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 1rm3_1_O DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDAGXGVKQ 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 NKWQA 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 0.000 176.498 176.600 -0.170 0.000 0.988 0 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 0 K CB 0.000 32.439 32.500 -0.101 0.000 1.064 1 L N 3.358 124.463 121.223 -0.196 0.000 2.281 1 L HA 0.407 4.747 4.340 -0.001 0.000 0.285 1 L C -0.732 176.005 176.870 -0.223 0.000 1.074 1 L CA 0.179 54.842 54.840 -0.296 0.000 0.817 1 L CB 0.769 42.647 42.059 -0.301 0.000 1.168 1 L HN 0.046 nan 8.230 nan 0.000 0.434 2 K N 4.423 124.679 120.400 -0.241 0.000 2.338 2 K HA 0.302 4.621 4.320 -0.001 0.000 0.290 2 K C -1.015 175.468 176.600 -0.195 0.000 1.069 2 K CA -0.238 55.943 56.287 -0.177 0.000 0.941 2 K CB 0.582 32.991 32.500 -0.152 0.000 1.023 2 K HN 0.417 nan 8.250 nan 0.000 0.477 3 V N 2.449 122.271 119.914 -0.153 0.000 2.483 3 V HA 0.540 4.659 4.120 -0.001 0.000 0.295 3 V C -0.148 175.821 176.094 -0.208 0.000 1.035 3 V CA -0.892 61.310 62.300 -0.163 0.000 0.896 3 V CB 1.611 33.406 31.823 -0.047 0.000 0.986 3 V HN 0.820 nan 8.190 nan 0.000 0.447 4 A N 5.284 127.893 122.820 -0.352 0.000 2.365 4 A HA 0.876 5.196 4.320 -0.001 0.000 0.318 4 A C -0.826 176.563 177.584 -0.325 0.000 1.091 4 A CA -0.593 51.177 52.037 -0.445 0.000 0.763 4 A CB 0.937 19.312 19.000 -1.043 0.000 1.248 4 A HN 0.759 nan 8.150 nan 0.000 0.442 5 I N 2.527 123.004 120.570 -0.156 0.000 2.321 5 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 5 I C 0.059 176.201 176.117 0.040 0.000 0.998 5 I CA -0.306 60.954 61.300 -0.067 0.000 1.227 5 I CB 1.379 39.434 38.000 0.091 0.000 1.368 5 I HN 0.681 nan 8.210 nan 0.000 0.466 6 N N 5.765 124.495 118.700 0.050 0.000 2.558 6 N HA 0.406 5.145 4.740 -0.001 0.000 0.242 6 N C -0.391 175.252 175.510 0.221 0.000 0.979 6 N CA -0.043 53.130 53.050 0.205 0.000 0.931 6 N CB 1.349 39.987 38.487 0.252 0.000 1.122 6 N HN 0.932 nan 8.380 nan 0.000 0.508 7 G N 3.291 112.240 108.800 0.249 0.000 2.826 7 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.623 7 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.623 7 G C -0.737 174.335 174.900 0.285 0.000 1.127 7 G CA -0.790 44.454 45.100 0.239 0.000 1.165 7 G HN 0.531 nan 8.290 nan 0.000 0.504 8 F N 3.565 123.577 119.950 0.103 0.000 2.833 8 F HA 0.510 5.036 4.527 -0.001 0.000 0.327 8 F C 1.200 177.055 175.800 0.092 0.000 1.184 8 F CA -0.143 57.916 58.000 0.098 0.000 1.328 8 F CB -0.175 38.886 39.000 0.101 0.000 1.440 8 F HN 0.590 nan 8.300 nan 0.000 0.569 9 G N 1.048 109.872 108.800 0.040 0.000 2.714 9 G HA2 0.136 4.095 3.960 -0.001 0.000 0.197 9 G HA3 0.136 4.095 3.960 -0.001 0.000 0.197 9 G C 1.123 175.975 174.900 -0.080 0.000 1.449 9 G CA -0.363 44.728 45.100 -0.014 0.000 1.065 9 G HN 0.119 nan 8.290 nan 0.000 0.575 10 R N -0.696 119.793 120.500 -0.019 0.000 2.083 10 R HA -0.054 4.285 4.340 -0.001 0.000 0.237 10 R C 2.428 178.737 176.300 0.015 0.000 1.137 10 R CA 0.861 56.956 56.100 -0.009 0.000 0.951 10 R CB -0.944 29.373 30.300 0.029 0.000 0.851 10 R HN 0.400 nan 8.270 nan 0.000 0.434 11 I N -0.122 120.479 120.570 0.052 0.000 2.286 11 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 11 I C 2.409 178.594 176.117 0.113 0.000 1.104 11 I CA 1.416 62.783 61.300 0.111 0.000 1.397 11 I CB -1.822 36.262 38.000 0.140 0.000 1.072 11 I HN 0.200 nan 8.210 nan 0.000 0.417 12 G N 1.148 109.992 108.800 0.072 0.000 2.440 12 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 12 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 12 G C 1.884 176.821 174.900 0.062 0.000 1.154 12 G CA 0.428 45.606 45.100 0.130 0.000 0.767 12 G HN 0.336 nan 8.290 nan 0.000 0.552 13 R N -0.094 120.239 120.500 -0.279 0.000 2.093 13 R HA 0.042 4.382 4.340 -0.001 0.000 0.224 13 R C 2.373 178.593 176.300 -0.133 0.000 1.101 13 R CA 1.050 56.891 56.100 -0.431 0.000 0.979 13 R CB -0.354 29.569 30.300 -0.628 0.000 0.877 13 R HN 0.294 nan 8.270 nan 0.000 0.441 14 N N 0.669 119.353 118.700 -0.028 0.000 2.188 14 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 14 N C 1.379 176.865 175.510 -0.040 0.000 1.018 14 N CA 0.945 54.018 53.050 0.037 0.000 0.858 14 N CB -0.222 38.335 38.487 0.117 0.000 0.989 14 N HN 0.083 nan 8.380 nan 0.000 0.426 15 F N 0.998 120.895 119.950 -0.089 0.000 2.069 15 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 15 F C 1.980 177.742 175.800 -0.063 0.000 1.113 15 F CA 1.025 58.968 58.000 -0.094 0.000 1.214 15 F CB -0.560 38.425 39.000 -0.025 0.000 0.978 15 F HN 0.021 nan 8.300 nan 0.000 0.474 16 L N 1.332 122.586 121.223 0.051 0.000 2.012 16 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 16 L C 1.310 178.119 176.870 -0.101 0.000 1.073 16 L CA 1.551 56.394 54.840 0.005 0.000 0.748 16 L CB -0.746 41.479 42.059 0.276 0.000 0.891 16 L HN 0.006 nan 8.230 nan 0.000 0.431 17 R N -0.461 119.942 120.500 -0.162 0.000 3.097 17 R HA -0.021 4.318 4.340 -0.001 0.000 0.212 17 R C 0.431 176.699 176.300 -0.053 0.000 1.651 17 R CA 0.819 56.803 56.100 -0.194 0.000 1.134 17 R CB -0.880 29.233 30.300 -0.311 0.000 1.241 17 R HN 0.530 nan 8.270 nan 0.000 0.640 18 H N -0.701 118.314 119.070 -0.090 0.000 4.668 18 H HA -0.189 4.366 4.556 -0.001 0.000 0.095 18 H C 1.314 176.683 175.328 0.068 0.000 0.599 18 H CA 1.644 57.724 56.048 0.053 0.000 1.148 18 H CB -1.221 28.693 29.762 0.252 0.000 0.502 18 H HN 0.585 nan 8.280 nan 0.000 0.702 19 G N 1.143 109.986 108.800 0.072 0.000 2.985 19 G HA2 0.098 4.057 3.960 -0.001 0.000 0.209 19 G HA3 0.098 4.057 3.960 -0.001 0.000 0.209 19 G C 0.379 175.264 174.900 -0.025 0.000 1.165 19 G CA 0.010 45.139 45.100 0.048 0.000 0.776 19 G HN 0.212 nan 8.290 nan 0.000 0.541 20 R N 1.106 121.562 120.500 -0.073 0.000 2.441 20 R HA 0.324 4.663 4.340 -0.001 0.000 0.284 20 R C -0.224 176.026 176.300 -0.082 0.000 1.070 20 R CA -0.176 55.878 56.100 -0.076 0.000 1.047 20 R CB 0.926 31.164 30.300 -0.103 0.000 1.016 20 R HN 0.186 nan 8.270 nan 0.000 0.477 21 K N 1.754 122.117 120.400 -0.061 0.000 2.205 21 K HA 0.089 4.408 4.320 -0.001 0.000 0.279 21 K C -0.420 176.147 176.600 -0.055 0.000 1.027 21 K CA -0.585 55.668 56.287 -0.058 0.000 0.932 21 K CB 0.694 33.169 32.500 -0.040 0.000 1.032 21 K HN 0.473 nan 8.250 nan 0.000 0.466 22 D N 1.411 121.778 120.400 -0.055 0.000 2.802 22 D HA -0.165 4.474 4.640 -0.001 0.000 0.229 22 D C -0.511 175.758 176.300 -0.052 0.000 1.203 22 D CA 0.853 54.824 54.000 -0.048 0.000 0.712 22 D CB -0.688 40.089 40.800 -0.038 0.000 0.973 22 D HN 0.497 nan 8.370 nan 0.000 0.407 23 S N 1.015 116.678 115.700 -0.062 0.000 2.548 23 S HA 0.339 4.808 4.470 -0.001 0.000 0.277 23 S C -0.781 173.784 174.600 -0.058 0.000 1.315 23 S CA -1.066 57.095 58.200 -0.065 0.000 1.050 23 S CB 1.487 64.638 63.200 -0.081 0.000 0.918 23 S HN 0.074 nan 8.310 nan 0.000 0.497 24 P HA 0.183 nan 4.420 nan 0.000 0.249 24 P C -0.360 176.898 177.300 -0.070 0.000 1.229 24 P CA 0.210 63.276 63.100 -0.057 0.000 0.788 24 P CB 0.031 31.703 31.700 -0.047 0.000 1.072 25 L N 0.330 121.516 121.223 -0.061 0.000 2.322 25 L HA 0.484 4.824 4.340 -0.001 0.000 0.279 25 L C -0.018 176.822 176.870 -0.050 0.000 1.036 25 L CA -0.599 54.208 54.840 -0.054 0.000 0.807 25 L CB 1.143 43.192 42.059 -0.017 0.000 1.226 25 L HN -0.242 nan 8.230 nan 0.000 0.433 26 D N 1.772 122.140 120.400 -0.053 0.000 2.421 26 D HA 0.267 4.906 4.640 -0.001 0.000 0.254 26 D C -0.925 175.358 176.300 -0.029 0.000 1.238 26 D CA -0.331 53.644 54.000 -0.042 0.000 0.919 26 D CB 1.637 42.402 40.800 -0.058 0.000 1.152 26 D HN 0.066 nan 8.370 nan 0.000 0.552 27 V N 4.681 124.601 119.914 0.009 0.000 2.415 27 V HA 0.090 4.209 4.120 -0.001 0.000 0.267 27 V C 1.598 177.693 176.094 0.003 0.000 1.042 27 V CA 0.013 62.331 62.300 0.029 0.000 1.000 27 V CB 0.869 32.754 31.823 0.103 0.000 1.015 27 V HN 0.593 nan 8.190 nan 0.000 0.478 28 V N 3.483 123.379 119.914 -0.030 0.000 3.523 28 V HA 0.451 4.570 4.120 -0.001 0.000 0.255 28 V C 0.418 176.503 176.094 -0.015 0.000 1.226 28 V CA 0.289 62.576 62.300 -0.023 0.000 1.092 28 V CB 0.909 32.712 31.823 -0.032 0.000 0.817 28 V HN 0.499 nan 8.190 nan 0.000 0.458 29 V N 0.340 120.233 119.914 -0.035 0.000 3.087 29 V HA 0.653 4.772 4.120 -0.001 0.000 0.306 29 V C -1.752 174.333 176.094 -0.015 0.000 1.187 29 V CA -0.742 61.560 62.300 0.004 0.000 0.999 29 V CB 2.529 34.407 31.823 0.092 0.000 1.049 29 V HN 0.317 nan 8.190 nan 0.000 0.431 30 I N 4.447 125.019 120.570 0.004 0.000 2.533 30 I HA 0.484 4.653 4.170 -0.001 0.000 0.290 30 I C -0.912 175.251 176.117 0.078 0.000 1.056 30 I CA -0.603 60.676 61.300 -0.036 0.000 1.057 30 I CB 2.146 39.959 38.000 -0.311 0.000 1.240 30 I HN 0.701 nan 8.210 nan 0.000 0.423 31 N N 4.207 123.018 118.700 0.184 0.000 2.372 31 N HA 0.532 5.271 4.740 -0.001 0.000 0.291 31 N C -1.691 173.928 175.510 0.181 0.000 1.024 31 N CA -0.190 52.987 53.050 0.212 0.000 0.873 31 N CB 1.586 40.271 38.487 0.330 0.000 1.206 31 N HN 0.616 nan 8.380 nan 0.000 0.486 32 D N 1.506 121.992 120.400 0.143 0.000 2.803 32 D HA 0.478 5.117 4.640 -0.001 0.000 0.218 32 D C 0.336 176.715 176.300 0.131 0.000 1.245 32 D CA -0.404 53.697 54.000 0.168 0.000 0.821 32 D CB 1.596 42.527 40.800 0.218 0.000 1.626 32 D HN 0.487 nan 8.370 nan 0.000 0.487 33 A N 2.360 125.258 122.820 0.130 0.000 1.873 33 A HA 0.145 4.464 4.320 -0.001 0.000 0.218 33 A C 1.525 179.163 177.584 0.090 0.000 1.193 33 A CA 1.802 53.898 52.037 0.098 0.000 0.629 33 A CB -1.335 17.720 19.000 0.090 0.000 0.826 33 A HN 0.562 nan 8.150 nan 0.000 0.447 37 V N 0.314 120.263 119.914 0.059 0.000 2.591 37 V HA 0.030 4.149 4.120 -0.001 0.000 0.249 37 V C 2.680 178.825 176.094 0.085 0.000 1.053 37 V CA 2.652 64.986 62.300 0.056 0.000 1.068 37 V CB -0.497 31.349 31.823 0.038 0.000 0.689 37 V HN 0.687 nan 8.190 nan 0.000 0.462 38 K N -0.573 119.878 120.400 0.084 0.000 2.057 38 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 38 K C 2.159 178.851 176.600 0.153 0.000 1.050 38 K CA 1.732 58.080 56.287 0.102 0.000 0.935 38 K CB -0.183 32.356 32.500 0.065 0.000 0.715 38 K HN 0.565 nan 8.250 nan 0.000 0.439 39 Q N 0.194 120.082 119.800 0.146 0.000 2.119 39 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 39 Q C 2.224 178.385 176.000 0.268 0.000 0.972 39 Q CA 1.274 57.194 55.803 0.195 0.000 0.847 39 Q CB -0.171 28.663 28.738 0.159 0.000 0.903 39 Q HN 0.315 nan 8.270 nan 0.000 0.433 40 A N 0.748 123.721 122.820 0.255 0.000 1.877 40 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 40 A C 2.231 180.028 177.584 0.354 0.000 1.186 40 A CA 1.843 54.095 52.037 0.359 0.000 0.620 40 A CB -0.796 18.272 19.000 0.113 0.000 0.822 40 A HN 0.315 nan 8.150 nan 0.000 0.443 41 S N -1.530 114.309 115.700 0.231 0.000 2.356 41 S HA -0.234 4.236 4.470 -0.001 0.000 0.223 41 S C 2.017 176.748 174.600 0.218 0.000 1.032 41 S CA 1.836 60.156 58.200 0.199 0.000 1.005 41 S CB -0.527 62.762 63.200 0.149 0.000 0.867 41 S HN 0.776 nan 8.310 nan 0.000 0.449 42 H N 0.948 120.122 119.070 0.173 0.000 2.293 42 H HA 0.100 4.655 4.556 -0.001 0.000 0.300 42 H C 1.909 177.371 175.328 0.224 0.000 1.082 42 H CA 2.160 58.342 56.048 0.224 0.000 1.308 42 H CB -0.351 29.540 29.762 0.215 0.000 1.375 42 H HN 0.342 nan 8.280 nan 0.000 0.495 43 L N -0.212 121.165 121.223 0.256 0.000 2.275 43 L HA -0.089 4.250 4.340 -0.001 0.000 0.215 43 L C 2.157 179.049 176.870 0.037 0.000 1.119 43 L CA 0.395 55.319 54.840 0.140 0.000 0.790 43 L CB -0.214 41.933 42.059 0.148 0.000 0.919 43 L HN 0.324 nan 8.230 nan 0.000 0.443 44 L N 0.123 121.404 121.223 0.096 0.000 2.131 44 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 44 L C 2.415 179.297 