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 2i06_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 0.000 176.333 176.300 0.055 0.000 2.045 5 D CA 0.000 54.025 54.000 0.042 0.000 0.868 5 D CB 0.000 40.827 40.800 0.045 0.000 0.688 6 L N 2.202 123.473 121.223 0.080 0.000 2.156 6 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 6 L C 2.567 179.525 176.870 0.146 0.000 1.095 6 L CA 1.093 56.006 54.840 0.121 0.000 0.770 6 L CB -0.359 41.781 42.059 0.135 0.000 0.914 6 L HN 0.140 nan 8.230 nan 0.000 0.439 7 V N -0.191 119.781 119.914 0.096 0.000 2.594 7 V HA -0.271 3.848 4.120 -0.002 0.000 0.253 7 V C 2.145 178.163 176.094 -0.127 0.000 1.069 7 V CA 1.516 63.738 62.300 -0.130 0.000 1.082 7 V CB -0.474 31.169 31.823 -0.301 0.000 0.680 7 V HN 0.413 nan 8.190 nan 0.000 0.469 8 D N -0.151 120.234 120.400 -0.026 0.000 2.123 8 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 8 D C 2.441 178.766 176.300 0.042 0.000 0.976 8 D CA 0.970 54.972 54.000 0.004 0.000 0.831 8 D CB -0.126 40.687 40.800 0.020 0.000 0.974 8 D HN 0.396 nan 8.370 nan 0.000 0.469 9 R N 0.231 120.772 120.500 0.069 0.000 2.092 9 R HA -0.066 4.273 4.340 -0.002 0.000 0.231 9 R C 2.346 178.738 176.300 0.152 0.000 1.119 9 R CA 0.228 56.390 56.100 0.104 0.000 0.970 9 R CB -0.555 29.811 30.300 0.111 0.000 0.864 9 R HN 0.133 nan 8.270 nan 0.000 0.440 10 L N 1.903 123.207 121.223 0.135 0.000 1.978 10 L HA -0.270 4.069 4.340 -0.002 0.000 0.218 10 L C 1.809 178.840 176.870 0.267 0.000 1.075 10 L CA 1.899 56.842 54.840 0.172 0.000 0.767 10 L CB -0.623 41.379 42.059 -0.095 0.000 0.890 10 L HN 0.139 nan 8.230 nan 0.000 0.434 11 N N -1.121 117.651 118.700 0.121 0.000 2.047 11 N HA -0.155 4.584 4.740 -0.002 0.000 0.193 11 N C 1.710 177.318 175.510 0.163 0.000 1.055 11 N CA 2.066 55.201 53.050 0.143 0.000 0.847 11 N CB -0.798 37.724 38.487 0.058 0.000 1.038 11 N HN 0.390 nan 8.380 nan 0.000 0.427 12 T N 1.225 115.841 114.554 0.102 0.000 2.602 12 T HA -0.221 4.128 4.350 -0.002 0.000 0.264 12 T C 1.887 176.627 174.700 0.067 0.000 1.085 12 T CA 2.526 64.669 62.100 0.073 0.000 1.164 12 T CB -0.940 67.966 68.868 0.064 0.000 0.860 12 T HN 0.382 nan 8.240 nan 0.000 0.442 13 T N 1.482 116.107 114.554 0.118 0.000 2.635 13 T HA -0.113 4.236 4.350 -0.002 0.000 0.267 13 T C 1.526 176.224 174.700 -0.003 0.000 1.040 13 T CA 1.647 63.809 62.100 0.103 0.000 1.156 13 T CB -0.613 68.402 68.868 0.246 0.000 0.863 13 T HN 0.413 nan 8.240 nan 0.000 0.430 14 F N 2.145 122.020 119.950 -0.124 0.000 2.051 14 F HA -0.048 4.478 4.527 -0.001 0.000 0.296 14 F C 2.484 178.185 175.800 -0.166 0.000 1.122 14 F CA 1.243 59.032 58.000 -0.352 0.000 1.201 14 F CB -0.242 38.490 39.000 -0.446 0.000 0.978 14 F HN -0.165 nan 8.300 nan 0.000 0.472 15 R N 0.842 121.236 120.500 -0.178 0.000 2.103 15 R HA -0.190 4.149 4.340 -0.002 0.000 0.242 15 R C 2.358 178.512 176.300 -0.242 0.000 1.142 15 R CA 1.835 57.813 56.100 -0.202 0.000 0.960 15 R CB -0.995 29.309 30.300 0.006 0.000 0.858 15 R HN 0.504 nan 8.270 nan 0.000 0.439 16 Q N -0.726 118.974 119.800 -0.167 0.000 2.002 16 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 16 Q C 2.063 177.946 176.000 -0.194 0.000 0.988 16 Q CA 1.805 57.530 55.803 -0.129 0.000 0.843 16 Q CB -0.254 28.440 28.738 -0.074 0.000 0.908 16 Q HN 0.337 nan 8.270 nan 0.000 0.420 17 M N 0.859 120.288 119.600 -0.286 0.000 2.065 17 M HA -0.242 4.237 4.480 -0.002 0.000 0.259 17 M C 1.941 178.045 176.300 -0.326 0.000 1.069 17 M CA 1.804 56.919 55.300 -0.309 0.000 1.110 17 M CB -0.528 31.864 32.600 -0.346 0.000 1.328 17 M HN 0.229 nan 8.290 nan 0.000 0.405 18 E N -0.373 119.521 120.200 -0.511 0.000 2.209 18 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 18 E C 1.831 178.298 176.600 -0.222 0.000 0.993 18 E CA 1.722 57.861 56.400 -0.435 0.000 0.819 18 E CB -0.012 29.252 29.700 -0.728 0.000 0.745 18 E HN 0.684 nan 8.360 nan 0.000 0.477 19 Q N 0.038 119.723 119.800 -0.191 0.000 2.297 19 Q HA -0.051 4.288 4.340 -0.002 0.000 0.203 19 Q C 1.720 177.694 176.000 -0.044 0.000 0.931 19 Q CA 0.811 56.554 55.803 -0.099 0.000 0.885 19 Q CB 0.282 28.968 28.738 -0.086 0.000 0.991 19 Q HN 0.129 nan 8.270 nan 0.000 0.498 20 E N 0.206 120.385 120.200 -0.036 0.000 2.107 20 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 20 E C 1.763 178.336 176.600 -0.045 0.000 0.982 20 E CA 0.471 56.902 56.400 0.051 0.000 0.809 20 E CB -0.103 29.663 29.700 0.110 0.000 0.756 20 E HN 0.288 nan 8.360 nan 0.000 0.459 21 L N 1.137 122.304 121.223 -0.093 0.000 2.043 21 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 21 L C 2.332 179.203 176.870 0.002 0.000 1.075 21 L CA 1.918 56.721 54.840 -0.062 0.000 0.752 21 L CB -1.418 40.604 42.059 -0.062 0.000 0.891 21 L HN 0.045 nan 8.230 nan 0.000 0.432 22 A N -0.827 121.980 122.820 -0.022 0.000 1.930 22 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 22 A C 2.281 179.824 177.584 -0.068 0.000 1.175 22 A CA 1.541 53.560 52.037 -0.030 0.000 0.627 22 A CB -0.556 18.424 19.000 -0.034 0.000 0.815 22 A HN 0.425 nan 8.150 nan 0.000 0.443 23 I N -1.778 118.759 120.570 -0.055 0.000 2.315 23 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 23 I C 2.328 178.322 176.117 -0.204 0.000 1.117 23 I CA 1.358 62.582 61.300 -0.126 0.000 1.404 23 I CB -0.378 37.641 38.000 0.031 0.000 1.071 23 I HN 0.426 nan 8.210 nan 0.000 0.419 24 F N 2.184 121.980 119.950 -0.258 0.000 2.102 24 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 24 F C 2.504 178.189 175.800 -0.191 0.000 1.105 24 F CA 1.376 59.182 58.000 -0.324 0.000 1.239 24 F CB -0.496 38.155 39.000 -0.582 0.000 0.991 24 F HN -0.005 nan 8.300 nan 0.000 0.474 25 A N 0.662 123.288 122.820 -0.324 0.000 1.908 25 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 25 A C 2.446 179.867 177.584 -0.272 0.000 1.181 25 A CA 1.994 53.846 52.037 -0.309 0.000 0.627 25 A CB -1.653 17.309 19.000 -0.064 0.000 0.818 25 A HN 0.569 nan 8.150 nan 0.000 0.445 26 A N -0.813 121.869 122.820 -0.229 0.000 1.908 26 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 26 A C 1.951 179.463 177.584 -0.121 0.000 1.181 26 A CA 1.871 53.801 52.037 -0.179 0.000 0.627 26 A CB -0.935 17.937 19.000 -0.213 0.000 0.818 26 A HN 0.784 nan 8.150 nan 0.000 0.445 27 H N -1.199 117.774 119.070 -0.162 0.000 2.333 27 H HA 0.087 4.642 4.556 -0.001 0.000 0.302 27 H C 2.103 177.294 175.328 -0.228 0.000 1.075 27 H CA 0.933 56.900 56.048 -0.134 0.000 1.348 27 H CB -0.067 29.639 29.762 -0.093 0.000 1.393 27 H HN 0.308 nan 8.280 nan 0.000 0.509 28 L N 1.208 122.186 121.223 -0.409 0.000 2.012 28 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 28 L C 2.195 178.772 176.870 -0.488 0.000 1.073 28 L CA 1.658 56.069 54.840 -0.716 0.000 0.748 28 L CB -0.395 41.031 42.059 -1.054 0.000 0.891 28 L HN 0.535 nan 8.230 nan 0.000 0.431 29 E N -0.533 119.524 120.200 -0.238 0.000 2.520 29 E HA -0.215 4.134 4.350 -0.002 0.000 0.201 29 E C 1.247 177.877 176.600 0.050 0.000 1.122 29 E CA 0.399 56.785 56.400 -0.024 0.000 0.896 29 E CB 0.011 29.709 29.700 -0.004 0.000 0.891 29 E HN 0.615 nan 8.360 nan 0.000 0.533 30 Q N -0.280 119.558 119.800 0.063 0.000 2.217 30 Q HA 0.125 4.464 4.340 -0.002 0.000 0.217 30 Q C -0.464 175.582 176.000 0.076 0.000 0.844 30 Q CA -0.150 55.696 55.803 0.072 0.000 0.957 30 Q CB 0.578 29.347 28.738 0.053 0.000 1.127 30 Q HN 0.347 nan 8.270 nan 0.000 0.503 31 H N 0.143 119.227 119.070 0.024 0.000 2.496 31 H HA 0.225 4.780 4.556 -0.002 0.000 0.342 31 H C -0.499 174.966 175.328 0.229 0.000 1.170 31 H CA -0.418 55.694 56.048 0.107 0.000 1.274 31 H CB 0.934 30.741 29.762 0.074 0.000 1.538 31 H HN -0.174 nan 8.280 nan 0.000 0.542 32 K N 1.841 122.400 120.400 0.266 0.000 2.412 32 K HA 0.077 4.396 4.320 -0.002 0.000 0.284 32 K C -0.797 175.905 176.600 0.170 0.000 1.046 32 K CA -0.381 56.008 56.287 0.171 0.000 0.999 32 K CB 0.171 32.726 32.500 0.091 0.000 0.941 32 K HN 0.268 nan 8.250 nan 0.000 0.474 33 L N 7.113 128.354 121.223 0.030 0.000 2.268 33 L HA 0.156 4.495 4.340 -0.002 0.000 0.289 33 L C 0.353 177.133 176.870 -0.150 0.000 1.064 33 L CA 0.306 54.998 54.840 -0.246 0.000 0.824 33 L CB 0.629 42.521 42.059 -0.279 0.000 1.202 33 L HN 0.810 nan 8.230 nan 0.000 0.433 34 L N 4.835 125.974 121.223 -0.141 0.000 2.131 34 L HA 0.141 4.480 4.340 -0.002 0.000 0.206 34 L C 0.008 176.835 176.870 -0.072 0.000 1.087 34 L CA 0.406 55.207 54.840 -0.066 0.000 0.767 34 L CB -0.195 41.846 42.059 -0.031 0.000 0.917 34 L HN 0.412 nan 8.230 nan 0.000 0.441 35 V N -1.578 118.270 119.914 -0.110 0.000 3.048 35 V HA 0.813 4.932 4.120 -0.002 0.000 0.303 35 V C -1.005 175.014 176.094 -0.124 0.000 1.214 35 V CA -0.822 61.429 62.300 -0.081 0.000 0.984 35 V CB 1.724 33.528 31.823 -0.032 0.000 1.054 35 V HN -0.000 nan 8.190 nan 0.000 0.430 36 A N 3.465 126.225 122.820 -0.101 0.000 2.485 36 A HA 0.828 5.147 4.320 -0.002 0.000 0.285 36 A C -0.866 176.635 177.584 -0.138 0.000 1.045 36 A CA -0.656 51.307 52.037 -0.123 0.000 0.792 36 A CB 1.435 20.348 19.000 -0.145 0.000 1.307 36 A HN 0.728 nan 8.150 nan 0.000 0.406 37 R N 1.601 121.995 120.500 -0.177 0.000 2.483 37 R HA 0.596 4.935 4.340 -0.002 0.000 0.303 37 R C -0.763 175.154 176.300 -0.638 0.000 0.987 37 R CA -0.550 55.313 56.100 -0.395 0.000 0.881 37 R CB 2.211 32.347 30.300 -0.274 0.000 1.177 37 R HN 0.874 nan 8.270 nan 0.000 0.451 38 V N -0.159 119.305 119.914 -0.750 0.000 2.960 38 V HA 0.773 4.892 4.120 -0.002 0.000 0.315 38 V C -0.969 174.559 176.094 -0.943 0.000 1.087 38 V CA -0.936 60.935 62.300 -0.714 0.000 0.982 38 V CB 2.008 33.611 31.823 -0.367 0.000 1.039 38 V HN 0.515 nan 8.190 nan 0.000 0.437 39 F N 2.008 121.870 119.950 -0.146 0.000 2.553 39 F HA 0.676 5.202 4.527 -0.002 0.000 0.335 39 F C 0.457 176.235 175.800 -0.037 0.000 1.148 39 F CA -0.409 57.545 58.000 -0.076 0.000 0.963 39 F CB 1.934 40.839 39.000 -0.157 0.000 1.217 39 F HN 0.765 nan 8.300 nan 0.000 0.441 40 S N 3.525 119.346 115.700 0.201 0.000 2.554 40 S HA 0.824 5.293 4.470 -0.002 0.000 0.278 40 S C -0.814 173.875 174.600 0.147 0.000 1.242 40 S CA -0.555 57.729 58.200 0.140 0.000 1.051 40 S CB 1.165 64.493 63.200 0.213 0.000 0.986 40 S HN 0.430 nan 8.310 nan 0.000 0.502 41 L N 2.812 124.100 121.223 0.109 0.000 2.334 41 L HA 0.629 4.968 4.340 -0.002 0.000 0.270 41 L C -2.117 174.800 176.870 0.078 0.000 1.018 41 L CA -2.018 52.892 54.840 0.116 0.000 0.811 41 L CB 0.244 42.378 42.059 0.126 0.000 1.271 41 L HN 0.566 nan 8.230 nan 0.000 0.443 42 P HA 0.049 nan 4.420 nan 0.000 0.267 42 P C -0.726 176.594 177.300 0.034 0.000 1.200 42 P CA -0.385 62.741 63.100 0.044 0.000 0.772 42 P CB 0.312 32.030 31.700 0.031 0.000 0.855 43 E N 1.815 122.033 120.200 0.030 0.000 2.415 