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 2pkr_1_P DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQG 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.489 176.600 -0.184 0.000 0.988 0 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 0 K CB 0.000 32.439 32.500 -0.101 0.000 1.064 1 L N 4.436 125.541 121.223 -0.196 0.000 2.265 1 L HA 0.363 4.687 4.340 -0.027 0.000 0.288 1 L C -0.523 176.208 176.870 -0.231 0.000 1.058 1 L CA -0.060 54.603 54.840 -0.295 0.000 0.809 1 L CB 1.028 42.906 42.059 -0.302 0.000 1.179 1 L HN 0.003 nan 8.230 nan 0.000 0.429 2 K N 5.011 125.257 120.400 -0.256 0.000 2.338 2 K HA 0.308 4.612 4.320 -0.027 0.000 0.290 2 K C -0.934 175.545 176.600 -0.202 0.000 1.069 2 K CA -0.271 55.904 56.287 -0.186 0.000 0.941 2 K CB 0.920 33.327 32.500 -0.155 0.000 1.023 2 K HN 0.392 nan 8.250 nan 0.000 0.477 3 V N 1.913 121.729 119.914 -0.163 0.000 2.667 3 V HA 0.582 4.686 4.120 -0.027 0.000 0.308 3 V C -0.043 175.919 176.094 -0.220 0.000 1.048 3 V CA -0.927 61.270 62.300 -0.173 0.000 0.928 3 V CB 1.758 33.545 31.823 -0.060 0.000 1.004 3 V HN 0.861 nan 8.190 nan 0.000 0.444 4 A N 4.211 126.824 122.820 -0.345 0.000 2.354 4 A HA 0.924 5.228 4.320 -0.027 0.000 0.321 4 A C -0.889 176.518 177.584 -0.294 0.000 1.125 4 A CA -0.656 51.117 52.037 -0.439 0.000 0.799 4 A CB 1.165 19.571 19.000 -0.990 0.000 1.293 4 A HN 0.744 nan 8.150 nan 0.000 0.452 5 I N 1.856 122.327 120.570 -0.166 0.000 2.405 5 I HA 0.187 4.341 4.170 -0.027 0.000 0.280 5 I C -0.361 175.769 176.117 0.022 0.000 1.027 5 I CA -0.412 60.843 61.300 -0.075 0.000 1.161 5 I CB 1.340 39.389 38.000 0.081 0.000 1.300 5 I HN 0.652 nan 8.210 nan 0.000 0.463 6 N N 5.004 123.712 118.700 0.014 0.000 2.406 6 N HA 0.504 5.228 4.740 -0.027 0.000 0.251 6 N C 0.062 175.699 175.510 0.211 0.000 1.069 6 N CA 0.459 53.623 53.050 0.189 0.000 0.947 6 N CB 0.759 39.391 38.487 0.241 0.000 1.111 6 N HN 0.829 nan 8.380 nan 0.000 0.497 7 G N 3.207 112.153 108.800 0.243 0.000 2.826 7 G HA2 -0.201 3.743 3.960 -0.027 0.000 0.623 7 G HA3 -0.201 3.743 3.960 -0.027 0.000 0.623 7 G C -0.602 174.469 174.900 0.286 0.000 1.127 7 G CA -0.812 44.431 45.100 0.238 0.000 1.165 7 G HN 0.509 nan 8.290 nan 0.000 0.504 8 F N 3.361 123.372 119.950 0.102 0.000 2.833 8 F HA 0.509 5.020 4.527 -0.027 0.000 0.327 8 F C 1.203 177.059 175.800 0.094 0.000 1.184 8 F CA -0.118 57.940 58.000 0.096 0.000 1.328 8 F CB -0.191 38.868 39.000 0.099 0.000 1.440 8 F HN 0.572 nan 8.300 nan 0.000 0.569 9 G N 0.874 109.702 108.800 0.046 0.000 2.773 9 G HA2 0.135 4.079 3.960 -0.027 0.000 0.186 9 G HA3 0.135 4.079 3.960 -0.027 0.000 0.186 9 G C 1.097 175.949 174.900 -0.081 0.000 1.411 9 G CA -0.375 44.717 45.100 -0.013 0.000 1.054 9 G HN 0.106 nan 8.290 nan 0.000 0.579 10 R N -0.661 119.829 120.500 -0.017 0.000 2.096 10 R HA -0.070 4.254 4.340 -0.027 0.000 0.240 10 R C 2.359 178.668 176.300 0.016 0.000 1.139 10 R CA 0.941 57.038 56.100 -0.005 0.000 0.952 10 R CB -0.919 29.404 30.300 0.037 0.000 0.854 10 R HN 0.400 nan 8.270 nan 0.000 0.436 11 I N -0.367 120.234 120.570 0.053 0.000 2.333 11 I HA -0.051 4.103 4.170 -0.027 0.000 0.246 11 I C 2.376 178.557 176.117 0.107 0.000 1.106 11 I CA 1.275 62.641 61.300 0.109 0.000 1.411 11 I CB -1.716 36.371 38.000 0.146 0.000 1.082 11 I HN 0.193 nan 8.210 nan 0.000 0.420 12 G N 1.346 110.185 108.800 0.065 0.000 2.440 12 G HA2 -0.241 3.703 3.960 -0.027 0.000 0.218 12 G HA3 -0.241 3.703 3.960 -0.027 0.000 0.218 12 G C 1.858 176.785 174.900 0.045 0.000 1.154 12 G CA 0.401 45.571 45.100 0.116 0.000 0.767 12 G HN 0.331 nan 8.290 nan 0.000 0.552 13 R N 0.071 120.388 120.500 -0.305 0.000 2.093 13 R HA 0.051 4.375 4.340 -0.027 0.000 0.224 13 R C 2.301 178.520 176.300 -0.134 0.000 1.101 13 R CA 0.748 56.576 56.100 -0.454 0.000 0.979 13 R CB -0.453 29.462 30.300 -0.642 0.000 0.877 13 R HN 0.325 nan 8.270 nan 0.000 0.441 14 N N 0.701 119.379 118.700 -0.036 0.000 2.120 14 N HA -0.175 4.549 4.740 -0.027 0.000 0.188 14 N C 1.697 177.164 175.510 -0.072 0.000 1.024 14 N CA 1.198 54.262 53.050 0.022 0.000 0.852 14 N CB -0.156 38.390 38.487 0.099 0.000 1.003 14 N HN 0.076 nan 8.380 nan 0.000 0.424 15 F N 2.245 122.127 119.950 -0.114 0.000 2.069 15 F HA -0.161 4.349 4.527 -0.027 0.000 0.298 15 F C 2.371 178.121 175.800 -0.082 0.000 1.113 15 F CA 1.129 59.058 58.000 -0.119 0.000 1.214 15 F CB -0.639 38.336 39.000 -0.041 0.000 0.978 15 F HN -0.053 nan 8.300 nan 0.000 0.474 16 L N 0.700 121.973 121.223 0.083 0.000 2.042 16 L HA -0.158 4.166 4.340 -0.027 0.000 0.210 16 L C 1.182 178.000 176.870 -0.086 0.000 1.076 16 L CA 1.210 56.074 54.840 0.041 0.000 0.749 16 L CB -0.344 41.903 42.059 0.313 0.000 0.893 16 L HN 0.011 nan 8.230 nan 0.000 0.432 17 R N -0.482 119.924 120.500 -0.156 0.000 3.206 17 R HA -0.025 4.298 4.340 -0.027 0.000 0.209 17 R C 0.377 176.638 176.300 -0.065 0.000 1.632 17 R CA 0.670 56.651 56.100 -0.198 0.000 1.234 17 R CB -0.531 29.554 30.300 -0.358 0.000 1.270 17 R HN 0.435 nan 8.270 nan 0.000 0.665 18 H N -0.391 118.631 119.070 -0.080 0.000 4.668 18 H HA -0.195 4.345 4.556 -0.027 0.000 0.095 18 H C 1.370 176.739 175.328 0.069 0.000 0.599 18 H CA 1.654 57.739 56.048 0.060 0.000 1.148 18 H CB -1.230 28.689 29.762 0.263 0.000 0.502 18 H HN 0.593 nan 8.280 nan 0.000 0.702 19 G N 1.141 109.982 108.800 0.068 0.000 2.813 19 G HA2 0.036 3.980 3.960 -0.027 0.000 0.209 19 G HA3 0.036 3.980 3.960 -0.027 0.000 0.209 19 G C 0.561 175.439 174.900 -0.035 0.000 1.150 19 G CA 0.165 45.289 45.100 0.041 0.000 0.785 19 G HN 0.202 nan 8.290 nan 0.000 0.535 20 R N 0.582 121.034 120.500 -0.080 0.000 2.539 20 R HA 0.342 4.666 4.340 -0.027 0.000 0.275 20 R C 0.032 176.280 176.300 -0.087 0.000 1.077 20 R CA -0.387 55.664 56.100 -0.082 0.000 1.097 20 R CB 0.841 31.077 30.300 -0.106 0.000 1.018 20 R HN 0.156 nan 8.270 nan 0.000 0.483 21 K N 1.681 122.043 120.400 -0.064 0.000 2.130 21 K HA 0.052 4.356 4.320 -0.027 0.000 0.268 21 K C -0.735 175.832 176.600 -0.055 0.000 0.983 21 K CA -0.313 55.938 56.287 -0.061 0.000 0.893 21 K CB 0.745 33.219 32.500 -0.043 0.000 1.066 21 K HN 0.493 nan 8.250 nan 0.000 0.450 22 D N 1.595 121.963 120.400 -0.054 0.000 2.735 22 D HA -0.173 4.451 4.640 -0.027 0.000 0.235 22 D C -0.674 175.595 176.300 -0.050 0.000 1.175 22 D CA 0.851 54.823 54.000 -0.047 0.000 0.683 22 D CB -0.864 39.914 40.800 -0.036 0.000 1.008 22 D HN 0.459 nan 8.370 nan 0.000 0.416 23 S N 0.668 116.332 115.700 -0.060 0.000 2.584 23 S HA 0.398 4.852 4.470 -0.027 0.000 0.273 23 S C -0.927 173.640 174.600 -0.056 0.000 1.311 23 S CA -1.043 57.119 58.200 -0.064 0.000 1.034 23 S CB 1.563 64.715 63.200 -0.079 0.000 0.939 23 S HN 0.021 nan 8.310 nan 0.000 0.513 24 P HA 0.209 nan 4.420 nan 0.000 0.245 24 P C -0.062 177.196 177.300 -0.069 0.000 1.203 24 P CA 0.215 63.282 63.100 -0.055 0.000 0.792 24 P CB 0.065 31.739 31.700 -0.044 0.000 0.997 25 L N 0.409 121.596 121.223 -0.060 0.000 2.418 25 L HA 0.364 4.688 4.340 -0.027 0.000 0.265 25 L C 0.232 177.070 176.870 -0.053 0.000 1.143 25 L CA -0.232 54.575 54.840 -0.055 0.000 0.809 25 L CB 0.280 42.329 42.059 -0.017 0.000 1.124 25 L HN -0.182 nan 8.230 nan 0.000 0.456 26 D N 1.002 121.369 120.400 -0.054 0.000 2.389 26 D HA 0.259 4.883 4.640 -0.027 0.000 0.256 26 D C -0.979 175.305 176.300 -0.027 0.000 1.239 26 D CA -0.351 53.623 54.000 -0.042 0.000 0.925 26 D CB 1.465 42.231 40.800 -0.057 0.000 1.145 26 D HN 0.054 nan 8.370 nan 0.000 0.542 27 V N 4.701 124.622 119.914 0.011 0.000 2.397 27 V HA 0.081 4.185 4.120 -0.027 0.000 0.262 27 V C 1.641 177.735 176.094 0.001 0.000 1.047 27 V CA -0.014 62.303 62.300 0.029 0.000 1.003 27 V CB 0.754 32.639 31.823 0.104 0.000 1.037 27 V HN 0.601 nan 8.190 nan 0.000 0.480 28 V N 3.491 123.385 119.914 -0.033 0.000 3.565 28 V HA 0.421 4.525 4.120 -0.027 0.000 0.260 28 V C 0.472 176.555 176.094 -0.018 0.000 1.231 28 V CA 0.403 62.688 62.300 -0.025 0.000 1.100 28 V CB 0.880 32.682 31.823 -0.034 0.000 0.807 28 V HN 0.502 nan 8.190 nan 0.000 0.454 29 V N 0.107 119.997 119.914 -0.040 0.000 3.147 29 V HA 0.671 4.775 4.120 -0.027 0.000 0.306 29 V C -1.778 174.297 176.094 -0.031 0.000 1.209 29 V CA -0.821 61.476 62.300 -0.006 0.000 1.023 29 V CB 2.570 34.444 31.823 0.085 0.000 1.059 29 V HN 0.304 nan 8.190 nan 0.000 0.435 30 I N 4.013 124.579 120.570 -0.008 0.000 2.534 30 I HA 0.425 4.579 4.170 -0.027 0.000 0.288 30 I C -1.008 175.143 176.117 0.057 0.000 1.077 30 I CA -0.587 60.680 61.300 -0.056 0.000 1.051 30 I CB 2.124 39.921 38.000 -0.339 0.000 1.234 30 I HN 0.641 nan 8.210 nan 0.000 0.425 31 N N 5.211 124.008 118.700 0.162 0.000 2.558 31 N HA 0.143 4.867 4.740 -0.027 0.000 0.233 31 N C -1.261 174.340 175.510 0.151 0.000 1.038 31 N CA -0.088 53.077 53.050 0.192 0.000 0.934 31 N CB 0.631 39.299 38.487 0.302 0.000 1.175 31 N HN 0.432 nan 8.380 nan 0.000 0.512 32 D N 2.268 122.728 120.400 0.100 0.000 2.461 32 D HA 0.132 4.756 4.640 -0.027 0.000 0.240 32 D C 0.749 177.115 176.300 0.110 0.000 1.094 32 D CA -0.298 53.780 54.000 0.130 0.000 0.868 32 D CB 0.998 41.860 40.800 0.103 0.000 1.062 32 D HN 0.574 nan 8.370 nan 0.000 0.530 33 T N 0.271 114.897 114.554 0.120 0.000 3.025 33 T HA 0.081 4.415 4.350 -0.027 0.000 0.270 33 T C 1.196 175.947 174.700 0.084 0.000 1.126 33 T CA 0.177 62.332 62.100 0.093 0.000 1.105 33 T CB 0.043 68.967 68.868 0.095 0.000 0.884 33 T HN 0.311 nan 8.240 nan 0.000 0.522 37 V N 0.593 120.540 119.914 0.054 0.000 2.270 37 V HA -0.117 3.987 4.120 -0.027 0.000 0.245 37 V C 2.895 179.039 176.094 0.084 0.000 1.043 37 V CA 2.477 64.808 62.300 0.053 0.000 1.014 37 V CB -0.643 31.203 31.823 0.038 0.000 0.645 37 V HN 0.755 nan 8.190 nan 0.000 0.447 38 K N -0.368 120.080 120.400 0.081 0.000 2.063 38 K HA -0.270 4.034 4.320 -0.027 0.000 0.208 38 K C 2.320 179.008 176.600 0.147 0.000 1.048 38 K CA 1.823 58.170 56.287 0.099 0.000 0.928 38 K CB -0.220 32.319 32.500 0.065 0.000 0.713 38 K HN 0.470 nan 8.250 nan 0.000 0.442 39 Q N 0.025 119.907 119.800 0.138 0.000 2.079 39 Q HA -0.125 4.199 4.340 -0.027 0.000 0.200 39 Q C 2.120 178.271 176.000 0.252 0.000 0.974 39 Q CA 1.340 57.252 55.803 0.181 0.000 0.840 39 Q CB -0.048 28.777 28.738 0.144 0.000 0.898 39 Q HN 0.364 nan 8.270 nan 0.000 0.430 40 A N -0.119 122.845 122.820 0.239 0.000 1.877 40 A HA -0.196 4.108 4.320 -0.027 0.000 0.216 40 A C 2.141 179.931 177.584 0.343 0.000 1.186 40 A CA 1.841 54.081 52.037 0.339 0.000 0.620 40 A CB -0.891 18.185 19.000 0.127 0.000 0.822 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 S N -1.496 114.341 115.700 0.227 0.000 2.356 41 S HA -0.241 4.213 4.470 -0.027 0.000 0.223 41 S C 2.012 176.745 174.600 0.222 0.000 1.032 41 S CA 1.892 60.211 58.200 0.198 0.000 1.005 41 S CB -0.510 62.778 63.200 0.147 0.000 0.867 41 S HN 0.780 nan 8.310 nan 0.000 0.449 42 H N 0.933 120.109 119.070 0.177 0.000 2.293 42 H HA 0.115 4.655 4.556 -0.027 0.000 0.300 42 H C 1.889 177.356 175.328 0.231 0.000 1.082 42 H CA 2.101 58.284 56.048 0.226 0.000 1.308 42 H CB -0.341 29.546 29.762 0.208 0.000 1.375 42 H HN 0.343 nan 8.280 nan 0.000 0.495 43 L N -0.168 121.208 121.223 0.256 0.000 2.362 43 L HA -0.085 4.239 4.340 -0.027 0.000 0.219 43 L C 2.139 179.040 176.870 0.052 0.000 1.134 43 L CA 0.388 55.315 54.840 0.143 0.000 0.807 43 L CB -0.219 41.932 42.059 0.153 0.000 0.927 43 L HN 0.320 nan 8.230 nan 0.000 0.447 44 L N 0.123 121.416 121.223 0.115 0.000 2.179 44 L HA -0.111 4.213 4.340 -0.027 0.000 0.208 44 L C 2.393 179.293 176.870 0.050 0.000 1.096 44 L CA 1.665 56.558 54.840 0.088 0.000 0.779 44 