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 2i05_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 0.000 176.340 176.300 0.067 0.000 2.045 5 D CA 0.000 54.031 54.000 0.051 0.000 0.868 5 D CB 0.000 40.825 40.800 0.041 0.000 0.688 6 L N 1.507 122.790 121.223 0.100 0.000 1.989 6 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 6 L C 2.496 179.466 176.870 0.167 0.000 1.071 6 L CA 1.480 56.411 54.840 0.151 0.000 0.749 6 L CB -0.840 41.332 42.059 0.187 0.000 0.890 6 L HN 0.000 nan 8.230 nan 0.000 0.431 7 V N 0.159 120.153 119.914 0.133 0.000 2.363 7 V HA -0.356 3.763 4.120 -0.001 0.000 0.254 7 V C 2.358 178.388 176.094 -0.108 0.000 1.074 7 V CA 2.146 64.361 62.300 -0.143 0.000 1.069 7 V CB -0.684 30.908 31.823 -0.385 0.000 0.659 7 V HN 0.463 nan 8.190 nan 0.000 0.455 8 D N -0.306 120.080 120.400 -0.023 0.000 2.144 8 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 8 D C 2.432 178.749 176.300 0.028 0.000 0.978 8 D CA 1.111 55.108 54.000 -0.005 0.000 0.833 8 D CB -0.112 40.696 40.800 0.013 0.000 0.961 8 D HN 0.333 nan 8.370 nan 0.000 0.470 9 R N -0.278 120.258 120.500 0.061 0.000 2.115 9 R HA -0.058 4.281 4.340 -0.001 0.000 0.226 9 R C 2.164 178.545 176.300 0.135 0.000 1.100 9 R CA 0.129 56.285 56.100 0.094 0.000 0.980 9 R CB -0.344 30.021 30.300 0.109 0.000 0.875 9 R HN 0.213 nan 8.270 nan 0.000 0.445 10 L N 1.885 123.180 121.223 0.119 0.000 1.970 10 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 10 L C 1.668 178.639 176.870 0.169 0.000 1.071 10 L CA 1.889 56.820 54.840 0.152 0.000 0.751 10 L CB -0.752 41.249 42.059 -0.097 0.000 0.889 10 L HN 0.095 nan 8.230 nan 0.000 0.432 11 N N -1.023 117.705 118.700 0.047 0.000 2.058 11 N HA -0.163 4.576 4.740 -0.001 0.000 0.191 11 N C 1.729 177.295 175.510 0.094 0.000 1.037 11 N CA 1.986 55.078 53.050 0.069 0.000 0.848 11 N CB -0.703 37.791 38.487 0.012 0.000 1.021 11 N HN 0.411 nan 8.380 nan 0.000 0.422 12 T N 1.166 115.757 114.554 0.063 0.000 2.592 12 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 12 T C 1.909 176.627 174.700 0.031 0.000 1.060 12 T CA 2.328 64.454 62.100 0.043 0.000 1.167 12 T CB -0.725 68.169 68.868 0.044 0.000 0.863 12 T HN 0.383 nan 8.240 nan 0.000 0.431 13 T N 1.603 116.200 114.554 0.071 0.000 2.684 13 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 13 T C 1.568 176.219 174.700 -0.081 0.000 1.036 13 T CA 1.294 63.420 62.100 0.042 0.000 1.148 13 T CB -0.591 68.383 68.868 0.177 0.000 0.863 13 T HN 0.362 nan 8.240 nan 0.000 0.436 14 F N 2.505 122.308 119.950 -0.245 0.000 2.051 14 F HA -0.093 4.433 4.527 -0.001 0.000 0.296 14 F C 2.383 178.049 175.800 -0.224 0.000 1.122 14 F CA 1.259 58.987 58.000 -0.454 0.000 1.201 14 F CB -0.163 38.498 39.000 -0.565 0.000 0.978 14 F HN -0.173 nan 8.300 nan 0.000 0.472 15 R N 0.745 121.154 120.500 -0.151 0.000 2.117 15 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 15 R C 2.245 178.405 176.300 -0.233 0.000 1.143 15 R CA 1.634 57.628 56.100 -0.177 0.000 0.968 15 R CB -1.132 29.159 30.300 -0.015 0.000 0.863 15 R HN 0.508 nan 8.270 nan 0.000 0.444 16 Q N -0.731 118.958 119.800 -0.186 0.000 2.016 16 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 16 Q C 2.064 177.936 176.000 -0.213 0.000 0.978 16 Q CA 1.509 57.227 55.803 -0.142 0.000 0.833 16 Q CB -0.144 28.541 28.738 -0.088 0.000 0.895 16 Q HN 0.297 nan 8.270 nan 0.000 0.427 17 M N 1.100 120.510 119.600 -0.316 0.000 2.082 17 M HA -0.265 4.214 4.480 -0.001 0.000 0.258 17 M C 1.979 178.066 176.300 -0.354 0.000 1.069 17 M CA 2.257 57.353 55.300 -0.340 0.000 1.102 17 M CB -0.349 32.009 32.600 -0.402 0.000 1.336 17 M HN 0.239 nan 8.290 nan 0.000 0.404 18 E N -0.742 119.141 120.200 -0.529 0.000 2.077 18 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 18 E C 2.026 178.507 176.600 -0.199 0.000 0.989 18 E CA 1.058 57.223 56.400 -0.392 0.000 0.800 18 E CB -0.674 28.730 29.700 -0.493 0.000 0.746 18 E HN 0.474 nan 8.360 nan 0.000 0.452 19 Q N 0.765 120.467 119.800 -0.165 0.000 2.096 19 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 19 Q C 2.079 178.053 176.000 -0.043 0.000 0.982 19 Q CA 1.706 57.461 55.803 -0.080 0.000 0.850 19 Q CB -0.102 28.604 28.738 -0.053 0.000 0.901 19 Q HN 0.430 nan 8.270 nan 0.000 0.422 20 E N 0.097 120.276 120.200 -0.035 0.000 2.077 20 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 20 E C 2.069 178.647 176.600 -0.036 0.000 0.989 20 E CA 0.353 56.776 56.400 0.039 0.000 0.800 20 E CB -0.342 29.429 29.700 0.118 0.000 0.746 20 E HN 0.218 nan 8.360 nan 0.000 0.452 21 L N 0.983 122.155 121.223 -0.084 0.000 2.103 21 L HA -0.227 4.113 4.340 -0.001 0.000 0.215 21 L C 2.324 179.211 176.870 0.027 0.000 1.080 21 L CA 1.914 56.729 54.840 -0.041 0.000 0.764 21 L CB -1.607 40.426 42.059 -0.043 0.000 0.890 21 L HN 0.072 nan 8.230 nan 0.000 0.435 22 A N -0.479 122.333 122.820 -0.014 0.000 1.840 22 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 22 A C 2.309 179.850 177.584 -0.072 0.000 1.198 22 A CA 1.386 53.410 52.037 -0.022 0.000 0.608 22 A CB -0.614 18.370 19.000 -0.027 0.000 0.839 22 A HN 0.341 nan 8.150 nan 0.000 0.443 23 I N -1.306 119.214 120.570 -0.083 0.000 2.194 23 I HA -0.297 3.872 4.170 -0.001 0.000 0.246 23 I C 2.374 178.289 176.117 -0.335 0.000 1.093 23 I CA 1.910 63.096 61.300 -0.190 0.000 1.355 23 I CB -0.405 37.570 38.000 -0.043 0.000 1.046 23 I HN 0.485 nan 8.210 nan 0.000 0.413 24 F N 1.882 121.589 119.950 -0.406 0.000 2.075 24 F HA -0.245 4.281 4.527 -0.002 0.000 0.297 24 F C 2.503 178.146 175.800 -0.263 0.000 1.113 24 F CA 1.451 59.148 58.000 -0.506 0.000 1.218 24 F CB -0.657 37.963 39.000 -0.633 0.000 0.984 24 F HN 0.011 nan 8.300 nan 0.000 0.472 25 A N 0.893 123.524 122.820 -0.316 0.000 1.917 25 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 25 A C 2.491 179.916 177.584 -0.264 0.000 1.182 25 A CA 2.431 54.296 52.037 -0.287 0.000 0.633 25 A CB -1.751 17.234 19.000 -0.025 0.000 0.819 25 A HN 0.648 nan 8.150 nan 0.000 0.448 26 A N -0.798 121.888 122.820 -0.223 0.000 1.884 26 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 26 A C 2.079 179.604 177.584 -0.099 0.000 1.197 26 A CA 2.155 54.093 52.037 -0.166 0.000 0.637 26 A CB -1.058 17.818 19.000 -0.207 0.000 0.827 26 A HN 0.667 nan 8.150 nan 0.000 0.450 27 H N -0.419 118.546 119.070 -0.174 0.000 2.293 27 H HA -0.048 4.507 4.556 -0.001 0.000 0.300 27 H C 2.160 177.356 175.328 -0.220 0.000 1.082 27 H CA 1.512 57.472 56.048 -0.147 0.000 1.308 27 H CB -0.816 28.868 29.762 -0.131 0.000 1.375 27 H HN 0.418 nan 8.280 nan 0.000 0.495 28 L N 0.733 121.723 121.223 -0.389 0.000 2.013 28 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 28 L C 2.402 179.097 176.870 -0.291 0.000 1.073 28 L CA 1.465 55.935 54.840 -0.617 0.000 0.753 28 L CB -0.437 41.103 42.059 -0.866 0.000 0.890 28 L HN 0.337 nan 8.230 nan 0.000 0.432 29 E N -0.472 119.657 120.200 -0.119 0.000 2.233 29 E HA -0.310 4.039 4.350 -0.001 0.000 0.199 29 E C 2.046 178.703 176.600 0.094 0.000 1.004 29 E CA 1.336 57.758 56.400 0.036 0.000 0.819 29 E CB -0.103 29.606 29.700 0.015 0.000 0.738 29 E HN 0.632 nan 8.360 nan 0.000 0.478 30 Q N -0.597 119.254 119.800 0.086 0.000 2.424 30 Q HA 0.023 4.362 4.340 -0.001 0.000 0.204 30 Q C 0.138 176.184 176.000 0.077 0.000 0.933 30 Q CA 0.116 55.965 55.803 0.077 0.000 0.929 30 Q CB 0.242 29.014 28.738 0.057 0.000 1.037 30 Q HN 0.329 nan 8.270 nan 0.000 0.511 31 H N 1.456 120.548 119.070 0.037 0.000 2.551 31 H HA 0.091 4.646 4.556 -0.002 0.000 0.358 31 H C -0.060 175.424 175.328 0.261 0.000 1.151 31 H CA -0.121 55.998 56.048 0.117 0.000 1.374 31 H CB 0.679 30.466 29.762 0.043 0.000 1.473 31 H HN -0.040 nan 8.280 nan 0.000 0.574 32 K N 2.530 123.091 120.400 0.268 0.000 2.368 32 K HA 0.139 4.458 4.320 -0.001 0.000 0.282 32 K C -0.796 175.883 176.600 0.132 0.000 1.035 32 K CA -0.567 55.819 56.287 0.165 0.000 0.973 32 K CB 0.478 33.027 32.500 0.081 0.000 0.957 32 K HN 0.281 nan 8.250 nan 0.000 0.474 33 L N 6.351 127.561 121.223 -0.021 0.000 2.334 33 L HA 0.156 4.495 4.340 -0.001 0.000 0.286 33 L C 0.450 177.218 176.870 -0.170 0.000 1.108 33 L CA 0.035 54.713 54.840 -0.270 0.000 0.875 33 L CB 0.262 42.157 42.059 -0.273 0.000 1.246 33 L HN 0.898 nan 8.230 nan 0.000 0.439 34 L N 4.431 125.564 121.223 -0.149 0.000 2.044 34 L HA 0.061 4.400 4.340 -0.001 0.000 0.205 34 L C 0.022 176.846 176.870 -0.077 0.000 1.075 34 L CA 0.588 55.386 54.840 -0.071 0.000 0.747 34 L CB -0.205 41.840 42.059 -0.024 0.000 0.903 34 L HN 0.384 nan 8.230 nan 0.000 0.435 35 V N -1.003 118.845 119.914 -0.110 0.000 2.752 35 V HA 0.719 4.838 4.120 -0.001 0.000 0.302 35 V C -0.897 175.135 176.094 -0.104 0.000 1.133 35 V CA -0.818 61.437 62.300 -0.075 0.000 0.919 35 V CB 1.525 33.334 31.823 -0.024 0.000 1.026 35 V HN 0.065 nan 8.190 nan 0.000 0.429 36 A N 4.934 127.693 122.820 -0.103 0.000 2.402 36 A HA 0.937 5.257 4.320 -0.001 0.000 0.291 36 A C -0.655 176.845 177.584 -0.141 0.000 1.051 36 A CA -0.707 51.257 52.037 -0.123 0.000 0.716 36 A CB 1.579 20.490 19.000 -0.147 0.000 1.223 36 A HN 0.683 nan 8.150 nan 0.000 0.425 37 R N 1.789 122.180 120.500 -0.181 0.000 2.531 37 R HA 0.505 4.844 4.340 -0.001 0.000 0.293 37 R C -1.001 174.966 176.300 -0.554 0.000 1.124 37 R CA -0.358 55.518 56.100 -0.373 0.000 0.945 37 R CB 1.867 32.003 30.300 -0.272 0.000 1.195 37 R HN 0.875 nan 8.270 nan 0.000 0.433 38 V N -0.366 119.164 119.914 -0.639 0.000 3.046 38 V HA 0.790 4.909 4.120 -0.001 0.000 0.316 38 V C -0.868 174.741 176.094 -0.808 0.000 1.104 38 V CA -0.927 61.011 62.300 -0.603 0.000 1.006 38 V CB 2.240 33.860 31.823 -0.338 0.000 1.058 38 V HN 0.459 nan 8.190 nan 0.000 0.440 39 F N 1.647 121.495 119.950 -0.170 0.000 2.539 39 F HA 0.691 5.218 4.527 -0.002 0.000 0.328 39 F C 0.484 176.256 175.800 -0.047 0.000 1.148 39 F CA -0.332 57.616 58.000 -0.087 0.000 0.940 39 F CB 2.062 40.959 39.000 -0.173 0.000 1.194 39 F HN 0.793 nan 8.300 nan 0.000 0.438 40 S N 3.152 118.966 115.700 0.191 0.000 2.578 40 S HA 0.851 5.321 4.470 -0.001 0.000 0.283 40 S C -0.872 173.809 174.600 0.135 0.000 1.195 40 S CA -0.662 57.606 58.200 0.114 0.000 1.050 40 S CB 1.540 64.811 63.200 0.118 0.000 1.012 40 S HN 0.403 nan 8.310 nan 0.000 0.511 41 L N 2.156 123.438 121.223 0.099 0.000 2.334 41 L HA 0.612 4.951 4.340 -0.001 0.000 0.272 41 L C -2.105 174.804 176.870 0.065 0.000 1.020 41 L CA -1.935 52.968 54.840 0.106 0.000 0.812 41 L CB 0.215 42.344 42.059 0.117 0.000 1.264 41 L HN 0.576 nan 8.230 nan 0.000 0.439 42 P HA 0.050 nan 4.420 nan 0.000 0.266 42 P C -0.630 176.684 177.300 0.025 0.000 1.195 42 P CA -0.435 62.684 63.100 0.032 0.000 0.768 42 P CB 0.277 31.989 31.700 0.020 0.000 0.838 43 E N 1.670 121.882 120.200 0.020 0.000 