43 E HA 0.096 4.444 4.350 -0.002 0.000 0.263 43 E C -0.934 175.673 176.600 0.011 0.000 0.995 43 E CA -0.513 55.900 56.400 0.022 0.000 0.915 43 E CB 0.368 30.084 29.700 0.027 0.000 0.951 43 E HN 0.099 nan 8.360 nan 0.000 0.449 44 V N 5.580 125.496 119.914 0.002 0.000 2.389 44 V HA 0.126 4.245 4.120 -0.002 0.000 0.264 44 V C 0.306 176.393 176.094 -0.011 0.000 1.049 44 V CA -0.400 61.893 62.300 -0.011 0.000 0.932 44 V CB 0.477 32.283 31.823 -0.027 0.000 1.011 44 V HN 0.683 nan 8.190 nan 0.000 0.475 45 K N 3.130 123.524 120.400 -0.009 0.000 2.258 45 K HA 0.161 4.480 4.320 -0.002 0.000 0.264 45 K C 1.167 177.755 176.600 -0.018 0.000 1.007 45 K CA -0.299 55.984 56.287 -0.006 0.000 0.941 45 K CB 0.733 33.233 32.500 -0.001 0.000 0.966 45 K HN 0.479 nan 8.250 nan 0.000 0.480 46 K N 2.053 122.445 120.400 -0.014 0.000 2.044 46 K HA -0.260 4.059 4.320 -0.002 0.000 0.210 46 K C 1.614 178.201 176.600 -0.022 0.000 1.049 46 K CA 2.214 58.488 56.287 -0.021 0.000 0.927 46 K CB 0.053 32.548 32.500 -0.008 0.000 0.713 46 K HN 0.720 nan 8.250 nan 0.000 0.443 47 E N -0.584 119.611 120.200 -0.008 0.000 2.268 47 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 47 E C 0.552 177.154 176.600 0.004 0.000 0.995 47 E CA 1.425 57.827 56.400 0.003 0.000 0.836 47 E CB 0.010 29.713 29.700 0.005 0.000 0.763 47 E HN 0.322 nan 8.360 nan 0.000 0.491 48 D N 0.782 121.175 120.400 -0.012 0.000 2.360 48 D HA -0.016 4.623 4.640 -0.002 0.000 0.210 48 D C 1.223 177.496 176.300 -0.045 0.000 1.047 48 D CA 0.145 54.137 54.000 -0.013 0.000 0.854 48 D CB 0.023 40.816 40.800 -0.013 0.000 0.936 48 D HN 0.263 nan 8.370 nan 0.000 0.514 49 E N 0.198 120.338 120.200 -0.100 0.000 2.301 49 E HA -0.265 4.084 4.350 -0.002 0.000 0.224 49 E C 0.700 177.080 176.600 -0.367 0.000 1.092 49 E CA 1.488 57.732 56.400 -0.259 0.000 0.913 49 E CB 0.086 29.572 29.700 -0.357 0.000 0.776 49 E HN 0.389 nan 8.360 nan 0.000 0.465 50 H N -1.370 117.700 119.070 -0.001 0.000 2.767 50 H HA 0.268 4.823 4.556 -0.002 0.000 0.260 50 H C -0.521 174.810 175.328 0.005 0.000 1.172 50 H CA -0.255 55.794 56.048 0.003 0.000 1.048 50 H CB 0.019 29.783 29.762 0.005 0.000 1.697 50 H HN 0.128 nan 8.280 nan 0.000 0.606 51 N N 2.502 121.246 118.700 0.073 0.000 2.518 51 N HA 0.155 4.894 4.740 -0.002 0.000 0.283 51 N C -2.473 173.056 175.510 0.032 0.000 1.119 51 N CA -1.452 51.626 53.050 0.047 0.000 0.983 51 N CB 1.127 39.628 38.487 0.025 0.000 1.139 51 N HN -0.039 nan 8.380 nan 0.000 0.465 52 P HA 0.048 nan 4.420 nan 0.000 0.269 52 P C -0.936 176.375 177.300 0.017 0.000 1.209 52 P CA -0.167 62.950 63.100 0.028 0.000 0.776 52 P CB 0.577 32.296 31.700 0.032 0.000 0.876 53 L N 4.072 125.306 121.223 0.019 0.000 2.297 53 L HA 0.239 4.578 4.340 -0.002 0.000 0.277 53 L C 1.053 177.981 176.870 0.096 0.000 1.040 53 L CA 0.241 55.092 54.840 0.018 0.000 0.867 53 L CB -0.184 41.845 42.059 -0.049 0.000 1.244 53 L HN 0.280 nan 8.230 nan 0.000 0.433 54 N N 1.996 120.722 118.700 0.044 0.000 2.416 54 N HA 0.004 4.743 4.740 -0.002 0.000 0.177 54 N C 0.632 176.092 175.510 -0.083 0.000 1.036 54 N CA 0.353 53.403 53.050 0.000 0.000 0.901 54 N CB 0.515 38.983 38.487 -0.031 0.000 0.976 54 N HN 0.416 nan 8.380 nan 0.000 0.444 55 R N 0.029 120.510 120.500 -0.031 0.000 2.698 55 R HA 0.525 4.864 4.340 -0.002 0.000 0.275 55 R C -1.933 174.350 176.300 -0.029 0.000 1.001 55 R CA -0.388 55.667 56.100 -0.075 0.000 0.896 55 R CB 1.234 31.475 30.300 -0.098 0.000 1.218 55 R HN -0.152 nan 8.270 nan 0.000 0.462 56 I N 2.587 123.116 120.570 -0.069 0.000 2.497 56 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 56 I C -0.544 175.571 176.117 -0.004 0.000 1.060 56 I CA -0.626 60.620 61.300 -0.090 0.000 1.071 56 I CB 2.004 39.837 38.000 -0.279 0.000 1.216 56 I HN 0.606 nan 8.210 nan 0.000 0.442 57 E N 6.500 126.718 120.200 0.029 0.000 2.180 57 E HA 0.318 4.667 4.350 -0.002 0.000 0.283 57 E C -0.601 176.062 176.600 0.105 0.000 1.061 57 E CA -0.467 55.969 56.400 0.060 0.000 0.861 57 E CB 1.356 31.077 29.700 0.035 0.000 1.056 57 E HN 0.501 nan 8.360 nan 0.000 0.407 58 V N 1.951 121.954 119.914 0.148 0.000 2.743 58 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 58 V C -0.229 175.942 176.094 0.127 0.000 1.057 58 V CA -0.756 61.652 62.300 0.180 0.000 1.006 58 V CB 1.529 33.502 31.823 0.251 0.000 1.024 58 V HN 0.560 nan 8.190 nan 0.000 0.473 59 K N 2.854 123.317 120.400 0.104 0.000 2.307 59 K HA 0.368 4.687 4.320 -0.002 0.000 0.263 59 K C -0.486 176.048 176.600 -0.109 0.000 0.973 59 K CA -0.522 55.745 56.287 -0.033 0.000 0.846 59 K CB 1.552 33.998 32.500 -0.091 0.000 1.100 59 K HN 0.975 nan 8.250 nan 0.000 0.438 60 Q N 3.952 123.669 119.800 -0.139 0.000 2.261 60 Q HA 0.143 4.482 4.340 -0.002 0.000 0.252 60 Q C -1.117 174.581 176.000 -0.505 0.000 0.915 60 Q CA -0.424 55.240 55.803 -0.231 0.000 0.915 60 Q CB 0.778 29.499 28.738 -0.028 0.000 1.204 60 Q HN 0.655 nan 8.270 nan 0.000 0.421 61 H N 4.153 123.050 119.070 -0.289 0.000 2.538 61 H HA 0.436 4.991 4.556 -0.002 0.000 0.353 61 H C -0.679 174.504 175.328 -0.242 0.000 1.109 61 H CA -0.552 55.371 56.048 -0.209 0.000 1.192 61 H CB 1.288 30.942 29.762 -0.181 0.000 1.555 61 H HN 0.545 nan 8.280 nan 0.000 0.518 62 L N 0.533 121.720 121.223 -0.059 0.000 2.303 62 L HA 0.502 4.841 4.340 -0.002 0.000 0.266 62 L C 1.264 178.101 176.870 -0.055 0.000 1.011 62 L CA -0.317 54.474 54.840 -0.082 0.000 0.818 62 L CB 1.562 43.580 42.059 -0.067 0.000 1.326 62 L HN 0.945 nan 8.230 nan 0.000 0.435 63 G N 0.646 109.407 108.800 -0.066 0.000 2.634 63 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.309 63 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.309 63 G C 0.691 175.564 174.900 -0.044 0.000 1.265 63 G CA 0.884 45.952 45.100 -0.054 0.000 0.998 63 G HN 0.842 nan 8.290 nan 0.000 0.551 64 N N 0.515 119.201 118.700 -0.022 0.000 2.149 64 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 64 N C 1.768 177.272 175.510 -0.009 0.000 1.019 64 N CA 0.988 54.034 53.050 -0.007 0.000 0.857 64 N CB -0.193 38.296 38.487 0.004 0.000 0.997 64 N HN 0.540 nan 8.380 nan 0.000 0.426 65 D N 1.162 121.557 120.400 -0.008 0.000 2.127 65 D HA -0.211 4.428 4.640 -0.002 0.000 0.190 65 D C 1.922 178.193 176.300 -0.049 0.000 1.000 65 D CA 1.404 55.400 54.000 -0.005 0.000 0.839 65 D CB -0.077 40.749 40.800 0.043 0.000 0.955 65 D HN 0.250 nan 8.370 nan 0.000 0.446 66 A N 0.830 123.621 122.820 -0.048 0.000 1.892 66 A HA -0.267 4.051 4.320 -0.002 0.000 0.218 66 A C 2.163 179.698 177.584 -0.082 0.000 1.188 66 A CA 2.193 54.172 52.037 -0.097 0.000 0.631 66 A CB -0.840 18.089 19.000 -0.117 0.000 0.822 66 A HN 0.356 nan 8.150 nan 0.000 0.447 67 Q N -0.905 118.875 119.800 -0.034 0.000 2.079 67 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 67 Q C 2.375 178.392 176.000 0.028 0.000 0.974 67 Q CA 1.727 57.549 55.803 0.030 0.000 0.840 67 Q CB -0.200 28.577 28.738 0.066 0.000 0.898 67 Q HN 0.594 nan 8.270 nan 0.000 0.430 68 S N 0.257 115.955 115.700 -0.003 0.000 2.343 68 S HA -0.098 4.371 4.470 -0.002 0.000 0.219 68 S C 1.853 176.437 174.600 -0.027 0.000 1.033 68 S CA 0.958 59.155 58.200 -0.006 0.000 1.014 68 S CB -0.383 62.806 63.200 -0.018 0.000 0.915 68 S HN 0.468 nan 8.310 nan 0.000 0.435 69 L N 0.835 122.003 121.223 -0.091 0.000 2.042 69 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 69 L C 2.601 179.399 176.870 -0.120 0.000 1.076 69 L CA 1.552 56.306 54.840 -0.143 0.000 0.749 69 L CB -0.677 41.193 42.059 -0.315 0.000 0.893 69 L HN 0.419 nan 8.230 nan 0.000 0.432 70 A N -0.690 122.053 122.820 -0.128 0.000 1.898 70 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 70 A C 1.971 179.501 177.584 -0.089 0.000 1.181 70 A CA 1.274 53.210 52.037 -0.168 0.000 0.620 70 A CB -0.437 18.513 19.000 -0.083 0.000 0.819 70 A HN 0.356 nan 8.150 nan 0.000 0.442 71 L N -0.793 120.496 121.223 0.111 0.000 2.179 71 L HA 0.093 4.432 4.340 -0.002 0.000 0.208 71 L C 2.405 179.396 176.870 0.203 0.000 1.096 71 L CA 1.663 56.670 54.840 0.279 0.000 0.779 71 L CB -0.936 41.232 42.059 0.181 0.000 0.922 71 L HN 0.461 nan 8.230 nan 0.000 0.443 72 R N -1.472 119.085 120.500 0.096 0.000 2.115 72 R HA -0.202 4.137 4.340 -0.002 0.000 0.230 72 R C 2.360 178.713 176.300 0.088 0.000 1.111 72 R CA 1.121 57.269 56.100 0.080 0.000 0.976 72 R CB -0.155 30.172 30.300 0.045 0.000 0.870 72 R HN 0.409 nan 8.270 nan 0.000 0.445 73 H N -0.707 118.304 119.070 -0.099 0.000 2.387 73 H HA -0.117 4.438 4.556 -0.002 0.000 0.299 73 H C 1.149 176.395 175.328 -0.136 0.000 1.090 73 H CA 2.067 58.006 56.048 -0.182 0.000 1.332 73 H CB -0.123 29.401 29.762 -0.396 0.000 1.386 73 H HN 0.181 nan 8.280 nan 0.000 0.516 74 F N -0.217 119.776 119.950 0.072 0.000 2.546 74 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 74 F C 1.825 177.613 175.800 -0.020 0.000 1.120 74 F CA 0.780 58.784 58.000 0.007 0.000 1.456 74 F CB 0.043 39.081 39.000 0.062 0.000 1.088 74 F HN 0.055 nan 8.300 nan 0.000 0.572 75 R N -1.632 118.962 120.500 0.158 0.000 2.468 75 R HA 0.083 4.422 4.340 -0.002 0.000 0.280 75 R C -0.087 176.285 176.300 0.120 0.000 0.963 75 R CA -0.108 56.061 56.100 0.116 0.000 1.083 75 R CB -0.327 30.029 30.300 0.093 0.000 1.200 75 R HN 0.213 nan 8.270 nan 0.000 0.541 76 H N 0.692 119.744 119.070 -0.030 0.000 3.118 76 H HA 0.078 4.633 4.556 -0.002 0.000 0.266 76 H C 0.387 175.694 175.328 -0.034 0.000 1.465 76 H CA -0.293 55.736 56.048 -0.032 0.000 1.460 76 H CB 0.459 30.146 29.762 -0.125 0.000 1.661 76 H HN -0.026 nan 8.280 nan 0.000 0.516 77 L N 4.647 125.965 121.223 0.158 0.000 2.701 77 L HA 0.249 4.588 4.340 -0.002 0.000 0.238 77 L C -0.596 176.083 176.870 -0.319 0.000 1.106 77 L CA 0.321 55.157 54.840 -0.006 0.000 0.898 77 L CB -0.358 41.751 42.059 0.083 0.000 1.188 77 L HN 0.449 nan 8.230 nan 0.000 0.508 78 F N -0.548 119.415 119.950 0.021 0.000 2.546 78 F HA 0.323 4.849 4.527 -0.002 0.000 0.320 78 F C 1.570 177.359 175.800 -0.018 0.000 1.076 78 F CA -0.842 57.151 58.000 -0.012 0.000 0.928 78 F CB 1.487 40.466 39.000 -0.034 0.000 1.189 78 F HN -0.136 nan 8.300 nan 0.000 0.465 79 I N -1.092 119.597 120.570 0.198 0.000 2.493 79 I HA -0.167 4.002 4.170 -0.002 0.000 0.254 79 I C 1.232 177.409 176.117 0.101 0.000 1.160 79 I CA 1.296 62.681 61.300 0.141 0.000 1.445 79 I CB -0.375 37.696 38.000 0.117 0.000 1.086 79 I HN 0.609 nan 8.210 nan 0.000 0.433 80 Q N 1.368 121.233 119.800 0.109 0.000 2.500 80 Q HA -0.112 4.227 4.340 -0.002 0.000 0.213 80 Q C 1.808 177.804 176.000 -0.007 0.000 0.974 80 Q CA 1.072 56.898 55.803 0.039 0.000 0.918 80 Q CB -0.355 28.384 28.738 0.002 0.000 0.980 80 Q HN 0.688 nan 8.270 nan 0.000 0.505 81 Q N 0.095 119.869 119.800 -0.044 0.000 2.425 81 Q HA 0.014 