L CB -0.386 41.858 42.059 0.308 0.000 0.922 44 L HN 0.008 nan 8.230 nan 0.000 0.443 45 K N -0.553 119.825 120.400 -0.036 0.000 2.021 45 K HA -0.066 4.238 4.320 -0.027 0.000 0.205 45 K C -0.287 176.062 176.600 -0.418 0.000 1.047 45 K CA 1.254 57.383 56.287 -0.263 0.000 0.943 45 K CB -0.343 31.798 32.500 -0.599 0.000 0.725 45 K HN 0.290 nan 8.250 nan 0.000 0.439 46 Y N 1.102 121.325 120.300 -0.128 0.000 2.335 46 Y HA 0.345 4.879 4.550 -0.027 0.000 0.339 46 Y C -0.640 175.211 175.900 -0.081 0.000 0.987 46 Y CA -1.256 56.765 58.100 -0.132 0.000 1.140 46 Y CB 1.284 39.584 38.460 -0.266 0.000 1.173 46 Y HN 0.027 nan 8.280 nan 0.000 0.486 47 D N 1.365 121.815 120.400 0.083 0.000 2.686 47 D HA 0.173 4.797 4.640 -0.027 0.000 0.249 47 D C 0.095 176.415 176.300 0.035 0.000 1.260 47 D CA -0.168 53.853 54.000 0.035 0.000 0.910 47 D CB 1.900 42.689 40.800 -0.019 0.000 1.323 47 D HN 0.508 nan 8.370 nan 0.000 0.561 48 S N 2.610 118.334 115.700 0.041 0.000 2.465 48 S HA -0.078 4.376 4.470 -0.027 0.000 0.241 48 S C 1.764 176.370 174.600 0.010 0.000 1.000 48 S CA 0.816 59.036 58.200 0.033 0.000 0.964 48 S CB 0.213 63.441 63.200 0.047 0.000 0.763 48 S HN 0.605 nan 8.310 nan 0.000 0.512 49 I N -0.519 120.049 120.570 -0.004 0.000 3.300 49 I HA 0.126 4.280 4.170 -0.027 0.000 0.279 49 I C 1.388 177.469 176.117 -0.060 0.000 1.172 49 I CA 0.516 61.798 61.300 -0.029 0.000 1.431 49 I CB 0.068 38.055 38.000 -0.021 0.000 1.240 49 I HN 0.147 nan 8.210 nan 0.000 0.453 50 L N 0.631 121.816 121.223 -0.063 0.000 2.529 50 L HA 0.335 4.659 4.340 -0.027 0.000 0.223 50 L C 1.062 177.877 176.870 -0.091 0.000 1.113 50 L CA 0.258 55.028 54.840 -0.117 0.000 0.861 50 L CB -0.482 41.503 42.059 -0.124 0.000 1.012 50 L HN 0.410 nan 8.230 nan 0.000 0.461 51 G N 0.033 108.811 108.800 -0.038 0.000 2.796 51 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.571 51 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.571 51 G C -0.216 174.696 174.900 0.021 0.000 1.370 51 G CA -0.586 44.511 45.100 -0.005 0.000 0.856 51 G HN -0.015 nan 8.290 nan 0.000 0.538 52 T N 1.413 115.998 114.554 0.051 0.000 2.853 52 T HA 0.354 4.688 4.350 -0.027 0.000 0.298 52 T C 0.386 175.126 174.700 0.067 0.000 0.978 52 T CA 0.150 62.273 62.100 0.038 0.000 1.152 52 T CB 0.554 69.458 68.868 0.061 0.000 0.914 52 T HN 0.740 nan 8.240 nan 0.000 0.539 53 F N 3.822 123.678 119.950 -0.157 0.000 2.557 53 F HA 0.103 4.614 4.527 -0.027 0.000 0.384 53 F C 0.738 176.467 175.800 -0.119 0.000 1.057 53 F CA -1.862 56.060 58.000 -0.129 0.000 1.169 53 F CB -0.108 38.800 39.000 -0.154 0.000 1.070 53 F HN 0.507 nan 8.300 nan 0.000 0.554 54 D N 5.036 125.493 120.400 0.094 0.000 2.600 54 D HA 0.461 5.085 4.640 -0.027 0.000 0.226 54 D C -0.807 175.281 176.300 -0.353 0.000 1.119 54 D CA 0.333 54.272 54.000 -0.100 0.000 1.051 54 D CB -0.479 40.326 40.800 0.008 0.000 1.106 54 D HN 0.671 nan 8.370 nan 0.000 0.491 55 A N 2.323 124.811 122.820 -0.553 0.000 2.597 55 A HA 0.384 4.688 4.320 -0.027 0.000 0.292 55 A C -1.271 176.053 177.584 -0.433 0.000 1.057 55 A CA -1.014 50.654 52.037 -0.614 0.000 0.674 55 A CB 1.011 19.264 19.000 -1.244 0.000 1.278 55 A HN 0.251 nan 8.150 nan 0.000 0.416 56 D N 0.724 120.956 120.400 -0.280 0.000 2.336 56 D HA 0.471 5.094 4.640 -0.027 0.000 0.249 56 D C -0.656 175.539 176.300 -0.176 0.000 1.213 56 D CA 0.609 54.502 54.000 -0.178 0.000 0.870 56 D CB 0.706 41.444 40.800 -0.104 0.000 1.076 56 D HN 0.345 nan 8.370 nan 0.000 0.483 57 V N 4.706 124.532 119.914 -0.147 0.000 2.540 57 V HA 0.570 4.674 4.120 -0.027 0.000 0.302 57 V C 0.067 176.145 176.094 -0.027 0.000 1.035 57 V CA -0.763 61.489 62.300 -0.080 0.000 0.873 57 V CB 1.759 33.548 31.823 -0.057 0.000 0.992 57 V HN 0.514 nan 8.190 nan 0.000 0.428 58 K N 1.169 121.573 120.400 0.007 0.000 2.579 58 K HA 0.569 4.873 4.320 -0.027 0.000 0.284 58 K C 0.025 176.649 176.600 0.041 0.000 0.990 58 K CA -0.418 55.888 56.287 0.031 0.000 0.880 58 K CB 2.504 35.015 32.500 0.019 0.000 1.488 58 K HN 0.866 nan 8.250 nan 0.000 0.425 59 T N -0.949 113.637 114.554 0.052 0.000 3.051 59 T HA 0.375 4.709 4.350 -0.027 0.000 0.356 59 T C 1.188 175.907 174.700 0.031 0.000 1.204 59 T CA 0.061 62.189 62.100 0.046 0.000 0.990 59 T CB -0.375 68.525 68.868 0.053 0.000 1.628 59 T HN 0.754 nan 8.240 nan 0.000 0.550 60 G N 0.562 109.373 108.800 0.018 0.000 2.390 60 G HA2 -0.230 3.714 3.960 -0.027 0.000 1.024 60 G HA3 -0.230 3.714 3.960 -0.027 0.000 1.024 60 G C 0.369 175.281 174.900 0.019 0.000 1.408 60 G CA 0.745 45.855 45.100 0.017 0.000 0.850 60 G HN 0.863 nan 8.290 nan 0.000 0.537 61 D N -0.579 119.831 120.400 0.016 0.000 2.354 61 D HA 0.082 4.706 4.640 -0.027 0.000 0.209 61 D C 1.827 178.138 176.300 0.017 0.000 1.015 61 D CA 1.276 55.287 54.000 0.017 0.000 0.867 61 D CB 0.238 41.047 40.800 0.014 0.000 0.933 61 D HN 0.446 nan 8.370 nan 0.000 0.520 62 S N -0.686 115.023 115.700 0.016 0.000 2.941 62 S HA 0.647 5.101 4.470 -0.027 0.000 0.248 62 S C -0.043 174.564 174.600 0.012 0.000 0.962 62 S CA -0.601 57.607 58.200 0.014 0.000 1.092 62 S CB 0.837 64.045 63.200 0.014 0.000 1.113 62 S HN 0.201 nan 8.310 nan 0.000 0.512 63 A N 1.302 124.128 122.820 0.010 0.000 2.586 63 A HA 0.847 5.151 4.320 -0.027 0.000 0.290 63 A C -1.220 176.368 177.584 0.006 0.000 1.086 63 A CA -0.949 51.090 52.037 0.004 0.000 0.665 63 A CB 0.678 19.683 19.000 0.007 0.000 1.279 63 A HN 1.056 nan 8.150 nan 0.000 0.423 64 I N -1.723 118.847 120.570 -0.000 0.000 3.042 64 I HA 0.917 5.071 4.170 -0.027 0.000 0.310 64 I C -0.329 175.796 176.117 0.012 0.000 1.117 64 I CA -0.746 60.561 61.300 0.012 0.000 1.003 64 I CB 2.454 40.465 38.000 0.017 0.000 1.228 64 I HN 0.847 nan 8.210 nan 0.000 0.443 65 S N 2.038 117.747 115.700 0.015 0.000 2.536 65 S HA 0.800 5.254 4.470 -0.027 0.000 0.287 65 S C -0.907 173.692 174.600 -0.002 0.000 1.101 65 S CA -0.628 57.577 58.200 0.009 0.000 0.950 65 S CB 1.824 65.026 63.200 0.003 0.000 1.056 65 S HN 0.617 nan 8.310 nan 0.000 0.481 66 V N 2.099 122.011 119.914 -0.003 0.000 2.349 66 V HA 0.447 4.551 4.120 -0.027 0.000 0.284 66 V C -0.606 175.461 176.094 -0.046 0.000 1.014 66 V CA -0.685 61.584 62.300 -0.053 0.000 0.826 66 V CB 0.344 32.156 31.823 -0.018 0.000 1.009 66 V HN 1.054 nan 8.190 nan 0.000 0.431 67 D N 4.181 124.531 120.400 -0.084 0.000 2.772 67 D HA -0.189 4.435 4.640 -0.027 0.000 0.233 67 D C 1.377 177.673 176.300 -0.008 0.000 1.143 67 D CA 1.993 55.968 54.000 -0.042 0.000 0.700 67 D CB -1.153 39.654 40.800 0.011 0.000 1.076 67 D HN 1.405 nan 8.370 nan 0.000 0.430 68 G N -0.221 108.572 108.800 -0.012 0.000 2.268 68 G HA2 -0.368 3.576 3.960 -0.027 0.000 0.240 68 G HA3 -0.368 3.576 3.960 -0.027 0.000 0.240 68 G C 0.367 175.271 174.900 0.007 0.000 1.010 68 G CA 0.506 45.604 45.100 -0.002 0.000 0.618 68 G HN 0.596 nan 8.290 nan 0.000 0.516 69 K N 1.432 121.842 120.400 0.018 0.000 2.349 69 K HA 0.514 4.818 4.320 -0.027 0.000 0.289 69 K C 0.261 176.872 176.600 0.020 0.000 1.064 69 K CA -0.432 55.869 56.287 0.024 0.000 0.947 69 K CB 0.715 33.241 32.500 0.044 0.000 1.007 69 K HN 0.049 nan 8.250 nan 0.000 0.478 70 V N 6.575 126.497 119.914 0.013 0.000 2.583 70 V HA 0.254 4.358 4.120 -0.027 0.000 0.287 70 V C 0.288 176.388 176.094 0.010 0.000 1.051 70 V CA -0.477 61.829 62.300 0.011 0.000 1.010 70 V CB 1.111 32.939 31.823 0.008 0.000 0.988 70 V HN 0.743 nan 8.190 nan 0.000 0.478 71 I N 4.487 125.060 120.570 0.005 0.000 2.410 71 I HA 0.412 4.566 4.170 -0.027 0.000 0.286 71 I C 0.062 176.171 176.117 -0.014 0.000 1.009 71 I CA -0.920 60.376 61.300 -0.006 0.000 1.111 71 I CB 1.383 39.378 38.000 -0.008 0.000 1.262 71 I HN 0.602 nan 8.210 nan 0.000 0.443 72 K N 5.566 125.966 120.400 0.001 0.000 2.469 72 K HA 0.263 4.567 4.320 -0.027 0.000 0.274 72 K C -1.412 175.190 176.600 0.002 0.000 0.983 72 K CA 0.223 56.519 56.287 0.014 0.000 0.974 72 K CB 0.742 33.268 32.500 0.043 0.000 0.913 72 K HN 0.357 nan 8.250 nan 0.000 0.493 73 V N 5.782 125.699 119.914 0.005 0.000 2.482 73 V HA 0.387 4.490 4.120 -0.027 0.000 0.295 73 V C -0.636 175.472 176.094 0.023 0.000 1.026 73 V CA -0.787 61.510 62.300 -0.006 0.000 0.856 73 V CB 1.241 33.044 31.823 -0.033 0.000 1.001 73 V HN 0.695 nan 8.190 nan 0.000 0.424 74 V N 1.755 121.696 119.914 0.045 0.000 3.103 74 V HA 0.941 5.045 4.120 -0.027 0.000 0.318 74 V C -0.164 175.949 176.094 0.032 0.000 1.114 74 V CA -0.714 61.605 62.300 0.031 0.000 1.020 74 V CB 2.221 34.054 31.823 0.017 0.000 1.085 74 V HN 0.784 nan 8.190 nan 0.000 0.446 75 S N 1.277 116.983 115.700 0.010 0.000 2.775 75 S HA 0.530 4.984 4.470 -0.027 0.000 0.277 75 S C -1.591 173.010 174.600 0.001 0.000 1.156 75 S CA -0.370 57.843 58.200 0.023 0.000 1.081 75 S CB 0.228 63.447 63.200 0.030 0.000 1.054 75 S HN 1.119 nan 8.310 nan 0.000 0.482 76 D N 2.635 123.037 120.400 0.004 0.000 2.931 76 D HA 0.288 4.911 4.640 -0.027 0.000 0.215 76 D C 0.584 176.896 176.300 0.019 0.000 1.297 76 D CA -0.433 53.557 54.000 -0.016 0.000 0.892 76 D CB 1.474 42.224 40.800 -0.083 0.000 1.642 76 D HN 0.514 nan 8.370 nan 0.000 0.560 77 R N 1.425 121.952 120.500 0.044 0.000 2.235 77 R HA 0.007 4.331 4.340 -0.027 0.000 0.213 77 R C 0.579 176.943 176.300 0.107 0.000 1.059 77 R CA 0.339 56.502 56.100 0.105 0.000 0.997 77 R CB 0.158 30.517 30.300 0.099 0.000 0.884 77 R HN 0.164 nan 8.270 nan 0.000 0.462 78 N N 1.005 119.706 118.700 0.000 0.000 2.527 78 N HA 0.108 4.832 4.740 -0.027 0.000 0.236 78 N C -2.176 173.210 175.510 -0.206 0.000 0.999 78 N CA -2.331 50.673 53.050 -0.076 0.000 0.935 78 N CB 1.592 40.043 38.487 -0.060 0.000 1.132 78 N HN -0.179 nan 8.380 nan 0.000 0.511 79 P HA -0.121 nan 4.420 nan 0.000 0.228 79 P C 1.323 178.398 177.300 -0.375 0.000 1.151 79 P CA 0.601 63.425 63.100 -0.459 0.000 0.770 79 P CB 0.240 31.371 31.700 -0.948 0.000 0.786 80 V N -2.886 116.854 119.914 -0.289 0.000 3.217 80 V HA 0.026 4.130 4.120 -0.027 0.000 0.264 80 V C 1.045 177.029 176.094 -0.183 0.000 1.135 80 V CA 1.351 63.530 62.300 -0.202 0.000 1.142 80 V CB -1.569 30.169 31.823 -0.142 0.000 0.754 80 V HN 0.039 nan 8.190 nan 0.000 0.484 81 N N 0.533 119.109 118.700 -0.207 0.000 2.268 81 N HA 0.363 5.087 4.740 -0.027 0.000 0.204 81 N C -0.054 175.283 175.510 -0.288 0.000 1.124 81 N CA -0.229 52.704 53.050 -0.195 0.000 0.838 81 N CB 0.172 38.576 38.487 -0.139 0.000 0.994 81 N HN 0.446 nan 8.380 nan 0.000 0.489 82 L N 1.422 122.377 121.223 -0.447 0.000 2.418 82 L HA 0.314 4.638 4.340 -0.027 0.000 0.265 82 L C -1.757 174.737 176.870 -0.627 0.000 1.143 82 L CA -1.688 52.684 54.840 -0.781 0.000 0.809 82 L CB 0.591 41.726 42.059 -1.541 0.000 1.124 82 L HN -0.088 nan 8.230 nan 0.000 0.456 83 P HA 0.074 nan 4.420 nan 0.000 0.206 83 P C 0.249 177.631 177.300 0.137 0.000 1.854 83 P CA -0.105 62.888 63.100 -0.178 0.000 0.969 83 P CB -0.168 31.488 31.700 -0.074 0.000 1.843 84 W N 0.699 122.010 121.300 0.018 0.000 2.409 84 W HA -0.043 4.601 4.660 -0.027 0.000 0.299 84 W C 2.392 178.923 176.519 0.020 0.000 1.203 84 W CA 0.536 57.892 57.345 0.018 0.000 1.298 84 W CB -0.767 28.713 29.460 0.033 0.000 1.127 84 W HN 0.159 nan 8.180 nan 0.000 0.528 85 G N 0.790 109.750 108.800 0.267 0.000 2.433 85 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.216 85 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.216 85 G C 1.001 175.975 174.900 0.123 0.000 1.186 85 G CA 1.524 46.719 45.100 0.160 0.000 0.779 85 G HN 0.082 nan 8.290 nan 0.000 0.543 86 D N 0.414 120.877 120.400 0.104 0.000 2.182 86 D HA -0.072 4.552 4.640 -0.027 0.000 0.201 86 D C 2.449 178.802 176.300 0.088 0.000 0.986 