176.870 0.020 0.000 1.087 44 L CA 1.674 56.553 54.840 0.064 0.000 0.767 44 L CB -0.387 41.847 42.059 0.292 0.000 0.917 44 L HN -0.004 nan 8.230 nan 0.000 0.441 45 K N -0.606 119.760 120.400 -0.058 0.000 2.031 45 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 45 K C -0.361 175.935 176.600 -0.508 0.000 1.049 45 K CA 1.268 57.374 56.287 -0.303 0.000 0.939 45 K CB -0.284 31.858 32.500 -0.596 0.000 0.717 45 K HN 0.311 nan 8.250 nan 0.000 0.438 46 Y N 0.900 121.126 120.300 -0.124 0.000 2.331 46 Y HA 0.366 4.915 4.550 -0.001 0.000 0.338 46 Y C -0.717 175.133 175.900 -0.083 0.000 0.976 46 Y CA -1.423 56.598 58.100 -0.131 0.000 1.137 46 Y CB 1.426 39.731 38.460 -0.259 0.000 1.172 46 Y HN -0.024 nan 8.280 nan 0.000 0.478 47 D N 1.265 121.710 120.400 0.075 0.000 2.696 47 D HA 0.192 4.831 4.640 -0.001 0.000 0.251 47 D C 0.060 176.378 176.300 0.032 0.000 1.188 47 D CA -0.169 53.848 54.000 0.028 0.000 0.876 47 D CB 1.955 42.738 40.800 -0.027 0.000 1.334 47 D HN 0.516 nan 8.370 nan 0.000 0.540 48 S N 2.555 118.277 115.700 0.036 0.000 2.500 48 S HA -0.033 4.436 4.470 -0.001 0.000 0.239 48 S C 1.736 176.339 174.600 0.005 0.000 0.989 48 S CA 0.649 58.867 58.200 0.029 0.000 0.951 48 S CB 0.288 63.513 63.200 0.042 0.000 0.759 48 S HN 0.592 nan 8.310 nan 0.000 0.523 49 I N -0.481 120.083 120.570 -0.010 0.000 3.443 49 I HA 0.134 4.303 4.170 -0.001 0.000 0.277 49 I C 1.429 177.506 176.117 -0.066 0.000 1.169 49 I CA 0.470 61.749 61.300 -0.035 0.000 1.419 49 I CB 0.072 38.054 38.000 -0.029 0.000 1.331 49 I HN 0.147 nan 8.210 nan 0.000 0.458 50 L N 0.695 121.876 121.223 -0.071 0.000 2.446 50 L HA 0.282 4.621 4.340 -0.001 0.000 0.219 50 L C 1.056 177.864 176.870 -0.103 0.000 1.116 50 L CA 0.380 55.144 54.840 -0.128 0.000 0.844 50 L CB -0.509 41.471 42.059 -0.133 0.000 0.970 50 L HN 0.445 nan 8.230 nan 0.000 0.457 51 G N -0.208 108.563 108.800 -0.048 0.000 2.728 51 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.294 51 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.294 51 G C -0.259 174.649 174.900 0.014 0.000 1.342 51 G CA -0.613 44.478 45.100 -0.014 0.000 0.866 51 G HN -0.041 nan 8.290 nan 0.000 0.534 52 T N 1.487 116.068 114.554 0.045 0.000 2.834 52 T HA 0.381 4.731 4.350 -0.001 0.000 0.298 52 T C 0.372 175.113 174.700 0.067 0.000 0.966 52 T CA 0.087 62.210 62.100 0.039 0.000 1.141 52 T CB 0.571 69.479 68.868 0.068 0.000 0.905 52 T HN 0.731 nan 8.240 nan 0.000 0.535 53 F N 3.782 123.636 119.950 -0.160 0.000 2.578 53 F HA 0.089 4.615 4.527 -0.001 0.000 0.381 53 F C 0.716 176.443 175.800 -0.122 0.000 1.069 53 F CA -1.646 56.273 58.000 -0.135 0.000 1.231 53 F CB 0.015 38.917 39.000 -0.164 0.000 1.086 53 F HN 0.485 nan 8.300 nan 0.000 0.564 54 D N 5.006 125.463 120.400 0.094 0.000 2.558 54 D HA 0.497 5.136 4.640 -0.001 0.000 0.221 54 D C -0.892 175.186 176.300 -0.369 0.000 1.143 54 D CA 0.267 54.203 54.000 -0.106 0.000 1.010 54 D CB -0.467 40.338 40.800 0.009 0.000 1.068 54 D HN 0.706 nan 8.370 nan 0.000 0.511 55 A N 2.418 124.904 122.820 -0.557 0.000 2.583 55 A HA 0.333 4.653 4.320 -0.001 0.000 0.292 55 A C -1.378 175.941 177.584 -0.441 0.000 1.045 55 A CA -0.966 50.706 52.037 -0.607 0.000 0.672 55 A CB 0.923 19.207 19.000 -1.193 0.000 1.283 55 A HN 0.196 nan 8.150 nan 0.000 0.419 56 D N 1.504 121.736 120.400 -0.280 0.000 2.338 56 D HA 0.416 5.056 4.640 -0.001 0.000 0.255 56 D C -0.475 175.723 176.300 -0.169 0.000 1.237 56 D CA 0.499 54.393 54.000 -0.176 0.000 0.883 56 D CB 1.259 41.997 40.800 -0.103 0.000 1.087 56 D HN 0.260 nan 8.370 nan 0.000 0.485 57 V N 3.786 123.614 119.914 -0.142 0.000 2.540 57 V HA 0.484 4.603 4.120 -0.001 0.000 0.302 57 V C 0.192 176.273 176.094 -0.021 0.000 1.035 57 V CA -0.683 61.572 62.300 -0.075 0.000 0.873 57 V CB 1.829 33.621 31.823 -0.050 0.000 0.992 57 V HN 0.531 nan 8.190 nan 0.000 0.428 58 K N 1.421 121.827 120.400 0.009 0.000 2.578 58 K HA 0.691 5.010 4.320 -0.001 0.000 0.287 58 K C -0.193 176.433 176.600 0.042 0.000 1.010 58 K CA -0.739 55.568 56.287 0.033 0.000 0.889 58 K CB 1.835 34.348 32.500 0.022 0.000 1.514 58 K HN 0.574 nan 8.250 nan 0.000 0.424 59 T N -1.457 113.128 114.554 0.051 0.000 3.225 59 T HA 0.399 4.748 4.350 -0.001 0.000 0.347 59 T C 1.293 176.012 174.700 0.031 0.000 1.254 59 T CA -0.036 62.091 62.100 0.045 0.000 0.950 59 T CB -0.581 68.319 68.868 0.052 0.000 1.873 59 T HN 0.832 nan 8.240 nan 0.000 0.563 60 G N 1.370 110.181 108.800 0.019 0.000 2.551 60 G HA2 -0.220 3.739 3.960 -0.001 0.000 1.026 60 G HA3 -0.220 3.739 3.960 -0.001 0.000 1.026 60 G C 0.199 175.111 174.900 0.020 0.000 1.166 60 G CA 0.865 45.975 45.100 0.018 0.000 1.220 60 G HN 1.070 nan 8.290 nan 0.000 0.884 61 D N -2.515 117.896 120.400 0.018 0.000 2.424 61 D HA 0.237 4.876 4.640 -0.001 0.000 0.220 61 D C 1.434 177.745 176.300 0.018 0.000 1.150 61 D CA 0.720 54.732 54.000 0.020 0.000 0.831 61 D CB 0.314 41.124 40.800 0.018 0.000 0.981 61 D HN 0.403 nan 8.370 nan 0.000 0.500 62 S N -1.722 113.988 115.700 0.017 0.000 2.733 62 S HA 0.676 5.145 4.470 -0.001 0.000 0.247 62 S C 0.553 175.161 174.600 0.013 0.000 1.043 62 S CA -0.060 58.149 58.200 0.016 0.000 1.066 62 S CB 0.651 63.860 63.200 0.016 0.000 1.045 62 S HN 0.410 nan 8.310 nan 0.000 0.586 63 A N 1.313 124.140 122.820 0.012 0.000 2.581 63 A HA 0.834 5.153 4.320 -0.001 0.000 0.290 63 A C -1.339 176.250 177.584 0.008 0.000 1.119 63 A CA -0.961 51.080 52.037 0.005 0.000 0.670 63 A CB 0.598 19.603 19.000 0.008 0.000 1.280 63 A HN 0.841 nan 8.150 nan 0.000 0.425 64 I N -1.976 118.595 120.570 0.002 0.000 3.042 64 I HA 0.903 5.072 4.170 -0.001 0.000 0.310 64 I C -0.352 175.773 176.117 0.014 0.000 1.117 64 I CA -0.741 60.567 61.300 0.014 0.000 1.003 64 I CB 2.430 40.440 38.000 0.017 0.000 1.228 64 I HN 0.824 nan 8.210 nan 0.000 0.443 65 S N 2.067 117.778 115.700 0.018 0.000 2.538 65 S HA 0.781 5.250 4.470 -0.001 0.000 0.288 65 S C -1.028 173.574 174.600 0.003 0.000 1.108 65 S CA -0.623 57.584 58.200 0.012 0.000 0.971 65 S CB 1.869 65.073 63.200 0.006 0.000 1.041 65 S HN 0.581 nan 8.310 nan 0.000 0.483 66 V N 2.901 122.818 119.914 0.005 0.000 2.349 66 V HA 0.407 4.527 4.120 -0.001 0.000 0.284 66 V C -0.640 175.438 176.094 -0.027 0.000 1.014 66 V CA -0.528 61.749 62.300 -0.039 0.000 0.826 66 V CB 0.655 32.480 31.823 0.005 0.000 1.009 66 V HN 1.089 nan 8.190 nan 0.000 0.431 67 D N 4.569 124.926 120.400 -0.071 0.000 2.708 67 D HA -0.200 4.439 4.640 -0.001 0.000 0.236 67 D C 1.367 177.665 176.300 -0.002 0.000 1.146 67 D CA 1.826 55.807 54.000 -0.032 0.000 0.662 67 D CB -1.047 39.767 40.800 0.024 0.000 1.059 67 D HN 1.321 nan 8.370 nan 0.000 0.428 68 G N -0.344 108.451 108.800 -0.008 0.000 2.284 68 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.247 68 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.247 68 G C 0.417 175.322 174.900 0.009 0.000 1.012 68 G CA 0.535 45.635 45.100 0.000 0.000 0.618 68 G HN 0.545 nan 8.290 nan 0.000 0.521 69 K N 1.372 121.784 120.400 0.021 0.000 2.349 69 K HA 0.473 4.793 4.320 -0.001 0.000 0.289 69 K C 0.296 176.910 176.600 0.023 0.000 1.064 69 K CA -0.330 55.973 56.287 0.026 0.000 0.947 69 K CB 0.630 33.158 32.500 0.047 0.000 1.007 69 K HN 0.072 nan 8.250 nan 0.000 0.478 70 V N 6.854 126.778 119.914 0.016 0.000 2.498 70 V HA 0.253 4.372 4.120 -0.001 0.000 0.279 70 V C 0.329 176.430 176.094 0.012 0.000 1.048 70 V CA -0.375 61.932 62.300 0.013 0.000 0.967 70 V CB 0.914 32.743 31.823 0.010 0.000 0.988 70 V HN 0.632 nan 8.190 nan 0.000 0.473 71 I N 4.372 124.946 120.570 0.007 0.000 2.406 71 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 71 I C -0.003 176.109 176.117 -0.009 0.000 0.999 71 I CA -0.958 60.340 61.300 -0.003 0.000 1.124 71 I CB 1.851 39.842 38.000 -0.014 0.000 1.289 71 I HN 0.474 nan 8.210 nan 0.000 0.441 72 K N 5.182 125.584 120.400 0.004 0.000 2.382 72 K HA 0.378 4.698 4.320 -0.001 0.000 0.275 72 K C -1.134 175.471 176.600 0.007 0.000 1.009 72 K CA 0.073 56.370 56.287 0.017 0.000 0.970 72 K CB 0.841 33.368 32.500 0.045 0.000 0.934 72 K HN 0.381 nan 8.250 nan 0.000 0.479 73 V N 5.794 125.713 119.914 0.007 0.000 2.443 73 V HA 0.412 4.531 4.120 -0.001 0.000 0.293 73 V C -0.622 175.488 176.094 0.026 0.000 1.021 73 V CA -0.794 61.504 62.300 -0.004 0.000 0.848 73 V CB 1.290 33.091 31.823 -0.036 0.000 0.998 73 V HN 0.691 nan 8.190 nan 0.000 0.424 74 V N 1.780 121.723 119.914 0.049 0.000 3.166 74 V HA 0.917 5.036 4.120 -0.001 0.000 0.317 74 V C -0.162 175.953 176.094 0.035 0.000 1.136 74 V CA -0.719 61.602 62.300 0.035 0.000 1.035 74 V CB 2.254 34.089 31.823 0.021 0.000 1.110 74 V HN 0.751 nan 8.190 nan 0.000 0.450 75 S N 1.210 116.919 115.700 0.015 0.000 2.571 75 S HA 0.451 4.921 4.470 -0.001 0.000 0.238 75 S C -1.538 173.066 174.600 0.006 0.000 1.153 75 S CA -0.402 57.815 58.200 0.028 0.000 1.141 75 S CB -0.027 63.194 63.200 0.035 0.000 1.133 75 S HN 1.025 nan 8.310 nan 0.000 0.464 76 D N 2.539 122.940 120.400 0.001 0.000 2.736 76 D HA 0.336 4.976 4.640 -0.001 0.000 0.243 76 D C 0.894 177.204 176.300 0.017 0.000 1.304 76 D CA -0.495 53.492 54.000 -0.021 0.000 0.934 76 D CB 1.286 42.031 40.800 -0.093 0.000 1.382 76 D HN 0.368 nan 8.370 nan 0.000 0.571 77 R N 1.692 122.218 120.500 0.044 0.000 2.148 77 R HA -0.054 4.285 4.340 -0.001 0.000 0.227 77 R C 0.642 177.013 176.300 0.119 0.000 1.103 77 R CA 0.481 56.644 56.100 0.105 0.000 0.983 77 R CB -0.169 30.183 30.300 0.087 0.000 0.874 77 R HN 0.285 nan 8.270 nan 0.000 0.451 78 N N 1.309 120.016 118.700 0.011 0.000 2.462 78 N HA 0.109 4.848 4.740 -0.001 0.000 0.242 78 N C -2.081 173.307 175.510 -0.204 0.000 1.010 78 N CA -2.221 50.792 53.050 -0.061 0.000 0.939 78 N CB 1.662 40.115 38.487 -0.057 0.000 1.127 78 N HN -0.188 nan 8.380 nan 0.000 0.509 79 P HA -0.179 nan 4.420 nan 0.000 0.217 79 P C 1.457 178.498 177.300 -0.432 0.000 1.148 79 P CA 0.994 63.773 63.100 -0.534 0.000 0.828 79 P CB 0.202 31.256 31.700 -1.077 0.000 0.783 80 V N -2.706 117.011 119.914 -0.328 0.000 2.720 80 V HA -0.194 3.925 4.120 -0.001 0.000 0.256 80 V C 1.379 177.345 176.094 -0.213 0.000 1.082 80 V CA 1.938 64.101 62.300 -0.229 0.000 1.101 80 V CB -1.812 29.917 31.823 -0.156 0.000 0.693 80 V HN 0.116 nan 8.190 nan 0.000 0.479 81 N N 0.263 118.826 118.700 -0.228 0.000 2.398 81 N HA 0.310 5.049 4.740 -0.001 0.000 0.188 81 N C 0.172 175.505 175.510 -0.295 0.000 1.122 81 N CA -0.212 52.715 53.050 -0.205 0.000 0.866 81 N CB 0.016 38.411 38.487 -0.152 0.000 0.970 81 N HN 0.447 nan 8.380 nan 0.000 0.462 82 L N 2.034 122.969 121.223 -0.480 0.000 2.439 82 L HA 0.180 4.519 4.340 -0.001 0.000 0.269 82 L C -1.462 175.024 176.870 -0.639 0.000 1.179 82 L CA -1.425 52.925 54.840 -0.815 0.000 0.828 82 L CB 0.402 41.489 42.059 -1.621 0.000 1.106 82 L HN -0.074 nan 8.230 nan 0.000 0.467 83 P HA -0.033 nan 4.420 nan 0.000 0.235 83 P C 0.564 177.993 177.300 0.214 0.000 1.725 83 P CA 0.185 63.227 63.100 -0.096 0.000 0.894 83 P CB -0.186 31.497 31.700 -0.028 0.000 1.704 84 W N 0.460 121.775 121.300 0.025 0.000 2.379 84 W HA -0.068 4.591 4.660 -0.001 0.000 0.307 84 W C 2.488 179.022 176.519 0.026 0.000 1.200 84 W CA 0.535 57.897 57.345 0.029 0.000 1.297 84 W CB -0.969 28.520 29.460 0.048 0.000 1.140 84 W HN 0.123 nan 8.180 nan 0.000 0.507 85 G N 0.739 109.702 108.800 0.271 0.000 2.433 85 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 85 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 85 G C 1.005 175.979 174.900 0.124 0.000 1.186 85 G CA 1.540 46.737 45.100 0.162 0.000 0.779 85 G HN 0.097 nan 8.290 nan 0.000 0.543 86 D N 0.388 120.853 120.400 0.107 0.000 2.182 86 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 86 D C 2.449 178.802 176.300 0.089 0.000 0.986 86 