4.353 4.340 -0.002 0.000 0.204 81 Q C 0.217 176.160 176.000 -0.095 0.000 0.933 81 Q CA 0.213 55.920 55.803 -0.159 0.000 0.939 81 Q CB 0.345 28.828 28.738 -0.425 0.000 1.044 81 Q HN 0.465 nan 8.270 nan 0.000 0.513 82 Q N -1.304 118.501 119.800 0.008 0.000 2.587 82 Q HA 0.482 4.821 4.340 -0.002 0.000 0.293 82 Q C -0.803 175.234 176.000 0.061 0.000 1.083 82 Q CA -0.875 54.979 55.803 0.086 0.000 0.792 82 Q CB 1.070 29.925 28.738 0.194 0.000 1.484 82 Q HN -0.229 nan 8.270 nan 0.000 0.446 83 S N 0.887 116.623 115.700 0.060 0.000 2.573 83 S HA -0.109 4.360 4.470 -0.002 0.000 0.297 83 S C 0.822 175.446 174.600 0.040 0.000 1.280 83 S CA 0.244 58.469 58.200 0.042 0.000 1.061 83 S CB 0.348 63.571 63.200 0.038 0.000 0.812 83 S HN 0.724 nan 8.310 nan 0.000 0.500 84 E N 2.268 122.486 120.200 0.030 0.000 2.396 84 E HA -0.215 4.134 4.350 -0.002 0.000 0.200 84 E C 1.470 178.084 176.600 0.024 0.000 1.023 84 E CA 0.633 57.049 56.400 0.027 0.000 0.857 84 E CB -0.010 29.702 29.700 0.019 0.000 0.775 84 E HN 0.693 nan 8.360 nan 0.000 0.525 85 N N -0.064 118.650 118.700 0.024 0.000 2.250 85 N HA -0.028 4.711 4.740 -0.002 0.000 0.190 85 N C 0.452 175.973 175.510 0.017 0.000 1.116 85 N CA -0.312 52.749 53.050 0.018 0.000 0.881 85 N CB 0.463 38.959 38.487 0.015 0.000 1.006 85 N HN -0.064 nan 8.380 nan 0.000 0.491 86 R N 1.294 121.810 120.500 0.027 0.000 2.539 86 R HA 0.091 4.430 4.340 -0.002 0.000 0.275 86 R C -0.247 176.064 176.300 0.017 0.000 1.077 86 R CA -0.093 56.023 56.100 0.026 0.000 1.097 86 R CB 1.043 31.371 30.300 0.046 0.000 1.018 86 R HN -0.049 nan 8.270 nan 0.000 0.483 87 S N 0.801 116.500 115.700 -0.000 0.000 2.560 87 S HA -0.021 4.448 4.470 -0.002 0.000 0.284 87 S C 0.769 175.368 174.600 -0.001 0.000 1.327 87 S CA -0.009 58.180 58.200 -0.018 0.000 1.055 87 S CB 0.585 63.756 63.200 -0.049 0.000 0.868 87 S HN 0.700 nan 8.310 nan 0.000 0.506 88 S N 3.293 118.993 115.700 -0.001 0.000 2.554 88 S HA 0.266 4.735 4.470 -0.002 0.000 0.226 88 S C 1.074 175.674 174.600 -0.000 0.000 0.980 88 S CA -0.432 57.778 58.200 0.016 0.000 0.939 88 S CB 0.154 63.381 63.200 0.045 0.000 0.832 88 S HN 0.769 nan 8.310 nan 0.000 0.486 89 K N 1.653 122.033 120.400 -0.032 0.000 2.214 89 K HA 0.427 4.746 4.320 -0.002 0.000 0.201 89 K C 0.716 177.286 176.600 -0.050 0.000 1.049 89 K CA 0.503 56.765 56.287 -0.042 0.000 0.978 89 K CB 0.037 32.493 32.500 -0.073 0.000 0.842 89 K HN 0.343 nan 8.250 nan 0.000 0.474 90 A N 1.780 124.557 122.820 -0.071 0.000 2.444 90 A HA 0.463 4.782 4.320 -0.002 0.000 0.273 90 A C -0.044 177.523 177.584 -0.028 0.000 1.136 90 A CA -0.016 51.988 52.037 -0.055 0.000 0.799 90 A CB -0.003 18.958 19.000 -0.065 0.000 1.081 90 A HN 0.442 nan 8.150 nan 0.000 0.509 91 A N 2.837 125.648 122.820 -0.015 0.000 2.531 91 A HA 0.424 4.743 4.320 -0.002 0.000 0.236 91 A C 0.344 177.920 177.584 -0.013 0.000 1.062 91 A CA -0.089 51.942 52.037 -0.010 0.000 0.760 91 A CB -0.115 18.892 19.000 0.012 0.000 0.995 91 A HN 1.168 nan 8.150 nan 0.000 0.501 92 V N 4.214 124.103 119.914 -0.042 0.000 2.408 92 V HA 0.303 4.422 4.120 -0.002 0.000 0.267 92 V C 0.625 176.758 176.094 0.065 0.000 1.047 92 V CA 0.135 62.412 62.300 -0.039 0.000 0.937 92 V CB 0.102 31.809 31.823 -0.194 0.000 0.999 92 V HN 0.860 nan 8.190 nan 0.000 0.472 93 R N 4.040 124.578 120.500 0.063 0.000 2.494 93 R HA 0.655 4.994 4.340 -0.002 0.000 0.305 93 R C -1.176 175.068 176.300 -0.094 0.000 0.959 93 R CA -0.789 55.336 56.100 0.042 0.000 0.864 93 R CB 1.853 32.178 30.300 0.042 0.000 1.159 93 R HN 0.553 nan 8.270 nan 0.000 0.446 94 L N 5.884 126.914 121.223 -0.321 0.000 2.470 94 L HA 0.450 4.789 4.340 -0.002 0.000 0.253 94 L C -2.557 174.104 176.870 -0.348 0.000 1.163 94 L CA -2.177 52.359 54.840 -0.506 0.000 0.932 94 L CB 1.190 42.575 42.059 -1.123 0.000 1.213 94 L HN 0.448 nan 8.230 nan 0.000 0.485 95 P HA 0.600 nan 4.420 nan 0.000 0.274 95 P C 0.062 177.232 177.300 -0.218 0.000 1.246 95 P CA 0.255 63.254 63.100 -0.168 0.000 0.795 95 P CB 1.355 32.942 31.700 -0.188 0.000 1.006 96 G N -1.426 107.164 108.800 -0.349 0.000 2.331 96 G HA2 0.215 4.174 3.960 -0.002 0.000 0.402 96 G HA3 0.215 4.174 3.960 -0.002 0.000 0.402 96 G C -1.949 172.895 174.900 -0.093 0.000 1.275 96 G CA -0.196 44.618 45.100 -0.476 0.000 1.003 96 G HN 0.645 nan 8.290 nan 0.000 0.500 97 V N -0.688 119.223 119.914 -0.005 0.000 3.049 97 V HA 0.829 4.948 4.120 -0.002 0.000 0.309 97 V C -1.348 174.763 176.094 0.029 0.000 1.148 97 V CA -0.980 61.382 62.300 0.102 0.000 0.990 97 V CB 1.855 33.817 31.823 0.231 0.000 1.039 97 V HN 1.019 nan 8.190 nan 0.000 0.430 98 L N 4.499 125.759 121.223 0.061 0.000 2.325 98 L HA 0.606 4.945 4.340 -0.002 0.000 0.281 98 L C -0.599 176.239 176.870 -0.054 0.000 1.004 98 L CA -0.212 54.614 54.840 -0.023 0.000 0.823 98 L CB 1.065 43.195 42.059 0.118 0.000 1.236 98 L HN 0.760 nan 8.230 nan 0.000 0.415 99 C N 4.128 123.309 119.300 -0.197 0.000 2.251 99 C HA 0.584 5.043 4.460 -0.002 0.000 0.323 99 C C -0.302 174.535 174.990 -0.256 0.000 1.241 99 C CA -1.133 57.812 59.018 -0.121 0.000 1.601 99 C CB -0.733 26.977 27.740 -0.050 0.000 2.251 99 C HN 0.519 nan 8.230 nan 0.000 0.488 100 Y N 1.206 121.525 120.300 0.032 0.000 2.409 100 Y HA 0.426 4.975 4.550 -0.002 0.000 0.339 100 Y C 0.486 176.429 175.900 0.072 0.000 1.033 100 Y CA -0.350 57.776 58.100 0.044 0.000 1.094 100 Y CB 0.923 39.379 38.460 -0.006 0.000 1.210 100 Y HN 0.628 nan 8.280 nan 0.000 0.456 101 Q N 3.203 123.169 119.800 0.275 0.000 2.313 101 Q HA 0.494 4.833 4.340 -0.002 0.000 0.266 101 Q C -0.910 175.287 176.000 0.328 0.000 0.989 101 Q CA -0.313 55.626 55.803 0.227 0.000 0.890 101 Q CB 0.670 29.505 28.738 0.163 0.000 1.200 101 Q HN 0.663 nan 8.270 nan 0.000 0.396 102 V N 0.579 120.636 119.914 0.239 0.000 3.182 102 V HA 0.689 4.808 4.120 -0.002 0.000 0.308 102 V C -1.117 175.072 176.094 0.159 0.000 1.240 102 V CA -0.815 61.634 62.300 0.249 0.000 1.063 102 V CB 2.054 33.980 31.823 0.172 0.000 1.076 102 V HN 0.987 nan 8.190 nan 0.000 0.446 103 D N -0.369 120.114 120.400 0.139 0.000 2.732 103 D HA 0.343 4.982 4.640 -0.002 0.000 0.292 103 D C 0.260 176.607 176.300 0.079 0.000 1.135 103 D CA -0.622 53.432 54.000 0.090 0.000 1.071 103 D CB 1.463 42.302 40.800 0.066 0.000 1.457 103 D HN 0.352 nan 8.370 nan 0.000 0.547 104 N N -0.402 118.331 118.700 0.054 0.000 2.104 104 N HA -0.069 4.670 4.740 -0.002 0.000 0.190 104 N C 1.841 177.376 175.510 0.043 0.000 1.024 104 N CA 1.081 54.157 53.050 0.044 0.000 0.853 104 N CB -0.167 38.337 38.487 0.028 0.000 1.008 104 N HN 0.418 nan 8.380 nan 0.000 0.424 105 L N 0.546 121.793 121.223 0.039 0.000 2.068 105 L HA -0.065 4.274 4.340 -0.002 0.000 0.204 105 L C 2.451 179.347 176.870 0.043 0.000 1.076 105 L CA 1.047 55.904 54.840 0.029 0.000 0.753 105 L CB -0.432 41.636 42.059 0.015 0.000 0.910 105 L HN 0.186 nan 8.230 nan 0.000 0.439 106 S N -0.788 114.956 115.700 0.073 0.000 2.453 106 S HA -0.242 4.227 4.470 -0.002 0.000 0.231 106 S C 1.879 176.535 174.600 0.093 0.000 1.005 106 S CA 1.127 59.392 58.200 0.109 0.000 0.949 106 S CB -0.285 63.065 63.200 0.251 0.000 0.774 106 S HN 0.539 nan 8.310 nan 0.000 0.510 107 Q N 1.623 121.480 119.800 0.096 0.000 2.062 107 Q HA 0.146 4.485 4.340 -0.002 0.000 0.196 107 Q C 2.191 178.250 176.000 0.098 0.000 0.967 107 Q CA 1.208 57.073 55.803 0.104 0.000 0.832 107 Q CB -0.768 28.043 28.738 0.122 0.000 0.899 107 Q HN 0.600 nan 8.270 nan 0.000 0.442 108 A N 0.462 123.323 122.820 0.067 0.000 2.076 108 A HA -0.039 4.280 4.320 -0.002 0.000 0.220 108 A C 2.129 179.742 177.584 0.049 0.000 1.160 108 A CA 1.665 53.730 52.037 0.048 0.000 0.653 108 A CB -0.687 18.328 19.000 0.025 0.000 0.801 108 A HN 0.597 nan 8.150 nan 0.000 0.455 109 A N -0.904 121.947 122.820 0.052 0.000 1.942 109 A HA 0.335 4.654 4.320 -0.002 0.000 0.209 109 A C 1.944 179.587 177.584 0.100 0.000 1.214 109 A CA 0.650 52.712 52.037 0.042 0.000 0.686 109 A CB -0.301 18.703 19.000 0.006 0.000 0.871 109 A HN 0.373 nan 8.150 nan 0.000 0.460 110 L N -0.212 121.086 121.223 0.125 0.000 2.217 110 L HA -0.086 4.253 4.340 -0.002 0.000 0.211 110 L C 2.305 179.287 176.870 0.188 0.000 1.107 110 L CA 0.482 55.458 54.840 0.228 0.000 0.783 110 L CB -0.281 41.870 42.059 0.153 0.000 0.919 110 L HN 0.220 nan 8.230 nan 0.000 0.442 111 V N -1.051 118.942 119.914 0.131 0.000 2.323 111 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 111 V C 2.509 178.650 176.094 0.079 0.000 1.041 111 V CA 1.904 64.268 62.300 0.107 0.000 1.025 111 V CB -0.169 31.747 31.823 0.155 0.000 0.656 111 V HN 0.382 nan 8.190 nan 0.000 0.451 112 S N -1.040 114.708 115.700 0.080 0.000 2.370 112 S HA -0.265 4.204 4.470 -0.002 0.000 0.226 112 S C 1.996 176.664 174.600 0.113 0.000 1.033 112 S CA 1.706 59.943 58.200 0.062 0.000 1.011 112 S CB -0.456 62.755 63.200 0.019 0.000 0.852 112 S HN 0.662 nan 8.310 nan 0.000 0.457 113 H N 1.820 120.906 119.070 0.027 0.000 2.299 113 H HA 0.043 4.599 4.556 -0.001 0.000 0.302 113 H C 2.081 177.340 175.328 -0.115 0.000 1.078 113 H CA 1.141 57.209 56.048 0.034 0.000 1.323 113 H CB -0.568 29.284 29.762 0.150 0.000 1.381 113 H HN 0.206 nan 8.280 nan 0.000 0.498 114 I N 1.009 121.479 120.570 -0.166 0.000 2.113 114 I HA -0.338 3.831 4.170 -0.002 0.000 0.242 114 I C 2.342 178.360 176.117 -0.166 0.000 1.064 114 I CA 1.480 62.553 61.300 -0.380 0.000 1.320 114 I CB -1.388 36.424 38.000 -0.314 0.000 1.028 114 I HN 0.376 nan 8.210 nan 0.000 0.406 115 Q N -0.991 118.789 119.800 -0.034 0.000 2.170 115 Q HA -0.227 4.112 4.340 -0.002 0.000 0.203 115 Q C 2.292 178.324 176.000 0.054 0.000 0.976 115 Q CA 1.344 57.153 55.803 0.009 0.000 0.858 115 Q CB -0.247 28.514 28.738 0.038 0.000 0.907 115 Q HN 0.647 nan 8.270 nan 0.000 0.433 116 H N 0.013 119.073 119.070 -0.018 0.000 2.415 116 H HA 0.007 4.562 4.556 -0.001 0.000 0.297 116 H C 1.959 177.273 175.328 -0.023 0.000 1.048 116 H CA 0.696 56.744 56.048 -0.000 0.000 1.365 116 H CB 0.261 30.048 29.762 0.041 0.000 1.421 116 H HN 0.191 nan 8.280 nan 0.000 0.533 117 I N 1.268 121.760 120.570 -0.129 0.000 2.179 117 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 117 I C 2.141 178.146 176.117 -0.186 0.000 1.088 117 I CA 1.031 62.191 61.300 -0.234 0.000 1.357 117 I CB -0.279 37.551 38.000 -0.284 0.000 1.051 117 I HN 0.296 nan 8.210 nan 0.000 0.409 118 N N 0.945 119.561 118.700 -0.140 0.000 2.120 118 N HA -0.208 4.531 4.740 -0.002 0.000 0.188 118 N C 1.779 177.254 175.510 -0.058 0.000 1.024 118 N CA 1.162 54.161 53.050 -0.084 0.000 0.852 118 N CB -0.357 38.089 38.487 -0.068 0.000 1.003 118 N HN 0.233 nan 8.380 nan 0.000 0.424 119 K N 1.086 121.453 120.400 -0.055 0.000 2.052 119 K HA -0.075 4.244 4.320 -0.002 0.000 