86 D CA 0.870 54.916 54.000 0.076 0.000 0.847 86 D CB -0.180 40.651 40.800 0.051 0.000 0.942 86 D HN 0.346 nan 8.370 nan 0.000 0.467 87 M N -1.158 118.522 119.600 0.132 0.000 2.510 87 M HA 0.146 4.610 4.480 -0.027 0.000 0.256 87 M C 1.048 177.395 176.300 0.079 0.000 1.132 87 M CA 0.577 55.947 55.300 0.116 0.000 1.105 87 M CB 0.687 33.392 32.600 0.175 0.000 1.375 87 M HN 0.068 nan 8.290 nan 0.000 0.477 88 G N 1.977 110.832 108.800 0.090 0.000 2.182 88 G HA2 -0.193 3.751 3.960 -0.027 0.000 0.248 88 G HA3 -0.193 3.751 3.960 -0.027 0.000 0.248 88 G C -0.078 174.833 174.900 0.018 0.000 1.042 88 G CA -0.512 44.622 45.100 0.057 0.000 0.775 88 G HN 0.330 nan 8.290 nan 0.000 0.501 89 I N 1.242 121.825 120.570 0.021 0.000 2.662 89 I HA 0.075 4.229 4.170 -0.027 0.000 0.285 89 I C 1.155 177.221 176.117 -0.084 0.000 1.161 89 I CA -0.006 61.234 61.300 -0.101 0.000 1.415 89 I CB 0.549 38.394 38.000 -0.258 0.000 1.385 89 I HN 0.136 nan 8.210 nan 0.000 0.552 90 D N 4.936 125.249 120.400 -0.146 0.000 2.149 90 D HA 0.014 4.638 4.640 -0.027 0.000 0.206 90 D C 0.474 176.763 176.300 -0.018 0.000 0.967 90 D CA 1.157 55.086 54.000 -0.118 0.000 0.848 90 D CB 0.402 40.902 40.800 -0.500 0.000 0.998 90 D HN 0.273 nan 8.370 nan 0.000 0.474 91 L N 0.882 122.017 121.223 -0.146 0.000 2.409 91 L HA 0.355 4.679 4.340 -0.027 0.000 0.272 91 L C -1.281 175.428 176.870 -0.269 0.000 0.980 91 L CA -0.708 54.066 54.840 -0.111 0.000 0.826 91 L CB 2.327 44.353 42.059 -0.054 0.000 1.268 91 L HN -0.332 nan 8.230 nan 0.000 0.407 92 V N 6.182 125.913 119.914 -0.305 0.000 2.370 92 V HA 0.411 4.515 4.120 -0.027 0.000 0.279 92 V C 0.029 175.925 176.094 -0.329 0.000 1.029 92 V CA -0.562 61.457 62.300 -0.467 0.000 0.870 92 V CB 1.541 32.963 31.823 -0.668 0.000 0.984 92 V HN 0.489 nan 8.190 nan 0.000 0.451 93 I N 4.422 124.785 120.570 -0.345 0.000 2.281 93 I HA 0.259 4.413 4.170 -0.027 0.000 0.293 93 I C 0.636 176.635 176.117 -0.195 0.000 1.085 93 I CA -0.261 60.844 61.300 -0.325 0.000 1.257 93 I CB 0.689 38.336 38.000 -0.587 0.000 1.430 93 I HN 0.575 nan 8.210 nan 0.000 0.489 94 E N 5.229 125.378 120.200 -0.085 0.000 2.029 94 E HA 0.265 4.599 4.350 -0.027 0.000 0.276 94 E C 0.867 177.519 176.600 0.087 0.000 1.163 94 E CA -0.032 56.407 56.400 0.065 0.000 0.909 94 E CB 0.945 30.748 29.700 0.173 0.000 1.046 94 E HN 0.723 nan 8.360 nan 0.000 0.406 95 G N 2.204 111.064 108.800 0.100 0.000 3.993 95 G HA2 -0.048 3.896 3.960 -0.027 0.000 0.294 95 G HA3 -0.048 3.896 3.960 -0.027 0.000 0.294 95 G C 1.059 176.033 174.900 0.125 0.000 1.043 95 G CA 0.236 45.395 45.100 0.098 0.000 0.839 95 G HN 0.486 nan 8.290 nan 0.000 0.516 96 T N -3.672 110.982 114.554 0.167 0.000 3.054 96 T HA 0.304 4.638 4.350 -0.027 0.000 0.259 96 T C 2.102 176.835 174.700 0.055 0.000 1.092 96 T CA 1.162 63.347 62.100 0.142 0.000 1.121 96 T CB 0.088 69.090 68.868 0.223 0.000 0.912 96 T HN 1.208 nan 8.240 nan 0.000 0.489 97 G N 0.743 109.573 108.800 0.049 0.000 2.184 97 G HA2 -0.322 3.622 3.960 -0.027 0.000 0.264 97 G HA3 -0.322 3.622 3.960 -0.027 0.000 0.264 97 G C 0.905 175.753 174.900 -0.086 0.000 0.975 97 G CA 0.764 45.862 45.100 -0.002 0.000 0.642 97 G HN 1.478 nan 8.290 nan 0.000 0.536 98 V N -4.051 115.741 119.914 -0.204 0.000 3.645 98 V HA 0.669 4.773 4.120 -0.027 0.000 0.275 98 V C 0.783 176.473 176.094 -0.673 0.000 1.356 98 V CA 0.382 62.394 62.300 -0.480 0.000 1.051 98 V CB -0.155 31.246 31.823 -0.704 0.000 0.828 98 V HN 0.314 nan 8.190 nan 0.000 0.441 99 F N 2.066 122.047 119.950 0.051 0.000 2.438 99 F HA 0.570 5.081 4.527 -0.027 0.000 0.315 99 F C 0.990 176.827 175.800 0.063 0.000 1.258 99 F CA -0.536 57.493 58.000 0.047 0.000 1.180 99 F CB 1.315 40.346 39.000 0.052 0.000 1.412 99 F HN 0.036 nan 8.300 nan 0.000 0.544 100 V N -2.877 117.110 119.914 0.123 0.000 3.621 100 V HA 0.213 4.317 4.120 -0.027 0.000 0.285 100 V C 0.289 176.434 176.094 0.085 0.000 1.346 100 V CA -0.039 62.320 62.300 0.099 0.000 1.104 100 V CB -0.660 31.193 31.823 0.050 0.000 0.913 100 V HN 0.325 nan 8.190 nan 0.000 0.432 101 D N -0.550 119.906 120.400 0.092 0.000 2.442 101 D HA 0.327 4.951 4.640 -0.027 0.000 0.254 101 D C 1.110 177.460 176.300 0.082 0.000 1.069 101 D CA -0.972 53.070 54.000 0.070 0.000 1.017 101 D CB 1.227 42.058 40.800 0.051 0.000 1.172 101 D HN -0.109 nan 8.370 nan 0.000 0.561 102 R N -0.506 120.029 120.500 0.060 0.000 2.083 102 R HA -0.108 4.216 4.340 -0.027 0.000 0.237 102 R C 1.049 177.383 176.300 0.056 0.000 1.137 102 R CA 1.569 57.703 56.100 0.056 0.000 0.951 102 R CB -0.218 30.105 30.300 0.038 0.000 0.851 102 R HN 0.536 nan 8.270 nan 0.000 0.434 103 D N -0.644 119.787 120.400 0.052 0.000 2.178 103 D HA -0.091 4.533 4.640 -0.027 0.000 0.201 103 D C 1.777 178.113 176.300 0.059 0.000 0.980 103 D CA 1.417 55.443 54.000 0.045 0.000 0.842 103 D CB -0.300 40.524 40.800 0.040 0.000 0.948 103 D HN 0.394 nan 8.370 nan 0.000 0.472 104 G N 0.763 109.633 108.800 0.117 0.000 2.425 104 G HA2 -0.053 3.891 3.960 -0.027 0.000 0.213 104 G HA3 -0.053 3.891 3.960 -0.027 0.000 0.213 104 G C 1.712 176.670 174.900 0.097 0.000 1.201 104 G CA 0.935 46.169 45.100 0.223 0.000 0.799 104 G HN 0.351 nan 8.290 nan 0.000 0.534 105 A N 0.865 123.777 122.820 0.153 0.000 1.972 105 A HA 0.177 4.481 4.320 -0.027 0.000 0.219 105 A C 2.618 180.255 177.584 0.087 0.000 1.169 105 A CA 1.933 54.067 52.037 0.163 0.000 0.635 105 A CB -0.937 18.182 19.000 0.199 0.000 0.810 105 A HN 0.545 nan 8.150 nan 0.000 0.446 106 G N -0.199 108.631 108.800 0.051 0.000 2.470 106 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.220 106 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.220 106 G C 1.512 176.407 174.900 -0.008 0.000 1.121 106 G CA 0.965 46.089 45.100 0.039 0.000 0.766 106 G HN 0.617 nan 8.290 nan 0.000 0.553 107 K N -0.290 120.034 120.400 -0.127 0.000 2.280 107 K HA -0.087 4.217 4.320 -0.027 0.000 0.202 107 K C 2.049 178.546 176.600 -0.171 0.000 1.047 107 K CA 0.888 57.046 56.287 -0.216 0.000 0.942 107 K CB -0.156 32.097 32.500 -0.410 0.000 0.739 107 K HN 0.347 nan 8.250 nan 0.000 0.457 108 H N 0.636 119.715 119.070 0.015 0.000 2.428 108 H HA -0.003 4.536 4.556 -0.028 0.000 0.296 108 H C 2.110 177.559 175.328 0.203 0.000 1.062 108 H CA 0.960 57.119 56.048 0.184 0.000 1.350 108 H CB -0.030 29.868 29.762 0.227 0.000 1.403 108 H HN 0.134 nan 8.280 nan 0.000 0.533 109 L N 0.392 121.749 121.223 0.224 0.000 2.109 109 L HA -0.157 4.167 4.340 -0.027 0.000 0.207 109 L C 2.539 179.475 176.870 0.110 0.000 1.086 109 L CA 0.946 55.880 54.840 0.156 0.000 0.760 109 L CB -0.426 41.694 42.059 0.102 0.000 0.910 109 L HN 0.189 nan 8.230 nan 0.000 0.437 110 Q N 0.143 119.980 119.800 0.063 0.000 2.124 110 Q HA -0.168 4.156 4.340 -0.027 0.000 0.202 110 Q C 2.267 178.283 176.000 0.026 0.000 0.977 110 Q CA 1.563 57.380 55.803 0.024 0.000 0.850 110 Q CB -0.228 28.499 28.738 -0.019 0.000 0.901 110 Q HN 0.561 nan 8.270 nan 0.000 0.429 111 A N -0.356 122.487 122.820 0.039 0.000 2.206 111 A HA 0.237 4.541 4.320 -0.027 0.000 0.211 111 A C 1.492 179.146 177.584 0.116 0.000 1.158 111 A CA 0.999 53.040 52.037 0.007 0.000 0.761 111 A CB -0.079 18.839 19.000 -0.136 0.000 0.801 111 A HN 0.487 nan 8.150 nan 0.000 0.473 112 G N -2.508 106.397 108.800 0.175 0.000 2.192 112 G HA2 0.177 4.121 3.960 -0.027 0.000 0.193 112 G HA3 0.177 4.121 3.960 -0.027 0.000 0.193 112 G C 0.390 175.431 174.900 0.235 0.000 0.999 112 G CA 0.053 45.266 45.100 0.188 0.000 0.659 112 G HN 1.453 nan 8.290 nan 0.000 0.503 113 A N 0.228 123.234 122.820 0.310 0.000 2.407 113 A HA 0.679 4.983 4.320 -0.027 0.000 0.248 113 A C 1.242 178.922 177.584 0.159 0.000 1.082 113 A CA 1.018 53.171 52.037 0.193 0.000 0.785 113 A CB 0.377 19.459 19.000 0.137 0.000 1.020 113 A HN 0.362 nan 8.150 nan 0.000 0.489 114 K N 0.297 120.794 120.400 0.161 0.000 2.186 114 K HA 0.067 4.371 4.320 -0.027 0.000 0.202 114 K C 0.628 177.326 176.600 0.164 0.000 1.052 114 K CA 0.992 57.401 56.287 0.204 0.000 0.965 114 K CB 0.175 32.902 32.500 0.379 0.000 0.746 114 K HN 0.642 nan 8.250 nan 0.000 0.457 115 K N 0.380 120.883 120.400 0.172 0.000 2.556 115 K HA 0.356 4.660 4.320 -0.027 0.000 0.274 115 K C -1.856 174.789 176.600 0.075 0.000 0.966 115 K CA -0.641 55.724 56.287 0.129 0.000 0.865 115 K CB 2.453 35.080 32.500 0.212 0.000 1.444 115 K HN -0.251 nan 8.250 nan 0.000 0.433 116 V N 3.214 123.173 119.914 0.074 0.000 2.638 116 V HA 0.464 4.568 4.120 -0.027 0.000 0.306 116 V C -0.893 175.231 176.094 0.050 0.000 1.052 116 V CA -0.917 61.409 62.300 0.043 0.000 0.885 116 V CB 1.674 33.562 31.823 0.108 0.000 0.999 116 V HN 0.683 nan 8.190 nan 0.000 0.424 117 L N 5.924 127.147 121.223 0.001 0.000 2.318 117 L HA 0.621 4.945 4.340 -0.027 0.000 0.277 117 L C -0.702 176.176 176.870 0.013 0.000 1.008 117 L CA -0.385 54.458 54.840 0.005 0.000 0.846 117 L CB 0.849 42.878 42.059 -0.050 0.000 1.220 117 L HN 0.585 nan 8.230 nan 0.000 0.423 118 I N 3.601 124.210 120.570 0.066 0.000 2.416 118 I HA 0.077 4.231 4.170 -0.027 0.000 0.288 118 I C 1.203 177.384 176.117 0.107 0.000 1.051 118 I CA -0.161 61.193 61.300 0.090 0.000 1.375 118 I CB 1.501 39.567 38.000 0.110 0.000 1.407 118 I HN 0.600 nan 8.210 nan 0.000 0.516 119 T N 3.158 117.784 114.554 0.122 0.000 3.624 119 T HA 0.609 4.943 4.350 -0.027 0.000 0.231 119 T C 0.052 174.899 174.700 0.244 0.000 0.865 119 T CA -0.268 61.978 62.100 0.244 0.000 0.926 119 T CB -0.476 68.532 68.868 0.233 0.000 1.189 119 T HN 0.769 nan 8.240 nan 0.000 0.640 120 A N 0.837 123.767 122.820 0.184 0.000 2.490 120 A HA 0.732 5.036 4.320 -0.027 0.000 0.292 120 A C -3.002 174.633 177.584 0.085 0.000 1.047 120 A CA -1.503 50.589 52.037 0.092 0.000 0.632 120 A CB 0.196 19.221 19.000 0.042 0.000 1.323 120 A HN 0.236 nan 8.150 nan 0.000 0.448 121 P HA 0.253 nan 4.420 nan 0.000 0.321 121 P C -0.812 176.509 177.300 0.034 0.000 1.338 121 P CA 0.171 63.291 63.100 0.034 0.000 0.764 121 P CB 0.280 31.988 31.700 0.012 0.000 1.641 122 K N -0.532 119.882 120.400 0.024 0.000 2.468 122 K HA 0.582 4.886 4.320 -0.027 0.000 0.252 122 K C 0.174 176.781 176.600 0.013 0.000 0.932 122 K CA -0.201 56.095 56.287 0.014 0.000 0.794 122 K CB 1.785 34.294 32.500 0.014 0.000 1.241 122 K HN 0.839 nan 8.250 nan 0.000 0.428 123 G N 2.302 111.105 108.800 0.005 0.000 2.466 123 G HA2 -0.248 3.696 3.960 -0.027 0.000 0.218 123 G HA3 -0.248 3.696 3.960 -0.027 0.000 0.218 123 G C -1.102 173.798 174.900 -0.001 0.000 1.237 123 G CA -0.047 45.056 45.100 0.005 0.000 0.954 123 G HN 0.614 nan 8.290 nan 0.000 0.580 124 D N 0.820 121.221 120.400 0.002 0.000 2.622 124 D HA 0.557 5.181 4.640 -0.027 0.000 0.262 124 D C 0.217 176.515 176.300 -0.003 0.000 1.189 124 D CA -0.292 53.705 54.000 -0.006 0.000 0.985 124 D CB -0.440 40.356 40.800 -0.006 0.000 0.994 124 D HN 0.537 nan 8.370 nan 0.000 0.513 125 I N 2.644 123.209 120.570 -0.009 0.000 2.389 125 I HA 0.328 4.482 4.170 -0.027 0.000 0.288 125 I C -1.993 174.095 176.117 -0.048 0.000 0.999 125 I CA -2.481 58.817 61.300 -0.003 0.000 1.129 125 I CB 1.879 39.891 38.000 0.020 0.000 1.288 125 I HN 0.094 nan 8.210 nan 0.000 0.444 126 P HA 0.019 nan 4.420 nan 0.000 0.260 126 P C -0.681 176.402 177.300 -0.363 0.000 1.185 126 P CA 0.337 63.306 63.100 -0.218 0.000 0.763 126 P CB 0.274 31.942 31.700 -0.053 0.000 0.776 127 T N 3.751 118.007 114.554 -0.497 0.000 2.823 127 T HA 0.545 4.879 4.350 -0.027 0.000 0.279 127 T C -0.727 173.644 174.700 -0.549 0.000 0.998 127 T CA -0.137 61.755 62.100 -0.347 0.000 0.994 127 T CB 0.459 69.231 68.868 -0.160 0.000 0.960 127 T HN 0.131 