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 2ewj_1_A DATA FIRST_RESID 5 DATA SEQUENCE DLVDRLNTTF RQMEQELAIF AAHLEQHKLL VARVFSLPEV KKEDEHNPLN DATA SEQUENCE RIEVKQHLGN DAQSLALRHF RHLFIQQQSE NRSSKAAVRL PGVLCYQVDN DATA SEQUENCE LSQAALVSHI QHINKLKTTF EHIVTVESEL PTAARFEWVH RHLPGLITLN DATA SEQUENCE AYRTLTVLHD PATLRFGWAN KHIIKNLHRD EVLAQLEKSL KSPRSVAPWT DATA SEQUENCE REEWQRKLER EYQDIAALPQ NAKLKIKRPV KVQPIARVWY KGDQKQVQHA DATA SEQUENCE CPTPLIALIN RDNGAGVPDV GELLNYDADN VQHRYKPQAQ PLRLIIPRLH DATA SEQUENCE LYVAD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.337 176.300 0.062 0.000 2.045 5 D CA 0.000 54.029 54.000 0.048 0.000 0.868 5 D CB 0.000 40.827 40.800 0.045 0.000 0.688 6 L N 2.225 123.502 121.223 0.090 0.000 2.240 6 L HA 0.086 4.425 4.340 -0.002 0.000 0.211 6 L C 2.588 179.573 176.870 0.191 0.000 1.106 6 L CA 1.002 55.924 54.840 0.138 0.000 0.793 6 L CB -0.644 41.491 42.059 0.126 0.000 0.927 6 L HN 0.120 nan 8.230 nan 0.000 0.446 7 V N -0.010 119.980 119.914 0.126 0.000 2.392 7 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 7 V C 2.305 178.324 176.094 -0.125 0.000 1.059 7 V CA 1.866 64.061 62.300 -0.175 0.000 1.051 7 V CB -0.357 31.291 31.823 -0.292 0.000 0.658 7 V HN 0.379 nan 8.190 nan 0.000 0.455 8 D N -0.112 120.279 120.400 -0.016 0.000 2.084 8 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 8 D C 2.456 178.783 176.300 0.045 0.000 0.985 8 D CA 1.245 55.255 54.000 0.015 0.000 0.826 8 D CB -0.143 40.675 40.800 0.031 0.000 0.978 8 D HN 0.205 nan 8.370 nan 0.000 0.456 9 R N -0.185 120.354 120.500 0.065 0.000 2.091 9 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 9 R C 2.414 178.794 176.300 0.133 0.000 1.136 9 R CA 0.672 56.827 56.100 0.093 0.000 0.959 9 R CB -0.714 29.642 30.300 0.093 0.000 0.856 9 R HN 0.271 nan 8.270 nan 0.000 0.437 10 L N 1.575 122.864 121.223 0.109 0.000 1.989 10 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 10 L C 1.977 179.000 176.870 0.254 0.000 1.071 10 L CA 1.803 56.724 54.840 0.136 0.000 0.749 10 L CB -0.608 41.397 42.059 -0.089 0.000 0.890 10 L HN 0.105 nan 8.230 nan 0.000 0.431 11 N N -0.802 117.970 118.700 0.120 0.000 2.007 11 N HA -0.198 4.541 4.740 -0.002 0.000 0.197 11 N C 1.731 177.368 175.510 0.212 0.000 1.050 11 N CA 2.316 55.462 53.050 0.161 0.000 0.856 11 N CB -0.633 37.897 38.487 0.073 0.000 1.050 11 N HN 0.432 nan 8.380 nan 0.000 0.423 12 T N 0.722 115.361 114.554 0.141 0.000 2.635 12 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 12 T C 1.928 176.696 174.700 0.113 0.000 1.040 12 T CA 1.909 64.074 62.100 0.109 0.000 1.156 12 T CB -0.686 68.232 68.868 0.082 0.000 0.863 12 T HN 0.349 nan 8.240 nan 0.000 0.430 13 T N 1.749 116.401 114.554 0.163 0.000 2.652 13 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 13 T C 1.561 176.330 174.700 0.116 0.000 1.039 13 T CA 1.392 63.587 62.100 0.159 0.000 1.153 13 T CB -0.576 68.443 68.868 0.252 0.000 0.863 13 T HN 0.394 nan 8.240 nan 0.000 0.428 14 F N 2.149 122.155 119.950 0.093 0.000 2.102 14 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 14 F C 2.418 178.177 175.800 -0.067 0.000 1.105 14 F CA 1.264 59.184 58.000 -0.133 0.000 1.239 14 F CB -0.187 38.702 39.000 -0.186 0.000 0.991 14 F HN -0.136 nan 8.300 nan 0.000 0.474 15 R N 0.676 121.124 120.500 -0.087 0.000 2.081 15 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 15 R C 2.379 178.566 176.300 -0.188 0.000 1.131 15 R CA 1.709 57.728 56.100 -0.134 0.000 0.960 15 R CB -0.910 29.419 30.300 0.049 0.000 0.856 15 R HN 0.472 nan 8.270 nan 0.000 0.436 16 Q N -0.742 118.992 119.800 -0.110 0.000 2.050 16 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 16 Q C 2.049 177.959 176.000 -0.149 0.000 0.980 16 Q CA 1.740 57.499 55.803 -0.074 0.000 0.840 16 Q CB -0.180 28.553 28.738 -0.009 0.000 0.898 16 Q HN 0.317 nan 8.270 nan 0.000 0.424 17 M N 0.892 120.342 119.600 -0.250 0.000 2.065 17 M HA -0.251 4.228 4.480 -0.002 0.000 0.259 17 M C 2.085 178.199 176.300 -0.310 0.000 1.069 17 M CA 2.051 57.181 55.300 -0.284 0.000 1.110 17 M CB -0.479 31.923 32.600 -0.330 0.000 1.328 17 M HN 0.249 nan 8.290 nan 0.000 0.405 18 E N -0.485 119.422 120.200 -0.488 0.000 2.150 18 E HA -0.294 4.055 4.350 -0.002 0.000 0.193 18 E C 1.861 178.353 176.600 -0.180 0.000 0.985 18 E CA 1.488 57.676 56.400 -0.354 0.000 0.814 18 E CB -0.299 29.113 29.700 -0.479 0.000 0.752 18 E HN 0.614 nan 8.360 nan 0.000 0.466 19 Q N 0.959 120.663 119.800 -0.161 0.000 2.046 19 Q HA -0.172 4.167 4.340 -0.002 0.000 0.200 19 Q C 1.881 177.859 176.000 -0.036 0.000 0.975 19 Q CA 1.946 57.703 55.803 -0.076 0.000 0.836 19 Q CB 0.025 28.730 28.738 -0.055 0.000 0.896 19 Q HN 0.294 nan 8.270 nan 0.000 0.428 20 E N -0.327 119.856 120.200 -0.028 0.000 2.274 20 E HA -0.096 4.253 4.350 -0.002 0.000 0.194 20 E C 1.731 178.296 176.600 -0.059 0.000 0.996 20 E CA 0.305 56.723 56.400 0.030 0.000 0.840 20 E CB -0.003 29.748 29.700 0.085 0.000 0.772 20 E HN 0.299 nan 8.360 nan 0.000 0.491 21 L N 0.909 122.083 121.223 -0.081 0.000 2.056 21 L HA -0.057 4.282 4.340 -0.002 0.000 0.207 21 L C 2.354 179.229 176.870 0.008 0.000 1.078 21 L CA 1.505 56.315 54.840 -0.050 0.000 0.749 21 L CB -1.515 40.518 42.059 -0.043 0.000 0.901 21 L HN -0.003 nan 8.230 nan 0.000 0.433 22 A N -0.029 122.782 122.820 -0.015 0.000 1.865 22 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 22 A C 2.292 179.835 177.584 -0.070 0.000 1.191 22 A CA 2.038 54.059 52.037 -0.026 0.000 0.623 22 A CB -0.658 18.325 19.000 -0.028 0.000 0.826 22 A HN 0.403 nan 8.150 nan 0.000 0.444 23 I N -1.968 118.565 120.570 -0.062 0.000 2.202 23 I HA -0.195 3.974 4.170 -0.002 0.000 0.242 23 I C 2.387 178.346 176.117 -0.263 0.000 1.091 23 I CA 1.590 62.795 61.300 -0.158 0.000 1.368 23 I CB -0.514 37.469 38.000 -0.027 0.000 1.058 23 I HN 0.427 nan 8.210 nan 0.000 0.410 24 F N 2.298 122.116 119.950 -0.221 0.000 2.120 24 F HA -0.307 4.219 4.527 -0.002 0.000 0.300 24 F C 2.435 178.126 175.800 -0.181 0.000 1.095 24 F CA 1.530 59.364 58.000 -0.276 0.000 1.249 24 F CB -0.448 38.145 39.000 -0.678 0.000 0.995 24 F HN 0.017 nan 8.300 nan 0.000 0.480 25 A N 0.642 123.239 122.820 -0.372 0.000 1.873 25 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 25 A C 2.490 179.894 177.584 -0.299 0.000 1.186 25 A CA 1.900 53.718 52.037 -0.365 0.000 0.616 25 A CB -1.684 17.259 19.000 -0.095 0.000 0.823 25 A HN 0.581 nan 8.150 nan 0.000 0.442 26 A N -0.524 122.166 122.820 -0.218 0.000 1.940 26 A HA -0.295 4.024 4.320 -0.002 0.000 0.221 26 A C 1.942 179.474 177.584 -0.085 0.000 1.190 26 A CA 2.134 54.082 52.037 -0.149 0.000 0.647 26 A CB -1.094 17.810 19.000 -0.160 0.000 0.821 26 A HN 0.808 nan 8.150 nan 0.000 0.457 27 H N -1.496 117.477 119.070 -0.161 0.000 2.372 27 H HA 0.142 4.698 4.556 -0.001 0.000 0.301 27 H C 2.088 177.300 175.328 -0.193 0.000 1.065 27 H CA 0.709 56.685 56.048 -0.120 0.000 1.364 27 H CB -0.036 29.703 29.762 -0.038 0.000 1.406 27 H HN 0.343 nan 8.280 nan 0.000 0.521 28 L N 1.295 122.276 121.223 -0.404 0.000 2.012 28 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 28 L C 1.881 178.474 176.870 -0.462 0.000 1.073 28 L CA 1.383 55.814 54.840 -0.683 0.000 0.748 28 L CB -0.299 41.148 42.059 -1.020 0.000 0.891 28 L HN 0.491 nan 8.230 nan 0.000 0.431 29 E N -0.156 119.908 120.200 -0.226 0.000 2.441 29 E HA -0.170 4.179 4.350 -0.002 0.000 0.210 29 E C 0.852 177.478 176.600 0.043 0.000 1.306 29 E CA 0.229 56.615 56.400 -0.023 0.000 1.307 29 E CB 0.142 29.841 29.700 -0.002 0.000 1.297 29 E HN 0.586 nan 8.360 nan 0.000 0.440 30 Q N -0.458 119.378 119.800 0.060 0.000 1.988 30 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 30 Q C -0.644 175.360 176.000 0.007 0.000 0.760 30 Q CA -0.164 55.659 55.803 0.034 0.000 0.940 30 Q CB 0.734 29.471 28.738 -0.002 0.000 1.214 30 Q HN 0.381 nan 8.270 nan 0.000 0.432 31 H N 0.538 119.631 119.070 0.037 0.000 2.483 31 H HA 0.238 4.793 4.556 -0.002 0.000 0.338 31 H C -0.490 174.975 175.328 0.228 0.000 1.152 31 H CA -0.253 55.863 56.048 0.114 0.000 1.264 31 H CB 1.088 30.909 29.762 0.099 0.000 1.510 31 H HN -0.143 nan 8.280 nan 0.000 0.530 32 K N 2.025 122.583 120.400 0.263 0.000 2.472 32 K HA 0.019 4.338 4.320 -0.002 0.000 0.280 32 K C -0.692 175.994 176.600 0.143 0.000 1.028 32 K CA -0.331 56.053 56.287 0.162 0.000 1.045 32 K CB 0.182 32.740 32.500 0.097 0.000 0.902 32 K HN 0.284 nan 8.250 nan 0.000 0.478 33 L N 7.292 128.528 121.223 0.020 0.000 2.312 33 L HA 0.130 4.469 4.340 -0.002 0.000 0.287 33 L C 0.417 177.199 176.870 -0.147 0.000 1.091 33 L CA 0.361 55.071 54.840 -0.217 0.000 0.846 33 L CB 0.379 42.292 42.059 -0.243 0.000 1.219 33 L HN 0.819 nan 8.230 nan 0.000 0.439 34 L N 4.865 126.005 121.223 -0.139 0.000 2.072 34 L HA 0.070 4.409 4.340 -0.002 0.000 0.205 34 L C 0.071 176.895 176.870 -0.076 0.000 1.079 34 L CA 0.525 55.323 54.840 -0.070 0.000 0.752 34 L CB -0.272 41.766 42.059 -0.035 0.000 0.906 34 L HN 0.477 nan 8.230 nan 0.000 0.436 35 V N -2.638 117.209 119.914 -0.111 0.000 2.891 35 V HA 0.823 4.942 4.120 -0.002 0.000 0.304 35 V C -0.963 175.055 176.094 -0.127 0.000 1.171 35 V CA -0.928 61.320 62.300 -0.087 0.000 0.943 35 V CB 1.446 33.245 31.823 -0.039 0.000 1.037 35 V HN -0.018 nan 8.190 nan 0.000 0.427 36 A N 3.946 126.696 122.820 -0.118 0.000 2.550 36 A HA 0.809 5.128 4.320 -0.002 0.000 0.282 36 A C -0.658 176.827 177.584 -0.165 0.000 1.071 36 A CA -0.642 51.310 52.037 -0.141 0.000 0.838 36 A CB 1.301 20.198 19.000 -0.171 0.000 1.361 36 A HN 0.738 nan 8.150 nan 0.000 0.408 37 R N 1.738 122.109 120.500 -0.215 0.000 2.409 37 R HA 0.594 4.933 4.340 -0.002 0.000 0.313 37 R C -0.462 175.418 176.300 -0.699 0.000 0.953 37 R CA -0.468 55.364 56.100 -0.447 0.000 0.849 37 R CB 2.053 32.121 30.300 -0.387 0.000 1.171 37 R HN 0.774 nan 8.270 nan 0.000 0.458 38 V N -0.095 119.368 119.914 -0.752 0.000 3.113 38 V HA 0.781 4.900 4.120 -0.002 0.000 0.316 38 V C -0.934 174.600 176.094 -0.933 0.000 1.125 38 V CA -0.920 60.951 62.300 -0.716 0.000 1.026 38 V CB 2.026 33.644 31.823 -0.342 0.000 1.080 38 V HN 0.519 nan 8.190 nan 0.000 0.444 39 F N 1.403 121.260 119.950 -0.156 0.000 2.745 39 F HA 0.640 5.166 4.527 -0.002 0.000 0.343 39 F C 0.420 176.186 175.800 -0.057 0.000 1.196 39 F CA -0.320 57.608 58.000 -0.120 0.000 1.021 39 F CB 1.723 40.600 39.000 -0.205 0.000 1.297 39 F HN 0.794 nan 8.300 nan 0.000 0.486 40 S N 2.641 118.450 115.700 0.182 0.000 2.632 40 S HA 0.844 5.313 4.470 -0.002 0.000 0.271 40 S C -0.790 173.892 174.600 0.137 0.000 1.260 40 S CA -0.549 57.734 58.200 0.139 0.000 1.010 40 S CB 1.558 64.873 63.200 0.192 0.000 0.965 40 S HN 0.415 nan 8.310 nan 0.000 0.534 41 L N 1.553 122.842 121.223 0.109 0.000 2.333 41 L HA 0.601 4.940 4.340 -0.002 0.000 0.269 41 L C -2.317 