2.529 43 E HA 0.079 4.428 4.350 -0.001 0.000 0.259 43 E C -0.999 175.608 176.600 0.011 0.000 0.966 43 E CA -0.363 56.047 56.400 0.016 0.000 0.937 43 E CB 0.256 29.966 29.700 0.016 0.000 0.923 43 E HN 0.114 nan 8.360 nan 0.000 0.468 44 V N 5.245 125.164 119.914 0.008 0.000 2.333 44 V HA 0.189 4.308 4.120 -0.001 0.000 0.274 44 V C 0.103 176.197 176.094 -0.001 0.000 1.028 44 V CA -0.774 61.524 62.300 -0.003 0.000 0.851 44 V CB 0.864 32.678 31.823 -0.014 0.000 1.000 44 V HN 0.683 nan 8.190 nan 0.000 0.456 45 K N 3.023 123.423 120.400 0.000 0.000 2.132 45 K HA 0.249 4.568 4.320 -0.001 0.000 0.240 45 K C 1.094 177.693 176.600 -0.001 0.000 1.036 45 K CA -0.277 56.012 56.287 0.004 0.000 0.888 45 K CB 0.413 32.917 32.500 0.007 0.000 1.071 45 K HN 0.370 nan 8.250 nan 0.000 0.502 46 K N 1.430 121.832 120.400 0.004 0.000 2.057 46 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 46 K C 1.484 178.092 176.600 0.013 0.000 1.049 46 K CA 1.807 58.097 56.287 0.006 0.000 0.931 46 K CB -0.080 32.426 32.500 0.011 0.000 0.714 46 K HN 0.737 nan 8.250 nan 0.000 0.440 47 E N 0.402 120.610 120.200 0.013 0.000 2.284 47 E HA -0.236 4.113 4.350 -0.001 0.000 0.200 47 E C -0.006 176.607 176.600 0.021 0.000 1.008 47 E CA 1.654 58.064 56.400 0.016 0.000 0.829 47 E CB -0.190 29.517 29.700 0.011 0.000 0.744 47 E HN 0.458 nan 8.360 nan 0.000 0.491 48 D N 0.086 120.493 120.400 0.012 0.000 2.563 48 D HA 0.054 4.693 4.640 -0.001 0.000 0.237 48 D C 0.900 177.188 176.300 -0.020 0.000 1.282 48 D CA -0.181 53.824 54.000 0.008 0.000 0.816 48 D CB 0.141 40.941 40.800 0.000 0.000 1.066 48 D HN 0.180 nan 8.370 nan 0.000 0.501 49 E N 1.041 121.216 120.200 -0.043 0.000 2.172 49 E HA -0.245 4.104 4.350 -0.001 0.000 0.213 49 E C 0.700 177.109 176.600 -0.318 0.000 1.051 49 E CA 1.573 57.868 56.400 -0.176 0.000 0.860 49 E CB 0.073 29.675 29.700 -0.162 0.000 0.755 49 E HN 0.445 nan 8.360 nan 0.000 0.462 50 H N -0.800 118.267 119.070 -0.004 0.000 2.512 50 H HA 0.228 4.783 4.556 -0.001 0.000 0.276 50 H C -0.312 175.017 175.328 0.002 0.000 1.126 50 H CA -0.404 55.643 56.048 -0.001 0.000 1.060 50 H CB -0.256 29.507 29.762 0.000 0.000 1.646 50 H HN 0.147 nan 8.280 nan 0.000 0.571 51 N N 3.654 122.395 118.700 0.068 0.000 2.395 51 N HA 0.005 4.744 4.740 -0.001 0.000 0.246 51 N C -2.208 173.318 175.510 0.028 0.000 1.246 51 N CA -0.968 52.105 53.050 0.039 0.000 0.879 51 N CB 0.741 39.238 38.487 0.017 0.000 1.098 51 N HN 0.179 nan 8.380 nan 0.000 0.444 52 P HA 0.128 nan 4.420 nan 0.000 0.277 52 P C -1.034 176.273 177.300 0.011 0.000 1.240 52 P CA -0.357 62.758 63.100 0.024 0.000 0.798 52 P CB 0.861 32.581 31.700 0.033 0.000 0.979 53 L N 3.647 124.874 121.223 0.007 0.000 2.321 53 L HA 0.263 4.602 4.340 -0.001 0.000 0.272 53 L C 1.257 178.176 176.870 0.081 0.000 1.050 53 L CA 0.138 54.979 54.840 0.002 0.000 0.893 53 L CB -0.406 41.609 42.059 -0.073 0.000 1.272 53 L HN 0.248 nan 8.230 nan 0.000 0.435 54 N N 1.673 120.403 118.700 0.049 0.000 2.333 54 N HA 0.023 4.762 4.740 -0.001 0.000 0.178 54 N C 0.589 176.079 175.510 -0.034 0.000 1.018 54 N CA 0.367 53.432 53.050 0.024 0.000 0.882 54 N CB 0.338 38.817 38.487 -0.013 0.000 0.984 54 N HN 0.362 nan 8.380 nan 0.000 0.434 55 R N 0.319 120.814 120.500 -0.009 0.000 2.698 55 R HA 0.518 4.857 4.340 -0.001 0.000 0.275 55 R C -1.979 174.303 176.300 -0.031 0.000 1.001 55 R CA -0.382 55.683 56.100 -0.059 0.000 0.896 55 R CB 0.917 31.171 30.300 -0.077 0.000 1.218 55 R HN -0.137 nan 8.270 nan 0.000 0.462 56 I N 2.754 123.280 120.570 -0.074 0.000 2.500 56 I HA 0.306 4.475 4.170 -0.001 0.000 0.286 56 I C -0.373 175.721 176.117 -0.038 0.000 1.063 56 I CA -0.750 60.483 61.300 -0.111 0.000 1.062 56 I CB 2.230 40.034 38.000 -0.326 0.000 1.223 56 I HN 0.562 nan 8.210 nan 0.000 0.435 57 E N 5.542 125.744 120.200 0.003 0.000 2.259 57 E HA 0.370 4.719 4.350 -0.001 0.000 0.281 57 E C -0.605 176.048 176.600 0.087 0.000 1.037 57 E CA -0.341 56.084 56.400 0.040 0.000 0.854 57 E CB 1.990 31.705 29.700 0.025 0.000 1.051 57 E HN 0.435 nan 8.360 nan 0.000 0.409 58 V N 0.740 120.729 119.914 0.126 0.000 2.994 58 V HA 0.594 4.713 4.120 -0.001 0.000 0.318 58 V C -0.399 175.774 176.094 0.132 0.000 1.085 58 V CA -1.023 61.380 62.300 0.170 0.000 0.998 58 V CB 1.826 33.796 31.823 0.245 0.000 1.063 58 V HN 0.538 nan 8.190 nan 0.000 0.447 59 K N 1.556 122.031 120.400 0.125 0.000 2.463 59 K HA 0.407 4.726 4.320 -0.001 0.000 0.255 59 K C -0.588 175.969 176.600 -0.072 0.000 0.942 59 K CA -0.477 55.805 56.287 -0.008 0.000 0.814 59 K CB 1.982 34.428 32.500 -0.091 0.000 1.122 59 K HN 0.933 nan 8.250 nan 0.000 0.425 60 Q N 3.018 122.749 119.800 -0.115 0.000 2.340 60 Q HA 0.148 4.487 4.340 -0.001 0.000 0.249 60 Q C -0.986 174.750 176.000 -0.440 0.000 0.957 60 Q CA -0.191 55.468 55.803 -0.240 0.000 0.882 60 Q CB 0.707 29.378 28.738 -0.112 0.000 1.235 60 Q HN 0.637 nan 8.270 nan 0.000 0.439 61 H N 3.124 122.007 119.070 -0.313 0.000 2.679 61 H HA 0.388 4.943 4.556 -0.001 0.000 0.360 61 H C -0.878 174.298 175.328 -0.253 0.000 1.105 61 H CA -0.529 55.385 56.048 -0.223 0.000 1.196 61 H CB 1.265 30.907 29.762 -0.200 0.000 1.636 61 H HN 0.470 nan 8.280 nan 0.000 0.531 62 L N 0.119 121.304 121.223 -0.063 0.000 2.298 62 L HA 0.473 4.812 4.340 -0.001 0.000 0.268 62 L C 1.596 178.425 176.870 -0.068 0.000 1.010 62 L CA -0.012 54.774 54.840 -0.090 0.000 0.812 62 L CB 0.904 42.914 42.059 -0.082 0.000 1.331 62 L HN 0.919 nan 8.230 nan 0.000 0.450 63 G N 0.118 108.871 108.800 -0.078 0.000 2.667 63 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.379 63 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.379 63 G C 1.010 175.871 174.900 -0.065 0.000 1.236 63 G CA 1.337 46.393 45.100 -0.073 0.000 0.946 63 G HN 0.826 nan 8.290 nan 0.000 0.573 64 N N 0.096 118.770 118.700 -0.044 0.000 2.069 64 N HA -0.170 4.569 4.740 -0.001 0.000 0.191 64 N C 1.923 177.412 175.510 -0.036 0.000 1.031 64 N CA 1.403 54.434 53.050 -0.031 0.000 0.852 64 N CB -0.200 38.276 38.487 -0.018 0.000 1.018 64 N HN 0.564 nan 8.380 nan 0.000 0.423 65 D N 0.691 121.072 120.400 -0.032 0.000 2.117 65 D HA -0.075 4.564 4.640 -0.001 0.000 0.197 65 D C 1.802 178.045 176.300 -0.096 0.000 0.987 65 D CA 1.154 55.132 54.000 -0.037 0.000 0.829 65 D CB -0.180 40.636 40.800 0.026 0.000 0.961 65 D HN 0.268 nan 8.370 nan 0.000 0.460 66 A N 0.195 122.962 122.820 -0.087 0.000 1.940 66 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 66 A C 2.200 179.701 177.584 -0.137 0.000 1.176 66 A CA 1.889 53.840 52.037 -0.143 0.000 0.631 66 A CB -0.727 18.190 19.000 -0.137 0.000 0.814 66 A HN 0.416 nan 8.150 nan 0.000 0.446 67 Q N -0.051 119.699 119.800 -0.083 0.000 2.049 67 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 67 Q C 2.249 178.223 176.000 -0.043 0.000 0.971 67 Q CA 1.854 57.636 55.803 -0.034 0.000 0.833 67 Q CB -0.099 28.647 28.738 0.012 0.000 0.896 67 Q HN 0.702 nan 8.270 nan 0.000 0.434 68 S N 1.075 116.743 115.700 -0.053 0.000 2.382 68 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 68 S C 1.948 176.494 174.600 -0.090 0.000 1.027 68 S CA 0.799 58.969 58.200 -0.050 0.000 0.991 68 S CB -0.358 62.816 63.200 -0.043 0.000 0.823 68 S HN 0.343 nan 8.310 nan 0.000 0.469 69 L N 1.128 122.256 121.223 -0.157 0.000 2.017 69 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 69 L C 2.891 179.634 176.870 -0.211 0.000 1.073 69 L CA 1.401 56.109 54.840 -0.220 0.000 0.745 69 L CB -0.725 41.105 42.059 -0.381 0.000 0.894 69 L HN 0.411 nan 8.230 nan 0.000 0.432 70 A N -0.398 122.279 122.820 -0.237 0.000 1.865 70 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 70 A C 2.044 179.395 177.584 -0.389 0.000 1.191 70 A CA 1.597 53.429 52.037 -0.342 0.000 0.623 70 A CB -0.736 18.114 19.000 -0.250 0.000 0.826 70 A HN 0.299 nan 8.150 nan 0.000 0.444 71 L N -0.728 120.416 121.223 -0.131 0.000 1.994 71 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 71 L C 2.536 179.433 176.870 0.045 0.000 1.071 71 L CA 2.043 56.911 54.840 0.047 0.000 0.745 71 L CB -1.045 41.071 42.059 0.094 0.000 0.892 71 L HN 0.341 nan 8.230 nan 0.000 0.431 72 R N -1.327 119.176 120.500 0.005 0.000 2.134 72 R HA -0.280 4.059 4.340 -0.001 0.000 0.248 72 R C 2.389 178.714 176.300 0.042 0.000 1.143 72 R CA 1.926 58.043 56.100 0.028 0.000 0.957 72 R CB -0.592 29.706 30.300 -0.002 0.000 0.867 72 R HN 0.488 nan 8.270 nan 0.000 0.441 73 H N -0.886 118.088 119.070 -0.160 0.000 2.352 73 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 73 H C 1.461 176.763 175.328 -0.044 0.000 1.097 73 H CA 2.084 58.030 56.048 -0.170 0.000 1.311 73 H CB -0.188 29.366 29.762 -0.347 0.000 1.377 73 H HN 0.155 nan 8.280 nan 0.000 0.504 74 F N 0.335 120.324 119.950 0.064 0.000 2.269 74 F HA -0.022 4.504 4.527 -0.001 0.000 0.301 74 F C 1.977 177.762 175.800 -0.025 0.000 1.082 74 F CA 1.139 59.139 58.000 0.001 0.000 1.360 74 F CB -0.218 38.827 39.000 0.076 0.000 1.041 74 F HN 0.129 nan 8.300 nan 0.000 0.512 75 R N -1.318 119.293 120.500 0.185 0.000 2.388 75 R HA 0.035 4.374 4.340 -0.001 0.000 0.247 75 R C -0.108 176.272 176.300 0.134 0.000 0.931 75 R CA -0.101 56.079 56.100 0.133 0.000 1.082 75 R CB -0.485 29.885 30.300 0.117 0.000 1.135 75 R HN 0.114 nan 8.270 nan 0.000 0.525 76 H N 0.682 119.751 119.070 -0.002 0.000 3.014 76 H HA 0.101 4.656 4.556 -0.002 0.000 0.266 76 H C 0.394 175.730 175.328 0.013 0.000 1.455 76 H CA -0.193 55.859 56.048 0.006 0.000 1.402 76 H CB 0.363 30.082 29.762 -0.071 0.000 1.626 76 H HN -0.035 nan 8.280 nan 0.000 0.520 77 L N 4.268 125.392 121.223 -0.165 0.000 2.731 77 L HA 0.314 4.653 4.340 -0.001 0.000 0.240 77 L C -0.712 175.812 176.870 -0.577 0.000 1.120 77 L CA 0.207 54.903 54.840 -0.241 0.000 0.913 77 L CB -0.370 41.685 42.059 -0.006 0.000 1.213 77 L HN 0.401 nan 8.230 nan 0.000 0.515 78 F N -1.679 118.121 119.950 -0.250 0.000 2.563 78 F HA 0.364 4.890 4.527 -0.002 0.000 0.316 78 F C 1.524 177.225 175.800 -0.166 0.000 1.076 78 F CA -0.777 57.126 58.000 -0.161 0.000 0.921 78 F CB 1.327 40.272 39.000 -0.092 0.000 1.209 78 F HN -0.256 nan 8.300 nan 0.000 0.462 79 I N 0.557 121.191 120.570 0.106 0.000 2.194 79 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 79 I C 1.753 177.936 176.117 0.111 0.000 1.093 79 I CA 1.533 62.891 61.300 0.096 0.000 1.355 79 I CB -0.330 37.732 38.000 0.103 0.000 1.046 79 I HN 0.709 nan 8.210 nan 0.000 0.413 80 Q N 0.459 120.335 119.800 0.127 0.000 2.585 80 Q HA -0.231 4.108 4.340 -0.001 0.000 0.219 80 Q C 1.324 177.378 176.000 0.090 0.000 0.984 80 Q CA 1.044 56.897 55.803 0.083 0.000 0.915 80 Q CB -0.261 28.495 28.738 0.030 0.000 0.967 80 Q HN 0.610 nan 8.270 nan 0.000 0.530 81 Q N -0.762 119.114 119.800 0.126 0.000 2.198 81 Q HA 0.158 4.497 