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 2atf_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELLKPRTLAD LIRILHELFA GDEVNVEEVQ AVLEAYESNP AEWALYAKFD DATA SEQUENCE QYRYTRNLVD QGNGKFNLXI LCWGEGHGSS IHDHTDSHCF LKLLQGNLKE DATA SEQUENCE TLFDWPDKKS NEXIKKSERT LRENQCAYIN DSIGLHRVEN VSHTEPAVSL DATA SEQUENCE HLYSPPFDTC HAFDQRTGHK NKVTXTFHSK FGIRTP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.593 176.600 -0.012 0.000 1.382 5 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 6 L N 3.666 124.879 121.223 -0.016 0.000 2.261 6 L HA 0.439 4.782 4.340 0.006 0.000 0.289 6 L C -0.338 176.529 176.870 -0.006 0.000 1.059 6 L CA -0.338 54.492 54.840 -0.017 0.000 0.816 6 L CB -0.011 42.031 42.059 -0.028 0.000 1.191 6 L HN 0.267 nan 8.230 nan 0.000 0.431 7 L N 3.047 124.271 121.223 0.002 0.000 2.387 7 L HA 0.430 4.774 4.340 0.006 0.000 0.266 7 L C 0.425 177.307 176.870 0.021 0.000 1.059 7 L CA -0.810 54.037 54.840 0.011 0.000 0.801 7 L CB 1.272 43.340 42.059 0.014 0.000 1.223 7 L HN 0.505 nan 8.230 nan 0.000 0.456 8 K N 2.094 122.511 120.400 0.029 0.000 2.383 8 K HA 0.201 4.524 4.320 0.006 0.000 0.286 8 K C -2.317 174.322 176.600 0.067 0.000 1.051 8 K CA -1.381 54.934 56.287 0.047 0.000 0.974 8 K CB 0.674 33.201 32.500 0.045 0.000 0.968 8 K HN 0.169 nan 8.250 nan 0.000 0.475 9 P HA 0.077 nan 4.420 nan 0.000 0.271 9 P C -0.474 176.924 177.300 0.163 0.000 1.220 9 P CA -0.041 63.124 63.100 0.108 0.000 0.768 9 P CB 0.844 32.607 31.700 0.104 0.000 0.848 10 R N 0.931 121.504 120.500 0.123 0.000 2.161 10 R HA 0.083 4.426 4.340 0.006 0.000 0.213 10 R C 0.958 177.373 176.300 0.192 0.000 1.055 10 R CA 1.021 57.199 56.100 0.130 0.000 0.996 10 R CB -0.128 30.221 30.300 0.081 0.000 0.901 10 R HN 0.616 nan 8.270 nan 0.000 0.456 11 T N -3.860 110.808 114.554 0.190 0.000 2.762 11 T HA 0.179 4.532 4.350 0.006 0.000 0.301 11 T C 0.423 175.104 174.700 -0.031 0.000 1.299 11 T CA -0.924 61.303 62.100 0.212 0.000 1.005 11 T CB 1.061 70.000 68.868 0.118 0.000 1.377 11 T HN -0.074 nan 8.240 nan 0.000 0.504 12 L N 1.483 122.634 121.223 -0.120 0.000 2.046 12 L HA 0.203 4.546 4.340 0.006 0.000 0.208 12 L C 2.773 179.549 176.870 -0.156 0.000 1.077 12 L CA 2.690 57.301 54.840 -0.381 0.000 0.747 12 L CB -1.355 40.660 42.059 -0.074 0.000 0.896 12 L HN 0.940 nan 8.230 nan 0.000 0.432 13 A N -0.927 121.877 122.820 -0.027 0.000 1.933 13 A HA -0.206 4.117 4.320 0.006 0.000 0.218 13 A C 2.012 179.587 177.584 -0.014 0.000 1.175 13 A CA 1.818 53.856 52.037 0.002 0.000 0.628 13 A CB -0.765 18.252 19.000 0.029 0.000 0.814 13 A