174.599 176.870 0.077 0.000 1.010 41 L CA -2.064 52.846 54.840 0.116 0.000 0.818 41 L CB 0.683 42.820 42.059 0.129 0.000 1.306 41 L HN 0.553 nan 8.230 nan 0.000 0.430 42 P HA -0.021 nan 4.420 nan 0.000 0.261 42 P C -0.503 176.817 177.300 0.033 0.000 1.173 42 P CA -0.076 63.047 63.100 0.039 0.000 0.760 42 P CB 0.289 32.003 31.700 0.024 0.000 0.783 43 E N 2.155 122.374 120.200 0.031 0.000 2.534 43 E HA 0.012 4.361 4.350 -0.002 0.000 0.264 43 E C -0.965 175.643 176.600 0.013 0.000 0.981 43 E CA -0.074 56.341 56.400 0.024 0.000 0.948 43 E CB 0.352 30.069 29.700 0.029 0.000 0.934 43 E HN 0.087 nan 8.360 nan 0.000 0.459 44 V N 5.166 125.083 119.914 0.006 0.000 2.328 44 V HA 0.184 4.303 4.120 -0.002 0.000 0.278 44 V C -0.484 175.606 176.094 -0.006 0.000 1.021 44 V CA -0.741 61.555 62.300 -0.006 0.000 0.838 44 V CB 1.218 33.029 31.823 -0.021 0.000 0.999 44 V HN 0.656 nan 8.190 nan 0.000 0.447 45 K N 3.388 123.786 120.400 -0.003 0.000 2.295 45 K HA 0.286 4.605 4.320 -0.002 0.000 0.270 45 K C 0.930 177.525 176.600 -0.008 0.000 1.011 45 K CA -0.479 55.809 56.287 0.000 0.000 0.953 45 K CB 0.771 33.274 32.500 0.005 0.000 0.956 45 K HN 0.393 nan 8.250 nan 0.000 0.477 46 K N 2.274 122.673 120.400 -0.002 0.000 2.013 46 K HA -0.350 3.969 4.320 -0.002 0.000 0.225 46 K C 1.728 178.331 176.600 0.004 0.000 1.056 46 K CA 2.444 58.729 56.287 -0.002 0.000 0.971 46 K CB -0.223 32.282 32.500 0.008 0.000 0.731 46 K HN 0.872 nan 8.250 nan 0.000 0.450 47 E N -0.404 119.803 120.200 0.012 0.000 2.253 47 E HA -0.287 4.062 4.350 -0.002 0.000 0.202 47 E C 0.702 177.315 176.600 0.021 0.000 1.014 47 E CA 2.002 58.413 56.400 0.019 0.000 0.823 47 E CB -0.207 29.502 29.700 0.014 0.000 0.736 47 E HN 0.389 nan 8.360 nan 0.000 0.478 48 D N 0.162 120.564 120.400 0.004 0.000 2.366 48 D HA 0.002 4.641 4.640 -0.002 0.000 0.205 48 D C 1.291 177.570 176.300 -0.034 0.000 1.022 48 D CA 0.494 54.492 54.000 -0.003 0.000 0.868 48 D CB -0.109 40.686 40.800 -0.009 0.000 0.953 48 D HN 0.292 nan 8.370 nan 0.000 0.514 49 E N 0.239 120.392 120.200 -0.080 0.000 2.535 49 E HA -0.296 4.053 4.350 -0.002 0.000 0.249 49 E C 0.742 177.119 176.600 -0.373 0.000 1.106 49 E CA 1.756 58.013 56.400 -0.238 0.000 1.212 49 E CB -0.011 29.531 29.700 -0.265 0.000 1.058 49 E HN 0.442 nan 8.360 nan 0.000 0.469 50 H N -1.074 117.997 119.070 0.001 0.000 2.674 50 H HA 0.271 4.826 4.556 -0.002 0.000 0.274 50 H C -0.347 174.986 175.328 0.008 0.000 1.121 50 H CA -0.239 55.812 56.048 0.005 0.000 1.132 50 H CB -0.069 29.697 29.762 0.007 0.000 1.606 50 H HN 0.167 nan 8.280 nan 0.000 0.558 51 N N 2.453 121.191 118.700 0.063 0.000 2.530 51 N HA 0.137 4.876 4.740 -0.002 0.000 0.277 51 N C -2.472 173.055 175.510 0.028 0.000 1.168 51 N CA -1.491 51.585 53.050 0.045 0.000 0.979 51 N CB 0.993 39.495 38.487 0.025 0.000 1.141 51 N HN -0.038 nan 8.380 nan 0.000 0.459 52 P HA -0.013 nan 4.420 nan 0.000 0.267 52 P C -0.970 176.338 177.300 0.013 0.000 1.200 52 P CA -0.001 63.115 63.100 0.027 0.000 0.772 52 P CB 0.531 32.250 31.700 0.032 0.000 0.855 53 L N 4.142 125.375 121.223 0.016 0.000 2.313 53 L HA 0.245 4.584 4.340 -0.002 0.000 0.273 53 L C 1.007 177.922 176.870 0.074 0.000 1.028 53 L CA 0.256 55.104 54.840 0.013 0.000 0.871 53 L CB 0.010 42.043 42.059 -0.043 0.000 1.242 53 L HN 0.294 nan 8.230 nan 0.000 0.434 54 N N 2.130 120.843 118.700 0.022 0.000 2.415 54 N HA 0.023 4.762 4.740 -0.002 0.000 0.176 54 N C 0.505 175.944 175.510 -0.118 0.000 1.042 54 N CA 0.245 53.281 53.050 -0.024 0.000 0.902 54 N CB 0.602 39.061 38.487 -0.047 0.000 0.986 54 N HN 0.364 nan 8.380 nan 0.000 0.447 55 R N 0.445 120.906 120.500 -0.065 0.000 2.626 55 R HA 0.482 4.821 4.340 -0.002 0.000 0.274 55 R C -2.081 174.179 176.300 -0.068 0.000 1.031 55 R CA -0.346 55.683 56.100 -0.118 0.000 0.898 55 R CB 0.834 31.061 30.300 -0.120 0.000 1.222 55 R HN -0.136 nan 8.270 nan 0.000 0.455 56 I N 2.603 123.104 120.570 -0.114 0.000 2.468 56 I HA 0.336 4.505 4.170 -0.002 0.000 0.284 56 I C -0.200 175.895 176.117 -0.037 0.000 1.038 56 I CA -0.698 60.526 61.300 -0.127 0.000 1.083 56 I CB 2.145 39.955 38.000 -0.317 0.000 1.223 56 I HN 0.512 nan 8.210 nan 0.000 0.443 57 E N 5.552 125.754 120.200 0.005 0.000 2.217 57 E HA 0.236 4.585 4.350 -0.002 0.000 0.279 57 E C -0.436 176.217 176.600 0.089 0.000 1.068 57 E CA -0.301 56.124 56.400 0.041 0.000 0.882 57 E CB 1.523 31.237 29.700 0.023 0.000 1.039 57 E HN 0.496 nan 8.360 nan 0.000 0.418 58 V N 1.572 121.561 119.914 0.125 0.000 2.539 58 V HA 0.426 4.545 4.120 -0.002 0.000 0.292 58 V C -0.154 175.995 176.094 0.092 0.000 1.045 58 V CA -0.742 61.646 62.300 0.147 0.000 0.945 58 V CB 1.572 33.504 31.823 0.182 0.000 0.993 58 V HN 0.484 nan 8.190 nan 0.000 0.464 59 K N 3.435 123.873 120.400 0.064 0.000 2.235 59 K HA 0.357 4.676 4.320 -0.002 0.000 0.266 59 K C -0.382 176.111 176.600 -0.178 0.000 0.980 59 K CA -0.500 55.748 56.287 -0.065 0.000 0.849 59 K CB 1.491 33.939 32.500 -0.087 0.000 1.098 59 K HN 0.966 nan 8.250 nan 0.000 0.445 60 Q N 2.888 122.577 119.800 -0.186 0.000 2.299 60 Q HA 0.137 4.476 4.340 -0.002 0.000 0.246 60 Q C -1.020 174.609 176.000 -0.618 0.000 0.935 60 Q CA -0.258 55.399 55.803 -0.243 0.000 0.887 60 Q CB 0.782 29.514 28.738 -0.010 0.000 1.223 60 Q HN 0.606 nan 8.270 nan 0.000 0.439 61 H N 3.354 122.273 119.070 -0.252 0.000 2.667 61 H HA 0.422 4.977 4.556 -0.002 0.000 0.353 61 H C -0.852 174.337 175.328 -0.231 0.000 1.072 61 H CA -0.457 55.473 56.048 -0.197 0.000 1.214 61 H CB 1.114 30.770 29.762 -0.178 0.000 1.600 61 H HN 0.522 nan 8.280 nan 0.000 0.527 62 L N 0.717 121.917 121.223 -0.037 0.000 2.319 62 L HA 0.533 4.872 4.340 -0.002 0.000 0.267 62 L C 1.224 178.063 176.870 -0.052 0.000 1.011 62 L CA -0.187 54.609 54.840 -0.073 0.000 0.818 62 L CB 1.769 43.792 42.059 -0.060 0.000 1.316 62 L HN 0.943 nan 8.230 nan 0.000 0.432 63 G N 1.076 109.835 108.800 -0.068 0.000 2.611 63 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.301 63 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.301 63 G C 0.648 175.520 174.900 -0.047 0.000 1.233 63 G CA 0.855 45.921 45.100 -0.057 0.000 0.993 63 G HN 0.828 nan 8.290 nan 0.000 0.553 64 N N 0.419 119.104 118.700 -0.026 0.000 2.309 64 N HA -0.091 4.648 4.740 -0.002 0.000 0.182 64 N C 1.696 177.195 175.510 -0.017 0.000 1.018 64 N CA 0.837 53.880 53.050 -0.011 0.000 0.876 64 N CB -0.112 38.375 38.487 0.001 0.000 0.972 64 N HN 0.512 nan 8.380 nan 0.000 0.434 65 D N 1.175 121.562 120.400 -0.022 0.000 2.097 65 D HA -0.062 4.577 4.640 -0.002 0.000 0.197 65 D C 1.881 178.136 176.300 -0.075 0.000 0.984 65 D CA 0.841 54.821 54.000 -0.034 0.000 0.826 65 D CB -0.064 40.741 40.800 0.008 0.000 0.973 65 D HN 0.201 nan 8.370 nan 0.000 0.460 66 A N 0.588 123.373 122.820 -0.059 0.000 1.940 66 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 66 A C 2.201 179.737 177.584 -0.079 0.000 1.176 66 A CA 1.911 53.890 52.037 -0.095 0.000 0.631 66 A CB -0.771 18.158 19.000 -0.118 0.000 0.814 66 A HN 0.387 nan 8.150 nan 0.000 0.446 67 Q N -0.814 118.965 119.800 -0.035 0.000 2.119 67 Q HA -0.140 4.199 4.340 -0.002 0.000 0.201 67 Q C 2.286 178.304 176.000 0.031 0.000 0.972 67 Q CA 1.657 57.480 55.803 0.033 0.000 0.847 67 Q CB -0.168 28.609 28.738 0.066 0.000 0.903 67 Q HN 0.594 nan 8.270 nan 0.000 0.433 68 S N -0.230 115.463 115.700 -0.011 0.000 2.371 68 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 68 S C 1.767 176.347 174.600 -0.032 0.000 1.029 68 S CA 0.597 58.789 58.200 -0.013 0.000 0.978 68 S CB -0.056 63.125 63.200 -0.031 0.000 0.833 68 S HN 0.424 nan 8.310 nan 0.000 0.466 69 L N 0.567 121.734 121.223 -0.094 0.000 2.131 69 L HA 0.080 4.419 4.340 -0.002 0.000 0.206 69 L C 2.646 179.453 176.870 -0.105 0.000 1.087 69 L CA 0.951 55.714 54.840 -0.129 0.000 0.767 69 L CB -0.501 41.392 42.059 -0.276 0.000 0.917 69 L HN 0.364 nan 8.230 nan 0.000 0.441 70 A N -0.182 122.569 122.820 -0.115 0.000 1.858 70 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 70 A C 2.000 179.529 177.584 -0.093 0.000 1.190 70 A CA 1.522 53.457 52.037 -0.170 0.000 0.617 70 A CB -0.707 18.264 19.000 -0.049 0.000 0.827 70 A HN 0.281 nan 8.150 nan 0.000 0.443 71 L N -0.696 120.615 121.223 0.145 0.000 2.141 71 L HA -0.025 4.314 4.340 -0.002 0.000 0.209 71 L C 2.475 179.484 176.870 0.232 0.000 1.094 71 L CA 1.822 56.858 54.840 0.326 0.000 0.763 71 L CB -0.962 41.217 42.059 0.200 0.000 0.908 71 L HN 0.420 nan 8.230 nan 0.000 0.437 72 R N -1.388 119.178 120.500 0.109 0.000 2.066 72 R HA -0.195 4.144 4.340 -0.002 0.000 0.232 72 R C 2.411 178.776 176.300 0.107 0.000 1.131 72 R CA 1.283 57.438 56.100 0.091 0.000 0.955 72 R CB -0.306 30.024 30.300 0.051 0.000 0.851 72 R HN 0.395 nan 8.270 nan 0.000 0.432 73 H N -0.713 118.314 119.070 -0.072 0.000 2.400 73 H HA -0.199 4.356 4.556 -0.002 0.000 0.295 73 H C 1.288 176.562 175.328 -0.089 0.000 1.118 73 H CA 2.385 58.346 56.048 -0.145 0.000 1.256 73 H CB -0.210 29.332 29.762 -0.366 0.000 1.365 73 H HN 0.214 nan 8.280 nan 0.000 0.502 74 F N -0.343 119.667 119.950 0.100 0.000 2.604 74 F HA 0.060 4.587 4.527 -0.001 0.000 0.298 74 F C 1.750 177.548 175.800 -0.005 0.000 1.131 74 F CA 0.801 58.822 58.000 0.034 0.000 1.457 74 F CB 0.065 39.115 39.000 0.083 0.000 1.095 74 F HN 0.053 nan 8.300 nan 0.000 0.574 75 R N -1.253 119.348 120.500 0.169 0.000 2.552 75 R HA 0.065 4.404 4.340 -0.002 0.000 0.314 75 R C 0.115 176.483 176.300 0.113 0.000 1.041 75 R CA -0.051 56.121 56.100 0.120 0.000 1.076 75 R CB -0.237 30.122 30.300 0.097 0.000 1.290 75 R HN 0.068 nan 8.270 nan 0.000 0.563 76 H N 1.396 120.445 119.070 -0.035 0.000 2.914 76 H HA 0.108 4.663 4.556 -0.002 0.000 0.264 76 H C 0.051 175.350 175.328 -0.049 0.000 1.433 76 H CA -0.087 55.932 56.048 -0.048 0.000 1.342 76 H CB 0.604 30.271 29.762 -0.159 0.000 1.582 76 H HN 0.055 nan 8.280 nan 0.000 0.525 77 L N 4.312 125.591 121.223 0.093 0.000 2.781 77 L HA 0.250 4.589 4.340 -0.002 0.000 0.245 77 L C -0.136 176.493 176.870 -0.402 0.000 1.118 77 L CA 0.256 55.050 54.840 -0.076 0.000 0.918 77 L CB -0.525 41.540 42.059 0.010 0.000 1.246 77 L HN 0.239 nan 8.230 nan 0.000 0.526 78 F N -0.106 119.821 119.950 -0.039 0.000 2.538 78 F HA 0.358 4.884 4.527 -0.002 0.000 0.325 78 F C 1.620 177.391 175.800 -0.047 0.000 1.066 78 F CA -0.815 57.156 58.000 -0.047 0.000 0.946 78 F CB 1.428 40.393 39.000 -0.058 0.000 1.199 78 F HN -0.147 nan 8.300 nan 0.000 0.473 79 I N -1.153 119.512 120.570 0.157 0.000 3.111 79 I HA -0.046 4.123 4.170 -0.002 0.000 0.272 79 I C 0.948 177.120 176.117 0.093 0.000 1.268 79 I CA 1.004 62.374 61.300 0.117 0.000 1.467 79 I CB -0.267 37.796 38.000 0.106 0.000 1.087 79 I HN 0.640 nan 8.210 nan 0.000 0.467 80 Q N 1.395 121.264 119.800 0.114 0.000 2.515 80 Q HA -0.015 