D CA 0.871 54.918 54.000 0.079 0.000 0.847 86 D CB -0.179 40.655 40.800 0.057 0.000 0.942 86 D HN 0.350 nan 8.370 nan 0.000 0.467 87 M N -1.181 118.498 119.600 0.132 0.000 2.514 87 M HA 0.142 4.621 4.480 -0.001 0.000 0.258 87 M C 1.097 177.441 176.300 0.074 0.000 1.119 87 M CA 0.622 55.990 55.300 0.112 0.000 1.111 87 M CB 0.719 33.419 32.600 0.166 0.000 1.390 87 M HN 0.086 nan 8.290 nan 0.000 0.475 88 G N 1.711 110.562 108.800 0.086 0.000 2.149 88 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.235 88 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.235 88 G C -0.033 174.875 174.900 0.012 0.000 1.018 88 G CA -0.566 44.565 45.100 0.052 0.000 0.728 88 G HN 0.321 nan 8.290 nan 0.000 0.508 89 I N 1.276 121.851 120.570 0.008 0.000 2.741 89 I HA 0.054 4.223 4.170 -0.001 0.000 0.288 89 I C 1.107 177.173 176.117 -0.084 0.000 1.192 89 I CA 0.231 61.461 61.300 -0.117 0.000 1.426 89 I CB 0.431 38.253 38.000 -0.297 0.000 1.367 89 I HN 0.128 nan 8.210 nan 0.000 0.563 90 D N 4.761 125.076 120.400 -0.142 0.000 2.197 90 D HA 0.053 4.692 4.640 -0.001 0.000 0.212 90 D C 0.428 176.729 176.300 0.002 0.000 0.963 90 D CA 1.002 54.938 54.000 -0.107 0.000 0.864 90 D CB 0.446 40.947 40.800 -0.498 0.000 1.009 90 D HN 0.289 nan 8.370 nan 0.000 0.479 91 L N 0.817 121.962 121.223 -0.129 0.000 2.410 91 L HA 0.388 4.727 4.340 -0.001 0.000 0.270 91 L C -1.360 175.360 176.870 -0.249 0.000 0.983 91 L CA -0.751 54.034 54.840 -0.092 0.000 0.822 91 L CB 2.383 44.416 42.059 -0.043 0.000 1.285 91 L HN -0.333 nan 8.230 nan 0.000 0.409 92 V N 6.031 125.780 119.914 -0.275 0.000 2.398 92 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 92 V C -0.091 175.813 176.094 -0.317 0.000 1.026 92 V CA -0.578 61.465 62.300 -0.427 0.000 0.868 92 V CB 1.645 33.105 31.823 -0.605 0.000 0.982 92 V HN 0.498 nan 8.190 nan 0.000 0.443 93 I N 4.250 124.617 120.570 -0.338 0.000 2.281 93 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 93 I C 0.442 176.435 176.117 -0.206 0.000 1.085 93 I CA -0.348 60.752 61.300 -0.334 0.000 1.257 93 I CB 0.825 38.455 38.000 -0.617 0.000 1.430 93 I HN 0.651 nan 8.210 nan 0.000 0.489 94 E N 5.263 125.400 120.200 -0.104 0.000 1.941 94 E HA 0.395 4.744 4.350 -0.001 0.000 0.275 94 E C 0.719 177.368 176.600 0.081 0.000 1.113 94 E CA -0.201 56.223 56.400 0.040 0.000 0.878 94 E CB 0.457 30.237 29.700 0.133 0.000 1.070 94 E HN 0.672 nan 8.360 nan 0.000 0.399 95 G N 2.835 111.690 108.800 0.092 0.000 4.331 95 G HA2 0.005 3.964 3.960 -0.001 0.000 0.299 95 G HA3 0.005 3.964 3.960 -0.001 0.000 0.299 95 G C 0.792 175.760 174.900 0.113 0.000 1.158 95 G CA 0.167 45.322 45.100 0.092 0.000 0.916 95 G HN 0.530 nan 8.290 nan 0.000 0.553 96 T N -3.935 110.706 114.554 0.145 0.000 3.057 96 T HA 0.316 4.665 4.350 -0.001 0.000 0.254 96 T C 2.079 176.790 174.700 0.019 0.000 1.094 96 T CA 1.086 63.251 62.100 0.109 0.000 1.088 96 T CB 0.219 69.183 68.868 0.160 0.000 0.934 96 T HN 1.212 nan 8.240 nan 0.000 0.497 97 G N 0.918 109.730 108.800 0.020 0.000 2.184 97 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.264 97 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.264 97 G C 0.947 175.787 174.900 -0.101 0.000 0.975 97 G CA 0.836 45.923 45.100 -0.022 0.000 0.642 97 G HN 1.445 nan 8.290 nan 0.000 0.536 98 V N -4.065 115.712 119.914 -0.228 0.000 3.621 98 V HA 0.645 4.765 4.120 -0.001 0.000 0.263 98 V C 0.992 176.739 176.094 -0.579 0.000 1.272 98 V CA 0.598 62.620 62.300 -0.464 0.000 1.080 98 V CB -0.154 31.243 31.823 -0.710 0.000 0.816 98 V HN 0.300 nan 8.190 nan 0.000 0.451 99 F N 2.301 122.289 119.950 0.063 0.000 2.434 99 F HA 0.551 5.077 4.527 -0.001 0.000 0.316 99 F C 1.130 176.974 175.800 0.074 0.000 1.222 99 F CA -0.467 57.573 58.000 0.066 0.000 1.207 99 F CB 1.016 40.072 39.000 0.094 0.000 1.466 99 F HN 0.067 nan 8.300 nan 0.000 0.545 100 V N -2.865 117.130 119.914 0.135 0.000 3.647 100 V HA 0.178 4.297 4.120 -0.001 0.000 0.279 100 V C 0.393 176.542 176.094 0.093 0.000 1.314 100 V CA 0.043 62.406 62.300 0.105 0.000 1.125 100 V CB -0.644 31.211 31.823 0.053 0.000 0.907 100 V HN 0.322 nan 8.190 nan 0.000 0.434 101 D N -0.469 119.992 120.400 0.102 0.000 2.442 101 D HA 0.309 4.948 4.640 -0.001 0.000 0.254 101 D C 1.079 177.433 176.300 0.090 0.000 1.069 101 D CA -0.957 53.089 54.000 0.077 0.000 1.017 101 D CB 1.333 42.168 40.800 0.059 0.000 1.172 101 D HN -0.084 nan 8.370 nan 0.000 0.561 102 R N -0.505 120.034 120.500 0.065 0.000 2.081 102 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 102 R C 1.084 177.419 176.300 0.058 0.000 1.131 102 R CA 1.569 57.705 56.100 0.059 0.000 0.960 102 R CB -0.164 30.160 30.300 0.040 0.000 0.856 102 R HN 0.527 nan 8.270 nan 0.000 0.436 103 D N -0.647 119.786 120.400 0.055 0.000 2.144 103 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 103 D C 1.814 178.148 176.300 0.057 0.000 0.978 103 D CA 1.473 55.500 54.000 0.046 0.000 0.833 103 D CB -0.351 40.474 40.800 0.042 0.000 0.961 103 D HN 0.382 nan 8.370 nan 0.000 0.470 104 G N 0.791 109.662 108.800 0.120 0.000 2.404 104 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.213 104 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.213 104 G C 1.715 176.671 174.900 0.093 0.000 1.189 104 G CA 1.005 46.235 45.100 0.217 0.000 0.796 104 G HN 0.360 nan 8.290 nan 0.000 0.532 105 A N 0.852 123.773 122.820 0.169 0.000 1.972 105 A HA 0.177 4.496 4.320 -0.001 0.000 0.219 105 A C 2.624 180.274 177.584 0.110 0.000 1.169 105 A CA 1.937 54.087 52.037 0.189 0.000 0.635 105 A CB -0.928 18.196 19.000 0.207 0.000 0.810 105 A HN 0.540 nan 8.150 nan 0.000 0.446 106 G N -0.232 108.603 108.800 0.058 0.000 2.470 106 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.220 106 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.220 106 G C 1.518 176.411 174.900 -0.012 0.000 1.121 106 G CA 0.947 46.071 45.100 0.039 0.000 0.766 106 G HN 0.610 nan 8.290 nan 0.000 0.553 107 K N -0.262 120.062 120.400 -0.126 0.000 2.211 107 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 107 K C 2.044 178.521 176.600 -0.205 0.000 1.047 107 K CA 0.911 57.062 56.287 -0.226 0.000 0.935 107 K CB -0.171 32.082 32.500 -0.412 0.000 0.728 107 K HN 0.363 nan 8.250 nan 0.000 0.452 108 H N 0.608 119.680 119.070 0.003 0.000 2.428 108 H HA -0.005 4.550 4.556 -0.001 0.000 0.296 108 H C 2.120 177.562 175.328 0.191 0.000 1.062 108 H CA 0.951 57.104 56.048 0.176 0.000 1.350 108 H CB 0.006 29.906 29.762 0.229 0.000 1.403 108 H HN 0.140 nan 8.280 nan 0.000 0.533 109 L N 0.390 121.737 121.223 0.207 0.000 2.093 109 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 109 L C 2.479 179.411 176.870 0.104 0.000 1.085 109 L CA 0.967 55.895 54.840 0.146 0.000 0.755 109 L CB -0.412 41.703 42.059 0.094 0.000 0.904 109 L HN 0.182 nan 8.230 nan 0.000 0.435 110 Q N 0.005 119.838 119.800 0.054 0.000 2.226 110 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 110 Q C 2.191 178.203 176.000 0.019 0.000 0.975 110 Q CA 1.366 57.179 55.803 0.017 0.000 0.866 110 Q CB -0.143 28.579 28.738 -0.026 0.000 0.915 110 Q HN 0.553 nan 8.270 nan 0.000 0.440 111 A N -0.517 122.327 122.820 0.040 0.000 2.218 111 A HA 0.299 4.619 4.320 -0.001 0.000 0.209 111 A C 1.474 179.134 177.584 0.126 0.000 1.168 111 A CA 0.909 52.955 52.037 0.015 0.000 0.804 111 A CB 0.089 19.019 19.000 -0.116 0.000 0.834 111 A HN 0.448 nan 8.150 nan 0.000 0.482 112 G N -2.291 106.614 108.800 0.175 0.000 2.211 112 G HA2 0.175 4.134 3.960 -0.001 0.000 0.201 112 G HA3 0.175 4.134 3.960 -0.001 0.000 0.201 112 G C 0.423 175.459 174.900 0.227 0.000 0.997 112 G CA 0.020 45.232 45.100 0.186 0.000 0.652 112 G HN 1.438 nan 8.290 nan 0.000 0.500 113 A N 0.381 123.380 122.820 0.299 0.000 2.425 113 A HA 0.670 4.989 4.320 -0.001 0.000 0.249 113 A C 1.239 178.917 177.584 0.156 0.000 1.084 113 A CA 0.989 53.137 52.037 0.185 0.000 0.781 113 A CB 0.369 19.442 19.000 0.122 0.000 1.019 113 A HN 0.352 nan 8.150 nan 0.000 0.490 114 K N 0.333 120.830 120.400 0.161 0.000 2.243 114 K HA 0.050 4.370 4.320 -0.001 0.000 0.201 114 K C 0.608 177.302 176.600 0.157 0.000 1.051 114 K CA 1.006 57.414 56.287 0.201 0.000 0.970 114 K CB 0.158 32.888 32.500 0.383 0.000 0.755 114 K HN 0.645 nan 8.250 nan 0.000 0.465 115 K N 0.380 120.878 120.400 0.164 0.000 2.556 115 K HA 0.315 4.635 4.320 -0.001 0.000 0.274 115 K C -1.876 174.766 176.600 0.069 0.000 0.966 115 K CA -0.599 55.758 56.287 0.118 0.000 0.865 115 K CB 2.390 35.004 32.500 0.188 0.000 1.444 115 K HN -0.249 nan 8.250 nan 0.000 0.433 116 V N 3.387 123.339 119.914 0.063 0.000 2.588 116 V HA 0.486 4.605 4.120 -0.001 0.000 0.304 116 V C -0.805 175.313 176.094 0.039 0.000 1.042 116 V CA -0.925 61.393 62.300 0.030 0.000 0.877 116 V CB 1.624 33.503 31.823 0.092 0.000 0.996 116 V HN 0.684 nan 8.190 nan 0.000 0.425 117 L N 5.896 127.113 121.223 -0.010 0.000 2.316 117 L HA 0.631 4.970 4.340 -0.001 0.000 0.280 117 L C -0.765 176.107 176.870 0.004 0.000 1.006 117 L CA -0.412 54.429 54.840 0.002 0.000 0.836 117 L CB 1.023 43.052 42.059 -0.049 0.000 1.221 117 L HN 0.583 nan 8.230 nan 0.000 0.418 118 I N 3.770 124.376 120.570 0.060 0.000 2.416 118 I HA 0.100 4.269 4.170 -0.001 0.000 0.288 118 I C 1.116 177.298 176.117 0.107 0.000 1.051 118 I CA -0.193 61.158 61.300 0.085 0.000 1.375 118 I CB 1.606 39.671 38.000 0.107 0.000 1.407 118 I HN 0.612 nan 8.210 nan 0.000 0.516 119 T N 2.982 117.608 114.554 0.120 0.000 3.535 119 T HA 0.626 4.975 4.350 -0.001 0.000 0.238 119 T C 0.053 174.885 174.700 0.221 0.000 0.909 119 T CA -0.364 61.880 62.100 0.239 0.000 0.928 119 T CB -0.397 68.607 68.868 0.227 0.000 1.134 119 T HN 0.730 nan 8.240 nan 0.000 0.627 120 A N 0.700 123.621 122.820 0.168 0.000 2.515 120 A HA 0.755 5.074 4.320 -0.001 0.000 0.292 120 A C -2.970 174.663 177.584 0.081 0.000 1.065 120 A CA -1.559 50.525 52.037 0.079 0.000 0.641 120 A CB 0.282 19.300 19.000 0.029 0.000 1.306 120 A HN 0.200 nan 8.150 nan 0.000 0.441 121 P HA 0.214 nan 4.420 nan 0.000 0.330 121 P C -0.632 176.690 177.300 0.036 0.000 1.377 121 P CA 0.096 63.217 63.100 0.035 0.000 0.793 121 P CB 0.322 32.030 31.700 0.013 0.000 1.813 122 K N -0.748 119.669 120.400 0.027 0.000 2.535 122 K HA 0.515 4.834 4.320 -0.001 0.000 0.250 122 K C -0.217 176.393 176.600 0.017 0.000 0.948 122 K CA -0.158 56.139 56.287 0.018 0.000 0.796 122 K CB 0.920 33.431 32.500 0.019 0.000 1.216 122 K HN 0.703 nan 8.250 nan 0.000 0.432 123 G N 3.110 111.914 108.800 0.007 0.000 2.484 123 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.225 123 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.225 123 G C -0.920 173.979 174.900 -0.001 0.000 1.250 123 G CA -0.034 45.069 45.100 0.005 0.000 0.926 123 G HN 0.717 nan 8.290 nan 0.000 0.581 124 D N 1.040 121.440 120.400 0.001 0.000 2.608 124 D HA 0.500 5.139 4.640 -0.001 0.000 0.224 124 D C 0.362 176.660 176.300 -0.002 0.000 1.123 124 D CA 0.050 54.047 54.000 -0.005 0.000 1.030 124 D CB -0.600 40.197 40.800 -0.004 0.000 1.093 124 D HN 0.515 nan 8.370 nan 0.000 0.497 125 I N 2.766 123.332 120.570 -0.007 0.000 2.418 125 I HA 0.298 4.468 4.170 -0.001 0.000 0.287 125 I C -2.063 174.030 176.117 -0.040 0.000 1.008 125 I CA -2.460 58.841 61.300 0.001 0.000 1.104 125 I CB 2.064 40.078 38.000 0.024 0.000 1.264 125 I HN 0.044 nan 8.210 nan 0.000 0.438 126 P HA 0.036 nan 4.420 nan 0.000 0.261 126 P C -0.784 176.323 177.300 -0.322 0.000 1.183 126 P CA 0.333 63.320 63.100 -0.188 0.000 0.761 126 P CB 0.361 32.055 31.700 -0.010 0.000 0.785 127 T N 3.836 118.092 114.554 -0.497 0.000 2.797 127 T HA 0.515 4.864 4.350 -0.001 0.000 0.279 127 T C -0.698 173.659 174.700 -0.571 0.000 0.991 127 T CA -0.196 61.688 62.100 -0.359 0.000 0.979 127 T CB 0.409 69.179 