0.215 119 K C 2.023 178.589 176.600 -0.056 0.000 1.053 119 K CA 1.108 57.371 56.287 -0.039 0.000 0.934 119 K CB -0.340 32.157 32.500 -0.005 0.000 0.717 119 K HN 0.106 nan 8.250 nan 0.000 0.450 120 L N 0.141 121.288 121.223 -0.127 0.000 2.141 120 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 120 L C 2.267 179.137 176.870 0.001 0.000 1.094 120 L CA 1.290 56.067 54.840 -0.104 0.000 0.763 120 L CB -0.236 41.687 42.059 -0.227 0.000 0.908 120 L HN 0.163 nan 8.230 nan 0.000 0.437 121 K N -0.766 119.629 120.400 -0.008 0.000 2.103 121 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 121 K C 2.066 178.717 176.600 0.085 0.000 1.052 121 K CA 1.597 57.927 56.287 0.072 0.000 0.945 121 K CB -0.076 32.447 32.500 0.040 0.000 0.722 121 K HN 0.274 nan 8.250 nan 0.000 0.443 122 T N 0.450 115.019 114.554 0.025 0.000 2.777 122 T HA -0.103 4.246 4.350 -0.002 0.000 0.266 122 T C 1.887 176.614 174.700 0.044 0.000 1.040 122 T CA 1.681 63.782 62.100 0.001 0.000 1.141 122 T CB -0.386 68.472 68.868 -0.016 0.000 0.868 122 T HN 0.230 nan 8.240 nan 0.000 0.444 123 T N 2.102 116.698 114.554 0.070 0.000 2.684 123 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 123 T C 1.566 176.387 174.700 0.201 0.000 1.036 123 T CA 1.029 63.195 62.100 0.109 0.000 1.148 123 T CB -0.619 68.299 68.868 0.084 0.000 0.863 123 T HN 0.278 nan 8.240 nan 0.000 0.436 124 F N 1.924 121.911 119.950 0.062 0.000 2.120 124 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 124 F C 2.428 178.287 175.800 0.099 0.000 1.095 124 F CA 1.712 59.779 58.000 0.110 0.000 1.249 124 F CB -0.369 38.722 39.000 0.153 0.000 0.995 124 F HN 0.227 nan 8.300 nan 0.000 0.480 125 E N -1.112 119.083 120.200 -0.009 0.000 2.031 125 E HA -0.299 4.050 4.350 -0.002 0.000 0.193 125 E C 2.482 179.003 176.600 -0.132 0.000 0.994 125 E CA 1.444 57.644 56.400 -0.332 0.000 0.800 125 E CB -0.665 28.661 29.700 -0.622 0.000 0.752 125 E HN 0.554 nan 8.360 nan 0.000 0.447 126 H N 0.603 119.604 119.070 -0.114 0.000 2.321 126 H HA -0.180 4.376 4.556 -0.001 0.000 0.295 126 H C 2.277 177.579 175.328 -0.043 0.000 1.102 126 H CA 2.158 58.169 56.048 -0.061 0.000 1.266 126 H CB -0.174 29.570 29.762 -0.030 0.000 1.363 126 H HN 0.271 nan 8.280 nan 0.000 0.492 127 I N -0.047 120.548 120.570 0.042 0.000 2.151 127 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 127 I C 2.690 178.795 176.117 -0.020 0.000 1.080 127 I CA 1.219 62.533 61.300 0.024 0.000 1.339 127 I CB -0.229 37.816 38.000 0.075 0.000 1.039 127 I HN 0.097 nan 8.210 nan 0.000 0.409 128 V N 0.428 120.311 119.914 -0.051 0.000 2.346 128 V HA -0.196 3.923 4.120 -0.002 0.000 0.244 128 V C 2.615 178.695 176.094 -0.024 0.000 1.037 128 V CA 2.298 64.620 62.300 0.037 0.000 1.029 128 V CB -0.802 31.031 31.823 0.017 0.000 0.663 128 V HN 0.621 nan 8.190 nan 0.000 0.454 129 T N -2.733 111.784 114.554 -0.061 0.000 3.014 129 T HA -0.005 4.344 4.350 -0.002 0.000 0.263 129 T C 1.531 176.141 174.700 -0.150 0.000 1.078 129 T CA 1.473 63.531 62.100 -0.070 0.000 1.135 129 T CB 0.292 69.139 68.868 -0.036 0.000 0.895 129 T HN 0.231 nan 8.240 nan 0.000 0.480 130 V N 0.637 120.391 119.914 -0.268 0.000 2.854 130 V HA 0.219 4.338 4.120 -0.002 0.000 0.236 130 V C 2.481 178.414 176.094 -0.268 0.000 1.157 130 V CA 0.485 62.584 62.300 -0.335 0.000 1.187 130 V CB -0.093 31.319 31.823 -0.685 0.000 0.949 130 V HN 0.317 nan 8.190 nan 0.000 0.488 131 E N 1.356 121.397 120.200 -0.265 0.000 2.112 131 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 131 E C 2.272 178.757 176.600 -0.190 0.000 0.979 131 E CA 1.331 57.635 56.400 -0.161 0.000 0.814 131 E CB -0.139 29.523 29.700 -0.064 0.000 0.762 131 E HN 0.651 nan 8.360 nan 0.000 0.460 132 S N 0.854 116.387 115.700 -0.278 0.000 2.400 132 S HA -0.229 4.240 4.470 -0.002 0.000 0.232 132 S C 0.770 175.142 174.600 -0.379 0.000 1.025 132 S CA 1.253 59.141 58.200 -0.520 0.000 0.993 132 S CB -0.294 62.403 63.200 -0.838 0.000 0.808 132 S HN 0.320 nan 8.310 nan 0.000 0.478 133 E N 0.099 120.146 120.200 -0.255 0.000 2.791 133 E HA -0.153 4.196 4.350 -0.002 0.000 0.271 133 E C -0.748 175.749 176.600 -0.172 0.000 1.044 133 E CA 0.568 56.860 56.400 -0.180 0.000 0.814 133 E CB -2.119 27.493 29.700 -0.146 0.000 1.400 133 E HN 0.612 nan 8.360 nan 0.000 0.423 134 L N 1.401 122.503 121.223 -0.201 0.000 2.350 134 L HA 0.380 4.719 4.340 -0.002 0.000 0.275 134 L C -1.417 175.409 176.870 -0.073 0.000 1.099 134 L CA -1.980 52.770 54.840 -0.151 0.000 0.808 134 L CB 0.120 42.069 42.059 -0.185 0.000 1.149 134 L HN -0.149 nan 8.230 nan 0.000 0.442 135 P HA -0.048 nan 4.420 nan 0.000 0.270 135 P C 0.620 177.931 177.300 0.019 0.000 1.223 135 P CA -0.216 62.879 63.100 -0.008 0.000 0.785 135 P CB 0.582 32.282 31.700 0.001 0.000 0.923 136 T N 0.299 114.872 114.554 0.032 0.000 2.778 136 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 136 T C 1.607 176.351 174.700 0.073 0.000 1.050 136 T CA 1.892 64.026 62.100 0.057 0.000 1.137 136 T CB -0.681 68.220 68.868 0.056 0.000 0.860 136 T HN 0.456 nan 8.240 nan 0.000 0.468 137 A N -0.280 122.576 122.820 0.059 0.000 2.123 137 A HA 0.609 4.928 4.320 -0.002 0.000 0.214 137 A C 2.339 179.978 177.584 0.093 0.000 1.152 137 A CA 1.152 53.228 52.037 0.065 0.000 0.728 137 A CB -0.505 18.521 19.000 0.043 0.000 0.814 137 A HN 0.646 nan 8.150 nan 0.000 0.464 138 A N -0.760 122.114 122.820 0.090 0.000 2.303 138 A HA 0.239 4.558 4.320 -0.002 0.000 0.217 138 A C 1.949 179.635 177.584 0.170 0.000 1.205 138 A CA 0.238 52.338 52.037 0.105 0.000 0.875 138 A CB -0.132 18.894 19.000 0.043 0.000 0.910 138 A HN 0.450 nan 8.150 nan 0.000 0.501 139 R N -1.463 119.150 120.500 0.188 0.000 2.073 139 R HA -0.014 4.325 4.340 -0.002 0.000 0.229 139 R C 1.822 178.326 176.300 0.340 0.000 1.120 139 R CA 1.520 57.772 56.100 0.254 0.000 0.967 139 R CB -0.448 29.971 30.300 0.197 0.000 0.862 139 R HN 0.536 nan 8.270 nan 0.000 0.436 140 F N 2.471 122.537 119.950 0.194 0.000 2.065 140 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 140 F C 2.177 178.157 175.800 0.299 0.000 1.112 140 F CA 1.705 59.854 58.000 0.249 0.000 1.212 140 F CB -0.003 39.056 39.000 0.099 0.000 0.975 140 F HN -0.052 nan 8.300 nan 0.000 0.476 141 E N -0.921 119.504 120.200 0.375 0.000 2.204 141 E HA -0.271 4.078 4.350 -0.002 0.000 0.195 141 E C 1.868 178.563 176.600 0.159 0.000 0.990 141 E CA 1.484 58.022 56.400 0.231 0.000 0.821 141 E CB -0.740 29.100 29.700 0.233 0.000 0.750 141 E HN 0.725 nan 8.360 nan 0.000 0.477 142 W N 0.899 122.222 121.300 0.037 0.000 2.481 142 W HA -0.070 4.589 4.660 -0.002 0.000 0.293 142 W C 2.029 178.568 176.519 0.034 0.000 1.201 142 W CA 0.626 57.994 57.345 0.039 0.000 1.328 142 W CB -0.323 29.173 29.460 0.059 0.000 1.112 142 W HN -0.244 nan 8.180 nan 0.000 0.546 143 V N 0.713 120.554 119.914 -0.122 0.000 2.392 143 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 143 V C 2.178 177.926 176.094 -0.576 0.000 1.059 143 V CA 2.213 64.239 62.300 -0.456 0.000 1.051 143 V CB -1.015 30.574 31.823 -0.389 0.000 0.658 143 V HN 0.270 nan 8.190 nan 0.000 0.455 144 H N -1.041 117.794 119.070 -0.392 0.000 2.563 144 H HA 0.132 4.687 4.556 -0.002 0.000 0.264 144 H C 2.347 177.486 175.328 -0.315 0.000 0.957 144 H CA 0.407 56.212 56.048 -0.404 0.000 1.173 144 H CB 0.301 29.661 29.762 -0.670 0.000 1.420 144 H HN 0.313 nan 8.280 nan 0.000 0.551 145 R N 0.194 120.524 120.500 -0.282 0.000 2.148 145 R HA -0.100 4.239 4.340 -0.002 0.000 0.227 145 R C 1.436 177.428 176.300 -0.513 0.000 1.103 145 R CA 1.165 57.021 56.100 -0.406 0.000 0.983 145 R CB 0.156 30.145 30.300 -0.518 0.000 0.874 145 R HN 0.366 nan 8.270 nan 0.000 0.451 146 H N -1.604 117.311 119.070 -0.259 0.000 2.545 146 H HA 0.183 4.738 4.556 -0.002 0.000 0.283 146 H C 0.126 175.338 175.328 -0.194 0.000 0.997 146 H CA 0.495 56.394 56.048 -0.249 0.000 1.269 146 H CB 0.628 30.153 29.762 -0.395 0.000 1.451 146 H HN 0.054 nan 8.280 nan 0.000 0.508 147 L N 2.913 124.051 121.223 -0.142 0.000 2.581 147 L HA 0.321 4.660 4.340 -0.002 0.000 0.241 147 L C -2.532 174.310 176.870 -0.046 0.000 1.265 147 L CA -1.800 52.976 54.840 -0.106 0.000 0.954 147 L CB 1.326 43.217 42.059 -0.280 0.000 1.269 147 L HN -0.168 nan 8.230 nan 0.000 0.475 148 P HA 0.105 nan 4.420 nan 0.000 0.265 148 P C 1.068 178.505 177.300 0.228 0.000 1.193 148 P CA 0.750 63.899 63.100 0.081 0.000 0.765 148 P CB 0.994 32.706 31.700 0.020 0.000 0.823 149 G N 1.619 110.577 108.800 0.264 0.000 2.199 149 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 149 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 149 G C -0.026 175.008 174.900 0.223 0.000 0.982 149 G CA -0.163 45.114 45.100 0.296 0.000 0.632 149 G HN 0.599 nan 8.290 nan 0.000 0.529 150 L N 1.522 122.737 121.223 -0.013 0.000 2.525 150 L HA 0.482 4.821 4.340 -0.002 0.000 0.278 150 L C 0.699 177.478 176.870 -0.152 0.000 1.218 150 L CA 0.338 54.838 54.840 -0.567 0.000 0.878 150 L CB 0.367 41.965 42.059 -0.767 0.000 1.127 150 L HN 0.207 nan 8.230 nan 0.000 0.492 151 I N 5.418 125.840 120.570 -0.247 0.000 2.316 151 I HA 0.098 4.267 4.170 -0.002 0.000 0.286 151 I C 1.283 177.313 176.117 -0.146 0.000 1.107 151 I CA -0.203 61.045 61.300 -0.087 0.000 1.219 151 I CB 0.331 38.307 38.000 -0.038 0.000 1.455 151 I HN 0.751 nan 8.210 nan 0.000 0.498 152 T N 3.930 118.393 114.554 -0.152 0.000 2.714 152 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 152 T C 1.789 176.214 174.700 -0.458 0.000 1.036 152 T CA 1.678 63.599 62.100 -0.299 0.000 1.148 152 T CB -0.101 68.570 68.868 -0.329 0.000 0.856 152 T HN 0.485 nan 8.240 nan 0.000 0.462 153 L N 0.633 121.682 121.223 -0.289 0.000 2.109 153 L HA -0.052 4.287 4.340 -0.002 0.000 0.207 153 L C 2.467 179.328 176.870 -0.015 0.000 1.086 153 L CA 0.859 55.595 54.840 -0.174 0.000 0.760 153 L CB -0.585 41.443 42.059 -0.052 0.000 0.910 153 L HN 0.196 nan 8.230 nan 0.000 0.437 154 N N 0.571 119.254 118.700 -0.029 0.000 2.149 154 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 154 N C 1.820 177.365 175.510 0.059 0.000 1.019 154 N CA 1.521 54.574 53.050 0.006 0.000 0.857 154 N CB -0.312 38.160 38.487 -0.026 0.000 0.997 154 N HN 0.318 nan 8.380 nan 0.000 0.426 155 A N 0.016 122.872 122.820 0.060 0.000 1.873 155 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 155 A C 1.795 179.566 177.584 0.312 0.000 1.186 155 A CA 0.900 53.032 52.037 0.159 0.000 0.616 155 A CB -0.765 18.332 19.000 0.163 0.000 0.823 155 A HN 0.203 nan 8.150 nan 0.000 0.442 156 Y N 0.740 121.132 120.300 0.154 0.000 2.145 156 Y HA -0.093 4.456 4.550 -0.002 0.000 0.286 156 Y C 1.560 177.521 175.900 0.102 0.000 1.145 156 Y CA 0.818 59.009 58.100 0.152 0.000 1.148 156 Y CB -0.752 37.792 38.460 0.140 