4.324 4.340 -0.002 0.000 0.212 80 Q C 1.127 177.131 176.000 0.006 0.000 0.970 80 Q CA 0.755 56.589 55.803 0.052 0.000 0.941 80 Q CB 0.032 28.786 28.738 0.028 0.000 0.998 80 Q HN 0.706 nan 8.270 nan 0.000 0.518 81 Q N -0.649 119.137 119.800 -0.024 0.000 2.198 81 Q HA 0.179 4.518 4.340 -0.002 0.000 0.209 81 Q C -0.273 175.697 176.000 -0.049 0.000 0.848 81 Q CA 0.023 55.764 55.803 -0.105 0.000 0.974 81 Q CB 0.746 29.317 28.738 -0.277 0.000 1.115 81 Q HN 0.278 nan 8.270 nan 0.000 0.494 82 Q N 0.406 120.224 119.800 0.030 0.000 2.496 82 Q HA 0.424 4.763 4.340 -0.002 0.000 0.286 82 Q C -0.720 175.316 176.000 0.058 0.000 1.103 82 Q CA -0.802 55.055 55.803 0.089 0.000 0.813 82 Q CB 1.981 30.799 28.738 0.134 0.000 1.444 82 Q HN 0.092 nan 8.270 nan 0.000 0.443 83 S N 0.817 116.551 115.700 0.057 0.000 2.564 83 S HA 0.065 4.534 4.470 -0.002 0.000 0.278 83 S C 0.432 175.056 174.600 0.041 0.000 1.333 83 S CA -0.604 57.621 58.200 0.041 0.000 1.048 83 S CB 0.666 63.888 63.200 0.035 0.000 0.900 83 S HN 0.495 nan 8.310 nan 0.000 0.505 84 E N 1.450 121.669 120.200 0.032 0.000 2.405 84 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 84 E C 0.752 177.368 176.600 0.027 0.000 1.149 84 E CA 0.143 56.562 56.400 0.031 0.000 0.933 84 E CB -0.536 29.179 29.700 0.025 0.000 1.028 84 E HN 0.804 nan 8.360 nan 0.000 0.487 85 N N 0.026 118.743 118.700 0.028 0.000 2.129 85 N HA -0.040 4.699 4.740 -0.002 0.000 0.222 85 N C 0.309 175.833 175.510 0.022 0.000 1.303 85 N CA -0.258 52.806 53.050 0.022 0.000 0.897 85 N CB 0.745 39.244 38.487 0.019 0.000 1.093 85 N HN -0.049 nan 8.380 nan 0.000 0.501 86 R N 1.930 122.448 120.500 0.031 0.000 2.390 86 R HA 0.125 4.464 4.340 -0.002 0.000 0.291 86 R C -0.182 176.133 176.300 0.026 0.000 1.070 86 R CA -0.094 56.025 56.100 0.031 0.000 1.014 86 R CB 0.958 31.287 30.300 0.047 0.000 1.007 86 R HN 0.051 nan 8.270 nan 0.000 0.466 87 S N 2.100 117.806 115.700 0.010 0.000 2.533 87 S HA -0.028 4.441 4.470 -0.002 0.000 0.282 87 S C 0.891 175.496 174.600 0.008 0.000 1.304 87 S CA 0.026 58.223 58.200 -0.004 0.000 1.063 87 S CB 0.787 63.966 63.200 -0.036 0.000 0.881 87 S HN 0.731 nan 8.310 nan 0.000 0.493 88 S N 3.347 119.055 115.700 0.014 0.000 2.597 88 S HA 0.231 4.700 4.470 -0.002 0.000 0.224 88 S C 1.125 175.732 174.600 0.012 0.000 0.955 88 S CA -0.228 57.989 58.200 0.029 0.000 0.933 88 S CB 0.004 63.237 63.200 0.054 0.000 0.788 88 S HN 0.819 nan 8.310 nan 0.000 0.488 89 K N 1.361 121.750 120.400 -0.018 0.000 2.262 89 K HA 0.430 4.749 4.320 -0.002 0.000 0.200 89 K C 0.712 177.287 176.600 -0.043 0.000 1.058 89 K CA 0.515 56.782 56.287 -0.033 0.000 0.974 89 K CB 0.036 32.495 32.500 -0.068 0.000 0.910 89 K HN 0.361 nan 8.250 nan 0.000 0.484 90 A N 1.746 124.531 122.820 -0.060 0.000 2.451 90 A HA 0.492 4.811 4.320 -0.002 0.000 0.266 90 A C -0.019 177.552 177.584 -0.023 0.000 1.119 90 A CA -0.057 51.949 52.037 -0.050 0.000 0.786 90 A CB 0.137 19.101 19.000 -0.060 0.000 1.061 90 A HN 0.451 nan 8.150 nan 0.000 0.503 91 A N 2.535 125.349 122.820 -0.010 0.000 2.507 91 A HA 0.418 4.737 4.320 -0.002 0.000 0.235 91 A C 0.298 177.878 177.584 -0.007 0.000 1.070 91 A CA -0.009 52.026 52.037 -0.003 0.000 0.768 91 A CB -0.027 18.984 19.000 0.018 0.000 1.011 91 A HN 1.137 nan 8.150 nan 0.000 0.502 92 V N 3.794 123.688 119.914 -0.033 0.000 2.385 92 V HA 0.306 4.425 4.120 -0.002 0.000 0.269 92 V C 0.506 176.638 176.094 0.064 0.000 1.043 92 V CA -0.043 62.235 62.300 -0.037 0.000 0.906 92 V CB 0.426 32.132 31.823 -0.195 0.000 0.995 92 V HN 0.868 nan 8.190 nan 0.000 0.467 93 R N 4.488 125.031 120.500 0.072 0.000 2.445 93 R HA 0.634 4.973 4.340 -0.002 0.000 0.308 93 R C -1.208 175.056 176.300 -0.060 0.000 0.961 93 R CA -0.889 55.247 56.100 0.060 0.000 0.862 93 R CB 2.006 32.337 30.300 0.051 0.000 1.144 93 R HN 0.469 nan 8.270 nan 0.000 0.447 94 L N 5.360 126.401 121.223 -0.302 0.000 2.433 94 L HA 0.406 4.745 4.340 -0.002 0.000 0.256 94 L C -2.549 174.125 176.870 -0.326 0.000 1.063 94 L CA -2.372 52.194 54.840 -0.457 0.000 0.922 94 L CB 1.198 42.664 42.059 -0.989 0.000 1.238 94 L HN 0.439 nan 8.230 nan 0.000 0.466 95 P HA 0.577 nan 4.420 nan 0.000 0.275 95 P C -0.096 177.094 177.300 -0.184 0.000 1.228 95 P CA 0.197 63.225 63.100 -0.121 0.000 0.786 95 P CB 1.573 33.190 31.700 -0.139 0.000 0.927 96 G N -0.308 108.363 108.800 -0.214 0.000 2.368 96 G HA2 0.291 4.250 3.960 -0.002 0.000 0.302 96 G HA3 0.291 4.250 3.960 -0.002 0.000 0.302 96 G C -2.140 172.762 174.900 0.003 0.000 1.329 96 G CA -0.381 44.506 45.100 -0.355 0.000 0.935 96 G HN 0.580 nan 8.290 nan 0.000 0.590 97 V N -0.370 119.565 119.914 0.036 0.000 2.876 97 V HA 0.826 4.945 4.120 -0.002 0.000 0.312 97 V C -1.210 174.891 176.094 0.012 0.000 1.085 97 V CA -0.991 61.372 62.300 0.105 0.000 0.945 97 V CB 1.757 33.700 31.823 0.199 0.000 1.017 97 V HN 0.844 nan 8.190 nan 0.000 0.428 98 L N 5.130 126.378 121.223 0.042 0.000 2.313 98 L HA 0.574 4.913 4.340 -0.002 0.000 0.283 98 L C -0.416 176.413 176.870 -0.067 0.000 1.013 98 L CA -0.225 54.584 54.840 -0.052 0.000 0.816 98 L CB 1.009 43.117 42.059 0.082 0.000 1.236 98 L HN 0.693 nan 8.230 nan 0.000 0.419 99 C N 3.957 123.139 119.300 -0.197 0.000 2.251 99 C HA 0.543 5.002 4.460 -0.002 0.000 0.323 99 C C -0.195 174.648 174.990 -0.245 0.000 1.241 99 C CA -1.063 57.883 59.018 -0.121 0.000 1.601 99 C CB -0.827 26.875 27.740 -0.065 0.000 2.251 99 C HN 0.501 nan 8.230 nan 0.000 0.488 100 Y N 1.334 121.640 120.300 0.011 0.000 2.387 100 Y HA 0.405 4.954 4.550 -0.002 0.000 0.336 100 Y C 0.550 176.469 175.900 0.032 0.000 1.067 100 Y CA -0.175 57.933 58.100 0.014 0.000 1.114 100 Y CB 0.831 39.264 38.460 -0.044 0.000 1.208 100 Y HN 0.584 nan 8.280 nan 0.000 0.458 101 Q N 3.317 123.264 119.800 0.245 0.000 2.286 101 Q HA 0.536 4.875 4.340 -0.002 0.000 0.257 101 Q C -0.873 175.290 176.000 0.273 0.000 0.941 101 Q CA -0.382 55.539 55.803 0.197 0.000 0.912 101 Q CB 0.941 29.771 28.738 0.154 0.000 1.192 101 Q HN 0.704 nan 8.270 nan 0.000 0.410 102 V N 0.911 120.941 119.914 0.194 0.000 3.105 102 V HA 0.742 4.861 4.120 -0.002 0.000 0.311 102 V C -1.574 174.606 176.094 0.143 0.000 1.287 102 V CA -0.712 61.706 62.300 0.197 0.000 1.066 102 V CB 2.322 34.198 31.823 0.089 0.000 1.105 102 V HN 0.973 nan 8.190 nan 0.000 0.462 103 D N -0.798 119.679 120.400 0.127 0.000 2.596 103 D HA 0.371 5.010 4.640 -0.002 0.000 0.262 103 D C 0.363 176.707 176.300 0.073 0.000 1.210 103 D CA -0.513 53.539 54.000 0.088 0.000 0.873 103 D CB 0.948 41.792 40.800 0.072 0.000 1.408 103 D HN 0.375 nan 8.370 nan 0.000 0.441 104 N N -0.078 118.653 118.700 0.052 0.000 2.096 104 N HA -0.144 4.595 4.740 -0.002 0.000 0.195 104 N C 1.729 177.264 175.510 0.041 0.000 1.017 104 N CA 1.320 54.394 53.050 0.041 0.000 0.870 104 N CB -0.221 38.281 38.487 0.026 0.000 1.024 104 N HN 0.450 nan 8.380 nan 0.000 0.434 105 L N 0.662 121.910 121.223 0.041 0.000 2.034 105 L HA -0.080 4.259 4.340 -0.002 0.000 0.203 105 L C 2.582 179.482 176.870 0.050 0.000 1.074 105 L CA 1.216 56.076 54.840 0.033 0.000 0.748 105 L CB -0.568 41.503 42.059 0.020 0.000 0.905 105 L HN 0.204 nan 8.230 nan 0.000 0.439 106 S N -0.628 115.121 115.700 0.083 0.000 2.419 106 S HA -0.296 4.173 4.470 -0.002 0.000 0.233 106 S C 1.896 176.551 174.600 0.092 0.000 1.016 106 S CA 1.424 59.700 58.200 0.126 0.000 0.974 106 S CB -0.498 62.888 63.200 0.310 0.000 0.786 106 S HN 0.522 nan 8.310 nan 0.000 0.492 107 Q N 1.767 121.620 119.800 0.087 0.000 2.046 107 Q HA -0.002 4.337 4.340 -0.002 0.000 0.200 107 Q C 2.226 178.280 176.000 0.090 0.000 0.975 107 Q CA 1.482 57.339 55.803 0.091 0.000 0.836 107 Q CB -0.741 28.058 28.738 0.102 0.000 0.896 107 Q HN 0.647 nan 8.270 nan 0.000 0.428 108 A N 0.676 123.533 122.820 0.062 0.000 1.972 108 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 108 A C 2.246 179.862 177.584 0.054 0.000 1.169 108 A CA 1.590 53.655 52.037 0.046 0.000 0.635 108 A CB -0.910 18.104 19.000 0.023 0.000 0.810 108 A HN 0.600 nan 8.150 nan 0.000 0.446 109 A N -0.138 122.715 122.820 0.055 0.000 1.840 109 A HA 0.068 4.387 4.320 -0.002 0.000 0.214 109 A C 2.112 179.764 177.584 0.114 0.000 1.198 109 A CA 1.297 53.365 52.037 0.051 0.000 0.608 109 A CB -0.720 18.293 19.000 0.022 0.000 0.839 109 A HN 0.422 nan 8.150 nan 0.000 0.443 110 L N -0.147 121.169 121.223 0.155 0.000 2.079 110 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 110 L C 2.501 179.487 176.870 0.193 0.000 1.081 110 L CA 1.080 56.082 54.840 0.270 0.000 0.752 110 L CB -0.613 41.574 42.059 0.213 0.000 0.896 110 L HN 0.246 nan 8.230 nan 0.000 0.433 111 V N -0.927 119.070 119.914 0.138 0.000 2.343 111 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 111 V C 2.534 178.675 176.094 0.078 0.000 1.051 111 V CA 2.094 64.462 62.300 0.113 0.000 1.036 111 V CB -0.460 31.464 31.823 0.168 0.000 0.654 111 V HN 0.410 nan 8.190 nan 0.000 0.451 112 S N -1.365 114.384 115.700 0.082 0.000 2.382 112 S HA -0.236 4.233 4.470 -0.002 0.000 0.228 112 S C 1.973 176.642 174.600 0.114 0.000 1.027 112 S CA 1.473 59.714 58.200 0.068 0.000 0.991 112 S CB -0.429 62.789 63.200 0.030 0.000 0.823 112 S HN 0.669 nan 8.310 nan 0.000 0.469 113 H N 1.715 120.790 119.070 0.008 0.000 2.299 113 H HA 0.036 4.591 4.556 -0.001 0.000 0.302 113 H C 1.989 177.193 175.328 -0.206 0.000 1.078 113 H CA 1.111 57.145 56.048 -0.024 0.000 1.323 113 H CB -0.532 29.294 29.762 0.106 0.000 1.381 113 H HN 0.195 nan 8.280 nan 0.000 0.498 114 I N 1.071 121.477 120.570 -0.273 0.000 2.145 114 I HA -0.302 3.867 4.170 -0.002 0.000 0.244 114 I C 2.417 178.417 176.117 -0.195 0.000 1.075 114 I CA 1.321 62.364 61.300 -0.428 0.000 1.332 114 I CB -1.458 36.350 38.000 -0.319 0.000 1.033 114 I HN 0.331 nan 8.210 nan 0.000 0.410 115 Q N -1.007 118.757 119.800 -0.059 0.000 2.124 115 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 115 Q C 2.375 178.385 176.000 0.018 0.000 0.977 115 Q CA 1.435 57.231 55.803 -0.011 0.000 0.850 115 Q CB -0.258 28.498 28.738 0.030 0.000 0.901 115 Q HN 0.604 nan 8.270 nan 0.000 0.429 116 H N 0.029 119.080 119.070 -0.032 0.000 2.363 116 H HA -0.061 4.494 4.556 -0.001 0.000 0.301 116 H C 1.989 177.290 175.328 -0.043 0.000 1.074 116 H CA 1.208 57.252 56.048 -0.008 0.000 1.354 116 H CB 0.171 29.962 29.762 0.049 0.000 1.397 116 H HN 0.201 nan 8.280 nan 0.000 0.516 117 I N 1.356 121.849 120.570 -0.127 0.000 2.091 117 I HA -0.354 3.815 4.170 -0.002 0.000 0.239 117 I C 2.319 178.320 176.117 -0.194 0.000 1.061 117 I CA 1.401 62.572 61.300 -0.214 0.000 1.317 117 I CB -0.381 37.441 38.000 -0.297 0.000 1.031 117 I HN 0.275 nan 8.210 nan 0.000 0.401 118 N N 0.750 119.354 118.700 -0.159 0.000 2.094 118 N HA -0.232 4.507 4.740 -0.002 0.000 0.191 118 N C 1.817 177.274 175.510 -0.089 0.000 