nan 8.240 nan 0.000 0.448 128 Y N 0.444 120.763 120.300 0.032 0.000 2.524 128 Y HA 0.626 5.157 4.550 -0.032 0.000 0.347 128 Y C -0.501 175.400 175.900 0.002 0.000 1.005 128 Y CA -1.167 56.945 58.100 0.020 0.000 1.025 128 Y CB 1.842 40.312 38.460 0.017 0.000 1.275 128 Y HN 0.302 nan 8.280 nan 0.000 0.460 129 V N 3.310 123.320 119.914 0.159 0.000 2.443 129 V HA 0.301 4.405 4.120 -0.027 0.000 0.293 129 V C -0.587 175.541 176.094 0.057 0.000 1.021 129 V CA -1.056 61.289 62.300 0.075 0.000 0.848 129 V CB 1.683 33.530 31.823 0.039 0.000 0.998 129 V HN 0.599 nan 8.190 nan 0.000 0.424 130 V N 5.039 124.965 119.914 0.019 0.000 2.540 130 V HA 0.400 4.504 4.120 -0.027 0.000 0.297 130 V C 1.459 177.558 176.094 0.009 0.000 1.024 130 V CA 1.813 64.113 62.300 0.001 0.000 1.105 130 V CB 0.368 32.171 31.823 -0.034 0.000 0.938 130 V HN 1.310 nan 8.190 nan 0.000 0.482 131 G N 3.479 112.289 108.800 0.016 0.000 2.176 131 G HA2 -0.203 3.741 3.960 -0.027 0.000 0.232 131 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.232 131 G C 0.297 175.213 174.900 0.027 0.000 0.986 131 G CA 0.223 45.336 45.100 0.021 0.000 0.643 131 G HN 0.666 nan 8.290 nan 0.000 0.522 132 V N 0.071 120.005 119.914 0.033 0.000 3.029 132 V HA 0.261 4.365 4.120 -0.027 0.000 0.230 132 V C 1.339 177.465 176.094 0.052 0.000 1.254 132 V CA 1.784 64.104 62.300 0.033 0.000 1.276 132 V CB 0.454 32.288 31.823 0.019 0.000 1.080 132 V HN 0.733 nan 8.190 nan 0.000 0.495 133 N N -0.007 118.746 118.700 0.088 0.000 2.286 133 N HA 0.004 4.728 4.740 -0.027 0.000 0.245 133 N C 1.215 176.849 175.510 0.206 0.000 1.363 133 N CA 0.295 53.422 53.050 0.130 0.000 0.822 133 N CB 0.275 38.839 38.487 0.128 0.000 1.345 133 N HN 0.363 nan 8.380 nan 0.000 0.494 134 E N 1.246 121.522 120.200 0.127 0.000 2.265 134 E HA -0.207 4.127 4.350 -0.027 0.000 0.196 134 E C 0.456 177.057 176.600 0.001 0.000 0.996 134 E CA 1.229 57.652 56.400 0.038 0.000 0.832 134 E CB -0.046 29.637 29.700 -0.028 0.000 0.756 134 E HN 0.353 nan 8.360 nan 0.000 0.491 135 E N 0.855 121.083 120.200 0.046 0.000 2.409 135 E HA -0.013 4.321 4.350 -0.027 0.000 0.198 135 E C 1.785 178.419 176.600 0.056 0.000 1.024 135 E CA 1.018 57.442 56.400 0.040 0.000 0.861 135 E CB -0.646 29.077 29.700 0.037 0.000 0.788 135 E HN 0.514 nan 8.360 nan 0.000 0.521 136 G N -0.468 108.400 108.800 0.113 0.000 2.985 136 G HA2 -0.131 3.813 3.960 -0.027 0.000 0.209 136 G HA3 -0.131 3.813 3.960 -0.027 0.000 0.209 136 G C 0.148 175.150 174.900 0.170 0.000 1.165 136 G CA -0.397 44.803 45.100 0.166 0.000 0.776 136 G HN 0.240 nan 8.290 nan 0.000 0.541 137 Y N 3.165 123.336 120.300 -0.216 0.000 2.497 137 Y HA 0.406 4.953 4.550 -0.005 0.000 0.334 137 Y C 0.246 176.064 175.900 -0.137 0.000 1.199 137 Y CA -0.445 57.388 58.100 -0.445 0.000 1.425 137 Y CB 0.751 38.737 38.460 -0.790 0.000 1.291 137 Y HN 0.018 nan 8.280 nan 0.000 0.562 138 T N 2.574 116.592 114.554 -0.893 0.000 2.900 138 T HA 0.147 4.481 4.350 -0.027 0.000 0.295 138 T C 0.223 174.342 174.700 -0.968 0.000 1.044 138 T CA -0.680 60.984 62.100 -0.728 0.000 0.995 138 T CB 1.185 69.872 68.868 -0.301 0.000 1.072 138 T HN 0.793 nan 8.240 nan 0.000 0.473 139 H N 1.930 120.590 119.070 -0.684 0.000 2.541 139 H HA 0.063 4.596 4.556 -0.038 0.000 0.289 139 H C 1.953 177.060 175.328 -0.367 0.000 1.054 139 H CA 1.703 57.451 56.048 -0.500 0.000 1.250 139 H CB -0.305 29.220 29.762 -0.395 0.000 1.369 139 H HN 0.778 nan 8.280 nan 0.000 0.578 140 A N -0.294 122.301 122.820 -0.374 0.000 2.119 140 A HA -0.031 4.273 4.320 -0.027 0.000 0.216 140 A C 0.670 178.113 177.584 -0.236 0.000 1.152 140 A CA 0.468 52.333 52.037 -0.287 0.000 0.708 140 A CB 0.062 18.964 19.000 -0.163 0.000 0.805 140 A HN 0.355 nan 8.150 nan 0.000 0.460 141 D N 1.179 121.453 120.400 -0.211 0.000 2.389 141 D HA 0.106 4.730 4.640 -0.027 0.000 0.263 141 D C 1.385 177.659 176.300 -0.044 0.000 1.255 141 D CA 1.036 55.007 54.000 -0.048 0.000 0.914 141 D CB 1.061 41.933 40.800 0.120 0.000 1.116 141 D HN 0.454 nan 8.370 nan 0.000 0.502 142 T N -0.079 114.452 114.554 -0.038 0.000 3.043 142 T HA 0.097 4.431 4.350 -0.027 0.000 0.263 142 T C 1.060 175.788 174.700 0.048 0.000 1.094 142 T CA 0.316 62.402 62.100 -0.023 0.000 1.127 142 T CB 0.367 69.223 68.868 -0.020 0.000 0.905 142 T HN 0.312 nan 8.240 nan 0.000 0.490 143 I N 2.134 122.748 120.570 0.073 0.000 2.548 143 I HA 0.518 4.672 4.170 -0.027 0.000 0.287 143 I C -0.735 175.457 176.117 0.124 0.000 1.103 143 I CA -1.379 59.980 61.300 0.097 0.000 1.049 143 I CB 2.227 40.278 38.000 0.085 0.000 1.232 143 I HN 0.239 nan 8.210 nan 0.000 0.429 144 I N 1.822 122.480 120.570 0.147 0.000 3.108 144 I HA 0.807 4.961 4.170 -0.027 0.000 0.312 144 I C -0.633 175.562 176.117 0.131 0.000 1.095 144 I CA -0.620 60.791 61.300 0.186 0.000 1.000 144 I CB 2.330 40.526 38.000 0.325 0.000 1.229 144 I HN 0.499 nan 8.210 nan 0.000 0.454 145 S N 1.402 117.172 115.700 0.117 0.000 2.526 145 S HA 0.399 4.853 4.470 -0.027 0.000 0.293 145 S C -0.294 174.374 174.600 0.114 0.000 1.092 145 S CA -0.620 57.637 58.200 0.094 0.000 0.980 145 S CB 1.537 64.769 63.200 0.053 0.000 1.048 145 S HN 0.807 nan 8.310 nan 0.000 0.483 146 N N 2.690 121.467 118.700 0.128 0.000 2.251 146 N HA 0.481 5.205 4.740 -0.027 0.000 0.217 146 N C 0.387 176.014 175.510 0.196 0.000 1.124 146 N CA 0.744 53.864 53.050 0.118 0.000 0.843 146 N CB 0.130 38.624 38.487 0.012 0.000 1.024 146 N HN 1.083 nan 8.380 nan 0.000 0.501 147 A N -0.730 122.192 122.820 0.170 0.000 6.365 147 A HA -0.134 4.170 4.320 -0.027 0.000 0.240 147 A C 0.280 177.989 177.584 0.209 0.000 2.238 147 A CA 0.452 52.576 52.037 0.146 0.000 0.699 147 A CB -2.076 16.990 19.000 0.110 0.000 0.959 147 A HN 0.830 nan 8.150 nan 0.000 0.362 148 S N -1.409 114.357 115.700 0.110 0.000 2.722 148 S HA 0.515 4.969 4.470 -0.027 0.000 0.292 148 S C 1.522 176.133 174.600 0.019 0.000 1.135 148 S CA 0.327 58.517 58.200 -0.016 0.000 1.003 148 S CB 0.933 64.118 63.200 -0.024 0.000 1.067 148 S HN 2.442 nan 8.310 nan 0.000 0.546 149 C N -0.030 119.189 119.300 -0.136 0.000 2.429 149 C HA 0.002 4.446 4.460 -0.027 0.000 0.277 149 C C 2.497 177.553 174.990 0.110 0.000 1.262 149 C CA 1.253 60.338 59.018 0.112 0.000 1.733 149 C CB -2.263 25.589 27.740 0.187 0.000 2.010 149 C HN 0.894 nan 8.230 nan 0.000 0.483 150 T N 1.270 115.885 114.554 0.102 0.000 2.821 150 T HA -0.108 4.226 4.350 -0.027 0.000 0.267 150 T C 1.859 176.451 174.700 -0.180 0.000 1.046 150 T CA 2.292 64.326 62.100 -0.110 0.000 1.139 150 T CB -0.620 68.306 68.868 0.098 0.000 0.871 150 T HN 0.708 nan 8.240 nan 0.000 0.454 151 T N 1.995 116.510 114.554 -0.066 0.000 2.867 151 T HA -0.066 4.268 4.350 -0.027 0.000 0.268 151 T C 1.902 176.555 174.700 -0.079 0.000 1.057 151 T CA 1.091 63.149 62.100 -0.070 0.000 1.136 151 T CB -0.374 68.486 68.868 -0.014 0.000 0.874 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 N N -0.114 118.575 118.700 -0.019 0.000 2.396 152 N HA -0.020 4.704 4.740 -0.027 0.000 0.180 152 N C 1.915 177.376 175.510 -0.082 0.000 1.028 152 N CA 0.555 53.606 53.050 0.001 0.000 0.893 152 N CB -0.188 38.379 38.487 0.133 0.000 0.967 152 N HN 0.415 nan 8.380 nan 0.000 0.440 153 C N -0.736 118.424 119.300 -0.232 0.000 2.505 153 C HA 0.233 4.677 4.460 -0.027 0.000 0.279 153 C C 2.284 177.149 174.990 -0.208 0.000 1.316 153 C CA -0.048 58.800 59.018 -0.283 0.000 1.720 153 C CB -0.995 26.257 27.740 -0.814 0.000 2.050 153 C HN 0.391 nan 8.230 nan 0.000 0.493 154 L N 2.230 123.247 121.223 -0.344 0.000 1.993 154 L HA 0.214 4.538 4.340 -0.027 0.000 0.206 154 L C 2.833 179.295 176.870 -0.680 0.000 1.074 154 L CA 2.528 56.997 54.840 -0.620 0.000 0.746 154 L CB -1.233 40.579 42.059 -0.412 0.000 0.896 154 L HN 0.362 nan 8.230 nan 0.000 0.435 155 A N 0.129 122.739 122.820 -0.350 0.000 1.909 155 A HA -0.257 4.047 4.320 -0.027 0.000 0.221 155 A C 0.090 177.559 177.584 -0.191 0.000 1.223 155 A CA 2.679 54.577 52.037 -0.233 0.000 0.658 155 A CB -2.331 16.598 19.000 -0.119 0.000 0.831 155 A HN 0.443 nan 8.150 nan 0.000 0.462 156 P HA -0.194 nan 4.420 nan 0.000 0.214 156 P C 1.475 178.802 177.300 0.046 0.000 1.163 156 P CA 1.802 64.890 63.100 -0.021 0.000 0.889 156 P CB -0.276 31.437 31.700 0.022 0.000 0.790 157 F N -2.408 117.514 119.950 -0.047 0.000 2.615 157 F HA 0.077 4.588 4.527 -0.026 0.000 0.297 157 F C 1.638 177.534 175.800 0.161 0.000 1.124 157 F CA 0.372 58.375 58.000 0.005 0.000 1.451 157 F CB -1.624 37.131 39.000 -0.408 0.000 1.103 157 F HN -0.298 nan 8.300 nan 0.000 0.569 158 V N 1.269 121.009 119.914 -0.289 0.000 2.427 158 V HA -0.238 3.866 4.120 -0.027 0.000 0.248 158 V C 2.695 178.802 176.094 0.021 0.000 1.051 158 V CA 2.108 64.322 62.300 -0.143 0.000 1.048 158 V CB -0.647 31.007 31.823 -0.282 0.000 0.666 158 V HN 0.437 nan 8.190 nan 0.000 0.456 159 K N -0.082 120.322 120.400 0.008 0.000 2.057 159 K HA -0.160 4.144 4.320 -0.027 0.000 0.207 159 K C 2.011 178.661 176.600 0.083 0.000 1.049 159 K CA 1.639 57.948 56.287 0.036 0.000 0.931 159 K CB -0.115 32.401 32.500 0.027 0.000 0.714 159 K HN 0.346 nan 8.250 nan 0.000 0.440 160 V N 1.598 121.614 119.914 0.170 0.000 2.358 160 V HA -0.231 3.873 4.120 -0.027 0.000 0.246 160 V C 2.299 178.476 176.094 0.138 0.000 1.047 160 V CA 1.465 63.872 62.300 0.179 0.000 1.035 160 V CB -0.343 31.692 31.823 0.352 0.000 0.658 160 V HN 0.310 nan 8.190 nan 0.000 0.452 161 L N 0.072 121.459 121.223 0.272 0.000 2.046 161 L HA -0.209 4.115 4.340 -0.027 0.000 0.208 161 L C 2.401 179.381 176.870 0.182 0.000 1.077 161 L CA 2.046 57.064 54.840 0.297 0.000 0.747 161 L CB -0.605 41.669 42.059 0.359 0.000 0.896 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 D N -0.571 119.895 120.400 0.111 0.000 2.117 162 D HA -0.242 4.381 4.640 -0.027 0.000 0.198 162 D C 2.166 178.470 176.300 0.007 0.000 0.982 162 D CA 1.120 55.157 54.000 0.060 0.000 0.828 162 D CB 0.157 40.979 40.800 0.037 0.000 0.967 162 D HN 0.181 nan 8.370 nan 0.000 0.464 163 Q N 0.187 119.973 119.800 -0.023 0.000 2.079 163 Q HA -0.062 4.262 4.340 -0.027 0.000 0.200 163 Q C 1.906 177.807 176.000 -0.166 0.000 0.974 163 Q CA 1.454 57.215 55.803 -0.070 0.000 0.840 163 Q CB 0.055 28.758 28.738 -0.058 0.000 0.898 163 Q HN 0.054 nan 8.270 nan 0.000 0.430 164 K N -1.242 118.973 120.400 -0.308 0.000 2.186 164 K HA 0.007 4.311 4.320 -0.027 0.000 0.202 164 K C 0.849 176.929 176.600 -0.866 0.000 1.052 164 K CA 0.867 56.740 56.287 -0.690 0.000 0.965 164 K CB 0.295 32.131 32.500 -1.106 0.000 0.746 164 K HN 0.267 nan 8.250 nan 0.000 0.457 165 F N -0.627 119.300 119.950 -0.038 0.000 2.834 165 F HA 0.271 4.782 4.527 -0.026 0.000 0.332 165 F C 0.559 176.350 175.800 -0.015 0.000 1.056 165 F CA 0.014 57.993 58.000 -0.034 0.000 1.178 165 F CB 0.582 39.553 39.000 -0.049 0.000 1.037 165 F HN -0.025 nan 8.300 nan 0.000 0.580 166 G N 2.548 111.423 108.800 0.125 0.000 3.429 166 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.605 166 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.605 166 G C -0.579 174.376 174.900 0.092 0.000 0.973 166 G CA -0.751 44.397 45.100 0.080 0.000 0.774 166 G HN 0.222 nan 8.290 nan 0.000 0.422 167 I N 3.499 124.112 120.570 0.073 0.000 2.337 167 I HA 0.216 4.370 4.170 -0.027 0.000 0.291 167 I C 1.785 177.926 176.117 0.039 0.000 1.046 167 I CA -0.682 60.655 61.300 0.062 0.000 1.324 167 I CB 0.814 38.847 38.000 0.055 0.000 1.409 167 I HN 0.502 nan 8.210 nan 0.000 0.494 168 I N 5.989 126.581 120.570 0.035 0.000 2.296 168 I HA -0.056 4.098 4.170 -0.027 0.000 0.242 168 I C 0.904 177.032 176.117 0.018 0.000 1.087 168 I