0.000 0.981 156 Y HN 0.465 nan 8.280 nan 0.000 0.507 157 R N 1.965 122.635 120.500 0.284 0.000 2.585 157 R HA 0.110 4.449 4.340 -0.002 0.000 0.275 157 R C 0.138 176.527 176.300 0.148 0.000 1.018 157 R CA 0.403 56.617 56.100 0.191 0.000 1.072 157 R CB 0.010 30.407 30.300 0.162 0.000 0.953 157 R HN 0.162 nan 8.270 nan 0.000 0.419 158 T N 0.687 115.311 114.554 0.116 0.000 2.824 158 T HA 0.319 4.668 4.350 -0.002 0.000 0.277 158 T C 0.005 174.737 174.700 0.054 0.000 0.975 158 T CA -1.021 61.115 62.100 0.061 0.000 0.966 158 T CB 0.871 69.761 68.868 0.037 0.000 1.054 158 T HN 0.392 nan 8.240 nan 0.000 0.533 159 L N 1.592 122.784 121.223 -0.051 0.000 2.262 159 L HA 0.418 4.757 4.340 -0.002 0.000 0.288 159 L C 0.029 176.839 176.870 -0.101 0.000 1.035 159 L CA -0.027 54.727 54.840 -0.143 0.000 0.820 159 L CB 0.881 42.708 42.059 -0.386 0.000 1.204 159 L HN 0.880 nan 8.230 nan 0.000 0.424 160 T N 3.890 118.425 114.554 -0.033 0.000 2.771 160 T HA 0.425 4.774 4.350 -0.002 0.000 0.291 160 T C -0.353 174.300 174.700 -0.078 0.000 0.954 160 T CA -0.226 61.848 62.100 -0.043 0.000 1.045 160 T CB 1.416 70.256 68.868 -0.047 0.000 0.917 160 T HN 0.305 nan 8.240 nan 0.000 0.484 161 V N 5.747 125.604 119.914 -0.096 0.000 2.483 161 V HA 0.623 4.742 4.120 -0.002 0.000 0.295 161 V C -0.796 175.187 176.094 -0.185 0.000 1.035 161 V CA -0.741 61.471 62.300 -0.147 0.000 0.896 161 V CB 1.160 32.871 31.823 -0.186 0.000 0.986 161 V HN 0.718 nan 8.190 nan 0.000 0.447 162 L N 6.153 127.261 121.223 -0.192 0.000 2.365 162 L HA 0.623 4.962 4.340 -0.002 0.000 0.273 162 L C -0.842 175.945 176.870 -0.139 0.000 1.000 162 L CA -0.765 54.031 54.840 -0.074 0.000 0.819 162 L CB 1.961 44.017 42.059 -0.005 0.000 1.284 162 L HN 0.553 nan 8.230 nan 0.000 0.418 163 H N 2.971 122.193 119.070 0.252 0.000 2.581 163 H HA 0.148 4.703 4.556 -0.001 0.000 0.308 163 H C -0.732 174.758 175.328 0.270 0.000 1.040 163 H CA -0.547 55.625 56.048 0.208 0.000 1.231 163 H CB 1.370 31.220 29.762 0.147 0.000 1.396 163 H HN 0.601 nan 8.280 nan 0.000 0.467 164 D N 1.823 122.384 120.400 0.269 0.000 2.692 164 D HA -0.140 4.499 4.640 -0.002 0.000 0.233 164 D C -2.162 174.245 176.300 0.179 0.000 1.172 164 D CA 0.269 54.391 54.000 0.203 0.000 0.636 164 D CB -0.867 40.056 40.800 0.205 0.000 1.028 164 D HN 0.456 nan 8.370 nan 0.000 0.419 165 P HA 0.163 nan 4.420 nan 0.000 0.269 165 P C 0.517 177.758 177.300 -0.099 0.000 1.215 165 P CA -0.109 62.828 63.100 -0.270 0.000 0.780 165 P CB 1.201 32.703 31.700 -0.331 0.000 0.898 166 A N 2.440 125.207 122.820 -0.089 0.000 1.942 166 A HA 0.187 4.506 4.320 -0.002 0.000 0.209 166 A C 0.751 178.340 177.584 0.009 0.000 1.214 166 A CA 1.179 53.218 52.037 0.004 0.000 0.686 166 A CB -0.383 18.648 19.000 0.051 0.000 0.871 166 A HN 0.580 nan 8.150 nan 0.000 0.460 167 T N 0.625 115.212 114.554 0.054 0.000 2.893 167 T HA 0.604 4.953 4.350 -0.002 0.000 0.293 167 T C -1.315 173.478 174.700 0.155 0.000 1.027 167 T CA -0.381 61.772 62.100 0.088 0.000 0.988 167 T CB 1.692 70.580 68.868 0.034 0.000 1.043 167 T HN 0.021 nan 8.240 nan 0.000 0.461 168 L N 3.064 124.319 121.223 0.053 0.000 2.381 168 L HA 0.616 4.955 4.340 -0.002 0.000 0.274 168 L C -0.391 176.353 176.870 -0.210 0.000 0.988 168 L CA -0.750 54.036 54.840 -0.090 0.000 0.824 168 L CB 1.873 43.839 42.059 -0.156 0.000 1.263 168 L HN 0.513 nan 8.230 nan 0.000 0.410 169 R N 2.800 123.142 120.500 -0.264 0.000 2.803 169 R HA 0.707 5.046 4.340 -0.002 0.000 0.276 169 R C -1.174 174.676 176.300 -0.749 0.000 0.978 169 R CA -0.662 55.243 56.100 -0.326 0.000 0.939 169 R CB 2.105 32.452 30.300 0.078 0.000 1.179 169 R HN 0.226 nan 8.270 nan 0.000 0.472 170 F N -0.918 118.998 119.950 -0.056 0.000 2.563 170 F HA 0.780 5.306 4.527 -0.002 0.000 0.316 170 F C 0.822 176.459 175.800 -0.273 0.000 1.076 170 F CA -0.615 57.267 58.000 -0.197 0.000 0.921 170 F CB 2.596 41.404 39.000 -0.320 0.000 1.209 170 F HN 0.638 nan 8.300 nan 0.000 0.462 171 G N 0.231 108.911 108.800 -0.201 0.000 2.619 171 G HA2 0.503 4.462 3.960 -0.002 0.000 0.305 171 G HA3 0.503 4.462 3.960 -0.002 0.000 0.305 171 G C -2.530 172.053 174.900 -0.527 0.000 1.330 171 G CA -0.858 44.071 45.100 -0.285 0.000 0.789 171 G HN 0.496 nan 8.290 nan 0.000 0.487 172 W N -0.222 121.102 121.300 0.040 0.000 2.627 172 W HA 0.741 5.400 4.660 -0.001 0.000 0.339 172 W C 0.167 176.686 176.519 -0.001 0.000 1.058 172 W CA -0.492 56.851 57.345 -0.003 0.000 1.223 172 W CB 2.530 32.009 29.460 0.031 0.000 1.389 172 W HN 0.753 nan 8.180 nan 0.000 0.541 173 A N 2.494 125.446 122.820 0.220 0.000 2.386 173 A HA 0.620 4.939 4.320 -0.002 0.000 0.311 173 A C -1.010 176.619 177.584 0.076 0.000 1.068 173 A CA -0.916 51.195 52.037 0.123 0.000 0.743 173 A CB 1.084 20.125 19.000 0.068 0.000 1.258 173 A HN 0.644 nan 8.150 nan 0.000 0.429 174 N N 2.090 120.832 118.700 0.069 0.000 2.626 174 N HA 0.272 5.011 4.740 -0.002 0.000 0.242 174 N C -0.884 174.602 175.510 -0.040 0.000 1.005 174 N CA -0.168 52.886 53.050 0.005 0.000 0.905 174 N CB 1.450 39.967 38.487 0.050 0.000 1.128 174 N HN 0.622 nan 8.380 nan 0.000 0.512 175 K N 0.802 121.150 120.400 -0.088 0.000 2.245 175 K HA 0.502 4.821 4.320 -0.002 0.000 0.234 175 K C -0.716 175.722 176.600 -0.271 0.000 1.021 175 K CA -0.616 55.626 56.287 -0.076 0.000 0.898 175 K CB 1.234 33.730 32.500 -0.008 0.000 1.163 175 K HN 0.391 nan 8.250 nan 0.000 0.459 176 H N -0.339 118.734 119.070 0.006 0.000 2.679 176 H HA 0.327 4.882 4.556 -0.002 0.000 0.367 176 H C -0.927 174.401 175.328 0.001 0.000 1.162 176 H CA -0.935 55.110 56.048 -0.005 0.000 1.181 176 H CB 1.380 31.130 29.762 -0.020 0.000 1.693 176 H HN 0.489 nan 8.280 nan 0.000 0.538 177 I N 1.200 121.842 120.570 0.120 0.000 2.395 177 I HA 0.420 4.589 4.170 -0.002 0.000 0.289 177 I C -1.116 175.061 176.117 0.101 0.000 1.023 177 I CA 0.290 61.643 61.300 0.089 0.000 1.350 177 I CB 0.163 38.200 38.000 0.062 0.000 1.409 177 I HN 0.447 nan 8.210 nan 0.000 0.507 178 I N 6.560 127.174 120.570 0.073 0.000 2.468 178 I HA 0.405 4.574 4.170 -0.002 0.000 0.285 178 I C -0.743 175.399 176.117 0.043 0.000 1.039 178 I CA -0.657 60.673 61.300 0.050 0.000 1.074 178 I CB 1.573 39.586 38.000 0.021 0.000 1.228 178 I HN 0.595 nan 8.210 nan 0.000 0.436 179 K N 5.487 125.916 120.400 0.048 0.000 2.483 179 K HA 0.427 4.746 4.320 -0.002 0.000 0.256 179 K C -0.920 175.693 176.600 0.021 0.000 0.961 179 K CA -0.470 55.839 56.287 0.037 0.000 0.873 179 K CB 0.738 33.268 32.500 0.050 0.000 1.107 179 K HN 0.393 nan 8.250 nan 0.000 0.432 180 N N 3.634 122.331 118.700 -0.004 0.000 2.497 180 N HA 0.277 5.016 4.740 -0.002 0.000 0.268 180 N C -0.924 174.546 175.510 -0.067 0.000 1.171 180 N CA 0.130 53.154 53.050 -0.042 0.000 0.948 180 N CB 0.492 38.939 38.487 -0.066 0.000 1.069 180 N HN 0.402 nan 8.380 nan 0.000 0.460 181 L N 1.087 122.254 121.223 -0.093 0.000 2.327 181 L HA 0.476 4.815 4.340 -0.002 0.000 0.258 181 L C -0.311 176.449 176.870 -0.183 0.000 1.024 181 L CA -1.037 53.751 54.840 -0.087 0.000 0.825 181 L CB 1.714 43.769 42.059 -0.007 0.000 1.386 181 L HN 0.465 nan 8.230 nan 0.000 0.417 182 H N 0.680 119.750 119.070 0.001 0.000 2.472 182 H HA 0.263 4.818 4.556 -0.002 0.000 0.335 182 H C 0.423 175.737 175.328 -0.022 0.000 1.136 182 H CA -0.389 55.654 56.048 -0.009 0.000 1.264 182 H CB 2.454 32.212 29.762 -0.007 0.000 1.486 182 H HN 0.559 nan 8.280 nan 0.000 0.517 183 R N 1.282 121.840 120.500 0.096 0.000 2.134 183 R HA -0.193 4.146 4.340 -0.002 0.000 0.248 183 R C 0.322 176.618 176.300 -0.005 0.000 1.143 183 R CA 2.250 58.358 56.100 0.013 0.000 0.957 183 R CB 0.053 30.346 30.300 -0.012 0.000 0.867 183 R HN 0.586 nan 8.270 nan 0.000 0.441 184 D N -0.068 120.346 120.400 0.024 0.000 2.224 184 D HA -0.094 4.545 4.640 -0.002 0.000 0.205 184 D C 1.661 177.972 176.300 0.019 0.000 0.965 184 D CA 0.894 54.892 54.000 -0.003 0.000 0.852 184 D CB -0.110 40.685 40.800 -0.009 0.000 0.947 184 D HN 0.461 nan 8.370 nan 0.000 0.494 185 E N 0.162 120.396 120.200 0.056 0.000 2.110 185 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 185 E C 2.115 178.736 176.600 0.035 0.000 0.988 185 E CA 0.679 57.113 56.400 0.057 0.000 0.804 185 E CB 0.199 29.953 29.700 0.090 0.000 0.745 185 E HN 0.097 nan 8.360 nan 0.000 0.458 186 V N 0.812 120.735 119.914 0.014 0.000 2.488 186 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 186 V C 2.089 178.172 176.094 -0.018 0.000 1.046 186 V CA 0.894 63.190 62.300 -0.007 0.000 1.053 186 V CB -0.253 31.551 31.823 -0.032 0.000 0.679 186 V HN 0.199 nan 8.190 nan 0.000 0.458 187 L N 0.704 121.894 121.223 -0.056 0.000 2.046 187 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 187 L C 2.614 179.550 176.870 0.110 0.000 1.077 187 L CA 2.248 57.044 54.840 -0.075 0.000 0.747 187 L CB -1.363 40.577 42.059 -0.198 0.000 0.896 187 L HN 0.295 nan 8.230 nan 0.000 0.432 188 A N -1.261 121.604 122.820 0.075 0.000 1.877 188 A HA -0.302 4.017 4.320 -0.002 0.000 0.216 188 A C 2.287 179.915 177.584 0.074 0.000 1.186 188 A CA 1.805 53.890 52.037 0.081 0.000 0.620 188 A CB -0.672 18.360 19.000 0.053 0.000 0.822 188 A HN 0.535 nan 8.150 nan 0.000 0.443 189 Q N -0.446 119.390 119.800 0.059 0.000 2.112 189 Q HA -0.179 4.160 4.340 -0.002 0.000 0.206 189 Q C 1.913 177.952 176.000 0.066 0.000 0.987 189 Q CA 1.875 57.711 55.803 0.055 0.000 0.858 189 Q CB -0.254 28.511 28.738 0.044 0.000 0.905 189 Q HN 0.682 nan 8.270 nan 0.000 0.420 190 L N -0.084 121.188 121.223 0.083 0.000 2.179 190 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 190 L C 2.346 179.276 176.870 0.101 0.000 1.096 190 L CA 0.849 55.746 54.840 0.096 0.000 0.779 190 L CB -0.235 41.907 42.059 0.138 0.000 0.922 190 L HN 0.309 nan 8.230 nan 0.000 0.443 191 E N 0.782 121.058 120.200 0.127 0.000 2.038 191 E HA -0.305 4.044 4.350 -0.002 0.000 0.195 191 E C 2.091 178.708 176.600 0.029 0.000 1.000 191 E CA 1.755 58.188 56.400 0.055 0.000 0.803 191 E CB 0.069 29.818 29.700 0.081 0.000 0.750 191 E HN 0.218 nan 8.360 nan 0.000 0.448 192 K N 0.053 120.480 120.400 0.045 0.000 2.032 192 K HA -0.229 4.090 4.320 -0.002 0.000 0.218 192 K C 2.173 178.804 176.600 0.052 0.000 1.054 192 K CA 2.305 58.617 56.287 0.043 0.000 0.941 192 K CB -0.517 32.012 32.500 0.048 0.000 0.720 192 K HN -0.008 nan 8.250 nan 0.000 0.449 193 S N 0.621 116.362 115.700 0.068 0.000 2.420 193 S HA -0.131 4.338 4.470 -0.002 0.000 0.237 193 S C 1.491 176.153 174.600 0.102 0.000 1.023 193 S CA 1.175 59.438 58.200 0.105 0.000 0.991 193 S CB -0.292 62.978 63.200 0.116 0.000 0.792 193 S HN 0.231 nan 8.310 nan 0.000 0.488 194 L N 0.966 122.215 121.223 0.044 0.000 2.296 194 L HA 0.011 4.350 4.340 -0.002 0.000 0.219 194 L C 1.501 178.388 176.870 