4.340 -0.001 0.000 0.209 81 Q C -0.325 175.839 176.000 0.274 0.000 0.848 81 Q CA 0.018 55.936 55.803 0.191 0.000 0.974 81 Q CB 0.707 29.578 28.738 0.222 0.000 1.115 81 Q HN 0.332 nan 8.270 nan 0.000 0.494 82 Q N -0.024 119.900 119.800 0.206 0.000 2.587 82 Q HA 0.427 4.766 4.340 -0.001 0.000 0.293 82 Q C -0.586 175.472 176.000 0.096 0.000 1.083 82 Q CA -0.847 55.054 55.803 0.164 0.000 0.792 82 Q CB 1.720 30.565 28.738 0.180 0.000 1.484 82 Q HN 0.127 nan 8.270 nan 0.000 0.446 83 S N -0.494 115.248 115.700 0.071 0.000 2.593 83 S HA -0.025 4.445 4.470 -0.001 0.000 0.269 83 S C 0.840 175.471 174.600 0.052 0.000 1.334 83 S CA -0.139 58.092 58.200 0.051 0.000 1.015 83 S CB 0.732 63.955 63.200 0.038 0.000 0.912 83 S HN 0.851 nan 8.310 nan 0.000 0.541 84 E N 0.896 121.121 120.200 0.041 0.000 2.347 84 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 84 E C 1.322 177.941 176.600 0.033 0.000 1.008 84 E CA 0.997 57.420 56.400 0.038 0.000 0.852 84 E CB -0.315 29.403 29.700 0.030 0.000 0.783 84 E HN 0.831 nan 8.360 nan 0.000 0.505 85 N N 1.025 119.743 118.700 0.030 0.000 2.415 85 N HA -0.081 4.658 4.740 -0.001 0.000 0.176 85 N C 0.661 176.185 175.510 0.025 0.000 1.042 85 N CA -0.291 52.773 53.050 0.024 0.000 0.902 85 N CB 0.177 38.675 38.487 0.020 0.000 0.986 85 N HN 0.025 nan 8.380 nan 0.000 0.447 86 R N 1.758 122.278 120.500 0.033 0.000 2.522 86 R HA -0.024 4.315 4.340 -0.001 0.000 0.284 86 R C -0.131 176.188 176.300 0.031 0.000 1.032 86 R CA 0.041 56.162 56.100 0.034 0.000 1.049 86 R CB 0.484 30.814 30.300 0.051 0.000 0.956 86 R HN -0.004 nan 8.270 nan 0.000 0.422 87 S N 2.428 118.138 115.700 0.017 0.000 2.546 87 S HA -0.074 4.396 4.470 -0.001 0.000 0.290 87 S C 1.244 175.853 174.600 0.015 0.000 1.262 87 S CA 0.324 58.526 58.200 0.003 0.000 1.083 87 S CB 0.670 63.856 63.200 -0.023 0.000 0.859 87 S HN 0.765 nan 8.310 nan 0.000 0.495 88 S N 3.997 119.705 115.700 0.013 0.000 2.603 88 S HA 0.121 4.590 4.470 -0.001 0.000 0.220 88 S C 1.422 176.024 174.600 0.004 0.000 0.967 88 S CA 0.357 58.572 58.200 0.024 0.000 0.920 88 S CB -0.125 63.094 63.200 0.032 0.000 0.773 88 S HN 0.816 nan 8.310 nan 0.000 0.529 89 K N 0.751 121.138 120.400 -0.022 0.000 2.190 89 K HA 0.385 4.704 4.320 -0.001 0.000 0.202 89 K C 0.726 177.303 176.600 -0.039 0.000 1.045 89 K CA 0.548 56.812 56.287 -0.039 0.000 0.976 89 K CB -0.068 32.394 32.500 -0.065 0.000 0.849 89 K HN 0.375 nan 8.250 nan 0.000 0.468 90 A N 2.080 124.868 122.820 -0.053 0.000 2.537 90 A HA 0.329 4.648 4.320 -0.001 0.000 0.260 90 A C 0.023 177.612 177.584 0.010 0.000 1.082 90 A CA 0.298 52.312 52.037 -0.037 0.000 0.765 90 A CB -0.171 18.800 19.000 -0.048 0.000 1.019 90 A HN 0.426 nan 8.150 nan 0.000 0.507 91 A N 3.020 125.855 122.820 0.024 0.000 2.531 91 A HA 0.440 4.759 4.320 -0.001 0.000 0.236 91 A C 0.309 177.939 177.584 0.077 0.000 1.062 91 A CA -0.084 51.988 52.037 0.059 0.000 0.760 91 A CB -0.019 19.020 19.000 0.065 0.000 0.995 91 A HN 1.120 nan 8.150 nan 0.000 0.501 92 V N 4.368 124.349 119.914 0.111 0.000 2.406 92 V HA 0.374 4.494 4.120 -0.001 0.000 0.272 92 V C 0.586 176.791 176.094 0.185 0.000 1.043 92 V CA -0.035 62.337 62.300 0.119 0.000 0.915 92 V CB 0.585 32.471 31.823 0.104 0.000 0.988 92 V HN 0.923 nan 8.190 nan 0.000 0.466 93 R N 3.865 124.440 120.500 0.126 0.000 2.686 93 R HA 0.697 5.036 4.340 -0.001 0.000 0.286 93 R C -1.412 174.861 176.300 -0.044 0.000 0.969 93 R CA -0.924 55.237 56.100 0.100 0.000 0.898 93 R CB 2.136 32.489 30.300 0.088 0.000 1.183 93 R HN 0.494 nan 8.270 nan 0.000 0.456 94 L N 4.356 125.457 121.223 -0.204 0.000 2.470 94 L HA 0.424 4.763 4.340 -0.001 0.000 0.256 94 L C -2.725 174.001 176.870 -0.240 0.000 1.357 94 L CA -2.028 52.585 54.840 -0.378 0.000 0.902 94 L CB 1.290 42.782 42.059 -0.945 0.000 1.121 94 L HN 0.410 nan 8.230 nan 0.000 0.507 95 P HA 0.590 nan 4.420 nan 0.000 0.269 95 P C 0.094 177.319 177.300 -0.124 0.000 1.215 95 P CA 0.325 63.369 63.100 -0.094 0.000 0.780 95 P CB 0.962 32.563 31.700 -0.165 0.000 0.898 96 G N -0.802 107.887 108.800 -0.184 0.000 2.346 96 G HA2 0.241 4.200 3.960 -0.001 0.000 0.294 96 G HA3 0.241 4.200 3.960 -0.001 0.000 0.294 96 G C -1.919 173.021 174.900 0.066 0.000 1.294 96 G CA -0.262 44.649 45.100 -0.315 0.000 0.962 96 G HN 0.629 nan 8.290 nan 0.000 0.508 97 V N -0.753 119.221 119.914 0.101 0.000 3.078 97 V HA 0.839 4.958 4.120 -0.001 0.000 0.311 97 V C -1.387 174.745 176.094 0.064 0.000 1.138 97 V CA -0.952 61.442 62.300 0.156 0.000 1.007 97 V CB 1.859 33.828 31.823 0.243 0.000 1.045 97 V HN 0.980 nan 8.190 nan 0.000 0.432 98 L N 4.395 125.673 121.223 0.093 0.000 2.333 98 L HA 0.634 4.973 4.340 -0.001 0.000 0.280 98 L C -0.545 176.339 176.870 0.023 0.000 1.004 98 L CA -0.212 54.639 54.840 0.018 0.000 0.820 98 L CB 1.155 43.292 42.059 0.130 0.000 1.247 98 L HN 0.739 nan 8.230 nan 0.000 0.416 99 C N 3.520 122.752 119.300 -0.113 0.000 2.281 99 C HA 0.664 5.123 4.460 -0.001 0.000 0.325 99 C C -0.223 174.659 174.990 -0.180 0.000 1.282 99 C CA -1.117 57.874 59.018 -0.044 0.000 1.640 99 C CB -0.270 27.461 27.740 -0.015 0.000 2.288 99 C HN 0.563 nan 8.230 nan 0.000 0.507 100 Y N 0.629 120.958 120.300 0.048 0.000 2.549 100 Y HA 0.478 5.027 4.550 -0.001 0.000 0.339 100 Y C 0.359 176.312 175.900 0.087 0.000 1.053 100 Y CA -0.560 57.579 58.100 0.065 0.000 1.105 100 Y CB 0.977 39.459 38.460 0.038 0.000 1.258 100 Y HN 0.599 nan 8.280 nan 0.000 0.478 101 Q N 2.242 122.222 119.800 0.301 0.000 2.261 101 Q HA 0.598 4.937 4.340 -0.001 0.000 0.252 101 Q C -1.310 174.882 176.000 0.319 0.000 0.915 101 Q CA -0.632 55.310 55.803 0.232 0.000 0.915 101 Q CB 1.159 29.997 28.738 0.166 0.000 1.204 101 Q HN 0.639 nan 8.270 nan 0.000 0.421 102 V N 1.242 121.291 119.914 0.225 0.000 3.049 102 V HA 0.568 4.688 4.120 -0.001 0.000 0.309 102 V C -0.856 175.328 176.094 0.150 0.000 1.148 102 V CA -0.924 61.513 62.300 0.227 0.000 0.990 102 V CB 1.967 33.881 31.823 0.152 0.000 1.039 102 V HN 0.962 nan 8.190 nan 0.000 0.430 103 D N 1.884 122.365 120.400 0.135 0.000 2.564 103 D HA 0.286 4.925 4.640 -0.001 0.000 0.273 103 D C 0.393 176.742 176.300 0.081 0.000 1.192 103 D CA -0.667 53.386 54.000 0.087 0.000 1.080 103 D CB 0.979 41.818 40.800 0.064 0.000 1.160 103 D HN 0.409 nan 8.370 nan 0.000 0.607 104 N N -0.666 118.068 118.700 0.056 0.000 2.084 104 N HA -0.064 4.675 4.740 -0.001 0.000 0.190 104 N C 1.988 177.524 175.510 0.043 0.000 1.030 104 N CA 0.833 53.909 53.050 0.045 0.000 0.849 104 N CB -0.433 38.071 38.487 0.028 0.000 1.012 104 N HN 0.391 nan 8.380 nan 0.000 0.423 105 L N 0.962 122.209 121.223 0.039 0.000 1.961 105 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 105 L C 2.550 179.446 176.870 0.043 0.000 1.072 105 L CA 1.683 56.542 54.840 0.031 0.000 0.749 105 L CB -0.757 41.315 42.059 0.021 0.000 0.889 105 L HN 0.218 nan 8.230 nan 0.000 0.432 106 S N -0.782 114.960 115.700 0.070 0.000 2.419 106 S HA -0.316 4.153 4.470 -0.001 0.000 0.235 106 S C 1.909 176.546 174.600 0.062 0.000 1.019 106 S CA 1.432 59.685 58.200 0.089 0.000 0.982 106 S CB -0.624 62.713 63.200 0.229 0.000 0.789 106 S HN 0.540 nan 8.310 nan 0.000 0.490 107 Q N 1.958 121.805 119.800 0.078 0.000 2.061 107 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 107 Q C 2.222 178.273 176.000 0.085 0.000 0.984 107 Q CA 1.784 57.639 55.803 0.087 0.000 0.846 107 Q CB -0.787 28.016 28.738 0.109 0.000 0.902 107 Q HN 0.654 nan 8.270 nan 0.000 0.421 108 A N 0.878 123.735 122.820 0.061 0.000 1.877 108 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 108 A C 2.404 180.018 177.584 0.049 0.000 1.186 108 A CA 1.800 53.865 52.037 0.048 0.000 0.620 108 A CB -1.318 17.696 19.000 0.023 0.000 0.822 108 A HN 0.625 nan 8.150 nan 0.000 0.443 109 A N -0.390 122.453 122.820 0.038 0.000 1.908 109 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 109 A C 2.158 179.799 177.584 0.096 0.000 1.181 109 A CA 1.667 53.723 52.037 0.031 0.000 0.627 109 A CB -0.621 18.381 19.000 0.003 0.000 0.818 109 A HN 0.478 nan 8.150 nan 0.000 0.445 110 L N -0.991 120.302 121.223 0.117 0.000 2.156 110 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 110 L C 2.436 179.424 176.870 0.197 0.000 1.095 110 L CA 0.503 55.473 54.840 0.216 0.000 0.770 110 L CB -0.336 41.797 42.059 0.125 0.000 0.914 110 L HN 0.226 nan 8.230 nan 0.000 0.439 111 V N -0.873 119.118 119.914 0.129 0.000 2.307 111 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 111 V C 2.539 178.683 176.094 0.083 0.000 1.045 111 V CA 1.982 64.348 62.300 0.109 0.000 1.024 111 V CB -0.178 31.728 31.823 0.138 0.000 0.651 111 V HN 0.403 nan 8.190 nan 0.000 0.449 112 S N -1.077 114.666 115.700 0.072 0.000 2.365 112 S HA -0.286 4.183 4.470 -0.001 0.000 0.225 112 S C 1.992 176.642 174.600 0.084 0.000 1.039 112 S CA 1.670 59.894 58.200 0.040 0.000 1.033 112 S CB -0.546 62.645 63.200 -0.015 0.000 0.887 112 S HN 0.646 nan 8.310 nan 0.000 0.447 113 H N 1.320 120.410 119.070 0.034 0.000 2.319 113 H HA -0.004 4.551 4.556 -0.001 0.000 0.297 113 H C 1.999 177.261 175.328 -0.110 0.000 1.097 113 H CA 1.518 57.589 56.048 0.039 0.000 1.285 113 H CB -0.501 29.357 29.762 0.160 0.000 1.368 113 H HN 0.383 nan 8.280 nan 0.000 0.495 114 I N 0.062 120.594 120.570 -0.063 0.000 2.193 114 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 114 I C 2.620 178.666 176.117 -0.118 0.000 1.084 114 I CA 0.952 62.077 61.300 -0.292 0.000 1.365 114 I CB -0.373 37.440 38.000 -0.311 0.000 1.064 114 I HN 0.181 nan 8.210 nan 0.000 0.410 115 Q N -0.114 119.672 119.800 -0.024 0.000 2.290 115 Q HA -0.315 4.024 4.340 -0.001 0.000 0.211 115 Q C 2.107 178.142 176.000 0.058 0.000 0.991 115 Q CA 1.764 57.576 55.803 0.015 0.000 0.893 115 Q CB -0.215 28.547 28.738 0.039 0.000 0.913 115 Q HN 0.577 nan 8.270 nan 0.000 0.428 116 H N -0.986 118.062 119.070 -0.036 0.000 2.355 116 H HA -0.012 4.544 4.556 -0.001 0.000 0.303 116 H C 1.930 177.234 175.328 -0.040 0.000 1.061 116 H CA 1.044 57.080 56.048 -0.021 0.000 1.368 116 H CB 0.218 29.986 29.762 0.010 0.000 1.412 116 H HN 0.237 nan 8.280 nan 0.000 0.523 117 I N 1.145 121.636 120.570 -0.132 0.000 2.202 117 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 117 I C 2.087 178.089 176.117 -0.192 0.000 1.091 117 I CA 0.867 62.026 61.300 -0.235 0.000 1.368 117 I CB -0.260 37.572 38.000 -0.280 0.000 1.058 117 I HN 0.289 nan 8.210 nan 0.000 0.410 118 N N 1.203 119.814 118.700 -0.148 0.000 2.149 118 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 118 N C 1.701 177.173 175.510 -0.063 0.000 1.019 118 N CA 1.262 54.259 53.050 -0.088 0.000 0.857 118 N CB -0.302 38.144 38.487 -0.068 0.000 0.997 118 N HN 0.379 nan 8.380 nan 0.000 0.426 119 K N 0.429 120.786 120.400 -0.072 0.000 