HN 0.535 nan 8.150 nan 0.000 0.444 14 D N -0.361 120.029 120.400 -0.015 0.000 2.097 14 D HA -0.134 4.510 4.640 0.006 0.000 0.195 14 D C 1.896 178.184 176.300 -0.021 0.000 0.989 14 D CA 1.379 55.377 54.000 -0.003 0.000 0.827 14 D CB -0.496 40.317 40.800 0.022 0.000 0.966 14 D HN 0.333 nan 8.370 nan 0.000 0.456 15 L N 1.205 122.376 121.223 -0.087 0.000 2.013 15 L HA -0.179 4.165 4.340 0.006 0.000 0.212 15 L C 2.194 179.039 176.870 -0.042 0.000 1.073 15 L CA 1.494 56.270 54.840 -0.107 0.000 0.753 15 L CB -0.656 41.229 42.059 -0.290 0.000 0.890 15 L HN 0.014 nan 8.230 nan 0.000 0.432 16 I N -0.825 119.734 120.570 -0.018 0.000 2.226 16 I HA -0.309 3.865 4.170 0.006 0.000 0.245 16 I C 2.751 178.993 176.117 0.207 0.000 1.100 16 I CA 1.468 62.837 61.300 0.116 0.000 1.374 16 I CB -0.441 37.623 38.000 0.107 0.000 1.057 16 I HN 0.351 nan 8.210 nan 0.000 0.413 17 R N 1.473 122.022 120.500 0.083 0.000 2.083 17 R HA -0.207 4.137 4.340 0.006 0.000 0.237 17 R C 2.332 178.704 176.300 0.120 0.000 1.137 17 R CA 1.895 58.035 56.100 0.066 0.000 0.951 17 R CB -0.340 29.971 30.300 0.019 0.000 0.851 17 R HN 0.301 nan 8.270 nan 0.000 0.434 18 I N 0.978 121.596 120.570 0.079 0.000 2.226 18 I HA -0.311 3.863 4.170 0.006 0.000 0.245 18 I C 2.302 178.477 176.117 0.096 0.000 1.100 18 I CA 1.141 62.478 61.300 0.063 0.000 1.374 18 I CB -0.216 37.796 38.000 0.020 0.000 1.057 18 I HN 0.230 nan 8.210 nan 0.000 0.413 19 L N -0.307 120.979 121.223 0.105 0.000 2.042 19 L HA -0.270 4.073 4.340 0.006 0.000 0.210 19 L C 2.663 179.738 176.870 0.342 0.000 1.076 19 L CA 1.434 56.342 54.840 0.114 0.000 0.749 19 L CB -0.984 40.996 42.059 -0.132 0.000 0.893 19 L HN 0.368 nan 8.230 nan 0.000 0.432 20 H N -0.073 119.174 119.070 0.295 0.000 2.421 20 H HA -0.146 4.414 4.556 0.005 0.000 0.298 20 H C 2.116 177.577 175.328 0.222 0.000 1.087 20 H CA 1.482 57.719 56.048 0.315 0.000 1.330 20 H CB 0.235 30.104 29.762 0.177 0.000 1.388 20 H HN 0.517 nan 8.280 nan 0.000 0.526 21 E N 0.611 120.960 120.200 0.250 0.000 2.047 21 E HA -0.107 4.246 4.350 0.006 0.000 0.191 21 E C 2.389 179.040 176.600 0.086 0.000 0.987 21 E CA 0.472 56.953 56.400 0.136 0.000 0.799 21 E CB 0.014 29.762 29.700 0.080 0.000 0.752 21 E HN 0.357 nan 8.360 nan 0.000 0.449 22 L N -0.205 121.052 121.223 0.058 0.000 2.191 22 L HA -0.125 4.218 4.340 0.006 0.000 0.212 22 L C 1.447 178.165 176.870 -0.253 0.000 1.103 22 L CA 0.889 55.657 54.840 -0.119 0.000 0.769 22 L CB -0.082 41.853 42.059 -0.206 0.000 0.908 22 L HN 0.100 nan 8.230 nan 0.000 0.438 23 F N -1.071 118.903 119.950 0.040 0.000 