1.023 118 N CA 1.339 54.327 53.050 -0.102 0.000 0.857 118 N CB -0.368 38.071 38.487 -0.080 0.000 1.013 118 N HN 0.240 nan 8.380 nan 0.000 0.426 119 K N 0.804 121.134 120.400 -0.116 0.000 2.044 119 K HA -0.036 4.283 4.320 -0.002 0.000 0.210 119 K C 2.085 178.618 176.600 -0.113 0.000 1.049 119 K CA 0.885 57.105 56.287 -0.111 0.000 0.927 119 K CB -0.424 32.000 32.500 -0.126 0.000 0.713 119 K HN 0.144 nan 8.250 nan 0.000 0.443 120 L N 0.387 121.502 121.223 -0.180 0.000 2.046 120 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 120 L C 2.242 179.122 176.870 0.016 0.000 1.077 120 L CA 1.420 56.196 54.840 -0.106 0.000 0.747 120 L CB -0.363 41.588 42.059 -0.179 0.000 0.896 120 L HN 0.123 nan 8.230 nan 0.000 0.432 121 K N -0.623 119.771 120.400 -0.010 0.000 2.044 121 K HA -0.180 4.139 4.320 -0.002 0.000 0.210 121 K C 2.169 178.820 176.600 0.086 0.000 1.049 121 K CA 2.000 58.328 56.287 0.068 0.000 0.927 121 K CB -0.308 32.211 32.500 0.032 0.000 0.713 121 K HN 0.239 nan 8.250 nan 0.000 0.443 122 T N 0.351 114.917 114.554 0.019 0.000 2.737 122 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 122 T C 1.831 176.552 174.700 0.035 0.000 1.038 122 T CA 1.755 63.854 62.100 -0.001 0.000 1.144 122 T CB -0.278 68.579 68.868 -0.018 0.000 0.866 122 T HN 0.302 nan 8.240 nan 0.000 0.434 123 T N 1.923 116.504 114.554 0.045 0.000 2.684 123 T HA -0.107 4.242 4.350 -0.002 0.000 0.267 123 T C 1.533 176.320 174.700 0.145 0.000 1.036 123 T CA 1.213 63.353 62.100 0.068 0.000 1.148 123 T CB -0.619 68.275 68.868 0.043 0.000 0.863 123 T HN 0.312 nan 8.240 nan 0.000 0.436 124 F N 1.865 121.844 119.950 0.048 0.000 2.043 124 F HA -0.193 4.332 4.527 -0.002 0.000 0.297 124 F C 2.535 178.381 175.800 0.076 0.000 1.118 124 F CA 2.090 60.154 58.000 0.107 0.000 1.202 124 F CB -0.417 38.685 39.000 0.169 0.000 0.965 124 F HN 0.201 nan 8.300 nan 0.000 0.482 125 E N -1.023 119.160 120.200 -0.029 0.000 2.049 125 E HA -0.340 4.009 4.350 -0.002 0.000 0.198 125 E C 2.462 178.946 176.600 -0.192 0.000 1.007 125 E CA 1.556 57.704 56.400 -0.420 0.000 0.809 125 E CB -0.646 28.565 29.700 -0.815 0.000 0.749 125 E HN 0.570 nan 8.360 nan 0.000 0.450 126 H N 0.504 119.479 119.070 -0.158 0.000 2.321 126 H HA -0.180 4.376 4.556 -0.001 0.000 0.295 126 H C 2.275 177.549 175.328 -0.091 0.000 1.102 126 H CA 2.090 58.078 56.048 -0.100 0.000 1.266 126 H CB -0.188 29.537 29.762 -0.063 0.000 1.363 126 H HN 0.263 nan 8.280 nan 0.000 0.492 127 I N -0.216 120.369 120.570 0.026 0.000 2.208 127 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 127 I C 2.740 178.815 176.117 -0.070 0.000 1.097 127 I CA 0.957 62.256 61.300 -0.002 0.000 1.363 127 I CB -0.201 37.801 38.000 0.003 0.000 1.051 127 I HN 0.063 nan 8.210 nan 0.000 0.413 128 V N 0.495 120.345 119.914 -0.107 0.000 2.407 128 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 128 V C 2.568 178.623 176.094 -0.065 0.000 1.041 128 V CA 2.393 64.679 62.300 -0.024 0.000 1.040 128 V CB -0.827 31.004 31.823 0.013 0.000 0.671 128 V HN 0.628 nan 8.190 nan 0.000 0.455 129 T N -3.814 110.678 114.554 -0.104 0.000 3.035 129 T HA 0.057 4.406 4.350 -0.002 0.000 0.259 129 T C 1.403 176.000 174.700 -0.173 0.000 1.078 129 T CA 1.103 63.144 62.100 -0.099 0.000 1.132 129 T CB 0.693 69.510 68.868 -0.085 0.000 0.900 129 T HN 0.219 nan 8.240 nan 0.000 0.480 130 V N -0.336 119.410 119.914 -0.280 0.000 3.408 130 V HA 0.327 4.446 4.120 -0.002 0.000 0.263 130 V C 2.025 177.958 176.094 -0.267 0.000 1.503 130 V CA 0.158 62.259 62.300 -0.332 0.000 1.046 130 V CB 0.971 32.445 31.823 -0.581 0.000 0.851 130 V HN 0.318 nan 8.190 nan 0.000 0.435 131 E N 0.390 120.448 120.200 -0.237 0.000 2.244 131 E HA -0.062 4.287 4.350 -0.002 0.000 0.196 131 E C 2.211 178.694 176.600 -0.194 0.000 0.939 131 E CA 1.012 57.330 56.400 -0.137 0.000 0.884 131 E CB 0.247 29.928 29.700 -0.031 0.000 0.850 131 E HN 0.602 nan 8.360 nan 0.000 0.481 132 S N 0.642 116.163 115.700 -0.299 0.000 2.419 132 S HA -0.233 4.236 4.470 -0.002 0.000 0.235 132 S C 0.977 175.357 174.600 -0.367 0.000 1.019 132 S CA 1.519 59.408 58.200 -0.519 0.000 0.982 132 S CB -0.143 62.580 63.200 -0.795 0.000 0.789 132 S HN 0.373 nan 8.310 nan 0.000 0.490 133 E N -0.797 119.257 120.200 -0.244 0.000 3.916 133 E HA -0.153 4.196 4.350 -0.002 0.000 0.331 133 E C -0.692 175.814 176.600 -0.156 0.000 0.729 133 E CA 0.763 57.061 56.400 -0.170 0.000 1.222 133 E CB -1.837 27.778 29.700 -0.141 0.000 1.633 133 E HN 0.668 nan 8.360 nan 0.000 0.437 134 L N 1.980 123.084 121.223 -0.198 0.000 2.453 134 L HA 0.224 4.563 4.340 -0.002 0.000 0.272 134 L C -1.528 175.301 176.870 -0.069 0.000 1.182 134 L CA -1.486 53.269 54.840 -0.141 0.000 0.858 134 L CB -0.304 41.654 42.059 -0.168 0.000 1.120 134 L HN -0.075 nan 8.230 nan 0.000 0.474 135 P HA -0.017 nan 4.420 nan 0.000 0.272 135 P C 0.624 177.934 177.300 0.016 0.000 1.240 135 P CA -0.353 62.741 63.100 -0.009 0.000 0.791 135 P CB 0.655 32.355 31.700 0.000 0.000 0.978 136 T N 0.535 115.106 114.554 0.028 0.000 2.737 136 T HA -0.215 4.134 4.350 -0.002 0.000 0.269 136 T C 1.733 176.474 174.700 0.068 0.000 1.040 136 T CA 1.956 64.087 62.100 0.051 0.000 1.142 136 T CB -0.803 68.094 68.868 0.048 0.000 0.861 136 T HN 0.448 nan 8.240 nan 0.000 0.456 137 A N 0.121 122.973 122.820 0.054 0.000 2.070 137 A HA 0.380 4.699 4.320 -0.002 0.000 0.220 137 A C 2.261 179.898 177.584 0.089 0.000 1.159 137 A CA 1.635 53.708 52.037 0.059 0.000 0.656 137 A CB -0.606 18.418 19.000 0.040 0.000 0.800 137 A HN 0.667 nan 8.150 nan 0.000 0.453 138 A N -1.345 121.530 122.820 0.091 0.000 2.430 138 A HA 0.357 4.676 4.320 -0.002 0.000 0.243 138 A C 1.778 179.468 177.584 0.177 0.000 1.254 138 A CA 0.088 52.197 52.037 0.118 0.000 0.914 138 A CB -0.068 18.972 19.000 0.066 0.000 0.998 138 A HN 0.452 nan 8.150 nan 0.000 0.515 139 R N -1.353 119.261 120.500 0.191 0.000 2.062 139 R HA 0.022 4.361 4.340 -0.002 0.000 0.229 139 R C 1.762 178.269 176.300 0.345 0.000 1.128 139 R CA 1.539 57.788 56.100 0.248 0.000 0.960 139 R CB -0.457 29.962 30.300 0.198 0.000 0.855 139 R HN 0.519 nan 8.270 nan 0.000 0.432 140 F N 2.312 122.382 119.950 0.199 0.000 2.087 140 F HA -0.280 4.246 4.527 -0.002 0.000 0.299 140 F C 1.950 177.934 175.800 0.307 0.000 1.100 140 F CA 1.765 59.917 58.000 0.253 0.000 1.226 140 F CB 0.079 39.133 39.000 0.090 0.000 0.983 140 F HN 0.017 nan 8.300 nan 0.000 0.479 141 E N -1.310 119.098 120.200 0.346 0.000 2.158 141 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 141 E C 1.873 178.582 176.600 0.181 0.000 0.982 141 E CA 0.976 57.506 56.400 0.217 0.000 0.823 141 E CB -0.577 29.268 29.700 0.242 0.000 0.766 141 E HN 0.653 nan 8.360 nan 0.000 0.468 142 W N 1.835 123.184 121.300 0.081 0.000 2.381 142 W HA -0.212 4.447 4.660 -0.002 0.000 0.321 142 W C 2.123 178.726 176.519 0.140 0.000 1.196 142 W CA 1.239 58.653 57.345 0.115 0.000 1.304 142 W CB -0.645 28.877 29.460 0.103 0.000 1.166 142 W HN -0.247 nan 8.180 nan 0.000 0.473 143 V N 0.665 120.638 119.914 0.098 0.000 2.277 143 V HA -0.431 3.688 4.120 -0.002 0.000 0.255 143 V C 2.278 178.126 176.094 -0.411 0.000 1.074 143 V CA 2.493 64.664 62.300 -0.215 0.000 1.058 143 V CB -1.167 30.577 31.823 -0.132 0.000 0.656 143 V HN 0.348 nan 8.190 nan 0.000 0.449 144 H N -1.620 117.248 119.070 -0.336 0.000 2.553 144 H HA 0.148 4.703 4.556 -0.002 0.000 0.265 144 H C 2.361 177.512 175.328 -0.296 0.000 0.964 144 H CA 0.329 56.145 56.048 -0.385 0.000 1.156 144 H CB 0.314 29.672 29.762 -0.673 0.000 1.411 144 H HN 0.342 nan 8.280 nan 0.000 0.558 145 R N 0.067 120.420 120.500 -0.245 0.000 2.189 145 R HA -0.057 4.282 4.340 -0.002 0.000 0.218 145 R C 1.333 177.332 176.300 -0.503 0.000 1.074 145 R CA 0.791 56.671 56.100 -0.367 0.000 0.991 145 R CB 0.254 30.289 30.300 -0.442 0.000 0.883 145 R HN 0.399 nan 8.270 nan 0.000 0.457 146 H N -1.530 117.376 119.070 -0.274 0.000 2.681 146 H HA 0.170 4.725 4.556 -0.002 0.000 0.268 146 H C 0.086 175.288 175.328 -0.209 0.000 0.967 146 H CA 0.529 56.413 56.048 -0.273 0.000 1.233 146 H CB 0.777 30.271 29.762 -0.446 0.000 1.445 146 H HN 0.027 nan 8.280 nan 0.000 0.494 147 L N 2.633 123.767 121.223 -0.149 0.000 2.529 147 L HA 0.316 4.655 4.340 -0.002 0.000 0.246 147 L C -2.600 174.222 176.870 -0.081 0.000 1.394 147 L CA -1.805 52.959 54.840 -0.126 0.000 0.906 147 L CB 1.632 43.520 42.059 -0.284 0.000 1.170 147 L HN -0.186 nan 8.230 nan 0.000 0.501 148 P HA 0.113 nan 4.420 nan 0.000 0.263 148 P C 1.071 178.497 177.300 0.210 0.000 1.195 148 P CA 0.852 63.992 63.100 0.067 0.000 0.762 148 P CB 0.934 32.647 31.700 0.021 0.000 0.799 149 G N 2.088 111.034 108.800 0.243 0.000 2.194 149 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.236 149 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.236 149 G C -0.056 174.903 174.900 0.098 0.000 0.987 149 G CA -0.249 45.004 45.100 0.255 0.000 0.635 149 G HN 0.601 nan 8.290 nan 0.000 0.520 150 L N 1.758 122.866 121.223 -0.192 0.000 2.540 150 L HA 0.436 4.775 4.340 -0.002 0.000 0.276 150 L C 0.810 177.551 176.870 -0.216 0.000 1.212 150 L CA 0.372 54.804 54.840 -0.680 0.000 0.893 150 L CB 0.291 41.840 42.059 -0.851 0.000 1.138 150 L HN 0.218 nan 8.230 nan 0.000 0.491 151 I N 5.828 126.231 120.570 -0.279 0.000 2.257 151 I HA 0.054 4.223 4.170 -0.002 0.000 0.290 151 I C 1.329 177.344 176.117 -0.169 0.000 1.137 151 I CA -0.272 60.966 61.300 -0.103 0.000 1.255 151 I CB 0.051 38.018 38.000 -0.056 0.000 1.485 151 I HN 0.781 nan 8.210 nan 0.000 0.534 152 T N 3.987 118.437 114.554 -0.173 0.000 2.653 152 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 152 T C 1.821 176.242 174.700 -0.465 0.000 1.037 152 T CA 1.892 63.816 62.100 -0.293 0.000 1.159 152 T CB -0.188 68.522 68.868 -0.264 0.000 0.859 152 T HN 0.489 nan 8.240 nan 0.000 0.449 153 L N 0.755 121.785 121.223 -0.322 0.000 2.141 153 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 153 L C 2.462 179.306 176.870 -0.043 0.000 1.094 153 L CA 0.848 55.561 54.840 -0.212 0.000 0.763 153 L CB -0.593 41.422 42.059 -0.073 0.000 0.908 153 L HN 0.187 nan 8.230 nan 0.000 0.437 154 N N 0.401 119.071 118.700 -0.051 0.000 2.289 154 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 154 N C 1.828 177.349 175.510 0.019 0.000 1.016 154 N CA 1.411 54.453 53.050 -0.014 0.000 0.872 154 N CB -0.230 38.236 38.487 -0.036 0.000 0.973 154 N HN 0.337 nan 8.380 nan 0.000 0.433 155 A N 0.040 122.854 122.820 -0.009 0.000 1.898 155 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 155 A C 1.696 179.426 177.584 0.243 0.000 1.183 155 A CA 0.712 52.785 52.037 0.059 0.000 0.622 155 A CB -0.648 18.319 19.000 -0.054 0.000 0.824 155 A HN 0.170 nan 8.150 nan 0.000 0.444 156 Y N 1.040 121.405 120.300 0.109 0.000 2.145 156 Y HA -0.099 4.450 4.550 -0.002 0.000 0.286 156 Y C 1.530 177.482 175.900 0.085 0.000 1.145 156 Y CA 0.743 58.920 58.100 0.128 0.000 1.148 156 Y CB -0.814 37.726 38.460 0.134 0.000 0.981 156 Y HN 0.444 nan 8.280 nan 0.000 0.507 157 R N 2.195 122.847 120.500 0.253 0.000 2.522 157 R HA 0.100 4.439 4.340 -0.002 0.000 0.284 157 R C 0.201 176.585 176.300 0.140 0.000 1.032 157 R CA 0.384 56.590 56.100 0.177 0.000 1.049 157 R CB -0.106 30.284 30.300 0.150 0.000 0.956 157 R HN 0.150 nan 8.270 nan 0.000 0.422 158 T N 0.643 115.264 114.554 0.111 0.000 2.771 158 T HA 0.314 4.663 4.350 -0.002 0.000 0.290 158 T C 0.096 174.829 174.700 0.055 0.000 1.005 158 T CA -0.929 61.207 62.100 0.059 0.000 0.944 158 T CB 0.636 69.525 68.868 0.036 0.000 1.147 158 T HN 0.361 nan 8.240 nan 0.000 0.534 159 L N 1.210 122.409 121.223 -0.039 0.000 2.298 159 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 159 L C 0.149 176.971 176.870 -0.081 0.000 1.013 159 L CA -0.079 54.695 54.840 -0.110 0.000 0.824 159 L CB 1.154 43.019 42.059 -0.324 0.000 1.221 159 L HN 0.856 nan 8.230 nan 0.000 0.418 160 T N 3.401 117.936 114.554 -0.032 0.000 2.767 160 T HA 0.476 4.825 4.350 -0.002 0.000 0.288 160 T C -0.484 174.157 174.700 -0.098 0.000 0.963 160 T CA -0.221 61.841 62.100 -0.064 0.000 1.019 160 T CB 1.491 70.300 68.868 -0.099 0.000 0.923 160 T HN 0.303 nan 8.240 nan 0.000 0.468 161 V N 5.963 125.801 119.914 -0.127 0.000 2.513 161 V HA 0.631 4.750 4.120 -0.002 0.000 0.299 161 V C -0.855 175.086 176.094 -0.256 0.000 1.035 161 V CA -0.835 61.353 62.300 -0.186 0.000 0.889 161 V CB 1.135 32.822 31.823 -0.227 0.000 0.988 161 V HN 0.737 nan 8.190 nan 0.000 0.440 162 L N 6.436 127.520 121.223 -0.232 0.000 2.331 162 L HA 0.650 4.989 4.340 -0.002 0.000 0.275 162 L C -0.689 176.052 176.870 -0.214 0.000 1.022 162 L CA -0.756 54.002 54.840 -0.138 0.000 0.812 162 L CB 1.647 43.667 42.059 -0.064 0.000 1.257 162 L HN 0.580 nan 8.230 nan 0.000 0.435 163 H N 2.487 121.686 119.070 0.215 0.000 2.638 163 H HA 0.151 4.706 4.556 -0.001 0.000 0.317 163 H C -0.817 174.657 175.328 0.243 0.000 1.006 163 H CA -0.618 55.538 56.048 0.179 0.000 1.222 163 H CB 1.407 31.251 29.762 0.137 0.000 1.419 163 H HN 0.605 nan 8.280 nan 0.000 0.489 164 D N 1.697 122.239 120.400 0.237 0.000 2.701 164 D HA -0.132 4.507 4.640 -0.002 0.000 0.235 164 D C -2.125 174.242 176.300 0.111 0.000 1.155 164 D CA 0.226 54.329 54.000 0.172 0.000 0.649 164 D CB -0.836 40.079 40.800 0.192 0.000 1.050 164 D HN 0.467 nan 8.370 nan 0.000 0.425 165 P HA 0.033 nan 4.420 nan 0.000 0.266 165 P C 0.633 177.851 177.300 -0.137 0.000 1.186 165 P CA 0.258 63.142 63.100 -0.359 0.000 0.767 165 P CB 0.957 32.479 31.700 -0.297 0.000 0.820 166 A N 2.619 125.368 122.820 -0.118 0.000 1.956 166 A HA 0.176 4.495 4.320 -0.002 0.000 0.212 166 A C 0.711 178.301 177.584 0.010 0.000 1.188 166 A CA 1.226 53.260 52.037 -0.006 0.000 0.675 166 A CB -0.116 18.914 19.000 0.050 0.000 0.845 166 A HN 0.585 nan 8.150 nan 0.000 0.455 167 T N 0.163 114.746 114.554 0.048 0.000 2.956 167 T HA 0.568 4.917 4.350 -0.002 0.000 0.312 167 T C -1.355 173.447 174.700 0.170 0.000 1.151 167 T CA -0.399 61.770 62.100 0.114 0.000 1.024 167 T CB 1.608 70.548 68.868 0.120 0.000 1.140 167 T HN 0.063 nan 8.240 nan 0.000 0.473 168 L N 2.872 124.155 121.223 0.101 0.000 2.385 168 L HA 0.643 4.982 4.340 -0.002 0.000 0.273 168 L C -0.350 176.479 176.870 -0.068 0.000 0.990 168 L CA -0.880 53.940 54.840 -0.033 0.000 0.821 168 L CB 2.007 43.990 42.059 -0.126 0.000 1.279 168 L HN 0.490 nan 8.230 nan 0.000 0.412 169 R N 2.342 122.743 120.500 -0.167 0.000 2.854 169 R HA 0.714 5.053 4.340 -0.002 0.000 0.271 169 R C -1.220 174.709 176.300 -0.619 0.000 0.996 169 R CA -0.669 55.320 56.100 -0.185 0.000 0.961 169 R CB 2.297 32.692 30.300 0.157 0.000 1.182 169 R HN 0.258 nan 8.270 nan 0.000 0.479 170 F N -1.258 118.675 119.950 -0.027 0.000 2.611 170 F HA 0.780 5.306 4.527 -0.002 0.000 0.324 170 F C 0.711 176.375 175.800 -0.226 0.000 1.061 170 F CA -0.446 57.459 58.000 -0.159 0.000 0.954 170 F CB 2.677 41.532 39.000 -0.241 0.000 1.301 170 F HN 0.678 nan 8.300 nan 0.000 0.482 171 G N -0.317 108.378 108.800 -0.176 0.000 2.322 171 G HA2 0.345 4.304 3.960 -0.002 0.000 0.295 171 G HA3 0.345 4.304 3.960 -0.002 0.000 0.295 171 G C -2.592 172.056 174.900 -0.420 0.000 1.369 171 G CA -1.084 43.858 45.100 -0.263 0.000 0.821 171 G HN 0.503 nan 8.290 nan 0.000 0.536 172 W N -0.143 121.181 121.300 0.040 0.000 2.639 172 W HA 0.773 5.433 4.660 -0.001 0.000 0.347 172 W C 0.241 176.754 176.519 -0.011 0.000 1.067 172 W CA -0.169 57.169 57.345 -0.012 0.000 1.218 172 W CB 2.614 32.093 29.460 0.031 0.000 1.393 172 W HN 0.942 nan 8.180 nan 0.000 0.557 173 A N 2.263 125.207 122.820 0.206 0.000 2.486 173 A HA 0.588 4.907 4.320 -0.002 0.000 0.300 173 A C -1.307 176.305 177.584 0.047 0.000 1.048 173 A CA -0.907 51.194 52.037 0.106 0.000 0.696 173 A CB 1.326 20.362 19.000 0.060 0.000 1.278 173 A HN 0.615 nan 8.150 nan 0.000 0.405 174 N N 1.812 120.534 118.700 0.036 0.000 2.626 174 N HA 0.293 5.032 4.740 -0.002 0.000 0.249 174 N C -0.932 174.515 175.510 -0.106 0.000 1.021 174 N CA -0.149 52.881 53.050 -0.033 0.000 0.886 174 N CB 1.480 39.980 38.487 0.022 0.000 1.149 174 N HN 0.614 nan 8.380 nan 0.000 0.517 175 K N 0.620 120.939 120.400 -0.135 0.000 2.168 175 K HA 0.457 4.776 4.320 -0.002 0.000 0.239 175 K C -0.696 175.717 176.600 -0.312 0.000 0.999 175 K CA -0.566 55.640 56.287 -0.135 0.000 0.900 175 K CB 1.141 33.616 32.500 -0.041 0.000 1.111 175 K HN 0.407 nan 8.250 nan 0.000 0.452 176 H N -0.068 119.001 119.070 -0.001 0.000 2.569 176 H HA 0.321 4.876 4.556 -0.002 0.000 0.357 176 H C -0.749 174.572 175.328 -0.013 0.000 1.153 176 H CA -0.821 55.220 56.048 -0.012 0.000 1.193 176 H CB 1.457 31.202 29.762 -0.028 0.000 1.602 176 H HN 0.435 nan 8.280 nan 0.000 0.523 177 I N 2.966 123.598 120.570 0.104 0.000 2.416 177 I HA 0.313 4.482 4.170 -0.002 0.000 0.288 177 I C -1.037 175.121 176.117 0.069 0.000 1.051 177 I CA -0.170 61.170 61.300 0.067 0.000 1.375 177 I CB 0.069 38.091 38.000 0.037 0.000 1.407 177 I HN 0.477 nan 8.210 nan 0.000 0.516 178 I N 7.697 128.293 120.570 0.044 0.000 2.418 178 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 178 I C -0.746 175.379 176.117 0.013 0.000 1.008 178 I CA -0.400 60.909 61.300 0.016 0.000 1.104 178 I CB 1.555 39.551 38.000 -0.007 0.000 1.264 178 I HN 0.538 nan 8.210 nan 0.000 0.438 179 K N 5.479 125.887 120.400 0.014 0.000 2.507 179 K HA 0.480 4.799 4.320 -0.002 0.000 0.252 179 K C -1.151 175.442 176.600 -0.012 0.000 0.943 179 K CA -0.535 55.755 56.287 0.004 0.000 0.808 179 K CB 0.952 33.460 32.500 0.014 0.000 1.142 179 K HN 0.442 nan 8.250 nan 0.000 0.426 180 N N 3.327 122.003 118.700 -0.039 0.000 2.530 180 N HA 0.399 5.138 4.740 -0.002 0.000 0.273 180 N C -0.998 174.436 175.510 -0.128 0.000 1.173 180 N CA -0.083 52.922 53.050 -0.075 0.000 0.967 180 N CB 0.662 39.095 38.487 -0.089 0.000 1.109 180 N HN 0.378 nan 8.380 nan 0.000 0.453 181 L N 0.760 121.896 121.223 -0.146 0.000 2.359 181 L HA 0.477 4.816 4.340 -0.002 0.000 0.256 181 L C -0.524 176.208 176.870 -0.229 0.000 1.026 181 L CA -1.086 53.648 54.840 -0.176 0.000 0.828 181 L CB 1.665 43.691 42.059 -0.056 0.000 1.406 181 L HN 0.470 nan 8.230 nan 0.000 0.413 182 H N 0.476 119.544 119.070 -0.002 0.000 2.483 182 H HA 0.292 4.847 4.556 -0.002 0.000 0.338 182 H C 0.411 175.725 175.328 -0.024 0.000 1.152 182 H CA -0.508 55.533 56.048 -0.011 0.000 1.264 182 H CB 2.164 31.920 29.762 -0.010 0.000 1.510 182 H HN 0.547 nan 8.280 nan 0.000 0.530 183 R N 0.993 121.556 120.500 0.106 0.000 2.133 183 R HA -0.182 4.157 4.340 -0.002 0.000 0.247 183 R C 0.293 176.587 176.300 -0.011 0.000 1.151 183 R CA 2.043 58.149 56.100 0.011 0.000 0.971 183 R CB 0.101 30.389 30.300 -0.020 0.000 0.866 183 R HN 0.552 nan 8.270 nan 0.000 0.447 184 D N 0.091 120.506 120.400 0.025 0.000 2.149 184 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 184 D C 1.730 178.044 176.300 0.024 0.000 0.972 184 D CA 1.021 55.023 54.000 0.004 0.000 0.835 184 D CB -0.147 40.654 40.800 0.002 0.000 0.966 184 D HN 0.420 nan 8.370 nan 0.000 0.476 185 E N 0.256 120.493 120.200 0.062 0.000 2.085 185 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 185 E C 2.214 178.830 176.600 0.027 0.000 0.994 185 E CA 0.840 57.271 56.400 0.053 0.000 0.801 185 E CB 0.082 29.820 29.700 0.063 0.000 0.743 185 E HN 0.081 nan 8.360 nan 0.000 0.453 186 V N 1.050 120.968 119.914 0.006 0.000 2.295 186 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 186 V C 2.209 178.289 176.094 -0.025 0.000 1.049 186 V CA 1.154 63.446 62.300 -0.013 0.000 1.024 186 V CB -0.414 31.386 31.823 -0.038 0.000 0.648 186 V HN 0.225 nan 8.190 nan 0.000 0.447 187 L N 0.615 121.795 121.223 -0.072 0.000 2.013 187 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 187 L C 2.650 179.578 176.870 0.097 0.000 1.073 187 L CA 2.434 57.226 54.840 -0.079 0.000 0.753 187 L CB -1.675 40.280 42.059 -0.173 0.000 0.890 187 L HN 0.342 nan 8.230 nan 0.000 0.432 188 A N -1.537 121.323 122.820 0.068 0.000 1.865 188 A HA -0.288 4.031 4.320 -0.002 0.000 0.217 188 A C 2.283 179.910 177.584 0.070 0.000 1.191 188 A CA 1.792 53.873 52.037 0.075 0.000 0.623 188 A CB -0.631 18.401 19.000 0.053 0.000 0.826 188 A HN 0.519 nan 8.150 nan 0.000 0.444 189 Q N -0.702 119.131 119.800 0.055 0.000 2.112 189 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 189 Q C 2.069 178.108 176.000 0.065 0.000 0.987 189 Q CA 1.645 57.480 55.803 0.053 0.000 0.858 189 Q CB -0.224 28.539 28.738 0.041 0.000 0.905 189 Q HN 0.704 nan 8.270 nan 0.000 0.420 190 L N -0.254 121.018 121.223 0.081 0.000 2.109 190 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 190 L C 2.240 179.184 176.870 0.123 0.000 1.086 190 L CA 0.952 55.855 54.840 0.106 0.000 0.760 190 L CB -0.442 41.707 42.059 0.149 0.000 0.910 190 L HN 0.313 nan 8.230 nan 0.000 0.437 191 E N 0.395 120.686 120.200 0.151 0.000 2.051 191 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 191 E C 2.253 178.874 176.600 0.035 0.000 0.991 191 E CA 1.166 57.609 56.400 0.073 0.000 0.799 191 E CB 0.135 29.889 29.700 0.089 0.000 0.748 191 E HN 0.192 nan 8.360 nan 0.000 0.449 192 K N 0.179 120.609 120.400 0.050 0.000 2.103 192 K HA -0.115 4.204 4.320 -0.002 0.000 0.207 192 K C 2.044 178.674 176.600 0.051 0.000 1.048 192 K CA 1.381 57.694 56.287 0.043 0.000 0.930 192 K CB -0.048 32.479 32.500 0.046 0.000 0.716 192 K HN 0.023 nan 8.250 nan 0.000 0.444 193 S N 1.037 116.775 115.700 0.064 0.000 2.507 193 S HA -0.038 4.431 4.470 -0.002 0.000 0.235 193 S C 1.645 176.296 174.600 0.084 0.000 0.988 193 S CA 0.451 58.706 58.200 0.092 0.000 0.944 193 S CB 0.097 63.364 63.200 0.112 0.000 0.762 193 S HN 0.221 