68.868 -0.162 0.000 0.943 127 T HN 0.143 nan 8.240 nan 0.000 0.444 128 Y N 0.549 120.872 120.300 0.039 0.000 2.512 128 Y HA 0.656 5.205 4.550 -0.001 0.000 0.348 128 Y C -0.383 175.522 175.900 0.009 0.000 0.990 128 Y CA -1.234 56.883 58.100 0.028 0.000 1.033 128 Y CB 1.852 40.330 38.460 0.031 0.000 1.259 128 Y HN 0.281 nan 8.280 nan 0.000 0.461 129 V N 3.188 123.201 119.914 0.166 0.000 2.409 129 V HA 0.253 4.372 4.120 -0.001 0.000 0.290 129 V C -0.569 175.565 176.094 0.067 0.000 1.017 129 V CA -1.038 61.312 62.300 0.082 0.000 0.841 129 V CB 1.562 33.411 31.823 0.045 0.000 1.003 129 V HN 0.598 nan 8.190 nan 0.000 0.426 130 V N 5.183 125.113 119.914 0.027 0.000 2.557 130 V HA 0.366 4.485 4.120 -0.001 0.000 0.301 130 V C 1.501 177.604 176.094 0.014 0.000 1.026 130 V CA 1.895 64.198 62.300 0.005 0.000 1.137 130 V CB 0.291 32.095 31.823 -0.033 0.000 0.917 130 V HN 1.305 nan 8.190 nan 0.000 0.484 131 G N 3.538 112.351 108.800 0.021 0.000 2.194 131 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.236 131 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.236 131 G C 0.371 175.291 174.900 0.034 0.000 0.987 131 G CA 0.259 45.375 45.100 0.026 0.000 0.635 131 G HN 0.659 nan 8.290 nan 0.000 0.520 132 V N 0.245 120.183 119.914 0.040 0.000 2.996 132 V HA 0.258 4.377 4.120 -0.001 0.000 0.235 132 V C 1.380 177.509 176.094 0.057 0.000 1.205 132 V CA 1.904 64.228 62.300 0.040 0.000 1.225 132 V CB 0.463 32.301 31.823 0.026 0.000 0.995 132 V HN 0.767 nan 8.190 nan 0.000 0.484 133 N N -0.193 118.563 118.700 0.094 0.000 2.286 133 N HA -0.007 4.732 4.740 -0.001 0.000 0.245 133 N C 1.260 176.899 175.510 0.215 0.000 1.363 133 N CA 0.323 53.456 53.050 0.138 0.000 0.822 133 N CB 0.229 38.799 38.487 0.139 0.000 1.345 133 N HN 0.333 nan 8.380 nan 0.000 0.494 134 E N 1.769 122.050 120.200 0.136 0.000 2.209 134 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 134 E C 0.810 177.422 176.600 0.020 0.000 0.993 134 E CA 1.245 57.674 56.400 0.048 0.000 0.819 134 E CB -0.217 29.471 29.700 -0.020 0.000 0.745 134 E HN 0.611 nan 8.360 nan 0.000 0.477 135 E N 0.397 120.632 120.200 0.058 0.000 2.409 135 E HA -0.052 4.297 4.350 -0.001 0.000 0.198 135 E C 1.793 178.435 176.600 0.071 0.000 1.024 135 E CA 0.693 57.125 56.400 0.053 0.000 0.861 135 E CB -0.180 29.547 29.700 0.045 0.000 0.788 135 E HN 0.518 nan 8.360 nan 0.000 0.521 136 G N 0.306 109.187 108.800 0.135 0.000 2.813 136 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.209 136 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.209 136 G C 0.226 175.238 174.900 0.187 0.000 1.150 136 G CA -0.334 44.881 45.100 0.192 0.000 0.785 136 G HN 0.192 nan 8.290 nan 0.000 0.535 137 Y N 1.668 121.857 120.300 -0.185 0.000 2.610 137 Y HA 0.422 4.971 4.550 -0.001 0.000 0.332 137 Y C 0.217 176.033 175.900 -0.139 0.000 1.201 137 Y CA 0.010 57.845 58.100 -0.442 0.000 1.465 137 Y CB 0.933 38.980 38.460 -0.689 0.000 1.283 137 Y HN -0.064 nan 8.280 nan 0.000 0.563 138 T N 4.466 118.379 114.554 -1.070 0.000 2.893 138 T HA 0.161 4.510 4.350 -0.001 0.000 0.293 138 T C 0.338 174.425 174.700 -1.021 0.000 1.027 138 T CA -0.504 61.114 62.100 -0.803 0.000 0.988 138 T CB 0.763 69.434 68.868 -0.328 0.000 1.043 138 T HN 0.853 nan 8.240 nan 0.000 0.461 139 H N 3.645 122.300 119.070 -0.692 0.000 2.489 139 H HA 0.160 4.715 4.556 -0.001 0.000 0.293 139 H C 1.948 177.064 175.328 -0.354 0.000 1.066 139 H CA 2.129 57.894 56.048 -0.471 0.000 1.305 139 H CB -0.001 29.539 29.762 -0.371 0.000 1.386 139 H HN 0.640 nan 8.280 nan 0.000 0.551 140 A N -0.091 122.522 122.820 -0.344 0.000 2.172 140 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 140 A C 0.535 177.974 177.584 -0.241 0.000 1.154 140 A CA 0.649 52.521 52.037 -0.275 0.000 0.701 140 A CB -0.071 18.835 19.000 -0.157 0.000 0.789 140 A HN 0.370 nan 8.150 nan 0.000 0.465 141 D N 0.815 121.073 120.400 -0.236 0.000 2.346 141 D HA 0.159 4.798 4.640 -0.001 0.000 0.260 141 D C 1.442 177.698 176.300 -0.073 0.000 1.252 141 D CA 0.910 54.862 54.000 -0.080 0.000 0.895 141 D CB 1.210 42.049 40.800 0.065 0.000 1.097 141 D HN 0.436 nan 8.370 nan 0.000 0.489 142 T N -0.092 114.429 114.554 -0.055 0.000 3.014 142 T HA 0.077 4.427 4.350 -0.001 0.000 0.263 142 T C 1.094 175.815 174.700 0.036 0.000 1.078 142 T CA 0.411 62.489 62.100 -0.036 0.000 1.135 142 T CB 0.348 69.200 68.868 -0.025 0.000 0.895 142 T HN 0.301 nan 8.240 nan 0.000 0.480 143 I N 2.248 122.855 120.570 0.062 0.000 2.499 143 I HA 0.553 4.722 4.170 -0.001 0.000 0.288 143 I C -0.709 175.480 176.117 0.120 0.000 1.048 143 I CA -1.463 59.891 61.300 0.090 0.000 1.062 143 I CB 2.208 40.257 38.000 0.082 0.000 1.238 143 I HN 0.265 nan 8.210 nan 0.000 0.426 144 I N 1.772 122.429 120.570 0.145 0.000 3.042 144 I HA 0.780 4.949 4.170 -0.001 0.000 0.310 144 I C -0.693 175.509 176.117 0.142 0.000 1.117 144 I CA -0.611 60.806 61.300 0.194 0.000 1.003 144 I CB 2.362 40.562 38.000 0.334 0.000 1.228 144 I HN 0.495 nan 8.210 nan 0.000 0.443 145 S N 1.636 117.416 115.700 0.134 0.000 2.513 145 S HA 0.402 4.871 4.470 -0.001 0.000 0.299 145 S C -0.212 174.466 174.600 0.130 0.000 1.087 145 S CA -0.601 57.663 58.200 0.106 0.000 1.012 145 S CB 1.448 64.685 63.200 0.062 0.000 1.044 145 S HN 0.797 nan 8.310 nan 0.000 0.485 146 N N 2.862 121.645 118.700 0.138 0.000 2.276 146 N HA 0.459 5.198 4.740 -0.001 0.000 0.212 146 N C 0.399 176.027 175.510 0.197 0.000 1.127 146 N CA 0.740 53.865 53.050 0.127 0.000 0.834 146 N CB 0.018 38.519 38.487 0.024 0.000 1.014 146 N HN 1.061 nan 8.380 nan 0.000 0.491 147 A N -0.789 122.133 122.820 0.171 0.000 6.365 147 A HA -0.141 4.179 4.320 -0.001 0.000 0.240 147 A C 0.334 178.045 177.584 0.212 0.000 2.238 147 A CA 0.474 52.600 52.037 0.148 0.000 0.699 147 A CB -2.052 17.013 19.000 0.109 0.000 0.959 147 A HN 0.790 nan 8.150 nan 0.000 0.362 148 S N -1.408 114.360 115.700 0.113 0.000 2.730 148 S HA 0.511 4.981 4.470 -0.001 0.000 0.284 148 S C 1.523 176.159 174.600 0.061 0.000 1.153 148 S CA 0.177 58.378 58.200 0.002 0.000 0.995 148 S CB 0.870 64.059 63.200 -0.018 0.000 1.058 148 S HN 2.355 nan 8.310 nan 0.000 0.552 149 C N -0.274 118.974 119.300 -0.086 0.000 2.429 149 C HA 0.005 4.464 4.460 -0.001 0.000 0.277 149 C C 2.556 177.635 174.990 0.148 0.000 1.262 149 C CA 1.094 60.210 59.018 0.164 0.000 1.733 149 C CB -2.281 25.585 27.740 0.210 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.342 115.979 114.554 0.138 0.000 2.821 150 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 150 T C 1.861 176.470 174.700 -0.151 0.000 1.046 150 T CA 2.297 64.360 62.100 -0.062 0.000 1.139 150 T CB -0.619 68.320 68.868 0.118 0.000 0.871 150 T HN 0.693 nan 8.240 nan 0.000 0.454 151 T N 1.962 116.486 114.554 -0.049 0.000 2.867 151 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 151 T C 1.912 176.574 174.700 -0.064 0.000 1.057 151 T CA 1.031 63.096 62.100 -0.058 0.000 1.136 151 T CB -0.362 68.499 68.868 -0.012 0.000 0.874 151 T HN 0.362 nan 8.240 nan 0.000 0.466 152 N N -0.005 118.690 118.700 -0.007 0.000 2.396 152 N HA -0.025 4.714 4.740 -0.001 0.000 0.180 152 N C 1.918 177.386 175.510 -0.069 0.000 1.028 152 N CA 0.547 53.604 53.050 0.011 0.000 0.893 152 N CB -0.234 38.331 38.487 0.130 0.000 0.967 152 N HN 0.411 nan 8.380 nan 0.000 0.440 153 C N -0.680 118.487 119.300 -0.222 0.000 2.492 153 C HA 0.216 4.675 4.460 -0.001 0.000 0.279 153 C C 2.299 177.206 174.990 -0.137 0.000 1.335 153 C CA 0.028 58.874 59.018 -0.286 0.000 1.734 153 C CB -1.004 26.186 27.740 -0.917 0.000 2.027 153 C HN 0.391 nan 8.230 nan 0.000 0.496 154 L N 2.046 123.114 121.223 -0.258 0.000 2.023 154 L HA 0.217 4.557 4.340 -0.001 0.000 0.205 154 L C 2.801 179.326 176.870 -0.574 0.000 1.073 154 L CA 2.403 56.959 54.840 -0.473 0.000 0.745 154 L CB -1.149 40.710 42.059 -0.334 0.000 0.900 154 L HN 0.358 nan 8.230 nan 0.000 0.435 155 A N 0.124 122.768 122.820 -0.293 0.000 1.884 155 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 155 A C 0.081 177.566 177.584 -0.165 0.000 1.197 155 A CA 2.387 54.301 52.037 -0.205 0.000 0.637 155 A CB -2.191 16.749 19.000 -0.100 0.000 0.827 155 A HN 0.408 nan 8.150 nan 0.000 0.450 156 P HA -0.205 nan 4.420 nan 0.000 0.215 156 P C 1.479 178.827 177.300 0.080 0.000 1.163 156 P CA 1.833 64.941 63.100 0.013 0.000 0.894 156 P CB -0.271 31.462 31.700 0.056 0.000 0.791 157 F N -2.543 117.388 119.950 -0.031 0.000 2.512 157 F HA 0.075 4.601 4.527 -0.001 0.000 0.296 157 F C 1.674 177.577 175.800 0.173 0.000 1.110 157 F CA 0.339 58.360 58.000 0.034 0.000 1.446 157 F CB -1.576 37.215 39.000 -0.348 0.000 1.092 157 F HN -0.303 nan 8.300 nan 0.000 0.554 158 V N 1.329 121.026 119.914 -0.361 0.000 2.427 158 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 158 V C 2.699 178.789 176.094 -0.007 0.000 1.051 158 V CA 2.119 64.293 62.300 -0.210 0.000 1.048 158 V CB -0.642 30.986 31.823 -0.325 0.000 0.666 158 V HN 0.448 nan 8.190 nan 0.000 0.456 159 K N -0.139 120.259 120.400 -0.004 0.000 2.057 159 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 159 K C 2.013 178.659 176.600 0.078 0.000 1.049 159 K CA 1.638 57.943 56.287 0.030 0.000 0.931 159 K CB -0.104 32.412 32.500 0.026 0.000 0.714 159 K HN 0.348 nan 8.250 nan 0.000 0.440 160 V N 1.593 121.607 119.914 0.166 0.000 2.358 160 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 160 V C 2.293 178.464 176.094 0.128 0.000 1.047 160 V CA 1.451 63.854 62.300 0.172 0.000 1.035 160 V CB -0.337 31.693 31.823 0.346 0.000 0.658 160 V HN 0.300 nan 8.190 nan 0.000 0.452 161 L N 0.063 121.442 121.223 0.260 0.000 2.046 161 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 161 L C 2.377 179.352 176.870 0.175 0.000 1.077 161 L CA 1.996 57.007 54.840 0.285 0.000 0.747 161 L CB -0.598 41.664 42.059 0.338 0.000 0.896 161 L HN 0.383 nan 8.230 nan 0.000 0.432 162 D N -0.537 119.923 120.400 0.099 0.000 2.117 162 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 162 D C 2.274 178.576 176.300 0.003 0.000 0.982 162 D CA 1.259 55.290 54.000 0.052 0.000 0.828 162 D CB 0.111 40.927 40.800 0.027 0.000 0.967 162 D HN 0.288 nan 8.370 nan 0.000 0.464 163 Q N -0.429 119.356 119.800 -0.024 0.000 2.050 163 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 163 Q C 2.079 177.987 176.000 -0.153 0.000 0.980 163 Q CA 0.994 56.757 55.803 -0.067 0.000 0.840 163 Q CB 0.049 28.753 28.738 -0.057 0.000 0.898 163 Q HN 0.189 nan 8.270 nan 0.000 0.424 164 K N -0.430 119.801 120.400 -0.281 0.000 2.186 164 K HA -0.004 4.315 4.320 -0.001 0.000 0.202 164 K C 1.384 177.514 176.600 -0.783 0.000 1.052 164 K CA 0.971 56.883 56.287 -0.624 0.000 0.965 164 K CB 0.275 32.187 32.500 -0.980 0.000 0.746 164 K HN 0.197 nan 8.250 nan 0.000 0.457 165 F N -0.336 119.587 119.950 -0.045 0.000 2.789 165 F HA 0.292 4.818 4.527 -0.001 0.000 0.320 165 F C 0.603 176.391 175.800 -0.020 0.000 1.079 165 F CA -0.074 57.902 58.000 -0.039 0.000 1.205 165 F CB 0.458 39.426 39.000 -0.053 0.000 1.046 165 F HN 0.030 nan 8.300 nan 0.000 0.586 166 G N 2.621 111.494 108.800 0.122 0.000 3.316 166 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.445 166 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.445 166 G C -0.469 174.482 174.900 0.085 0.000 1.002 166 G CA -0.720 44.426 45.100 0.077 0.000 0.818 166 G HN 0.228 nan 8.290 nan 0.000 0.404 167 I N 2.969 123.579 120.570 0.067 0.000 2.416 167 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 167 I C 1.765 177.901 176.117 0.033 0.000 1.051 167 I CA -0.559 60.773 61.300 0.054 0.000 1.375 167 I CB 0.863 38.889 38.000 0.043 0.000 1.407 167 I HN 0.476 nan 8.210 nan 0.000 0.516 168 I N 5.704 126.292 120.570 0.029 0.000 2.385 168 I HA -0.001 4.169 4.170 -0.001 0.000 