2.639 23 F HA 0.235 4.766 4.527 0.006 0.000 0.300 23 F C 1.964 177.821 175.800 0.095 0.000 1.109 23 F CA 0.084 58.141 58.000 0.095 0.000 1.335 23 F CB -0.226 38.915 39.000 0.236 0.000 1.014 23 F HN -0.079 nan 8.300 nan 0.000 0.537 24 A N 0.236 123.156 122.820 0.167 0.000 2.015 24 A HA 0.167 4.491 4.320 0.006 0.000 0.219 24 A C 1.843 179.485 177.584 0.097 0.000 1.163 24 A CA 1.341 53.456 52.037 0.130 0.000 0.646 24 A CB -0.908 18.149 19.000 0.094 0.000 0.806 24 A HN 0.366 nan 8.150 nan 0.000 0.448 25 G N -1.790 107.051 108.800 0.069 0.000 2.583 25 G HA2 0.406 4.369 3.960 0.006 0.000 0.280 25 G HA3 0.406 4.369 3.960 0.006 0.000 0.280 25 G C -0.238 174.710 174.900 0.081 0.000 1.376 25 G CA 0.123 45.255 45.100 0.054 0.000 1.043 25 G HN 0.062 nan 8.290 nan 0.000 0.538 26 D N -0.640 119.801 120.400 0.068 0.000 2.360 26 D HA 0.158 4.801 4.640 0.006 0.000 0.210 26 D C 0.663 177.024 176.300 0.102 0.000 1.047 26 D CA 0.487 54.544 54.000 0.095 0.000 0.854 26 D CB 0.742 41.589 40.800 0.078 0.000 0.936 26 D HN 0.238 nan 8.370 nan 0.000 0.514 27 E N -0.121 120.113 120.200 0.058 0.000 2.396 27 E HA 0.537 4.890 4.350 0.006 0.000 0.251 27 E C -0.534 176.038 176.600 -0.046 0.000 0.949 27 E CA -0.941 55.490 56.400 0.051 0.000 0.834 27 E CB 2.640 32.360 29.700 0.034 0.000 1.309 27 E HN -0.303 nan 8.360 nan 0.000 0.405 28 V N 1.905 121.768 119.914 -0.085 0.000 2.569 28 V HA 0.205 4.328 4.120 0.006 0.000 0.301 28 V C -0.367 175.581 176.094 -0.242 0.000 1.044 28 V CA -1.015 61.110 62.300 -0.291 0.000 0.874 28 V CB 1.803 33.455 31.823 -0.285 0.000 1.002 28 V HN 0.483 nan 8.190 nan 0.000 0.424 29 N N 3.739 122.271 118.700 -0.281 0.000 2.482 29 N HA 0.171 4.915 4.740 0.006 0.000 0.242 29 N C 0.857 176.250 175.510 -0.195 0.000 1.100 29 N CA 0.091 53.023 53.050 -0.196 0.000 0.946 29 N CB 1.769 40.155 38.487 -0.168 0.000 1.227 29 N HN 0.442 nan 8.380 nan 0.000 0.508 30 V N 3.412 123.225 119.914 -0.167 0.000 2.343 30 V HA -0.194 3.930 4.120 0.006 0.000 0.247 30 V C 2.022 178.075 176.094 -0.068 0.000 1.051 30 V CA 1.546 63.775 62.300 -0.119 0.000 1.036 30 V CB -0.198 31.373 31.823 -0.420 0.000 0.654 30 V HN 0.624 nan 8.190 nan 0.000 0.451 31 E N -0.005 120.127 120.200 -0.114 0.000 2.110 31 E HA -0.223 4.130 4.350 0.006 0.000 0.193 31 E C 2.133 178.692 176.600 -0.069 0.000 0.988 31 E CA 1.216 57.569 56.400 -0.080 0.000 0.804 31 E CB -0.217 29.438 29.700 -0.075 0.000 0.745 31 E HN 0.711 nan 8.360 nan 0.000 0.458 32 E N 0.599 120.738 120.200 -0.102 0.000 2.072 32 E HA -0.095 4.259 4.350 0.006 0.000 0.191 32 E C 2.288 178.799 