0.028 0.000 1.196 194 L CA 0.705 55.552 54.840 0.013 0.000 2.661 194 L CB -0.333 41.694 42.059 -0.053 0.000 2.461 194 L HN 0.100 nan 8.230 nan 0.000 1.064 195 K N -0.052 120.346 120.400 -0.004 0.000 2.732 195 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 195 K C 1.117 177.727 176.600 0.017 0.000 0.992 195 K CA 0.095 56.383 56.287 0.001 0.000 1.035 195 K CB -0.311 32.177 32.500 -0.020 0.000 0.843 195 K HN 0.256 nan 8.250 nan 0.000 0.488 196 S N 1.145 116.864 115.700 0.033 0.000 2.500 196 S HA 0.077 4.546 4.470 -0.002 0.000 0.174 196 S C -0.627 173.992 174.600 0.032 0.000 0.857 196 S CA -0.118 58.101 58.200 0.030 0.000 0.905 196 S CB -0.683 62.537 63.200 0.033 0.000 0.819 196 S HN 0.294 nan 8.310 nan 0.000 0.557 197 P HA 0.356 nan 4.420 nan 0.000 0.203 197 P C -0.089 177.221 177.300 0.016 0.000 1.206 197 P CA 0.597 63.710 63.100 0.022 0.000 0.896 197 P CB 0.189 31.899 31.700 0.016 0.000 0.728 198 R N -1.331 119.173 120.500 0.006 0.000 3.132 198 R HA 0.632 4.971 4.340 -0.002 0.000 0.257 198 R C 0.516 176.793 176.300 -0.038 0.000 1.203 198 R CA -0.478 55.614 56.100 -0.013 0.000 1.008 198 R CB -0.747 29.530 30.300 -0.038 0.000 1.378 198 R HN 0.197 nan 8.270 nan 0.000 0.448 199 S N -0.804 114.843 115.700 -0.088 0.000 3.161 199 S HA 0.717 5.186 4.470 -0.002 0.000 0.214 199 S C 0.028 174.337 174.600 -0.484 0.000 1.105 199 S CA -0.014 58.069 58.200 -0.196 0.000 1.369 199 S CB 0.227 63.414 63.200 -0.021 0.000 0.959 199 S HN 0.467 nan 8.310 nan 0.000 0.572 200 V N -1.322 118.333 119.914 -0.431 0.000 3.181 200 V HA 0.685 4.804 4.120 -0.002 0.000 0.307 200 V C 1.108 177.078 176.094 -0.206 0.000 1.310 200 V CA -0.274 61.719 62.300 -0.512 0.000 1.067 200 V CB 1.074 32.268 31.823 -1.047 0.000 1.081 200 V HN 1.089 nan 8.190 nan 0.000 0.453 201 A N 2.250 124.963 122.820 -0.177 0.000 1.862 201 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 201 A C -0.307 177.179 177.584 -0.164 0.000 1.228 201 A CA 2.818 54.773 52.037 -0.137 0.000 0.665 201 A CB -2.210 16.716 19.000 -0.124 0.000 0.845 201 A HN 0.828 nan 8.150 nan 0.000 0.459 202 P HA 0.005 nan 4.420 nan 0.000 0.221 202 P C 0.188 177.221 177.300 -0.445 0.000 1.155 202 P CA 0.570 63.364 63.100 -0.509 0.000 0.812 202 P CB -0.020 31.120 31.700 -0.934 0.000 0.801 203 W N 0.024 121.345 121.300 0.034 0.000 2.449 203 W HA 0.429 5.088 4.660 -0.002 0.000 0.331 203 W C -0.366 176.175 176.519 0.037 0.000 1.119 203 W CA -0.099 57.291 57.345 0.075 0.000 1.240 203 W CB 0.880 30.454 29.460 0.190 0.000 1.251 203 W HN -0.312 nan 8.180 nan 0.000 0.576 204 T N 3.199 117.910 114.554 0.261 0.000 2.881 204 T HA 0.502 4.851 4.350 -0.002 0.000 0.291 204 T C 0.086 174.878 174.700 0.154 0.000 0.990 204 T CA -0.357 61.833 62.100 0.150 0.000 0.976 204 T CB 2.195 71.104 68.868 0.068 0.000 0.970 204 T HN 0.481 nan 8.240 nan 0.000 0.438 205 R N 1.509 122.095 120.500 0.144 0.000 4.154 205 R HA -0.135 4.204 4.340 -0.002 0.000 0.145 205 R C 0.705 177.086 176.300 0.135 0.000 0.242 205 R CA 0.014 56.182 56.100 0.115 0.000 0.650 205 R CB -0.908 29.441 30.300 0.081 0.000 1.046 205 R HN 0.626 nan 8.270 nan 0.000 0.536 206 E N 1.278 121.534 120.200 0.092 0.000 2.463 206 E HA -0.145 4.204 4.350 -0.002 0.000 0.201 206 E C 1.230 177.868 176.600 0.063 0.000 1.045 206 E CA 0.929 57.368 56.400 0.064 0.000 0.872 206 E CB -0.002 29.721 29.700 0.037 0.000 0.797 206 E HN 0.256 nan 8.360 nan 0.000 0.538 207 E N -0.176 120.094 120.200 0.116 0.000 2.072 207 E HA -0.147 4.202 4.350 -0.002 0.000 0.190 207 E C 1.636 178.268 176.600 0.054 0.000 0.982 207 E CA 0.578 57.045 56.400 0.113 0.000 0.803 207 E CB -0.084 29.769 29.700 0.255 0.000 0.755 207 E HN 0.439 nan 8.360 nan 0.000 0.453 208 W N 1.524 122.790 121.300 -0.056 0.000 2.418 208 W HA -0.160 4.499 4.660 -0.002 0.000 0.292 208 W C 1.827 178.275 176.519 -0.117 0.000 1.213 208 W CA 0.735 58.007 57.345 -0.122 0.000 1.283 208 W CB 0.165 29.611 29.460 -0.023 0.000 1.119 208 W HN 0.085 nan 8.180 nan 0.000 0.542 209 Q N 0.610 120.428 119.800 0.029 0.000 1.967 209 Q HA -0.256 4.083 4.340 -0.002 0.000 0.210 209 Q C 2.208 178.102 176.000 -0.176 0.000 1.005 209 Q CA 1.586 57.344 55.803 -0.075 0.000 0.862 209 Q CB -1.028 27.703 28.738 -0.012 0.000 0.939 209 Q HN 0.194 nan 8.270 nan 0.000 0.417 210 R N 0.799 121.219 120.500 -0.132 0.000 2.159 210 R HA -0.179 4.160 4.340 -0.002 0.000 0.252 210 R C 2.166 178.325 176.300 -0.235 0.000 1.144 210 R CA 1.532 57.543 56.100 -0.148 0.000 0.961 210 R CB -0.400 29.835 30.300 -0.107 0.000 0.877 210 R HN 0.338 nan 8.270 nan 0.000 0.444 211 K N 0.262 120.444 120.400 -0.364 0.000 2.057 211 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 211 K C 2.294 178.581 176.600 -0.522 0.000 1.050 211 K CA 1.000 56.984 56.287 -0.506 0.000 0.935 211 K CB -0.199 31.830 32.500 -0.785 0.000 0.715 211 K HN 0.184 nan 8.250 nan 0.000 0.439 212 L N 1.012 121.871 121.223 -0.606 0.000 2.201 212 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 212 L C 2.065 178.797 176.870 -0.229 0.000 1.105 212 L CA 1.201 55.761 54.840 -0.466 0.000 0.775 212 L CB -0.239 41.539 42.059 -0.469 0.000 0.913 212 L HN 0.240 nan 8.230 nan 0.000 0.440 213 E N -0.823 119.259 120.200 -0.196 0.000 2.158 213 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 213 E C 2.194 178.760 176.600 -0.057 0.000 0.982 213 E CA 0.145 56.483 56.400 -0.104 0.000 0.823 213 E CB 0.103 29.736 29.700 -0.112 0.000 0.766 213 E HN 0.183 nan 8.360 nan 0.000 0.468 214 R N 1.442 121.877 120.500 -0.109 0.000 2.092 214 R HA -0.086 4.253 4.340 -0.002 0.000 0.231 214 R C 1.761 178.009 176.300 -0.086 0.000 1.119 214 R CA 1.191 57.236 56.100 -0.092 0.000 0.970 214 R CB -0.177 30.049 30.300 -0.124 0.000 0.864 214 R HN 0.268 nan 8.270 nan 0.000 0.440 215 E N -1.086 119.039 120.200 -0.124 0.000 2.058 215 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 215 E C 1.751 178.317 176.600 -0.057 0.000 0.997 215 E CA 1.555 57.885 56.400 -0.117 0.000 0.801 215 E CB -0.267 29.332 29.700 -0.168 0.000 0.746 215 E HN 0.314 nan 8.360 nan 0.000 0.450 216 Y N 1.412 121.637 120.300 -0.124 0.000 2.163 216 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 216 Y C 2.309 178.165 175.900 -0.073 0.000 1.136 216 Y CA 1.483 59.529 58.100 -0.090 0.000 1.147 216 Y CB 0.123 38.533 38.460 -0.084 0.000 0.987 216 Y HN -0.035 nan 8.280 nan 0.000 0.509 217 Q N 0.116 119.988 119.800 0.120 0.000 2.119 217 Q HA -0.175 4.164 4.340 -0.002 0.000 0.201 217 Q C 1.723 177.696 176.000 -0.044 0.000 0.972 217 Q CA 1.627 57.458 55.803 0.046 0.000 0.847 217 Q CB -0.342 28.429 28.738 0.055 0.000 0.903 217 Q HN 0.557 nan 8.270 nan 0.000 0.433 218 D N 0.544 120.907 120.400 -0.062 0.000 2.092 218 D HA -0.141 4.498 4.640 -0.002 0.000 0.193 218 D C 1.903 178.140 176.300 -0.104 0.000 0.994 218 D CA 0.894 54.846 54.000 -0.080 0.000 0.828 218 D CB -0.094 40.654 40.800 -0.087 0.000 0.963 218 D HN 0.159 nan 8.370 nan 0.000 0.450 219 I N 0.772 121.254 120.570 -0.146 0.000 2.286 219 I HA -0.121 4.048 4.170 -0.002 0.000 0.245 219 I C 2.388 178.386 176.117 -0.198 0.000 1.104 219 I CA 0.663 61.861 61.300 -0.169 0.000 1.397 219 I CB -1.313 36.571 38.000 -0.192 0.000 1.072 219 I HN -0.106 nan 8.210 nan 0.000 0.417 220 A N 0.988 123.638 122.820 -0.284 0.000 2.019 220 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 220 A C 2.442 179.951 177.584 -0.126 0.000 1.164 220 A CA 1.661 53.541 52.037 -0.261 0.000 0.644 220 A CB -0.569 18.241 19.000 -0.316 0.000 0.805 220 A HN 0.411 nan 8.150 nan 0.000 0.449 221 A N -1.135 121.628 122.820 -0.095 0.000 2.168 221 A HA 0.357 4.676 4.320 -0.002 0.000 0.215 221 A C 0.784 178.337 177.584 -0.052 0.000 1.152 221 A CA 0.217 52.219 52.037 -0.058 0.000 0.716 221 A CB -0.360 18.613 19.000 -0.046 0.000 0.794 221 A HN 0.349 nan 8.150 nan 0.000 0.465 222 L N 0.656 121.842 121.223 -0.062 0.000 2.476 222 L HA 0.250 4.589 4.340 -0.002 0.000 0.264 222 L C -1.729 175.118 176.870 -0.037 0.000 1.224 222 L CA -1.896 52.916 54.840 -0.046 0.000 0.821 222 L CB -0.325 41.704 42.059 -0.051 0.000 1.101 222 L HN 0.137 nan 8.230 nan 0.000 0.488 223 P HA 0.016 nan 4.420 nan 0.000 0.272 223 P C -0.005 177.289 177.300 -0.009 0.000 1.223 223 P CA -0.393 62.698 63.100 -0.015 0.000 0.784 223 P CB 0.586 32.281 31.700 -0.008 0.000 0.923 224 Q N 2.216 122.013 119.800 -0.004 0.000 2.152 224 Q HA -0.226 4.112 4.340 -0.002 0.000 0.206 224 Q C 1.254 177.277 176.000 0.038 0.000 0.985 224 Q CA 2.135 57.942 55.803 0.006 0.000 0.863 224 Q CB -0.251 28.487 28.738 0.000 0.000 0.904 224 Q HN 0.515 nan 8.270 nan 0.000 0.422 225 N N -0.391 118.332 118.700 0.037 0.000 2.276 225 N HA 0.124 4.863 4.740 -0.002 0.000 0.212 225 N C -0.689 174.841 175.510 0.034 0.000 1.127 225 N CA 0.453 53.539 53.050 0.059 0.000 0.834 225 N CB -0.090 38.424 38.487 0.044 0.000 1.014 225 N HN 0.230 nan 8.380 nan 0.000 0.491 226 A N 0.916 123.747 122.820 0.018 0.000 2.565 226 A HA 0.060 4.379 4.320 -0.002 0.000 0.237 226 A C 0.120 177.696 177.584 -0.014 0.000 1.053 226 A CA 0.012 52.049 52.037 -0.001 0.000 0.755 226 A CB 0.018 19.012 19.000 -0.011 0.000 0.980 226 A HN 0.390 nan 8.150 nan 0.000 0.506 227 K N 2.692 123.079 120.400 -0.021 0.000 2.206 227 K HA 0.390 4.709 4.320 -0.002 0.000 0.268 227 K C -0.835 175.749 176.600 -0.028 0.000 1.111 227 K CA 0.237 56.501 56.287 -0.040 0.000 0.955 227 K CB 0.229 32.712 32.500 -0.029 0.000 1.406 227 K HN 0.604 nan 8.250 nan 0.000 0.427 228 L N 3.470 124.669 121.223 -0.040 0.000 2.343 228 L HA 0.504 4.843 4.340 -0.002 0.000 0.275 228 L C -0.022 176.848 176.870 0.001 0.000 1.056 228 L CA -0.715 54.119 54.840 -0.010 0.000 0.804 228 L CB 1.067 43.115 42.059 -0.019 0.000 1.203 228 L HN 0.500 nan 8.230 nan 0.000 0.440 229 K N 1.919 122.353 120.400 0.057 0.000 2.542 229 K HA 0.518 4.837 4.320 -0.002 0.000 0.259 229 K C -1.399 175.293 176.600 0.154 0.000 0.932 229 K CA -0.857 55.474 56.287 0.074 0.000 0.820 229 K CB 1.978 34.504 32.500 0.043 0.000 1.345 229 K HN 0.285 nan 8.250 nan 0.000 0.432 230 I N 2.187 122.835 120.570 0.130 0.000 2.496 230 I HA 0.176 4.345 4.170 -0.002 0.000 0.285 230 I C -0.084 176.147 176.117 0.191 0.000 1.080 230 I CA -0.115 61.296 61.300 0.185 0.000 1.404 230 I CB 0.712 38.797 38.000 0.140 0.000 1.403 230 I HN 0.665 nan 8.210 nan 0.000 0.539 231 K N 8.451 129.024 120.400 0.288 0.000 2.545 231 K HA 0.556 4.875 4.320 -0.002 0.000 0.252 231 K C -1.168 175.539 176.600 0.177 0.000 0.948 231 K CA -0.641 55.731 56.287 0.142 0.000 0.827 231 K CB 1.736 34.170 32.500 -0.110 0.000 1.128 231 K HN 0.819 nan 8.250 nan 0.000 0.429 232 R N 2.373 122.953 120.500 0.133 0.000 2.668 232 R HA 0.486 4.825 4.340 -0.002 0.000 0.272 232 R C -3.082 173.288 176.300 