223 -0.266 0.000 2.417 34 L HA 0.155 4.494 4.340 -0.001 0.000 0.268 34 L C 1.924 178.717 176.870 -0.129 0.000 1.158 34 L CA 0.414 55.163 54.840 -0.151 0.000 0.819 34 L CB 0.051 42.049 42.059 -0.102 0.000 1.112 34 L HN 0.343 nan 8.230 nan 0.000 0.458 35 K N 1.261 121.617 120.400 -0.072 0.000 2.057 35 K HA 0.051 4.370 4.320 -0.001 0.000 0.206 35 K C 0.941 177.535 176.600 -0.010 0.000 1.050 35 K CA 1.095 57.356 56.287 -0.043 0.000 0.935 35 K CB 0.009 32.492 32.500 -0.030 0.000 0.715 35 K HN 0.866 nan 8.250 nan 0.000 0.439 36 G N 0.557 109.386 108.800 0.049 0.000 3.291 36 G HA2 0.269 4.229 3.960 -0.001 0.000 0.173 36 G HA3 0.269 4.229 3.960 -0.001 0.000 0.173 36 G C -2.728 172.178 174.900 0.010 0.000 1.099 36 G CA -0.698 44.441 45.100 0.065 0.000 0.794 36 G HN -0.113 nan 8.290 nan 0.000 0.651 37 P HA 0.301 nan 4.420 nan 0.000 0.286 37 P C 0.914 178.240 177.300 0.042 0.000 1.293 37 P CA 0.786 63.909 63.100 0.039 0.000 0.770 37 P CB 0.469 32.125 31.700 -0.073 0.000 1.206 38 E N 0.022 120.269 120.200 0.079 0.000 2.085 38 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 38 E C 1.773 178.389 176.600 0.026 0.000 0.994 38 E CA 1.985 58.416 56.400 0.050 0.000 0.801 38 E CB -1.527 28.208 29.700 0.059 0.000 0.743 38 E HN 0.615 nan 8.360 nan 0.000 0.453 39 E N 0.181 120.400 120.200 0.032 0.000 2.130 39 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 39 E C 2.209 178.799 176.600 -0.016 0.000 0.998 39 E CA 1.490 57.897 56.400 0.013 0.000 0.806 39 E CB -0.279 29.442 29.700 0.035 0.000 0.738 39 E HN 0.598 nan 8.360 nan 0.000 0.459 40 A N 0.650 123.449 122.820 -0.035 0.000 1.878 40 A HA -0.057 4.263 4.320 -0.001 0.000 0.213 40 A C 2.001 179.568 177.584 -0.029 0.000 1.192 40 A CA 0.980 52.986 52.037 -0.052 0.000 0.619 40 A CB -0.199 18.749 19.000 -0.086 0.000 0.837 40 A HN 0.053 nan 8.150 nan 0.000 0.446 41 R N -0.103 120.387 120.500 -0.017 0.000 2.105 41 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 41 R C 2.530 178.827 176.300 -0.004 0.000 1.135 41 R CA 1.883 57.977 56.100 -0.008 0.000 0.967 41 R CB -0.538 29.763 30.300 0.001 0.000 0.861 41 R HN 0.525 nan 8.270 nan 0.000 0.442 42 K N 1.904 122.302 120.400 -0.003 0.000 2.113 42 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 42 K C 1.677 178.274 176.600 -0.005 0.000 1.047 42 K CA 1.818 58.104 56.287 -0.002 0.000 0.928 42 K CB -0.455 32.044 32.500 -0.002 0.000 0.716 42 K HN 0.306 nan 8.250 nan 0.000 0.446 43 K N -1.350 119.044 120.400 -0.010 0.000 2.498 43 K HA 0.268 4.587 4.320 -0.001 0.000 0.207 43 K C 0.770 177.365 176.600 -0.008 0.000 1.033 43 K CA 0.206 56.486 56.287 -0.011 0.000 1.138 43 K CB 0.457 32.946 32.500 -0.018 0.000 0.860 43 K HN 0.482 nan 8.250 nan 0.000 0.490 44 G N 2.148 110.946 108.800 -0.004 0.000 2.212 44 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.267 44 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.267 44 G C 0.151 175.056 174.900 0.007 0.000 1.002 44 G CA 0.101 45.203 45.100 0.003 0.000 0.729 44 G HN 0.363 nan 8.290 nan 0.000 0.517 45 I N 1.065 121.633 120.570 -0.004 0.000 2.379 45 I HA 0.229 4.399 4.170 -0.001 0.000 0.290 45 I C 1.061 177.179 176.117 0.002 0.000 1.063 45 I CA -0.376 60.926 61.300 0.002 0.000 1.351 45 I CB 0.512 38.494 38.000 -0.029 0.000 1.410 45 I HN 0.043 nan 8.210 nan 0.000 0.505 46 R N 6.088 126.617 120.500 0.047 0.000 2.297 46 R HA 0.544 4.883 4.340 -0.001 0.000 0.308 46 R C -1.068 175.238 176.300 0.010 0.000 1.029 46 R CA -0.907 55.200 56.100 0.012 0.000 0.929 46 R CB 1.190 31.547 30.300 0.096 0.000 1.046 46 R HN 0.359 nan 8.270 nan 0.000 0.461 47 L N 3.677 124.811 121.223 -0.148 0.000 2.329 47 L HA 0.427 4.766 4.340 -0.001 0.000 0.279 47 L C -0.985 175.702 176.870 -0.304 0.000 1.014 47 L CA -0.459 54.314 54.840 -0.112 0.000 0.814 47 L CB 1.055 43.046 42.059 -0.113 0.000 1.257 47 L HN 0.442 nan 8.230 nan 0.000 0.424 48 Y N 1.255 121.551 120.300 -0.007 0.000 2.406 48 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 48 Y C 0.011 175.906 175.900 -0.008 0.000 0.975 48 Y CA -1.052 57.047 58.100 -0.000 0.000 1.056 48 Y CB 2.086 40.554 38.460 0.012 0.000 1.210 48 Y HN 0.581 nan 8.280 nan 0.000 0.448 49 A N 3.145 126.038 122.820 0.122 0.000 2.256 49 A HA 0.570 4.889 4.320 -0.001 0.000 0.317 49 A C -0.628 177.041 177.584 0.141 0.000 1.318 49 A CA -0.922 51.166 52.037 0.084 0.000 0.894 49 A CB 0.419 19.412 19.000 -0.012 0.000 1.165 49 A HN 0.553 nan 8.150 nan 0.000 0.525 50 K N 2.465 122.966 120.400 0.168 0.000 2.262 50 K HA 0.133 4.453 4.320 -0.001 0.000 0.288 50 K C -0.912 175.851 176.600 0.272 0.000 1.090 50 K CA -0.129 56.281 56.287 0.205 0.000 0.918 50 K CB -0.294 32.325 32.500 0.199 0.000 1.139 50 K HN 0.516 nan 8.250 nan 0.000 0.462 51 Y N 4.623 124.993 120.300 0.116 0.000 2.570 51 Y HA 0.090 4.639 4.550 -0.001 0.000 0.336 51 Y C 0.339 176.320 175.900 0.135 0.000 1.284 51 Y CA -0.396 57.773 58.100 0.114 0.000 1.761 51 Y CB 0.067 38.588 38.460 0.101 0.000 1.724 51 Y HN 0.670 nan 8.280 nan 0.000 0.455 52 E N 1.855 122.215 120.200 0.267 0.000 2.478 52 E HA -0.059 4.291 4.350 -0.001 0.000 0.198 52 E C 1.998 178.646 176.600 0.080 0.000 1.046 52 E CA 0.630 57.139 56.400 0.182 0.000 0.870 52 E CB 0.003 29.874 29.700 0.284 0.000 0.818 52 E HN 0.873 nan 8.360 nan 0.000 0.527 53 G N 0.555 109.332 108.800 -0.039 0.000 2.559 53 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.216 53 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.216 53 G C 1.278 176.080 174.900 -0.163 0.000 1.126 53 G CA -0.027 45.023 45.100 -0.084 0.000 0.778 53 G HN 0.212 nan 8.290 nan 0.000 0.543 54 L N 0.747 121.803 121.223 -0.278 0.000 2.688 54 L HA 0.224 4.563 4.340 -0.001 0.000 0.234 54 L C 0.476 177.310 176.870 -0.060 0.000 1.192 54 L CA -0.432 54.300 54.840 -0.181 0.000 0.984 54 L CB -0.366 41.576 42.059 -0.195 0.000 1.232 54 L HN 0.070 nan 8.230 nan 0.000 0.465 55 N N 0.707 119.395 118.700 -0.020 0.000 2.445 55 N HA 0.156 4.896 4.740 -0.001 0.000 0.264 55 N C -1.520 173.997 175.510 0.011 0.000 1.227 55 N CA -1.249 51.816 53.050 0.025 0.000 0.963 55 N CB 1.302 39.824 38.487 0.059 0.000 1.188 55 N HN -0.227 nan 8.380 nan 0.000 0.491 56 P HA -0.186 nan 4.420 nan 0.000 0.219 56 P C 1.022 178.321 177.300 -0.001 0.000 1.158 56 P CA 2.248 65.347 63.100 -0.001 0.000 0.895 56 P CB 0.062 31.751 31.700 -0.019 0.000 0.792 57 T N -6.446 108.122 114.554 0.025 0.000 3.069 57 T HA 0.433 4.783 4.350 -0.001 0.000 0.252 57 T C 1.273 175.982 174.700 0.015 0.000 1.053 57 T CA 0.339 62.458 62.100 0.031 0.000 0.964 57 T CB -0.319 68.575 68.868 0.044 0.000 1.005 57 T HN 0.276 nan 8.240 nan 0.000 0.532 58 G N 0.910 109.710 108.800 0.001 0.000 2.159 58 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.227 58 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.227 58 G C 0.100 175.019 174.900 0.032 0.000 0.986 58 G CA 0.202 45.306 45.100 0.005 0.000 0.651 58 G HN 1.614 nan 8.290 nan 0.000 0.523 59 S N -1.147 114.561 115.700 0.014 0.000 2.596 59 S HA 0.668 5.138 4.470 -0.001 0.000 0.270 59 S C 0.757 175.353 174.600 -0.006 0.000 1.155 59 S CA 0.019 58.224 58.200 0.009 0.000 0.827 59 S CB 0.783 63.925 63.200 -0.096 0.000 1.130 59 S HN 1.380 nan 8.310 nan 0.000 0.467 60 F N 1.163 121.145 119.950 0.053 0.000 2.333 60 F HA 0.216 4.743 4.527 -0.001 0.000 0.300 60 F C 1.787 177.599 175.800 0.021 0.000 1.083 60 F CA 0.900 58.928 58.000 0.046 0.000 1.395 60 F CB -0.670 38.373 39.000 0.072 0.000 1.056 60 F HN 0.594 nan 8.300 nan 0.000 0.529 61 K N 0.653 120.518 120.400 -0.891 0.000 2.286 61 K HA -0.202 4.118 4.320 -0.001 0.000 0.203 61 K C 1.355 177.801 176.600 -0.256 0.000 1.045 61 K CA 1.586 57.500 56.287 -0.621 0.000 0.935 61 K CB -0.528 31.622 32.500 -0.585 0.000 0.737 61 K HN 0.364 nan 8.250 nan 0.000 0.460 62 D N 0.503 120.815 120.400 -0.147 0.000 2.218 62 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 62 D C 1.815 178.010 176.300 -0.174 0.000 0.976 62 D CA 0.932 54.865 54.000 -0.112 0.000 0.853 62 D CB -0.041 40.838 40.800 0.131 0.000 0.939 62 D HN 0.223 nan 8.370 nan 0.000 0.481 63 R N 0.127 120.595 120.500 -0.052 0.000 2.081 63 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 63 R C 2.374 178.625 176.300 -0.081 0.000 1.131 63 R CA 1.387 57.472 56.100 -0.025 0.000 0.960 63 R CB -0.452 29.876 30.300 0.045 0.000 0.856 63 R HN 0.179 nan 8.270 nan 0.000 0.436 64 G N 0.208 108.960 108.800 -0.080 0.000 2.430 64 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 64 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 64 G C 1.299 176.100 174.900 -0.165 0.000 1.146 64 G CA 0.128 45.181 45.100 -0.079 0.000 0.793 64 G HN 0.095 nan 8.290 nan 0.000 0.537 65 M N 0.913 120.330 119.600 -0.305 0.000 2.132 65 M HA 0.028 4.507 4.480 -0.001 0.000 0.263 65 M C 2.594 178.530 176.300 -0.608 0.000 1.065 65 M CA 1.765 56.794 55.300 -0.452 0.000 1.122 65 M CB -0.814 31.428 32.600 -0.598 0.000 1.365 65 M HN 0.208 nan 8.290 nan 0.000 0.411 66 T N -0.417 113.675 114.554 -0.770 0.000 2.720 66 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 66 T C 1.670 176.263 174.700 -0.179 0.000 1.037 66 T CA 1.749 63.575 62.100 -0.458 0.000 1.144 66 T CB -0.282 68.487 68.868 -0.165 0.000 0.864 66 T HN 0.336 nan 8.240 nan 0.000 0.444 67 L N 0.984 122.118 121.223 -0.147 0.000 2.072 67 L HA 0.349 4.689 4.340 -0.001 0.000 0.205 67 L C 2.701 179.507 176.870 -0.107 0.000 1.079 67 L CA 1.941 56.724 54.840 -0.096 0.000 0.752 67 L CB -1.228 40.803 42.059 -0.047 0.000 0.906 67 L HN 0.290 nan 8.230 nan 0.000 0.436 68 A N -1.121 121.662 122.820 -0.062 0.000 1.902 68 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 68 A C 2.235 179.805 177.584 -0.024 0.000 1.181 68 A CA 2.037 54.078 52.037 0.007 0.000 0.623 68 A CB -1.040 17.970 19.000 0.018 0.000 0.818 68 A HN 0.287 nan 8.150 nan 0.000 0.443 69 V N -0.285 119.597 119.914 -0.054 0.000 2.379 69 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 69 V C 2.757 178.845 176.094 -0.011 0.000 1.044 69 V CA 2.164 64.457 62.300 -0.011 0.000 1.036 69 V CB -0.706 31.134 31.823 0.029 0.000 0.664 69 V HN 0.545 nan 8.190 nan 0.000 0.453 70 S N -0.352 115.329 115.700 -0.033 0.000 2.368 70 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 70 S C 2.067 176.626 174.600 -0.067 0.000 1.030 70 S CA 1.203 59.383 58.200 -0.034 0.000 0.999 70 S CB -0.234 62.943 63.200 -0.039 0.000 0.844 70 S HN 0.452 nan 8.310 nan 0.000 0.459 71 K N 1.715 122.034 120.400 -0.136 0.000 2.103 71 K HA 0.164 4.483 4.320 -0.001 0.000 0.204 71 K C 2.327 178.892 176.600 -0.059 0.000 1.052 71 K CA 1.090 57.267 56.287 -0.184 0.000 0.945 71 K CB -0.851 31.333 32.500 -0.526 0.000 0.722 71 K HN 0.342 nan 8.250 nan 0.000 0.443 72 A N 1.215 124.026 122.820 -0.016 0.000 1.883 72 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 72 A C 2.494 180.087 177.584 0.016 0.000 1.186 72 A CA 1.851 53.903 52.037 0.024 0.000 0.624 72 A CB -0.773 18.247 19.000 0.033 0.000 0.822 72 A HN 0.065 nan 8.150 nan 0.000 0.444 73 V N 0.035 119.953 119.914 0.007 0.000 2.515 73 V HA -0.247 3.873 4.120 -0.001 0.000 0.250 73 V C 2.464 178.561 176.094 0.005 0.000 1.058 73 V CA 2.173 64.479 62.300 0.010 