CA 1.014 62.328 61.300 0.024 0.000 1.393 168 I CB -0.080 37.934 38.000 0.022 0.000 1.093 168 I HN 0.595 nan 8.210 nan 0.000 0.421 169 K N 0.530 120.941 120.400 0.019 0.000 2.607 169 K HA 0.621 4.925 4.320 -0.027 0.000 0.287 169 K C -1.098 175.511 176.600 0.016 0.000 0.996 169 K CA -0.704 55.591 56.287 0.013 0.000 0.876 169 K CB 2.061 34.567 32.500 0.009 0.000 1.496 169 K HN 0.063 nan 8.250 nan 0.000 0.415 170 G N 0.043 108.850 108.800 0.011 0.000 2.623 170 G HA2 0.619 4.563 3.960 -0.027 0.000 0.290 170 G HA3 0.619 4.563 3.960 -0.027 0.000 0.290 170 G C -1.452 173.453 174.900 0.008 0.000 1.437 170 G CA -0.342 44.767 45.100 0.015 0.000 0.798 170 G HN 0.917 nan 8.290 nan 0.000 0.488 171 T N -1.675 112.886 114.554 0.012 0.000 2.896 171 T HA 0.768 5.102 4.350 -0.027 0.000 0.297 171 T C -0.335 174.373 174.700 0.012 0.000 1.108 171 T CA -0.724 61.381 62.100 0.008 0.000 1.004 171 T CB 2.051 70.923 68.868 0.007 0.000 1.159 171 T HN 1.412 nan 8.240 nan 0.000 0.499 172 M N 1.389 120.993 119.600 0.008 0.000 2.484 172 M HA 0.611 5.075 4.480 -0.027 0.000 0.289 172 M C -2.052 174.257 176.300 0.014 0.000 1.206 172 M CA -0.316 54.992 55.300 0.014 0.000 0.892 172 M CB 2.354 34.958 32.600 0.006 0.000 1.712 172 M HN 0.745 nan 8.290 nan 0.000 0.462 173 T N 2.134 116.699 114.554 0.019 0.000 2.879 173 T HA 0.463 4.797 4.350 -0.027 0.000 0.290 173 T C -1.004 173.718 174.700 0.036 0.000 0.993 173 T CA -0.348 61.765 62.100 0.022 0.000 0.975 173 T CB 1.670 70.544 68.868 0.011 0.000 0.981 173 T HN 0.722 nan 8.240 nan 0.000 0.439 174 T N 2.282 116.875 114.554 0.066 0.000 2.792 174 T HA 0.457 4.791 4.350 -0.027 0.000 0.280 174 T C -0.286 174.477 174.700 0.104 0.000 0.990 174 T CA -0.407 61.761 62.100 0.114 0.000 0.960 174 T CB 0.567 69.573 68.868 0.230 0.000 0.939 174 T HN 0.477 nan 8.240 nan 0.000 0.439 175 T N 6.065 120.651 114.554 0.053 0.000 2.794 175 T HA 0.238 4.572 4.350 -0.027 0.000 0.304 175 T C -0.477 174.246 174.700 0.039 0.000 0.973 175 T CA -0.337 61.785 62.100 0.037 0.000 0.972 175 T CB -0.329 68.530 68.868 -0.014 0.000 0.952 175 T HN 0.543 nan 8.240 nan 0.000 0.509 176 H N 2.081 121.138 119.070 -0.021 0.000 2.469 176 H HA 0.418 4.958 4.556 -0.027 0.000 0.342 176 H C 0.039 175.332 175.328 -0.058 0.000 1.115 176 H CA -0.460 55.557 56.048 -0.052 0.000 1.204 176 H CB 1.434 31.192 29.762 -0.007 0.000 1.492 176 H HN 0.440 nan 8.280 nan 0.000 0.499 177 S N 3.406 119.049 115.700 -0.096 0.000 2.576 177 S HA 0.028 4.482 4.470 -0.027 0.000 0.272 177 S C -0.365 174.304 174.600 0.115 0.000 1.352 177 S CA -0.326 57.816 58.200 -0.098 0.000 1.021 177 S CB -0.014 63.021 63.200 -0.275 0.000 0.887 177 S HN 0.490 nan 8.310 nan 0.000 0.542 178 Y N 0.328 120.691 120.300 0.103 0.000 2.357 178 Y HA 0.560 5.094 4.550 -0.027 0.000 0.340 178 Y C 0.688 176.636 175.900 0.079 0.000 1.260 178 Y CA -0.953 57.193 58.100 0.077 0.000 1.425 178 Y CB -0.381 38.099 38.460 0.033 0.000 1.326 178 Y HN 0.594 nan 8.280 nan 0.000 0.580 179 T N -2.532 112.202 114.554 0.300 0.000 2.887 179 T HA 0.502 4.836 4.350 -0.027 0.000 0.292 179 T C 1.008 175.805 174.700 0.163 0.000 1.087 179 T CA -0.560 61.660 62.100 0.201 0.000 1.009 179 T CB 1.275 70.207 68.868 0.108 0.000 1.203 179 T HN 0.940 nan 8.240 nan 0.000 0.518 180 G N -0.143 108.731 108.800 0.125 0.000 2.516 180 G HA2 -0.180 3.764 3.960 -0.027 0.000 0.221 180 G HA3 -0.180 3.764 3.960 -0.027 0.000 0.221 180 G C 0.933 175.878 174.900 0.076 0.000 1.107 180 G CA 1.035 46.190 45.100 0.091 0.000 0.747 180 G HN 0.894 nan 8.290 nan 0.000 0.567 181 D N -0.671 119.776 120.400 0.078 0.000 2.371 181 D HA 0.035 4.659 4.640 -0.027 0.000 0.221 181 D C 1.412 177.768 176.300 0.093 0.000 0.986 181 D CA 0.258 54.327 54.000 0.114 0.000 0.899 181 D CB 0.118 40.982 40.800 0.107 0.000 0.902 181 D HN 0.364 nan 8.370 nan 0.000 0.530 182 Q N -0.056 119.757 119.800 0.023 0.000 2.193 182 Q HA 0.393 4.717 4.340 -0.027 0.000 0.246 182 Q C -0.332 175.658 176.000 -0.017 0.000 0.959 182 Q CA -0.911 54.865 55.803 -0.045 0.000 0.904 182 Q CB 1.198 29.908 28.738 -0.047 0.000 1.238 182 Q HN -0.033 nan 8.270 nan 0.000 0.469 183 R N 1.442 121.921 120.500 -0.035 0.000 2.349 183 R HA 0.118 4.442 4.340 -0.027 0.000 0.299 183 R C 0.743 176.998 176.300 -0.076 0.000 1.027 183 R CA -0.460 55.624 56.100 -0.026 0.000 0.958 183 R CB 0.623 30.923 30.300 0.001 0.000 1.047 183 R HN 0.575 nan 8.270 nan 0.000 0.468 184 L N 2.499 123.676 121.223 -0.076 0.000 2.012 184 L HA 0.017 4.341 4.340 -0.027 0.000 0.210 184 L C 0.365 177.184 176.870 -0.084 0.000 1.073 184 L CA 1.990 56.766 54.840 -0.107 0.000 0.748 184 L CB -0.255 41.759 42.059 -0.075 0.000 0.891 184 L HN 0.465 nan 8.230 nan 0.000 0.431 185 L N -0.689 120.503 121.223 -0.052 0.000 2.350 185 L HA 0.302 4.626 4.340 -0.027 0.000 0.260 185 L C -0.706 176.148 176.870 -0.027 0.000 1.015 185 L CA -1.259 53.559 54.840 -0.038 0.000 0.821 185 L CB 1.614 43.657 42.059 -0.027 0.000 1.370 185 L HN -0.169 nan 8.230 nan 0.000 0.416 186 D N 1.964 122.352 120.400 -0.021 0.000 2.479 186 D HA 0.313 4.937 4.640 -0.027 0.000 0.257 186 D C 0.092 176.390 176.300 -0.003 0.000 1.230 186 D CA 0.545 54.538 54.000 -0.012 0.000 0.912 186 D CB 0.842 41.636 40.800 -0.011 0.000 1.130 186 D HN 0.638 nan 8.370 nan 0.000 0.515 187 A N 2.030 124.853 122.820 0.005 0.000 3.955 187 A HA 0.796 5.100 4.320 -0.027 0.000 0.175 187 A C -0.117 177.484 177.584 0.029 0.000 0.682 187 A CA -0.233 51.812 52.037 0.015 0.000 0.834 187 A CB 0.441 19.450 19.000 0.015 0.000 1.657 187 A HN 0.464 nan 8.150 nan 0.000 0.820 191 R N 0.492 120.992 120.500 0.001 0.000 2.070 191 R HA -0.075 4.249 4.340 -0.027 0.000 0.233 191 R C 0.454 176.827 176.300 0.122 0.000 1.137 191 R CA 1.127 57.250 56.100 0.038 0.000 0.945 191 R CB -0.920 29.372 30.300 -0.012 0.000 0.845 191 R HN 0.414 nan 8.270 nan 0.000 0.430 192 D N 2.040 122.620 120.400 0.301 0.000 2.348 192 D HA -0.009 4.615 4.640 -0.027 0.000 0.259 192 D C 0.958 177.295 176.300 0.063 0.000 1.296 192 D CA -0.165 53.923 54.000 0.148 0.000 0.931 192 D CB 0.783 41.632 40.800 0.080 0.000 1.067 192 D HN -0.095 nan 8.370 nan 0.000 0.503 193 L N 4.382 125.627 121.223 0.036 0.000 2.349 193 L HA -0.122 4.202 4.340 -0.027 0.000 0.220 193 L C 2.307 179.168 176.870 -0.014 0.000 1.130 193 L CA 1.222 56.072 54.840 0.017 0.000 0.791 193 L CB -0.692 41.374 42.059 0.012 0.000 0.918 193 L HN 0.443 nan 8.230 nan 0.000 0.444 194 R N -0.864 119.613 120.500 -0.038 0.000 2.112 194 R HA 0.049 4.373 4.340 -0.027 0.000 0.216 194 R C 2.004 178.246 176.300 -0.095 0.000 1.080 194 R CA 0.270 56.338 56.100 -0.053 0.000 0.996 194 R CB -0.137 30.135 30.300 -0.046 0.000 0.902 194 R HN 0.301 nan 8.270 nan 0.000 0.449 195 R N 0.764 121.156 120.500 -0.179 0.000 2.316 195 R HA 0.082 4.406 4.340 -0.027 0.000 0.202 195 R C 1.826 177.984 176.300 -0.236 0.000 1.029 195 R CA 0.645 56.564 56.100 -0.302 0.000 1.018 195 R CB 0.024 29.919 30.300 -0.676 0.000 0.888 195 R HN 0.161 nan 8.270 nan 0.000 0.471 196 A N 1.103 123.861 122.820 -0.104 0.000 2.067 196 A HA -0.005 4.298 4.320 -0.027 0.000 0.217 196 A C 0.698 178.266 177.584 -0.025 0.000 1.156 196 A CA 0.470 52.502 52.037 -0.008 0.000 0.683 196 A CB 0.109 19.130 19.000 0.035 0.000 0.808 196 A HN 0.016 nan 8.150 nan 0.000 0.455 197 R N 0.094 120.569 120.500 -0.042 0.000 2.441 197 R HA 0.446 4.770 4.340 -0.027 0.000 0.284 197 R C 0.299 176.570 176.300 -0.048 0.000 1.070 197 R CA 0.183 56.261 56.100 -0.036 0.000 1.047 197 R CB -0.226 30.056 30.300 -0.030 0.000 1.016 197 R HN 0.238 nan 8.270 nan 0.000 0.477 198 A N 2.141 124.934 122.820 -0.045 0.000 2.547 198 A HA 0.050 4.354 4.320 -0.027 0.000 0.269 198 A C 1.440 178.977 177.584 -0.077 0.000 1.041 198 A CA 0.881 52.881 52.037 -0.063 0.000 0.855 198 A CB -0.296 18.675 19.000 -0.048 0.000 0.934 198 A HN 0.856 nan 8.150 nan 0.000 0.521 199 A N 2.229 124.974 122.820 -0.126 0.000 1.969 199 A HA -0.077 4.227 4.320 -0.027 0.000 0.218 199 A C 1.871 179.373 177.584 -0.136 0.000 1.169 199 A CA 1.800 53.753 52.037 -0.141 0.000 0.635 199 A CB -0.571 18.292 19.000 -0.228 0.000 0.810 199 A HN 0.957 nan 8.150 nan 0.000 0.445 200 C N -0.707 118.477 119.300 -0.193 0.000 2.626 200 C HA 0.311 4.755 4.460 -0.027 0.000 0.266 200 C C 1.908 176.895 174.990 -0.005 0.000 1.317 200 C CA 0.090 59.061 59.018 -0.080 0.000 1.716 200 C CB -1.413 26.262 27.740 -0.109 0.000 1.819 200 C HN 0.580 nan 8.230 nan 0.000 0.578 201 L N 0.055 121.266 121.223 -0.020 0.000 2.638 201 L HA 0.229 4.553 4.340 -0.027 0.000 0.232 201 L C -0.175 176.700 176.870 0.008 0.000 1.099 201 L CA 0.522 55.360 54.840 -0.003 0.000 0.883 201 L CB -0.284 41.766 42.059 -0.014 0.000 1.136 201 L HN 0.322 nan 8.230 nan 0.000 0.492 202 N N -0.542 118.165 118.700 0.011 0.000 2.321 202 N HA 0.468 5.192 4.740 -0.027 0.000 0.290 202 N C -0.982 174.546 175.510 0.031 0.000 1.212 202 N CA -0.589 52.470 53.050 0.016 0.000 0.767 202 N CB 2.400 40.888 38.487 0.001 0.000 1.494 202 N HN -0.085 nan 8.380 nan 0.000 0.479 203 I N 1.650 122.236 120.570 0.026 0.000 2.322 203 I HA 0.160 4.314 4.170 -0.027 0.000 0.292 203 I C -0.705 175.422 176.117 0.017 0.000 1.060 203 I CA -0.383 60.934 61.300 0.029 0.000 1.309 203 I CB 0.405 38.421 38.000 0.027 0.000 1.415 203 I HN 0.160 nan 8.210 nan 0.000 0.492 204 V N 9.449 129.374 119.914 0.017 0.000 2.294 204 V HA 0.283 4.387 4.120 -0.027 0.000 0.272 204 V C -2.184 173.905 176.094 -0.009 0.000 1.027 204 V CA -1.840 60.458 62.300 -0.003 0.000 0.823 204 V CB 0.924 32.737 31.823 -0.017 0.000 1.030 204 V HN 0.530 nan 8.190 nan 0.000 0.457 205 P HA 0.365 nan 4.420 nan 0.000 0.271 205 P C -0.026 177.258 177.300 -0.027 0.000 1.216 205 P CA 0.493 63.586 63.100 -0.012 0.000 0.771 205 P CB 1.080 32.775 31.700 -0.008 0.000 0.864 206 T N 0.434 114.970 114.554 -0.030 0.000 2.637 206 T HA 0.436 4.770 4.350 -0.027 0.000 0.303 206 T C -0.992 173.687 174.700 -0.035 0.000 1.288 206 T CA -0.518 61.556 62.100 -0.044 0.000 1.040 206 T CB 0.210 69.034 68.868 -0.074 0.000 1.644 206 T HN 0.272 nan 8.240 nan 0.000 0.480 207 S N 0.830 116.506 115.700 -0.040 0.000 2.481 207 S HA 0.418 4.872 4.470 -0.027 0.000 0.276 207 S C -0.045 174.534 174.600 -0.036 0.000 1.247 207 S CA -0.220 57.962 58.200 -0.031 0.000 1.053 207 S CB 0.690 63.875 63.200 -0.024 0.000 0.925 207 S HN 0.617 nan 8.310 nan 0.000 0.491 208 T N 3.676 118.217 114.554 -0.022 0.000 3.336 208 T HA 0.480 4.814 4.350 -0.027 0.000 0.384 208 T C 1.457 176.147 174.700 -0.016 0.000 1.704 208 T CA 0.148 62.237 62.100 -0.017 0.000 1.334 208 T CB -0.818 68.047 68.868 -0.005 0.000 1.131 208 T HN 1.185 nan 8.240 nan 0.000 0.684 209 G N 2.339 111.128 108.800 -0.020 0.000 2.359 209 G HA2 -0.358 3.586 3.960 -0.027 0.000 0.311 209 G HA3 -0.358 3.586 3.960 -0.027 0.000 0.311 209 G C 0.927 175.820 174.900 -0.012 0.000 1.025 209 G CA 1.338 46.427 45.100 -0.018 0.000 0.694 209 G HN 0.857 nan 8.290 nan 0.000 0.542 210 A N -1.457 121.354 122.820 -0.016 0.000 1.937 210 A HA 0.745 5.049 4.320 -0.027 0.000 0.198 210 A C 2.439 180.001 177.584 -0.037 0.000 1.635 210 A CA 1.357 53.376 52.037 -0.030 0.000 1.111 210 A CB -0.760 18.212 19.000 -0.047 0.000 1.165 210 A HN 1.336 nan 8.150 nan 0.000 0.460 211 A N 1.914 124.716 122.820 -0.031 0.000 1.884 211 A HA -0.262 4.042 4.320 -0.027 0.000 0.219 211 A C 2.092 179.657 177.584 -0.031 0.000 1.197 211 A CA 2.438 54.457 52.037 -0.031 0.000 0.637 211 A CB -0.604 18.384 19.000 -0.020 0.000 0.827 211 A HN 0.621 nan 8.150 nan 0.000 0.450 212 K N -1.037 119.347 120.400 -0.026 0.000 2.098 212 K HA 0.311 4.615 4.320 -0.027 0.000 0.203 212 K C 2.174 178.756 176.600 -0.031 0.000 1.051 212 K CA 0.960 57.232 56.287 -0.025 0.000 0.957 212 K CB -0.542 31.946 32.500 -0.020 0.000 0.738 212 K HN 0.279 nan 8.250 nan 0.000 0.447 213 A N 2.111 124.912 122.820 -0.031 0.000 1.986 213 A HA -0.125 4.179 4.320 -0.027 0.000 0.220 213 A C 2.433 179.992 177.584 -0.042 0.000 1.171 213 A CA 1.697 53.714 52.037 -0.033 0.000 0.640 213 A CB -0.923 18.061 19.000 -0.026 0.000 0.811 213 A HN 0.133 nan 8.150 nan 0.000 0.451 214 V N -0.434 119.448 119.914 -0.052 0.000 2.407 214 V HA -0.244 3.859 4.120 -0.027 0.000 0.248 214 V C 2.965 179.028 176.094 -0.051 0.000 1.055 214 V CA 1.837 64.098 62.300 -0.065 0.000 1.049 214 V CB -1.061 30.708 31.823 -0.089 0.000 0.662 214 V HN 0.634 nan 8.190 nan 0.000 0.455 215 A N -0.691 122.104 122.820 -0.042 0.000 2.067 215 A HA -0.075 4.229 4.320 -0.027 0.000 0.219 215 A C 2.191 179.755 177.584 -0.033 0.000 1.158 215 A CA 1.248 53.265 52.037 -0.033 0.000 0.661 215 A CB -0.391 18.592 19.000 -0.027 0.000 0.801 215 A HN 0.514 nan 8.150 nan 0.000 0.452 216 L N -0.265 120.934 121.223 -0.040 0.000 2.056 216 L HA -0.132 4.192 4.340 -0.027 0.000 0.207 216 L C 2.472 179.311 176.870 -0.051 0.000 1.078 216 L CA 1.635 56.445 54.840 -0.049 0.000 0.749 216 L CB -0.288 41.735 42.059 -0.060 0.000 0.901 216 L HN 0.458 nan 8.230 nan 0.000 0.433 217 V N -3.890 115.999 119.914 -0.043 0.000 3.506 217 V HA 0.112 4.216 4.120 -0.027 0.000 0.263 217 V C 0.918 177.005 176.094 -0.012 0.000 1.203 217 V CA 0.252 62.538 62.300 -0.024 0.000 1.133 217 V CB 0.060 31.875 31.823 -0.014 0.000 0.802 217 V HN 0.206 nan 8.190 nan 0.000 0.459 218 L N 0.841 122.051 121.223 -0.021 0.000 2.480 218 L HA 0.423 4.747 4.340 -0.027 0.000 0.253 218 L C -1.946 174.914 176.870 -0.016 0.000 1.324 218 L CA -1.346 53.485 54.840 -0.016 0.000 0.916 218 L CB 1.921 43.965 42.059 -0.025 0.000 1.160 218 L HN 0.027 nan 8.230 nan 0.000 0.503 219 P HA -0.195 nan 4.420 nan 0.000 0.217 219 P C 1.234 178.528 177.300 -0.009 0.000 1.148 219 P CA 1.245 64.338 63.100 -0.012 0.000 0.834 219 P CB 0.240 31.935 31.700 -0.008 0.000 0.783 220 N N -1.126 117.570 118.700 -0.006 0.000 2.443 220 N HA -0.097 4.627 4.740 -0.027 0.000 0.184 220 N C 1.144 176.652 175.510 -0.004 0.000 1.037 220 N CA 0.742 53.790 53.050 -0.003 0.000 0.896 220 N CB -0.663 37.824 38.487 -0.000 0.000 0.959 220 N HN 0.073 nan 8.380 nan 0.000 0.442 221 L N -0.133 121.085 121.223 -0.009 0.000 2.592 221 L HA 0.139 4.463 4.340 -0.027 0.000 0.227 221 L C 0.694 177.556 176.870 -0.013 0.000 1.127 221 L CA -0.011 54.822 54.840 -0.011 0.000 0.884 221 L CB -0.185 41.862 42.059 -0.021 0.000 1.065 221 L HN -0.020 nan 8.230 nan 0.000 0.457 222 K N 1.382 121.774 120.400 -0.012 0.000 2.511 222 K HA -0.021 4.283 4.320 -0.027 0.000 0.280 222 K C 1.237 177.831 176.600 -0.009 0.000 1.008 222 K CA 0.981 57.260 56.287 -0.013 0.000 1.050 222 K CB 0.176 32.669 32.500 -0.011 0.000 0.889 222 K HN 0.299 nan 8.250 nan 0.000 0.484 223 G N 4.144 112.938 108.800 -0.010 0.000 2.186 223 G HA2 -0.339 3.605 3.960 -0.027 0.000 0.266 223 G HA3 -0.339 3.605 3.960 -0.027 0.000 0.266 223 G C 0.773 175.669 174.900 -0.006 0.000 0.982 223 G CA 1.069 46.164 45.100 -0.008 0.000 0.670 223 G HN 0.725 nan 8.290 nan 0.000 0.533 224 K N -0.993 119.403 120.400 -0.007 0.000 2.352 224 K HA 0.423 4.727 4.320 -0.027 0.000 0.194 224 K C 0.900 177.498 176.600 -0.005 0.000 1.038 224 K CA 0.271 56.556 56.287 -0.003 0.000 1.023 224 K CB 0.401 32.900 32.500 -0.001 0.000 0.840 224 K HN 0.409 nan 8.250 nan 0.000 0.519 225 L N 0.247 121.463 121.223 -0.011 0.000 2.333 225 L HA 0.452 4.776 4.340 -0.027 0.000 0.263 225 L C -0.524 176.338 176.870 -0.014 0.000 1.014 225 L CA -1.133 53.699 54.840 -0.014 0.000 0.820 225 L CB 1.674 43.718 42.059 -0.025 0.000 1.352 225 L HN -0.066 nan 8.230 nan 0.000 0.421 226 N N -0.589 118.104 118.700 -0.012 0.000 3.046 226 N HA 0.776 5.500 4.740 -0.027 0.000 0.243 226 N C -1.288 174.217 175.510 -0.008 0.000 1.452 226 N CA 0.146 53.190 53.050 -0.010 0.000 0.882 226 N CB 2.705 41.188 38.487 -0.007 0.000 1.425 226 N HN 0.838 nan 8.380 nan 0.000 0.517 227 G N -0.346 108.450 108.800 -0.006 0.000 2.430 227 G HA2 0.571 4.515 3.960 -0.027 0.000 0.300 227 G HA3 0.571 4.515 3.960 -0.027 0.000 0.300 227 G C -1.721 173.179 174.900 -0.001 0.000 1.330 227 G CA -0.125 44.974 45.100 -0.002 0.000 0.813 227 G HN 0.734 nan 8.290 nan 0.000 0.487 228 I N -3.031 117.542 120.570 0.004 0.000 3.352 228 I HA 0.996 5.150 4.170 -0.027 0.000 0.316 228 I C -0.192 175.933 176.117 0.013 0.000 1.214 228 I CA -1.717 59.585 61.300 0.003 0.000 0.934 228 I CB 1.547 39.547 38.000 0.001 0.000 1.310 228 I HN 1.395 nan 8.210 nan 0.000 0.475 229 A N 1.870 124.695 122.820 0.008 0.000 2.401 229 A HA 0.916 5.220 4.320 -0.027 0.000 0.310 229 A C -1.323 176.271 177.584 0.017 0.000 1.075 229 A CA -0.578 51.472 52.037 0.023 0.000 0.746 229 A CB 1.337 20.336 19.000 -0.002 0.000 1.277 229 A HN 0.744 nan 8.150 nan 0.000 0.425 230 L N 3.278 124.525 121.223 0.041 0.000 2.353 230 L HA 0.408 4.732 4.340 -0.027 0.000 0.270 230 L C -0.185 176.721 176.870 0.060 0.000 1.003 230 L CA -0.838 54.023 54.840 0.035 0.000 0.862 230 L CB 1.177 43.253 42.059 0.030 0.000 1.221 230 L HN 0.637 nan 8.230 nan 0.000 0.430 231 R N 2.679 123.208 120.500 0.048 0.000 2.389 231 R HA 0.449 4.773 4.340 -0.027 0.000 0.295 231 R C -0.252 176.104 176.300 0.092 0.000 1.075 231 R CA -0.227 55.924 56.100 0.084 0.000 1.005 231 R CB 1.421 31.754 30.300 0.055 0.000 0.987 231 R HN 0.455 nan 8.270 nan 0.000 0.452 232 V N 0.418 120.401 119.914 0.116 0.000 3.074 232 V HA 0.539 4.643 4.120 -0.027 0.000 0.314 232 V C -2.358 173.844 176.094 0.180 0.000 1.117 232 V CA -2.672 59.696 62.300 0.112 0.000 1.014 232 V CB 2.338 34.205 31.823 0.074 0.000 1.057 232 V HN 0.440 nan 8.190 nan 0.000 0.438 233 P HA 0.166 nan 4.420 nan 0.000 0.262 233 P C -0.154 177.257 177.300 0.185 0.000 1.647 233 P CA 0.564 63.837 63.100 0.288 0.000 0.865 233 P CB -0.870 30.938 31.700 0.181 0.000 1.834 234 T N -3.704 110.826 114.554 -0.040 0.000 2.863 234 T HA 0.407 4.741 4.350 -0.027 0.000 0.285 234 T C -2.123 172.152 174.700 -0.709 0.000 1.009 234 T CA -2.517 59.459 62.100 -0.206 0.000 0.989 234 T CB 2.430 71.225 68.868 -0.121 0.000 1.004 234 T HN -0.164 nan 8.240 nan 0.000 0.455 235 P HA 0.058 nan 4.420 nan 0.000 0.225 235 P C 0.013 177.070 177.300 -0.406 0.000 1.156 235 P CA 0.655 63.318 63.100 -0.728 0.000 0.787 235 P CB 0.119 31.680 31.700 -0.232 0.000 0.802 236 N N -1.594 116.940 118.700 -0.277 0.000 2.815 236 N HA 0.343 5.067 4.740 -0.027 0.000 0.253 236 N C -1.975 173.439 175.510 -0.160 0.000 1.202 236 N CA -0.388 52.551 53.050 -0.184 0.000 0.925 236 N CB 1.269 39.695 38.487 -0.103 0.000 1.622 236 N HN -0.269 nan 8.380 nan 0.000 0.497 237 V N 0.598 120.398 119.914 -0.190 0.000 3.231 237 V HA -0.050 4.054 4.120 -0.027 0.000 0.466 237 V C -0.648 175.282 176.094 -0.274 0.000 0.682 237 V CA 0.040 62.238 62.300 -0.170 0.000 2.006 237 V CB -1.190 30.618 31.823 -0.026 0.000 2.469 237 V HN 0.829 nan 8.190 nan 0.000 0.497 238 S N 2.150 117.535 115.700 -0.526 0.000 2.811 238 S HA 0.954 5.408 4.470 -0.027 0.000 0.311 238 S C -0.599 173.771 174.600 -0.382 0.000 1.152 238 S CA -0.281 57.555 58.200 -0.608 0.000 0.864 238 S CB 2.524 65.022 63.200 -1.170 0.000 1.226 238 S HN 1.789 nan 8.310 nan 0.000 0.541 239 V N 1.654 121.439 119.914 -0.215 0.000 2.891 239 V HA 0.668 4.772 4.120 -0.027 0.000 0.304 239 V C -1.483 174.622 176.094 0.019 0.000 1.171 239 V CA -0.656 61.538 62.300 -0.177 0.000 0.943 239 V CB 1.738 33.101 31.823 -0.768 0.000 1.037 239 V HN 0.869 nan 8.190 nan 0.000 0.427 240 V N 2.599 122.559 119.914 0.076 0.000 2.532 240 V HA 0.803 4.907 4.120 -0.027 0.000 0.295 240 V C -0.564 175.510 176.094 -0.034 0.000 1.041 240 V CA -0.336 62.000 62.300 0.060 0.000 0.926 240 V CB 1.661 33.533 31.823 0.081 0.000 0.992 240 V HN 0.972 nan 8.190 nan 0.000 0.457 241 D N 3.651 124.043 120.400 -0.013 0.000 2.453 241 D HA 0.535 5.159 4.640 -0.027 0.000 0.238 241 D C -1.007 175.312 176.300 0.033 0.000 1.088 241 D CA -0.263 53.720 54.000 -0.027 0.000 0.854 241 D CB 1.594 42.366 40.800 -0.046 0.000 1.076 241 D HN 0.787 nan 8.370 nan 0.000 0.533 242 L N 4.530 125.801 121.223 0.080 0.000 2.322 242 L HA 0.687 5.010 4.340 -0.027 0.000 0.281 242 L C -1.563 175.360 176.870 0.088 0.000 1.014 242 L CA -0.630 54.280 54.840 0.117 0.000 0.815 242 L CB 1.793 44.008 42.059 0.260 0.000 1.247 242 L HN 0.259 nan 8.230 nan 0.000 0.421 243 V N 5.660 125.609 119.914 0.059 0.000 2.487 243 V HA 0.748 4.852 4.120 -0.027 0.000 0.298 243 V C -0.659 175.461 176.094 0.043 0.000 1.028 243 V CA -0.467 61.858 62.300 0.041 0.000 0.860 243 V CB 1.879 33.715 31.823 0.021 0.000 0.991 243 V HN 0.696 nan 8.190 nan 0.000 0.427 244 V N 2.112 122.052 119.914 0.043 0.000 2.971 244 V HA 0.663 4.767 4.120 -0.027 0.000 0.309 244 V C -0.778 175.329 176.094 0.021 0.000 1.130 244 V CA -0.807 61.516 62.300 0.039 0.000 0.964 244 V CB 1.814 33.676 31.823 0.064 0.000 1.029 244 V HN 0.909 nan 8.190 nan 0.000 0.427 245 Q N 2.466 122.277 119.800 0.018 0.000 2.278 245 Q HA 0.710 5.034 4.340 -0.027 0.000 0.257 245 Q C -0.625 175.388 176.000 0.021 0.000 0.928 245 Q CA -0.616 55.193 55.803 0.010 0.000 0.932 245 Q CB 1.905 30.649 28.738 0.011 0.000 1.221 245 Q HN 1.209 nan 8.270 nan 0.000 0.434 246 V N 1.113 121.036 119.914 0.015 0.000 2.850 246 V HA 0.470 4.574 4.120 -0.027 0.000 0.315 246 V C 0.798 176.920 176.094 0.047 0.000 1.064 246 V CA 0.055 62.383 62.300 0.046 0.000 0.979 246 V CB 1.495 33.347 31.823 0.049 0.000 1.039 246 V HN 0.937 nan 8.190 nan 0.000 0.452 247 S N 0.559 116.302 115.700 0.071 0.000 2.436 247 S HA 0.044 4.498 4.470 -0.027 0.000 0.228 247 S C 0.856 175.498 174.600 0.070 0.000 1.014 247 S CA 0.606 58.841 58.200 0.058 0.000 0.950 247 S CB -0.267 62.965 63.200 0.053 0.000 0.784 247 S HN 0.837 nan 8.310 nan 0.000 0.504 248 K N 2.139 122.608 120.400 0.115 0.000 2.234 248 K HA 0.278 4.582 4.320 -0.027 0.000 0.277 248 K C -0.842 175.818 176.600 0.100 0.000 1.038 248 K CA -0.514 55.855 56.287 0.137 0.000 0.888 248 K CB 0.590 33.225 32.500 0.224 0.000 1.091 248 K HN 0.100 nan 8.250 nan 0.000 0.467 249 K N 1.966 122.407 120.400 0.068 0.000 2.527 249 K HA -0.018 4.286 4.320 -0.027 0.000 0.278 249 K C 0.175 176.795 176.600 0.034 0.000 0.981 249 K CA 0.639 56.949 56.287 0.038 0.000 1.009 249 K CB 0.896 33.429 32.500 0.054 0.000 0.895 249 K HN 0.621 nan 8.250 nan 0.000 0.493 250 T N 1.216 115.752 114.554 -0.031 0.000 2.665 250 T HA 0.651 4.985 4.350 -0.027 0.000 0.303 250 T C -1.972 172.759 174.700 0.051 0.000 1.334 250 T CA -0.862 61.183 62.100 -0.092 0.000 1.011 250 T CB 0.547 69.057 68.868 -0.598 0.000 1.573 250 T HN 0.428 nan 8.240 nan 0.000 0.492 251 F N -0.658 119.197 119.950 -0.159 0.000 2.626 251 F HA 0.874 5.385 4.527 -0.026 0.000 0.311 251 F C 1.050 176.776 175.800 -0.122 0.000 1.088 251 F CA -0.740 57.193 58.000 -0.112 0.000 0.949 251 F CB 0.373 39.337 39.000 -0.060 0.000 1.322 251 F HN 0.653 nan 8.300 nan 0.000 0.461 252 A N 0.624 123.477 122.820 0.055 0.000 1.869 252 A HA -0.221 4.083 4.320 -0.027 0.000 0.218 252 A C 1.801 179.346 177.584 -0.064 0.000 1.203 252 A CA 2.545 54.567 52.037 -0.025 0.000 0.638 252 A CB -1.108 17.918 19.000 0.043 0.000 0.831 252 A HN 0.922 nan 8.150 nan 0.000 0.450 253 E N -0.587 119.659 120.200 0.077 0.000 2.118 253 E HA -0.190 4.144 4.350 -0.027 0.000 0.195 253 E C 1.965 178.468 176.600 -0.162 0.000 0.992 253 E CA 1.404 57.835 56.400 