nan 8.310 nan 0.000 0.526 194 L N 0.802 122.047 121.223 0.036 0.000 2.292 194 L HA 0.232 4.571 4.340 -0.002 0.000 0.196 194 L C 2.092 178.963 176.870 0.001 0.000 1.246 194 L CA 0.431 55.270 54.840 -0.001 0.000 0.864 194 L CB -0.222 41.805 42.059 -0.054 0.000 1.044 194 L HN -0.010 nan 8.230 nan 0.000 0.504 195 K N -0.210 120.176 120.400 -0.023 0.000 2.585 195 K HA -0.063 4.256 4.320 -0.002 0.000 0.194 195 K C 1.123 177.724 176.600 0.002 0.000 1.037 195 K CA 0.341 56.615 56.287 -0.021 0.000 0.964 195 K CB 0.144 32.622 32.500 -0.038 0.000 0.787 195 K HN 0.311 nan 8.250 nan 0.000 0.488 196 S N 0.171 115.883 115.700 0.020 0.000 2.965 196 S HA 0.102 4.571 4.470 -0.002 0.000 0.165 196 S C -1.038 173.582 174.600 0.034 0.000 0.735 196 S CA -0.436 57.779 58.200 0.026 0.000 0.985 196 S CB -0.781 62.435 63.200 0.028 0.000 0.675 196 S HN 0.238 nan 8.310 nan 0.000 0.592 197 P HA 0.263 nan 4.420 nan 0.000 0.207 197 P C -0.001 177.317 177.300 0.031 0.000 1.212 197 P CA 0.895 64.016 63.100 0.034 0.000 0.914 197 P CB 0.117 31.837 31.700 0.033 0.000 0.750 198 R N -1.399 119.121 120.500 0.033 0.000 3.006 198 R HA 0.625 4.964 4.340 -0.002 0.000 0.261 198 R C -0.556 175.744 176.300 0.000 0.000 1.113 198 R CA -0.743 55.365 56.100 0.013 0.000 0.973 198 R CB -0.463 29.830 30.300 -0.012 0.000 1.341 198 R HN 0.150 nan 8.270 nan 0.000 0.437 199 S N -0.461 115.212 115.700 -0.045 0.000 2.713 199 S HA 0.749 5.218 4.470 -0.002 0.000 0.283 199 S C -0.050 174.381 174.600 -0.281 0.000 1.161 199 S CA -0.741 57.392 58.200 -0.112 0.000 0.999 199 S CB 1.659 64.847 63.200 -0.020 0.000 1.039 199 S HN 0.373 nan 8.310 nan 0.000 0.548 200 V N 0.235 119.885 119.914 -0.439 0.000 3.345 200 V HA 0.676 4.795 4.120 -0.002 0.000 0.308 200 V C 1.516 177.464 176.094 -0.244 0.000 1.168 200 V CA -0.068 61.894 62.300 -0.563 0.000 1.024 200 V CB 1.264 32.243 31.823 -1.406 0.000 1.211 200 V HN 1.174 nan 8.190 nan 0.000 0.461 201 A N 2.021 124.720 122.820 -0.201 0.000 1.844 201 A HA -0.043 4.276 4.320 -0.002 0.000 0.214 201 A C -0.257 177.278 177.584 -0.083 0.000 1.217 201 A CA 2.301 54.276 52.037 -0.104 0.000 0.644 201 A CB -2.083 16.867 19.000 -0.083 0.000 0.850 201 A HN 0.796 nan 8.150 nan 0.000 0.456 202 P HA 0.083 nan 4.420 nan 0.000 0.249 202 P C -0.449 176.603 177.300 -0.414 0.000 1.229 202 P CA 0.292 63.188 63.100 -0.340 0.000 0.788 202 P CB 0.189 31.512 31.700 -0.629 0.000 1.072 203 W N -0.660 120.639 121.300 -0.001 0.000 2.844 203 W HA 0.460 5.119 4.660 -0.002 0.000 0.340 203 W C -0.391 176.141 176.519 0.021 0.000 1.093 203 W CA -0.275 57.109 57.345 0.065 0.000 1.212 203 W CB 2.153 31.748 29.460 0.226 0.000 1.422 203 W HN -0.400 nan 8.180 nan 0.000 0.515 204 T N 1.544 116.253 114.554 0.259 0.000 2.883 204 T HA 0.609 4.958 4.350 -0.002 0.000 0.301 204 T C -0.070 174.728 174.700 0.163 0.000 1.158 204 T CA -0.558 61.636 62.100 0.157 0.000 1.007 204 T CB 2.949 71.859 68.868 0.070 0.000 1.186 204 T HN 0.485 nan 8.240 nan 0.000 0.499 205 R N 0.069 120.645 120.500 0.127 0.000 4.104 205 R HA -0.162 4.177 4.340 -0.002 0.000 0.321 205 R C 0.803 177.178 176.300 0.124 0.000 0.241 205 R CA 0.468 56.631 56.100 0.105 0.000 1.068 205 R CB -0.934 29.415 30.300 0.081 0.000 1.113 205 R HN 0.828 nan 8.270 nan 0.000 0.505 206 E N 0.784 121.036 120.200 0.088 0.000 2.455 206 E HA -0.201 4.148 4.350 -0.002 0.000 0.202 206 E C 1.467 178.113 176.600 0.076 0.000 1.045 206 E CA 1.188 57.629 56.400 0.067 0.000 0.872 206 E CB -0.028 29.697 29.700 0.041 0.000 0.792 206 E HN 0.275 nan 8.360 nan 0.000 0.542 207 E N 0.030 120.308 120.200 0.130 0.000 2.028 207 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 207 E C 1.656 178.319 176.600 0.106 0.000 0.988 207 E CA 1.011 57.505 56.400 0.158 0.000 0.799 207 E CB -0.103 29.770 29.700 0.290 0.000 0.755 207 E HN 0.415 nan 8.360 nan 0.000 0.447 208 W N 1.220 122.502 121.300 -0.029 0.000 2.408 208 W HA -0.158 4.501 4.660 -0.002 0.000 0.311 208 W C 1.949 178.391 176.519 -0.129 0.000 1.190 208 W CA 0.963 58.224 57.345 -0.140 0.000 1.321 208 W CB -0.224 29.208 29.460 -0.046 0.000 1.143 208 W HN 0.131 nan 8.180 nan 0.000 0.501 209 Q N 0.663 120.487 119.800 0.040 0.000 2.268 209 Q HA -0.294 4.045 4.340 -0.002 0.000 0.210 209 Q C 2.175 178.074 176.000 -0.168 0.000 0.988 209 Q CA 2.119 57.879 55.803 -0.073 0.000 0.883 209 Q CB -0.193 28.558 28.738 0.020 0.000 0.911 209 Q HN 0.213 nan 8.270 nan 0.000 0.430 210 R N 0.612 121.021 120.500 -0.151 0.000 2.075 210 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 210 R C 1.971 178.126 176.300 -0.243 0.000 1.114 210 R CA 1.346 57.354 56.100 -0.153 0.000 0.972 210 R CB 0.004 30.253 30.300 -0.084 0.000 0.869 210 R HN 0.011 nan 8.270 nan 0.000 0.437 211 K N 0.152 120.319 120.400 -0.388 0.000 2.097 211 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 211 K C 1.946 178.236 176.600 -0.518 0.000 1.049 211 K CA 1.374 57.357 56.287 -0.507 0.000 0.933 211 K CB -0.127 31.896 32.500 -0.795 0.000 0.717 211 K HN 0.247 nan 8.250 nan 0.000 0.442 212 L N 0.651 121.517 121.223 -0.595 0.000 2.217 212 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 212 L C 2.088 178.830 176.870 -0.212 0.000 1.107 212 L CA 1.031 55.610 54.840 -0.435 0.000 0.783 212 L CB -0.118 41.675 42.059 -0.443 0.000 0.919 212 L HN 0.193 nan 8.230 nan 0.000 0.442 213 E N -0.738 119.348 120.200 -0.190 0.000 2.152 213 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 213 E C 2.181 178.752 176.600 -0.048 0.000 0.983 213 E CA 0.322 56.660 56.400 -0.103 0.000 0.818 213 E CB 0.201 29.834 29.700 -0.111 0.000 0.758 213 E HN 0.155 nan 8.360 nan 0.000 0.467 214 R N 0.977 121.420 120.500 -0.095 0.000 2.093 214 R HA -0.040 4.299 4.340 -0.002 0.000 0.224 214 R C 1.772 178.028 176.300 -0.073 0.000 1.101 214 R CA 1.056 57.110 56.100 -0.077 0.000 0.979 214 R CB -0.210 30.026 30.300 -0.107 0.000 0.877 214 R HN 0.220 nan 8.270 nan 0.000 0.441 215 E N -0.848 119.284 120.200 -0.114 0.000 2.023 215 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 215 E C 1.753 178.318 176.600 -0.058 0.000 1.003 215 E CA 1.647 57.979 56.400 -0.114 0.000 0.809 215 E CB -0.324 29.275 29.700 -0.167 0.000 0.755 215 E HN 0.254 nan 8.360 nan 0.000 0.449 216 Y N 1.593 121.820 120.300 -0.122 0.000 2.030 216 Y HA -0.361 4.188 4.550 -0.002 0.000 0.272 216 Y C 2.338 178.196 175.900 -0.071 0.000 1.185 216 Y CA 2.115 60.163 58.100 -0.086 0.000 1.120 216 Y CB -0.048 38.364 38.460 -0.081 0.000 0.955 216 Y HN 0.069 nan 8.280 nan 0.000 0.495 217 Q N -0.269 119.604 119.800 0.122 0.000 2.230 217 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 217 Q C 1.757 177.734 176.000 -0.038 0.000 0.963 217 Q CA 1.393 57.229 55.803 0.055 0.000 0.866 217 Q CB -0.249 28.535 28.738 0.077 0.000 0.931 217 Q HN 0.614 nan 8.270 nan 0.000 0.452 218 D N 0.870 121.235 120.400 -0.060 0.000 2.092 218 D HA -0.147 4.492 4.640 -0.002 0.000 0.193 218 D C 1.975 178.215 176.300 -0.101 0.000 0.994 218 D CA 0.877 54.832 54.000 -0.075 0.000 0.828 218 D CB -0.093 40.657 40.800 -0.083 0.000 0.963 218 D HN 0.169 nan 8.370 nan 0.000 0.450 219 I N 1.235 121.718 120.570 -0.144 0.000 2.179 219 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 219 I C 2.515 178.511 176.117 -0.201 0.000 1.088 219 I CA 0.826 62.021 61.300 -0.175 0.000 1.357 219 I CB -1.283 36.588 38.000 -0.216 0.000 1.051 219 I HN -0.107 nan 8.210 nan 0.000 0.409 220 A N 1.028 123.673 122.820 -0.291 0.000 1.978 220 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 220 A C 2.471 179.987 177.584 -0.113 0.000 1.170 220 A CA 1.835 53.727 52.037 -0.242 0.000 0.636 220 A CB -0.692 18.150 19.000 -0.263 0.000 0.810 220 A HN 0.447 nan 8.150 nan 0.000 0.448 221 A N -1.299 121.469 122.820 -0.087 0.000 2.172 221 A HA 0.272 4.591 4.320 -0.002 0.000 0.216 221 A C 0.871 178.426 177.584 -0.048 0.000 1.154 221 A CA 0.448 52.454 52.037 -0.053 0.000 0.701 221 A CB -0.428 18.546 19.000 -0.043 0.000 0.789 221 A HN 0.376 nan 8.150 nan 0.000 0.465 222 L N 0.632 121.820 121.223 -0.060 0.000 2.464 222 L HA 0.278 4.617 4.340 -0.002 0.000 0.264 222 L C -1.821 175.028 176.870 -0.036 0.000 1.199 222 L CA -1.847 52.966 54.840 -0.045 0.000 0.818 222 L CB 0.011 42.040 42.059 -0.050 0.000 1.102 222 L HN 0.103 nan 8.230 nan 0.000 0.473 223 P HA -0.025 nan 4.420 nan 0.000 0.271 223 P C -0.187 177.104 177.300 -0.015 0.000 1.216 223 P CA -0.281 62.808 63.100 -0.017 0.000 0.771 223 P CB 0.465 32.160 31.700 -0.009 0.000 0.864 224 Q N 3.798 123.587 119.800 -0.019 0.000 2.297 224 Q HA -0.214 4.125 4.340 -0.002 0.000 0.208 224 Q C 0.868 176.865 176.000 -0.004 0.000 0.981 224 Q CA 1.749 57.539 55.803 -0.020 0.000 0.876 224 Q CB -0.317 28.402 28.738 -0.033 0.000 0.921 224 Q HN 0.438 nan 8.270 nan 0.000 0.446 225 N N 0.397 119.100 118.700 0.005 0.000 2.314 225 N HA 0.103 4.842 4.740 -0.002 0.000 0.200 225 N C -0.411 175.130 175.510 0.051 0.000 1.135 225 N CA 0.447 53.517 53.050 0.032 0.000 0.835 225 N CB -0.039 38.458 38.487 0.018 0.000 0.989 225 N HN 0.307 nan 8.380 nan 0.000 0.478 226 A N 1.034 123.876 122.820 0.037 0.000 2.566 226 A HA 0.024 4.343 4.320 -0.002 0.000 0.245 226 A C 0.199 177.807 177.584 0.040 0.000 1.056 226 A CA -0.061 51.992 52.037 0.027 0.000 0.757 226 A CB -0.075 18.930 19.000 0.009 0.000 0.979 226 A HN 0.371 nan 8.150 nan 0.000 0.508 227 K N 3.201 123.618 120.400 0.027 0.000 2.111 227 K HA 0.282 4.601 4.320 -0.002 0.000 0.249 227 K C -0.767 175.842 176.600 0.015 0.000 1.157 227 K CA 0.247 56.545 56.287 0.018 0.000 1.048 227 K CB -0.090 32.418 32.500 0.013 0.000 1.498 227 K HN 0.606 nan 8.250 nan 0.000 0.344 228 L N 3.704 124.931 121.223 0.008 0.000 2.312 228 L HA 0.401 4.740 4.340 -0.002 0.000 0.281 228 L C 0.243 177.123 176.870 0.017 0.000 1.070 228 L CA -0.608 54.244 54.840 0.020 0.000 0.805 228 L CB 0.716 42.780 42.059 0.008 0.000 1.174 228 L HN 0.470 nan 8.230 nan 0.000 0.434 229 K N 2.666 123.105 120.400 0.065 0.000 2.482 229 K HA 0.673 4.992 4.320 -0.002 0.000 0.257 229 K C -1.159 175.527 176.600 0.142 0.000 0.969 229 K CA -0.889 55.435 56.287 0.061 0.000 0.842 229 K CB 2.399 34.912 32.500 0.021 0.000 1.359 229 K HN 0.391 nan 8.250 nan 0.000 0.441 230 I N 1.670 122.308 120.570 0.114 0.000 2.365 230 I HA 0.245 4.414 4.170 -0.002 0.000 0.291 230 I C -0.240 175.961 176.117 0.139 0.000 1.004 230 I CA -0.607 60.799 61.300 0.177 0.000 1.311 230 I CB 1.260 39.335 38.000 0.125 0.000 1.401 230 I HN 0.574 nan 8.210 nan 0.000 0.491 231 K N 8.290 128.809 120.400 0.198 0.000 2.463 231 K HA 0.594 4.913 4.320 -0.002 0.000 0.255 231 K C -1.227 175.442 176.600 0.115 0.000 0.942 231 K CA -0.678 55.625 56.287 0.028 0.000 0.814 231 K CB 1.575 33.910 32.500 -0.276 0.000 1.122 231 K HN 0.799 nan 8.250 nan 0.000 0.425 232 R N 2.325 122.873 120.500 0.081 