0.000 1.064 73 V CB -0.708 31.122 31.823 0.010 0.000 0.675 73 V HN 0.777 nan 8.190 nan 0.000 0.461 74 E N 0.528 120.724 120.200 -0.007 0.000 2.153 74 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 74 E C 2.065 178.668 176.600 0.004 0.000 0.988 74 E CA 1.285 57.681 56.400 -0.007 0.000 0.811 74 E CB -0.287 29.398 29.700 -0.024 0.000 0.746 74 E HN 0.603 nan 8.360 nan 0.000 0.466 75 G N -0.788 108.019 108.800 0.012 0.000 2.985 75 G HA2 0.159 4.119 3.960 -0.001 0.000 0.209 75 G HA3 0.159 4.119 3.960 -0.001 0.000 0.209 75 G C 0.950 175.863 174.900 0.022 0.000 1.165 75 G CA 0.216 45.329 45.100 0.022 0.000 0.776 75 G HN 0.465 nan 8.290 nan 0.000 0.541 76 G N -0.853 107.959 108.800 0.020 0.000 2.143 76 G HA2 0.093 4.053 3.960 -0.001 0.000 0.248 76 G HA3 0.093 4.053 3.960 -0.001 0.000 0.248 76 G C 0.578 175.495 174.900 0.028 0.000 0.991 76 G CA 0.204 45.317 45.100 0.021 0.000 0.689 76 G HN 1.391 nan 8.290 nan 0.000 0.522 77 A N -0.342 122.497 122.820 0.031 0.000 2.540 77 A HA 0.500 4.820 4.320 -0.001 0.000 0.239 77 A C 1.363 178.969 177.584 0.037 0.000 1.061 77 A CA 0.970 53.030 52.037 0.039 0.000 0.758 77 A CB 0.323 19.347 19.000 0.040 0.000 0.991 77 A HN 0.368 nan 8.150 nan 0.000 0.502 78 Q N 0.079 119.905 119.800 0.043 0.000 2.392 78 Q HA 0.364 4.704 4.340 -0.001 0.000 0.203 78 Q C 0.374 176.392 176.000 0.031 0.000 0.917 78 Q CA 1.114 56.939 55.803 0.037 0.000 0.939 78 Q CB 0.221 28.986 28.738 0.044 0.000 1.063 78 Q HN 1.000 nan 8.270 nan 0.000 0.516 79 A N -0.284 122.557 122.820 0.034 0.000 2.544 79 A HA 0.591 4.910 4.320 -0.001 0.000 0.291 79 A C -1.191 176.412 177.584 0.031 0.000 1.055 79 A CA -0.490 51.563 52.037 0.026 0.000 0.651 79 A CB 0.807 19.815 19.000 0.015 0.000 1.296 79 A HN 0.017 nan 8.150 nan 0.000 0.431 80 V N -2.406 117.524 119.914 0.026 0.000 2.864 80 V HA 1.044 5.164 4.120 -0.001 0.000 0.314 80 V C 0.011 176.118 176.094 0.021 0.000 1.073 80 V CA -0.216 62.100 62.300 0.027 0.000 0.956 80 V CB 1.135 32.974 31.823 0.027 0.000 1.023 80 V HN 2.546 nan 8.190 nan 0.000 0.435 81 A N 1.764 124.597 122.820 0.021 0.000 2.556 81 A HA 1.008 5.328 4.320 -0.001 0.000 0.294 81 A C -0.435 177.161 177.584 0.020 0.000 1.091 81 A CA -0.041 52.006 52.037 0.016 0.000 0.704 81 A CB 1.611 20.618 19.000 0.010 0.000 1.300 81 A HN 2.556 nan 8.150 nan 0.000 0.406 82 C N -1.260 118.053 119.300 0.022 0.000 3.170 82 C HA 0.874 5.333 4.460 -0.001 0.000 0.319 82 C C 0.186 175.201 174.990 0.041 0.000 1.260 82 C CA -0.043 58.993 59.018 0.031 0.000 1.374 82 C CB 1.118 28.877 27.740 0.031 0.000 1.739 82 C HN 2.021 nan 8.230 nan 0.000 0.479 83 A N 2.081 124.938 122.820 0.061 0.000 3.290 83 A HA 0.776 5.096 4.320 -0.001 0.000 0.297 83 A C 0.300 177.985 177.584 0.168 0.000 1.285 83 A CA 0.423 52.514 52.037 0.090 0.000 1.060 83 A CB -0.895 18.132 19.000 0.046 0.000 1.114 83 A HN 1.996 nan 8.150 nan 0.000 0.601 84 S N -1.024 114.744 115.700 0.114 0.000 2.588 84 S HA 0.769 5.238 4.470 -0.001 0.000 0.269 84 S C -0.234 174.399 174.600 0.056 0.000 1.157 84 S CA -0.053 58.208 58.200 0.101 0.000 0.824 84 S CB 1.124 64.377 63.200 0.090 0.000 1.126 84 S HN 0.858 nan 8.310 nan 0.000 0.464 85 T N -1.561 113.015 114.554 0.037 0.000 2.889 85 T HA 0.912 5.262 4.350 -0.001 0.000 0.278 85 T C 1.020 175.727 174.700 0.013 0.000 0.995 85 T CA 0.038 62.151 62.100 0.023 0.000 0.966 85 T CB 0.531 69.408 68.868 0.015 0.000 1.237 85 T HN 2.487 nan 8.240 nan 0.000 0.591 86 G N 1.197 110.004 108.800 0.010 0.000 2.499 86 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.232 86 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.232 86 G C 0.543 175.443 174.900 -0.001 0.000 1.251 86 G CA 0.237 45.339 45.100 0.004 0.000 0.917 86 G HN 0.778 nan 8.290 nan 0.000 0.580 87 N N 0.096 118.786 118.700 -0.018 0.000 2.166 87 N HA -0.064 4.675 4.740 -0.001 0.000 0.186 87 N C 2.354 177.828 175.510 -0.061 0.000 1.019 87 N CA 2.154 55.177 53.050 -0.044 0.000 0.856 87 N CB -0.751 37.687 38.487 -0.080 0.000 0.993 87 N HN 0.612 nan 8.380 nan 0.000 0.426 88 T N 0.863 115.384 114.554 -0.054 0.000 2.737 88 T HA -0.007 4.343 4.350 -0.001 0.000 0.265 88 T C 2.014 176.704 174.700 -0.016 0.000 1.038 88 T CA 1.311 63.381 62.100 -0.051 0.000 1.144 88 T CB -0.376 68.476 68.868 -0.027 0.000 0.866 88 T HN 0.333 nan 8.240 nan 0.000 0.434 89 A N 1.637 124.460 122.820 0.004 0.000 1.883 89 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 89 A C 2.652 180.255 177.584 0.032 0.000 1.186 89 A CA 2.034 54.084 52.037 0.022 0.000 0.624 89 A CB -1.224 17.793 19.000 0.028 0.000 0.822 89 A HN 0.509 nan 8.150 nan 0.000 0.444 90 A N -0.936 121.905 122.820 0.035 0.000 1.877 90 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 90 A C 2.520 180.127 177.584 0.037 0.000 1.186 90 A CA 2.321 54.398 52.037 0.066 0.000 0.620 90 A CB -1.057 17.982 19.000 0.065 0.000 0.822 90 A HN 0.605 nan 8.150 nan 0.000 0.443 91 S N -0.495 115.219 115.700 0.023 0.000 2.356 91 S HA -0.043 4.426 4.470 -0.001 0.000 0.223 91 S C 2.207 176.878 174.600 0.119 0.000 1.032 91 S CA 1.636 59.877 58.200 0.068 0.000 1.005 91 S CB -0.527 62.668 63.200 -0.009 0.000 0.867 91 S HN 0.837 nan 8.310 nan 0.000 0.449 92 A N 1.444 124.289 122.820 0.043 0.000 1.908 92 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 92 A C 2.483 180.095 177.584 0.046 0.000 1.181 92 A CA 1.997 54.061 52.037 0.045 0.000 0.627 92 A CB -1.447 17.564 19.000 0.018 0.000 0.818 92 A HN 0.781 nan 8.150 nan 0.000 0.445 93 A N -0.212 122.619 122.820 0.018 0.000 1.902 93 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 93 A C 2.516 180.020 177.584 -0.133 0.000 1.181 93 A CA 2.176 54.216 52.037 0.004 0.000 0.623 93 A CB -1.032 18.016 19.000 0.079 0.000 0.818 93 A HN 1.069 nan 8.150 nan 0.000 0.443 94 A N -1.428 121.156 122.820 -0.393 0.000 1.877 94 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 94 A C 2.086 179.401 177.584 -0.448 0.000 1.186 94 A CA 1.590 53.127 52.037 -0.833 0.000 0.620 94 A CB -0.802 17.647 19.000 -0.919 0.000 0.822 94 A HN 0.584 nan 8.150 nan 0.000 0.443 95 Y N -0.229 119.953 120.300 -0.198 0.000 2.373 95 Y HA 0.043 4.592 4.550 -0.001 0.000 0.293 95 Y C 2.824 178.679 175.900 -0.075 0.000 1.129 95 Y CA 0.636 58.670 58.100 -0.111 0.000 1.226 95 Y CB -0.370 38.041 38.460 -0.081 0.000 1.000 95 Y HN 0.335 nan 8.280 nan 0.000 0.549 96 A N 0.124 122.976 122.820 0.053 0.000 1.898 96 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 96 A C 2.447 180.033 177.584 0.003 0.000 1.181 96 A CA 1.735 53.792 52.037 0.032 0.000 0.620 96 A CB -1.193 17.823 19.000 0.028 0.000 0.819 96 A HN 0.379 nan 8.150 nan 0.000 0.442 97 A N -0.197 122.608 122.820 -0.026 0.000 1.877 97 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 97 A C 2.183 179.746 177.584 -0.035 0.000 1.186 97 A CA 2.183 54.210 52.037 -0.016 0.000 0.620 97 A CB -0.471 18.534 19.000 0.007 0.000 0.822 97 A HN 0.465 nan 8.150 nan 0.000 0.443 98 R N 0.188 120.637 120.500 -0.084 0.000 2.083 98 R HA -0.068 4.271 4.340 -0.001 0.000 0.237 98 R C 2.019 178.301 176.300 -0.029 0.000 1.137 98 R CA 2.065 58.115 56.100 -0.084 0.000 0.951 98 R CB -0.786 29.414 30.300 -0.168 0.000 0.851 98 R HN 0.400 nan 8.270 nan 0.000 0.434 99 A N -1.299 121.520 122.820 -0.002 0.000 2.119 99 A HA 0.251 4.571 4.320 -0.001 0.000 0.216 99 A C 1.435 179.026 177.584 0.010 0.000 1.152 99 A CA 0.876 52.922 52.037 0.015 0.000 0.708 99 A CB -0.482 18.540 19.000 0.035 0.000 0.805 99 A HN 0.626 nan 8.150 nan 0.000 0.460 100 G N -0.574 108.230 108.800 0.006 0.000 2.149 100 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.235 100 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.235 100 G C 0.139 175.046 174.900 0.012 0.000 1.018 100 G CA 0.396 45.501 45.100 0.008 0.000 0.728 100 G HN 1.363 nan 8.290 nan 0.000 0.508 101 I N -3.096 117.483 120.570 0.016 0.000 3.170 101 I HA 0.885 5.054 4.170 -0.001 0.000 0.312 101 I C 0.140 176.268 176.117 0.017 0.000 1.085 101 I CA -1.930 59.380 61.300 0.018 0.000 0.999 101 I CB 1.209 39.222 38.000 0.022 0.000 1.233 101 I HN -0.152 nan 8.210 nan 0.000 0.467 102 L N 2.521 123.754 121.223 0.015 0.000 2.395 102 L HA 0.645 4.985 4.340 -0.001 0.000 0.269 102 L C 0.282 177.162 176.870 0.015 0.000 1.133 102 L CA 0.078 54.925 54.840 0.012 0.000 0.812 102 L CB 0.991 43.051 42.059 0.003 0.000 1.125 102 L HN 0.765 nan 8.230 nan 0.000 0.452 103 A N 4.223 127.053 122.820 0.017 0.000 2.304 103 A HA 0.802 5.122 4.320 -0.001 0.000 0.314 103 A C -0.607 176.984 177.584 0.013 0.000 1.187 103 A CA -0.384 51.664 52.037 0.020 0.000 0.810 103 A CB 0.301 19.318 19.000 0.028 0.000 1.183 103 A HN 0.604 nan 8.150 nan 0.000 0.487 104 I N 2.768 123.342 120.570 0.007 0.000 2.378 104 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 104 I C -0.773 175.348 176.117 0.007 0.000 0.992 104 I CA -0.871 60.429 61.300 -0.001 0.000 1.154 104 I CB 2.037 40.026 38.000 -0.019 0.000 1.315 104 I HN 0.281 nan 8.210 nan 0.000 0.448 105 V N 7.227 127.147 119.914 0.009 0.000 2.350 105 V HA 0.306 4.426 4.120 -0.001 0.000 0.285 105 V C -0.060 176.044 176.094 0.017 0.000 1.014 105 V CA -0.674 61.637 62.300 0.019 0.000 0.831 105 V CB 1.733 33.571 31.823 0.025 0.000 1.000 105 V HN 0.400 nan 8.190 nan 0.000 0.433 106 V N 7.264 127.190 119.914 0.020 0.000 2.370 106 V HA 0.545 4.665 4.120 -0.001 0.000 0.279 106 V C -0.098 176.021 176.094 0.043 0.000 1.029 106 V CA -0.244 62.067 62.300 0.018 0.000 0.870 106 V CB 1.209 33.034 31.823 0.004 0.000 0.984 106 V HN 0.646 nan 8.190 nan 0.000 0.451 107 L N 5.863 127.112 121.223 0.043 0.000 2.350 107 L HA 0.607 4.946 4.340 -0.001 0.000 0.260 107 L C -2.695 174.211 176.870 0.060 0.000 1.015 107 L CA -2.236 52.644 54.840 0.068 0.000 0.821 107 L CB 2.689 44.782 42.059 0.058 0.000 1.370 107 L HN 0.342 nan 8.230 nan 0.000 0.416 108 P HA 0.086 nan 4.420 nan 0.000 0.269 108 P C -0.650 176.678 177.300 0.046 0.000 1.209 108 P CA -0.058 63.083 63.100 0.069 0.000 0.776 108 P CB 0.686 32.444 31.700 0.096 0.000 0.876 109 A N 2.474 125.315 122.820 0.034 0.000 2.327 109 A HA 0.630 4.949 4.320 -0.001 0.000 0.255 109 A C 0.780 178.379 177.584 0.024 0.000 1.099 109 A CA 0.693 52.744 52.037 0.024 0.000 0.801 109 A CB -0.886 18.125 19.000 0.018 0.000 1.062 109 A HN 0.819 nan 8.150 nan 0.000 0.496 113 A N 4.282 127.106 122.820 0.006 0.000 2.537 113 A HA 0.327 4.646 4.320 -0.001 0.000 0.260 113 A C 1.295 178.883 177.584 0.007 0.000 1.082 113 A CA 0.346 52.386 52.037 0.006 0.000 0.765 113 A CB 0.171 19.174 19.000 0.005 0.000 1.019 113 A HN 1.099 nan 8.150 nan 0.000 0.507 114 L N 3.100 124.327 121.223 0.007 0.000 2.270 114 L HA -0.204 4.135 4.340 -0.001 0.000 0.217 114 L C 2.334 179.208 176.870 0.007 0.000 1.107 114 L CA 1.688 56.531 54.840 0.006 0.000 0.772 114 L CB -0.190 41.872 42.059 0.004 0.000 0.902 114 L HN 0.893 nan 8.230 nan 0.000 0.439 115 G N -0.743 108.062 108.800 0.008 0.000 2.443 115 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.219 115 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.219 115 G C 1.588 176.494 174.900 0.010 0.000 1.131 115 G CA 0.410 45.516 45.100 0.010 0.000 0.775 115 G HN 0.351 nan 8.290 