0.244 168 I C 0.738 176.862 176.117 0.013 0.000 1.089 168 I CA 0.768 62.080 61.300 0.019 0.000 1.410 168 I CB 0.009 38.020 38.000 0.018 0.000 1.117 168 I HN 0.602 nan 8.210 nan 0.000 0.429 169 K N 0.296 120.704 120.400 0.013 0.000 2.607 169 K HA 0.690 5.009 4.320 -0.001 0.000 0.287 169 K C -0.998 175.608 176.600 0.009 0.000 0.996 169 K CA -0.877 55.415 56.287 0.008 0.000 0.876 169 K CB 2.175 34.678 32.500 0.005 0.000 1.496 169 K HN 0.048 nan 8.250 nan 0.000 0.415 170 G N -0.144 108.659 108.800 0.005 0.000 2.523 170 G HA2 0.502 4.461 3.960 -0.001 0.000 0.291 170 G HA3 0.502 4.461 3.960 -0.001 0.000 0.291 170 G C -1.813 173.089 174.900 0.002 0.000 1.450 170 G CA -0.354 44.751 45.100 0.008 0.000 0.790 170 G HN 0.609 nan 8.290 nan 0.000 0.496 171 T N -1.099 113.458 114.554 0.006 0.000 2.903 171 T HA 0.726 5.075 4.350 -0.001 0.000 0.299 171 T C -0.682 174.022 174.700 0.008 0.000 1.093 171 T CA -0.376 61.726 62.100 0.003 0.000 1.002 171 T CB 1.503 70.373 68.868 0.003 0.000 1.127 171 T HN 1.415 nan 8.240 nan 0.000 0.488 172 M N 1.242 120.845 119.600 0.005 0.000 2.531 172 M HA 0.812 5.291 4.480 -0.001 0.000 0.286 172 M C -1.303 175.004 176.300 0.013 0.000 1.232 172 M CA -0.264 55.043 55.300 0.012 0.000 0.877 172 M CB 1.970 34.573 32.600 0.006 0.000 1.726 172 M HN 0.358 nan 8.290 nan 0.000 0.463 173 T N 1.031 115.596 114.554 0.019 0.000 2.921 173 T HA 0.630 4.979 4.350 -0.001 0.000 0.297 173 T C -1.308 173.414 174.700 0.037 0.000 1.013 173 T CA -0.599 61.514 62.100 0.021 0.000 0.990 173 T CB 1.683 70.557 68.868 0.010 0.000 1.023 173 T HN 0.862 nan 8.240 nan 0.000 0.447 174 T N 2.248 116.842 114.554 0.067 0.000 2.770 174 T HA 0.447 4.796 4.350 -0.001 0.000 0.283 174 T C -0.252 174.513 174.700 0.108 0.000 0.988 174 T CA -0.391 61.781 62.100 0.120 0.000 0.957 174 T CB 0.444 69.453 68.868 0.234 0.000 0.930 174 T HN 0.478 nan 8.240 nan 0.000 0.443 175 T N 6.299 120.887 114.554 0.056 0.000 2.747 175 T HA 0.242 4.591 4.350 -0.001 0.000 0.301 175 T C -0.464 174.268 174.700 0.053 0.000 0.952 175 T CA -0.316 61.810 62.100 0.042 0.000 0.983 175 T CB -0.265 68.597 68.868 -0.010 0.000 0.930 175 T HN 0.565 nan 8.240 nan 0.000 0.494 176 H N 1.965 121.025 119.070 -0.016 0.000 2.492 176 H HA 0.418 4.974 4.556 -0.001 0.000 0.345 176 H C 0.073 175.372 175.328 -0.049 0.000 1.136 176 H CA -0.450 55.569 56.048 -0.047 0.000 1.202 176 H CB 1.579 31.337 29.762 -0.006 0.000 1.524 176 H HN 0.466 nan 8.280 nan 0.000 0.506 177 S N 2.942 118.593 115.700 -0.082 0.000 2.576 177 S HA 0.037 4.507 4.470 -0.001 0.000 0.272 177 S C -0.405 174.262 174.600 0.113 0.000 1.352 177 S CA -0.354 57.790 58.200 -0.093 0.000 1.021 177 S CB 0.036 63.069 63.200 -0.278 0.000 0.887 177 S HN 0.475 nan 8.310 nan 0.000 0.542 178 Y N 0.154 120.515 120.300 0.102 0.000 2.314 178 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 178 Y C 0.681 176.631 175.900 0.084 0.000 1.266 178 Y CA -0.909 57.240 58.100 0.082 0.000 1.391 178 Y CB -0.259 38.226 38.460 0.041 0.000 1.306 178 Y HN 0.599 nan 8.280 nan 0.000 0.558 179 T N -2.550 112.181 114.554 0.296 0.000 2.887 179 T HA 0.499 4.848 4.350 -0.001 0.000 0.292 179 T C 1.002 175.811 174.700 0.182 0.000 1.087 179 T CA -0.561 61.658 62.100 0.198 0.000 1.009 179 T CB 1.242 70.175 68.868 0.109 0.000 1.203 179 T HN 0.944 nan 8.240 nan 0.000 0.518 180 G N -0.256 108.623 108.800 0.131 0.000 2.527 180 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.219 180 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.219 180 G C 0.930 175.880 174.900 0.084 0.000 1.117 180 G CA 0.968 46.127 45.100 0.099 0.000 0.759 180 G HN 0.885 nan 8.290 nan 0.000 0.556 181 D N -0.681 119.772 120.400 0.090 0.000 2.347 181 D HA 0.033 4.672 4.640 -0.001 0.000 0.215 181 D C 1.540 177.947 176.300 0.178 0.000 0.976 181 D CA 0.278 54.349 54.000 0.118 0.000 0.884 181 D CB 0.132 40.997 40.800 0.109 0.000 0.915 181 D HN 0.376 nan 8.370 nan 0.000 0.526 182 Q N -0.197 119.665 119.800 0.104 0.000 2.185 182 Q HA 0.396 4.735 4.340 -0.001 0.000 0.225 182 Q C -0.256 175.776 176.000 0.052 0.000 0.983 182 Q CA -0.790 55.045 55.803 0.054 0.000 0.950 182 Q CB 0.988 29.732 28.738 0.010 0.000 1.176 182 Q HN -0.043 nan 8.270 nan 0.000 0.510 183 R N 1.130 121.641 120.500 0.018 0.000 2.474 183 R HA 0.157 4.496 4.340 -0.001 0.000 0.295 183 R C 0.620 176.885 176.300 -0.058 0.000 0.980 183 R CA -0.471 55.632 56.100 0.005 0.000 0.934 183 R CB 0.737 31.053 30.300 0.027 0.000 1.101 183 R HN 0.567 nan 8.270 nan 0.000 0.469 184 L N 2.162 123.349 121.223 -0.061 0.000 2.056 184 L HA 0.095 4.434 4.340 -0.001 0.000 0.207 184 L C 0.177 177.001 176.870 -0.077 0.000 1.078 184 L CA 1.924 56.707 54.840 -0.096 0.000 0.749 184 L CB 0.053 42.072 42.059 -0.066 0.000 0.901 184 L HN 0.441 nan 8.230 nan 0.000 0.433 185 L N -0.538 120.658 121.223 -0.045 0.000 2.371 185 L HA 0.325 4.665 4.340 -0.001 0.000 0.262 185 L C -0.795 176.063 176.870 -0.020 0.000 1.006 185 L CA -1.299 53.521 54.840 -0.033 0.000 0.818 185 L CB 1.590 43.634 42.059 -0.024 0.000 1.354 185 L HN -0.201 nan 8.230 nan 0.000 0.415 186 D N 2.454 122.843 120.400 -0.018 0.000 2.793 186 D HA 0.272 4.911 4.640 -0.001 0.000 0.230 186 D C -0.132 176.169 176.300 0.002 0.000 1.139 186 D CA 0.925 54.919 54.000 -0.009 0.000 0.838 186 D CB 0.490 41.285 40.800 -0.009 0.000 1.149 186 D HN 0.648 nan 8.370 nan 0.000 0.526 187 A N 2.018 124.846 122.820 0.015 0.000 2.602 187 A HA 0.620 4.939 4.320 -0.001 0.000 0.290 187 A C 0.219 177.831 177.584 0.046 0.000 1.114 187 A CA -0.785 51.266 52.037 0.023 0.000 0.683 187 A CB 1.065 20.077 19.000 0.019 0.000 1.281 187 A HN 0.342 nan 8.150 nan 0.000 0.416 191 R N 1.542 122.124 120.500 0.138 0.000 2.127 191 R HA -0.076 4.263 4.340 -0.001 0.000 0.238 191 R C 0.072 176.486 176.300 0.189 0.000 1.134 191 R CA 1.437 57.613 56.100 0.127 0.000 0.975 191 R CB 0.053 30.383 30.300 0.049 0.000 0.865 191 R HN 0.231 nan 8.270 nan 0.000 0.447 192 D N 1.015 121.631 120.400 0.360 0.000 2.347 192 D HA 0.083 4.722 4.640 -0.001 0.000 0.235 192 D C 0.983 177.268 176.300 -0.025 0.000 1.149 192 D CA -0.264 53.775 54.000 0.064 0.000 0.850 192 D CB 1.222 41.970 40.800 -0.087 0.000 1.061 192 D HN 0.173 nan 8.370 nan 0.000 0.487 193 L N 3.648 124.866 121.223 -0.008 0.000 2.353 193 L HA -0.085 4.254 4.340 -0.001 0.000 0.220 193 L C 2.374 179.213 176.870 -0.052 0.000 1.133 193 L CA 0.618 55.449 54.840 -0.015 0.000 0.798 193 L CB -0.061 41.996 42.059 -0.003 0.000 0.922 193 L HN 0.295 nan 8.230 nan 0.000 0.445 194 R N -0.127 120.322 120.500 -0.084 0.000 2.090 194 R HA 0.029 4.368 4.340 -0.001 0.000 0.219 194 R C 2.119 178.333 176.300 -0.143 0.000 1.100 194 R CA 0.422 56.469 56.100 -0.088 0.000 0.991 194 R CB -0.191 30.066 30.300 -0.072 0.000 0.893 194 R HN 0.299 nan 8.270 nan 0.000 0.443 195 R N 0.882 121.221 120.500 -0.267 0.000 2.328 195 R HA 0.034 4.373 4.340 -0.001 0.000 0.207 195 R C 1.898 177.996 176.300 -0.337 0.000 1.056 195 R CA 0.773 56.636 56.100 -0.394 0.000 1.016 195 R CB -0.098 29.749 30.300 -0.756 0.000 0.872 195 R HN 0.172 nan 8.270 nan 0.000 0.471 196 A N 1.130 123.828 122.820 -0.202 0.000 2.119 196 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 196 A C 0.639 178.207 177.584 -0.027 0.000 1.153 196 A CA 0.514 52.535 52.037 -0.027 0.000 0.692 196 A CB 0.080 19.098 19.000 0.030 0.000 0.799 196 A HN 0.017 nan 8.150 nan 0.000 0.458 197 R N 0.038 120.506 120.500 -0.054 0.000 2.441 197 R HA 0.459 4.798 4.340 -0.001 0.000 0.284 197 R C 0.269 176.540 176.300 -0.049 0.000 1.070 197 R CA 0.132 56.208 56.100 -0.041 0.000 1.047 197 R CB -0.144 30.133 30.300 -0.038 0.000 1.016 197 R HN 0.227 nan 8.270 nan 0.000 0.477 198 A N 2.324 125.117 122.820 -0.045 0.000 2.550 198 A HA 0.019 4.338 4.320 -0.001 0.000 0.273 198 A C 1.515 179.049 177.584 -0.084 0.000 1.017 198 A CA 0.884 52.884 52.037 -0.063 0.000 0.910 198 A CB -0.362 18.608 19.000 -0.050 0.000 0.891 198 A HN 0.867 nan 8.150 nan 0.000 0.507 199 A N 2.355 125.095 122.820 -0.133 0.000 1.972 199 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 199 A C 2.025 179.500 177.584 -0.181 0.000 1.169 199 A CA 1.815 53.751 52.037 -0.169 0.000 0.635 199 A CB -0.604 18.226 19.000 -0.282 0.000 0.810 199 A HN 1.173 nan 8.150 nan 0.000 0.446 200 C N -0.713 118.451 119.300 -0.228 0.000 2.613 200 C HA 0.481 4.940 4.460 -0.001 0.000 0.273 200 C C 1.697 176.671 174.990 -0.027 0.000 1.304 200 C CA 0.107 59.052 59.018 -0.121 0.000 1.702 200 C CB -1.725 25.928 27.740 -0.145 0.000 1.792 200 C HN 0.559 nan 8.230 nan 0.000 0.588 201 L N 0.047 121.250 121.223 -0.033 0.000 2.817 201 L HA 0.333 4.672 4.340 -0.001 0.000 0.248 201 L C 0.212 177.082 176.870 0.001 0.000 1.133 201 L CA 0.334 55.167 54.840 -0.011 0.000 0.935 201 L CB -0.283 41.764 42.059 -0.020 0.000 1.266 201 L HN 0.284 nan 8.230 nan 0.000 0.535 202 N N 0.008 118.710 118.700 0.003 0.000 2.455 202 N HA 0.493 5.233 4.740 -0.001 0.000 0.278 202 N C -1.037 174.488 175.510 0.025 0.000 1.291 202 N CA -0.547 52.508 53.050 0.009 0.000 0.780 202 N CB 2.944 41.428 38.487 -0.005 0.000 1.520 202 N HN -0.132 nan 8.380 nan 0.000 0.486 203 I N 1.543 122.126 120.570 0.021 0.000 2.304 203 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 203 I C -0.406 175.719 176.117 0.014 0.000 1.018 203 I CA -0.614 60.702 61.300 0.027 0.000 1.260 203 I CB 1.165 39.178 38.000 0.023 0.000 1.390 203 I HN 0.034 nan 8.210 nan 0.000 0.475 204 V N 8.995 128.918 119.914 0.014 0.000 2.293 204 V HA 0.297 4.416 4.120 -0.001 0.000 0.275 204 V C -2.247 173.840 176.094 -0.012 0.000 1.021 204 V CA -1.812 60.484 62.300 -0.007 0.000 0.815 204 V CB 1.046 32.858 31.823 -0.018 0.000 1.025 204 V HN 0.549 nan 8.190 nan 0.000 0.448 205 P HA 0.370 nan 4.420 nan 0.000 0.271 205 P C -0.204 177.077 177.300 -0.032 0.000 1.218 205 P CA 0.262 63.352 63.100 -0.016 0.000 0.780 205 P CB 0.845 32.537 31.700 -0.013 0.000 0.901 206 T N 0.837 115.372 114.554 -0.032 0.000 2.886 206 T HA 0.347 4.696 4.350 -0.001 0.000 0.330 206 T C -0.583 174.096 174.700 -0.035 0.000 1.488 206 T CA -0.437 61.636 62.100 -0.045 0.000 1.054 206 T CB 0.497 69.323 68.868 -0.069 0.000 1.348 206 T HN 0.137 nan 8.240 nan 0.000 0.489 207 S N 1.574 117.255 115.700 -0.032 0.000 2.589 207 S HA 0.603 5.072 4.470 -0.001 0.000 0.265 207 S C 0.004 174.586 174.600 -0.030 0.000 1.342 207 S CA -0.309 57.876 58.200 -0.024 0.000 1.005 207 S CB 1.131 64.320 63.200 -0.018 0.000 0.909 207 S HN 0.830 nan 8.310 nan 0.000 0.555 208 T N -0.560 113.980 114.554 -0.023 0.000 2.956 208 T HA 0.559 4.909 4.350 -0.001 0.000 0.312 208 T C 0.606 175.294 174.700 -0.019 0.000 1.151 208 T CA -0.277 61.809 62.100 -0.025 0.000 1.024 208 T CB 1.203 70.060 68.868 -0.018 0.000 1.140 208 T HN 0.585 nan 8.240 nan 0.000 0.473 209 G N 1.257 110.045 108.800 -0.020 0.000 3.126 209 G HA2 0.409 4.368 3.960 -0.001 0.000 0.224 209 G HA3 0.409 4.368 3.960 -0.001 0.000 0.224 209 G C 1.522 176.410 174.900 -0.021 0.000 1.142 209 G CA 0.644 45.733 45.100 -0.019 0.000 0.759 209 G HN 0.976 nan 8.290 nan 0.000 0.550 210 A N 1.423 124.231 122.820 -0.021 0.000 1.917 210 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 210 A C 2.751 180.309 177.584 -0.042 0.000 1.182 210 A CA 2.330 54.351 52.037 -0.028 0.000 0.633 210 A CB -0.663 18.324 19.000 -0.022 0.000 0.819 210 A HN 0.713 nan 8.150 nan 0.000 0.448 211 A N -0.398 122.400 122.820 -0.037 0.000 1.902 211 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 211 A C 2.129 179.688 177.584 -0.041 0.000 1.181 211 A CA 1.769 53.780 52.037 -0.044 0.000 0.623 211 A CB -0.383 18.598 19.000 -0.032 0.000 0.818 211 A HN 0.563 nan 8.150 nan 0.000 0.443 212 K N -0.378 120.003 120.400 -0.032 0.000 2.103 212 K HA 0.075 