0.000 2.739 232 R HA 0.523 4.862 4.340 -0.002 0.000 0.271 232 R C -3.083 173.313 176.300 0.159 0.000 1.010 232 R CA -2.336 53.785 56.100 0.035 0.000 0.897 232 R CB 1.114 31.204 30.300 -0.350 0.000 1.236 232 R HN 0.276 nan 8.270 nan 0.000 0.466 233 P HA 0.009 nan 4.420 nan 0.000 0.269 233 P C -0.698 176.569 177.300 -0.055 0.000 1.209 233 P CA -0.332 62.761 63.100 -0.013 0.000 0.776 233 P CB 0.647 32.350 31.700 0.005 0.000 0.876 234 V N 3.918 123.765 119.914 -0.112 0.000 2.350 234 V HA 0.190 4.309 4.120 -0.002 0.000 0.276 234 V C 0.675 176.729 176.094 -0.066 0.000 1.028 234 V CA -0.610 61.652 62.300 -0.062 0.000 0.860 234 V CB 0.820 32.610 31.823 -0.055 0.000 0.990 234 V HN 0.468 nan 8.190 nan 0.000 0.453 235 K N 3.297 123.673 120.400 -0.040 0.000 2.518 235 K HA 0.119 4.438 4.320 -0.002 0.000 0.276 235 K C 0.024 176.582 176.600 -0.071 0.000 0.974 235 K CA -0.042 56.217 56.287 -0.047 0.000 0.986 235 K CB 0.928 33.408 32.500 -0.034 0.000 0.901 235 K HN 0.529 nan 8.250 nan 0.000 0.497 236 V N 5.351 125.189 119.914 -0.127 0.000 2.509 236 V HA -0.060 4.059 4.120 -0.002 0.000 0.297 236 V C -0.247 175.795 176.094 -0.088 0.000 1.014 236 V CA 0.574 62.749 62.300 -0.208 0.000 1.127 236 V CB 0.075 31.536 31.823 -0.603 0.000 0.925 236 V HN 0.835 nan 8.190 nan 0.000 0.480 237 Q N 7.985 127.808 119.800 0.037 0.000 2.359 237 Q HA 0.745 5.084 4.340 -0.002 0.000 0.275 237 Q C -2.910 173.208 176.000 0.196 0.000 1.082 237 Q CA -2.476 53.405 55.803 0.130 0.000 0.849 237 Q CB 2.430 31.201 28.738 0.055 0.000 1.377 237 Q HN 0.475 nan 8.270 nan 0.000 0.452 238 P HA 0.394 nan 4.420 nan 0.000 0.286 238 P C -0.749 176.479 177.300 -0.119 0.000 1.261 238 P CA -0.443 62.481 63.100 -0.294 0.000 0.821 238 P CB 1.023 32.452 31.700 -0.450 0.000 1.013 239 I N -1.894 118.605 120.570 -0.120 0.000 3.191 239 I HA 0.931 5.100 4.170 -0.002 0.000 0.313 239 I C -1.576 174.538 176.117 -0.005 0.000 1.193 239 I CA -1.622 59.664 61.300 -0.024 0.000 0.968 239 I CB 2.243 40.226 38.000 -0.028 0.000 1.262 239 I HN 0.329 nan 8.210 nan 0.000 0.456 240 A N 2.521 125.329 122.820 -0.020 0.000 2.413 240 A HA 0.890 5.209 4.320 -0.002 0.000 0.307 240 A C -0.926 176.530 177.584 -0.213 0.000 1.087 240 A CA -0.867 51.062 52.037 -0.180 0.000 0.750 240 A CB 1.800 20.728 19.000 -0.119 0.000 1.296 240 A HN 0.789 nan 8.150 nan 0.000 0.423 241 R N 0.331 120.614 120.500 -0.361 0.000 2.561 241 R HA 0.618 4.957 4.340 -0.002 0.000 0.297 241 R C -1.601 174.364 176.300 -0.560 0.000 0.969 241 R CA -0.648 55.156 56.100 -0.492 0.000 0.879 241 R CB 2.289 32.222 30.300 -0.611 0.000 1.178 241 R HN 0.440 nan 8.270 nan 0.000 0.445 242 V N 2.558 122.135 119.914 -0.561 0.000 2.487 242 V HA 0.469 4.588 4.120 -0.002 0.000 0.298 242 V C -0.498 175.276 176.094 -0.533 0.000 1.028 242 V CA -0.934 61.125 62.300 -0.402 0.000 0.860 242 V CB 1.705 33.419 31.823 -0.182 0.000 0.991 242 V HN 0.631 nan 8.190 nan 0.000 0.427 243 W N 3.165 124.385 121.300 -0.133 0.000 2.573 243 W HA 0.622 5.281 4.660 -0.002 0.000 0.326 243 W C -1.020 175.398 176.519 -0.169 0.000 1.049 243 W CA -0.643 56.682 57.345 -0.035 0.000 1.220 243 W CB 1.756 31.204 29.460 -0.019 0.000 1.373 243 W HN 0.517 nan 8.180 nan 0.000 0.507 244 Y N 0.705 121.126 120.300 0.201 0.000 2.457 244 Y HA 0.281 4.830 4.550 -0.002 0.000 0.333 244 Y C 0.574 176.557 175.900 0.138 0.000 1.119 244 Y CA -1.450 56.735 58.100 0.142 0.000 1.143 244 Y CB 0.970 39.487 38.460 0.096 0.000 1.230 244 Y HN 0.203 nan 8.280 nan 0.000 0.469 245 K N 0.600 121.140 120.400 0.232 0.000 2.451 245 K HA 0.329 4.648 4.320 -0.002 0.000 0.280 245 K C 0.821 177.509 176.600 0.145 0.000 1.020 245 K CA 1.282 57.660 56.287 0.153 0.000 1.008 245 K CB -0.171 32.395 32.500 0.110 0.000 0.917 245 K HN 0.967 nan 8.250 nan 0.000 0.478 246 G N 3.084 111.953 108.800 0.114 0.000 2.259 246 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 246 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 246 G C -0.892 174.061 174.900 0.089 0.000 1.001 246 G CA 0.186 45.339 45.100 0.089 0.000 0.627 246 G HN 0.759 nan 8.290 nan 0.000 0.501 247 D N -0.578 119.897 120.400 0.125 0.000 2.780 247 D HA 0.627 5.266 4.640 -0.002 0.000 0.242 247 D C 0.536 176.941 176.300 0.175 0.000 1.135 247 D CA -1.103 52.968 54.000 0.119 0.000 0.859 247 D CB 1.336 42.188 40.800 0.086 0.000 1.530 247 D HN -0.101 nan 8.370 nan 0.000 0.493 248 Q N 0.195 120.084 119.800 0.150 0.000 2.515 248 Q HA -0.000 4.339 4.340 -0.002 0.000 0.212 248 Q C -0.006 176.150 176.000 0.260 0.000 0.970 248 Q CA 0.543 56.466 55.803 0.199 0.000 0.941 248 Q CB -0.037 28.775 28.738 0.123 0.000 0.998 248 Q HN 0.444 nan 8.270 nan 0.000 0.518 249 K N 1.849 122.356 120.400 0.178 0.000 2.316 249 K HA 0.043 4.362 4.320 -0.002 0.000 0.289 249 K C -0.492 176.121 176.600 0.022 0.000 1.070 249 K CA -0.164 56.182 56.287 0.099 0.000 0.928 249 K CB 0.351 32.879 32.500 0.047 0.000 1.039 249 K HN 0.207 nan 8.250 nan 0.000 0.480 250 Q N 2.066 121.787 119.800 -0.131 0.000 2.230 250 Q HA 0.391 4.730 4.340 -0.002 0.000 0.248 250 Q C -0.940 174.855 176.000 -0.342 0.000 0.915 250 Q CA -0.972 54.495 55.803 -0.560 0.000 0.900 250 Q CB 1.641 29.862 28.738 -0.862 0.000 1.229 250 Q HN 0.226 nan 8.270 nan 0.000 0.439 251 V N 2.043 121.743 119.914 -0.358 0.000 2.513 251 V HA 0.309 4.428 4.120 -0.002 0.000 0.299 251 V C -0.396 175.470 176.094 -0.379 0.000 1.035 251 V CA -0.842 61.285 62.300 -0.288 0.000 0.889 251 V CB 1.322 33.039 31.823 -0.177 0.000 0.988 251 V HN 0.916 nan 8.190 nan 0.000 0.440 252 Q N 3.651 123.230 119.800 -0.368 0.000 2.256 252 Q HA 0.444 4.783 4.340 -0.002 0.000 0.257 252 Q C -1.328 174.422 176.000 -0.417 0.000 0.936 252 Q CA -0.599 55.023 55.803 -0.302 0.000 0.903 252 Q CB 1.273 29.903 28.738 -0.180 0.000 1.263 252 Q HN 0.844 nan 8.270 nan 0.000 0.440 253 H N 1.805 120.828 119.070 -0.078 0.000 2.547 253 H HA 0.392 4.947 4.556 -0.002 0.000 0.342 253 H C -0.619 174.702 175.328 -0.012 0.000 1.048 253 H CA -0.468 55.562 56.048 -0.030 0.000 1.204 253 H CB 1.857 31.610 29.762 -0.014 0.000 1.493 253 H HN 0.879 nan 8.280 nan 0.000 0.511 254 A N 1.848 124.732 122.820 0.106 0.000 2.565 254 A HA 0.033 4.352 4.320 -0.002 0.000 0.237 254 A C 0.604 178.256 177.584 0.114 0.000 1.053 254 A CA 0.063 52.151 52.037 0.085 0.000 0.755 254 A CB -0.109 18.936 19.000 0.076 0.000 0.980 254 A HN 0.826 nan 8.150 nan 0.000 0.506 255 C N 5.391 124.742 119.300 0.084 0.000 3.290 255 C HA 0.479 4.938 4.460 -0.002 0.000 0.206 255 C C -1.324 173.698 174.990 0.053 0.000 1.639 255 C CA -0.744 58.330 59.018 0.092 0.000 1.408 255 C CB 0.080 27.900 27.740 0.135 0.000 2.197 255 C HN 0.778 nan 8.230 nan 0.000 0.508 256 P HA 0.071 nan 4.420 nan 0.000 0.240 256 P C 0.354 177.709 177.300 0.092 0.000 1.190 256 P CA 1.042 64.186 63.100 0.072 0.000 0.781 256 P CB 0.194 31.952 31.700 0.096 0.000 0.931 257 T N -4.002 110.611 114.554 0.098 0.000 2.906 257 T HA 0.574 4.923 4.350 -0.002 0.000 0.295 257 T C -3.287 171.431 174.700 0.029 0.000 1.061 257 T CA -2.848 59.278 62.100 0.044 0.000 1.000 257 T CB 1.629 70.669 68.868 0.287 0.000 1.103 257 T HN -0.311 nan 8.240 nan 0.000 0.486 258 P HA 0.231 nan 4.420 nan 0.000 0.266 258 P C -0.142 177.309 177.300 0.251 0.000 1.215 258 P CA -0.335 62.794 63.100 0.049 0.000 0.763 258 P CB 0.113 31.794 31.700 -0.032 0.000 0.806 259 L N 3.838 125.162 121.223 0.169 0.000 2.506 259 L HA 0.108 4.447 4.340 -0.002 0.000 0.281 259 L C 0.668 177.625 176.870 0.146 0.000 1.228 259 L CA 0.164 55.074 54.840 0.116 0.000 0.850 259 L CB -0.311 41.758 42.059 0.016 0.000 1.110 259 L HN 0.283 nan 8.230 nan 0.000 0.496 260 I N 2.569 123.203 120.570 0.107 0.000 2.306 260 I HA 0.343 4.513 4.170 -0.002 0.000 0.288 260 I C 0.327 176.476 176.117 0.053 0.000 1.036 260 I CA 0.063 61.442 61.300 0.131 0.000 1.221 260 I CB 1.231 39.314 38.000 0.140 0.000 1.385 260 I HN 0.647 nan 8.210 nan 0.000 0.472 261 A N 8.052 130.914 122.820 0.069 0.000 2.260 261 A HA 0.720 5.039 4.320 -0.002 0.000 0.308 261 A C -0.381 177.247 177.584 0.074 0.000 1.254 261 A CA -0.434 51.619 52.037 0.027 0.000 0.874 261 A CB 0.274 19.282 19.000 0.013 0.000 1.153 261 A HN 0.711 nan 8.150 nan 0.000 0.527 262 L N 4.564 125.816 121.223 0.048 0.000 2.277 262 L HA 0.337 4.676 4.340 -0.002 0.000 0.284 262 L C -0.656 176.279 176.870 0.108 0.000 1.028 262 L CA -0.544 54.350 54.840 0.090 0.000 0.835 262 L CB 0.928 43.033 42.059 0.076 0.000 1.215 262 L HN 0.514 nan 8.230 nan 0.000 0.425 263 I N 2.982 123.614 120.570 0.104 0.000 2.287 263 I HA 0.128 4.297 4.170 -0.002 0.000 0.290 263 I C 0.286 176.464 176.117 0.102 0.000 1.069 263 I CA -0.110 61.247 61.300 0.095 0.000 1.237 263 I CB 0.433 38.475 38.000 0.070 0.000 1.418 263 I HN 0.538 nan 8.210 nan 0.000 0.481 264 N N 5.308 124.072 118.700 0.106 0.000 2.402 264 N HA 0.051 4.790 4.740 -0.002 0.000 0.252 264 N C 0.973 176.531 175.510 0.079 0.000 1.118 264 N CA -0.068 53.041 53.050 0.098 0.000 0.945 264 N CB 0.731 39.278 38.487 0.100 0.000 1.147 264 N HN 0.248 nan 8.380 nan 0.000 0.495 265 R N 1.790 122.335 120.500 0.075 0.000 2.280 265 R HA 0.067 4.406 4.340 -0.002 0.000 0.207 265 R C 0.250 176.580 176.300 0.049 0.000 1.043 265 R CA 0.507 56.643 56.100 0.059 0.000 1.006 265 R CB 0.028 30.361 30.300 0.056 0.000 0.885 265 R HN 0.549 nan 8.270 nan 0.000 0.467 266 D N -0.224 120.205 120.400 0.050 0.000 2.403 266 D HA -0.076 4.563 4.640 -0.002 0.000 0.227 266 D C 0.301 176.624 176.300 0.038 0.000 0.995 266 D CA 0.696 54.720 54.000 0.040 0.000 0.928 266 D CB 0.110 40.933 40.800 0.038 0.000 0.887 266 D HN 0.171 nan 8.370 nan 0.000 0.529 267 N N -1.196 117.531 118.700 0.045 0.000 2.210 267 N HA 0.102 4.841 4.740 -0.002 0.000 0.203 267 N C 1.409 176.945 175.510 0.043 0.000 1.175 267 N CA 0.731 53.807 53.050 0.044 0.000 0.894 267 N CB 1.275 39.795 38.487 0.055 0.000 1.041 267 N HN 0.143 nan 8.380 nan 0.000 0.506 268 G N 0.945 109.769 108.800 0.041 0.000 2.184 268 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.264 268 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.264 268 G C 0.438 175.364 174.900 0.043 0.000 0.975 268 G CA 0.344 45.467 45.100 0.038 0.000 0.642 268 G HN 0.631 nan 8.290 nan 0.000 0.536 269 A N 0.175 123.026 122.820 0.053 0.000 2.632 269 A HA 0.442 4.761 4.320 -0.002 0.000 0.231 269 A C 1.362 178.975 177.584 0.047 0.000 1.027 269 A CA 1.487 53.559 52.037 0.059 0.000 0.759 269 A CB 0.084 19.128 19.000 0.072 0.000 0.939 269 A HN 2.009 nan 8.150 nan 0.000 0.505 270 G N 0.453 109.279 108.800 0.044 0.000 2.444 270 G HA2 0.478 4.437 3.960 -0.002 0.000 0.268 270 G HA3 0.478 4.437 3.960 -0.002 0.000 0.268 270 G C -0.048 174.869 174.900 0.028 0.000 1.203 270 G CA -0.443 44.676 45.100 0.032 0.000 0.835 270 G HN 1.080 nan 8.290 nan 0.000 0.543 271 