nan 0.000 0.547 116 K N -0.219 120.186 120.400 0.009 0.000 2.283 116 K HA 0.027 4.346 4.320 -0.001 0.000 0.202 116 K C 1.833 178.441 176.600 0.013 0.000 1.048 116 K CA 1.282 57.574 56.287 0.009 0.000 0.948 116 K CB 0.128 32.632 32.500 0.006 0.000 0.742 116 K HN 0.452 nan 8.250 nan 0.000 0.458 117 V N -5.232 114.691 119.914 0.014 0.000 3.337 117 V HA 0.373 4.492 4.120 -0.001 0.000 0.307 117 V C 1.461 177.565 176.094 0.016 0.000 1.505 117 V CA 0.264 62.575 62.300 0.018 0.000 1.072 117 V CB 0.432 32.266 31.823 0.019 0.000 0.929 117 V HN 0.025 nan 8.190 nan 0.000 0.455 118 A N 0.557 123.382 122.820 0.009 0.000 1.908 118 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 118 A C 2.163 179.743 177.584 -0.007 0.000 1.181 118 A CA 2.510 54.546 52.037 -0.001 0.000 0.627 118 A CB -0.521 18.476 19.000 -0.004 0.000 0.818 118 A HN 0.649 nan 8.150 nan 0.000 0.445 119 Q N 0.074 119.878 119.800 0.007 0.000 2.124 119 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 119 Q C 2.288 178.331 176.000 0.073 0.000 0.977 119 Q CA 2.060 57.872 55.803 0.015 0.000 0.850 119 Q CB -0.162 28.603 28.738 0.044 0.000 0.901 119 Q HN 0.830 nan 8.270 nan 0.000 0.429 120 S N -0.247 115.503 115.700 0.083 0.000 2.406 120 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 120 S C 1.936 176.587 174.600 0.085 0.000 1.020 120 S CA 0.541 58.810 58.200 0.115 0.000 0.965 120 S CB -0.399 62.844 63.200 0.071 0.000 0.798 120 S HN 0.391 nan 8.310 nan 0.000 0.488 121 L N 0.915 122.159 121.223 0.034 0.000 2.056 121 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 121 L C 2.779 179.641 176.870 -0.014 0.000 1.078 121 L CA 1.126 55.973 54.840 0.013 0.000 0.749 121 L CB -0.599 41.460 42.059 0.001 0.000 0.901 121 L HN 0.321 nan 8.230 nan 0.000 0.433 122 V N -0.739 119.134 119.914 -0.068 0.000 2.594 122 V HA -0.277 3.843 4.120 -0.001 0.000 0.253 122 V C 2.302 178.287 176.094 -0.182 0.000 1.069 122 V CA 1.620 63.834 62.300 -0.144 0.000 1.082 122 V CB -0.653 31.039 31.823 -0.217 0.000 0.680 122 V HN 0.487 nan 8.190 nan 0.000 0.469 123 H N -0.160 118.900 119.070 -0.015 0.000 2.551 123 H HA 0.237 4.793 4.556 -0.001 0.000 0.266 123 H C 1.839 177.158 175.328 -0.014 0.000 0.977 123 H CA 0.783 56.819 56.048 -0.020 0.000 1.163 123 H CB 0.364 30.114 29.762 -0.021 0.000 1.381 123 H HN 0.582 nan 8.280 nan 0.000 0.581 124 G N 0.332 109.177 108.800 0.075 0.000 2.144 124 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 124 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 124 G C 0.540 175.466 174.900 0.043 0.000 0.988 124 G CA 0.158 45.285 45.100 0.045 0.000 0.659 124 G HN 0.659 nan 8.290 nan 0.000 0.522 125 A N -0.209 122.644 122.820 0.055 0.000 2.507 125 A HA 0.582 4.902 4.320 -0.001 0.000 0.235 125 A C 0.789 178.387 177.584 0.022 0.000 1.070 125 A CA 1.006 53.067 52.037 0.040 0.000 0.768 125 A CB 0.219 19.248 19.000 0.047 0.000 1.011 125 A HN 0.886 nan 8.150 nan 0.000 0.502 126 R N 1.929 122.437 120.500 0.013 0.000 2.265 126 R HA 0.529 4.869 4.340 -0.001 0.000 0.328 126 R C -1.123 175.178 176.300 0.002 0.000 0.969 126 R CA -0.327 55.775 56.100 0.003 0.000 0.832 126 R CB 0.372 30.668 30.300 -0.007 0.000 1.139 126 R HN 0.707 nan 8.270 nan 0.000 0.457 127 I N 5.008 125.580 120.570 0.003 0.000 2.365 127 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 127 I C -0.502 175.614 176.117 -0.001 0.000 1.004 127 I CA -0.818 60.485 61.300 0.005 0.000 1.311 127 I CB 1.840 39.846 38.000 0.010 0.000 1.401 127 I HN 0.313 nan 8.210 nan 0.000 0.491 128 V N 6.546 126.459 119.914 -0.002 0.000 2.443 128 V HA 0.293 4.413 4.120 -0.001 0.000 0.293 128 V C -0.345 175.750 176.094 0.001 0.000 1.021 128 V CA -0.692 61.603 62.300 -0.008 0.000 0.848 128 V CB 1.547 33.358 31.823 -0.021 0.000 0.998 128 V HN 0.684 nan 8.190 nan 0.000 0.424 129 Q N 2.967 122.769 119.800 0.003 0.000 2.257 129 Q HA 0.671 5.011 4.340 -0.001 0.000 0.255 129 Q C -0.549 175.456 176.000 0.008 0.000 0.920 129 Q CA -0.561 55.248 55.803 0.010 0.000 0.927 129 Q CB 2.502 31.247 28.738 0.012 0.000 1.229 129 Q HN 0.775 nan 8.270 nan 0.000 0.433 130 V N -0.292 119.630 119.914 0.012 0.000 2.667 130 V HA 0.429 4.549 4.120 -0.001 0.000 0.308 130 V C -0.353 175.750 176.094 0.014 0.000 1.048 130 V CA -0.973 61.333 62.300 0.009 0.000 0.928 130 V CB 1.808 33.634 31.823 0.005 0.000 1.004 130 V HN 0.737 nan 8.190 nan 0.000 0.444 131 E N 2.920 123.127 120.200 0.011 0.000 1.856 131 E HA 0.591 4.941 4.350 -0.001 0.000 0.263 131 E C 0.365 176.974 176.600 0.015 0.000 1.137 131 E CA 0.369 56.777 56.400 0.014 0.000 1.007 131 E CB 0.477 30.183 29.700 0.011 0.000 1.117 131 E HN 1.107 nan 8.360 nan 0.000 0.438 132 G N 1.943 110.756 108.800 0.021 0.000 2.554 132 G HA2 0.124 4.083 3.960 -0.001 0.000 0.306 132 G HA3 0.124 4.083 3.960 -0.001 0.000 0.306 132 G C -1.028 173.895 174.900 0.038 0.000 1.320 132 G CA -0.925 44.189 45.100 0.023 0.000 0.800 132 G HN 0.478 nan 8.290 nan 0.000 0.481 133 N N -1.855 116.872 118.700 0.045 0.000 2.593 133 N HA 0.442 5.181 4.740 -0.001 0.000 0.304 133 N C 1.147 176.730 175.510 0.121 0.000 1.296 133 N CA -0.565 52.536 53.050 0.085 0.000 0.950 133 N CB 1.045 39.585 38.487 0.088 0.000 1.127 133 N HN 0.328 nan 8.380 nan 0.000 0.587 134 F N 0.621 120.579 119.950 0.013 0.000 2.134 134 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 134 F C 1.520 177.330 175.800 0.016 0.000 1.097 134 F CA 1.513 59.522 58.000 0.014 0.000 1.264 134 F CB -0.476 38.534 39.000 0.017 0.000 1.001 134 F HN 0.432 nan 8.300 nan 0.000 0.479 135 D N 0.162 120.450 120.400 -0.187 0.000 2.144 135 D HA -0.169 4.471 4.640 -0.001 0.000 0.200 135 D C 1.831 178.004 176.300 -0.212 0.000 0.978 135 D CA 1.414 55.236 54.000 -0.297 0.000 0.833 135 D CB -0.532 40.204 40.800 -0.106 0.000 0.961 135 D HN 0.345 nan 8.370 nan 0.000 0.470 136 D N 0.943 121.280 120.400 -0.105 0.000 2.117 136 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 136 D C 2.091 178.342 176.300 -0.081 0.000 0.987 136 D CA 1.180 55.139 54.000 -0.067 0.000 0.829 136 D CB -0.202 40.584 40.800 -0.023 0.000 0.961 136 D HN 0.126 nan 8.370 nan 0.000 0.460 137 A N 0.856 123.624 122.820 -0.088 0.000 1.877 137 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 137 A C 2.156 179.669 177.584 -0.118 0.000 1.186 137 A CA 1.058 53.055 52.037 -0.067 0.000 0.620 137 A CB -0.713 18.284 19.000 -0.005 0.000 0.822 137 A HN 0.235 nan 8.150 nan 0.000 0.443 138 L N 0.288 121.357 121.223 -0.257 0.000 2.027 138 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 138 L C 2.517 179.298 176.870 -0.149 0.000 1.074 138 L CA 2.488 57.176 54.840 -0.253 0.000 0.745 138 L CB -0.751 41.023 42.059 -0.476 0.000 0.898 138 L HN 0.521 nan 8.230 nan 0.000 0.433 139 R N -0.245 120.167 120.500 -0.146 0.000 2.103 139 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 139 R C 2.173 178.445 176.300 -0.046 0.000 1.142 139 R CA 2.152 58.202 56.100 -0.083 0.000 0.960 139 R CB -0.620 29.636 30.300 -0.073 0.000 0.858 139 R HN 0.508 nan 8.270 nan 0.000 0.439 140 L N 0.258 121.454 121.223 -0.044 0.000 2.156 140 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 140 L C 2.418 179.285 176.870 -0.005 0.000 1.095 140 L CA 1.512 56.342 54.840 -0.016 0.000 0.770 140 L CB -0.352 41.697 42.059 -0.017 0.000 0.914 140 L HN 0.219 nan 8.230 nan 0.000 0.439 141 T N -1.223 113.319 114.554 -0.021 0.000 2.821 141 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 141 T C 1.883 176.588 174.700 0.009 0.000 1.046 141 T CA 1.066 63.162 62.100 -0.006 0.000 1.139 141 T CB -0.063 68.797 68.868 -0.013 0.000 0.871 141 T HN 0.301 nan 8.240 nan 0.000 0.454 142 Q N 0.787 120.584 119.800 -0.004 0.000 2.020 142 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 142 Q C 2.396 178.411 176.000 0.026 0.000 0.982 142 Q CA 1.356 57.162 55.803 0.005 0.000 0.838 142 Q CB -0.055 28.675 28.738 -0.013 0.000 0.899 142 Q HN 0.412 nan 8.270 nan 0.000 0.423 143 K N 0.076 120.493 120.400 0.030 0.000 2.147 143 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 143 K C 2.005 178.673 176.600 0.113 0.000 1.049 143 K CA 0.756 57.075 56.287 0.052 0.000 0.936 143 K CB -0.129 32.399 32.500 0.047 0.000 0.722 143 K HN 0.108 nan 8.250 nan 0.000 0.446 144 L N 1.349 122.646 121.223 0.123 0.000 2.027 144 L HA -0.154 4.186 4.340 -0.001 0.000 0.206 144 L C 2.273 179.282 176.870 0.231 0.000 1.074 144 L CA 2.048 57.013 54.840 0.208 0.000 0.745 144 L CB -0.801 41.298 42.059 0.067 0.000 0.898 144 L HN 0.253 nan 8.230 nan 0.000 0.433 145 T N -3.818 110.808 114.554 0.120 0.000 3.113 145 T HA 0.061 4.411 4.350 -0.001 0.000 0.263 145 T C 1.651 176.400 174.700 0.081 0.000 1.143 145 T CA 1.044 63.203 62.100 0.099 0.000 1.090 145 T CB -0.570 68.333 68.868 0.058 0.000 0.922 145 T HN 0.513 nan 8.240 nan 0.000 0.521 146 E N 1.091 121.334 120.200 0.070 0.000 2.166 146 E HA 0.576 4.925 4.350 -0.001 0.000 0.192 146 E C 2.204 178.800 176.600 -0.008 0.000 0.967 146 E CA 0.769 57.185 56.400 0.027 0.000 0.840 146 E CB -0.860 28.848 29.700 0.014 0.000 0.795 146 E HN 0.735 nan 8.360 nan 0.000 0.470 147 A N -0.583 122.226 122.820 -0.018 0.000 1.943 147 A HA 0.497 4.817 4.320 -0.001 0.000 0.213 147 A C 0.692 178.055 177.584 -0.369 0.000 1.181 147 A CA 0.281 52.181 52.037 -0.228 0.000 0.653 147 A CB 0.065 18.852 19.000 -0.355 0.000 0.833 147 A HN 0.318 nan 8.150 nan 0.000 0.451 148 F N -0.428 119.524 119.950 0.003 0.000 2.450 148 F HA 0.431 4.958 4.527 -0.001 0.000 0.328 148 F C -1.878 173.926 175.800 0.007 0.000 1.068 148 F CA -2.526 55.477 58.000 0.004 0.000 1.007 148 F CB 0.756 39.758 39.000 0.004 0.000 1.251 148 F HN -0.089 nan 8.300 nan 0.000 0.492 149 P HA 0.091 nan 4.420 nan 0.000 0.231 149 P C -0.932 176.431 177.300 0.105 0.000 1.756 149 P CA 0.460 63.626 63.100 0.111 0.000 0.990 149 P CB -0.104 31.649 31.700 0.088 0.000 1.973 150 V N 1.256 121.236 119.914 0.110 0.000 2.577 150 V HA 0.587 4.706 4.120 -0.001 0.000 0.303 150 V C 0.314 176.448 176.094 0.067 0.000 1.042 150 V CA -1.127 61.221 62.300 0.080 0.000 0.872 150 V CB 1.971 33.840 31.823 0.078 0.000 0.998 150 V HN 0.339 nan 8.190 nan 0.000 0.423 151 A N 4.831 127.683 122.820 0.053 0.000 2.327 151 A HA 0.735 5.054 4.320 -0.001 0.000 0.283 151 A C -0.465 177.144 177.584 0.042 0.000 1.127 151 A CA -0.419 51.648 52.037 0.051 0.000 0.810 151 A CB 0.654 19.688 19.000 0.056 0.000 1.066 151 A HN 0.879 nan 8.150 nan 0.000 0.492 152 L N 3.732 124.977 121.223 0.037 0.000 2.278 152 L HA 0.376 4.716 4.340 -0.001 0.000 0.287 152 L C 0.283 177.169 176.870 0.026 0.000 1.072 152 L CA -0.411 54.446 54.840 0.028 0.000 0.819 152 L CB 1.287 43.360 42.059 0.023 0.000 1.176 152 L HN 0.653 nan 8.230 nan 0.000 0.435 153 V N 1.516 121.444 119.914 0.022 0.000 2.955 153 V HA 0.246 4.366 4.120 -0.001 0.000 0.379 153 V C 0.369 176.470 176.094 0.011 0.000 1.288 153 V CA -0.816 61.493 62.300 0.014 0.000 1.358 153 V CB -0.514 31.310 31.823 0.003 0.000 1.406 153 V HN 0.810 nan 8.190 nan 0.000 0.569 154 N N 0.716 119.428 118.700 0.021 0.000 2.366 154 N HA 0.134 4.874 4.740 -0.001 0.000 0.277 154 N C 1.510 177.040 175.510 0.033 0.000 1.275 154 N CA 0.256 53.324 53.050 0.031 0.000 0.964 