176.600 -0.149 0.000 0.985 32 E CA 0.856 57.189 56.400 -0.113 0.000 0.801 32 E CB 0.070 29.692 29.700 -0.130 0.000 0.750 32 E HN 0.020 nan 8.360 nan 0.000 0.452 33 V N 1.362 121.142 119.914 -0.224 0.000 2.358 33 V HA -0.278 3.846 4.120 0.006 0.000 0.246 33 V C 2.490 178.389 176.094 -0.325 0.000 1.047 33 V CA 1.898 63.965 62.300 -0.389 0.000 1.035 33 V CB -0.479 30.907 31.823 -0.729 0.000 0.658 33 V HN 0.273 nan 8.190 nan 0.000 0.452 34 Q N -0.141 119.603 119.800 -0.094 0.000 2.084 34 Q HA -0.216 4.127 4.340 0.006 0.000 0.202 34 Q C 2.248 178.253 176.000 0.008 0.000 0.978 34 Q CA 1.956 57.803 55.803 0.074 0.000 0.844 34 Q CB -0.260 28.587 28.738 0.181 0.000 0.898 34 Q HN 0.645 nan 8.270 nan 0.000 0.426 35 A N -0.148 122.659 122.820 -0.022 0.000 1.930 35 A HA -0.126 4.197 4.320 0.006 0.000 0.217 35 A C 2.153 179.727 177.584 -0.016 0.000 1.175 35 A CA 1.388 53.416 52.037 -0.015 0.000 0.627 35 A CB -0.802 18.183 19.000 -0.025 0.000 0.815 35 A HN 0.350 nan 8.150 nan 0.000 0.443 36 V N -0.123 119.764 119.914 -0.046 0.000 2.427 36 V HA -0.172 3.951 4.120 0.006 0.000 0.248 36 V C 2.451 178.543 176.094 -0.003 0.000 1.051 36 V CA 1.882 64.163 62.300 -0.030 0.000 1.048 36 V CB -0.388 31.397 31.823 -0.063 0.000 0.666 36 V HN 0.594 nan 8.190 nan 0.000 0.456 37 L N -0.280 120.920 121.223 -0.038 0.000 2.017 37 L HA -0.204 4.139 4.340 0.006 0.000 0.208 37 L C 2.539 179.451 176.870 0.071 0.000 1.073 37 L CA 2.255 57.097 54.840 0.004 0.000 0.745 37 L CB -0.542 41.489 42.059 -0.047 0.000 0.894 37 L HN 0.404 nan 8.230 nan 0.000 0.432 38 E N 0.088 120.315 120.200 0.046 0.000 2.153 38 E HA -0.218 4.135 4.350 0.006 0.000 0.194 38 E C 2.148 178.776 176.600 0.046 0.000 0.988 38 E CA 1.075 57.502 56.400 0.044 0.000 0.811 38 E CB 0.016 29.735 29.700 0.031 0.000 0.746 38 E HN 0.456 nan 8.360 nan 0.000 0.466 39 A N 0.216 123.069 122.820 0.055 0.000 2.066 39 A HA -0.125 4.198 4.320 0.006 0.000 0.218 39 A C 0.740 178.383 177.584 0.099 0.000 1.157 39 A CA 0.363 52.435 52.037 0.057 0.000 0.670 39 A CB -0.484 18.544 19.000 0.048 0.000 0.804 39 A HN 0.475 nan 8.150 nan 0.000 0.453 40 Y N 2.550 122.859 120.300 0.016 0.000 2.569 40 Y HA 0.261 4.814 4.550 0.005 0.000 0.332 40 Y C -0.405 175.529 175.900 0.056 0.000 1.120 40 Y CA -1.126 56.996 58.100 0.038 0.000 1.416 40 Y CB 0.347 38.830 38.460 0.038 0.000 1.210 40 Y HN 0.208 nan 8.280 nan 0.000 0.528 41 E N 4.808 124.731 120.200 -0.462 0.000 2.105 41 E HA 0.049 4.403 4.350 0.006 0.000 0.285 41 E C -0.089 176.043 176.600 -0.779 0.000 1.055 41 E CA -0.280 55.861 56.400 -0.432 0.000 