0.117 0.000 1.019 232 R CA -2.333 53.773 56.100 0.009 0.000 0.894 232 R CB 1.116 31.206 30.300 -0.351 0.000 1.228 232 R HN 0.271 nan 8.270 nan 0.000 0.460 233 P HA 0.013 nan 4.420 nan 0.000 0.268 233 P C -0.487 176.724 177.300 -0.148 0.000 1.205 233 P CA -0.382 62.588 63.100 -0.216 0.000 0.771 233 P CB 0.658 32.281 31.700 -0.128 0.000 0.858 234 V N 4.310 124.113 119.914 -0.185 0.000 2.432 234 V HA 0.110 4.229 4.120 -0.002 0.000 0.271 234 V C 0.824 176.867 176.094 -0.086 0.000 1.046 234 V CA -0.405 61.843 62.300 -0.086 0.000 0.945 234 V CB 0.451 32.239 31.823 -0.059 0.000 0.992 234 V HN 0.477 nan 8.190 nan 0.000 0.471 235 K N 4.434 124.804 120.400 -0.049 0.000 2.489 235 K HA 0.141 4.460 4.320 -0.002 0.000 0.278 235 K C -0.024 176.534 176.600 -0.070 0.000 1.000 235 K CA -0.114 56.142 56.287 -0.052 0.000 1.012 235 K CB 0.903 33.387 32.500 -0.026 0.000 0.903 235 K HN 0.499 nan 8.250 nan 0.000 0.485 236 V N 5.349 125.189 119.914 -0.123 0.000 2.814 236 V HA -0.192 3.927 4.120 -0.002 0.000 0.298 236 V C -0.254 175.803 176.094 -0.062 0.000 1.195 236 V CA 1.176 63.362 62.300 -0.190 0.000 1.323 236 V CB -0.260 31.214 31.823 -0.583 0.000 0.842 236 V HN 0.919 nan 8.190 nan 0.000 0.494 237 Q N 7.739 127.577 119.800 0.063 0.000 2.433 237 Q HA 0.753 5.092 4.340 -0.002 0.000 0.279 237 Q C -2.937 173.186 176.000 0.205 0.000 1.105 237 Q CA -2.415 53.473 55.803 0.142 0.000 0.815 237 Q CB 2.577 31.351 28.738 0.061 0.000 1.403 237 Q HN 0.470 nan 8.270 nan 0.000 0.435 238 P HA 0.339 nan 4.420 nan 0.000 0.288 238 P C -0.746 176.468 177.300 -0.144 0.000 1.267 238 P CA -0.362 62.529 63.100 -0.348 0.000 0.815 238 P CB 0.946 32.351 31.700 -0.493 0.000 0.989 239 I N -1.098 119.384 120.570 -0.147 0.000 3.145 239 I HA 0.938 5.107 4.170 -0.002 0.000 0.313 239 I C -1.284 174.849 176.117 0.026 0.000 1.122 239 I CA -1.666 59.620 61.300 -0.023 0.000 0.987 239 I CB 2.386 40.377 38.000 -0.014 0.000 1.236 239 I HN 0.291 nan 8.210 nan 0.000 0.453 240 A N 2.759 125.620 122.820 0.067 0.000 2.413 240 A HA 0.863 5.182 4.320 -0.002 0.000 0.307 240 A C -0.809 176.727 177.584 -0.079 0.000 1.087 240 A CA -0.848 51.191 52.037 0.004 0.000 0.750 240 A CB 1.698 20.780 19.000 0.137 0.000 1.296 240 A HN 0.805 nan 8.150 nan 0.000 0.423 241 R N 0.332 120.696 120.500 -0.226 0.000 2.599 241 R HA 0.652 4.991 4.340 -0.002 0.000 0.295 241 R C -1.556 174.479 176.300 -0.441 0.000 0.963 241 R CA -0.656 55.218 56.100 -0.376 0.000 0.883 241 R CB 2.353 32.372 30.300 -0.469 0.000 1.171 241 R HN 0.455 nan 8.270 nan 0.000 0.450 242 V N 2.287 121.888 119.914 -0.521 0.000 2.540 242 V HA 0.478 4.597 4.120 -0.002 0.000 0.302 242 V C -0.625 175.142 176.094 -0.544 0.000 1.035 242 V CA -0.923 61.151 62.300 -0.377 0.000 0.873 242 V CB 1.961 33.652 31.823 -0.220 0.000 0.992 242 V HN 0.637 nan 8.190 nan 0.000 0.428 243 W N 3.026 124.208 121.300 -0.197 0.000 2.529 243 W HA 0.607 5.266 4.660 -0.002 0.000 0.321 243 W C -1.093 175.276 176.519 -0.250 0.000 1.047 243 W CA -0.662 56.620 57.345 -0.105 0.000 1.216 243 W CB 1.842 31.269 29.460 -0.055 0.000 1.357 243 W HN 0.525 nan 8.180 nan 0.000 0.489 244 Y N 1.074 121.491 120.300 0.196 0.000 2.420 244 Y HA 0.200 4.749 4.550 -0.002 0.000 0.334 244 Y C 0.656 176.640 175.900 0.140 0.000 1.094 244 Y CA -1.058 57.126 58.100 0.140 0.000 1.126 244 Y CB 1.270 39.787 38.460 0.095 0.000 1.217 244 Y HN 0.276 nan 8.280 nan 0.000 0.462 245 K N 1.046 121.593 120.400 0.245 0.000 2.451 245 K HA 0.314 4.633 4.320 -0.002 0.000 0.280 245 K C 1.017 177.705 176.600 0.147 0.000 1.020 245 K CA 1.076 57.459 56.287 0.160 0.000 1.008 245 K CB -0.154 32.416 32.500 0.117 0.000 0.917 245 K HN 0.952 nan 8.250 nan 0.000 0.478 246 G N 2.849 111.718 108.800 0.115 0.000 2.179 246 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 246 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 246 G C -0.737 174.221 174.900 0.097 0.000 0.977 246 G CA 0.520 45.674 45.100 0.090 0.000 0.641 246 G HN 0.968 nan 8.290 nan 0.000 0.533 247 D N -0.873 119.609 120.400 0.136 0.000 2.629 247 D HA 0.581 5.220 4.640 -0.002 0.000 0.250 247 D C 0.759 177.171 176.300 0.187 0.000 1.126 247 D CA -1.102 52.977 54.000 0.132 0.000 0.852 247 D CB 1.227 42.085 40.800 0.096 0.000 1.335 247 D HN -0.082 nan 8.370 nan 0.000 0.518 248 Q N 0.651 120.546 119.800 0.159 0.000 2.488 248 Q HA -0.022 4.317 4.340 -0.002 0.000 0.211 248 Q C 0.270 176.412 176.000 0.236 0.000 0.967 248 Q CA 0.678 56.605 55.803 0.207 0.000 0.926 248 Q CB -0.128 28.687 28.738 0.128 0.000 0.992 248 Q HN 0.484 nan 8.270 nan 0.000 0.506 249 K N 2.317 122.806 120.400 0.149 0.000 2.310 249 K HA 0.041 4.360 4.320 -0.002 0.000 0.290 249 K C -0.220 176.360 176.600 -0.033 0.000 1.077 249 K CA -0.145 56.183 56.287 0.067 0.000 0.922 249 K CB 0.339 32.861 32.500 0.036 0.000 1.057 249 K HN 0.226 nan 8.250 nan 0.000 0.479 250 Q N 1.883 121.561 119.800 -0.202 0.000 2.312 250 Q HA 0.325 4.663 4.340 -0.002 0.000 0.236 250 Q C -0.890 174.897 176.000 -0.356 0.000 0.965 250 Q CA -0.822 54.599 55.803 -0.636 0.000 0.894 250 Q CB 1.344 29.451 28.738 -1.051 0.000 1.225 250 Q HN 0.227 nan 8.270 nan 0.000 0.478 251 V N 1.699 121.391 119.914 -0.370 0.000 2.540 251 V HA 0.264 4.383 4.120 -0.002 0.000 0.302 251 V C -0.456 175.450 176.094 -0.314 0.000 1.035 251 V CA -0.821 61.329 62.300 -0.250 0.000 0.873 251 V CB 1.322 33.091 31.823 -0.091 0.000 0.992 251 V HN 0.898 nan 8.190 nan 0.000 0.428 252 Q N 4.379 123.992 119.800 -0.312 0.000 2.245 252 Q HA 0.473 4.812 4.340 -0.002 0.000 0.256 252 Q C -1.320 174.442 176.000 -0.397 0.000 0.942 252 Q CA -0.586 55.065 55.803 -0.254 0.000 0.896 252 Q CB 1.321 29.969 28.738 -0.150 0.000 1.272 252 Q HN 0.839 nan 8.270 nan 0.000 0.442 253 H N 1.618 120.663 119.070 -0.041 0.000 2.589 253 H HA 0.402 4.957 4.556 -0.002 0.000 0.351 253 H C -0.630 174.705 175.328 0.011 0.000 1.074 253 H CA -0.537 55.512 56.048 0.001 0.000 1.203 253 H CB 1.892 31.668 29.762 0.024 0.000 1.558 253 H HN 0.890 nan 8.280 nan 0.000 0.522 254 A N 1.664 124.557 122.820 0.122 0.000 2.565 254 A HA 0.020 4.339 4.320 -0.002 0.000 0.237 254 A C 0.553 178.209 177.584 0.120 0.000 1.053 254 A CA 0.054 52.148 52.037 0.095 0.000 0.755 254 A CB -0.160 18.890 19.000 0.084 0.000 0.980 254 A HN 0.816 nan 8.150 nan 0.000 0.506 255 C N 5.740 125.088 119.300 0.079 0.000 3.276 255 C HA 0.455 4.914 4.460 -0.002 0.000 0.226 255 C C -1.105 173.904 174.990 0.031 0.000 1.502 255 C CA -0.926 58.136 59.018 0.073 0.000 1.488 255 C CB -0.175 27.619 27.740 0.091 0.000 2.014 255 C HN 0.790 nan 8.230 nan 0.000 0.492 256 P HA 0.006 nan 4.420 nan 0.000 0.220 256 P C 0.612 177.961 177.300 0.083 0.000 1.152 256 P CA 1.411 64.552 63.100 0.068 0.000 0.812 256 P CB 0.003 31.762 31.700 0.099 0.000 0.792 257 T N -3.891 110.728 114.554 0.110 0.000 2.950 257 T HA 0.609 4.958 4.350 -0.002 0.000 0.288 257 T C -3.068 171.638 174.700 0.011 0.000 1.035 257 T CA -2.710 59.436 62.100 0.077 0.000 1.028 257 T CB 1.615 70.660 68.868 0.296 0.000 1.109 257 T HN -0.238 nan 8.240 nan 0.000 0.514 258 P HA 0.351 nan 4.420 nan 0.000 0.280 258 P C -0.359 177.079 177.300 0.230 0.000 1.244 258 P CA -0.609 62.494 63.100 0.004 0.000 0.784 258 P CB 0.349 31.992 31.700 -0.094 0.000 0.913 259 L N 3.159 124.478 121.223 0.161 0.000 2.452 259 L HA 0.275 4.614 4.340 -0.002 0.000 0.267 259 L C 0.572 177.534 176.870 0.153 0.000 1.188 259 L CA -0.208 54.710 54.840 0.130 0.000 0.821 259 L CB -0.089 41.998 42.059 0.046 0.000 1.102 259 L HN 0.245 nan 8.230 nan 0.000 0.470 260 I N 2.180 122.813 120.570 0.105 0.000 2.328 260 I HA 0.378 4.547 4.170 -0.002 0.000 0.287 260 I C 0.131 176.285 176.117 0.061 0.000 1.012 260 I CA -0.076 61.303 61.300 0.131 0.000 1.195 260 I CB 1.443 39.534 38.000 0.153 0.000 1.350 260 I HN 0.591 nan 8.210 nan 0.000 0.464 261 A N 8.039 130.912 122.820 0.088 0.000 2.260 261 A HA 0.756 5.075 4.320 -0.002 0.000 0.308 261 A C -0.462 177.179 177.584 0.096 0.000 1.254 261 A CA -0.444 51.623 52.037 0.050 0.000 0.874 261 A CB 0.328 19.353 19.000 0.041 0.000 1.153 261 A HN 0.715 nan 8.150 nan 0.000 0.527 262 L N 4.266 125.523 121.223 0.057 0.000 2.262 262 L HA 0.373 4.712 4.340 -0.002 0.000 0.288 262 L C -0.740 176.210 176.870 0.133 0.000 1.035 262 L CA -0.583 54.320 54.840 0.106 0.000 0.820 262 L CB 1.071 43.176 42.059 0.077 0.000 1.204 262 L HN 0.489 nan 8.230 nan 0.000 0.424 263 I N 3.221 123.872 120.570 0.136 0.000 2.307 263 I HA 0.164 4.333 4.170 -0.002 0.000 0.287 263 I C 0.214 176.407 176.117 0.126 0.000 1.054 263 I CA -0.325 61.048 61.300 0.122 0.000 1.218 263 I CB 0.652 38.708 38.000 0.093 0.000 1.398 263 I HN 0.536 nan 8.210 nan 0.000 0.475 264 N N 5.934 124.711 118.700 0.128 0.000 2.405 264 N HA 0.033 4.772 4.740 -0.002 0.000 0.260 264 N C 1.249 176.813 175.510 0.089 0.000 1.152 264 N CA -0.209 52.909 53.050 0.113 0.000 0.948 264 N CB 0.813 39.366 38.487 0.110 0.000 1.111 264 N HN 0.390 nan 8.380 nan 0.000 0.485 265 R N 2.185 122.734 120.500 0.083 0.000 2.193 265 R HA 0.011 4.350 4.340 -0.002 0.000 0.229 265 R C 0.407 176.738 176.300 0.051 0.000 1.110 265 R CA 1.084 57.221 56.100 0.062 0.000 0.988 265 R CB -0.153 30.181 30.300 0.057 0.000 0.871 265 R HN 0.325 nan 8.270 nan 0.000 0.458 266 D N 0.095 120.526 120.400 0.052 0.000 2.371 266 D HA -0.011 4.628 4.640 -0.002 0.000 0.234 266 D C 0.255 176.578 176.300 0.039 0.000 1.049 266 D CA 0.497 54.522 54.000 0.041 0.000 0.907 266 D CB 0.025 40.848 40.800 0.039 0.000 0.891 266 D HN 0.271 nan 8.370 nan 0.000 0.531 267 N N -1.023 117.706 118.700 0.047 0.000 2.193 267 N HA 0.091 4.830 4.740 -0.002 0.000 0.210 267 N C 1.170 176.707 175.510 0.045 0.000 1.215 267 N CA 0.622 53.699 53.050 0.046 0.000 0.901 267 N CB 1.168 39.690 38.487 0.058 0.000 1.060 267 N HN 0.086 nan 8.380 nan 0.000 0.508 268 G N 1.048 109.875 108.800 0.044 0.000 2.179 268 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 268 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 268 G C 0.385 175.314 174.900 0.047 0.000 1.010 268 G CA 0.459 45.583 45.100 0.041 0.000 0.736 268 G HN 0.594 nan 8.290 nan 0.000 0.513 269 A N -0.281 122.574 122.820 0.058 0.000 2.555 269 A HA 0.589 4.908 4.320 -0.002 0.000 0.233 269 A C 1.272 178.889 177.584 0.055 0.000 1.060 269 A CA 1.129 53.206 52.037 0.066 0.000 0.759 269 A CB 0.375 19.425 19.000 0.085 0.000 0.995 269 A HN 1.820 nan 8.150 nan 0.000 0.506 270 G N -0.318 108.512 108.800 0.050 0.000 2.477 270 G HA2 0.488 4.447 3.960 -0.002 0.000 0.304 270 G HA3 0.488 4.447 3.960 -0.002 0.000 0.304 270 G C -0.348 174.573 174.900 0.035 0.000 1.175 270 G CA -0.571 44.551 45.100 0.037 0.000 0.907 270 G HN 0.833 nan 8.290 nan 0.000 0.509 271 V N 2.461 122.391 119.914 0.025 0.000 