154 N CB 0.737 39.250 38.487 0.043 0.000 1.167 154 N HN 0.350 nan 8.380 nan 0.000 0.568 155 S N -1.515 114.214 115.700 0.049 0.000 2.465 155 S HA -0.162 4.307 4.470 -0.001 0.000 0.241 155 S C 1.539 176.171 174.600 0.052 0.000 1.000 155 S CA 1.208 59.444 58.200 0.059 0.000 0.964 155 S CB -1.096 62.151 63.200 0.079 0.000 0.763 155 S HN 0.584 nan 8.310 nan 0.000 0.512 156 V N -1.217 118.722 119.914 0.041 0.000 3.647 156 V HA 0.278 4.398 4.120 -0.001 0.000 0.279 156 V C 0.621 176.717 176.094 0.004 0.000 1.314 156 V CA -0.397 61.920 62.300 0.029 0.000 1.125 156 V CB -1.221 30.622 31.823 0.033 0.000 0.907 156 V HN 0.420 nan 8.190 nan 0.000 0.434 157 N N 3.167 121.868 118.700 0.001 0.000 2.447 157 N HA 0.083 4.822 4.740 -0.001 0.000 0.263 157 N C -0.973 174.505 175.510 -0.053 0.000 1.226 157 N CA -0.882 52.153 53.050 -0.025 0.000 0.906 157 N CB 1.751 40.241 38.487 0.004 0.000 1.060 157 N HN 0.212 nan 8.380 nan 0.000 0.468 158 P HA -0.137 nan 4.420 nan 0.000 0.218 158 P C 0.688 177.920 177.300 -0.112 0.000 1.149 158 P CA 1.341 64.349 63.100 -0.152 0.000 0.817 158 P CB 0.115 31.674 31.700 -0.234 0.000 0.785 159 H N -0.143 118.925 119.070 -0.004 0.000 2.462 159 H HA 0.078 4.634 4.556 -0.001 0.000 0.292 159 H C 2.257 177.570 175.328 -0.026 0.000 1.049 159 H CA 0.882 56.922 56.048 -0.013 0.000 1.334 159 H CB -0.351 29.401 29.762 -0.015 0.000 1.404 159 H HN 0.188 nan 8.280 nan 0.000 0.544 160 R N 0.222 120.770 120.500 0.079 0.000 2.092 160 R HA -0.027 4.313 4.340 -0.001 0.000 0.231 160 R C 2.444 178.762 176.300 0.031 0.000 1.119 160 R CA 0.600 56.720 56.100 0.033 0.000 0.970 160 R CB -0.076 30.237 30.300 0.020 0.000 0.864 160 R HN 0.232 nan 8.270 nan 0.000 0.440 161 L N 0.584 121.823 121.223 0.027 0.000 2.056 161 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 161 L C 2.387 179.243 176.870 -0.025 0.000 1.078 161 L CA 1.200 56.049 54.840 0.014 0.000 0.749 161 L CB -0.471 41.596 42.059 0.013 0.000 0.901 161 L HN 0.168 nan 8.230 nan 0.000 0.433 162 E N 0.421 120.618 120.200 -0.006 0.000 2.058 162 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 162 E C 2.186 178.742 176.600 -0.075 0.000 0.997 162 E CA 1.495 57.880 56.400 -0.025 0.000 0.801 162 E CB -0.382 29.351 29.700 0.054 0.000 0.746 162 E HN 0.550 nan 8.360 nan 0.000 0.450 163 G N 1.253 110.033 108.800 -0.034 0.000 2.418 163 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 163 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 163 G C 1.492 176.330 174.900 -0.104 0.000 1.158 163 G CA 0.625 45.693 45.100 -0.054 0.000 0.771 163 G HN 0.261 nan 8.290 nan 0.000 0.545 164 Q N 0.302 120.060 119.800 -0.071 0.000 2.291 164 Q HA -0.044 4.296 4.340 -0.001 0.000 0.205 164 Q C 2.424 178.263 176.000 -0.269 0.000 0.970 164 Q CA 1.202 56.966 55.803 -0.064 0.000 0.876 164 Q CB -0.101 28.689 28.738 0.088 0.000 0.935 164 Q HN 0.706 nan 8.270 nan 0.000 0.455 165 K N 0.714 120.899 120.400 -0.358 0.000 2.283 165 K HA -0.113 4.207 4.320 -0.001 0.000 0.202 165 K C 1.791 177.740 176.600 -1.084 0.000 1.048 165 K CA 1.678 57.592 56.287 -0.621 0.000 0.948 165 K CB -0.320 31.850 32.500 -0.550 0.000 0.742 165 K HN 0.152 nan 8.250 nan 0.000 0.458 166 T N 0.009 114.019 114.554 -0.906 0.000 2.929 166 T HA -0.148 4.202 4.350 -0.001 0.000 0.271 166 T C 1.896 176.166 174.700 -0.718 0.000 1.085 166 T CA 0.942 62.435 62.100 -1.010 0.000 1.125 166 T CB -0.368 68.268 68.868 -0.386 0.000 0.874 166 T HN 0.319 nan 8.240 nan 0.000 0.494 167 L N 0.788 121.672 121.223 -0.566 0.000 2.042 167 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 167 L C 2.980 179.558 176.870 -0.487 0.000 1.076 167 L CA 1.656 56.245 54.840 -0.418 0.000 0.749 167 L CB -0.776 41.003 42.059 -0.466 0.000 0.893 167 L HN 0.395 nan 8.230 nan 0.000 0.432 168 A N -0.309 122.037 122.820 -0.791 0.000 1.902 168 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 168 A C 2.088 179.299 177.584 -0.622 0.000 1.181 168 A CA 1.697 53.201 52.037 -0.889 0.000 0.623 168 A CB -1.075 17.075 19.000 -1.418 0.000 0.818 168 A HN 0.537 nan 8.150 nan 0.000 0.443 169 F N -0.070 119.345 119.950 -0.893 0.000 2.069 169 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 169 F C 2.622 178.177 175.800 -0.408 0.000 1.113 169 F CA 1.329 58.632 58.000 -1.162 0.000 1.214 169 F CB -0.349 37.748 39.000 -1.505 0.000 0.978 169 F HN 0.310 nan 8.300 nan 0.000 0.474 170 E N 0.276 120.464 120.200 -0.019 0.000 2.058 170 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 170 E C 2.226 178.878 176.600 0.087 0.000 0.997 170 E CA 1.418 57.893 56.400 0.126 0.000 0.801 170 E CB -0.314 29.453 29.700 0.112 0.000 0.746 170 E HN 0.168 nan 8.360 nan 0.000 0.450 171 V N 0.842 120.775 119.914 0.031 0.000 2.332 171 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 171 V C 2.303 178.456 176.094 0.098 0.000 1.055 171 V CA 1.378 63.718 62.300 0.068 0.000 1.038 171 V CB -0.301 31.594 31.823 0.121 0.000 0.651 171 V HN 0.142 nan 8.190 nan 0.000 0.450 172 V N -0.050 119.952 119.914 0.148 0.000 2.358 172 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 172 V C 2.277 178.497 176.094 0.210 0.000 1.047 172 V CA 2.012 64.450 62.300 0.231 0.000 1.035 172 V CB -0.699 31.373 31.823 0.415 0.000 0.658 172 V HN 0.540 nan 8.190 nan 0.000 0.452 173 D N -0.186 120.365 120.400 0.252 0.000 2.133 173 D HA -0.210 4.430 4.640 -0.001 0.000 0.195 173 D C 2.174 178.545 176.300 0.118 0.000 0.997 173 D CA 1.656 55.781 54.000 0.209 0.000 0.840 173 D CB -0.046 40.901 40.800 0.244 0.000 0.947 173 D HN 0.570 nan 8.370 nan 0.000 0.452 174 E N -0.178 120.077 120.200 0.092 0.000 2.051 174 E HA -0.018 4.332 4.350 -0.001 0.000 0.189 174 E C 2.316 178.922 176.600 0.009 0.000 0.979 174 E CA 0.175 56.605 56.400 0.051 0.000 0.803 174 E CB 0.071 29.798 29.700 0.046 0.000 0.761 174 E HN 0.173 nan 8.360 nan 0.000 0.451 175 L N -0.828 120.379 121.223 -0.026 0.000 2.217 175 L HA 0.018 4.357 4.340 -0.001 0.000 0.211 175 L C 1.752 178.610 176.870 -0.019 0.000 1.107 175 L CA 0.934 55.725 54.840 -0.080 0.000 0.783 175 L CB -0.088 41.885 42.059 -0.145 0.000 0.919 175 L HN 0.514 nan 8.230 nan 0.000 0.442 176 G N -0.638 108.175 108.800 0.023 0.000 2.176 176 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.232 176 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.232 176 G C -0.134 174.786 174.900 0.033 0.000 0.986 176 G CA 0.227 45.344 45.100 0.028 0.000 0.643 176 G HN 0.389 nan 8.290 nan 0.000 0.522 177 D N -1.158 119.267 120.400 0.042 0.000 2.725 177 D HA 0.647 5.286 4.640 -0.001 0.000 0.292 177 D C -0.030 176.318 176.300 0.080 0.000 1.288 177 D CA 0.555 54.586 54.000 0.051 0.000 0.784 177 D CB 0.633 41.431 40.800 -0.003 0.000 1.308 177 D HN 0.932 nan 8.370 nan 0.000 0.429 178 A N 1.059 123.939 122.820 0.100 0.000 2.322 178 A HA 0.676 4.996 4.320 -0.001 0.000 0.269 178 A C -2.271 175.278 177.584 -0.059 0.000 1.094 178 A CA -0.799 51.322 52.037 0.140 0.000 0.807 178 A CB 0.266 19.354 19.000 0.146 0.000 1.047 178 A HN 0.389 nan 8.150 nan 0.000 0.487 179 P HA 0.148 nan 4.420 nan 0.000 0.276 179 P C 0.123 177.301 177.300 -0.203 0.000 1.252 179 P CA -0.129 62.903 63.100 -0.114 0.000 0.802 179 P CB 0.517 32.218 31.700 0.001 0.000 1.035 180 H N -0.244 118.805 119.070 -0.036 0.000 2.389 180 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 180 H C 0.133 175.213 175.328 -0.412 0.000 1.081 180 H CA 1.607 57.517 56.048 -0.230 0.000 1.345 180 H CB -0.071 29.576 29.762 -0.191 0.000 1.393 180 H HN 0.453 nan 8.280 nan 0.000 0.520 181 Y N -1.217 119.152 120.300 0.114 0.000 2.524 181 Y HA 0.369 4.918 4.550 -0.001 0.000 0.347 181 Y C -0.507 175.450 175.900 0.095 0.000 1.005 181 Y CA -0.944 57.203 58.100 0.079 0.000 1.025 181 Y CB 1.902 40.413 38.460 0.085 0.000 1.275 181 Y HN 0.006 nan 8.280 nan 0.000 0.460 182 H N 1.010 120.192 119.070 0.187 0.000 3.013 182 H HA 0.784 5.339 4.556 -0.001 0.000 0.326 182 H C -1.298 174.112 175.328 0.137 0.000 0.973 182 H CA -0.655 55.495 56.048 0.171 0.000 1.369 182 H CB 0.780 30.658 29.762 0.193 0.000 1.598 182 H HN 0.904 nan 8.280 nan 0.000 0.518 183 A N 5.187 128.243 122.820 0.393 0.000 2.312 183 A HA 0.755 5.075 4.320 -0.001 0.000 0.328 183 A C -0.922 176.839 177.584 0.296 0.000 1.158 183 A CA -0.548 51.686 52.037 0.327 0.000 0.821 183 A CB 0.574 19.783 19.000 0.348 0.000 1.170 183 A HN 0.725 nan 8.150 nan 0.000 0.490 184 L N -1.281 120.043 121.223 0.169 0.000 2.838 184 L HA 0.775 5.115 4.340 -0.001 0.000 0.266 184 L C -3.269 173.629 176.870 0.045 0.000 1.040 184 L CA -2.175 52.688 54.840 0.038 0.000 0.906 184 L CB 1.714 43.627 42.059 -0.243 0.000 1.501 184 L HN 0.361 nan 8.230 nan 0.000 0.407 185 P HA 0.467 nan 4.420 nan 0.000 0.278 185 P C -1.335 175.939 177.300 -0.043 0.000 1.266 185 P CA -0.476 62.648 63.100 0.039 0.000 0.807 185 P CB 1.422 33.157 31.700 0.058 0.000 1.094 186 V N 0.798 120.693 119.914 -0.032 0.000 2.488 186 V HA 0.505 4.625 4.120 -0.001 0.000 0.293 186 V C 0.722 176.786 176.094 -0.050 0.000 1.027 186 V CA -0.021 62.233 62.300 -0.075 0.000 0.862 186 V CB 1.077 32.817 31.823 -0.138 0.000 1.008 186 V HN 0.814 nan 8.190 nan 0.000 0.428 187 G N 2.503 111.291 108.800 -0.019 0.000 2.534 187 G HA2 0.050 4.010 3.960 -0.001 0.000 0.224 187 G HA3 0.050 4.010 3.960 -0.001 0.000 0.224 187 G C 0.773 175.663 174.900 -0.017 0.000 1.822 187 G CA 0.166 45.262 45.100 -0.007 0.000 0.805 187 G HN 0.516 nan 8.290 nan 0.000 0.649 188 N N 0.917 119.631 118.700 0.023 0.000 2.412 188 N HA 0.151 4.891 4.740 -0.001 0.000 0.184 188 N C 1.473 176.993 175.510 0.016 0.000 1.101 188 N CA 0.896 53.968 53.050 0.036 0.000 0.881 188 N CB 0.667 39.199 38.487 0.074 0.000 0.969 188 N HN 0.540 nan 8.380 nan 0.000 0.459 189 A N -0.621 122.190 122.820 -0.015 0.000 2.979 189 A HA -0.191 4.128 4.320 -0.001 0.000 0.260 189 A C 1.690 179.271 177.584 -0.005 0.000 1.282 189 A CA 1.316 53.325 52.037 -0.047 0.000 0.971 189 A CB -2.237 16.706 19.000 -0.096 0.000 1.124 189 A HN 0.406 nan 8.150 nan 0.000 0.826 190 G N -0.270 108.557 108.800 0.046 0.000 2.408 190 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 190 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 190 G C 1.211 176.149 174.900 0.063 0.000 1.150 190 G CA 1.437 46.579 45.100 0.071 0.000 0.776 190 G HN 0.675 nan 8.290 nan 0.000 0.542 191 N N 0.647 119.369 118.700 0.037 0.000 2.084 191 N HA -0.046 4.694 4.740 -0.001 0.000 0.190 191 N C 2.114 177.549 175.510 -0.125 0.000 1.030 191 N CA 0.982 53.982 53.050 -0.084 0.000 0.849 191 N CB -0.290 37.939 38.487 -0.430 0.000 1.012 191 N HN 0.370 nan 8.380 nan 0.000 0.423 192 I N 0.015 120.463 120.570 -0.202 0.000 2.394 192 I HA -0.231 3.939 4.170 -0.001 0.000 0.251 192 I C 1.384 177.491 176.117 -0.016 0.000 1.136 192 I CA 1.137 62.310 61.300 -0.212 0.000 1.425 192 I CB -0.294 37.574 38.000 -0.220 0.000 1.079 192 I HN 0.106 nan 8.210 nan 0.000 0.425 193 T N 1.118 115.683 114.554 0.018 0.000 2.708 193 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 193 T C 1.949 176.722 174.700 0.122 0.000 1.037 193 T CA 1.437 63.591 62.100 0.090 0.000 1.146 193 T CB -0.380 68.528 68.868 0.068 0.000 0.865 193 T HN 0.558 nan 8.240 