0.843 41 E CB 1.187 30.780 29.700 -0.179 0.000 1.067 41 E HN 0.660 nan 8.360 nan 0.000 0.398 42 S N 3.698 119.063 115.700 -0.559 0.000 2.626 42 S HA -0.106 4.368 4.470 0.006 0.000 0.303 42 S C 0.202 174.817 174.600 0.024 0.000 1.256 42 S CA -0.119 57.952 58.200 -0.216 0.000 1.069 42 S CB -0.099 63.186 63.200 0.142 0.000 0.807 42 S HN 0.405 nan 8.310 nan 0.000 0.500 43 N N 5.803 124.621 118.700 0.196 0.000 2.569 43 N HA 0.425 5.168 4.740 0.006 0.000 0.254 43 N C -2.154 173.227 175.510 -0.215 0.000 1.004 43 N CA -2.306 50.781 53.050 0.062 0.000 0.904 43 N CB 1.703 40.244 38.487 0.091 0.000 1.165 43 N HN 0.224 nan 8.380 nan 0.000 0.513 44 P HA -0.119 nan 4.420 nan 0.000 0.217 44 P C 0.873 177.632 177.300 -0.902 0.000 1.148 44 P CA 1.176 63.537 63.100 -1.232 0.000 0.828 44 P CB 0.283 31.564 31.700 -0.698 0.000 0.783 45 A N -0.102 122.474 122.820 -0.408 0.000 2.019 45 A HA -0.220 4.103 4.320 0.006 0.000 0.219 45 A C 2.056 179.538 177.584 -0.172 0.000 1.164 45 A CA 1.527 53.421 52.037 -0.240 0.000 0.644 45 A CB -1.023 17.904 19.000 -0.121 0.000 0.805 45 A HN 0.231 nan 8.150 nan 0.000 0.449 46 E N -0.931 119.193 120.200 -0.127 0.000 2.285 46 E HA -0.100 4.253 4.350 0.006 0.000 0.194 46 E C 1.497 178.233 176.600 0.226 0.000 0.997 46 E CA 1.024 57.470 56.400 0.076 0.000 0.845 46 E CB -0.129 29.705 29.700 0.223 0.000 0.782 46 E HN 1.057 nan 8.360 nan 0.000 0.491 47 W N -1.537 119.897 121.300 0.224 0.000 2.870 47 W HA 0.572 5.235 4.660 0.005 0.000 0.358 47 W C 1.323 177.974 176.519 0.219 0.000 1.043 47 W CA 0.204 57.743 57.345 0.324 0.000 1.692 47 W CB -0.125 29.539 29.460 0.340 0.000 1.100 47 W HN -0.084 nan 8.180 nan 0.000 0.557 48 A N 2.487 125.319 122.820 0.021 0.000 1.948 48 A HA -0.272 4.052 4.320 0.006 0.000 0.220 48 A C 2.047 179.675 177.584 0.073 0.000 1.177 48 A CA 2.184 54.240 52.037 0.032 0.000 0.636 48 A CB -0.857 18.076 19.000 -0.111 0.000 0.815 48 A HN 0.281 nan 8.150 nan 0.000 0.449 49 L N -1.541 119.621 121.223 -0.102 0.000 2.129 49 L HA -0.193 4.151 4.340 0.006 0.000 0.212 49 L C 1.952 178.665 176.870 -0.262 0.000 1.087 49 L CA 1.991 56.658 54.840 -0.289 0.000 0.757 49 L CB -0.615 41.099 42.059 -0.576 0.000 0.896 49 L HN 0.511 nan 8.230 nan 0.000 0.434 50 Y N -1.024 119.391 120.300 0.193 0.000 2.478 50 Y HA 0.434 4.987 4.550 0.005 0.000 0.261 50 Y C 1.635 177.624 175.900 0.149 0.000 1.127 50 Y CA 0.034 58.223 58.100 0.149 0.000 1.288 50 Y CB -0.599 37.944 38.460 0.139 0.000 1.084 50 Y HN 0.167 nan 8.280 nan 0.000 0.530 51 A N 1.399 124.434 122.820 0.359 0.000 3.091 51 A HA 0.232 4.556 