0.051 0.000 0.804 253 E CB -0.215 29.631 29.700 0.242 0.000 0.741 253 E HN 0.845 nan 8.360 nan 0.000 0.458 254 E N 0.282 120.110 120.200 -0.621 0.000 2.106 254 E HA -0.149 4.185 4.350 -0.027 0.000 0.192 254 E C 1.893 178.290 176.600 -0.339 0.000 0.984 254 E CA 0.941 56.950 56.400 -0.651 0.000 0.806 254 E CB 0.164 29.091 29.700 -1.287 0.000 0.750 254 E HN 0.094 nan 8.360 nan 0.000 0.458 255 V N 1.547 121.219 119.914 -0.403 0.000 2.295 255 V HA -0.293 3.810 4.120 -0.027 0.000 0.246 255 V C 1.904 177.753 176.094 -0.409 0.000 1.049 255 V CA 2.257 64.324 62.300 -0.388 0.000 1.024 255 V CB -0.753 30.817 31.823 -0.423 0.000 0.648 255 V HN 0.359 nan 8.190 nan 0.000 0.447 256 N N 0.193 118.788 118.700 -0.176 0.000 2.104 256 N HA -0.203 4.521 4.740 -0.027 0.000 0.190 256 N C 1.928 177.437 175.510 -0.002 0.000 1.024 256 N CA 1.269 54.327 53.050 0.013 0.000 0.853 256 N CB -0.312 38.209 38.487 0.057 0.000 1.008 256 N HN 0.500 nan 8.380 nan 0.000 0.424 257 A N 1.225 124.012 122.820 -0.055 0.000 1.908 257 A HA -0.077 4.227 4.320 -0.027 0.000 0.218 257 A C 2.341 179.904 177.584 -0.036 0.000 1.181 257 A CA 1.756 53.779 52.037 -0.024 0.000 0.627 257 A CB -0.898 18.081 19.000 -0.035 0.000 0.818 257 A HN 0.366 nan 8.150 nan 0.000 0.445 258 A N -1.144 121.604 122.820 -0.119 0.000 1.940 258 A HA -0.015 4.289 4.320 -0.027 0.000 0.219 258 A C 1.896 179.454 177.584 -0.044 0.000 1.176 258 A CA 1.665 53.618 52.037 -0.139 0.000 0.631 258 A CB -0.694 18.169 19.000 -0.228 0.000 0.814 258 A HN 0.451 nan 8.150 nan 0.000 0.446 259 F N -0.066 119.912 119.950 0.046 0.000 2.163 259 F HA -0.027 4.483 4.527 -0.027 0.000 0.297 259 F C 2.514 178.333 175.800 0.032 0.000 1.094 259 F CA 1.024 59.049 58.000 0.040 0.000 1.290 259 F CB -0.648 38.361 39.000 0.015 0.000 1.017 259 F HN 0.142 nan 8.300 nan 0.000 0.483 260 R N 0.083 120.707 120.500 0.206 0.000 2.081 260 R HA -0.170 4.154 4.340 -0.027 0.000 0.235 260 R C 2.182 178.538 176.300 0.094 0.000 1.131 260 R CA 1.341 57.518 56.100 0.128 0.000 0.960 260 R CB -0.622 29.734 30.300 0.093 0.000 0.856 260 R HN 0.266 nan 8.270 nan 0.000 0.436 261 E N 1.056 121.300 120.200 0.073 0.000 2.038 261 E HA -0.169 4.165 4.350 -0.027 0.000 0.195 261 E C 1.864 178.499 176.600 0.060 0.000 1.000 261 E CA 1.731 58.159 56.400 0.047 0.000 0.803 261 E CB -0.007 29.704 29.700 0.018 0.000 0.750 261 E HN 0.135 nan 8.360 nan 0.000 0.448 262 S N 0.523 116.274 115.700 0.086 0.000 2.382 262 S HA -0.112 4.342 4.470 -0.027 0.000 0.228 262 S C 2.029 176.683 174.600 0.090 0.000 1.027 262 S CA 1.096 59.351 58.200 0.092 0.000 0.991 262 S CB -0.286 62.998 63.200 0.140 0.000 0.823 262 S HN 0.487 nan 8.310 nan 0.000 0.469 263 A N 1.913 124.796 122.820 0.105 0.000 1.933 263 A HA -0.142 4.162 4.320 -0.027 0.000 0.218 263 A C 1.580 179.203 177.584 0.065 0.000 1.175 263 A CA 1.584 53.672 52.037 0.086 0.000 0.628 263 A CB -0.422 18.633 19.000 0.093 0.000 0.814 263 A HN 0.385 nan 8.150 nan 0.000 0.444 264 D N -0.751 119.685 120.400 0.059 0.000 2.349 264 D HA 0.032 4.656 4.640 -0.027 0.000 0.215 264 D C 0.756 177.078 176.300 0.037 0.000 1.016 264 D CA 0.283 54.310 54.000 0.045 0.000 0.870 264 D CB 0.088 40.912 40.800 0.041 0.000 0.917 264 D HN 0.478 nan 8.370 nan 0.000 0.524 265 N N 0.285 119.008 118.700 0.040 0.000 2.457 265 N HA -0.061 4.663 4.740 -0.027 0.000 0.117 265 N C 1.519 177.048 175.510 0.032 0.000 1.604 265 N CA -0.211 52.858 53.050 0.031 0.000 1.162 265 N CB 0.024 38.527 38.487 0.027 0.000 1.047 265 N HN -0.009 nan 8.380 nan 0.000 0.345 266 E N 1.515 121.734 120.200 0.032 0.000 2.267 266 E HA -0.137 4.197 4.350 -0.027 0.000 0.197 266 E C 0.845 177.467 176.600 0.036 0.000 0.998 266 E CA 1.198 57.617 56.400 0.030 0.000 0.830 266 E CB -0.174 29.543 29.700 0.028 0.000 0.751 266 E HN 0.393 nan 8.360 nan 0.000 0.491 267 L N 1.202 122.453 121.223 0.047 0.000 3.017 267 L HA 0.247 4.571 4.340 -0.027 0.000 0.255 267 L C 0.669 177.568 176.870 0.049 0.000 1.247 267 L CA -0.466 54.405 54.840 0.051 0.000 1.038 267 L CB 0.305 42.406 42.059 0.070 0.000 1.380 267 L HN -0.041 nan 8.230 nan 0.000 0.548 268 K N 0.779 121.204 120.400 0.042 0.000 2.451 268 K HA 0.226 4.530 4.320 -0.027 0.000 0.280 268 K C 1.224 177.846 176.600 0.036 0.000 1.020 268 K CA 1.056 57.367 56.287 0.040 0.000 1.008 268 K CB 0.532 33.052 32.500 0.033 0.000 0.917 268 K HN 0.237 nan 8.250 nan 0.000 0.478 269 G N 3.751 112.576 108.800 0.042 0.000 2.205 269 G HA2 -0.221 3.723 3.960 -0.027 0.000 0.261 269 G HA3 -0.221 3.723 3.960 -0.027 0.000 0.261 269 G C 0.510 175.435 174.900 0.042 0.000 0.980 269 G CA 0.314 45.438 45.100 0.040 0.000 0.632 269 G HN 0.567 nan 8.290 nan 0.000 0.533 270 I N -1.063 119.534 120.570 0.044 0.000 3.812 270 I HA 0.417 4.571 4.170 -0.027 0.000 0.292 270 I C 0.811 176.961 176.117 0.056 0.000 1.206 270 I CA 0.324 61.650 61.300 0.044 0.000 1.370 270 I CB -0.205 37.816 38.000 0.035 0.000 1.328 270 I HN 0.212 nan 8.210 nan 0.000 0.453 271 L N 0.492 121.749 121.223 0.056 0.000 2.346 271 L HA 0.609 4.933 4.340 -0.027 0.000 0.274 271 L C -0.678 176.224 176.870 0.054 0.000 1.007 271 L CA 0.077 54.947 54.840 0.050 0.000 0.818 271 L CB 1.935 44.025 42.059 0.052 0.000 1.284 271 L HN -0.031 nan 8.230 nan 0.000 0.424 272 S N 2.054 117.780 115.700 0.045 0.000 2.595 272 S HA 0.828 5.282 4.470 -0.027 0.000 0.281 272 S C -1.376 173.250 174.600 0.042 0.000 1.117 272 S CA -0.377 57.860 58.200 0.062 0.000 0.873 272 S CB 2.126 65.380 63.200 0.090 0.000 1.108 272 S HN 0.370 nan 8.310 nan 0.000 0.477 273 V N 1.838 121.792 119.914 0.068 0.000 2.531 273 V HA 0.515 4.619 4.120 -0.027 0.000 0.301 273 V C -0.419 175.736 176.094 0.101 0.000 1.034 273 V CA -0.793 61.549 62.300 0.071 0.000 0.865 273 V CB 1.153 33.035 31.823 0.098 0.000 0.995 273 V HN 0.945 nan 8.190 nan 0.000 0.424 274 C N 4.247 123.624 119.300 0.129 0.000 2.298 274 C HA 0.529 4.973 4.460 -0.027 0.000 0.323 274 C C 0.848 175.922 174.990 0.140 0.000 1.284 274 C CA -0.449 58.665 59.018 0.160 0.000 1.577 274 C CB 0.433 28.339 27.740 0.277 0.000 2.249 274 C HN 0.935 nan 8.230 nan 0.000 0.497 275 D N 2.813 123.275 120.400 0.104 0.000 2.340 275 D HA 0.103 4.727 4.640 -0.027 0.000 0.217 275 D C 0.259 176.606 176.300 0.079 0.000 1.081 275 D CA 0.389 54.441 54.000 0.088 0.000 0.842 275 D CB 0.477 41.317 40.800 0.068 0.000 0.934 275 D HN 0.689 nan 8.370 nan 0.000 0.511 276 E N 1.637 121.886 120.200 0.081 0.000 2.277 276 E HA 0.205 4.539 4.350 -0.027 0.000 0.274 276 E C -2.182 174.466 176.600 0.079 0.000 1.022 276 E CA -1.946 54.485 56.400 0.053 0.000 0.853 276 E CB 1.553 31.257 29.700 0.007 0.000 1.086 276 E HN -0.109 nan 8.360 nan 0.000 0.397 277 P HA 0.074 nan 4.420 nan 0.000 0.244 277 P C -0.895 176.432 177.300 0.045 0.000 1.769 277 P CA 0.317 63.462 63.100 0.074 0.000 1.102 277 P CB -0.117 31.613 31.700 0.051 0.000 1.937 278 L N 2.259 123.523 121.223 0.068 0.000 2.376 278 L HA 0.695 5.019 4.340 -0.027 0.000 0.267 278 L C 0.880 177.742 176.870 -0.013 0.000 1.035 278 L CA -1.315 53.481 54.840 -0.073 0.000 0.800 278 L CB 1.461 43.313 42.059 -0.346 0.000 1.290 278 L HN 0.045 nan 8.230 nan 0.000 0.462 279 V N -3.462 116.330 119.914 -0.203 0.000 3.141 279 V HA 0.384 4.488 4.120 -0.027 0.000 0.312 279 V C 0.875 176.713 176.094 -0.426 0.000 1.157 279 V CA -0.054 62.146 62.300 -0.166 0.000 1.041 279 V CB 1.360 33.153 31.823 -0.050 0.000 1.071 279 V HN 0.911 nan 8.190 nan 0.000 0.441 280 S N 1.199 116.647 115.700 -0.420 0.000 2.381 280 S HA -0.313 4.141 4.470 -0.027 0.000 0.230 280 S C 1.708 176.207 174.600 -0.169 0.000 1.052 280 S CA 2.343 60.364 58.200 -0.298 0.000 1.068 280 S CB -1.072 62.165 63.200 0.063 0.000 0.918 280 S HN 1.030 nan 8.310 nan 0.000 0.448 281 I N 2.848 123.311 120.570 -0.178 0.000 2.335 281 I HA -0.190 3.964 4.170 -0.027 0.000 0.251 281 I C 1.405 177.356 176.117 -0.277 0.000 1.129 281 I CA 1.736 62.929 61.300 -0.178 0.000 1.402 281 I CB -0.352 37.562 38.000 -0.145 0.000 1.069 281 I HN 0.242 nan 8.210 nan 0.000 0.424 282 D N -0.213 119.907 120.400 -0.468 0.000 2.350 282 D HA -0.128 4.496 4.640 -0.027 0.000 0.216 282 D C 1.444 177.267 176.300 -0.795 0.000 0.968 282 D CA 1.150 54.754 54.000 -0.660 0.000 0.894 282 D CB -0.105 40.178 40.800 -0.862 0.000 0.909 282 D HN 0.393 nan 8.370 nan 0.000 0.520 283 F N 0.593 120.362 119.950 -0.302 0.000 2.664 283 F HA 0.205 4.716 4.527 -0.027 0.000 0.303 283 F C 1.061 176.782 175.800 -0.132 0.000 1.092 283 F CA -0.423 57.446 58.000 -0.218 0.000 1.305 283 F CB 0.057 38.903 39.000 -0.257 0.000 1.054 283 F HN -0.432 nan 8.300 nan 0.000 0.565 284 R N -0.632 119.826 120.500 -0.070 0.000 2.623 284 R HA 0.071 4.395 4.340 -0.027 0.000 0.271 284 R C 0.776 176.993 176.300 -0.139 0.000 1.043 284 R CA 0.222 56.271 56.100 -0.085 0.000 1.083 284 R CB 0.278 30.496 30.300 -0.136 0.000 0.974 284 R HN 0.281 nan 8.270 nan 0.000 0.436 285 C N 1.917 121.105 119.300 -0.186 0.000 4.454 285 C HA -0.136 4.308 4.460 -0.027 0.000 0.298 285 C C 0.606 175.501 174.990 -0.158 0.000 1.384 285 C CA 1.028 59.751 59.018 -0.492 0.000 2.002 285 C CB -2.621 24.722 27.740 -0.661 0.000 1.249 285 C HN 0.939 nan 8.230 nan 0.000 0.783 286 T N -2.223 112.399 114.554 0.113 0.000 2.845 286 T HA 0.418 4.752 4.350 -0.027 0.000 0.288 286 T C 0.723 175.624 174.700 0.335 0.000 0.980 286 T CA -0.312 61.898 62.100 0.184 0.000 1.071 286 T CB 1.428 70.418 68.868 0.203 0.000 0.941 286 T HN 0.296 nan 8.240 nan 0.000 0.487 287 D N 0.997 121.569 120.400 0.288 0.000 2.317 287 D HA 0.009 4.633 4.640 -0.027 0.000 0.211 287 D C 1.462 177.856 176.300 0.157 0.000 0.966 287 D CA 0.464 54.620 54.000 0.260 0.000 0.876 287 D CB -0.132 40.786 40.800 0.196 0.000 0.927 287 D HN 0.633 nan 8.370 nan 0.000 0.519 288 V N -0.944 119.061 119.914 0.153 0.000 3.237 288 V HA 0.125 4.229 4.120 -0.027 0.000 0.305 288 V C 1.393 177.568 176.094 0.135 0.000 1.096 288 V CA -0.266 62.105 62.300 0.120 0.000 1.130 288 V CB 1.196 33.088 31.823 0.115 0.000 1.048 288 V HN -0.174 nan 8.190 nan 0.000 0.484 289 S N 0.447 116.209 115.700 0.104 0.000 2.458 289 S HA 0.149 4.603 4.470 -0.027 0.000 0.223 289 S C 0.848 175.521 174.600 0.122 0.000 1.019 289 S CA 0.910 59.177 58.200 0.112 0.000 0.937 289 S CB 0.044 63.281 63.200 0.060 0.000 0.788 289 S HN 1.081 nan 8.310 nan 0.000 0.511 290 S N 0.622 116.384 115.700 0.103 0.000 2.566 290 S HA 0.516 4.970 4.470 -0.027 0.000 0.273 290 S C -1.426 173.204 174.600 0.051 0.000 1.157 290 S CA -0.514 57.737 58.200 0.085 0.000 0.938 290 S CB 1.689 64.940 63.200 0.085 0.000 1.087 290 S HN 0.037 nan 8.310 nan 0.000 0.474 291 T N 5.602 120.176 114.554 0.034 0.000 2.864 291 T HA 0.410 4.744 4.350 -0.027 0.000 0.299 291 T C -0.199 174.457 174.700 -0.073 0.000 1.011 291 T CA -0.527 61.584 62.100 0.019 0.000 0.975 291 T CB 0.326 69.256 68.868 0.104 0.000 0.962 291 T HN 0.563 nan 8.240 nan 0.000 0.448 292 I N 2.936 123.400 120.570 -0.177 0.000 2.648 292 I HA 0.115 4.269 4.170 -0.027 0.000 0.284 292 I C 0.839 176.924 176.117 -0.053 0.000 1.153 292 I CA -0.129 61.006 61.300 -0.274 0.000 1.426 292 I CB 0.340 38.116 38.000 -0.374 0.000 1.381 292 I HN 0.642 nan 8.210 nan 0.000 0.571 293 D N 4.744 125.109 120.400 -0.058 0.000 2.499 293 D HA 0.079 4.703 4.640 -0.027 0.000 0.225 293 D C 1.326 177.654 176.300 0.046 0.000 1.124 293 D CA -0.079 53.979 54.000 0.096 0.000 0.938 293 D CB 0.916 41.796 40.800 0.134 0.000 1.014 293 D HN 0.636 nan 8.370 nan 0.000 0.517 294 S N 2.083 117.827 115.700 0.072 0.000 2.378 294 S HA -0.310 4.144 4.470 -0.027 0.000 0.229 294 S C 1.965 176.603 174.600 0.064 0.000 