nan 0.000 0.435 194 A N 1.069 123.938 122.820 0.081 0.000 1.902 194 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 194 A C 1.990 179.568 177.584 -0.009 0.000 1.181 194 A CA 1.766 53.817 52.037 0.024 0.000 0.623 194 A CB -0.881 18.125 19.000 0.010 0.000 0.818 194 A HN 0.518 nan 8.150 nan 0.000 0.443 195 H N -2.001 117.000 119.070 -0.114 0.000 2.319 195 H HA -0.176 4.380 4.556 -0.001 0.000 0.299 195 H C 1.812 177.207 175.328 0.112 0.000 1.092 195 H CA 1.810 57.779 56.048 -0.132 0.000 1.302 195 H CB -0.342 29.323 29.762 -0.161 0.000 1.373 195 H HN 0.746 nan 8.280 nan 0.000 0.497 196 W N 0.655 122.022 121.300 0.111 0.000 2.358 196 W HA -0.235 4.425 4.660 -0.001 0.000 0.303 196 W C 1.855 178.422 176.519 0.080 0.000 1.208 196 W CA 1.008 58.433 57.345 0.133 0.000 1.274 196 W CB -0.111 29.384 29.460 0.059 0.000 1.138 196 W HN 0.221 nan 8.180 nan 0.000 0.515 197 M N 0.505 120.140 119.600 0.058 0.000 2.080 197 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 197 M C 2.394 178.601 176.300 -0.155 0.000 1.068 197 M CA 2.222 57.466 55.300 -0.093 0.000 1.109 197 M CB -1.252 31.316 32.600 -0.054 0.000 1.342 197 M HN 0.060 nan 8.290 nan 0.000 0.405 198 G N -0.927 107.710 108.800 -0.272 0.000 2.446 198 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 198 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 198 G C 1.217 175.990 174.900 -0.211 0.000 1.168 198 G CA 0.850 45.660 45.100 -0.483 0.000 0.771 198 G HN 0.424 nan 8.290 nan 0.000 0.551 199 Y N 0.822 121.068 120.300 -0.090 0.000 2.181 199 Y HA -0.041 4.508 4.550 -0.001 0.000 0.288 199 Y C 2.999 178.837 175.900 -0.103 0.000 1.146 199 Y CA 1.484 59.564 58.100 -0.033 0.000 1.164 199 Y CB 0.020 38.475 38.460 -0.007 0.000 0.982 199 Y HN 0.086 nan 8.280 nan 0.000 0.515 200 K N -0.053 120.227 120.400 -0.200 0.000 2.032 200 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 200 K C 2.402 179.022 176.600 0.035 0.000 1.048 200 K CA 1.178 57.334 56.287 -0.218 0.000 0.927 200 K CB -0.423 31.843 32.500 -0.391 0.000 0.712 200 K HN 0.284 nan 8.250 nan 0.000 0.441 201 A N 0.668 123.534 122.820 0.076 0.000 1.908 201 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 201 A C 1.975 179.687 177.584 0.213 0.000 1.181 201 A CA 1.399 53.530 52.037 0.156 0.000 0.627 201 A CB -0.746 18.412 19.000 0.264 0.000 0.818 201 A HN 0.283 nan 8.150 nan 0.000 0.445 202 Y N -0.310 120.030 120.300 0.068 0.000 2.352 202 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 202 Y C 2.376 178.278 175.900 0.004 0.000 1.136 202 Y CA 0.963 59.050 58.100 -0.022 0.000 1.227 202 Y CB -0.703 37.786 38.460 0.049 0.000 0.991 202 Y HN 0.660 nan 8.280 nan 0.000 0.545 203 H N -0.669 118.464 119.070 0.106 0.000 2.321 203 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 203 H C 2.105 177.418 175.328 -0.025 0.000 1.087 203 H CA 1.386 57.445 56.048 0.019 0.000 1.319 203 H CB -0.001 29.750 29.762 -0.018 0.000 1.379 203 H HN 0.266 nan 8.280 nan 0.000 0.501 204 A N 1.260 123.959 122.820 -0.201 0.000 2.024 204 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 204 A C 2.666 180.121 177.584 -0.215 0.000 1.164 204 A CA 1.116 53.014 52.037 -0.232 0.000 0.643 204 A CB -0.689 18.266 19.000 -0.075 0.000 0.806 204 A HN 0.483 nan 8.150 nan 0.000 0.451 205 L N -2.127 118.979 121.223 -0.194 0.000 2.375 205 L HA 0.139 4.478 4.340 -0.001 0.000 0.215 205 L C 1.842 178.566 176.870 -0.243 0.000 1.108 205 L CA 0.750 55.456 54.840 -0.223 0.000 0.830 205 L CB -0.055 41.821 42.059 -0.305 0.000 0.959 205 L HN 0.608 nan 8.230 nan 0.000 0.457 206 G N -0.517 108.135 108.800 -0.246 0.000 2.175 206 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 206 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 206 G C 1.068 175.858 174.900 -0.183 0.000 0.982 206 G CA 0.280 45.263 45.100 -0.196 0.000 0.641 206 G HN 0.151 nan 8.290 nan 0.000 0.527 207 K N 0.313 120.539 120.400 -0.291 0.000 2.097 207 K HA 0.270 4.589 4.320 -0.001 0.000 0.205 207 K C 1.470 178.020 176.600 -0.084 0.000 1.050 207 K CA 1.254 57.338 56.287 -0.339 0.000 0.938 207 K CB -0.135 31.773 32.500 -0.988 0.000 0.718 207 K HN 0.927 nan 8.250 nan 0.000 0.442 208 A N 1.817 124.657 122.820 0.034 0.000 2.260 208 A HA 0.257 4.576 4.320 -0.001 0.000 0.308 208 A C 0.216 177.867 177.584 0.112 0.000 1.254 208 A CA -0.388 51.741 52.037 0.154 0.000 0.874 208 A CB 0.484 19.664 19.000 0.301 0.000 1.153 208 A HN 0.080 nan 8.150 nan 0.000 0.527 209 K N 1.282 121.723 120.400 0.070 0.000 2.469 209 K HA 0.125 4.445 4.320 -0.001 0.000 0.201 209 K C 0.223 176.854 176.600 0.051 0.000 1.028 209 K CA 0.263 56.583 56.287 0.055 0.000 1.170 209 K CB 0.014 32.527 32.500 0.021 0.000 0.874 209 K HN 0.825 nan 8.250 nan 0.000 0.507 210 R N -1.068 119.464 120.500 0.053 0.000 2.709 210 R HA 0.269 4.608 4.340 -0.001 0.000 0.270 210 R C -1.823 174.475 176.300 -0.003 0.000 1.038 210 R CA -0.934 55.168 56.100 0.004 0.000 0.872 210 R CB 0.610 30.876 30.300 -0.057 0.000 1.259 210 R HN -0.182 nan 8.270 nan 0.000 0.473 211 L N 2.574 123.781 121.223 -0.027 0.000 2.313 211 L HA 0.591 4.931 4.340 -0.001 0.000 0.283 211 L C -2.044 174.801 176.870 -0.041 0.000 1.013 211 L CA -1.949 52.892 54.840 0.002 0.000 0.816 211 L CB 1.326 43.438 42.059 0.089 0.000 1.236 211 L HN 0.704 nan 8.230 nan 0.000 0.419 212 P HA 0.226 nan 4.420 nan 0.000 0.274 212 P C -0.625 176.594 177.300 -0.134 0.000 1.231 212 P CA -0.580 62.390 63.100 -0.217 0.000 0.790 212 P CB 0.945 32.419 31.700 -0.377 0.000 0.951 213 R N 2.004 122.406 120.500 -0.163 0.000 2.267 213 R HA 0.337 4.676 4.340 -0.001 0.000 0.319 213 R C 0.319 176.574 176.300 -0.074 0.000 1.067 213 R CA -0.554 55.458 56.100 -0.146 0.000 0.936 213 R CB 0.341 30.582 30.300 -0.098 0.000 1.006 213 R HN 0.438 nan 8.270 nan 0.000 0.452 214 M N 4.793 124.272 119.600 -0.202 0.000 2.162 214 M HA 0.204 4.683 4.480 -0.001 0.000 0.356 214 M C -0.349 175.859 176.300 -0.153 0.000 1.303 214 M CA -0.045 55.161 55.300 -0.156 0.000 1.116 214 M CB 0.478 32.905 32.600 -0.288 0.000 1.632 214 M HN 0.431 nan 8.290 nan 0.000 0.469 215 L N 3.367 124.537 121.223 -0.089 0.000 2.313 215 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 215 L C 0.705 177.312 176.870 -0.439 0.000 1.028 215 L CA -0.671 54.028 54.840 -0.234 0.000 0.871 215 L CB 1.049 43.121 42.059 0.022 0.000 1.242 215 L HN 0.784 nan 8.230 nan 0.000 0.434 216 G N 2.035 110.469 108.800 -0.609 0.000 2.389 216 G HA2 0.703 4.662 3.960 -0.001 0.000 0.317 216 G HA3 0.703 4.662 3.960 -0.001 0.000 0.317 216 G C -1.160 173.222 174.900 -0.863 0.000 1.137 216 G CA -0.216 44.567 45.100 -0.529 0.000 0.870 216 G HN 0.284 nan 8.290 nan 0.000 0.496 217 F N -0.374 119.529 119.950 -0.077 0.000 2.556 217 F HA 0.465 4.992 4.527 -0.000 0.000 0.314 217 F C 0.312 176.076 175.800 -0.060 0.000 1.106 217 F CA -0.758 57.207 58.000 -0.059 0.000 0.911 217 F CB 2.491 41.471 39.000 -0.032 0.000 1.190 217 F HN 0.273 nan 8.300 nan 0.000 0.448 218 Q N 1.313 121.179 119.800 0.110 0.000 2.399 218 Q HA 0.780 5.120 4.340 -0.001 0.000 0.276 218 Q C -0.811 175.221 176.000 0.053 0.000 1.098 218 Q CA -1.439 54.387 55.803 0.037 0.000 0.827 218 Q CB 2.757 31.473 28.738 -0.037 0.000 1.386 218 Q HN 0.775 nan 8.270 nan 0.000 0.443 219 A N 0.643 123.479 122.820 0.026 0.000 2.425 219 A HA 0.434 4.754 4.320 -0.001 0.000 0.249 219 A C 1.014 178.604 177.584 0.010 0.000 1.084 219 A CA 0.525 52.574 52.037 0.020 0.000 0.781 219 A CB 0.372 19.376 19.000 0.006 0.000 1.019 219 A HN 0.921 nan 8.150 nan 0.000 0.490 220 A N 2.541 125.368 122.820 0.012 0.000 1.948 220 A HA -0.014 4.306 4.320 -0.001 0.000 0.220 220 A C 2.010 179.594 177.584 -0.000 0.000 1.177 220 A CA 2.215 54.256 52.037 0.006 0.000 0.636 220 A CB -0.926 18.077 19.000 0.005 0.000 0.815 220 A HN 1.482 nan 8.150 nan 0.000 0.449 221 G N -2.046 106.753 108.800 -0.002 0.000 2.920 221 G HA2 0.370 4.330 3.960 -0.001 0.000 0.208 221 G HA3 0.370 4.330 3.960 -0.001 0.000 0.208 221 G C 0.463 175.358 174.900 -0.008 0.000 1.159 221 G CA 0.850 45.948 45.100 -0.005 0.000 0.784 221 G HN 1.207 nan 8.290 nan 0.000 0.535 222 A N -0.256 122.557 122.820 -0.012 0.000 3.453 222 A HA 0.698 5.017 4.320 -0.001 0.000 0.262 222 A C 0.339 177.902 177.584 -0.035 0.000 1.026 222 A CA 0.320 52.345 52.037 -0.020 0.000 0.938 222 A CB 0.233 19.219 19.000 -0.024 0.000 1.246 222 A HN 0.710 nan 8.150 nan 0.000 0.546 223 A N 1.635 124.434 122.820 -0.035 0.000 3.154 223 A HA 0.611 4.931 4.320 -0.001 0.000 0.310 223 A C -1.027 176.507 177.584 -0.084 0.000 1.093 223 A CA -0.941 51.060 52.037 -0.061 0.000 1.006 223 A CB -0.012 18.967 19.000 -0.036 0.000 1.084 223 A HN 0.350 nan 8.150 nan 0.000 0.549 224 P HA -0.219 nan 4.420 nan 0.000 0.216 224 P C 1.406 178.552 177.300 -0.257 0.000 1.153 224 P CA 1.043 64.080 63.100 -0.105 0.000 0.858 224 P CB 0.124 31.764 31.700 -0.100 0.000 0.789 225 L N -1.063 119.878 121.223 -0.469 0.000 2.362 225 L HA -0.068 4.272 4.340 -0.001 0.000 0.219 225 L C 2.480 179.214 176.870 -0.226 0.000 1.134 225 L CA 0.749 55.272 54.840 -0.527 0.000 0.807 225 L CB -0.401 41.309 42.059 -0.581 0.000 0.927 225 L HN -0.138 nan 8.230 nan 0.000 0.447 226 V N -1.282 118.542 119.914 -0.150 0.000 2.825 226 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 226 V C 1.888 177.965 176.094 -0.028 0.000 1.068 226 V CA 0.636 62.887 62.300 -0.081 0.000 1.088 226 V CB 0.149 31.934 31.823 -0.063 0.000 0.733 226 V HN 0.229 nan 8.190 nan 0.000 0.468 227 L N 0.759 121.978 121.223 -0.007 0.000 2.509 227 L HA 0.382 4.721 4.340 -0.001 0.000 0.222 227 L C 1.938 178.860 176.870 0.086 0.000 1.123 227 L CA 1.397 56.259 54.840 0.036 0.000 0.856 227 L CB -0.842 41.242 42.059 0.041 0.000 0.985 227 L HN 0.483 nan 8.230 nan 0.000 0.456 228 G N 0.291 109.174 108.800 0.139 0.000 2.162 228 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 228 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 228 G C 0.349 175.451 174.900 0.336 0.000 0.976 228 G CA 0.634 45.885 45.100 0.251 0.000 0.655 228 G HN 0.539 nan 8.290 nan 0.000 0.533 229 R N -1.570 119.139 120.500 0.349 0.000 2.710 229 R HA 0.735 5.074 4.340 -0.001 0.000 0.270 229 R C -3.391 173.140 176.300 0.384 0.000 1.021 229 R CA -2.093 54.189 56.100 0.304 0.000 0.889 229 R CB 0.086 30.467 30.300 0.134 0.000 1.243 229 R HN 0.049 nan 8.270 nan 0.000 0.464 230 P HA 0.089 nan 4.420 nan 0.000 0.269 230 P C -0.825 176.571 177.300 0.160 0.000 1.215 230 P CA -0.477 62.800 63.100 0.293 0.000 0.780 230 P CB 0.586 32.406 31.700 0.200 0.000 0.898 231 V N 1.385 121.372 119.914 0.123 0.000 2.384 231 V HA 0.336 4.455 4.120 -0.001 0.000 0.287 231 V C 1.409 177.540 176.094 0.061 0.000 1.020 231 V CA 0.225 62.567 62.300 0.070 0.000 0.850 231 V CB 0.605 32.452 31.823 0.040 0.000 0.987 231 V HN 0.660 nan 8.190 nan 0.000 0.436 232 E N 4.569 124.799 120.200 0.050 0.000 2.216 232 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 232 E C 1.118 177.735 176.600 0.028 0.000 0.988 232 E CA 0.837 57.264 56.400 0.045 0.000 0.834 232 E CB 0.065 29.790 29.700 0.041 0.000 0.772 232 E HN 0.806 nan 8.360 nan 0.000 0.479 233 R N 0.902 121.413 120.500 0.018 0.000 2.651 233 R HA 0.345 