2.044 119 K HA -0.096 4.223 4.320 -0.001 0.000 0.210 119 K C 1.932 178.495 176.600 -0.061 0.000 1.049 119 K CA 1.107 57.362 56.287 -0.054 0.000 0.927 119 K CB -0.197 32.284 32.500 -0.031 0.000 0.713 119 K HN 0.093 nan 8.250 nan 0.000 0.443 120 L N 0.996 122.146 121.223 -0.123 0.000 2.240 120 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 120 L C 2.015 178.901 176.870 0.026 0.000 1.106 120 L CA 1.249 56.045 54.840 -0.072 0.000 0.793 120 L CB -0.275 41.686 42.059 -0.164 0.000 0.927 120 L HN 0.006 nan 8.230 nan 0.000 0.446 121 K N -0.226 120.178 120.400 0.008 0.000 2.063 121 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 121 K C 2.100 178.777 176.600 0.129 0.000 1.048 121 K CA 1.939 58.291 56.287 0.109 0.000 0.928 121 K CB -0.523 32.021 32.500 0.072 0.000 0.713 121 K HN 0.368 nan 8.250 nan 0.000 0.442 122 T N 0.729 115.311 114.554 0.047 0.000 2.674 122 T HA -0.141 4.208 4.350 -0.001 0.000 0.265 122 T C 2.045 176.773 174.700 0.047 0.000 1.039 122 T CA 1.940 64.048 62.100 0.013 0.000 1.150 122 T CB -0.624 68.241 68.868 -0.006 0.000 0.864 122 T HN 0.246 nan 8.240 nan 0.000 0.427 123 T N 2.128 116.730 114.554 0.079 0.000 2.652 123 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 123 T C 1.540 176.362 174.700 0.204 0.000 1.039 123 T CA 1.245 63.417 62.100 0.121 0.000 1.153 123 T CB -0.690 68.238 68.868 0.099 0.000 0.863 123 T HN 0.259 nan 8.240 nan 0.000 0.428 124 F N 2.251 122.235 119.950 0.058 0.000 2.063 124 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 124 F C 2.462 178.294 175.800 0.053 0.000 1.109 124 F CA 2.103 60.161 58.000 0.097 0.000 1.212 124 F CB -0.689 38.401 39.000 0.149 0.000 0.973 124 F HN 0.360 nan 8.300 nan 0.000 0.480 125 E N -1.192 118.901 120.200 -0.178 0.000 2.051 125 E HA -0.318 4.031 4.350 -0.001 0.000 0.192 125 E C 2.526 178.945 176.600 -0.302 0.000 0.991 125 E CA 1.576 57.619 56.400 -0.595 0.000 0.799 125 E CB -0.965 28.129 29.700 -1.011 0.000 0.748 125 E HN 0.647 nan 8.360 nan 0.000 0.449 126 H N 1.017 119.968 119.070 -0.198 0.000 2.319 126 H HA -0.168 4.387 4.556 -0.001 0.000 0.297 126 H C 2.176 177.451 175.328 -0.089 0.000 1.097 126 H CA 2.179 58.156 56.048 -0.118 0.000 1.285 126 H CB -0.231 29.492 29.762 -0.066 0.000 1.368 126 H HN 0.310 nan 8.280 nan 0.000 0.495 127 I N 0.242 120.769 120.570 -0.072 0.000 2.087 127 I HA -0.341 3.828 4.170 -0.001 0.000 0.240 127 I C 2.883 178.915 176.117 -0.143 0.000 1.054 127 I CA 1.688 62.947 61.300 -0.068 0.000 1.311 127 I CB -0.443 37.609 38.000 0.086 0.000 1.024 127 I HN 0.103 nan 8.210 nan 0.000 0.402 128 V N 0.547 120.380 119.914 -0.135 0.000 2.270 128 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 128 V C 2.599 178.622 176.094 -0.120 0.000 1.043 128 V CA 2.521 64.795 62.300 -0.044 0.000 1.014 128 V CB -1.090 30.715 31.823 -0.030 0.000 0.645 128 V HN 0.685 nan 8.190 nan 0.000 0.447 129 T N -3.320 111.140 114.554 -0.158 0.000 3.085 129 T HA 0.017 4.366 4.350 -0.001 0.000 0.263 129 T C 1.321 175.905 174.700 -0.193 0.000 1.127 129 T CA 1.344 63.364 62.100 -0.133 0.000 1.103 129 T CB 0.498 69.303 68.868 -0.105 0.000 0.921 129 T HN 0.242 nan 8.240 nan 0.000 0.510 130 V N -0.276 119.440 119.914 -0.329 0.000 3.102 130 V HA 0.289 4.408 4.120 -0.001 0.000 0.225 130 V C 2.350 178.254 176.094 -0.315 0.000 1.301 130 V CA 0.308 62.403 62.300 -0.341 0.000 1.308 130 V CB 0.462 31.976 31.823 -0.515 0.000 1.129 130 V HN 0.331 nan 8.190 nan 0.000 0.502 131 E N 1.011 120.974 120.200 -0.394 0.000 2.230 131 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 131 E C 2.029 178.496 176.600 -0.222 0.000 0.987 131 E CA 1.156 57.403 56.400 -0.254 0.000 0.841 131 E CB 0.144 29.728 29.700 -0.192 0.000 0.783 131 E HN 0.659 nan 8.360 nan 0.000 0.481 132 S N 0.215 115.723 115.700 -0.320 0.000 2.561 132 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 132 S C 0.399 174.790 174.600 -0.348 0.000 0.977 132 S CA 0.564 58.479 58.200 -0.474 0.000 0.926 132 S CB -0.227 62.437 63.200 -0.894 0.000 0.769 132 S HN 0.308 nan 8.310 nan 0.000 0.533 133 E N 0.246 120.300 120.200 -0.244 0.000 2.440 133 E HA -0.165 4.184 4.350 -0.001 0.000 0.246 133 E C -0.724 175.777 176.600 -0.165 0.000 1.165 133 E CA 0.427 56.725 56.400 -0.171 0.000 0.726 133 E CB -1.866 27.755 29.700 -0.131 0.000 1.271 133 E HN 0.620 nan 8.360 nan 0.000 0.397 134 L N 1.080 122.188 121.223 -0.192 0.000 2.325 134 L HA 0.455 4.794 4.340 -0.001 0.000 0.279 134 L C -1.562 175.258 176.870 -0.084 0.000 1.054 134 L CA -2.031 52.715 54.840 -0.157 0.000 0.804 134 L CB 0.671 42.607 42.059 -0.205 0.000 1.200 134 L HN -0.105 nan 8.230 nan 0.000 0.436 135 P HA 0.035 nan 4.420 nan 0.000 0.278 135 P C 0.465 177.768 177.300 0.005 0.000 1.238 135 P CA -0.353 62.736 63.100 -0.018 0.000 0.794 135 P CB 1.193 32.887 31.700 -0.010 0.000 0.955 136 T N 1.481 116.046 114.554 0.018 0.000 2.760 136 T HA -0.248 4.101 4.350 -0.001 0.000 0.269 136 T C 1.684 176.418 174.700 0.058 0.000 1.047 136 T CA 2.008 64.133 62.100 0.041 0.000 1.139 136 T CB -0.667 68.224 68.868 0.040 0.000 0.855 136 T HN 0.465 nan 8.240 nan 0.000 0.471 137 A N -0.024 122.823 122.820 0.045 0.000 2.070 137 A HA 0.401 4.721 4.320 -0.001 0.000 0.220 137 A C 2.412 180.044 177.584 0.080 0.000 1.159 137 A CA 1.709 53.776 52.037 0.049 0.000 0.656 137 A CB -0.680 18.340 19.000 0.033 0.000 0.800 137 A HN 0.735 nan 8.150 nan 0.000 0.453 138 A N -1.257 121.616 122.820 0.089 0.000 2.324 138 A HA 0.297 4.616 4.320 -0.001 0.000 0.220 138 A C 1.869 179.563 177.584 0.184 0.000 1.209 138 A CA 0.377 52.485 52.037 0.117 0.000 0.918 138 A CB -0.062 18.979 19.000 0.068 0.000 0.959 138 A HN 0.427 nan 8.150 nan 0.000 0.507 139 R N -0.969 119.642 120.500 0.185 0.000 2.097 139 R HA -0.194 4.145 4.340 -0.001 0.000 0.236 139 R C 1.769 178.274 176.300 0.342 0.000 1.135 139 R CA 1.990 58.240 56.100 0.250 0.000 0.934 139 R CB -0.711 29.712 30.300 0.204 0.000 0.846 139 R HN 0.467 nan 8.270 nan 0.000 0.431 140 F N 2.147 122.201 119.950 0.173 0.000 2.106 140 F HA -0.363 4.163 4.527 -0.001 0.000 0.299 140 F C 2.500 178.435 175.800 0.226 0.000 1.082 140 F CA 2.161 60.282 58.000 0.201 0.000 1.244 140 F CB -0.247 38.791 39.000 0.063 0.000 0.997 140 F HN 0.135 nan 8.300 nan 0.000 0.486 141 E N -0.987 119.337 120.200 0.206 0.000 2.072 141 E HA -0.275 4.074 4.350 -0.001 0.000 0.191 141 E C 2.201 178.862 176.600 0.101 0.000 0.985 141 E CA 1.654 58.112 56.400 0.098 0.000 0.801 141 E CB -0.829 28.962 29.700 0.152 0.000 0.750 141 E HN 0.626 nan 8.360 nan 0.000 0.452 142 W N 1.084 122.392 121.300 0.014 0.000 2.444 142 W HA -0.114 4.545 4.660 -0.002 0.000 0.308 142 W C 2.167 178.717 176.519 0.051 0.000 1.183 142 W CA 1.504 58.874 57.345 0.042 0.000 1.340 142 W CB -0.560 28.934 29.460 0.057 0.000 1.138 142 W HN -0.133 nan 8.180 nan 0.000 0.510 143 V N 0.474 120.407 119.914 0.032 0.000 2.287 143 V HA -0.370 3.749 4.120 -0.001 0.000 0.248 143 V C 2.399 178.263 176.094 -0.382 0.000 1.053 143 V CA 2.355 64.507 62.300 -0.246 0.000 1.027 143 V CB -1.269 30.471 31.823 -0.137 0.000 0.646 143 V HN 0.268 nan 8.190 nan 0.000 0.447 144 H N -0.537 118.324 119.070 -0.347 0.000 2.502 144 H HA 0.007 4.562 4.556 -0.001 0.000 0.283 144 H C 2.477 177.610 175.328 -0.326 0.000 1.015 144 H CA 1.146 56.949 56.048 -0.409 0.000 1.298 144 H CB 0.144 29.475 29.762 -0.719 0.000 1.411 144 H HN 0.319 nan 8.280 nan 0.000 0.556 145 R N 0.215 120.562 120.500 -0.256 0.000 2.159 145 R HA -0.138 4.202 4.340 -0.001 0.000 0.237 145 R C 1.490 177.486 176.300 -0.506 0.000 1.131 145 R CA 1.367 57.245 56.100 -0.370 0.000 0.982 145 R CB 0.065 30.096 30.300 -0.448 0.000 0.868 145 R HN 0.390 nan 8.270 nan 0.000 0.453 146 H N -1.435 117.469 119.070 -0.276 0.000 2.545 146 H HA 0.186 4.742 4.556 -0.001 0.000 0.283 146 H C 0.052 175.250 175.328 -0.216 0.000 0.997 146 H CA 0.469 56.358 56.048 -0.265 0.000 1.269 146 H CB 0.605 30.132 29.762 -0.391 0.000 1.451 146 H HN 0.070 nan 8.280 nan 0.000 0.508 147 L N 3.988 125.111 121.223 -0.167 0.000 2.445 147 L HA 0.290 4.629 4.340 -0.001 0.000 0.252 147 L C -2.463 174.314 176.870 -0.156 0.000 1.105 147 L CA -1.800 52.942 54.840 -0.163 0.000 0.943 147 L CB 1.569 43.420 42.059 -0.348 0.000 1.277 147 L HN -0.116 nan 8.230 nan 0.000 0.465 148 P HA 0.106 nan 4.420 nan 0.000 0.267 148 P C 0.925 178.347 177.300 0.203 0.000 1.205 148 P CA 0.780 63.913 63.100 0.055 0.000 0.765 148 P CB 1.498 33.203 31.700 0.009 0.000 0.828 149 G N 1.826 110.791 108.800 0.275 0.000 2.213 149 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.236 149 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.236 149 G C -0.084 174.905 174.900 0.149 0.000 0.991 149 G CA -0.092 45.181 45.100 0.287 0.000 0.629 149 G HN 0.598 nan 8.290 nan 0.000 0.517 150 L N 1.955 123.096 121.223 -0.137 0.000 2.525 150 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 150 L C 0.818 177.557 176.870 -0.218 0.000 1.218 150 L CA 0.386 54.849 54.840 -0.627 0.000 0.878 150 L CB 0.296 41.850 42.059 -0.841 0.000 1.127 150 L HN 0.234 nan 8.230 nan 0.000 0.492 151 I N 5.811 126.190 120.570 -0.319 0.000 2.316 151 I HA 0.066 4.235 4.170 -0.001 0.000 0.286 151 I C 1.248 177.268 176.117 -0.162 0.000 1.107 151 I CA -0.295 60.929 61.300 -0.127 0.000 1.219 151 I CB 0.090 38.018 38.000 -0.121 0.000 1.455 151 I HN 0.772 nan 8.210 nan 0.000 0.498 152 T N 4.239 118.717 114.554 -0.127 0.000 2.620 152 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 152 T C 1.829 176.249 174.700 -0.467 0.000 1.044 152 T CA 1.649 63.588 62.100 -0.268 0.000 1.161 152 T CB -0.150 68.573 68.868 -0.242 0.000 0.862 152 T HN 0.502 nan 8.240 nan 0.000 0.438 153 L N 0.959 121.976 121.223 -0.343 0.000 2.265 153 L HA -0.091 4.248 4.340 -0.001 0.000 0.215 153 L C 2.317 179.133 176.870 -0.090 0.000 1.117 153 L CA 0.789 55.466 54.840 -0.271 0.000 0.782 153 L CB -0.594 41.403 42.059 -0.103 0.000 0.914 153 L HN 0.255 nan 8.230 nan 0.000 0.441 154 N N 0.232 118.893 118.700 -0.065 0.000 2.331 154 N HA -0.086 4.653 4.740 -0.001 0.000 0.180 154 N C 1.859 177.400 175.510 0.051 0.000 1.019 154 N CA 1.220 54.270 53.050 0.001 0.000 0.881 154 N CB -0.074 38.394 38.487 -0.030 0.000 0.972 154 N HN 0.279 nan 8.380 nan 0.000 0.435 155 A N 0.165 123.024 122.820 0.065 0.000 1.929 155 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 155 A C 1.605 179.415 177.584 0.377 0.000 1.176 155 A CA 0.870 53.046 52.037 0.231 0.000 0.628 155 A CB -0.552 18.683 19.000 0.391 0.000 0.816 155 A HN 0.179 nan 8.150 nan 0.000 0.444 156 Y N 0.796 121.203 120.300 0.178 0.000 2.206 156 Y HA 0.002 4.551 4.550 -0.001 0.000 0.292 156 Y C 1.408 177.370 175.900 0.102 0.000 1.123 156 Y CA 0.359 58.550 58.100 0.151 0.000 1.142 156 Y CB -0.912 37.623 