4.320 0.006 0.000 0.264 51 A C 0.049 177.790 177.584 0.261 0.000 1.673 51 A CA -0.410 51.821 52.037 0.324 0.000 1.362 51 A CB -0.905 18.482 19.000 0.644 0.000 1.137 51 A HN 0.200 nan 8.150 nan 0.000 0.617 52 K N 1.310 121.780 120.400 0.117 0.000 2.292 52 K HA 0.466 4.789 4.320 0.006 0.000 0.270 52 K C -1.236 175.365 176.600 0.001 0.000 1.062 52 K CA -0.043 56.352 56.287 0.181 0.000 0.916 52 K CB 0.974 33.633 32.500 0.264 0.000 1.166 52 K HN 0.505 nan 8.250 nan 0.000 0.458 53 F N 1.043 121.011 119.950 0.030 0.000 2.378 53 F HA 0.184 4.715 4.527 0.007 0.000 0.325 53 F C 0.673 176.418 175.800 -0.091 0.000 1.097 53 F CA -0.374 57.599 58.000 -0.044 0.000 1.079 53 F CB 1.221 40.229 39.000 0.012 0.000 1.240 53 F HN 0.468 nan 8.300 nan 0.000 0.519 54 D N 0.320 120.748 120.400 0.046 0.000 2.350 54 D HA 0.160 4.804 4.640 0.006 0.000 0.245 54 D C 0.456 176.788 176.300 0.053 0.000 1.036 54 D CA -0.416 53.588 54.000 0.005 0.000 0.848 54 D CB 1.718 42.455 40.800 -0.105 0.000 1.307 54 D HN 0.569 nan 8.370 nan 0.000 0.469 55 Q N 2.037 121.723 119.800 -0.189 0.000 2.170 55 Q HA -0.193 4.151 4.340 0.006 0.000 0.203 55 Q C 0.373 176.176 176.000 -0.329 0.000 0.976 55 Q CA 1.630 57.184 55.803 -0.415 0.000 0.858 55 Q CB 0.103 28.280 28.738 -0.935 0.000 0.907 55 Q HN 0.681 nan 8.270 nan 0.000 0.433 56 Y N -0.719 119.657 120.300 0.126 0.000 2.524 56 Y HA 0.213 4.766 4.550 0.004 0.000 0.270 56 Y C 0.568 176.235 175.900 -0.389 0.000 1.094 56 Y CA 0.115 58.213 58.100 -0.003 0.000 1.276 56 Y CB 0.534 38.976 38.460 -0.030 0.000 1.130 56 Y HN 0.069 nan 8.280 nan 0.000 0.536 57 R N -1.295 118.920 120.500 -0.474 0.000 2.781 57 R HA 0.394 4.737 4.340 0.006 0.000 0.268 57 R C -1.320 174.642 176.300 -0.564 0.000 1.047 57 R CA -1.153 54.467 56.100 -0.801 0.000 0.925 57 R CB 0.491 30.532 30.300 -0.433 0.000 1.246 57 R HN -0.005 nan 8.270 nan 0.000 0.456 58 Y N -0.462 119.594 120.300 -0.406 0.000 2.314 58 Y HA 0.536 5.089 4.550 0.005 0.000 0.334 58 Y C -0.159 175.450 175.900 -0.485 0.000 1.266 58 Y CA -0.372 57.484 58.100 -0.405 0.000 1.391 58 Y CB 0.844 38.793 38.460 -0.851 0.000 1.306 58 Y HN 0.751 nan 8.280 nan 0.000 0.558 59 T N 0.841 115.125 114.554 -0.449 0.000 2.885 59 T HA 0.661 5.014 4.350 0.006 0.000 0.285 59 T C -0.766 173.751 174.700 -0.305 0.000 1.019 59 T CA -1.284 60.528 62.100 -0.480 0.000 1.010 59 T CB 1.550 70.005 68.868 -0.689 0.000 1.022 59 T HN 0.797 nan 8.240 nan 0.000 0.466 60 R N 2.264 122.665 120.500 -0.165 0.000 2.387 60 R HA 0.492 4.835 4.340 0.006 0.000 0.314 60 R C -0.656 175.731 176.300 0.144 0.000 