4.685 4.340 -0.001 0.000 0.282 233 R C -2.846 173.452 176.300 -0.003 0.000 1.565 233 R CA -1.683 54.420 56.100 0.005 0.000 1.661 233 R CB 0.372 30.676 30.300 0.006 0.000 1.189 233 R HN 0.052 nan 8.270 nan 0.000 0.621 234 P HA 0.059 nan 4.420 nan 0.000 0.271 234 P C -0.925 176.361 177.300 -0.024 0.000 1.220 234 P CA 0.086 63.174 63.100 -0.019 0.000 0.768 234 P CB 1.092 32.774 31.700 -0.031 0.000 0.848 235 E N 1.004 121.193 120.200 -0.018 0.000 2.292 235 E HA 0.609 4.959 4.350 -0.001 0.000 0.272 235 E C -0.786 175.804 176.600 -0.017 0.000 0.881 235 E CA -0.762 55.627 56.400 -0.018 0.000 0.754 235 E CB 2.347 32.039 29.700 -0.013 0.000 1.201 235 E HN 0.409 nan 8.360 nan 0.000 0.425 236 T N 0.628 115.170 114.554 -0.021 0.000 3.247 236 T HA 0.062 4.412 4.350 -0.001 0.000 0.395 236 T C -0.168 174.516 174.700 -0.027 0.000 1.772 236 T CA -0.602 61.486 62.100 -0.020 0.000 1.117 236 T CB 0.462 69.321 68.868 -0.016 0.000 1.626 236 T HN 0.497 nan 8.240 nan 0.000 0.481 237 L N 2.653 123.857 121.223 -0.032 0.000 2.362 237 L HA 0.594 4.934 4.340 -0.001 0.000 0.219 237 L C 1.632 178.470 176.870 -0.053 0.000 1.134 237 L CA 1.598 56.411 54.840 -0.044 0.000 0.807 237 L CB -0.596 41.429 42.059 -0.056 0.000 0.927 237 L HN 0.651 nan 8.230 nan 0.000 0.447 238 A N 0.065 122.859 122.820 -0.043 0.000 3.026 238 A HA 0.303 4.623 4.320 -0.001 0.000 0.272 238 A C 1.511 179.081 177.584 -0.023 0.000 1.782 238 A CA 0.267 52.283 52.037 -0.036 0.000 1.451 238 A CB -1.162 17.828 19.000 -0.017 0.000 1.081 238 A HN 0.446 nan 8.150 nan 0.000 0.611 239 T N 1.379 115.916 114.554 -0.029 0.000 2.649 239 T HA -0.324 4.026 4.350 -0.001 0.000 0.268 239 T C 2.181 176.871 174.700 -0.015 0.000 1.036 239 T CA 2.284 64.369 62.100 -0.025 0.000 1.157 239 T CB -0.248 68.605 68.868 -0.024 0.000 0.861 239 T HN 0.855 nan 8.240 nan 0.000 0.445 240 A N 1.218 124.038 122.820 0.001 0.000 2.070 240 A HA 0.050 4.369 4.320 -0.001 0.000 0.220 240 A C 2.014 179.613 177.584 0.026 0.000 1.159 240 A CA 1.280 53.329 52.037 0.021 0.000 0.656 240 A CB -0.781 18.249 19.000 0.050 0.000 0.800 240 A HN 0.805 nan 8.150 nan 0.000 0.453 241 I N -4.688 115.891 120.570 0.014 0.000 3.856 241 I HA 0.388 4.558 4.170 -0.001 0.000 0.330 241 I C 0.693 176.802 176.117 -0.014 0.000 1.546 241 I CA -0.430 60.875 61.300 0.008 0.000 1.132 241 I CB 0.198 38.208 38.000 0.017 0.000 1.157 241 I HN 0.030 nan 8.210 nan 0.000 0.440 242 R N 2.691 123.177 120.500 -0.025 0.000 4.164 242 R HA 0.371 4.711 4.340 -0.001 0.000 0.195 242 R C -0.796 175.471 176.300 -0.056 0.000 1.712 242 R CA -0.161 55.916 56.100 -0.039 0.000 1.457 242 R CB 0.049 30.321 30.300 -0.046 0.000 1.387 242 R HN 0.295 nan 8.270 nan 0.000 0.785 243 I N 1.402 121.947 120.570 -0.043 0.000 2.406 243 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 243 I C 1.203 177.308 176.117 -0.021 0.000 0.999 243 I CA -0.467 60.810 61.300 -0.038 0.000 1.124 243 I CB 1.502 39.492 38.000 -0.017 0.000 1.289 243 I HN 0.492 nan 8.210 nan 0.000 0.441 244 G N 4.821 113.620 108.800 -0.001 0.000 2.539 244 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.215 244 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.215 244 G C 0.635 175.602 174.900 0.112 0.000 1.141 244 G CA 0.245 45.368 45.100 0.039 0.000 0.806 244 G HN 0.514 nan 8.290 nan 0.000 0.533 245 N N 0.834 119.623 118.700 0.148 0.000 2.762 245 N HA 0.278 5.018 4.740 -0.001 0.000 0.252 245 N C -2.903 172.755 175.510 0.247 0.000 1.269 245 N CA -1.577 51.631 53.050 0.263 0.000 0.799 245 N CB 1.641 40.276 38.487 0.245 0.000 1.173 245 N HN -0.035 nan 8.380 nan 0.000 0.516 246 P HA 0.004 nan 4.420 nan 0.000 0.258 246 P C 0.643 178.076 177.300 0.222 0.000 1.187 246 P CA 0.048 63.219 63.100 0.118 0.000 0.767 246 P CB 0.771 32.421 31.700 -0.083 0.000 0.770 247 A N 3.774 126.693 122.820 0.165 0.000 1.972 247 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 247 A C 1.948 179.622 177.584 0.150 0.000 1.169 247 A CA 1.662 53.791 52.037 0.154 0.000 0.635 247 A CB -0.621 18.450 19.000 0.118 0.000 0.810 247 A HN 0.536 nan 8.150 nan 0.000 0.446 248 S N -1.014 114.765 115.700 0.133 0.000 2.481 248 S HA 0.122 4.591 4.470 -0.001 0.000 0.243 248 S C 0.856 175.547 174.600 0.152 0.000 1.152 248 S CA -0.565 57.706 58.200 0.119 0.000 1.168 248 S CB -0.654 62.591 63.200 0.075 0.000 0.835 248 S HN 0.561 nan 8.310 nan 0.000 0.474 249 W N 2.001 123.307 121.300 0.011 0.000 2.317 249 W HA -0.190 4.470 4.660 -0.001 0.000 0.318 249 W C 1.472 177.988 176.519 -0.004 0.000 1.227 249 W CA 1.750 59.096 57.345 0.001 0.000 1.269 249 W CB -0.572 28.891 29.460 0.004 0.000 1.155 249 W HN 0.518 nan 8.180 nan 0.000 0.484 250 Q N -0.560 119.466 119.800 0.376 0.000 2.119 250 Q HA -0.082 4.258 4.340 -0.001 0.000 0.201 250 Q C 2.428 178.518 176.000 0.149 0.000 0.972 250 Q CA 1.780 57.727 55.803 0.240 0.000 0.847 250 Q CB -1.487 27.330 28.738 0.133 0.000 0.903 250 Q HN 0.425 nan 8.270 nan 0.000 0.433 251 G N 1.052 109.925 108.800 0.122 0.000 2.440 251 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 251 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 251 G C 1.589 176.521 174.900 0.054 0.000 1.154 251 G CA 1.287 46.443 45.100 0.093 0.000 0.767 251 G HN 0.462 nan 8.290 nan 0.000 0.552 252 A N 0.156 122.984 122.820 0.014 0.000 1.877 252 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 252 A C 2.613 180.142 177.584 -0.091 0.000 1.186 252 A CA 1.850 53.841 52.037 -0.076 0.000 0.620 252 A CB -0.716 18.193 19.000 -0.152 0.000 0.822 252 A HN 0.261 nan 8.150 nan 0.000 0.443 253 V N 0.211 120.112 119.914 -0.023 0.000 2.332 253 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 253 V C 2.656 178.728 176.094 -0.036 0.000 1.055 253 V CA 2.302 64.595 62.300 -0.012 0.000 1.038 253 V CB -0.878 31.008 31.823 0.104 0.000 0.651 253 V HN 0.524 nan 8.190 nan 0.000 0.450 254 R N 0.144 120.648 120.500 0.006 0.000 2.081 254 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 254 R C 2.475 178.713 176.300 -0.103 0.000 1.131 254 R CA 1.451 57.562 56.100 0.017 0.000 0.960 254 R CB -0.649 29.714 30.300 0.104 0.000 0.856 254 R HN 0.534 nan 8.270 nan 0.000 0.436 255 A N 1.736 124.446 122.820 -0.185 0.000 1.908 255 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 255 A C 2.109 179.271 177.584 -0.704 0.000 1.181 255 A CA 1.641 53.309 52.037 -0.615 0.000 0.627 255 A CB -0.417 18.388 19.000 -0.325 0.000 0.818 255 A HN 0.258 nan 8.150 nan 0.000 0.445 256 K N -0.660 119.506 120.400 -0.391 0.000 2.002 256 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 256 K C 1.919 178.350 176.600 -0.283 0.000 1.048 256 K CA 1.550 57.641 56.287 -0.328 0.000 0.930 256 K CB -0.164 32.201 32.500 -0.226 0.000 0.714 256 K HN 0.405 nan 8.250 nan 0.000 0.438 257 E N 1.084 121.166 120.200 -0.197 0.000 2.028 257 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 257 E C 1.989 178.514 176.600 -0.125 0.000 0.988 257 E CA 1.440 57.766 56.400 -0.123 0.000 0.799 257 E CB -0.232 29.435 29.700 -0.055 0.000 0.755 257 E HN 0.462 nan 8.360 nan 0.000 0.447 258 E N 0.845 120.975 120.200 -0.117 0.000 2.153 258 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 258 E C 2.013 178.572 176.600 -0.069 0.000 0.988 258 E CA 1.417 57.828 56.400 0.019 0.000 0.811 258 E CB -0.084 29.803 29.700 0.311 0.000 0.746 258 E HN 0.187 nan 8.360 nan 0.000 0.466 259 S N -0.682 114.695 115.700 -0.538 0.000 2.524 259 S HA 0.161 4.630 4.470 -0.001 0.000 0.216 259 S C 1.532 175.962 174.600 -0.283 0.000 0.987 259 S CA 0.287 58.114 58.200 -0.623 0.000 0.909 259 S CB 0.507 62.952 63.200 -1.257 0.000 0.781 259 S HN 0.323 nan 8.310 nan 0.000 0.521 260 G N 0.575 109.242 108.800 -0.222 0.000 2.225 260 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.264 260 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.264 260 G C 0.380 175.202 174.900 -0.131 0.000 1.060 260 G CA 0.074 45.095 45.100 -0.132 0.000 0.833 260 G HN 1.037 nan 8.290 nan 0.000 0.498 261 G N -1.779 106.908 108.800 -0.189 0.000 2.890 261 G HA2 1.009 4.968 3.960 -0.001 0.000 0.189 261 G HA3 1.009 4.968 3.960 -0.001 0.000 0.189 261 G C 0.114 174.922 174.900 -0.153 0.000 1.342 261 G CA 0.531 45.539 45.100 -0.153 0.000 1.026 261 G HN 1.746 nan 8.290 nan 0.000 0.579 262 V N -3.263 116.534 119.914 -0.196 0.000 3.232 262 V HA 0.763 4.882 4.120 -0.001 0.000 0.303 262 V C -1.232 174.664 176.094 -0.331 0.000 1.311 262 V CA -1.099 61.071 62.300 -0.216 0.000 1.061 262 V CB 1.891 33.610 31.823 -0.173 0.000 1.085 262 V HN 0.643 nan 8.190 nan 0.000 0.447 263 I N 1.377 121.765 120.570 -0.305 0.000 2.542 263 I HA 0.528 4.698 4.170 -0.001 0.000 0.278 263 I C -0.346 175.610 176.117 -0.269 0.000 1.069 263 I CA -0.051 61.036 61.300 -0.356 0.000 1.100 263 I CB 1.545 39.377 38.000 -0.280 0.000 1.204 263 I HN 0.815 nan 8.210 nan 0.000 0.470 264 E N 3.518 123.531 120.200 -0.311 0.000 2.316 264 E HA 0.836 5.185 4.350 -0.001 0.000 0.258 264 E C -0.619 176.028 176.600 0.079 0.000 0.952 264 E CA -1.019 55.342 56.400 -0.067 0.000 0.818 264 E CB 2.426 32.153 29.700 0.045 0.000 1.260 264 E HN 0.544 nan 8.360 nan 0.000 0.416 265 A N 0.621 123.503 122.820 0.102 0.000 2.320 265 A HA 0.679 4.999 4.320 -0.001 0.000 0.334 265 A C -0.614 177.040 177.584 0.116 0.000 1.147 265 A CA -0.623 51.476 52.037 0.103 0.000 0.820 265 A CB 0.950 19.973 19.000 0.037 0.000 1.218 265 A HN 0.354 nan 8.150 nan 0.000 0.482 266 V N -0.715 119.251 119.914 0.086 0.000 2.876 266 V HA 0.840 4.960 4.120 -0.001 0.000 0.312 266 V C 0.120 176.226 176.094 0.020 0.000 1.085 266 V CA -0.142 62.180 62.300 0.036 0.000 0.945 266 V CB 1.013 32.837 31.823 0.002 0.000 1.017 266 V HN 1.256 nan 8.190 nan 0.000 0.428 267 T N -0.982 113.573 114.554 0.003 0.000 2.828 267 T HA 0.265 4.615 4.350 -0.001 0.000 0.290 267 T C 0.574 175.279 174.700 0.008 0.000 1.019 267 T CA 0.307 62.407 62.100 0.001 0.000 1.031 267 T CB 0.919 69.781 68.868 -0.010 0.000 1.001 267 T HN 0.722 nan 8.240 nan 0.000 0.531 268 D N 0.937 121.340 120.400 0.006 0.000 2.178 268 D HA 0.016 4.655 4.640 -0.001 0.000 0.201 268 D C 2.526 178.838 176.300 0.021 0.000 0.980 268 D CA 1.816 55.820 54.000 0.007 0.000 0.842 268 D CB -0.471 40.328 40.800 -0.003 0.000 0.948 268 D HN 0.894 nan 8.370 nan 0.000 0.472 269 E N 0.953 121.165 120.200 0.020 0.000 2.072 269 E HA -0.198 4.151 4.350 -0.001 0.000 0.191 269 E C 1.884 178.524 176.600 0.067 0.000 0.985 269 E CA 1.370 57.792 56.400 0.038 0.000 0.801 269 E CB -0.831 28.876 29.700 0.013 0.000 0.750 269 E HN 0.469 nan 8.360 nan 0.000 0.452 270 E N -0.255 119.962 120.200 0.029 0.000 2.110 270 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 270 E C 2.254 178.929 176.600 0.125 0.000 0.988 270 E CA 1.027 57.447 56.400 0.032 0.000 0.804 270 E CB -0.217 29.466 29.700 -0.029 0.000 0.745 270 E HN 0.600 nan 8.360 nan 0.000 0.458 271 I N 0.952 121.578 120.570 0.093 0.000 2.202 271 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 271 I C 2.343 178.557 176.117 0.162 0.000 1.091 271 I CA 0.991 62.356 61.300 0.108 0.000 1.368 271 I CB -0.188 37.840 38.000 0.048 0.000 1.058 271 I HN 0.120 nan 8.210 nan 0.000 0.410 272 L N -0.370 120.932 121.223 