4.394 4.320 -0.001 0.000 0.204 212 K C 2.227 178.807 176.600 -0.033 0.000 1.052 212 K CA 0.868 57.137 56.287 -0.029 0.000 0.945 212 K CB -0.273 32.213 32.500 -0.023 0.000 0.722 212 K HN 0.407 nan 8.250 nan 0.000 0.443 213 A N 1.319 124.119 122.820 -0.033 0.000 2.024 213 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 213 A C 2.305 179.863 177.584 -0.043 0.000 1.164 213 A CA 1.185 53.202 52.037 -0.034 0.000 0.643 213 A CB -0.630 18.354 19.000 -0.026 0.000 0.806 213 A HN 0.061 nan 8.150 nan 0.000 0.451 214 V N -0.270 119.612 119.914 -0.052 0.000 2.392 214 V HA -0.283 3.836 4.120 -0.001 0.000 0.249 214 V C 2.966 179.029 176.094 -0.052 0.000 1.059 214 V CA 1.877 64.139 62.300 -0.064 0.000 1.051 214 V CB -1.050 30.720 31.823 -0.088 0.000 0.658 214 V HN 0.624 nan 8.190 nan 0.000 0.455 215 A N -0.683 122.110 122.820 -0.044 0.000 2.067 215 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 215 A C 2.177 179.738 177.584 -0.037 0.000 1.158 215 A CA 1.239 53.254 52.037 -0.036 0.000 0.661 215 A CB -0.409 18.573 19.000 -0.030 0.000 0.801 215 A HN 0.525 nan 8.150 nan 0.000 0.452 216 L N -0.310 120.887 121.223 -0.044 0.000 2.093 216 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 216 L C 2.418 179.252 176.870 -0.060 0.000 1.085 216 L CA 1.656 56.462 54.840 -0.057 0.000 0.755 216 L CB -0.313 41.705 42.059 -0.068 0.000 0.904 216 L HN 0.469 nan 8.230 nan 0.000 0.435 217 V N -4.117 115.769 119.914 -0.048 0.000 3.590 217 V HA 0.162 4.282 4.120 -0.001 0.000 0.265 217 V C 0.866 176.952 176.094 -0.014 0.000 1.239 217 V CA 0.120 62.403 62.300 -0.029 0.000 1.117 217 V CB 0.203 32.017 31.823 -0.014 0.000 0.818 217 V HN 0.203 nan 8.190 nan 0.000 0.451 218 L N 0.877 122.086 121.223 -0.023 0.000 2.480 218 L HA 0.425 4.765 4.340 -0.001 0.000 0.253 218 L C -1.957 174.902 176.870 -0.020 0.000 1.324 218 L CA -1.331 53.498 54.840 -0.018 0.000 0.916 218 L CB 1.887 43.930 42.059 -0.027 0.000 1.160 218 L HN 0.023 nan 8.230 nan 0.000 0.503 219 P HA -0.206 nan 4.420 nan 0.000 0.218 219 P C 1.226 178.518 177.300 -0.013 0.000 1.150 219 P CA 1.300 64.391 63.100 -0.015 0.000 0.841 219 P CB 0.240 31.933 31.700 -0.011 0.000 0.784 220 N N -1.222 117.472 118.700 -0.010 0.000 2.443 220 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 220 N C 1.110 176.615 175.510 -0.009 0.000 1.037 220 N CA 0.725 53.771 53.050 -0.007 0.000 0.896 220 N CB -0.510 37.974 38.487 -0.004 0.000 0.959 220 N HN -0.015 nan 8.380 nan 0.000 0.442 221 L N 0.411 121.625 121.223 -0.015 0.000 2.611 221 L HA 0.154 4.493 4.340 -0.001 0.000 0.229 221 L C 0.540 177.399 176.870 -0.018 0.000 1.137 221 L CA 0.213 55.042 54.840 -0.018 0.000 0.901 221 L CB -1.118 40.923 42.059 -0.029 0.000 1.098 221 L HN 0.190 nan 8.230 nan 0.000 0.456 222 K N 0.592 120.982 120.400 -0.016 0.000 2.472 222 K HA 0.133 4.452 4.320 -0.001 0.000 0.280 222 K C 1.251 177.843 176.600 -0.013 0.000 1.028 222 K CA 0.951 57.228 56.287 -0.016 0.000 1.045 222 K CB 0.278 32.769 32.500 -0.014 0.000 0.902 222 K HN 0.322 nan 8.250 nan 0.000 0.478 223 G N 3.650 112.441 108.800 -0.014 0.000 2.175 223 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.265 223 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.265 223 G C 0.618 175.512 174.900 -0.009 0.000 0.979 223 G CA 0.889 45.982 45.100 -0.011 0.000 0.663 223 G HN 0.760 nan 8.290 nan 0.000 0.533 224 K N -1.408 118.985 120.400 -0.011 0.000 2.352 224 K HA 0.414 4.733 4.320 -0.001 0.000 0.194 224 K C 0.337 176.931 176.600 -0.011 0.000 1.038 224 K CA 0.259 56.541 56.287 -0.008 0.000 1.023 224 K CB 0.406 32.902 32.500 -0.006 0.000 0.840 224 K HN 0.286 nan 8.250 nan 0.000 0.519 225 L N 0.014 121.227 121.223 -0.017 0.000 2.327 225 L HA 0.452 4.791 4.340 -0.001 0.000 0.258 225 L C -0.578 176.280 176.870 -0.019 0.000 1.024 225 L CA -0.678 54.150 54.840 -0.019 0.000 0.825 225 L CB 1.768 43.808 42.059 -0.032 0.000 1.386 225 L HN -0.077 nan 8.230 nan 0.000 0.417 226 N N -1.033 117.657 118.700 -0.016 0.000 3.227 226 N HA 0.774 5.513 4.740 -0.001 0.000 0.241 226 N C -1.072 174.432 175.510 -0.011 0.000 1.480 226 N CA 0.268 53.310 53.050 -0.014 0.000 0.886 226 N CB 2.408 40.889 38.487 -0.011 0.000 1.406 226 N HN 0.791 nan 8.380 nan 0.000 0.514 227 G N -0.396 108.399 108.800 -0.009 0.000 2.427 227 G HA2 0.554 4.513 3.960 -0.001 0.000 0.306 227 G HA3 0.554 4.513 3.960 -0.001 0.000 0.306 227 G C -1.563 173.335 174.900 -0.003 0.000 1.280 227 G CA -0.212 44.886 45.100 -0.004 0.000 0.837 227 G HN 0.753 nan 8.290 nan 0.000 0.482 228 I N -3.372 117.199 120.570 0.002 0.000 3.279 228 I HA 0.933 5.102 4.170 -0.001 0.000 0.315 228 I C -0.450 175.672 176.117 0.009 0.000 1.225 228 I CA -1.573 59.727 61.300 0.000 0.000 0.947 228 I CB 1.915 39.914 38.000 -0.001 0.000 1.293 228 I HN 1.181 nan 8.210 nan 0.000 0.468 229 A N 2.534 125.355 122.820 0.003 0.000 2.374 229 A HA 0.875 5.194 4.320 -0.001 0.000 0.317 229 A C -1.166 176.426 177.584 0.014 0.000 1.094 229 A CA -0.636 51.410 52.037 0.014 0.000 0.765 229 A CB 1.627 20.614 19.000 -0.021 0.000 1.268 229 A HN 0.694 nan 8.150 nan 0.000 0.438 230 L N 3.265 124.510 121.223 0.038 0.000 2.353 230 L HA 0.397 4.736 4.340 -0.001 0.000 0.270 230 L C -0.240 176.667 176.870 0.062 0.000 1.003 230 L CA -0.800 54.062 54.840 0.035 0.000 0.862 230 L CB 1.203 43.281 42.059 0.031 0.000 1.221 230 L HN 0.655 nan 8.230 nan 0.000 0.430 231 R N 2.713 123.244 120.500 0.052 0.000 2.389 231 R HA 0.485 4.824 4.340 -0.001 0.000 0.295 231 R C -0.277 176.083 176.300 0.099 0.000 1.075 231 R CA -0.223 55.930 56.100 0.090 0.000 1.005 231 R CB 1.579 31.918 30.300 0.064 0.000 0.987 231 R HN 0.454 nan 8.270 nan 0.000 0.452 232 V N 0.408 120.398 119.914 0.127 0.000 3.074 232 V HA 0.535 4.654 4.120 -0.001 0.000 0.314 232 V C -2.389 173.826 176.094 0.202 0.000 1.117 232 V CA -2.670 59.703 62.300 0.123 0.000 1.014 232 V CB 2.343 34.216 31.823 0.082 0.000 1.057 232 V HN 0.438 nan 8.190 nan 0.000 0.438 233 P HA 0.162 nan 4.420 nan 0.000 0.262 233 P C -0.152 177.286 177.300 0.231 0.000 1.647 233 P CA 0.589 63.872 63.100 0.304 0.000 0.865 233 P CB -0.924 30.880 31.700 0.174 0.000 1.834 234 T N -3.572 110.999 114.554 0.029 0.000 2.863 234 T HA 0.415 4.764 4.350 -0.001 0.000 0.285 234 T C -2.171 172.145 174.700 -0.640 0.000 1.009 234 T CA -2.486 59.520 62.100 -0.155 0.000 0.989 234 T CB 2.426 71.237 68.868 -0.094 0.000 1.004 234 T HN -0.165 nan 8.240 nan 0.000 0.455 235 P HA 0.091 nan 4.420 nan 0.000 0.227 235 P C 0.007 177.053 177.300 -0.424 0.000 1.161 235 P CA 0.596 63.262 63.100 -0.724 0.000 0.788 235 P CB 0.131 31.682 31.700 -0.248 0.000 0.822 236 N N -1.705 116.824 118.700 -0.284 0.000 2.935 236 N HA 0.341 5.080 4.740 -0.001 0.000 0.248 236 N C -1.929 173.478 175.510 -0.172 0.000 1.276 236 N CA -0.373 52.559 53.050 -0.197 0.000 0.906 236 N CB 1.226 39.645 38.487 -0.114 0.000 1.564 236 N HN -0.279 nan 8.380 nan 0.000 0.500 237 V N 0.271 120.066 119.914 -0.199 0.000 3.313 237 V HA -0.050 4.069 4.120 -0.001 0.000 0.477 237 V C -0.736 175.179 176.094 -0.299 0.000 0.682 237 V CA 0.198 62.388 62.300 -0.183 0.000 2.019 237 V CB -1.251 30.552 31.823 -0.034 0.000 2.473 237 V HN 0.837 nan 8.190 nan 0.000 0.500 238 S N 1.973 117.354 115.700 -0.531 0.000 2.732 238 S HA 0.943 5.412 4.470 -0.001 0.000 0.293 238 S C -0.670 173.688 174.600 -0.404 0.000 1.159 238 S CA -0.267 57.556 58.200 -0.629 0.000 0.847 238 S CB 2.531 64.975 63.200 -1.261 0.000 1.169 238 S HN 1.769 nan 8.310 nan 0.000 0.501 239 V N 1.212 120.995 119.914 -0.219 0.000 2.851 239 V HA 0.643 4.763 4.120 -0.001 0.000 0.307 239 V C -1.527 174.563 176.094 -0.007 0.000 1.129 239 V CA -0.430 61.745 62.300 -0.209 0.000 0.932 239 V CB 1.901 33.234 31.823 -0.815 0.000 1.024 239 V HN 0.692 nan 8.190 nan 0.000 0.426 240 V N 4.772 124.705 119.914 0.031 0.000 2.472 240 V HA 0.541 4.660 4.120 -0.001 0.000 0.290 240 V C -0.621 175.442 176.094 -0.052 0.000 1.037 240 V CA -0.333 61.994 62.300 0.045 0.000 0.908 240 V CB 1.897 33.774 31.823 0.089 0.000 0.985 240 V HN 0.951 nan 8.190 nan 0.000 0.454 241 D N 4.200 124.590 120.400 -0.017 0.000 2.461 241 D HA 0.373 5.012 4.640 -0.001 0.000 0.240 241 D C -1.003 175.316 176.300 0.032 0.000 1.094 241 D CA -0.325 53.658 54.000 -0.028 0.000 0.868 241 D CB 1.390 42.164 40.800 -0.043 0.000 1.062 241 D HN 0.336 nan 8.370 nan 0.000 0.530 242 L N 4.155 125.428 121.223 0.084 0.000 2.307 242 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 242 L C -1.408 175.515 176.870 0.088 0.000 1.023 242 L CA -0.550 54.359 54.840 0.115 0.000 0.810 242 L CB 1.770 43.975 42.059 0.244 0.000 1.231 242 L HN 0.161 nan 8.230 nan 0.000 0.423 243 V N 6.077 126.025 119.914 0.056 0.000 2.443 243 V HA 0.608 4.727 4.120 -0.001 0.000 0.293 243 V C -0.576 175.540 176.094 0.036 0.000 1.021 243 V CA -0.486 61.838 62.300 0.040 0.000 0.848 243 V CB 1.706 33.541 31.823 0.020 0.000 0.998 243 V HN 0.669 nan 8.190 nan 0.000 0.424 244 V N 2.288 122.226 119.914 0.040 0.000 2.823 244 V HA 0.690 4.809 4.120 -0.001 0.000 0.312 244 V C -0.595 175.510 176.094 0.017 0.000 1.072 244 V CA -0.852 61.467 62.300 0.032 0.000 0.937 244 V CB 1.851 33.704 31.823 0.051 0.000 1.013 244 V HN 0.871 nan 8.190 nan 0.000 0.430 245 Q N 2.300 122.109 119.800 0.015 0.000 2.278 245 Q HA 0.699 5.038 4.340 -0.001 0.000 0.257 245 Q C -0.636 175.374 176.000 0.017 0.000 0.928 245 Q CA -0.612 55.196 55.803 0.008 0.000 0.932 245 Q CB 1.903 30.646 28.738 0.008 0.000 1.221 245 Q HN 1.175 nan 8.270 nan 0.000 0.434 246 V N 0.608 120.528 119.914 0.011 0.000 2.994 246 V HA 0.472 4.591 4.120 -0.001 0.000 0.318 246 V C 0.625 176.746 176.094 0.045 0.000 1.085 246 V CA -0.233 62.091 62.300 0.040 0.000 0.998 246 V CB 1.412 33.262 31.823 0.044 0.000 1.063 246 V HN 0.901 nan 8.190 nan 0.000 0.447 247 S N 0.567 116.309 115.700 0.070 0.000 2.377 247 S HA 0.020 4.489 4.470 -0.001 0.000 0.223 247 S C 1.074 175.718 174.600 0.073 0.000 1.030 247 S CA 0.946 59.182 58.200 0.060 0.000 0.970 247 S CB -0.331 62.902 63.200 0.056 0.000 0.830 247 S HN 0.807 nan 8.310 nan 0.000 0.473 248 K N 2.004 122.477 120.400 0.122 0.000 2.248 248 K HA 0.222 4.541 4.320 -0.001 0.000 0.281 248 K C -0.714 175.950 176.600 0.107 0.000 1.054 248 K CA -0.448 55.923 56.287 0.141 0.000 0.903 248 K CB 0.592 33.226 32.500 0.224 0.000 1.077 248 K HN 0.139 nan 8.250 nan 0.000 0.474 249 K N 1.902 122.344 120.400 0.071 0.000 2.469 249 K HA -0.002 4.317 4.320 -0.001 0.000 0.274 249 K C 0.232 176.857 176.600 0.042 0.000 0.983 249 K CA 0.543 56.854 56.287 0.040 0.000 0.974 249 K CB 0.978 33.511 32.500 0.056 0.000 0.913 249 K HN 0.622 nan 8.250 nan 0.000 0.493 250 T N 1.015 115.556 114.554 -0.021 0.000 2.637 250 T HA 0.651 5.001 4.350 -0.001 0.000 0.303 250 T C -1.989 172.750 174.700 0.065 0.000 1.288 250 T CA -0.833 61.220 62.100 -0.077 0.000 1.040 250 T CB 0.553 69.088 68.868 -0.555 0.000 1.644 250 T HN 0.452 nan 8.240 nan 0.000 0.480 251 F N -0.888 118.976 119.950 -0.144 0.000 2.645 251 F HA 0.861 5.387 4.527 -0.001 0.000 0.310 251 F C 0.992 176.728 175.800 -0.105 0.000 1.102 251 F CA -0.704 57.236 58.000 -0.100 0.000 0.952 251 F CB 0.368 39.339 39.000 -0.049 0.000 1.326 251 F HN 0.649 nan 8.300 nan 0.000 0.456 252 A N 0.404 123.265 122.820 0.068 0.000 1.884 252 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 252 A C 1.882 179.443 177.584 -0.038 0.000 1.197 252 A CA 2.301 54.336 52.037 -0.004 0.000 0.637 252 A CB -0.824 18.209 19.000 0.055 0.000 0.827 252 A HN 0.809 nan 8.150 nan 0.000 0.450 253 E N -0.672 119.575 120.200 0.079 0.000 2.204 253 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 253 E C 1.885 178.403 176.600 -0.136 0.000 0.990 253 E CA 1.222 57.652 56.400 0.051 0.000 0.821 