V N 3.862 123.788 119.914 0.021 0.000 2.540 271 V HA 0.086 4.205 4.120 -0.002 0.000 0.297 271 V C -1.315 174.786 176.094 0.012 0.000 1.024 271 V CA -0.977 61.332 62.300 0.015 0.000 1.105 271 V CB 0.462 32.291 31.823 0.009 0.000 0.938 271 V HN 0.632 nan 8.190 nan 0.000 0.482 272 P HA 0.199 nan 4.420 nan 0.000 0.272 272 P C -0.800 176.509 177.300 0.015 0.000 1.230 272 P CA -0.348 62.757 63.100 0.008 0.000 0.788 272 P CB 0.502 32.203 31.700 0.002 0.000 0.949 273 D N 0.764 121.174 120.400 0.017 0.000 2.373 273 D HA 0.266 4.905 4.640 -0.002 0.000 0.227 273 D C -1.044 175.287 176.300 0.051 0.000 1.091 273 D CA -0.522 53.492 54.000 0.024 0.000 0.840 273 D CB 0.153 40.954 40.800 0.001 0.000 1.060 273 D HN -0.082 nan 8.370 nan 0.000 0.502 274 V N 3.916 123.879 119.914 0.083 0.000 2.370 274 V HA 0.709 4.828 4.120 -0.002 0.000 0.283 274 V C 1.290 177.508 176.094 0.207 0.000 1.023 274 V CA -0.660 61.735 62.300 0.159 0.000 0.857 274 V CB 1.188 33.113 31.823 0.171 0.000 0.985 274 V HN 0.661 nan 8.190 nan 0.000 0.443 275 G N 3.721 112.678 108.800 0.261 0.000 2.557 275 G HA2 0.552 4.511 3.960 -0.002 0.000 0.292 275 G HA3 0.552 4.511 3.960 -0.002 0.000 0.292 275 G C -0.271 174.855 174.900 0.377 0.000 1.237 275 G CA -0.532 44.716 45.100 0.247 0.000 0.978 275 G HN 0.847 nan 8.290 nan 0.000 0.498 276 E N -1.095 119.244 120.200 0.231 0.000 2.248 276 E HA 0.436 4.785 4.350 -0.002 0.000 0.272 276 E C -0.892 175.572 176.600 -0.227 0.000 1.008 276 E CA -0.984 55.492 56.400 0.127 0.000 0.856 276 E CB 1.767 31.538 29.700 0.119 0.000 1.120 276 E HN 0.234 nan 8.360 nan 0.000 0.397 277 L N 3.921 124.508 121.223 -1.060 0.000 2.342 277 L HA 0.230 4.569 4.340 -0.002 0.000 0.285 277 L C -0.790 175.787 176.870 -0.489 0.000 1.095 277 L CA 0.022 54.325 54.840 -0.895 0.000 0.843 277 L CB -0.154 41.049 42.059 -1.426 0.000 1.201 277 L HN 0.618 nan 8.230 nan 0.000 0.445 278 L N 3.977 125.116 121.223 -0.139 0.000 2.476 278 L HA 0.204 4.543 4.340 -0.002 0.000 0.255 278 L C 0.749 177.754 176.870 0.225 0.000 1.218 278 L CA -0.654 54.203 54.840 0.027 0.000 0.819 278 L CB 0.100 42.198 42.059 0.064 0.000 1.119 278 L HN 0.623 nan 8.230 nan 0.000 0.485 279 N N -0.327 118.479 118.700 0.177 0.000 2.416 279 N HA -0.006 4.733 4.740 -0.002 0.000 0.246 279 N C -0.667 174.949 175.510 0.177 0.000 1.260 279 N CA -0.071 53.096 53.050 0.195 0.000 0.897 279 N CB 0.254 38.775 38.487 0.056 0.000 1.110 279 N HN 0.346 nan 8.380 nan 0.000 0.439 280 Y N 0.403 120.535 120.300 -0.280 0.000 2.304 280 Y HA 0.210 4.759 4.550 -0.002 0.000 0.328 280 Y C -0.475 175.215 175.900 -0.351 0.000 1.123 280 Y CA -0.571 57.120 58.100 -0.682 0.000 1.218 280 Y CB 0.809 38.303 38.460 -1.611 0.000 1.207 280 Y HN 0.391 nan 8.280 nan 0.000 0.495 281 D N 4.777 124.659 120.400 -0.863 0.000 2.375 281 D HA 0.340 4.979 4.640 -0.002 0.000 0.259 281 D C 0.441 176.237 176.300 -0.839 0.000 1.235 281 D CA 0.128 53.720 54.000 -0.680 0.000 0.924 281 D CB 1.206 41.813 40.800 -0.323 0.000 1.143 281 D HN 0.771 nan 8.370 nan 0.000 0.529 282 A N 3.001 125.247 122.820 -0.957 0.000 1.948 282 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 282 A C 1.611 179.035 177.584 -0.266 0.000 1.177 282 A CA 1.411 53.098 52.037 -0.583 0.000 0.636 282 A CB -0.101 18.776 19.000 -0.206 0.000 0.815 282 A HN 0.478 nan 8.150 nan 0.000 0.449 283 D N -1.370 118.898 120.400 -0.220 0.000 2.325 283 D HA 0.042 4.681 4.640 -0.002 0.000 0.234 283 D C 0.316 176.553 176.300 -0.106 0.000 1.122 283 D CA 0.211 54.141 54.000 -0.118 0.000 0.850 283 D CB -0.339 40.407 40.800 -0.090 0.000 0.921 283 D HN 0.395 nan 8.370 nan 0.000 0.513 284 N N -0.314 118.299 118.700 -0.144 0.000 2.545 284 N HA 0.040 4.779 4.740 -0.002 0.000 0.283 284 N C -1.587 173.863 175.510 -0.100 0.000 1.596 284 N CA -0.193 52.796 53.050 -0.102 0.000 0.862 284 N CB 0.594 39.020 38.487 -0.102 0.000 1.422 284 N HN -0.240 nan 8.380 nan 0.000 0.489 285 V N 1.985 121.837 119.914 -0.103 0.000 2.405 285 V HA 0.261 4.380 4.120 -0.002 0.000 0.264 285 V C 0.037 176.026 176.094 -0.175 0.000 1.048 285 V CA -0.316 61.898 62.300 -0.143 0.000 0.966 285 V CB 0.947 32.673 31.823 -0.160 0.000 1.015 285 V HN 0.227 nan 8.190 nan 0.000 0.477 286 Q N 4.134 123.855 119.800 -0.133 0.000 2.389 286 Q HA 0.262 4.601 4.340 -0.002 0.000 0.244 286 Q C -0.305 175.619 176.000 -0.127 0.000 1.056 286 Q CA -0.179 55.584 55.803 -0.067 0.000 0.908 286 Q CB 0.435 29.166 28.738 -0.012 0.000 1.273 286 Q HN 0.726 nan 8.270 nan 0.000 0.471 287 H N 1.076 120.176 119.070 0.049 0.000 2.722 287 H HA 0.162 4.717 4.556 -0.002 0.000 0.328 287 H C 1.101 176.475 175.328 0.075 0.000 1.067 287 H CA 0.006 56.089 56.048 0.059 0.000 1.447 287 H CB 1.132 30.917 29.762 0.039 0.000 1.469 287 H HN 0.370 nan 8.280 nan 0.000 0.544 288 R N 1.810 122.429 120.500 0.198 0.000 2.112 288 R HA 0.009 4.348 4.340 -0.002 0.000 0.216 288 R C -0.360 176.091 176.300 0.252 0.000 1.080 288 R CA 0.682 56.888 56.100 0.176 0.000 0.996 288 R CB 0.431 30.814 30.300 0.138 0.000 0.902 288 R HN 0.528 nan 8.270 nan 0.000 0.449 289 Y N 0.782 121.147 120.300 0.108 0.000 2.361 289 Y HA 0.307 4.856 4.550 -0.002 0.000 0.328 289 Y C -1.350 174.605 175.900 0.091 0.000 1.044 289 Y CA -1.643 56.505 58.100 0.080 0.000 1.085 289 Y CB 1.312 39.808 38.460 0.059 0.000 1.194 289 Y HN -0.303 nan 8.280 nan 0.000 0.438 290 K N 8.484 128.728 120.400 -0.260 0.000 2.540 290 K HA 0.442 4.761 4.320 -0.002 0.000 0.218 290 K C -2.643 173.627 176.600 -0.550 0.000 1.017 290 K CA -1.870 54.184 56.287 -0.388 0.000 1.029 290 K CB 0.609 32.848 32.500 -0.434 0.000 1.348 290 K HN 0.448 nan 8.250 nan 0.000 0.508 291 P HA -0.046 nan 4.420 nan 0.000 0.267 291 P C -0.895 176.251 177.300 -0.256 0.000 1.200 291 P CA -0.016 62.754 63.100 -0.550 0.000 0.772 291 P CB 0.552 31.989 31.700 -0.439 0.000 0.855 292 Q N 0.862 120.570 119.800 -0.153 0.000 2.428 292 Q HA 0.368 4.707 4.340 -0.002 0.000 0.276 292 Q C 0.333 176.275 176.000 -0.098 0.000 1.059 292 Q CA -0.026 55.715 55.803 -0.104 0.000 0.923 292 Q CB -0.230 28.472 28.738 -0.061 0.000 1.283 292 Q HN 0.573 nan 8.270 nan 0.000 0.447 293 A N 1.533 124.296 122.820 -0.096 0.000 2.322 293 A HA 0.198 4.517 4.320 -0.002 0.000 0.269 293 A C -0.188 177.343 177.584 -0.088 0.000 1.094 293 A CA -0.612 51.364 52.037 -0.102 0.000 0.807 293 A CB 0.452 19.369 19.000 -0.139 0.000 1.047 293 A HN 0.742 nan 8.150 nan 0.000 0.487 294 Q N 1.467 121.216 119.800 -0.085 0.000 2.310 294 Q HA 0.074 4.413 4.340 -0.002 0.000 0.315 294 Q C -1.920 174.031 176.000 -0.081 0.000 1.081 294 Q CA -0.976 54.785 55.803 -0.070 0.000 0.981 294 Q CB 0.305 29.004 28.738 -0.064 0.000 1.184 294 Q HN 0.508 nan 8.270 nan 0.000 0.389 295 P HA 0.064 nan 4.420 nan 0.000 0.271 295 P C -1.066 176.216 177.300 -0.031 0.000 1.220 295 P CA 0.562 63.637 63.100 -0.040 0.000 0.768 295 P CB 0.443 32.131 31.700 -0.019 0.000 0.848 296 L N 2.711 123.922 121.223 -0.019 0.000 2.371 296 L HA 0.614 4.953 4.340 -0.002 0.000 0.262 296 L C 0.366 177.341 176.870 0.175 0.000 1.006 296 L CA -1.062 53.810 54.840 0.054 0.000 0.818 296 L CB 2.900 44.912 42.059 -0.078 0.000 1.354 296 L HN 0.334 nan 8.230 nan 0.000 0.415 297 R N 1.951 122.575 120.500 0.207 0.000 2.439 297 R HA 0.506 4.845 4.340 -0.002 0.000 0.310 297 R C -1.223 175.127 176.300 0.084 0.000 0.955 297 R CA -0.784 55.399 56.100 0.138 0.000 0.853 297 R CB 1.613 31.945 30.300 0.053 0.000 1.171 297 R HN 0.517 nan 8.270 nan 0.000 0.449 298 L N 6.654 127.849 121.223 -0.048 0.000 2.513 298 L HA 0.106 4.445 4.340 -0.002 0.000 0.272 298 L C 0.576 177.301 176.870 -0.242 0.000 1.187 298 L CA 0.625 55.222 54.840 -0.405 0.000 0.895 298 L CB 0.793 42.620 42.059 -0.387 0.000 1.147 298 L HN 0.914 nan 8.230 nan 0.000 0.483 299 I N 4.415 124.825 120.570 -0.267 0.000 4.124 299 I HA 0.290 4.459 4.170 -0.002 0.000 0.311 299 I C -0.042 175.970 176.117 -0.175 0.000 1.259 299 I CA 0.257 61.457 61.300 -0.167 0.000 1.315 299 I CB 0.576 38.510 38.000 -0.110 0.000 1.223 299 I HN 0.470 nan 8.210 nan 0.000 0.441 300 I N 3.130 123.574 120.570 -0.211 0.000 2.495 300 I HA 0.314 4.483 4.170 -0.002 0.000 0.277 300 I C -2.078 173.905 176.117 -0.223 0.000 1.045 300 I CA -1.630 59.559 61.300 -0.184 0.000 1.135 300 I CB 1.512 39.428 38.000 -0.140 0.000 1.241 300 I HN -0.139 nan 8.210 nan 0.000 0.469 301 P HA -0.196 nan 4.420 nan 0.000 0.215 301 P C 1.521 178.651 177.300 -0.283 0.000 1.157 301 P CA 1.471 64.416 63.100 -0.258 0.000 0.868 301 P CB 0.027 31.629 31.700 -0.164 0.000 0.788 302 R N -0.169 120.236 120.500 -0.158 0.000 2.200 302 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 302 R C 1.611 177.865 176.300 -0.077 0.000 1.127 302 R CA 1.400 57.453 56.100 -0.079 0.000 0.989 302 R CB -1.242 29.083 30.300 0.042 0.000 0.869 302 R HN 0.232 nan 8.270 nan 0.000 0.459 303 L N 0.299 121.470 121.223 -0.087 0.000 2.693 303 L HA 0.193 4.532 4.340 -0.002 0.000 0.235 303 L C -0.118 176.850 176.870 0.164 0.000 1.127 303 L CA -0.234 54.643 54.840 0.062 0.000 0.914 303 L CB -0.260 41.818 42.059 0.032 0.000 1.193 303 L HN 0.386 nan 8.230 nan 0.000 0.502 304 H N -0.278 118.782 119.070 -0.017 0.000 2.770 304 H HA -0.168 4.387 4.556 -0.002 0.000 0.309 304 H C 0.145 175.485 175.328 0.019 0.000 1.206 304 H CA 0.269 56.328 56.048 0.019 0.000 1.147 304 H CB -1.556 28.309 29.762 0.172 0.000 1.422 304 H HN 0.274 nan 8.280 nan 0.000 0.420 305 L N 1.317 122.477 121.223 -0.104 0.000 2.275 305 L HA 0.369 4.708 4.340 -0.002 0.000 0.288 305 L C -0.314 176.427 176.870 -0.214 0.000 1.046 305 L CA -0.504 54.313 54.840 -0.039 0.000 0.805 305 L CB 0.663 42.685 42.059 -0.062 0.000 1.193 305 L HN 0.056 nan 8.230 nan 0.000 0.426 306 Y N 2.513 122.811 120.300 -0.003 0.000 2.524 306 Y HA 0.454 5.003 4.550 -0.002 0.000 0.344 306 Y C 0.072 175.960 175.900 -0.021 0.000 1.012 306 Y CA -0.876 57.215 58.100 -0.015 0.000 1.068 306 Y CB 2.026 40.476 38.460 -0.016 0.000 1.249 306 Y HN 0.210 nan 8.280 nan 0.000 0.468 307 V N 1.205 121.191 119.914 0.122 0.000 2.509 307 V HA 0.684 4.803 4.120 -0.002 0.000 0.284 307 V C 0.187 176.329 176.094 0.080 0.000 1.047 307 V CA -1.217 61.128 62.300 0.074 0.000 0.952 307 V CB 0.821 32.663 31.823 0.032 0.000 0.988 307 V HN 0.877 nan 8.190 nan 0.000 0.469 308 A N 3.450 126.298 122.820 0.047 0.000 2.350 308 A HA 0.415 4.734 4.320 -0.002 0.000 0.293 308 A C 0.152 177.746 177.584 0.017 0.000 1.231 308 A CA -0.450 51.600 52.037 0.023 0.000 0.883 308 A CB -0.325 18.679 19.000 0.006 0.000 1.133 308 A HN 0.871 nan 8.150 nan 0.000 0.533 309 D N 0.000 120.410 120.400 0.016 0.000 6.856 309 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 309 D CA 0.000 54.007 54.000 0.011 0.000 0.868 309 D CB 0.000 40.808 40.800 0.013 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683