0.132 0.000 2.083 272 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 272 L C 2.579 179.603 176.870 0.256 0.000 1.083 272 L CA 1.376 56.316 54.840 0.168 0.000 0.752 272 L CB -0.557 41.567 42.059 0.108 0.000 0.899 272 L HN 0.214 nan 8.230 nan 0.000 0.433 273 F N 0.783 120.786 119.950 0.088 0.000 2.102 273 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 273 F C 2.444 178.331 175.800 0.146 0.000 1.105 273 F CA 1.427 59.460 58.000 0.054 0.000 1.239 273 F CB -0.204 38.749 39.000 -0.078 0.000 0.991 273 F HN -0.005 nan 8.300 nan 0.000 0.474 274 A N -0.721 122.352 122.820 0.421 0.000 1.930 274 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 274 A C 2.084 179.875 177.584 0.346 0.000 1.175 274 A CA 1.554 53.877 52.037 0.476 0.000 0.627 274 A CB -1.644 17.608 19.000 0.420 0.000 0.815 274 A HN 0.639 nan 8.150 nan 0.000 0.443 275 Y N 0.676 121.062 120.300 0.144 0.000 2.128 275 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 275 Y C 2.489 178.426 175.900 0.062 0.000 1.154 275 Y CA 2.211 60.372 58.100 0.101 0.000 1.149 275 Y CB -0.312 38.203 38.460 0.091 0.000 0.976 275 Y HN 0.252 nan 8.280 nan 0.000 0.505 276 R N -1.370 119.156 120.500 0.044 0.000 2.075 276 R HA -0.204 4.135 4.340 -0.001 0.000 0.232 276 R C 2.205 178.391 176.300 -0.190 0.000 1.126 276 R CA 1.639 57.652 56.100 -0.144 0.000 0.963 276 R CB -0.963 29.264 30.300 -0.122 0.000 0.858 276 R HN 0.506 nan 8.270 nan 0.000 0.435 277 Y N 1.817 121.965 120.300 -0.253 0.000 2.128 277 Y HA -0.243 4.306 4.550 -0.001 0.000 0.284 277 Y C 1.948 177.792 175.900 -0.094 0.000 1.154 277 Y CA 1.581 59.576 58.100 -0.176 0.000 1.149 277 Y CB -0.400 38.056 38.460 -0.007 0.000 0.976 277 Y HN -0.052 nan 8.280 nan 0.000 0.505 278 L N -0.286 120.847 121.223 -0.150 0.000 2.042 278 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 278 L C 2.775 179.457 176.870 -0.313 0.000 1.076 278 L CA 1.360 56.054 54.840 -0.242 0.000 0.749 278 L CB -0.943 41.083 42.059 -0.055 0.000 0.893 278 L HN 0.400 nan 8.230 nan 0.000 0.432 279 A N -0.224 122.426 122.820 -0.282 0.000 1.874 279 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 279 A C 2.373 179.793 177.584 -0.274 0.000 1.189 279 A CA 1.086 52.964 52.037 -0.265 0.000 0.615 279 A CB -0.349 18.465 19.000 -0.309 0.000 0.830 279 A HN 0.275 nan 8.150 nan 0.000 0.443 280 R N -0.726 119.600 120.500 -0.291 0.000 2.115 280 R HA -0.020 4.320 4.340 -0.001 0.000 0.226 280 R C 1.563 177.700 176.300 -0.271 0.000 1.100 280 R CA 1.263 57.213 56.100 -0.249 0.000 0.980 280 R CB 0.002 30.174 30.300 -0.213 0.000 0.875 280 R HN 0.460 nan 8.270 nan 0.000 0.445 281 E N -0.314 119.633 120.200 -0.423 0.000 2.290 281 E HA 0.001 4.351 4.350 -0.001 0.000 0.197 281 E C 1.257 177.624 176.600 -0.387 0.000 0.948 281 E CA 0.582 56.723 56.400 -0.432 0.000 0.895 281 E CB 0.501 29.811 29.700 -0.650 0.000 0.865 281 E HN 0.221 nan 8.360 nan 0.000 0.486 282 E N -0.162 119.771 120.200 -0.444 0.000 2.489 282 E HA 0.155 4.505 4.350 -0.001 0.000 0.204 282 E C 0.816 177.285 176.600 -0.219 0.000 1.006 282 E CA 0.467 56.691 56.400 -0.294 0.000 0.936 282 E CB 1.072 30.596 29.700 -0.292 0.000 1.002 282 E HN 0.268 nan 8.360 nan 0.000 0.488 283 G N 2.264 110.931 108.800 -0.222 0.000 2.176 283 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 283 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 283 G C 0.219 175.031 174.900 -0.146 0.000 1.024 283 G CA 0.329 45.334 45.100 -0.159 0.000 0.755 283 G HN 0.251 nan 8.290 nan 0.000 0.507 284 I N 0.325 120.774 120.570 -0.203 0.000 2.354 284 I HA 0.399 4.568 4.170 -0.001 0.000 0.286 284 I C -0.221 175.821 176.117 -0.127 0.000 1.007 284 I CA -1.063 60.078 61.300 -0.264 0.000 1.167 284 I CB 1.101 38.840 38.000 -0.436 0.000 1.320 284 I HN 0.034 nan 8.210 nan 0.000 0.458 285 F N 8.723 128.539 119.950 -0.223 0.000 2.375 285 F HA 0.456 4.983 4.527 -0.000 0.000 0.362 285 F C 0.254 175.951 175.800 -0.173 0.000 1.129 285 F CA -1.438 56.437 58.000 -0.209 0.000 1.154 285 F CB 0.273 39.191 39.000 -0.137 0.000 1.205 285 F HN 0.572 nan 8.300 nan 0.000 0.513 286 C N 3.590 122.816 119.300 -0.125 0.000 2.848 286 C HA 0.672 5.132 4.460 -0.001 0.000 0.317 286 C C 0.044 175.028 174.990 -0.011 0.000 1.260 286 C CA -1.058 57.909 59.018 -0.086 0.000 1.656 286 C CB 1.148 28.937 27.740 0.080 0.000 2.174 286 C HN 0.878 nan 8.230 nan 0.000 0.479 287 E N 1.591 121.787 120.200 -0.007 0.000 2.415 287 E HA 0.179 4.528 4.350 -0.001 0.000 0.262 287 E C -1.590 175.055 176.600 0.075 0.000 1.038 287 E CA -0.884 55.526 56.400 0.016 0.000 0.921 287 E CB 0.867 30.578 29.700 0.019 0.000 0.950 287 E HN 0.502 nan 8.360 nan 0.000 0.438 288 P HA -0.218 nan 4.420 nan 0.000 0.216 288 P C 0.642 177.945 177.300 0.005 0.000 1.153 288 P CA 2.020 65.057 63.100 -0.106 0.000 0.858 288 P CB 0.096 31.648 31.700 -0.247 0.000 0.789 289 A N -0.771 122.059 122.820 0.016 0.000 1.940 289 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 289 A C 2.288 179.920 177.584 0.080 0.000 1.176 289 A CA 2.178 54.243 52.037 0.046 0.000 0.631 289 A CB -1.485 17.547 19.000 0.054 0.000 0.814 289 A HN 0.151 nan 8.150 nan 0.000 0.446 290 S N -0.069 115.691 115.700 0.100 0.000 2.383 290 S HA 0.031 4.501 4.470 -0.001 0.000 0.227 290 S C 2.204 176.874 174.600 0.117 0.000 1.026 290 S CA 0.945 59.218 58.200 0.122 0.000 0.981 290 S CB -0.387 62.899 63.200 0.143 0.000 0.818 290 S HN 0.798 nan 8.310 nan 0.000 0.472 291 A N 1.489 124.391 122.820 0.137 0.000 2.070 291 A HA 0.210 4.529 4.320 -0.001 0.000 0.220 291 A C 2.254 179.900 177.584 0.103 0.000 1.159 291 A CA 1.329 53.460 52.037 0.156 0.000 0.656 291 A CB -0.820 18.329 19.000 0.249 0.000 0.800 291 A HN 0.495 nan 8.150 nan 0.000 0.453 292 A N -0.114 122.752 122.820 0.078 0.000 2.024 292 A HA 0.144 4.464 4.320 -0.001 0.000 0.220 292 A C 2.377 179.947 177.584 -0.023 0.000 1.164 292 A CA 1.840 53.903 52.037 0.043 0.000 0.643 292 A CB -0.721 18.323 19.000 0.075 0.000 0.806 292 A HN 0.968 nan 8.150 nan 0.000 0.451 293 A N -1.050 121.789 122.820 0.032 0.000 1.898 293 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 293 A C 2.125 179.629 177.584 -0.134 0.000 1.181 293 A CA 2.030 54.084 52.037 0.028 0.000 0.620 293 A CB -0.405 18.656 19.000 0.102 0.000 0.819 293 A HN 0.536 nan 8.150 nan 0.000 0.442 294 M N 0.055 119.610 119.600 -0.074 0.000 2.254 294 M HA 0.133 4.612 4.480 -0.001 0.000 0.265 294 M C 2.074 178.288 176.300 -0.142 0.000 1.066 294 M CA 1.411 56.631 55.300 -0.132 0.000 1.123 294 M CB -0.557 32.040 32.600 -0.005 0.000 1.388 294 M HN 0.349 nan 8.290 nan 0.000 0.425 295 A N -0.388 122.408 122.820 -0.041 0.000 1.902 295 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 295 A C 2.328 179.736 177.584 -0.293 0.000 1.181 295 A CA 1.742 53.785 52.037 0.009 0.000 0.623 295 A CB -1.777 17.223 19.000 -0.001 0.000 0.818 295 A HN 0.590 nan 8.150 nan 0.000 0.443 296 G N -0.624 107.681 108.800 -0.825 0.000 2.418 296 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 296 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 296 G C 1.490 175.860 174.900 -0.884 0.000 1.158 296 G CA 1.234 45.219 45.100 -1.858 0.000 0.771 296 G HN 0.326 nan 8.290 nan 0.000 0.545 297 V N 0.141 119.721 119.914 -0.558 0.000 2.427 297 V HA -0.088 4.031 4.120 -0.001 0.000 0.248 297 V C 2.430 178.370 176.094 -0.257 0.000 1.051 297 V CA 1.398 63.506 62.300 -0.319 0.000 1.048 297 V CB -0.613 31.015 31.823 -0.325 0.000 0.666 297 V HN 0.388 nan 8.190 nan 0.000 0.456 298 F N 0.509 120.315 119.950 -0.241 0.000 2.134 298 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 298 F C 2.547 178.233 175.800 -0.191 0.000 1.097 298 F CA 2.111 59.987 58.000 -0.207 0.000 1.264 298 F CB -0.160 38.723 39.000 -0.195 0.000 1.001 298 F HN 0.041 nan 8.300 nan 0.000 0.479 299 K N 0.956 121.353 120.400 -0.004 0.000 1.991 299 K HA -0.205 4.115 4.320 -0.001 0.000 0.212 299 K C 1.945 178.532 176.600 -0.023 0.000 1.049 299 K CA 1.682 57.947 56.287 -0.036 0.000 0.932 299 K CB -0.447 32.022 32.500 -0.052 0.000 0.717 299 K HN 0.251 nan 8.250 nan 0.000 0.441 300 L N 1.124 122.332 121.223 -0.025 0.000 2.191 300 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 300 L C 2.522 179.359 176.870 -0.054 0.000 1.103 300 L CA 0.798 55.625 54.840 -0.022 0.000 0.769 300 L CB -0.522 41.528 42.059 -0.015 0.000 0.908 300 L HN 0.309 nan 8.230 nan 0.000 0.438 301 L N 0.333 121.517 121.223 -0.065 0.000 1.994 301 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 301 L C 2.942 179.792 176.870 -0.032 0.000 1.071 301 L CA 1.562 56.366 54.840 -0.059 0.000 0.745 301 L CB -0.413 41.614 42.059 -0.053 0.000 0.892 301 L HN 0.385 nan 8.230 nan 0.000 0.431 302 R N 0.018 120.506 120.500 -0.020 0.000 2.235 302 R HA -0.116 4.224 4.340 -0.001 0.000 0.213 302 R C 1.358 177.639 176.300 -0.031 0.000 1.059 302 R CA 1.055 57.137 56.100 -0.030 0.000 0.997 302 R CB -0.389 29.881 30.300 -0.049 0.000 0.884 302 R HN 0.398 nan 8.270 nan 0.000 0.462 303 E N 0.763 120.947 120.200 -0.027 0.000 2.489 303 E HA 0.085 4.435 4.350 -0.001 0.000 0.193 303 E C 0.359 176.947 176.600 -0.020 0.000 1.057 303 E CA 0.213 56.600 56.400 -0.021 0.000 0.866 303 E CB 0.489 30.182 29.700 -0.012 0.000 0.916 303 E HN 0.613 nan 8.360 nan 0.000 0.500 304 G N 2.341 111.125 108.800 -0.026 0.000 2.305 304 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.287 304 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.287 304 G C 0.591 175.478 174.900 -0.022 0.000 1.036 304 G CA 0.280 45.365 45.100 -0.024 0.000 0.887 304 G HN 0.269 nan 8.290 nan 0.000 0.505 305 R N -1.030 119.450 120.500 -0.032 0.000 2.427 305 R HA 0.324 4.664 4.340 -0.001 0.000 0.262 305 R C 0.450 176.715 176.300 -0.057 0.000 0.943 305 R CA -0.030 56.056 56.100 -0.024 0.000 1.081 305 R CB 0.408 30.701 30.300 -0.011 0.000 1.166 305 R HN 0.405 nan 8.270 nan 0.000 0.534 306 L N 1.354 122.514 121.223 -0.104 0.000 2.325 306 L HA 0.310 4.650 4.340 -0.001 0.000 0.281 306 L C 0.150 176.999 176.870 -0.035 0.000 1.004 306 L CA -0.683 54.035 54.840 -0.203 0.000 0.823 306 L CB 2.081 43.931 42.059 -0.348 0.000 1.236 306 L HN 0.061 nan 8.230 nan 0.000 0.415 307 E N 4.903 125.176 120.200 0.121 0.000 2.465 307 E HA 0.086 4.436 4.350 -0.001 0.000 0.260 307 E C -2.233 174.386 176.600 0.031 0.000 0.980 307 E CA -1.343 55.110 56.400 0.088 0.000 0.927 307 E CB 0.819 30.583 29.700 0.107 0.000 0.934 307 E HN 0.253 nan 8.360 nan 0.000 0.459 308 P HA -0.049 nan 4.420 nan 0.000 0.270 308 P C -0.685 176.598 177.300 -0.029 0.000 1.223 308 P CA 0.346 63.438 63.100 -0.013 0.000 0.785 308 P CB 0.473 32.167 31.700 -0.010 0.000 0.923 309 E N -2.131 118.056 120.200 -0.021 0.000 3.673 309 E HA -0.171 4.179 4.350 -0.001 0.000 0.309 309 E C 0.117 176.677 176.600 -0.067 0.000 0.819 309 E CA 1.235 57.620 56.400 -0.024 0.000 1.111 309 E CB -2.217 27.468 29.700 -0.026 0.000 1.561 309 E HN 0.641 nan 8.360 nan 0.000 0.450 310 S N -0.841 114.811 115.700 -0.081 0.000 2.672 310 S HA 0.603 5.073 4.470 -0.001 0.000 0.276 310 S C 0.300 175.002 174.600 0.170 0.000 1.207 310 S CA -0.410 57.691 58.200 -0.164 0.000 1.002 310 S CB 2.311 65.487 63.200 -0.041 0.000 0.998 