253 E CB -0.330 29.489 29.700 0.199 0.000 0.750 253 E HN 0.886 nan 8.360 nan 0.000 0.477 254 E N 0.522 120.394 120.200 -0.547 0.000 2.107 254 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 254 E C 2.031 178.456 176.600 -0.292 0.000 0.982 254 E CA 0.752 56.787 56.400 -0.608 0.000 0.809 254 E CB 0.257 29.197 29.700 -1.267 0.000 0.756 254 E HN -0.012 nan 8.360 nan 0.000 0.459 255 V N 1.565 121.273 119.914 -0.343 0.000 2.295 255 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 255 V C 1.909 177.797 176.094 -0.345 0.000 1.049 255 V CA 2.231 64.333 62.300 -0.330 0.000 1.024 255 V CB -0.768 30.828 31.823 -0.377 0.000 0.648 255 V HN 0.355 nan 8.190 nan 0.000 0.447 256 N N 0.188 118.814 118.700 -0.124 0.000 2.104 256 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 256 N C 1.908 177.438 175.510 0.035 0.000 1.024 256 N CA 1.266 54.349 53.050 0.054 0.000 0.853 256 N CB -0.292 38.242 38.487 0.078 0.000 1.008 256 N HN 0.502 nan 8.380 nan 0.000 0.424 257 A N 1.092 123.895 122.820 -0.028 0.000 1.933 257 A HA 0.000 4.319 4.320 -0.001 0.000 0.218 257 A C 2.321 179.890 177.584 -0.025 0.000 1.175 257 A CA 1.587 53.619 52.037 -0.007 0.000 0.628 257 A CB -0.775 18.212 19.000 -0.020 0.000 0.814 257 A HN 0.354 nan 8.150 nan 0.000 0.444 258 A N -0.875 121.882 122.820 -0.106 0.000 1.908 258 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 258 A C 1.888 179.445 177.584 -0.044 0.000 1.181 258 A CA 1.638 53.592 52.037 -0.137 0.000 0.627 258 A CB -0.743 18.117 19.000 -0.234 0.000 0.818 258 A HN 0.440 nan 8.150 nan 0.000 0.445 259 F N 0.074 120.058 119.950 0.057 0.000 2.171 259 F HA -0.088 4.438 4.527 -0.001 0.000 0.300 259 F C 2.538 178.362 175.800 0.038 0.000 1.090 259 F CA 1.196 59.226 58.000 0.051 0.000 1.293 259 F CB -0.615 38.403 39.000 0.029 0.000 1.013 259 F HN 0.160 nan 8.300 nan 0.000 0.486 260 R N 0.337 120.961 120.500 0.206 0.000 2.081 260 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 260 R C 2.025 178.381 176.300 0.093 0.000 1.131 260 R CA 1.524 57.702 56.100 0.129 0.000 0.960 260 R CB -0.594 29.763 30.300 0.094 0.000 0.856 260 R HN 0.398 nan 8.270 nan 0.000 0.436 261 E N 0.408 120.650 120.200 0.070 0.000 2.058 261 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 261 E C 2.106 178.740 176.600 0.056 0.000 0.997 261 E CA 1.576 58.003 56.400 0.045 0.000 0.801 261 E CB -0.054 29.654 29.700 0.014 0.000 0.746 261 E HN 0.189 nan 8.360 nan 0.000 0.450 262 S N 0.707 116.456 115.700 0.082 0.000 2.368 262 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 262 S C 2.138 176.792 174.600 0.089 0.000 1.029 262 S CA 0.861 59.114 58.200 0.089 0.000 0.988 262 S CB -0.159 63.119 63.200 0.131 0.000 0.838 262 S HN 0.383 nan 8.310 nan 0.000 0.462 263 A N 1.841 124.725 122.820 0.107 0.000 1.972 263 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 263 A C 1.565 179.189 177.584 0.067 0.000 1.169 263 A CA 1.581 53.672 52.037 0.089 0.000 0.635 263 A CB -0.408 18.651 19.000 0.097 0.000 0.810 263 A HN 0.354 nan 8.150 nan 0.000 0.446 264 D N -1.158 119.279 120.400 0.061 0.000 2.349 264 D HA 0.055 4.695 4.640 -0.001 0.000 0.215 264 D C 0.769 177.091 176.300 0.038 0.000 1.016 264 D CA 0.575 54.602 54.000 0.046 0.000 0.870 264 D CB 0.053 40.878 40.800 0.042 0.000 0.917 264 D HN 0.601 nan 8.370 nan 0.000 0.524 265 N N -0.162 118.562 118.700 0.040 0.000 2.683 265 N HA -0.053 4.687 4.740 -0.001 0.000 0.135 265 N C 1.354 176.883 175.510 0.032 0.000 1.546 265 N CA -0.342 52.727 53.050 0.032 0.000 1.140 265 N CB 0.170 38.673 38.487 0.026 0.000 1.077 265 N HN -0.144 nan 8.380 nan 0.000 0.390 266 E N 1.474 121.694 120.200 0.032 0.000 2.265 266 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 266 E C 0.750 177.373 176.600 0.038 0.000 0.996 266 E CA 1.214 57.633 56.400 0.031 0.000 0.832 266 E CB -0.089 29.628 29.700 0.028 0.000 0.756 266 E HN 0.451 nan 8.360 nan 0.000 0.491 267 L N 0.809 122.061 121.223 0.049 0.000 2.965 267 L HA 0.259 4.598 4.340 -0.001 0.000 0.254 267 L C 0.760 177.661 176.870 0.052 0.000 1.220 267 L CA -0.460 54.413 54.840 0.054 0.000 1.023 267 L CB 0.288 42.391 42.059 0.074 0.000 1.355 267 L HN -0.097 nan 8.230 nan 0.000 0.545 268 K N 0.836 121.263 120.400 0.045 0.000 2.447 268 K HA 0.204 4.523 4.320 -0.001 0.000 0.281 268 K C 1.203 177.826 176.600 0.039 0.000 1.031 268 K CA 1.123 57.435 56.287 0.043 0.000 1.019 268 K CB 0.409 32.930 32.500 0.035 0.000 0.918 268 K HN 0.267 nan 8.250 nan 0.000 0.476 269 G N 3.737 112.564 108.800 0.045 0.000 2.217 269 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 269 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 269 G C 0.509 175.436 174.900 0.044 0.000 0.990 269 G CA 0.211 45.336 45.100 0.042 0.000 0.627 269 G HN 0.552 nan 8.290 nan 0.000 0.522 270 I N -0.991 119.608 120.570 0.047 0.000 3.443 270 I HA 0.453 4.622 4.170 -0.001 0.000 0.277 270 I C 0.789 176.943 176.117 0.062 0.000 1.169 270 I CA 0.402 61.731 61.300 0.048 0.000 1.419 270 I CB -0.384 37.640 38.000 0.041 0.000 1.331 270 I HN 0.233 nan 8.210 nan 0.000 0.458 271 L N 0.115 121.376 121.223 0.063 0.000 2.346 271 L HA 0.614 4.953 4.340 -0.001 0.000 0.274 271 L C -0.299 176.607 176.870 0.060 0.000 1.007 271 L CA -0.014 54.861 54.840 0.059 0.000 0.818 271 L CB 1.836 43.935 42.059 0.066 0.000 1.284 271 L HN 0.019 nan 8.230 nan 0.000 0.424 272 S N 2.807 118.537 115.700 0.049 0.000 2.627 272 S HA 0.900 5.369 4.470 -0.001 0.000 0.283 272 S C -1.685 172.944 174.600 0.047 0.000 1.127 272 S CA -0.518 57.722 58.200 0.068 0.000 0.863 272 S CB 1.733 64.993 63.200 0.099 0.000 1.121 272 S HN 0.461 nan 8.310 nan 0.000 0.479 273 V N 1.997 121.955 119.914 0.074 0.000 2.483 273 V HA 0.504 4.623 4.120 -0.001 0.000 0.297 273 V C -0.396 175.762 176.094 0.107 0.000 1.027 273 V CA -0.841 61.503 62.300 0.075 0.000 0.855 273 V CB 0.984 32.866 31.823 0.099 0.000 0.995 273 V HN 0.978 nan 8.190 nan 0.000 0.424 274 C N 4.294 123.677 119.300 0.139 0.000 2.303 274 C HA 0.528 4.987 4.460 -0.001 0.000 0.326 274 C C 0.905 175.981 174.990 0.144 0.000 1.285 274 C CA -0.396 58.724 59.018 0.168 0.000 1.675 274 C CB 0.414 28.335 27.740 0.301 0.000 2.289 274 C HN 0.933 nan 8.230 nan 0.000 0.512 275 D N 2.584 123.046 120.400 0.104 0.000 2.369 275 D HA 0.101 4.740 4.640 -0.001 0.000 0.211 275 D C 0.347 176.694 176.300 0.078 0.000 1.077 275 D CA 0.308 54.361 54.000 0.088 0.000 0.842 275 D CB 0.408 41.249 40.800 0.068 0.000 0.947 275 D HN 0.674 nan 8.370 nan 0.000 0.509 276 E N 1.857 122.103 120.200 0.076 0.000 2.277 276 E HA 0.205 4.554 4.350 -0.001 0.000 0.274 276 E C -2.119 174.524 176.600 0.071 0.000 1.022 276 E CA -1.903 54.525 56.400 0.045 0.000 0.853 276 E CB 1.216 30.913 29.700 -0.004 0.000 1.086 276 E HN -0.002 nan 8.360 nan 0.000 0.397 277 P HA 0.202 nan 4.420 nan 0.000 0.238 277 P C -0.366 176.959 177.300 0.041 0.000 1.794 277 P CA 0.129 63.271 63.100 0.070 0.000 1.088 277 P CB 0.039 31.769 31.700 0.050 0.000 1.923 278 L N 2.352 123.608 121.223 0.056 0.000 2.397 278 L HA 0.675 5.014 4.340 -0.001 0.000 0.266 278 L C 0.944 177.804 176.870 -0.017 0.000 1.040 278 L CA -1.285 53.519 54.840 -0.061 0.000 0.800 278 L CB 1.406 43.302 42.059 -0.272 0.000 1.324 278 L HN 0.062 nan 8.230 nan 0.000 0.469 279 V N -3.446 116.367 119.914 -0.169 0.000 3.126 279 V HA 0.391 4.510 4.120 -0.001 0.000 0.314 279 V C 0.867 176.713 176.094 -0.413 0.000 1.138 279 V CA -0.043 62.154 62.300 -0.171 0.000 1.034 279 V CB 1.350 33.138 31.823 -0.059 0.000 1.075 279 V HN 0.906 nan 8.190 nan 0.000 0.442 280 S N 1.059 116.519 115.700 -0.399 0.000 2.372 280 S HA -0.292 4.177 4.470 -0.001 0.000 0.227 280 S C 1.726 176.226 174.600 -0.168 0.000 1.044 280 S CA 2.231 60.239 58.200 -0.320 0.000 1.050 280 S CB -1.044 62.185 63.200 0.048 0.000 0.901 280 S HN 1.016 nan 8.310 nan 0.000 0.447 281 I N 2.896 123.375 120.570 -0.152 0.000 2.423 281 I HA -0.181 3.988 4.170 -0.001 0.000 0.254 281 I C 1.369 177.353 176.117 -0.222 0.000 1.151 281 I CA 1.582 62.793 61.300 -0.147 0.000 1.421 281 I CB -0.356 37.572 38.000 -0.121 0.000 1.079 281 I HN 0.213 nan 8.210 nan 0.000 0.431 282 D N -0.159 120.028 120.400 -0.355 0.000 2.310 282 D HA -0.139 4.500 4.640 -0.001 0.000 0.212 282 D C 1.544 177.431 176.300 -0.689 0.000 0.965 282 D CA 1.227 54.904 54.000 -0.538 0.000 0.879 282 D CB -0.136 40.237 40.800 -0.712 0.000 0.921 282 D HN 0.391 nan 8.370 nan 0.000 0.510 283 F N 0.570 120.338 119.950 -0.305 0.000 2.693 283 F HA 0.191 4.717 4.527 -0.001 0.000 0.303 283 F C 1.118 176.842 175.800 -0.126 0.000 1.097 283 F CA -0.410 57.461 58.000 -0.214 0.000 1.330 283 F CB 0.014 38.864 39.000 -0.250 0.000 1.067 283 F HN -0.420 nan 8.300 nan 0.000 0.565 284 R N -0.794 119.670 120.500 -0.060 0.000 2.537 284 R HA 0.143 4.482 4.340 -0.001 0.000 0.280 284 R C 0.654 176.872 176.300 -0.137 0.000 1.058 284 R CA 0.367 56.422 56.100 -0.076 0.000 1.057 284 R CB 0.245 30.473 30.300 -0.120 0.000 0.973 284 R HN 0.346 nan 8.270 nan 0.000 0.438 285 C N 1.861 121.055 119.300 -0.176 0.000 4.397 285 C HA -0.141 4.319 4.460 -0.001 0.000 0.291 285 C C 0.612 175.525 174.990 -0.127 0.000 1.408 285 C CA 0.975 59.709 59.018 -0.473 0.000 1.971 285 C CB -3.080 24.257 27.740 -0.671 0.000 1.258 285 C HN 0.946 nan 8.230 nan 0.000 0.795 286 T N -2.435 112.198 114.554 0.131 0.000 2.856 286 T HA 0.420 4.770 4.350 -0.001 0.000 0.292 286 T C 0.703 175.615 174.700 0.354 0.000 0.980 286 T CA -0.289 61.933 62.100 0.204 0.000 1.091 286 T CB 1.352 70.350 68.868 0.218 0.000 0.936 286 T HN 0.265 nan 8.240 nan 0.000 0.503 287 D N 1.068 121.649 120.400 0.301 0.000 2.277 287 D HA 0.002 4.641 4.640 -0.001 0.000 0.208 287 D C 1.460 177.853 176.300 0.155 0.000 0.962 287 D CA 0.504 54.657 54.000 0.254 0.000 0.865 287 D CB -0.270 40.644 40.800 0.190 0.000 0.939 287 D HN 0.650 nan 8.370 nan 0.000 0.510 288 V N -1.063 118.945 119.914 0.157 0.000 3.319 288 V HA 0.145 4.265 4.120 -0.001 0.000 0.303 288 V C 1.351 177.530 176.094 0.140 0.000 1.094 288 V CA -0.279 62.096 62.300 0.124 0.000 1.106 288 V CB 1.175 33.071 31.823 0.122 0.000 1.099 288 V HN -0.166 nan 8.190 nan 0.000 0.476 289 S N 0.254 116.020 115.700 0.109 0.000 2.470 289 S HA 0.177 4.646 4.470 -0.001 0.000 0.222 289 S C 0.814 175.486 174.600 0.119 0.000 1.024 289 S CA 0.840 59.108 58.200 0.115 0.000 0.931 289 S CB 0.091 63.330 63.200 0.065 0.000 0.791 289 S HN 1.050 nan 8.310 nan 0.000 0.513 290 S N 0.722 116.483 115.700 0.103 0.000 2.566 290 S HA 0.496 4.965 4.470 -0.001 0.000 0.273 290 S C -1.443 173.179 174.600 0.037 0.000 1.157 290 S CA -0.506 57.739 58.200 0.074 0.000 0.938 290 S CB 1.602 64.850 63.200 0.078 0.000 1.087 290 S HN 0.049 nan 8.310 nan 0.000 0.474 291 T N 5.595 120.156 114.554 0.012 0.000 2.833 291 T HA 0.421 4.770 4.350 -0.001 0.000 0.297 291 T C -0.159 174.476 174.700 -0.107 0.000 1.015 291 T CA -0.533 61.571 62.100 0.007 0.000 0.963 291 T CB 0.357 69.298 68.868 0.121 0.000 0.955 291 T HN 0.556 nan 8.240 nan 0.000 0.449 292 I N 2.971 123.420 120.570 -0.202 0.000 2.556 292 I HA 0.101 4.271 4.170 -0.001 0.000 0.284 292 I C 0.841 176.913 176.117 -0.074 0.000 1.114 292 I CA -0.113 61.002 61.300 -0.309 0.000 1.418 292 I CB 0.345 38.102 38.000 -0.404 0.000 1.394 292 I HN 0.640 nan 8.210 nan 0.000 0.552 293 D N 4.997 125.349 120.400 -0.080 0.000 2.500 293 D HA 0.056 4.695 4.640 -0.001 0.000 0.219 293 D C 1.387 177.714 176.300 0.045 0.000 1.137 293 D CA -0.039 54.013 54.000 0.087 0.000 0.946 293 D CB 0.859 41.733 40.800 0.125 0.000 1.022 293 D HN 0.639 nan 8.370 nan 0.000 0.518 294 S N 1.744 117.488 115.700 0.073 0.000 2.380 294 S HA -0.289 4.181 4.470 -0.001 0.000 0.229 294 S C 1.896 176.538 174.600 0.070 0.000 1.043 294 S CA 1.773 60.019 58.200 