38.460 0.124 0.000 1.006 156 Y HN 0.421 nan 8.280 nan 0.000 0.518 157 R N 2.150 122.803 120.500 0.255 0.000 2.537 157 R HA 0.087 4.426 4.340 -0.001 0.000 0.281 157 R C 0.131 176.512 176.300 0.135 0.000 0.988 157 R CA 0.495 56.701 56.100 0.177 0.000 1.077 157 R CB -0.389 30.005 30.300 0.158 0.000 0.932 157 R HN 0.125 nan 8.270 nan 0.000 0.409 158 T N 1.050 115.666 114.554 0.104 0.000 2.814 158 T HA 0.373 4.722 4.350 -0.001 0.000 0.284 158 T C 0.463 175.173 174.700 0.017 0.000 0.998 158 T CA -0.961 61.165 62.100 0.042 0.000 0.935 158 T CB 0.800 69.689 68.868 0.036 0.000 1.167 158 T HN 0.482 nan 8.240 nan 0.000 0.545 159 L N 1.280 122.456 121.223 -0.078 0.000 2.294 159 L HA 0.374 4.713 4.340 -0.001 0.000 0.283 159 L C -0.053 176.769 176.870 -0.079 0.000 1.015 159 L CA -0.641 54.105 54.840 -0.156 0.000 0.831 159 L CB 1.463 43.291 42.059 -0.386 0.000 1.217 159 L HN 0.781 nan 8.230 nan 0.000 0.420 160 T N 2.730 117.285 114.554 0.002 0.000 2.845 160 T HA 0.379 4.728 4.350 -0.001 0.000 0.288 160 T C -0.433 174.256 174.700 -0.018 0.000 0.980 160 T CA -0.285 61.822 62.100 0.012 0.000 1.071 160 T CB 2.145 71.042 68.868 0.049 0.000 0.941 160 T HN 0.236 nan 8.240 nan 0.000 0.487 161 V N 5.379 125.267 119.914 -0.043 0.000 2.540 161 V HA 0.673 4.792 4.120 -0.001 0.000 0.302 161 V C -1.081 174.920 176.094 -0.155 0.000 1.035 161 V CA -0.819 61.426 62.300 -0.093 0.000 0.873 161 V CB 1.199 32.947 31.823 -0.124 0.000 0.992 161 V HN 0.758 nan 8.190 nan 0.000 0.428 162 L N 5.999 127.128 121.223 -0.156 0.000 2.319 162 L HA 0.711 5.050 4.340 -0.001 0.000 0.267 162 L C -0.800 175.957 176.870 -0.188 0.000 1.011 162 L CA -0.877 53.922 54.840 -0.068 0.000 0.818 162 L CB 1.964 44.050 42.059 0.045 0.000 1.316 162 L HN 0.555 nan 8.230 nan 0.000 0.432 163 H N 1.406 120.614 119.070 0.230 0.000 2.800 163 H HA 0.162 4.717 4.556 -0.001 0.000 0.322 163 H C -0.981 174.496 175.328 0.248 0.000 0.979 163 H CA -0.647 55.505 56.048 0.172 0.000 1.277 163 H CB 1.486 31.298 29.762 0.083 0.000 1.484 163 H HN 0.597 nan 8.280 nan 0.000 0.512 164 D N 1.662 122.231 120.400 0.282 0.000 2.686 164 D HA -0.137 4.502 4.640 -0.001 0.000 0.235 164 D C -2.218 174.242 176.300 0.267 0.000 1.160 164 D CA 0.305 54.444 54.000 0.232 0.000 0.645 164 D CB -0.878 40.046 40.800 0.206 0.000 1.039 164 D HN 0.430 nan 8.370 nan 0.000 0.423 165 P HA 0.192 nan 4.420 nan 0.000 0.271 165 P C 0.607 177.904 177.300 -0.005 0.000 1.216 165 P CA -0.162 62.909 63.100 -0.048 0.000 0.776 165 P CB 1.316 32.904 31.700 -0.186 0.000 0.881 166 A N 2.936 125.747 122.820 -0.016 0.000 1.975 166 A HA 0.131 4.450 4.320 -0.001 0.000 0.215 166 A C 0.725 178.319 177.584 0.017 0.000 1.170 166 A CA 1.285 53.341 52.037 0.031 0.000 0.656 166 A CB -0.331 18.704 19.000 0.058 0.000 0.821 166 A HN 0.594 nan 8.150 nan 0.000 0.449 167 T N 0.287 114.863 114.554 0.036 0.000 2.993 167 T HA 0.533 4.882 4.350 -0.001 0.000 0.312 167 T C -1.327 173.428 174.700 0.092 0.000 1.115 167 T CA -0.469 61.673 62.100 0.070 0.000 1.027 167 T CB 1.556 70.466 68.868 0.071 0.000 1.116 167 T HN 0.013 nan 8.240 nan 0.000 0.464 168 L N 3.131 124.364 121.223 0.016 0.000 2.341 168 L HA 0.667 5.006 4.340 -0.001 0.000 0.278 168 L C -0.191 176.575 176.870 -0.175 0.000 1.005 168 L CA -0.801 53.959 54.840 -0.133 0.000 0.818 168 L CB 1.793 43.735 42.059 -0.195 0.000 1.259 168 L HN 0.503 nan 8.230 nan 0.000 0.418 169 R N 2.682 123.011 120.500 -0.284 0.000 2.807 169 R HA 0.681 5.020 4.340 -0.001 0.000 0.276 169 R C -1.282 174.653 176.300 -0.608 0.000 0.979 169 R CA -0.654 55.304 56.100 -0.237 0.000 0.928 169 R CB 2.278 32.628 30.300 0.084 0.000 1.191 169 R HN 0.253 nan 8.270 nan 0.000 0.471 170 F N -0.886 119.030 119.950 -0.057 0.000 2.563 170 F HA 0.774 5.300 4.527 -0.002 0.000 0.316 170 F C 0.794 176.436 175.800 -0.264 0.000 1.076 170 F CA -0.456 57.428 58.000 -0.193 0.000 0.921 170 F CB 2.723 41.541 39.000 -0.303 0.000 1.209 170 F HN 0.658 nan 8.300 nan 0.000 0.462 171 G N 0.269 108.954 108.800 -0.192 0.000 2.489 171 G HA2 0.450 4.409 3.960 -0.001 0.000 0.305 171 G HA3 0.450 4.409 3.960 -0.001 0.000 0.305 171 G C -2.516 172.076 174.900 -0.515 0.000 1.311 171 G CA -0.849 44.078 45.100 -0.289 0.000 0.813 171 G HN 0.490 nan 8.290 nan 0.000 0.480 172 W N -0.287 121.045 121.300 0.052 0.000 2.706 172 W HA 0.778 5.437 4.660 -0.001 0.000 0.346 172 W C 0.186 176.718 176.519 0.023 0.000 1.071 172 W CA -0.256 57.099 57.345 0.017 0.000 1.206 172 W CB 2.625 32.129 29.460 0.074 0.000 1.413 172 W HN 0.849 nan 8.180 nan 0.000 0.542 173 A N 1.971 124.937 122.820 0.242 0.000 2.539 173 A HA 0.625 4.944 4.320 -0.001 0.000 0.296 173 A C -1.256 176.384 177.584 0.094 0.000 1.073 173 A CA -0.901 51.223 52.037 0.145 0.000 0.700 173 A CB 1.426 20.477 19.000 0.085 0.000 1.296 173 A HN 0.601 nan 8.150 nan 0.000 0.405 174 N N 1.604 120.350 118.700 0.076 0.000 2.851 174 N HA 0.241 4.980 4.740 -0.001 0.000 0.248 174 N C -0.756 174.718 175.510 -0.060 0.000 1.221 174 N CA -0.159 52.895 53.050 0.007 0.000 0.847 174 N CB 1.160 39.684 38.487 0.062 0.000 1.150 174 N HN 0.615 nan 8.380 nan 0.000 0.507 175 K N 0.370 120.720 120.400 -0.083 0.000 2.179 175 K HA 0.408 4.727 4.320 -0.001 0.000 0.238 175 K C -0.570 175.858 176.600 -0.287 0.000 1.033 175 K CA -0.430 55.814 56.287 -0.071 0.000 0.926 175 K CB 0.753 33.251 32.500 -0.002 0.000 1.151 175 K HN 0.342 nan 8.250 nan 0.000 0.492 176 H N -0.221 118.860 119.070 0.018 0.000 2.637 176 H HA 0.251 4.806 4.556 -0.002 0.000 0.363 176 H C -0.833 174.501 175.328 0.011 0.000 1.131 176 H CA -0.891 55.163 56.048 0.012 0.000 1.183 176 H CB 1.239 31.004 29.762 0.006 0.000 1.637 176 H HN 0.474 nan 8.280 nan 0.000 0.531 177 I N 2.652 123.288 120.570 0.109 0.000 2.648 177 I HA 0.279 4.448 4.170 -0.001 0.000 0.284 177 I C -0.992 175.189 176.117 0.107 0.000 1.153 177 I CA 0.623 61.973 61.300 0.083 0.000 1.426 177 I CB -0.104 37.926 38.000 0.051 0.000 1.381 177 I HN 0.475 nan 8.210 nan 0.000 0.571 178 I N 5.839 126.454 120.570 0.076 0.000 2.769 178 I HA 0.488 4.658 4.170 -0.001 0.000 0.298 178 I C -0.896 175.245 176.117 0.040 0.000 1.128 178 I CA -1.043 60.291 61.300 0.056 0.000 1.031 178 I CB 2.094 40.111 38.000 0.030 0.000 1.235 178 I HN 0.607 nan 8.210 nan 0.000 0.423 179 K N 3.952 124.372 120.400 0.034 0.000 2.729 179 K HA 0.365 4.684 4.320 -0.001 0.000 0.269 179 K C -1.644 174.956 176.600 0.001 0.000 1.065 179 K CA -0.380 55.919 56.287 0.020 0.000 1.000 179 K CB 0.774 33.293 32.500 0.032 0.000 1.283 179 K HN 0.496 nan 8.250 nan 0.000 0.491 180 N N 2.898 121.582 118.700 -0.027 0.000 2.503 180 N HA 0.592 5.331 4.740 -0.001 0.000 0.267 180 N C -0.838 174.598 175.510 -0.124 0.000 1.214 180 N CA -0.075 52.936 53.050 -0.064 0.000 0.959 180 N CB 0.648 39.089 38.487 -0.077 0.000 1.142 180 N HN 0.441 nan 8.380 nan 0.000 0.455 181 L N 0.166 121.286 121.223 -0.172 0.000 2.502 181 L HA 0.475 4.815 4.340 -0.001 0.000 0.253 181 L C -0.952 175.716 176.870 -0.337 0.000 1.070 181 L CA -1.011 53.693 54.840 -0.228 0.000 0.871 181 L CB 1.767 43.779 42.059 -0.078 0.000 1.487 181 L HN 0.452 nan 8.230 nan 0.000 0.408 182 H N 0.238 119.311 119.070 0.005 0.000 2.529 182 H HA 0.351 4.906 4.556 -0.002 0.000 0.348 182 H C 0.251 175.571 175.328 -0.014 0.000 1.152 182 H CA -0.649 55.397 56.048 -0.003 0.000 1.202 182 H CB 2.586 32.347 29.762 -0.002 0.000 1.562 182 H HN 0.533 nan 8.280 nan 0.000 0.515 183 R N 1.250 121.820 120.500 0.117 0.000 2.133 183 R HA -0.204 4.135 4.340 -0.001 0.000 0.245 183 R C 0.246 176.553 176.300 0.011 0.000 1.137 183 R CA 2.648 58.763 56.100 0.025 0.000 0.947 183 R CB -0.058 30.238 30.300 -0.006 0.000 0.865 183 R HN 0.606 nan 8.270 nan 0.000 0.437 184 D N -0.247 120.174 120.400 0.034 0.000 2.264 184 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 184 D C 1.625 177.953 176.300 0.046 0.000 0.966 184 D CA 0.999 55.012 54.000 0.022 0.000 0.864 184 D CB -0.092 40.717 40.800 0.016 0.000 0.933 184 D HN 0.474 nan 8.370 nan 0.000 0.499 185 E N 0.182 120.425 120.200 0.073 0.000 2.051 185 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 185 E C 2.004 178.631 176.600 0.046 0.000 0.991 185 E CA 0.731 57.170 56.400 0.065 0.000 0.799 185 E CB 0.093 29.834 29.700 0.069 0.000 0.748 185 E HN 0.107 nan 8.360 nan 0.000 0.449 186 V N 1.007 120.939 119.914 0.030 0.000 2.626 186 V HA -0.203 3.916 4.120 -0.001 0.000 0.252 186 V C 2.027 178.137 176.094 0.026 0.000 1.067 186 V CA 0.969 63.279 62.300 0.017 0.000 1.081 186 V CB -0.248 31.570 31.823 -0.008 0.000 0.686 186 V HN 0.197 nan 8.190 nan 0.000 0.468 187 L N 0.373 121.606 121.223 0.017 0.000 2.072 187 L HA 0.008 4.347 4.340 -0.001 0.000 0.205 187 L C 2.627 179.603 176.870 0.177 0.000 1.079 187 L CA 2.026 56.906 54.840 0.065 0.000 0.752 187 L CB -1.341 40.703 42.059 -0.024 0.000 0.906 187 L HN 0.265 nan 8.230 nan 0.000 0.436 188 A N -0.941 121.944 122.820 0.109 0.000 1.869 188 A HA -0.370 3.949 4.320 -0.001 0.000 0.218 188 A C 2.298 179.930 177.584 0.081 0.000 1.203 188 A CA 2.236 54.326 52.037 0.088 0.000 0.638 188 A CB -0.845 18.193 19.000 0.063 0.000 0.831 188 A HN 0.480 nan 8.150 nan 0.000 0.450 189 Q N -0.769 119.073 119.800 0.071 0.000 2.133 189 Q HA -0.179 4.160 4.340 -0.001 0.000 0.208 189 Q C 1.922 177.969 176.000 0.078 0.000 0.991 189 Q CA 2.027 57.870 55.803 0.066 0.000 0.867 189 Q CB -0.275 28.497 28.738 0.057 0.000 0.911 189 Q HN 0.712 nan 8.270 nan 0.000 0.417 190 L N -0.636 120.649 121.223 0.102 0.000 2.270 190 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 190 L C 2.163 179.083 176.870 0.084 0.000 1.104 190 L CA 0.537 55.444 54.840 0.112 0.000 0.804 190 L CB -0.127 42.041 42.059 0.181 0.000 0.937 190 L HN 0.240 nan 8.230 nan 0.000 0.450 191 E N 0.422 120.673 120.200 0.085 0.000 2.031 191 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 191 E C 2.155 178.760 176.600 0.007 0.000 0.994 191 E CA 1.144 57.544 56.400 0.000 0.000 0.800 191 E CB 0.132 29.848 29.700 0.027 0.000 0.752 191 E HN 0.186 nan 8.360 nan 0.000 0.447 192 K N 0.074 120.495 120.400 0.035 0.000 2.034 192 K HA -0.197 4.122 4.320 -0.001 0.000 0.214 192 K C 2.135 178.763 176.600 0.048 0.000 1.051 192 K CA 1.876 58.185 56.287 0.038 0.000 0.931 192 K CB -0.158 32.370 32.500 0.046 0.000 0.715 192 K HN 0.037 nan 8.250 nan 0.000 0.446 193 S N 0.803 116.543 115.700 0.068 0.000 2.474 193 S HA -0.058 4.411 4.470 -0.001 0.000 0.235 193 S C 1.745 176.410 174.600 0.108 0.000 0.997 193 S CA 0.661 58.927 58.200 0.109 0.000 0.949 193 S CB 0.037 63.325 63.200 0.147 0.000 0.766 193 S HN 0.243 nan 8.310 nan 0.000 0.517 194 L N 0.636 121.885 121.223 0.044 0.000 2.262 194 L HA 0.170 4.510 4.340 -0.001 0.000 0.197 194 L C 2.473 179.346 176.870 0.005 0.000 1.073 