310 S HN -0.007 nan 8.310 nan 0.000 0.542 311 T N 1.669 116.520 114.554 0.495 0.000 2.771 311 T HA 0.566 4.916 4.350 -0.001 0.000 0.281 311 T C -0.851 174.086 174.700 0.395 0.000 0.982 311 T CA -0.500 61.861 62.100 0.435 0.000 0.978 311 T CB 0.982 70.078 68.868 0.380 0.000 0.930 311 T HN 0.553 nan 8.240 nan 0.000 0.447 312 V N 4.405 124.497 119.914 0.296 0.000 2.444 312 V HA 0.471 4.590 4.120 -0.001 0.000 0.294 312 V C -0.193 175.998 176.094 0.162 0.000 1.022 312 V CA -0.771 61.660 62.300 0.218 0.000 0.850 312 V CB 1.826 33.704 31.823 0.091 0.000 0.992 312 V HN 0.662 nan 8.190 nan 0.000 0.426 313 V N 6.389 126.329 119.914 0.044 0.000 2.483 313 V HA 0.574 4.693 4.120 -0.001 0.000 0.295 313 V C -0.558 175.444 176.094 -0.153 0.000 1.035 313 V CA -0.553 61.691 62.300 -0.094 0.000 0.896 313 V CB 1.768 33.384 31.823 -0.346 0.000 0.986 313 V HN 0.638 nan 8.190 nan 0.000 0.447 314 L N 3.376 124.588 121.223 -0.019 0.000 2.362 314 L HA 0.552 4.892 4.340 -0.001 0.000 0.275 314 L C 0.277 177.243 176.870 0.161 0.000 0.998 314 L CA -0.130 54.760 54.840 0.085 0.000 0.820 314 L CB 1.932 44.027 42.059 0.060 0.000 1.270 314 L HN 0.514 nan 8.230 nan 0.000 0.415 315 T N 4.178 118.890 114.554 0.263 0.000 2.747 315 T HA 0.459 4.809 4.350 -0.001 0.000 0.301 315 T C 0.171 174.977 174.700 0.177 0.000 0.952 315 T CA -0.224 62.037 62.100 0.267 0.000 0.983 315 T CB -0.043 69.008 68.868 0.305 0.000 0.930 315 T HN 0.288 nan 8.240 nan 0.000 0.494 316 L N 4.595 125.936 121.223 0.197 0.000 2.302 316 L HA 0.187 4.527 4.340 -0.001 0.000 0.285 316 L C 2.172 179.192 176.870 0.251 0.000 1.090 316 L CA -0.562 54.398 54.840 0.201 0.000 0.866 316 L CB 0.313 42.494 42.059 0.204 0.000 1.244 316 L HN 0.800 nan 8.230 nan 0.000 0.435 317 T N -0.654 114.036 114.554 0.227 0.000 2.720 317 T HA -0.059 4.290 4.350 -0.001 0.000 0.268 317 T C 0.897 175.798 174.700 0.336 0.000 1.037 317 T CA 0.907 63.214 62.100 0.346 0.000 1.144 317 T CB -0.043 69.058 68.868 0.387 0.000 0.864 317 T HN 0.594 nan 8.240 nan 0.000 0.444 318 G N -0.578 108.355 108.800 0.222 0.000 2.642 318 G HA2 0.510 4.470 3.960 -0.001 0.000 0.293 318 G HA3 0.510 4.470 3.960 -0.001 0.000 0.293 318 G C -1.640 173.329 174.900 0.115 0.000 1.341 318 G CA -0.764 44.426 45.100 0.150 0.000 0.916 318 G HN 0.358 nan 8.290 nan 0.000 0.474 319 H N 0.161 119.223 119.070 -0.014 0.000 2.582 319 H HA 0.248 4.803 4.556 -0.001 0.000 0.345 319 H C 1.710 176.903 175.328 -0.224 0.000 1.104 319 H CA 0.651 56.658 56.048 -0.069 0.000 1.390 319 H CB 1.627 31.327 29.762 -0.105 0.000 1.461 319 H HN 0.569 nan 8.280 nan 0.000 0.551 320 G N 4.361 112.694 108.800 -0.780 0.000 2.485 320 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.221 320 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.221 320 G C 1.730 176.113 174.900 -0.862 0.000 1.115 320 G CA 0.383 44.577 45.100 -1.509 0.000 0.751 320 G HN 0.651 nan 8.290 nan 0.000 0.567 321 L N -0.187 121.019 121.223 -0.028 0.000 2.450 321 L HA -0.014 4.326 4.340 -0.001 0.000 0.224 321 L C 2.707 179.629 176.870 0.087 0.000 1.149 321 L CA 0.531 55.493 54.840 0.204 0.000 0.816 321 L CB -0.141 42.049 42.059 0.218 0.000 0.932 321 L HN 0.083 nan 8.230 nan 0.000 0.449 322 K N -0.357 120.061 120.400 0.030 0.000 2.148 322 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 322 K C 0.489 177.102 176.600 0.021 0.000 1.050 322 K CA 0.849 57.150 56.287 0.023 0.000 0.942 322 K CB -0.123 32.386 32.500 0.015 0.000 0.724 322 K HN 0.131 nan 8.250 nan 0.000 0.446 323 D N 0.496 120.904 120.400 0.014 0.000 2.517 323 D HA 0.115 4.755 4.640 -0.001 0.000 0.301 323 D C -1.778 174.581 176.300 0.099 0.000 1.202 323 D CA -2.186 51.833 54.000 0.032 0.000 0.910 323 D CB 0.989 41.782 40.800 -0.011 0.000 1.021 323 D HN -0.095 nan 8.370 nan 0.000 0.499 324 P HA -0.129 nan 4.420 nan 0.000 0.218 324 P C 1.262 178.633 177.300 0.119 0.000 1.149 324 P CA 0.651 63.842 63.100 0.151 0.000 0.817 324 P CB 0.385 32.154 31.700 0.114 0.000 0.785 325 A N 0.246 123.110 122.820 0.074 0.000 1.883 325 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 325 A C 2.411 180.026 177.584 0.053 0.000 1.186 325 A CA 2.576 54.644 52.037 0.051 0.000 0.624 325 A CB -1.907 17.108 19.000 0.026 0.000 0.822 325 A HN 0.193 nan 8.150 nan 0.000 0.444 326 T N 0.088 114.666 114.554 0.040 0.000 2.777 326 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 326 T C 2.213 176.983 174.700 0.117 0.000 1.040 326 T CA 1.454 63.560 62.100 0.011 0.000 1.141 326 T CB -0.429 68.364 68.868 -0.124 0.000 0.868 326 T HN 0.602 nan 8.240 nan 0.000 0.444 327 A N 1.633 124.595 122.820 0.235 0.000 1.908 327 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 327 A C 2.191 179.882 177.584 0.179 0.000 1.181 327 A CA 1.671 53.910 52.037 0.336 0.000 0.627 327 A CB -0.528 18.733 19.000 0.435 0.000 0.818 327 A HN 0.560 nan 8.150 nan 0.000 0.445 328 E N -0.956 119.319 120.200 0.126 0.000 2.106 328 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 328 E C 2.298 178.936 176.600 0.065 0.000 0.984 328 E CA 1.024 57.470 56.400 0.078 0.000 0.806 328 E CB -0.173 29.564 29.700 0.062 0.000 0.750 328 E HN 0.647 nan 8.360 nan 0.000 0.458 329 R N 0.892 121.431 120.500 0.066 0.000 2.096 329 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 329 R C 2.039 178.376 176.300 0.060 0.000 1.127 329 R CA 1.156 57.286 56.100 0.049 0.000 0.968 329 R CB -0.053 30.267 30.300 0.034 0.000 0.861 329 R HN 0.028 nan 8.270 nan 0.000 0.440 330 V N 1.272 121.244 119.914 0.097 0.000 2.591 330 V HA 0.074 4.194 4.120 -0.001 0.000 0.249 330 V C 1.282 177.419 176.094 0.072 0.000 1.053 330 V CA 0.939 63.306 62.300 0.112 0.000 1.068 330 V CB -0.277 31.683 31.823 0.228 0.000 0.689 330 V HN 0.462 nan 8.190 nan 0.000 0.462 331 A N 0.343 123.200 122.820 0.062 0.000 2.386 331 A HA 0.434 4.754 4.320 -0.001 0.000 0.248 331 A C 0.151 177.745 177.584 0.016 0.000 1.082 331 A CA 0.095 52.147 52.037 0.024 0.000 0.789 331 A CB 0.279 19.288 19.000 0.014 0.000 1.025 331 A HN 0.329 nan 8.150 nan 0.000 0.490 332 E N 1.071 121.273 120.200 0.002 0.000 2.278 332 E HA 0.310 4.659 4.350 -0.001 0.000 0.272 332 E C -1.667 174.929 176.600 -0.006 0.000 0.890 332 E CA -0.319 56.082 56.400 0.002 0.000 0.770 332 E CB 1.751 31.452 29.700 0.002 0.000 1.212 332 E HN 0.612 nan 8.360 nan 0.000 0.415 333 L N 4.702 125.923 121.223 -0.003 0.000 2.260 333 L HA 0.345 4.685 4.340 -0.001 0.000 0.289 333 L C -1.949 174.918 176.870 -0.006 0.000 1.057 333 L CA -1.574 53.262 54.840 -0.007 0.000 0.811 333 L CB 0.813 42.869 42.059 -0.004 0.000 1.184 333 L HN 0.187 nan 8.230 nan 0.000 0.429 334 P HA 0.151 nan 4.420 nan 0.000 0.270 334 P C -2.363 174.934 177.300 -0.006 0.000 1.223 334 P CA -0.747 62.349 63.100 -0.007 0.000 0.785 334 P CB -0.143 31.551 31.700 -0.010 0.000 0.923 335 P HA 0.230 nan 4.420 nan 0.000 0.272 335 P C -2.448 174.849 177.300 -0.005 0.000 1.223 335 P CA -1.017 62.080 63.100 -0.004 0.000 0.784 335 P CB -0.578 31.121 31.700 -0.003 0.000 0.923 336 P HA 0.101 nan 4.420 nan 0.000 0.268 336 P C -0.446 176.852 177.300 -0.005 0.000 1.208 336 P CA -0.072 63.025 63.100 -0.004 0.000 0.777 336 P CB 0.272 31.970 31.700 -0.004 0.000 0.875 337 V N -0.753 119.158 119.914 -0.005 0.000 3.074 337 V HA 0.710 4.830 4.120 -0.001 0.000 0.314 337 V C -2.580 173.511 176.094 -0.004 0.000 1.117 337 V CA -2.516 59.782 62.300 -0.005 0.000 1.014 337 V CB 0.638 32.458 31.823 -0.006 0.000 1.057 337 V HN 0.333 nan 8.190 nan 0.000 0.438 338 P HA 0.355 nan 4.420 nan 0.000 0.267 338 P C -0.049 177.249 177.300 -0.004 0.000 1.200 338 P CA 0.138 63.236 63.100 -0.004 0.000 0.772 338 P CB 0.544 32.242 31.700 -0.003 0.000 0.855 339 A N 1.599 124.417 122.820 -0.004 0.000 3.051 339 A HA 0.470 4.789 4.320 -0.001 0.000 0.257 339 A C 0.770 178.352 177.584 -0.004 0.000 1.785 339 A CA 0.069 52.103 52.037 -0.004 0.000 1.420 339 A CB -1.256 17.742 19.000 -0.004 0.000 1.063 339 A HN 0.619 nan 8.150 nan 0.000 0.630 340 R N 0.223 120.720 120.500 -0.004 0.000 2.628 340 R HA 0.611 4.950 4.340 -0.001 0.000 0.288 340 R C 0.488 176.785 176.300 -0.005 0.000 0.980 340 R CA -0.098 56.000 56.100 -0.004 0.000 0.891 340 R CB 0.226 30.523 30.300 -0.004 0.000 1.188 340 R HN 0.806 nan 8.270 nan 0.000 0.450 341 L N 1.238 122.459 121.223 -0.005 0.000 2.064 341 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 341 L C 1.798 178.665 176.870 -0.005 0.000 1.077 341 L CA 3.029 57.866 54.840 -0.005 0.000 0.766 341 L CB -0.179 41.877 42.059 -0.005 0.000 0.890 341 L HN 0.913 nan 8.230 nan 0.000 0.435 342 E N -0.110 120.087 120.200 -0.005 0.000 2.106 342 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 342 E C 2.175 178.772 176.600 -0.005 0.000 0.984 342 E CA 1.261 57.658 56.400 -0.005 0.000 0.806 342 E CB -0.658 29.040 29.700 -0.004 0.000 0.750 342 E HN 0.634 nan 8.360 nan 0.000 0.458 343 A N 0.710 123.527 122.820 -0.005 0.000 1.929 343 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 343 A C 2.429 180.009 177.584 -0.007 0.000 1.176 343 A CA 1.021 53.055 52.037 -0.006 0.000 0.628 343 A CB -0.524 18.473 19.000 -0.005 0.000 0.816 343 A HN 0.156 nan 8.150 nan 0.000 0.444 344 V N -0.200 119.710 119.914 -0.007 0.000 2.379 344 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 344 V C 3.045 179.133 176.094 -0.009 0.000 1.044 344 V CA 1.760 64.055 62.300 -0.008 0.000 1.036 344 V CB -1.126 30.693 31.823 -0.008 0.000 0.664 344 V HN 0.584 nan 8.190 nan 0.000 0.453 345 A N 0.158 122.974 122.820 -0.008 0.000 1.877 345 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 345 A C 2.449 180.028 177.584 -0.009 0.000 1.186 345 A CA 2.168 54.200 52.037 -0.009 0.000 0.620 345 A CB -0.891 18.104 19.000 -0.007 0.000 0.822 345 A HN 0.557 nan 8.150 nan 0.000 0.443 346 A N -0.025 122.790 122.820 -0.008 0.000 1.873 346 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 346 A C 2.529 180.108 177.584 -0.009 0.000 1.193 346 A CA 2.556 54.588 52.037 -0.008 0.000 0.629 346 A CB -1.183 17.813 19.000 -0.007 0.000 0.826 346 A HN 1.193 nan 8.150 nan 0.000 0.447 347 A N -0.674 122.140 122.820 -0.009 0.000 2.015 347 A HA 0.253 4.572 4.320 -0.001 0.000 0.219 347 A C 2.291 179.867 177.584 -0.013 0.000 1.163 347 A CA 1.775 53.805 52.037 -0.011 0.000 0.646 347 A CB -0.735 18.259 19.000 -0.010 0.000 0.806 347 A HN 1.133 nan 8.150 nan 0.000 0.448 348 A N -1.404 121.408 122.820 -0.013 0.000 2.206 348 A HA 0.409 4.729 4.320 -0.001 0.000 0.211 348 A C 1.592 179.166 177.584 -0.016 0.000 1.158 348 A CA 1.088 53.115 52.037 -0.016 0.000 0.761 348 A CB -0.942 18.049 19.000 -0.015 0.000 0.801 348 A HN 1.929 nan 8.150 nan 0.000 0.473 349 G N -0.840 107.952 108.800 -0.014 0.000 2.341 349 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.278 349 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.278 349 G C -0.246 174.646 174.900 -0.013 0.000 1.111 349 G CA 0.395 45.487 45.100 -0.014 0.000 0.982 349 G HN 0.446 nan 8.290 nan 0.000 0.502 350 L N 0.000 121.216 121.223 -0.011 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 350 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 350 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502