0.077 0.000 1.038 294 S CB -0.415 62.841 63.200 0.092 0.000 0.872 294 S HN 0.406 nan 8.310 nan 0.000 0.456 295 S N 1.352 117.098 115.700 0.076 0.000 2.515 295 S HA 0.199 4.668 4.470 -0.001 0.000 0.231 295 S C 1.597 176.228 174.600 0.052 0.000 0.987 295 S CA 0.594 58.834 58.200 0.067 0.000 0.936 295 S CB -0.661 62.584 63.200 0.074 0.000 0.766 295 S HN 0.593 nan 8.310 nan 0.000 0.528 296 L N 1.064 122.311 121.223 0.041 0.000 2.585 296 L HA 0.173 4.512 4.340 -0.001 0.000 0.226 296 L C 0.444 177.314 176.870 0.001 0.000 1.113 296 L CA -0.032 54.816 54.840 0.015 0.000 0.876 296 L CB -0.545 41.508 42.059 -0.010 0.000 1.072 296 L HN 0.192 nan 8.230 nan 0.000 0.468 297 T N 2.351 116.914 114.554 0.014 0.000 2.902 297 T HA 0.248 4.597 4.350 -0.001 0.000 0.301 297 T C 0.040 174.750 174.700 0.017 0.000 1.012 297 T CA 0.730 62.842 62.100 0.019 0.000 1.151 297 T CB 0.514 69.412 68.868 0.050 0.000 0.946 297 T HN 0.062 nan 8.240 nan 0.000 0.542 298 M N 2.561 122.165 119.600 0.007 0.000 2.550 298 M HA 0.562 5.041 4.480 -0.001 0.000 0.292 298 M C -1.305 174.990 176.300 -0.007 0.000 1.221 298 M CA -1.011 54.292 55.300 0.006 0.000 0.873 298 M CB 2.773 35.376 32.600 0.005 0.000 1.727 298 M HN 0.216 nan 8.290 nan 0.000 0.459 299 V N 2.509 122.421 119.914 -0.003 0.000 2.525 299 V HA 0.554 4.673 4.120 -0.001 0.000 0.299 299 V C -1.039 175.054 176.094 -0.002 0.000 1.034 299 V CA -0.567 61.723 62.300 -0.017 0.000 0.863 299 V CB 1.928 33.737 31.823 -0.023 0.000 0.999 299 V HN 0.863 nan 8.190 nan 0.000 0.423 300 M N 3.843 123.438 119.600 -0.008 0.000 2.364 300 M HA 0.750 5.229 4.480 -0.001 0.000 0.334 300 M C 0.777 177.075 176.300 -0.003 0.000 1.107 300 M CA 0.505 55.804 55.300 -0.002 0.000 0.988 300 M CB 1.191 33.791 32.600 -0.002 0.000 1.673 300 M HN 1.040 nan 8.290 nan 0.000 0.441 301 G N 3.364 112.165 108.800 0.001 0.000 2.321 301 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.287 301 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.287 301 G C 0.315 175.216 174.900 0.002 0.000 1.018 301 G CA 0.640 45.740 45.100 0.001 0.000 0.855 301 G HN 1.020 nan 8.290 nan 0.000 0.507 302 D N -1.363 119.039 120.400 0.004 0.000 2.614 302 D HA -0.252 4.388 4.640 -0.001 0.000 0.182 302 D C 0.883 177.172 176.300 -0.018 0.000 1.067 302 D CA 2.155 56.159 54.000 0.008 0.000 1.053 302 D CB -1.114 39.698 40.800 0.019 0.000 1.117 302 D HN 0.856 nan 8.370 nan 0.000 0.438 303 D N -0.395 119.991 120.400 -0.024 0.000 2.538 303 D HA 0.154 4.793 4.640 -0.001 0.000 0.241 303 D C 0.472 176.749 176.300 -0.039 0.000 1.297 303 D CA -0.242 53.735 54.000 -0.038 0.000 0.804 303 D CB -0.322 40.471 40.800 -0.012 0.000 1.122 303 D HN 0.230 nan 8.370 nan 0.000 0.519 304 M N 2.122 121.702 119.600 -0.032 0.000 2.055 304 M HA 0.400 4.879 4.480 -0.001 0.000 0.346 304 M C -1.587 174.694 176.300 -0.032 0.000 1.074 304 M CA -0.618 54.669 55.300 -0.022 0.000 1.009 304 M CB 1.193 33.787 32.600 -0.010 0.000 1.423 304 M HN -0.262 nan 8.290 nan 0.000 0.410 305 V N 5.193 125.084 119.914 -0.038 0.000 2.407 305 V HA 0.416 4.535 4.120 -0.001 0.000 0.278 305 V C -0.195 175.906 176.094 0.012 0.000 1.037 305 V CA -0.605 61.671 62.300 -0.040 0.000 0.900 305 V CB 1.474 33.248 31.823 -0.082 0.000 0.983 305 V HN 0.730 nan 8.190 nan 0.000 0.459 306 K N 3.959 124.366 120.400 0.012 0.000 2.358 306 K HA 0.736 5.055 4.320 -0.001 0.000 0.260 306 K C -1.666 174.948 176.600 0.023 0.000 0.956 306 K CA -0.434 55.867 56.287 0.022 0.000 0.834 306 K CB 1.869 34.371 32.500 0.003 0.000 1.102 306 K HN 0.513 nan 8.250 nan 0.000 0.431 307 V N 5.503 125.435 119.914 0.030 0.000 2.656 307 V HA 0.462 4.582 4.120 -0.001 0.000 0.307 307 V C -0.594 175.400 176.094 -0.167 0.000 1.051 307 V CA -1.000 61.265 62.300 -0.059 0.000 0.893 307 V CB 1.837 33.627 31.823 -0.054 0.000 0.999 307 V HN 0.680 nan 8.190 nan 0.000 0.426 308 I N 3.813 124.225 120.570 -0.263 0.000 2.362 308 I HA 0.759 4.928 4.170 -0.001 0.000 0.289 308 I C 0.216 176.031 176.117 -0.504 0.000 0.994 308 I CA -0.355 60.738 61.300 -0.344 0.000 1.158 308 I CB 1.410 39.222 38.000 -0.314 0.000 1.315 308 I HN 0.742 nan 8.210 nan 0.000 0.451 309 A N 6.532 129.037 122.820 -0.525 0.000 2.393 309 A HA 0.733 5.052 4.320 -0.001 0.000 0.306 309 A C -1.531 175.821 177.584 -0.387 0.000 1.050 309 A CA -0.530 51.210 52.037 -0.496 0.000 0.724 309 A CB 0.839 19.525 19.000 -0.524 0.000 1.248 309 A HN 0.636 nan 8.150 nan 0.000 0.424 310 W N 0.860 121.990 121.300 -0.283 0.000 2.359 310 W HA 0.611 5.270 4.660 -0.001 0.000 0.344 310 W C -0.348 176.182 176.519 0.017 0.000 1.170 310 W CA 0.404 57.566 57.345 -0.304 0.000 1.296 310 W CB 0.987 29.810 29.460 -1.062 0.000 1.197 310 W HN 0.701 nan 8.180 nan 0.000 0.618 311 Y N -0.708 119.658 120.300 0.110 0.000 2.474 311 Y HA 0.236 4.785 4.550 -0.001 0.000 0.326 311 Y C -1.265 174.704 175.900 0.114 0.000 1.160 311 Y CA -2.206 55.956 58.100 0.104 0.000 1.056 311 Y CB 0.514 39.021 38.460 0.079 0.000 1.330 311 Y HN 0.345 nan 8.280 nan 0.000 0.447 312 D N 4.017 124.549 120.400 0.219 0.000 2.393 312 D HA 0.056 4.695 4.640 -0.001 0.000 0.232 312 D C 0.674 177.071 176.300 0.162 0.000 1.192 312 D CA 0.081 54.161 54.000 0.132 0.000 0.882 312 D CB 0.558 41.496 40.800 0.229 0.000 1.038 312 D HN 0.836 nan 8.370 nan 0.000 0.499 313 N N 3.356 122.044 118.700 -0.019 0.000 2.272 313 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 313 N C 0.830 176.440 175.510 0.167 0.000 1.014 313 N CA 0.996 54.099 53.050 0.089 0.000 0.870 313 N CB 0.150 38.567 38.487 -0.117 0.000 0.975 313 N HN 0.555 nan 8.380 nan 0.000 0.433 314 E N -0.203 120.088 120.200 0.152 0.000 2.038 314 E HA -0.025 4.324 4.350 -0.001 0.000 0.190 314 E C 1.700 178.466 176.600 0.276 0.000 0.967 314 E CA 0.113 56.629 56.400 0.192 0.000 0.816 314 E CB -0.222 29.566 29.700 0.147 0.000 0.784 314 E HN 0.353 nan 8.360 nan 0.000 0.456 315 W N 1.656 123.007 121.300 0.084 0.000 2.407 315 W HA -0.053 4.606 4.660 -0.002 0.000 0.305 315 W C 2.022 178.602 176.519 0.101 0.000 1.196 315 W CA 1.810 59.198 57.345 0.071 0.000 1.311 315 W CB -0.328 29.150 29.460 0.030 0.000 1.135 315 W HN 0.105 nan 8.180 nan 0.000 0.514 316 G N -0.334 108.648 108.800 0.303 0.000 2.440 316 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.218 316 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.218 316 G C 1.328 176.295 174.900 0.110 0.000 1.154 316 G CA 1.233 46.450 45.100 0.194 0.000 0.767 316 G HN 0.415 nan 8.290 nan 0.000 0.552 317 Y N 1.914 122.264 120.300 0.083 0.000 2.181 317 Y HA -0.109 4.441 4.550 -0.001 0.000 0.288 317 Y C 3.088 178.990 175.900 0.003 0.000 1.146 317 Y CA 1.803 59.941 58.100 0.064 0.000 1.164 317 Y CB -0.183 38.341 38.460 0.106 0.000 0.982 317 Y HN 0.220 nan 8.280 nan 0.000 0.515 318 S N 0.132 115.847 115.700 0.026 0.000 2.382 318 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 318 S C 1.819 176.268 174.600 -0.252 0.000 1.027 318 S CA 1.231 59.379 58.200 -0.088 0.000 0.991 318 S CB -0.257 62.885 63.200 -0.096 0.000 0.823 318 S HN 0.531 nan 8.310 nan 0.000 0.469 319 Q N 0.725 120.305 119.800 -0.367 0.000 2.124 319 Q HA -0.001 4.338 4.340 -0.001 0.000 0.202 319 Q C 2.182 178.049 176.000 -0.220 0.000 0.977 319 Q CA 0.944 56.543 55.803 -0.340 0.000 0.850 319 Q CB -0.250 28.305 28.738 -0.305 0.000 0.901 319 Q HN 0.338 nan 8.270 nan 0.000 0.429 320 R N 0.012 120.373 120.500 -0.232 0.000 2.092 320 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 320 R C 2.334 178.490 176.300 -0.240 0.000 1.119 320 R CA 0.582 56.542 56.100 -0.233 0.000 0.970 320 R CB -1.078 29.050 30.300 -0.288 0.000 0.864 320 R HN 0.142 nan 8.270 nan 0.000 0.440 321 V N 0.561 120.309 119.914 -0.277 0.000 2.358 321 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 321 V C 2.530 178.654 176.094 0.050 0.000 1.047 321 V CA 1.386 63.604 62.300 -0.136 0.000 1.035 321 V CB -0.462 31.328 31.823 -0.055 0.000 0.658 321 V HN -0.003 nan 8.190 nan 0.000 0.452 322 V N 0.173 120.131 119.914 0.074 0.000 2.295 322 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 322 V C 2.320 178.392 176.094 -0.037 0.000 1.049 322 V CA 2.199 64.522 62.300 0.037 0.000 1.024 322 V CB -0.712 30.995 31.823 -0.193 0.000 0.648 322 V HN 0.536 nan 8.190 nan 0.000 0.447 323 D N -0.126 120.223 120.400 -0.085 0.000 2.104 323 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 323 D C 1.932 178.175 176.300 -0.096 0.000 0.994 323 D CA 1.260 55.208 54.000 -0.087 0.000 0.830 323 D CB -0.311 40.434 40.800 -0.090 0.000 0.959 323 D HN 0.343 nan 8.370 nan 0.000 0.452 324 L N 0.564 121.720 121.223 -0.111 0.000 2.141 324 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 324 L C 2.035 178.805 176.870 -0.167 0.000 1.094 324 L CA 1.432 56.175 54.840 -0.162 0.000 0.763 324 L CB -0.640 41.331 42.059 -0.147 0.000 0.908 324 L HN -0.039 nan 8.230 nan 0.000 0.437 325 A N -1.000 121.775 122.820 -0.075 0.000 1.930 325 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 325 A C 1.951 179.511 177.584 -0.039 0.000 1.175 325 A CA 1.651 53.667 52.037 -0.035 0.000 0.627 325 A CB -0.660 18.384 19.000 0.073 0.000 0.815 325 A HN 0.474 nan 8.150 nan 0.000 0.443 326 D N 0.069 120.441 120.400 -0.047 0.000 2.144 326 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 326 D C 1.785 178.057 176.300 -0.047 0.000 0.978 326 D CA 0.972 54.946 54.000 -0.044 0.000 0.833 326 D CB -0.287 40.483 40.800 -0.051 0.000 0.961 326 D HN 0.521 nan 8.370 nan 0.000 0.470 327 I N 0.204 120.715 120.570 -0.099 0.000 2.226 327 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 327 I C 2.329 178.392 176.117 -0.090 0.000 1.100 327 I CA 0.494 61.723 61.300 -0.119 0.000 1.374 327 I CB -0.068 37.792 38.000 -0.234 0.000 1.057 327 I HN -0.109 nan 8.210 nan 0.000 0.413 328 V N 1.053 120.874 119.914 -0.157 0.000 2.332 328 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 328 V C 2.688 178.977 176.094 0.326 0.000 1.055 328 V CA 2.085 64.421 62.300 0.059 0.000 1.038 328 V CB -0.968 30.899 31.823 0.073 0.000 0.651 328 V HN 0.508 nan 8.190 nan 0.000 0.450 329 A N 0.428 123.343 122.820 0.160 0.000 1.898 329 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 329 A C 2.026 179.702 177.584 0.155 0.000 1.181 329 A CA 1.828 53.939 52.037 0.123 0.000 0.620 329 A CB -0.597 18.399 19.000 -0.007 0.000 0.819 329 A HN 0.602 nan 8.150 nan 0.000 0.442 330 N N 0.067 118.831 118.700 0.106 0.000 2.309 330 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 330 N C 0.888 176.473 175.510 0.126 0.000 1.018 330 N CA 0.931 54.034 53.050 0.089 0.000 0.876 330 N CB -0.095 38.419 38.487 0.046 0.000 0.972 330 N HN 0.333 nan 8.380 nan 0.000 0.434 331 K N -0.448 120.070 120.400 0.197 0.000 2.387 331 K HA 0.052 4.371 4.320 -0.001 0.000 0.198 331 K C 0.130 176.812 176.600 0.136 0.000 1.022 331 K CA -0.358 56.040 56.287 0.185 0.000 1.128 331 K CB 0.127 32.807 32.500 0.299 0.000 0.853 331 K HN 0.250 nan 8.250 nan 0.000 0.523 332 W N 3.366 124.656 121.300 -0.018 0.000 2.251 332 W HA -0.041 4.618 4.660 -0.001 0.000 0.327 332 W C 0.737 177.058 176.519 -0.331 0.000 1.361 332 W CA 0.909 58.134 57.345 -0.201 0.000 1.234 332 W CB 0.639 30.065 29.460 -0.057 0.000 1.212 332 W HN 0.300 nan 8.180 nan 0.000 0.557 333 Q N 3.493 122.822 119.800 -0.786 0.000 2.046 333 Q HA 0.273 4.613 4.340 -0.001 0.000 0.226 333 Q C 0.665 176.461 176.000 -0.340 0.000 0.755 333 Q CA -0.260 55.316 55.803 -0.378 0.000 0.924 333 Q CB 0.021 28.576 28.738 -0.306 0.000 1.188 333 Q HN 0.282 nan 8.270 nan 0.000 0.450 334 A N 0.000 122.421 122.820 -0.664 0.000 2.254 334 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 334 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 334 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486