194 L CA 0.822 55.666 54.840 0.007 0.000 0.800 194 L CB -0.204 41.812 42.059 -0.071 0.000 0.987 194 L HN 0.133 nan 8.230 nan 0.000 0.470 195 K N 0.168 120.561 120.400 -0.012 0.000 2.228 195 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 195 K C 0.838 177.443 176.600 0.009 0.000 1.051 195 K CA 0.960 57.239 56.287 -0.013 0.000 0.960 195 K CB 0.146 32.630 32.500 -0.028 0.000 0.743 195 K HN 0.287 nan 8.250 nan 0.000 0.458 196 S N 2.854 118.567 115.700 0.022 0.000 3.729 196 S HA 0.311 4.780 4.470 -0.001 0.000 0.235 196 S C -2.554 172.076 174.600 0.050 0.000 1.367 196 S CA -1.473 56.744 58.200 0.030 0.000 0.907 196 S CB 0.468 63.684 63.200 0.027 0.000 1.471 196 S HN 0.060 nan 8.310 nan 0.000 0.476 197 P HA 0.466 nan 4.420 nan 0.000 0.286 197 P C -0.576 176.764 177.300 0.068 0.000 1.261 197 P CA -0.639 62.517 63.100 0.093 0.000 0.821 197 P CB 0.833 32.585 31.700 0.086 0.000 1.013 198 R N 1.111 121.653 120.500 0.070 0.000 2.803 198 R HA 0.578 4.917 4.340 -0.001 0.000 0.276 198 R C -0.847 175.413 176.300 -0.066 0.000 0.978 198 R CA -0.639 55.442 56.100 -0.031 0.000 0.939 198 R CB 1.392 31.629 30.300 -0.105 0.000 1.179 198 R HN 0.552 nan 8.270 nan 0.000 0.472 199 S N 2.075 117.736 115.700 -0.066 0.000 2.422 199 S HA 0.363 4.832 4.470 -0.001 0.000 0.298 199 S C 0.394 174.908 174.600 -0.144 0.000 1.118 199 S CA -0.852 57.316 58.200 -0.053 0.000 1.083 199 S CB 1.401 64.605 63.200 0.007 0.000 0.971 199 S HN 0.369 nan 8.310 nan 0.000 0.478 200 V N 2.813 122.588 119.914 -0.232 0.000 6.864 200 V HA 0.536 4.655 4.120 -0.001 0.000 0.260 200 V C 2.025 178.038 176.094 -0.134 0.000 1.672 200 V CA 0.131 62.248 62.300 -0.305 0.000 0.602 200 V CB -0.686 30.694 31.823 -0.739 0.000 1.589 200 V HN 0.883 nan 8.190 nan 0.000 0.353 201 A N 1.392 124.150 122.820 -0.104 0.000 1.889 201 A HA 0.046 4.365 4.320 -0.001 0.000 0.209 201 A C -0.143 177.291 177.584 -0.251 0.000 1.315 201 A CA 1.796 53.740 52.037 -0.157 0.000 0.611 201 A CB -2.071 16.842 19.000 -0.146 0.000 0.950 201 A HN 0.717 nan 8.150 nan 0.000 0.477 202 P HA 0.125 nan 4.420 nan 0.000 0.257 202 P C -0.835 176.168 177.300 -0.495 0.000 1.325 202 P CA 0.040 62.795 63.100 -0.575 0.000 0.850 202 P CB 0.108 31.313 31.700 -0.824 0.000 1.324 203 W N 1.029 122.339 121.300 0.016 0.000 2.689 203 W HA 0.261 4.920 4.660 -0.002 0.000 0.340 203 W C 1.035 177.571 176.519 0.028 0.000 1.060 203 W CA -0.378 57.002 57.345 0.059 0.000 1.218 203 W CB 1.229 30.794 29.460 0.175 0.000 1.410 203 W HN -0.207 nan 8.180 nan 0.000 0.528 204 T N -0.891 113.830 114.554 0.278 0.000 2.887 204 T HA 0.097 4.446 4.350 -0.001 0.000 0.371 204 T C 1.303 176.120 174.700 0.196 0.000 1.126 204 T CA 0.316 62.518 62.100 0.170 0.000 1.043 204 T CB 0.912 69.859 68.868 0.131 0.000 1.362 204 T HN 0.451 nan 8.240 nan 0.000 0.525 205 R N 0.175 120.759 120.500 0.140 0.000 2.066 205 R HA 0.045 4.385 4.340 -0.001 0.000 0.224 205 R C 2.452 178.854 176.300 0.169 0.000 1.122 205 R CA 1.029 57.224 56.100 0.158 0.000 0.974 205 R CB -0.443 29.916 30.300 0.098 0.000 0.871 205 R HN 0.715 nan 8.270 nan 0.000 0.435 206 E N 0.702 120.969 120.200 0.112 0.000 2.110 206 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 206 E C 1.744 178.379 176.600 0.059 0.000 0.988 206 E CA 1.660 58.102 56.400 0.071 0.000 0.804 206 E CB -0.041 29.690 29.700 0.052 0.000 0.745 206 E HN 0.457 nan 8.360 nan 0.000 0.458 207 E N -0.292 119.969 120.200 0.102 0.000 2.110 207 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 207 E C 1.636 178.218 176.600 -0.030 0.000 0.988 207 E CA 0.894 57.331 56.400 0.061 0.000 0.804 207 E CB -0.202 29.613 29.700 0.192 0.000 0.745 207 E HN 0.396 nan 8.360 nan 0.000 0.458 208 W N 1.897 123.126 121.300 -0.118 0.000 2.418 208 W HA -0.167 4.492 4.660 -0.002 0.000 0.319 208 W C 2.131 178.558 176.519 -0.153 0.000 1.183 208 W CA 1.522 58.758 57.345 -0.183 0.000 1.327 208 W CB -0.140 29.287 29.460 -0.055 0.000 1.163 208 W HN 0.074 nan 8.180 nan 0.000 0.479 209 Q N 2.054 121.852 119.800 -0.003 0.000 2.437 209 Q HA -0.224 4.115 4.340 -0.001 0.000 0.210 209 Q C 1.885 177.763 176.000 -0.204 0.000 0.972 209 Q CA 1.894 57.610 55.803 -0.145 0.000 0.903 209 Q CB -0.776 27.975 28.738 0.022 0.000 0.967 209 Q HN 0.584 nan 8.270 nan 0.000 0.486 210 R N 0.588 120.984 120.500 -0.173 0.000 2.115 210 R HA 0.005 4.344 4.340 -0.001 0.000 0.226 210 R C 1.949 178.092 176.300 -0.262 0.000 1.100 210 R CA 1.120 57.115 56.100 -0.175 0.000 0.980 210 R CB -0.087 30.147 30.300 -0.110 0.000 0.875 210 R HN 0.106 nan 8.270 nan 0.000 0.445 211 K N 0.419 120.573 120.400 -0.411 0.000 2.001 211 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 211 K C 1.870 178.165 176.600 -0.508 0.000 1.048 211 K CA 1.210 57.191 56.287 -0.510 0.000 0.932 211 K CB -0.246 31.795 32.500 -0.766 0.000 0.715 211 K HN 0.035 nan 8.250 nan 0.000 0.437 212 L N 2.109 122.929 121.223 -0.671 0.000 2.270 212 L HA -0.238 4.101 4.340 -0.001 0.000 0.217 212 L C 1.866 178.596 176.870 -0.233 0.000 1.107 212 L CA 1.674 56.237 54.840 -0.462 0.000 0.772 212 L CB -0.464 41.311 42.059 -0.473 0.000 0.902 212 L HN 0.231 nan 8.230 nan 0.000 0.439 213 E N -1.491 118.582 120.200 -0.212 0.000 2.016 213 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 213 E C 2.308 178.870 176.600 -0.063 0.000 0.985 213 E CA 0.455 56.788 56.400 -0.112 0.000 0.802 213 E CB -0.106 29.528 29.700 -0.111 0.000 0.762 213 E HN 0.292 nan 8.360 nan 0.000 0.448 214 R N 1.065 121.501 120.500 -0.106 0.000 2.112 214 R HA -0.230 4.109 4.340 -0.001 0.000 0.242 214 R C 2.191 178.441 176.300 -0.082 0.000 1.137 214 R CA 1.610 57.656 56.100 -0.090 0.000 0.944 214 R CB -0.538 29.690 30.300 -0.120 0.000 0.857 214 R HN 0.306 nan 8.270 nan 0.000 0.435 215 E N -0.724 119.403 120.200 -0.122 0.000 2.086 215 E HA -0.263 4.086 4.350 -0.001 0.000 0.200 215 E C 1.840 178.416 176.600 -0.039 0.000 1.012 215 E CA 1.904 58.241 56.400 -0.105 0.000 0.812 215 E CB -0.296 29.313 29.700 -0.151 0.000 0.743 215 E HN 0.379 nan 8.360 nan 0.000 0.453 216 Y N 1.060 121.290 120.300 -0.117 0.000 2.163 216 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 216 Y C 2.195 178.055 175.900 -0.068 0.000 1.136 216 Y CA 1.385 59.436 58.100 -0.083 0.000 1.147 216 Y CB 0.223 38.637 38.460 -0.077 0.000 0.987 216 Y HN -0.026 nan 8.280 nan 0.000 0.509 217 Q N -0.089 119.755 119.800 0.074 0.000 2.436 217 Q HA -0.119 4.220 4.340 -0.001 0.000 0.209 217 Q C 1.074 177.034 176.000 -0.066 0.000 0.965 217 Q CA 1.157 56.963 55.803 0.006 0.000 0.910 217 Q CB -0.014 28.752 28.738 0.045 0.000 0.980 217 Q HN 0.594 nan 8.270 nan 0.000 0.491 218 D N 0.109 120.462 120.400 -0.079 0.000 2.183 218 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 218 D C 1.746 177.980 176.300 -0.111 0.000 0.962 218 D CA 0.371 54.319 54.000 -0.086 0.000 0.849 218 D CB 0.246 40.996 40.800 -0.083 0.000 0.978 218 D HN 0.113 nan 8.370 nan 0.000 0.488 219 I N 0.968 121.446 120.570 -0.153 0.000 2.406 219 I HA -0.043 4.126 4.170 -0.001 0.000 0.249 219 I C 2.252 178.250 176.117 -0.198 0.000 1.122 219 I CA 0.515 61.715 61.300 -0.165 0.000 1.431 219 I CB -1.198 36.694 38.000 -0.180 0.000 1.087 219 I HN -0.128 nan 8.210 nan 0.000 0.424 220 A N 0.674 123.322 122.820 -0.287 0.000 2.066 220 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 220 A C 2.449 179.949 177.584 -0.141 0.000 1.157 220 A CA 1.306 53.179 52.037 -0.273 0.000 0.670 220 A CB -0.476 18.294 19.000 -0.383 0.000 0.804 220 A HN 0.366 nan 8.150 nan 0.000 0.453 221 A N -0.717 122.039 122.820 -0.108 0.000 2.066 221 A HA 0.281 4.600 4.320 -0.001 0.000 0.218 221 A C 0.897 178.447 177.584 -0.056 0.000 1.157 221 A CA 0.329 52.326 52.037 -0.067 0.000 0.670 221 A CB -0.393 18.574 19.000 -0.055 0.000 0.804 221 A HN 0.359 nan 8.150 nan 0.000 0.453 222 L N -0.124 121.061 121.223 -0.063 0.000 2.479 222 L HA 0.219 4.558 4.340 -0.001 0.000 0.270 222 L C -2.054 174.794 176.870 -0.037 0.000 1.236 222 L CA -1.715 53.098 54.840 -0.045 0.000 0.823 222 L CB -0.620 41.412 42.059 -0.045 0.000 1.098 222 L HN 0.038 nan 8.230 nan 0.000 0.500 223 P HA 0.051 nan 4.420 nan 0.000 0.271 223 P C 0.270 177.561 177.300 -0.015 0.000 1.218 223 P CA -0.247 62.843 63.100 -0.017 0.000 0.780 223 P CB 0.383 32.078 31.700 -0.009 0.000 0.901 224 Q N 2.417 122.206 119.800 -0.018 0.000 2.152 224 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 224 Q C 0.858 176.859 176.000 0.001 0.000 0.985 224 Q CA 1.783 57.575 55.803 -0.019 0.000 0.863 224 Q CB -0.196 28.524 28.738 -0.031 0.000 0.904 224 Q HN 0.476 nan 8.270 nan 0.000 0.422 225 N N -0.349 118.356 118.700 0.008 0.000 2.327 225 N HA 0.141 4.880 4.740 -0.001 0.000 0.231 225 N C -0.802 174.742 175.510 0.056 0.000 1.130 225 N CA 0.391 53.462 53.050 0.036 0.000 0.845 225 N CB 0.048 38.545 38.487 0.018 0.000 1.073 225 N HN 0.164 nan 8.380 nan 0.000 0.496 226 A N 0.912 123.759 122.820 0.045 0.000 2.520 226 A HA 0.111 4.430 4.320 -0.001 0.000 0.245 226 A C 0.376 177.987 177.584 0.044 0.000 1.072 226 A CA -0.216 51.840 52.037 0.033 0.000 0.761 226 A CB 0.243 19.251 19.000 0.013 0.000 1.004 226 A HN 0.273 nan 8.150 nan 0.000 0.499 227 K N 3.416 123.834 120.400 0.031 0.000 2.183 227 K HA 0.322 4.641 4.320 -0.001 0.000 0.272 227 K C -0.688 175.921 176.600 0.015 0.000 1.113 227 K CA 0.190 56.490 56.287 0.022 0.000 0.949 227 K CB 0.068 32.579 32.500 0.018 0.000 1.365 227 K HN 0.611 nan 8.250 nan 0.000 0.420 228 L N 2.880 124.105 121.223 0.003 0.000 2.358 228 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 228 L C 0.079 176.960 176.870 0.019 0.000 1.032 228 L CA -0.908 53.942 54.840 0.017 0.000 0.805 228 L CB 1.050 43.111 42.059 0.005 0.000 1.253 228 L HN 0.471 nan 8.230 nan 0.000 0.452 229 K N 0.511 120.952 120.400 0.069 0.000 2.589 229 K HA 0.433 4.752 4.320 -0.001 0.000 0.265 229 K C -1.545 175.152 176.600 0.161 0.000 0.935 229 K CA -0.833 55.503 56.287 0.082 0.000 0.850 229 K CB 1.555 34.089 32.500 0.056 0.000 1.372 229 K HN 0.279 nan 8.250 nan 0.000 0.420 230 I N 2.228 122.873 120.570 0.126 0.000 2.556 230 I HA 0.175 4.345 4.170 -0.001 0.000 0.284 230 I C 0.059 176.301 176.117 0.209 0.000 1.114 230 I CA -0.011 61.393 61.300 0.174 0.000 1.418 230 I CB 0.572 38.643 38.000 0.118 0.000 1.394 230 I HN 0.617 nan 8.210 nan 0.000 0.552 231 K N 8.416 129.014 120.400 0.332 0.000 2.541 231 K HA 0.551 4.870 4.320 -0.001 0.000 0.250 231 K C -1.239 175.521 176.600 0.267 0.000 0.950 231 K CA -0.557 55.858 56.287 0.214 0.000 0.805 231 K CB 2.201 34.709 32.500 0.014 0.000 1.166 231 K HN 0.908 nan 8.250 nan 0.000 0.430 232 R N 2.025 122.640 120.500 0.191 0.000 2.692 232 R HA 0.505 4.844 4.340 -0.001 0.000 0.269 232 R C -3.025 173.361 176.300 0.143 0.000 1.030 232 R CA -2.106 