1.052 294 S CA 1.918 60.162 58.200 0.074 0.000 1.084 294 S CB -0.605 62.648 63.200 0.088 0.000 0.950 294 S HN 0.430 nan 8.310 nan 0.000 0.440 295 S N 1.686 117.430 115.700 0.074 0.000 2.500 295 S HA 0.115 4.569 4.470 -0.027 0.000 0.239 295 S C 1.677 176.306 174.600 0.049 0.000 0.989 295 S CA 0.961 59.199 58.200 0.063 0.000 0.951 295 S CB -0.788 62.455 63.200 0.071 0.000 0.759 295 S HN 0.602 nan 8.310 nan 0.000 0.523 296 L N 1.018 122.264 121.223 0.038 0.000 2.529 296 L HA 0.146 4.470 4.340 -0.027 0.000 0.223 296 L C 0.558 177.424 176.870 -0.006 0.000 1.113 296 L CA 0.020 54.867 54.840 0.011 0.000 0.861 296 L CB -0.644 41.406 42.059 -0.015 0.000 1.012 296 L HN 0.218 nan 8.230 nan 0.000 0.461 297 T N 1.889 116.446 114.554 0.005 0.000 2.928 297 T HA 0.256 4.590 4.350 -0.027 0.000 0.305 297 T C -0.010 174.693 174.700 0.005 0.000 1.035 297 T CA 0.673 62.776 62.100 0.005 0.000 1.145 297 T CB 0.780 69.666 68.868 0.030 0.000 0.963 297 T HN 0.052 nan 8.240 nan 0.000 0.545 298 M N 2.370 121.967 119.600 -0.005 0.000 2.531 298 M HA 0.546 5.010 4.480 -0.027 0.000 0.286 298 M C -1.431 174.859 176.300 -0.017 0.000 1.232 298 M CA -0.919 54.379 55.300 -0.003 0.000 0.877 298 M CB 2.793 35.392 32.600 -0.002 0.000 1.726 298 M HN 0.245 nan 8.290 nan 0.000 0.463 299 V N 3.239 123.147 119.914 -0.011 0.000 2.525 299 V HA 0.541 4.644 4.120 -0.027 0.000 0.299 299 V C -0.816 175.274 176.094 -0.007 0.000 1.034 299 V CA -0.678 61.608 62.300 -0.024 0.000 0.863 299 V CB 1.947 33.751 31.823 -0.031 0.000 0.999 299 V HN 0.753 nan 8.190 nan 0.000 0.423 300 M N 2.604 122.197 119.600 -0.012 0.000 2.336 300 M HA 0.518 4.982 4.480 -0.027 0.000 0.342 300 M C 1.116 177.413 176.300 -0.006 0.000 1.128 300 M CA -0.018 55.279 55.300 -0.005 0.000 1.016 300 M CB 0.942 33.539 32.600 -0.004 0.000 1.665 300 M HN 0.978 nan 8.290 nan 0.000 0.445 301 G N 2.263 111.062 108.800 -0.002 0.000 2.258 301 G HA2 -0.284 3.660 3.960 -0.027 0.000 0.274 301 G HA3 -0.284 3.660 3.960 -0.027 0.000 0.274 301 G C 0.377 175.276 174.900 -0.001 0.000 1.021 301 G CA 0.681 45.780 45.100 -0.001 0.000 0.798 301 G HN 0.910 nan 8.290 nan 0.000 0.507 302 D N -1.253 119.147 120.400 0.001 0.000 2.462 302 D HA -0.252 4.372 4.640 -0.027 0.000 0.172 302 D C 0.941 177.228 176.300 -0.022 0.000 1.218 302 D CA 2.215 56.217 54.000 0.004 0.000 1.131 302 D CB -1.221 39.588 40.800 0.015 0.000 1.155 302 D HN 0.847 nan 8.370 nan 0.000 0.443 303 D N -0.147 120.238 120.400 -0.026 0.000 2.527 303 D HA 0.149 4.773 4.640 -0.027 0.000 0.224 303 D C 0.555 176.830 176.300 -0.041 0.000 1.217 303 D CA -0.224 53.751 54.000 -0.040 0.000 0.819 303 D CB -0.263 40.529 40.800 -0.014 0.000 1.061 303 D HN 0.252 nan 8.370 nan 0.000 0.515 304 M N 2.071 121.650 119.600 -0.035 0.000 2.055 304 M HA 0.370 4.834 4.480 -0.027 0.000 0.346 304 M C -1.559 174.719 176.300 -0.036 0.000 1.074 304 M CA -0.625 54.660 55.300 -0.025 0.000 1.009 304 M CB 1.187 33.780 32.600 -0.011 0.000 1.423 304 M HN -0.280 nan 8.290 nan 0.000 0.410 305 V N 5.312 125.200 119.914 -0.043 0.000 2.383 305 V HA 0.362 4.466 4.120 -0.027 0.000 0.275 305 V C -0.129 175.966 176.094 0.002 0.000 1.036 305 V CA -0.550 61.721 62.300 -0.047 0.000 0.889 305 V CB 1.295 33.063 31.823 -0.091 0.000 0.985 305 V HN 0.734 nan 8.190 nan 0.000 0.459 306 K N 4.391 124.790 120.400 -0.001 0.000 2.307 306 K HA 0.706 5.010 4.320 -0.027 0.000 0.263 306 K C -1.531 175.072 176.600 0.005 0.000 0.973 306 K CA -0.447 55.845 56.287 0.010 0.000 0.846 306 K CB 1.759 34.255 32.500 -0.005 0.000 1.100 306 K HN 0.500 nan 8.250 nan 0.000 0.438 307 V N 5.687 125.606 119.914 0.009 0.000 2.540 307 V HA 0.432 4.536 4.120 -0.027 0.000 0.302 307 V C -0.481 175.507 176.094 -0.177 0.000 1.035 307 V CA -1.002 61.250 62.300 -0.081 0.000 0.873 307 V CB 1.698 33.451 31.823 -0.116 0.000 0.992 307 V HN 0.692 nan 8.190 nan 0.000 0.428 308 I N 4.017 124.434 120.570 -0.255 0.000 2.355 308 I HA 0.739 4.893 4.170 -0.027 0.000 0.288 308 I C 0.287 176.122 176.117 -0.470 0.000 0.999 308 I CA -0.335 60.766 61.300 -0.331 0.000 1.163 308 I CB 1.309 39.120 38.000 -0.316 0.000 1.316 308 I HN 0.728 nan 8.210 nan 0.000 0.454 309 A N 6.577 129.121 122.820 -0.459 0.000 2.371 309 A HA 0.747 5.051 4.320 -0.027 0.000 0.311 309 A C -1.611 175.780 177.584 -0.322 0.000 1.068 309 A CA -0.528 51.260 52.037 -0.414 0.000 0.744 309 A CB 0.845 19.633 19.000 -0.354 0.000 1.239 309 A HN 0.639 nan 8.150 nan 0.000 0.435 310 W N 1.114 122.264 121.300 -0.250 0.000 2.449 310 W HA 0.611 5.255 4.660 -0.027 0.000 0.331 310 W C -0.449 176.077 176.519 0.013 0.000 1.119 310 W CA 0.235 57.405 57.345 -0.291 0.000 1.240 310 W CB 1.137 29.970 29.460 -1.044 0.000 1.251 310 W HN 0.684 nan 8.180 nan 0.000 0.576 311 Y N -0.500 119.872 120.300 0.120 0.000 2.519 311 Y HA 0.326 4.860 4.550 -0.026 0.000 0.336 311 Y C -1.109 174.861 175.900 0.117 0.000 1.089 311 Y CA -2.352 55.811 58.100 0.106 0.000 1.025 311 Y CB 0.828 39.334 38.460 0.077 0.000 1.318 311 Y HN 0.315 nan 8.280 nan 0.000 0.452 312 D N 3.530 124.063 120.400 0.222 0.000 2.393 312 D HA 0.062 4.686 4.640 -0.027 0.000 0.232 312 D C 0.659 177.057 176.300 0.163 0.000 1.192 312 D CA -0.002 54.081 54.000 0.138 0.000 0.882 312 D CB 0.519 41.457 40.800 0.229 0.000 1.038 312 D HN 0.834 nan 8.370 nan 0.000 0.499 313 N N 3.269 121.964 118.700 -0.008 0.000 2.348 313 N HA -0.184 4.540 4.740 -0.027 0.000 0.185 313 N C 0.810 176.415 175.510 0.158 0.000 1.019 313 N CA 0.956 54.055 53.050 0.081 0.000 0.880 313 N CB 0.206 38.608 38.487 -0.142 0.000 0.965 313 N HN 0.551 nan 8.380 nan 0.000 0.437 314 E N -0.096 120.196 120.200 0.154 0.000 2.052 314 E HA -0.022 4.312 4.350 -0.027 0.000 0.192 314 E C 1.693 178.457 176.600 0.273 0.000 0.958 314 E CA 0.029 56.545 56.400 0.193 0.000 0.835 314 E CB -0.257 29.535 29.700 0.153 0.000 0.811 314 E HN 0.316 nan 8.360 nan 0.000 0.462 315 W N 1.757 123.105 121.300 0.081 0.000 2.378 315 W HA -0.082 4.563 4.660 -0.025 0.000 0.313 315 W C 2.037 178.614 176.519 0.096 0.000 1.197 315 W CA 1.941 59.327 57.345 0.068 0.000 1.304 315 W CB -0.395 29.081 29.460 0.027 0.000 1.148 315 W HN 0.131 nan 8.180 nan 0.000 0.494 316 G N -0.514 108.475 108.800 0.315 0.000 2.440 316 G HA2 -0.394 3.550 3.960 -0.027 0.000 0.218 316 G HA3 -0.394 3.550 3.960 -0.027 0.000 0.218 316 G C 1.318 176.287 174.900 0.114 0.000 1.154 316 G CA 1.206 46.428 45.100 0.203 0.000 0.767 316 G HN 0.419 nan 8.290 nan 0.000 0.552 317 Y N 1.885 122.231 120.300 0.076 0.000 2.200 317 Y HA -0.080 4.454 4.550 -0.027 0.000 0.290 317 Y C 3.063 178.964 175.900 0.001 0.000 1.137 317 Y CA 1.715 59.850 58.100 0.058 0.000 1.163 317 Y CB -0.145 38.374 38.460 0.099 0.000 0.988 317 Y HN 0.216 nan 8.280 nan 0.000 0.518 318 S N 0.120 115.828 115.700 0.013 0.000 2.382 318 S HA -0.201 4.253 4.470 -0.027 0.000 0.228 318 S C 1.825 176.271 174.600 -0.256 0.000 1.027 318 S CA 1.226 59.371 58.200 -0.091 0.000 0.991 318 S CB -0.243 62.889 63.200 -0.112 0.000 0.823 318 S HN 0.532 nan 8.310 nan 0.000 0.469 319 Q N 0.684 120.264 119.800 -0.368 0.000 2.124 319 Q HA 0.021 4.345 4.340 -0.027 0.000 0.202 319 Q C 2.169 178.034 176.000 -0.225 0.000 0.977 319 Q CA 0.877 56.473 55.803 -0.346 0.000 0.850 319 Q CB -0.213 28.337 28.738 -0.312 0.000 0.901 319 Q HN 0.364 nan 8.270 nan 0.000 0.429 320 R N 0.010 120.371 120.500 -0.232 0.000 2.115 320 R HA -0.023 4.301 4.340 -0.027 0.000 0.230 320 R C 2.288 178.443 176.300 -0.243 0.000 1.111 320 R CA 0.529 56.492 56.100 -0.228 0.000 0.976 320 R CB -0.823 29.317 30.300 -0.267 0.000 0.870 320 R HN 0.131 nan 8.270 nan 0.000 0.445 321 V N 0.594 120.338 119.914 -0.283 0.000 2.427 321 V HA -0.166 3.937 4.120 -0.027 0.000 0.248 321 V C 2.523 178.650 176.094 0.054 0.000 1.051 321 V CA 1.284 63.502 62.300 -0.137 0.000 1.048 321 V CB -0.386 31.413 31.823 -0.040 0.000 0.666 321 V HN -0.004 nan 8.190 nan 0.000 0.456 322 V N 0.208 120.150 119.914 0.046 0.000 2.295 322 V HA -0.263 3.841 4.120 -0.027 0.000 0.246 322 V C 2.306 178.372 176.094 -0.046 0.000 1.049 322 V CA 2.219 64.519 62.300 -0.000 0.000 1.024 322 V CB -0.692 30.992 31.823 -0.231 0.000 0.648 322 V HN 0.547 nan 8.190 nan 0.000 0.447 323 D N -0.189 120.157 120.400 -0.090 0.000 2.123 323 D HA -0.159 4.465 4.640 -0.027 0.000 0.196 323 D C 1.931 178.175 176.300 -0.094 0.000 0.992 323 D CA 1.166 55.114 54.000 -0.088 0.000 0.833 323 D CB -0.305 40.441 40.800 -0.090 0.000 0.954 323 D HN 0.335 nan 8.370 nan 0.000 0.455 324 L N 0.660 121.818 121.223 -0.108 0.000 2.093 324 L HA -0.009 4.315 4.340 -0.027 0.000 0.208 324 L C 2.073 178.847 176.870 -0.160 0.000 1.085 324 L CA 1.462 56.209 54.840 -0.155 0.000 0.755 324 L CB -0.675 41.300 42.059 -0.141 0.000 0.904 324 L HN -0.036 nan 8.230 nan 0.000 0.435 325 A N -0.877 121.900 122.820 -0.071 0.000 1.898 325 A HA -0.193 4.111 4.320 -0.027 0.000 0.216 325 A C 1.957 179.521 177.584 -0.034 0.000 1.181 325 A CA 1.742 53.762 52.037 -0.028 0.000 0.620 325 A CB -0.733 18.316 19.000 0.083 0.000 0.819 325 A HN 0.490 nan 8.150 nan 0.000 0.442 326 D N 0.076 120.451 120.400 -0.042 0.000 2.144 326 D HA -0.110 4.514 4.640 -0.027 0.000 0.199 326 D C 1.781 178.061 176.300 -0.033 0.000 0.984 326 D CA 1.012 54.990 54.000 -0.037 0.000 0.834 326 D CB -0.321 40.452 40.800 -0.046 0.000 0.955 326 D HN 0.538 nan 8.370 nan 0.000 0.465 327 I N 0.222 120.743 120.570 -0.081 0.000 2.315 327 I HA -0.205 3.949 4.170 -0.027 0.000 0.248 327 I C 2.362 178.453 176.117 -0.042 0.000 1.117 327 I CA 0.442 61.690 61.300 -0.088 0.000 1.404 327 I CB -0.053 37.827 38.000 -0.199 0.000 1.071 327 I HN -0.114 nan 8.210 nan 0.000 0.419 328 V N 1.109 120.954 119.914 -0.115 0.000 2.287 328 V HA -0.334 3.770 4.120 -0.027 0.000 0.248 328 V C 2.725 179.028 176.094 0.349 0.000 1.053 328 V CA 2.155 64.510 62.300 0.091 0.000 1.027 328 V CB -0.950 30.922 31.823 0.082 0.000 0.646 328 V HN 0.507 nan 8.190 nan 0.000 0.447 329 A N 0.165 123.097 122.820 0.186 0.000 1.877 329 A HA -0.270 4.034 4.320 -0.027 0.000 0.216 329 A C 2.014 179.703 177.584 0.175 0.000 1.186 329 A CA 2.242 54.367 52.037 0.146 0.000 0.620 329 A CB -0.889 18.114 19.000 0.005 0.000 0.822 329 A HN 0.711 nan 8.150 nan 0.000 0.443 330 N N -0.570 118.201 118.700 0.120 0.000 2.289 330 N HA -0.096 4.628 4.740 -0.027 0.000 0.184 330 N C 0.637 176.223 175.510 0.127 0.000 1.016 330 N CA 0.910 54.017 53.050 0.096 0.000 0.872 330 N CB 0.011 38.531 38.487 0.054 0.000 0.973 330 N HN 0.217 nan 8.380 nan 0.000 0.433 331 K N -0.123 120.396 120.400 0.199 0.000 2.397 331 K HA 0.054 4.358 4.320 -0.027 0.000 0.202 331 K C -0.432 176.235 176.600 0.111 0.000 1.022 331 K CA -0.248 56.140 56.287 0.169 0.000 1.141 331 K CB -0.079 32.572 32.500 0.251 0.000 0.857 331 K HN 0.269 nan 8.250 nan 0.000 0.514 332 W N 3.534 124.810 121.300 -0.039 0.000 2.251 332 W HA -0.031 4.627 4.660 -0.004 0.000 0.327 332 W C 0.390 176.680 176.519 -0.382 0.000 1.361 332 W CA 0.419 57.620 57.345 -0.239 0.000 1.234 332 W CB 0.605 30.012 29.460 -0.090 0.000 1.212 332 W HN 0.237 nan 8.180 nan 0.000 0.557 333 Q N 3.921 123.103 119.800 -1.030 0.000 2.244 333 Q HA 0.308 4.632 4.340 -0.027 0.000 0.239 333 Q C 0.651 176.437 176.000 -0.357 0.000 0.890 333 Q CA -0.152 55.236 55.803 -0.691 0.000 0.964 333 Q CB 0.034 28.466 28.738 -0.511 0.000 1.076 333 Q HN 0.325 nan 8.270 nan 0.000 0.447 334 G N 0.000 108.833 108.800 0.054 0.000 5.446 334 G HA2 0.000 3.944 3.960 -0.027 0.000 0.244 334 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 334 G CA 0.000 45.316 45.100 0.360 0.000 0.502 334 G HN 0.000 nan 8.290 nan 0.000 0.925