2.470 271 V HA 0.133 4.252 4.120 -0.002 0.000 0.276 271 V C -1.537 174.566 176.094 0.016 0.000 1.040 271 V CA -0.876 61.436 62.300 0.020 0.000 1.008 271 V CB 0.842 32.672 31.823 0.012 0.000 0.990 271 V HN 0.548 nan 8.190 nan 0.000 0.477 272 P HA 0.064 nan 4.420 nan 0.000 0.267 272 P C -0.604 176.703 177.300 0.012 0.000 1.200 272 P CA -0.178 62.929 63.100 0.011 0.000 0.772 272 P CB 0.339 32.045 31.700 0.010 0.000 0.855 273 D N 2.187 122.590 120.400 0.004 0.000 2.339 273 D HA 0.168 4.807 4.640 -0.002 0.000 0.241 273 D C -1.046 175.264 176.300 0.017 0.000 1.183 273 D CA -0.099 53.901 54.000 0.001 0.000 0.859 273 D CB 0.104 40.887 40.800 -0.028 0.000 1.067 273 D HN -0.107 nan 8.370 nan 0.000 0.484 274 V N 4.301 124.246 119.914 0.052 0.000 2.334 274 V HA 0.627 4.746 4.120 -0.002 0.000 0.281 274 V C 1.219 177.411 176.094 0.163 0.000 1.016 274 V CA -0.829 61.540 62.300 0.115 0.000 0.832 274 V CB 1.235 33.159 31.823 0.169 0.000 0.999 274 V HN 0.631 nan 8.190 nan 0.000 0.439 275 G N 3.833 112.717 108.800 0.141 0.000 2.599 275 G HA2 0.503 4.462 3.960 -0.002 0.000 0.264 275 G HA3 0.503 4.462 3.960 -0.002 0.000 0.264 275 G C -0.148 174.971 174.900 0.364 0.000 1.200 275 G CA -0.435 44.762 45.100 0.163 0.000 0.896 275 G HN 0.852 nan 8.290 nan 0.000 0.536 276 E N -0.998 119.347 120.200 0.241 0.000 2.283 276 E HA 0.442 4.791 4.350 -0.002 0.000 0.267 276 E C -0.899 175.581 176.600 -0.199 0.000 1.045 276 E CA -0.978 55.526 56.400 0.174 0.000 0.884 276 E CB 1.616 31.439 29.700 0.204 0.000 1.106 276 E HN 0.235 nan 8.360 nan 0.000 0.408 277 L N 3.404 123.999 121.223 -1.046 0.000 2.282 277 L HA 0.266 4.605 4.340 -0.002 0.000 0.287 277 L C -0.816 175.810 176.870 -0.406 0.000 1.075 277 L CA -0.210 54.103 54.840 -0.877 0.000 0.839 277 L CB 0.060 41.255 42.059 -1.440 0.000 1.219 277 L HN 0.596 nan 8.230 nan 0.000 0.434 278 L N 3.671 124.843 121.223 -0.086 0.000 2.476 278 L HA 0.167 4.506 4.340 -0.002 0.000 0.264 278 L C 0.680 177.701 176.870 0.251 0.000 1.224 278 L CA -0.550 54.334 54.840 0.073 0.000 0.821 278 L CB 0.125 42.239 42.059 0.091 0.000 1.101 278 L HN 0.619 nan 8.230 nan 0.000 0.488 279 N N -0.206 118.607 118.700 0.189 0.000 2.381 279 N HA -0.006 4.733 4.740 -0.002 0.000 0.241 279 N C -0.616 174.981 175.510 0.146 0.000 1.279 279 N CA -0.053 53.109 53.050 0.187 0.000 0.896 279 N CB 0.185 38.714 38.487 0.071 0.000 1.118 279 N HN 0.343 nan 8.380 nan 0.000 0.438 280 Y N 0.150 120.274 120.300 -0.292 0.000 2.308 280 Y HA 0.240 4.789 4.550 -0.002 0.000 0.329 280 Y C -0.473 175.228 175.900 -0.332 0.000 1.111 280 Y CA -0.554 57.160 58.100 -0.643 0.000 1.179 280 Y CB 0.900 38.522 38.460 -1.397 0.000 1.201 280 Y HN 0.392 nan 8.280 nan 0.000 0.483 281 D N 4.673 124.551 120.400 -0.869 0.000 2.363 281 D HA 0.320 4.959 4.640 -0.002 0.000 0.258 281 D C 0.532 176.314 176.300 -0.862 0.000 1.259 281 D CA 0.208 53.813 54.000 -0.658 0.000 0.921 281 D CB 1.030 41.639 40.800 -0.317 0.000 1.201 281 D HN 0.788 nan 8.370 nan 0.000 0.524 282 A N 2.698 124.880 122.820 -1.062 0.000 1.958 282 A HA -0.228 4.091 4.320 -0.002 0.000 0.221 282 A C 1.678 179.092 177.584 -0.284 0.000 1.178 282 A CA 1.682 53.347 52.037 -0.621 0.000 0.642 282 A CB -0.114 18.766 19.000 -0.201 0.000 0.816 282 A HN 0.471 nan 8.150 nan 0.000 0.453 283 D N -1.739 118.522 120.400 -0.232 0.000 2.328 283 D HA 0.024 4.663 4.640 -0.002 0.000 0.226 283 D C 0.560 176.796 176.300 -0.106 0.000 1.066 283 D CA 0.344 54.270 54.000 -0.123 0.000 0.861 283 D CB -0.195 40.547 40.800 -0.097 0.000 0.912 283 D HN 0.393 nan 8.370 nan 0.000 0.521 284 N N -0.406 118.205 118.700 -0.149 0.000 2.466 284 N HA 0.071 4.810 4.740 -0.002 0.000 0.272 284 N C -1.394 174.061 175.510 -0.092 0.000 1.455 284 N CA -0.193 52.798 53.050 -0.098 0.000 0.875 284 N CB 0.730 39.158 38.487 -0.097 0.000 1.372 284 N HN -0.228 nan 8.380 nan 0.000 0.492 285 V N 1.679 121.538 119.914 -0.092 0.000 2.479 285 V HA 0.192 4.311 4.120 -0.002 0.000 0.281 285 V C 0.063 176.097 176.094 -0.100 0.000 1.031 285 V CA 0.051 62.288 62.300 -0.105 0.000 1.038 285 V CB 1.076 32.843 31.823 -0.093 0.000 0.981 285 V HN 0.227 nan 8.190 nan 0.000 0.478 286 Q N 4.028 123.751 119.800 -0.129 0.000 2.425 286 Q HA 0.355 4.694 4.340 -0.002 0.000 0.254 286 Q C -0.633 175.305 176.000 -0.103 0.000 1.032 286 Q CA -0.480 55.295 55.803 -0.046 0.000 0.798 286 Q CB 1.306 30.041 28.738 -0.005 0.000 1.210 286 Q HN 0.788 nan 8.270 nan 0.000 0.491 287 H N 0.557 119.652 119.070 0.042 0.000 2.629 287 H HA 0.235 4.790 4.556 -0.002 0.000 0.357 287 H C 1.046 176.411 175.328 0.062 0.000 1.121 287 H CA 0.068 56.145 56.048 0.049 0.000 1.406 287 H CB 1.376 31.154 29.762 0.025 0.000 1.456 287 H HN 0.394 nan 8.280 nan 0.000 0.579 288 R N 1.028 121.645 120.500 0.194 0.000 2.121 288 R HA 0.053 4.392 4.340 -0.002 0.000 0.206 288 R C -0.310 176.134 176.300 0.239 0.000 1.094 288 R CA 0.376 56.578 56.100 0.170 0.000 1.055 288 R CB 0.438 30.820 30.300 0.136 0.000 0.964 288 R HN 0.492 nan 8.270 nan 0.000 0.473 289 Y N 2.138 122.499 120.300 0.101 0.000 2.363 289 Y HA 0.337 4.886 4.550 -0.002 0.000 0.325 289 Y C -1.100 174.859 175.900 0.098 0.000 0.984 289 Y CA -1.483 56.665 58.100 0.080 0.000 1.248 289 Y CB 0.907 39.403 38.460 0.060 0.000 1.116 289 Y HN -0.272 nan 8.280 nan 0.000 0.470 290 K N 8.682 128.948 120.400 -0.224 0.000 2.347 290 K HA 0.424 4.743 4.320 -0.002 0.000 0.262 290 K C -2.572 173.691 176.600 -0.562 0.000 1.052 290 K CA -1.890 54.174 56.287 -0.372 0.000 0.946 290 K CB 0.665 32.936 32.500 -0.381 0.000 1.220 290 K HN 0.460 nan 8.250 nan 0.000 0.450 291 P HA 0.069 nan 4.420 nan 0.000 0.274 291 P C -1.099 176.050 177.300 -0.252 0.000 1.237 291 P CA -0.378 62.417 63.100 -0.509 0.000 0.793 291 P CB 0.769 32.211 31.700 -0.431 0.000 0.977 292 Q N 0.552 120.259 119.800 -0.155 0.000 2.368 292 Q HA 0.552 4.891 4.340 -0.002 0.000 0.237 292 Q C 0.163 176.100 176.000 -0.106 0.000 0.987 292 Q CA -0.606 55.126 55.803 -0.118 0.000 0.896 292 Q CB -0.143 28.545 28.738 -0.084 0.000 1.241 292 Q HN 0.568 nan 8.270 nan 0.000 0.485 293 A N 0.819 123.573 122.820 -0.110 0.000 2.287 293 A HA 0.266 4.585 4.320 -0.002 0.000 0.273 293 A C -0.170 177.353 177.584 -0.102 0.000 1.091 293 A CA -0.581 51.386 52.037 -0.116 0.000 0.817 293 A CB 0.221 19.123 19.000 -0.163 0.000 1.069 293 A HN 0.764 nan 8.150 nan 0.000 0.492 294 Q N 0.861 120.603 119.800 -0.098 0.000 2.310 294 Q HA 0.119 4.458 4.340 -0.002 0.000 0.315 294 Q C -2.042 173.899 176.000 -0.098 0.000 1.081 294 Q CA -0.698 55.055 55.803 -0.083 0.000 0.981 294 Q CB 0.222 28.913 28.738 -0.078 0.000 1.184 294 Q HN 0.478 nan 8.270 nan 0.000 0.389 295 P HA 0.086 nan 4.420 nan 0.000 0.271 295 P C -1.188 176.078 177.300 -0.056 0.000 1.233 295 P CA 0.508 63.572 63.100 -0.060 0.000 0.764 295 P CB 0.345 32.024 31.700 -0.034 0.000 0.825 296 L N 3.272 124.452 121.223 -0.071 0.000 2.381 296 L HA 0.599 4.938 4.340 -0.002 0.000 0.268 296 L C 0.495 177.427 176.870 0.104 0.000 0.997 296 L CA -1.025 53.801 54.840 -0.024 0.000 0.818 296 L CB 2.906 44.832 42.059 -0.221 0.000 1.310 296 L HN 0.325 nan 8.230 nan 0.000 0.416 297 R N 2.491 123.104 120.500 0.189 0.000 2.437 297 R HA 0.506 4.845 4.340 -0.002 0.000 0.310 297 R C -1.164 175.263 176.300 0.213 0.000 0.955 297 R CA -0.800 55.409 56.100 0.182 0.000 0.851 297 R CB 1.543 31.889 30.300 0.076 0.000 1.161 297 R HN 0.487 nan 8.270 nan 0.000 0.446 298 L N 6.463 127.774 121.223 0.147 0.000 2.499 298 L HA 0.118 4.457 4.340 -0.002 0.000 0.273 298 L C 0.489 177.252 176.870 -0.179 0.000 1.195 298 L CA 0.659 55.356 54.840 -0.239 0.000 0.882 298 L CB 0.652 42.583 42.059 -0.214 0.000 1.133 298 L HN 0.911 nan 8.230 nan 0.000 0.483 299 I N 1.833 122.257 120.570 -0.242 0.000 4.033 299 I HA 0.340 4.509 4.170 -0.002 0.000 0.296 299 I C 0.192 176.210 176.117 -0.165 0.000 1.210 299 I CA 0.019 61.226 61.300 -0.155 0.000 1.341 299 I CB 0.228 38.165 38.000 -0.106 0.000 1.369 299 I HN 0.318 nan 8.210 nan 0.000 0.453 300 I N 2.757 123.208 120.570 -0.198 0.000 2.428 300 I HA 0.355 4.524 4.170 -0.002 0.000 0.279 300 I C -1.985 173.995 176.117 -0.229 0.000 1.040 300 I CA -1.694 59.495 61.300 -0.186 0.000 1.171 300 I CB 1.346 39.253 38.000 -0.156 0.000 1.312 300 I HN -0.167 nan 8.210 nan 0.000 0.470 301 P HA -0.220 nan 4.420 nan 0.000 0.215 301 P C 1.557 178.682 177.300 -0.292 0.000 1.157 301 P CA 1.535 64.500 63.100 -0.225 0.000 0.874 301 P CB 0.024 31.648 31.700 -0.127 0.000 0.790 302 R N 0.054 120.437 120.500 -0.195 0.000 2.139 302 R HA -0.101 4.238 4.340 -0.002 0.000 0.243 302 R C 1.798 177.928 176.300 -0.284 0.000 1.145 302 R CA 1.600 57.603 56.100 -0.162 0.000 0.976 302 R CB -1.548 28.753 30.300 0.001 0.000 0.866 302 R HN 0.211 nan 8.270 nan 0.000 0.449 303 L N 0.406 121.482 121.223 -0.245 0.000 2.592 303 L HA 0.124 4.463 4.340 -0.002 0.000 0.227 303 L C 0.032 176.826 176.870 -0.127 0.000 1.127 303 L CA -0.046 54.700 54.840 -0.156 0.000 0.884 303 L CB -0.524 41.497 42.059 -0.065 0.000 1.065 303 L HN 0.414 nan 8.230 nan 0.000 0.457 304 H N -1.046 117.989 119.070 -0.059 0.000 2.820 304 H HA -0.176 4.379 4.556 -0.002 0.000 0.295 304 H C 0.335 175.571 175.328 -0.155 0.000 1.187 304 H CA 0.372 56.376 56.048 -0.074 0.000 1.144 304 H CB -1.760 28.071 29.762 0.115 0.000 1.354 304 H HN 0.286 nan 8.280 nan 0.000 0.395 305 L N 1.338 122.435 121.223 -0.210 0.000 2.281 305 L HA 0.254 4.593 4.340 -0.002 0.000 0.285 305 L C 0.007 176.668 176.870 -0.348 0.000 1.074 305 L CA -0.170 54.579 54.840 -0.152 0.000 0.817 305 L CB 0.288 42.275 42.059 -0.119 0.000 1.168 305 L HN 0.050 nan 8.230 nan 0.000 0.434 306 Y N 2.674 122.975 120.300 0.003 0.000 2.528 306 Y HA 0.481 5.030 4.550 -0.002 0.000 0.335 306 Y C 0.166 176.053 175.900 -0.022 0.000 1.093 306 Y CA -0.841 57.252 58.100 -0.011 0.000 1.134 306 Y CB 1.898 40.351 38.460 -0.012 0.000 1.253 306 Y HN 0.223 nan 8.280 nan 0.000 0.478 307 V N 0.823 120.815 119.914 0.130 0.000 2.472 307 V HA 0.732 4.851 4.120 -0.002 0.000 0.290 307 V C 0.064 176.197 176.094 0.065 0.000 1.037 307 V CA -1.377 60.963 62.300 0.066 0.000 0.908 307 V CB 0.941 32.780 31.823 0.027 0.000 0.985 307 V HN 0.874 nan 8.190 nan 0.000 0.454 308 A N 3.023 125.861 122.820 0.030 0.000 2.404 308 A HA 0.421 4.740 4.320 -0.002 0.000 0.273 308 A C 0.121 177.707 177.584 0.004 0.000 1.144 308 A CA -0.320 51.721 52.037 0.007 0.000 0.806 308 A CB -0.252 18.743 19.000 -0.009 0.000 1.080 308 A HN 0.876 nan 8.150 nan 0.000 0.509 309 D N 0.000 120.401 120.400 0.002 0.000 6.856 309 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 309 D CA 0.000 54.001 54.000 0.002 0.000 0.868 309 D CB 0.000 40.802 40.800 0.004 0.000 0.688 309 D HN 0.000 nan 8.370 nan 0.000 0.683