0.958 60 R CA -0.810 55.273 56.100 -0.028 0.000 0.846 60 R CB 1.010 31.291 30.300 -0.031 0.000 1.147 60 R HN 0.611 nan 8.270 nan 0.000 0.447 61 N N 3.670 122.415 118.700 0.075 0.000 2.531 61 N HA 0.123 4.866 4.740 0.006 0.000 0.268 61 N C -1.116 174.309 175.510 -0.142 0.000 1.023 61 N CA -0.682 52.385 53.050 0.029 0.000 0.896 61 N CB 2.102 40.633 38.487 0.073 0.000 1.233 61 N HN 0.240 nan 8.380 nan 0.000 0.512 62 L N 2.791 123.743 121.223 -0.451 0.000 2.410 62 L HA 0.140 4.483 4.340 0.006 0.000 0.273 62 L C 0.699 177.225 176.870 -0.573 0.000 1.152 62 L CA 0.455 54.843 54.840 -0.753 0.000 0.855 62 L CB 1.017 42.165 42.059 -1.518 0.000 1.129 62 L HN 0.304 nan 8.230 nan 0.000 0.463 63 V N 2.669 122.314 119.914 -0.449 0.000 2.908 63 V HA 0.280 4.403 4.120 0.006 0.000 0.240 63 V C -0.046 176.016 176.094 -0.054 0.000 1.117 63 V CA 0.655 62.691 62.300 -0.440 0.000 1.133 63 V CB 0.135 31.593 31.823 -0.608 0.000 0.857 63 V HN 0.911 nan 8.190 nan 0.000 0.478 64 D N -1.784 118.605 120.400 -0.018 0.000 2.947 64 D HA 0.323 4.966 4.640 0.006 0.000 0.224 64 D C 0.048 176.358 176.300 0.017 0.000 1.230 64 D CA -0.340 53.742 54.000 0.136 0.000 0.871 64 D CB 1.874 42.777 40.800 0.171 0.000 1.671 64 D HN -0.029 nan 8.370 nan 0.000 0.507 65 Q N 1.878 121.693 119.800 0.024 0.000 2.360 65 Q HA 0.227 4.570 4.340 0.006 0.000 0.202 65 Q C 0.942 176.678 176.000 -0.439 0.000 0.915 65 Q CA 0.323 56.047 55.803 -0.133 0.000 0.943 65 Q CB 0.798 29.543 28.738 0.011 0.000 1.064 65 Q HN 0.799 nan 8.270 nan 0.000 0.511 66 G N 2.067 110.402 108.800 -0.774 0.000 2.198 66 G HA2 -0.351 3.612 3.960 0.006 0.000 0.260 66 G HA3 -0.351 3.612 3.960 0.006 0.000 0.260 66 G C 0.090 174.474 174.900 -0.859 0.000 1.025 66 G CA 0.397 44.439 45.100 -1.764 0.000 0.769 66 G HN 0.554 nan 8.290 nan 0.000 0.507 67 N N -1.979 116.536 118.700 -0.309 0.000 2.708 67 N HA -0.078 4.666 4.740 0.006 0.000 0.249 67 N C 1.854 177.290 175.510 -0.123 0.000 1.097 67 N CA 2.719 55.707 53.050 -0.104 0.000 0.710 67 N CB -1.064 37.430 38.487 0.012 0.000 1.032 67 N HN 2.169 nan 8.380 nan 0.000 0.551 68 G N -1.641 107.059 108.800 -0.168 0.000 2.179 68 G HA2 -0.384 3.579 3.960 0.006 0.000 0.260 68 G HA3 -0.384 3.579 3.960 0.006 0.000 0.260 68 G C 1.057 175.921 174.900 -0.059 0.000 0.977 68 G CA 0.778 45.826 45.100 -0.087 0.000 0.641 68 G HN 0.380 nan 8.290 nan 0.000 0.533 69 K N -0.637 119.688 120.400 -0.126 0.000 2.323 69 K HA 0.346 4.670 4.320 0.006 0.000 0.197 69 K C 0.660 177.320 176.600 0.100 0.000 1.043 69 K CA 1.188 57.506 56.287 0.051 0.000 0.997 69 K CB 0.156 