54.064 56.100 0.116 0.000 0.882 232 R CB 1.008 31.143 30.300 -0.276 0.000 1.250 232 R HN 0.242 nan 8.270 nan 0.000 0.465 233 P HA 0.049 nan 4.420 nan 0.000 0.271 233 P C -0.349 176.881 177.300 -0.117 0.000 1.216 233 P CA -0.436 62.573 63.100 -0.152 0.000 0.776 233 P CB 0.675 32.325 31.700 -0.084 0.000 0.881 234 V N 4.186 124.008 119.914 -0.154 0.000 2.530 234 V HA 0.097 4.216 4.120 -0.001 0.000 0.282 234 V C 1.026 177.071 176.094 -0.081 0.000 1.048 234 V CA -0.279 61.973 62.300 -0.081 0.000 0.997 234 V CB 0.325 32.114 31.823 -0.056 0.000 0.987 234 V HN 0.473 nan 8.190 nan 0.000 0.477 235 K N 3.121 123.491 120.400 -0.051 0.000 2.401 235 K HA 0.180 4.500 4.320 -0.001 0.000 0.278 235 K C -0.105 176.455 176.600 -0.066 0.000 1.018 235 K CA -0.200 56.054 56.287 -0.055 0.000 0.981 235 K CB 1.292 33.766 32.500 -0.043 0.000 0.933 235 K HN 0.546 nan 8.250 nan 0.000 0.477 236 V N 5.320 125.164 119.914 -0.116 0.000 2.584 236 V HA -0.121 3.998 4.120 -0.001 0.000 0.303 236 V C -0.142 175.930 176.094 -0.036 0.000 1.035 236 V CA 0.685 62.894 62.300 -0.151 0.000 1.172 236 V CB 0.311 31.848 31.823 -0.477 0.000 0.896 236 V HN 0.834 nan 8.190 nan 0.000 0.486 237 Q N 7.874 127.725 119.800 0.084 0.000 2.399 237 Q HA 0.748 5.087 4.340 -0.001 0.000 0.276 237 Q C -2.925 173.184 176.000 0.183 0.000 1.098 237 Q CA -2.396 53.495 55.803 0.146 0.000 0.827 237 Q CB 2.555 31.333 28.738 0.066 0.000 1.386 237 Q HN 0.494 nan 8.270 nan 0.000 0.443 238 P HA 0.347 nan 4.420 nan 0.000 0.288 238 P C -0.663 176.534 177.300 -0.171 0.000 1.267 238 P CA -0.432 62.431 63.100 -0.395 0.000 0.815 238 P CB 1.283 32.573 31.700 -0.682 0.000 0.989 239 I N -1.192 119.280 120.570 -0.164 0.000 3.294 239 I HA 0.931 5.100 4.170 -0.001 0.000 0.311 239 I C -1.386 174.721 176.117 -0.016 0.000 1.111 239 I CA -1.734 59.543 61.300 -0.039 0.000 0.976 239 I CB 2.020 40.009 38.000 -0.018 0.000 1.260 239 I HN 0.331 nan 8.210 nan 0.000 0.474 240 A N 1.813 124.624 122.820 -0.014 0.000 2.454 240 A HA 0.839 5.158 4.320 -0.001 0.000 0.302 240 A C -0.883 176.604 177.584 -0.162 0.000 1.079 240 A CA -0.836 51.099 52.037 -0.169 0.000 0.731 240 A CB 1.796 20.694 19.000 -0.171 0.000 1.299 240 A HN 0.791 nan 8.150 nan 0.000 0.413 241 R N 0.162 120.494 120.500 -0.280 0.000 2.670 241 R HA 0.697 5.036 4.340 -0.001 0.000 0.289 241 R C -1.569 174.491 176.300 -0.399 0.000 0.965 241 R CA -0.686 55.205 56.100 -0.347 0.000 0.899 241 R CB 2.349 32.426 30.300 -0.371 0.000 1.173 241 R HN 0.449 nan 8.270 nan 0.000 0.456 242 V N 1.970 121.566 119.914 -0.530 0.000 2.686 242 V HA 0.460 4.579 4.120 -0.001 0.000 0.306 242 V C -0.794 174.939 176.094 -0.603 0.000 1.065 242 V CA -0.990 61.061 62.300 -0.416 0.000 0.894 242 V CB 2.185 33.808 31.823 -0.334 0.000 1.004 242 V HN 0.652 nan 8.190 nan 0.000 0.424 243 W N 2.955 124.049 121.300 -0.344 0.000 2.632 243 W HA 0.621 5.280 4.660 -0.002 0.000 0.328 243 W C -1.123 175.127 176.519 -0.448 0.000 1.044 243 W CA -0.716 56.473 57.345 -0.259 0.000 1.225 243 W CB 2.006 31.390 29.460 -0.125 0.000 1.396 243 W HN 0.550 nan 8.180 nan 0.000 0.499 244 Y N 2.044 122.472 120.300 0.213 0.000 2.361 244 Y HA 0.148 4.697 4.550 -0.001 0.000 0.332 244 Y C 1.570 177.561 175.900 0.150 0.000 1.101 244 Y CA -0.563 57.626 58.100 0.150 0.000 1.137 244 Y CB 1.504 40.024 38.460 0.100 0.000 1.207 244 Y HN 0.286 nan 8.280 nan 0.000 0.463 245 K N 2.066 122.619 120.400 0.255 0.000 2.103 245 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 245 K C 1.872 178.558 176.600 0.144 0.000 1.048 245 K CA 1.283 57.667 56.287 0.161 0.000 0.930 245 K CB -0.522 32.050 32.500 0.120 0.000 0.716 245 K HN 1.084 nan 8.250 nan 0.000 0.444 246 G N 1.829 110.721 108.800 0.154 0.000 2.679 246 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 246 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 246 G C 0.405 175.374 174.900 0.115 0.000 1.267 246 G CA 1.440 46.607 45.100 0.113 0.000 0.799 246 G HN 0.540 nan 8.290 nan 0.000 0.606 247 D N -0.970 119.518 120.400 0.147 0.000 2.350 247 D HA 0.385 5.024 4.640 -0.001 0.000 0.245 247 D C 0.082 176.494 176.300 0.187 0.000 1.036 247 D CA -0.854 53.227 54.000 0.135 0.000 0.848 247 D CB 1.428 42.290 40.800 0.103 0.000 1.307 247 D HN -0.008 nan 8.370 nan 0.000 0.469 248 Q N 0.169 120.067 119.800 0.163 0.000 2.518 248 Q HA 0.020 4.359 4.340 -0.001 0.000 0.217 248 Q C -0.035 176.122 176.000 0.262 0.000 0.974 248 Q CA 0.586 56.518 55.803 0.214 0.000 0.971 248 Q CB -0.249 28.569 28.738 0.132 0.000 0.988 248 Q HN 0.301 nan 8.270 nan 0.000 0.536 249 K N 1.334 121.852 120.400 0.196 0.000 2.182 249 K HA 0.205 4.524 4.320 -0.001 0.000 0.262 249 K C -0.738 175.829 176.600 -0.055 0.000 0.957 249 K CA -0.445 55.900 56.287 0.097 0.000 0.842 249 K CB 0.926 33.462 32.500 0.059 0.000 1.099 249 K HN 0.206 nan 8.250 nan 0.000 0.438 250 Q N 1.274 120.907 119.800 -0.279 0.000 2.266 250 Q HA 0.542 4.881 4.340 -0.001 0.000 0.261 250 Q C -0.911 174.851 176.000 -0.396 0.000 0.985 250 Q CA -1.099 54.259 55.803 -0.742 0.000 0.873 250 Q CB 1.945 29.839 28.738 -1.408 0.000 1.306 250 Q HN 0.134 nan 8.270 nan 0.000 0.447 251 V N 2.200 121.914 119.914 -0.332 0.000 2.459 251 V HA 0.271 4.390 4.120 -0.001 0.000 0.295 251 V C -0.313 175.680 176.094 -0.169 0.000 1.029 251 V CA -0.697 61.504 62.300 -0.164 0.000 0.874 251 V CB 1.367 33.210 31.823 0.033 0.000 0.985 251 V HN 0.894 nan 8.190 nan 0.000 0.438 252 Q N 4.648 124.326 119.800 -0.203 0.000 2.230 252 Q HA 0.497 4.837 4.340 -0.001 0.000 0.253 252 Q C -1.234 174.643 176.000 -0.203 0.000 0.919 252 Q CA -0.572 55.153 55.803 -0.130 0.000 0.908 252 Q CB 1.442 30.113 28.738 -0.111 0.000 1.245 252 Q HN 0.839 nan 8.270 nan 0.000 0.437 253 H N 1.260 120.291 119.070 -0.064 0.000 2.679 253 H HA 0.437 4.992 4.556 -0.002 0.000 0.360 253 H C -0.642 174.686 175.328 0.000 0.000 1.105 253 H CA -0.718 55.321 56.048 -0.015 0.000 1.196 253 H CB 1.958 31.724 29.762 0.006 0.000 1.636 253 H HN 0.934 nan 8.280 nan 0.000 0.531 254 A N 1.389 124.278 122.820 0.117 0.000 2.586 254 A HA 0.015 4.334 4.320 -0.001 0.000 0.231 254 A C 0.527 178.187 177.584 0.128 0.000 1.055 254 A CA 0.108 52.202 52.037 0.096 0.000 0.756 254 A CB -0.098 18.955 19.000 0.088 0.000 0.988 254 A HN 0.819 nan 8.150 nan 0.000 0.509 255 C N 4.671 124.028 119.300 0.095 0.000 3.290 255 C HA 0.471 4.930 4.460 -0.001 0.000 0.206 255 C C -1.387 173.655 174.990 0.086 0.000 1.639 255 C CA -0.705 58.378 59.018 0.108 0.000 1.408 255 C CB 0.020 27.835 27.740 0.125 0.000 2.197 255 C HN 0.769 nan 8.230 nan 0.000 0.508 256 P HA 0.058 nan 4.420 nan 0.000 0.231 256 P C 0.420 177.833 177.300 0.187 0.000 1.168 256 P CA 1.213 64.393 63.100 0.133 0.000 0.779 256 P CB 0.176 31.966 31.700 0.151 0.000 0.844 257 T N -4.426 110.253 114.554 0.209 0.000 2.883 257 T HA 0.596 4.945 4.350 -0.001 0.000 0.296 257 T C -3.313 171.497 174.700 0.185 0.000 1.117 257 T CA -2.738 59.508 62.100 0.245 0.000 1.006 257 T CB 1.631 70.808 68.868 0.516 0.000 1.191 257 T HN -0.307 nan 8.240 nan 0.000 0.508 258 P HA 0.274 nan 4.420 nan 0.000 0.276 258 P C -0.067 177.390 177.300 0.262 0.000 1.235 258 P CA -0.575 62.588 63.100 0.105 0.000 0.772 258 P CB 0.264 31.950 31.700 -0.024 0.000 0.871 259 L N 4.068 125.413 121.223 0.204 0.000 2.525 259 L HA 0.086 4.425 4.340 -0.001 0.000 0.278 259 L C 0.643 177.629 176.870 0.194 0.000 1.218 259 L CA 0.355 55.293 54.840 0.163 0.000 0.878 259 L CB -0.265 41.850 42.059 0.093 0.000 1.127 259 L HN 0.313 nan 8.230 nan 0.000 0.492 260 I N 3.019 123.694 120.570 0.175 0.000 2.307 260 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 260 I C 0.369 176.549 176.117 0.105 0.000 1.021 260 I CA 0.024 61.440 61.300 0.192 0.000 1.224 260 I CB 1.336 39.463 38.000 0.212 0.000 1.376 260 I HN 0.615 nan 8.210 nan 0.000 0.470 261 A N 7.798 130.690 122.820 0.120 0.000 2.317 261 A HA 0.849 5.168 4.320 -0.001 0.000 0.327 261 A C -0.602 177.050 177.584 0.113 0.000 1.178 261 A CA -0.533 51.546 52.037 0.071 0.000 0.817 261 A CB 0.765 19.804 19.000 0.065 0.000 1.189 261 A HN 0.714 nan 8.150 nan 0.000 0.489 262 L N 3.626 124.888 121.223 0.066 0.000 2.294 262 L HA 0.374 4.713 4.340 -0.001 0.000 0.283 262 L C -0.968 175.984 176.870 0.136 0.000 1.015 262 L CA -0.621 54.282 54.840 0.105 0.000 0.831 262 L CB 1.327 43.422 42.059 0.060 0.000 1.217 262 L HN 0.481 nan 8.230 nan 0.000 0.420 263 I N 2.778 123.434 120.570 0.143 0.000 2.310 263 I HA 0.166 4.335 4.170 -0.001 0.000 0.287 263 I C 0.348 176.542 176.117 0.130 0.000 1.073 263 I CA -0.583 60.795 61.300 0.131 0.000 1.216 263 I CB 0.337 38.401 38.000 0.107 0.000 1.415 263 I HN 0.544 nan 8.210 nan 0.000 0.480 264 N N 4.948 123.727 118.700 0.131 0.000 2.458 264 N HA 0.028 4.767 4.740 -0.001 0.000 0.258 264 N C 1.245 176.809 175.510 0.090 0.000 1.219 264 N CA 0.246 53.363 53.050 0.112 0.000 0.902 264 N CB 0.734 39.284 38.487 0.106 0.000 1.076 264 N HN 0.493 nan 8.380 nan 0.000 0.455 265 R N 1.095 121.642 120.500 0.079 0.000 2.308 265 R HA 0.222 4.561 4.340 -0.001 0.000 0.202 265 R C -0.089 176.240 176.300 0.049 0.000 0.898 265 R CA -0.038 56.099 56.100 0.061 0.000 1.046 265 R CB 0.215 30.549 30.300 0.057 0.000 1.026 265 R HN 0.395 nan 8.270 nan 0.000 0.512 266 D N 1.225 121.655 120.400 0.050 0.000 2.371 266 D HA -0.044 4.595 4.640 -0.001 0.000 0.221 266 D C 0.559 176.880 176.300 0.036 0.000 0.986 266 D CA 0.675 54.698 54.000 0.038 0.000 0.899 266 D CB 0.096 40.917 40.800 0.036 0.000 0.902 266 D HN 0.232 nan 8.370 nan 0.000 0.530 267 N N -0.558 118.169 118.700 0.045 0.000 2.322 267 N HA 0.077 4.817 4.740 -0.001 0.000 0.181 267 N C 1.426 176.962 175.510 0.044 0.000 1.088 267 N CA 0.812 53.889 53.050 0.044 0.000 0.885 267 N CB 0.842 39.363 38.487 0.056 0.000 1.013 267 N HN 0.155 nan 8.380 nan 0.000 0.472 268 G N 0.571 109.398 108.800 0.045 0.000 2.155 268 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 268 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 268 G C 0.407 175.336 174.900 0.049 0.000 0.983 268 G CA 0.399 45.525 45.100 0.042 0.000 0.676 268 G HN 0.626 nan 8.290 nan 0.000 0.528 269 A N -0.106 122.751 122.820 0.061 0.000 2.613 269 A HA 0.511 4.830 4.320 -0.001 0.000 0.230 269 A C 1.392 179.012 177.584 0.060 0.000 1.051 269 A CA 1.444 53.524 52.037 0.071 0.000 0.754 269 A CB 0.148 19.203 19.000 0.090 0.000 0.979 269 A HN 1.894 nan 8.150 nan 0.000 0.510 270 G N -0.722 108.112 108.800 0.058 0.000 2.547 270 G HA2 0.490 4.449 3.960 -0.001 0.000 0.291 270 G HA3 0.490 4.449 3.960 -0.001 0.000 0.291 270 G C -0.404 174.524 174.900 0.045 0.000 1.211 270 G CA -0.478 44.648 45.100 0.045 0.000 0.950 270 G HN 0.956 nan 8.290 nan 0.000 0.504 271 V N 2.030 121.964 119.914 0.034 0.000 2.385 271 V HA 0.213 4.332 4.120 -0.001 0.000 0.269 271 V C -1.705 174.405 176.094 0.026 0.000 1.043 271 V CA -1.055 61.263 62.300 0.030 0.000 0.906 271 V CB 0.906 32.742 31.823 0.020 0.000 0.995 271 V HN 0.527 nan 8.190 nan 0.000 0.467 272 P HA 0.117 nan 4.420 nan 0.000 0.269 272 P C -0.621 176.692 177.300 0.023 0.000 1.209 272 P CA -0.250 62.865 63.100 0.026 0.000 0.776 272 P CB 0.390 32.107 31.700 0.029 0.000 0.876 273 D N 2.186 122.594 120.400 0.013 0.000 2.336 273 D HA 0.127 4.767 4.640 -0.001 0.000 0.249 273 D C -0.960 175.361 176.300 0.035 0.000 1.213 273 D CA -0.101 53.906 54.000 0.013 0.000 0.870 273 D CB 0.138 40.928 40.800 -0.017 0.000 1.076 273 D HN -0.103 nan 8.370 nan 0.000 0.483 274 V N 4.652 124.608 119.914 0.069 0.000 2.311 274 V HA 0.557 4.677 4.120 -0.001 0.000 0.275 274 V C 1.346 177.555 176.094 0.192 0.000 1.022 274 V CA -0.764 61.620 62.300 0.141 0.000 0.830 274 V CB 0.963 32.888 31.823 0.169 0.000 1.012 274 V HN 0.630 nan 8.190 nan 0.000 0.452 275 G N 4.153 113.072 108.800 0.199 0.000 2.634 275 G HA2 0.406 4.365 3.960 -0.001 0.000 0.255 275 G HA3 0.406 4.365 3.960 -0.001 0.000 0.255 275 G C 0.009 175.137 174.900 0.380 0.000 1.205 275 G CA -0.367 44.863 45.100 0.217 0.000 0.884 275 G HN 0.810 nan 8.290 nan 0.000 0.549 276 E N -1.411 118.947 120.200 0.263 0.000 2.267 276 E HA 0.550 4.899 4.350 -0.001 0.000 0.258 276 E C -1.235 175.317 176.600 -0.081 0.000 1.074 276 E CA -0.956 55.593 56.400 0.248 0.000 0.915 276 E CB 1.571 31.407 29.700 0.228 0.000 1.186 276 E HN 0.247 nan 8.360 nan 0.000 0.439 277 L N 1.701 122.523 121.223 -0.668 0.000 2.319 277 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 277 L C -1.006 175.699 176.870 -0.274 0.000 1.005 277 L CA -0.609 53.819 54.840 -0.686 0.000 0.828 277 L CB 1.056 42.268 42.059 -1.410 0.000 1.227 277 L HN 0.582 nan 8.230 nan 0.000 0.415 278 L N 3.762 124.986 121.223 0.002 0.000 2.456 278 L HA 0.354 4.693 4.340 -0.001 0.000 0.257 278 L C 0.380 177.419 176.870 0.283 0.000 1.162 278 L CA -0.836 54.078 54.840 0.124 0.000 0.808 278 L CB 0.506 42.637 42.059 0.120 0.000 1.136 278 L HN 0.640 nan 8.230 nan 0.000 0.466 279 N N 0.261 119.067 118.700 0.175 0.000 2.441 279 N HA -0.026 4.713 4.740 -0.001 0.000 0.251 279 N C -0.524 175.029 175.510 0.072 0.000 1.242 279 N CA 0.013 53.147 53.050 0.139 0.000 0.898 279 N CB 0.258 38.775 38.487 0.050 0.000 1.100 279 N HN 0.328 nan 8.380 nan 0.000 0.443 280 Y N 0.678 120.776 120.300 -0.337 0.000 2.336 280 Y HA 0.150 4.699 4.550 -0.001 0.000 0.331 280 Y C -0.078 175.635 175.900 -0.311 0.000 1.211 280 Y CA -0.269 57.453 58.100 -0.630 0.000 1.346 280 Y CB 0.722 38.458 38.460 -1.207 0.000 1.271 280 Y HN 0.443 nan 8.280 nan 0.000 0.538 281 D N 4.441 124.341 120.400 -0.833 0.000 2.429 281 D HA 0.310 4.949 4.640 -0.001 0.000 0.255 281 D C 0.508 176.340 176.300 -0.779 0.000 1.257 281 D CA 0.220 53.837 54.000 -0.638 0.000 0.890 281 D CB 0.661 41.279 40.800 -0.304 0.000 1.267 281 D HN 0.744 nan 8.370 nan 0.000 0.521 282 A N 2.787 125.041 122.820 -0.943 0.000 1.971 282 A HA -0.224 4.095 4.320 -0.001 0.000 0.222 282 A C 1.596 179.027 177.584 -0.255 0.000 1.182 282 A CA 1.924 53.632 52.037 -0.549 0.000 0.649 282 A CB -0.254 18.653 19.000 -0.154 0.000 0.818 282 A HN 0.519 nan 8.150 nan 0.000 0.458 283 D N -1.699 118.577 120.400 -0.207 0.000 2.370 283 D HA 0.093 4.732 4.640 -0.001 0.000 0.230 283 D C 0.039 176.276 176.300 -0.105 0.000 1.143 283 D CA 0.185 54.120 54.000 -0.108 0.000 0.834 283 D CB -0.356 40.394 40.800 -0.085 0.000 0.944 283 D HN 0.342 nan 8.370 nan 0.000 0.504 284 N N 0.079 118.692 118.700 -0.146 0.000 2.725 284 N HA 0.077 4.816 4.740 -0.001 0.000 0.225 284 N C -2.090 173.353 175.510 -0.112 0.000 1.465 284 N CA -0.310 52.677 53.050 -0.105 0.000 0.830 284 N CB 0.528 38.955 38.487 -0.101 0.000 1.460 284 N HN -0.152 nan 8.380 nan 0.000 0.538 285 V N 1.652 121.508 119.914 -0.096 0.000 2.334 285 V HA 0.453 4.572 4.120 -0.001 0.000 0.281 285 V C -0.357 175.612 176.094 -0.208 0.000 1.016 285 V CA -0.617 61.593 62.300 -0.150 0.000 0.832 285 V CB 1.428 33.163 31.823 -0.148 0.000 0.999 285 V HN 0.291 nan 8.190 nan 0.000 0.439 286 Q N 3.487 123.186 119.800 -0.170 0.000 2.322 286 Q HA 0.331 4.671 4.340 -0.001 0.000 0.256 286 Q C -0.652 175.253 176.000 -0.158 0.000 0.960 286 Q CA -0.299 55.448 55.803 -0.093 0.000 0.934 286 Q CB 1.025 29.752 28.738 -0.020 0.000 1.200 286 Q HN 0.718 nan 8.270 nan 0.000 0.435 287 H N 1.949 121.046 119.070 0.044 0.000 2.723 287 H HA 0.192 4.748 4.556 -0.002 0.000 0.294 287 H C 1.114 176.485 175.328 0.071 0.000 1.079 287 H CA -0.388 55.691 56.048 0.053 0.000 1.411 287 H CB 1.051 30.829 29.762 0.027 0.000 1.439 287 H HN 0.319 nan 8.280 nan 0.000 0.474 288 R N 2.163 122.769 120.500 0.178 0.000 2.083 288 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 288 R C -0.331 176.119 176.300 0.250 0.000 1.137 288 R CA 1.417 57.621 56.100 0.174 0.000 0.951 288 R CB 0.076 30.469 30.300 0.156 0.000 0.851 288 R HN 0.656 nan 8.270 nan 0.000 0.434 289 Y N -0.065 120.304 120.300 0.116 0.000 2.307 289 Y HA 0.302 4.851 4.550 -0.002 0.000 0.323 289 Y C -1.436 174.519 175.900 0.092 0.000 1.100 289 Y CA -1.267 56.885 58.100 0.086 0.000 1.140 289 Y CB 0.902 39.400 38.460 0.064 0.000 1.159 289 Y HN -0.238 nan 8.280 nan 0.000 0.436 290 K N 8.775 128.986 120.400 -0.315 0.000 2.527 290 K HA 0.504 4.823 4.320 -0.001 0.000 0.240 290 K C -2.626 173.671 176.600 -0.505 0.000 0.989 290 K CA -1.728 54.300 56.287 -0.431 0.000 0.985 290 K CB 0.707 32.970 32.500 -0.395 0.000 1.221 290 K HN 0.485 nan 8.250 nan 0.000 0.458 291 P HA 0.037 nan 4.420 nan 0.000 0.272 291 P C -1.058 176.112 177.300 -0.217 0.000 1.240 291 P CA -0.294 62.573 63.100 -0.389 0.000 0.791 291 P CB 0.646 32.154 31.700 -0.321 0.000 0.978 292 Q N 0.228 119.949 119.800 -0.131 0.000 2.299 292 Q HA 0.540 4.879 4.340 -0.001 0.000 0.246 292 Q C 0.243 176.185 176.000 -0.098 0.000 0.935 292 Q CA -0.579 55.161 55.803 -0.106 0.000 0.887 292 Q CB 0.049 28.742 28.738 -0.075 0.000 1.223 292 Q HN 0.567 nan 8.270 nan 0.000 0.439 293 A N 1.916 124.671 122.820 -0.107 0.000 2.429 293 A HA 0.212 4.531 4.320 -0.001 0.000 0.242 293 A C -0.037 177.489 177.584 -0.097 0.000 1.088 293 A CA -0.488 51.482 52.037 -0.113 0.000 0.784 293 A CB -0.051 18.853 19.000 -0.160 0.000 1.038 293 A HN 0.793 nan 8.150 nan 0.000 0.501 294 Q N 0.655 120.400 119.800 -0.092 0.000 2.454 294 Q HA 0.451 4.790 4.340 -0.001 0.000 0.247 294 Q C -2.368 173.579 176.000 -0.089 0.000 1.028 294 Q CA -1.398 54.361 55.803 -0.073 0.000 0.910 294 Q CB -0.302 28.402 28.738 -0.058 0.000 1.276 294 Q HN 0.498 nan 8.270 nan 0.000 0.489 295 P HA 0.144 nan 4.420 nan 0.000 0.276 295 P C -1.182 176.083 177.300 -0.059 0.000 1.253 295 P CA 0.193 63.258 63.100 -0.058 0.000 0.766 295 P CB 0.520 32.200 31.700 -0.033 0.000 0.845 296 L N 3.276 124.453 121.223 -0.077 0.000 2.401 296 L HA 0.582 4.921 4.340 -0.001 0.000 0.266 296 L C 0.417 177.326 176.870 0.065 0.000 0.991 296 L CA -0.966 53.842 54.840 -0.054 0.000 0.818 296 L CB 2.970 44.866 42.059 -0.271 0.000 1.321 296 L HN 0.355 nan 8.230 nan 0.000 0.413 297 R N 2.798 123.398 120.500 0.166 0.000 2.439 297 R HA 0.481 4.820 4.340 -0.001 0.000 0.310 297 R C -1.315 175.120 176.300 0.226 0.000 0.955 297 R CA -0.812 55.397 56.100 0.182 0.000 0.853 297 R CB 1.527 31.874 30.300 0.078 0.000 1.171 297 R HN 0.462 nan 8.270 nan 0.000 0.449 298 L N 5.609 126.934 121.223 0.171 0.000 2.534 298 L HA 0.114 4.453 4.340 -0.001 0.000 0.271 298 L C 0.436 177.217 176.870 -0.147 0.000 1.178 298 L CA 0.604 55.343 54.840 -0.169 0.000 0.907 298 L CB 0.698 42.658 42.059 -0.165 0.000 1.164 298 L HN 0.959 nan 8.230 nan 0.000 0.482 299 I N 4.950 125.401 120.570 -0.199 0.000 3.194 299 I HA 0.286 4.455 4.170 -0.001 0.000 0.271 299 I C 0.368 176.394 176.117 -0.152 0.000 1.150 299 I CA 0.528 61.749 61.300 -0.131 0.000 1.440 299 I CB 0.457 38.405 38.000 -0.085 0.000 1.276 299 I HN 0.475 nan 8.210 nan 0.000 0.457 300 I N 2.167 122.623 120.570 -0.189 0.000 2.464 300 I HA 0.284 4.453 4.170 -0.001 0.000 0.277 300 I C -1.856 174.138 176.117 -0.205 0.000 1.040 300 I CA -1.683 59.517 61.300 -0.167 0.000 1.153 300 I CB 1.270 39.194 38.000 -0.125 0.000 1.274 300 I HN -0.025 nan 8.210 nan 0.000 0.469 301 P HA -0.232 nan 4.420 nan 0.000 0.214 301 P C 1.452 178.598 177.300 -0.258 0.000 1.169 301 P CA 1.774 64.729 63.100 -0.242 0.000 0.908 301 P CB 0.023 31.633 31.700 -0.150 0.000 0.791 302 R N 0.337 120.767 120.500 -0.115 0.000 2.115 302 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 302 R C 1.873 178.173 176.300 -0.000 0.000 1.133 302 R CA 1.827 57.914 56.100 -0.022 0.000 0.935 302 R CB -2.022 28.338 30.300 0.099 0.000 0.853 302 R HN 0.201 nan 8.270 nan 0.000 0.433 303 L N 1.087 122.314 121.223 0.007 0.000 2.675 303 L HA 0.139 4.478 4.340 -0.001 0.000 0.239 303 L C -0.144 176.809 176.870 0.139 0.000 1.151 303 L CA 0.034 54.930 54.840 0.093 0.000 0.905 303 L CB -1.071 41.022 42.059 0.056 0.000 1.057 303 L HN 0.355 nan 8.230 nan 0.000 0.435 304 H N 0.207 119.247 119.070 -0.049 0.000 2.604 304 H HA -0.159 4.396 4.556 -0.001 0.000 0.321 304 H C -0.050 175.179 175.328 -0.165 0.000 1.132 304 H CA 0.378 56.381 56.048 -0.076 0.000 1.129 304 H CB -0.982 28.834 29.762 0.090 0.000 1.526 304 H HN 0.336 nan 8.280 nan 0.000 0.415 305 L N 1.607 122.649 121.223 -0.303 0.000 2.325 305 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 305 L C -0.577 176.069 176.870 -0.373 0.000 1.004 305 L CA -0.706 54.023 54.840 -0.185 0.000 0.823 305 L CB 0.954 42.951 42.059 -0.103 0.000 1.236 305 L HN 0.050 nan 8.230 nan 0.000 0.415 306 Y N 2.831 123.134 120.300 0.004 0.000 2.567 306 Y HA 0.534 5.083 4.550 -0.001 0.000 0.333 306 Y C 0.126 176.017 175.900 -0.015 0.000 1.106 306 Y CA -0.812 57.283 58.100 -0.008 0.000 1.157 306 Y CB 2.003 40.458 38.460 -0.009 0.000 1.277 306 Y HN 0.220 nan 8.280 nan 0.000 0.490 307 V N 1.311 121.311 119.914 0.143 0.000 2.394 307 V HA 0.644 4.763 4.120 -0.001 0.000 0.282 307 V C 0.129 176.269 176.094 0.076 0.000 1.031 307 V CA -1.410 60.938 62.300 0.078 0.000 0.881 307 V CB 0.673 32.520 31.823 0.041 0.000 0.982 307 V HN 0.882 nan 8.190 nan 0.000 0.451 308 A N 3.283 126.131 122.820 0.047 0.000 2.524 308 A HA 0.224 4.543 4.320 -0.001 0.000 0.250 308 A C 0.393 177.986 177.584 0.017 0.000 1.078 308 A CA 0.014 52.063 52.037 0.019 0.000 0.761 308 A CB -0.148 18.856 19.000 0.008 0.000 1.012 308 A HN 0.879 nan 8.150 nan 0.000 0.500 309 D N 0.000 120.406 120.400 0.009 0.000 6.856 309 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 309 D CA 0.000 54.007 54.000 0.011 0.000 0.868 309 D CB 0.000 40.804 40.800 0.007 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683