32.757 32.500 0.168 0.000 0.807 69 K HN 0.938 nan 8.250 nan 0.000 0.497 70 F N -1.692 118.172 119.950 -0.145 0.000 2.719 70 F HA 0.492 5.022 4.527 0.005 0.000 0.309 70 F C -1.389 174.336 175.800 -0.124 0.000 1.138 70 F CA -1.580 56.301 58.000 -0.199 0.000 0.943 70 F CB 0.601 39.221 39.000 -0.633 0.000 1.304 70 F HN -0.354 nan 8.300 nan 0.000 0.445 71 N N 2.045 120.890 118.700 0.242 0.000 2.392 71 N HA 0.629 5.372 4.740 0.006 0.000 0.283 71 N C -1.380 174.285 175.510 0.257 0.000 1.003 71 N CA -0.334 52.819 53.050 0.171 0.000 0.892 71 N CB 2.056 40.667 38.487 0.207 0.000 1.193 71 N HN 0.839 nan 8.380 nan 0.000 0.487 75 L N 5.732 126.879 121.223 -0.126 0.000 2.317 75 L HA 0.584 4.927 4.340 0.006 0.000 0.281 75 L C -0.734 175.899 176.870 -0.394 0.000 1.024 75 L CA -0.228 54.411 54.840 -0.335 0.000 0.810 75 L CB 1.558 43.309 42.059 -0.513 0.000 1.240 75 L HN 0.554 nan 8.230 nan 0.000 0.427 76 C N 2.426 121.348 119.300 -0.629 0.000 2.319 76 C HA 0.557 5.021 4.460 0.006 0.000 0.323 76 C C -1.039 173.640 174.990 -0.519 0.000 1.277 76 C CA -0.974 57.574 59.018 -0.782 0.000 1.517 76 C CB 0.003 26.838 27.740 -1.508 0.000 2.206 76 C HN 0.726 nan 8.230 nan 0.000 0.486 77 W N 2.571 123.916 121.300 0.075 0.000 2.362 77 W HA 0.537 5.200 4.660 0.004 0.000 0.316 77 W C 0.652 177.353 176.519 0.303 0.000 1.024 77 W CA -0.246 57.260 57.345 0.268 0.000 1.270 77 W CB 0.804 30.354 29.460 0.150 0.000 1.273 77 W HN 0.974 nan 8.180 nan 0.000 0.424 78 G N 1.714 110.667 108.800 0.254 0.000 2.667 78 G HA2 0.195 4.158 3.960 0.006 0.000 0.250 78 G HA3 0.195 4.158 3.960 0.006 0.000 0.250 78 G C -0.342 174.357 174.900 -0.335 0.000 1.212 78 G CA -0.677 44.242 45.100 -0.302 0.000 0.874 78 G HN 0.457 nan 8.290 nan 0.000 0.561 79 E N -0.317 119.738 120.200 -0.241 0.000 2.558 79 E HA 0.346 4.700 4.350 0.006 0.000 0.255 79 E C 1.253 177.761 176.600 -0.154 0.000 0.968 79 E CA 1.444 57.755 56.400 -0.148 0.000 0.939 79 E CB 0.309 29.945 29.700 -0.108 0.000 0.921 79 E HN 1.070 nan 8.360 nan 0.000 0.477 80 G N 2.791 111.546 108.800 -0.075 0.000 2.179 80 G HA2 -0.340 3.623 3.960 0.006 0.000 0.260 80 G HA3 -0.340 3.623 3.960 0.006 0.000 0.260 80 G C -0.145 174.883 174.900 0.214 0.000 0.977 80 G CA 0.144 45.246 45.100 0.003 0.000 0.641 80 G HN 0.740 nan 8.290 nan 0.000 0.533 81 H N 0.592 119.774 119.070 0.186 0.000 2.683 81 H HA 0.485 5.044 4.556 0.005 0.000 0.339 81 H C 0.861 176.413 175.328 0.374 0.000 1.081 81 H CA 0.051 56.278 56.048 0.298 0.000 1.432 81 H CB 1.230 31.228 29.762 0.395 0.000 1.462 81 H HN 0.482 nan 8.280 nan 0.000 0.557 82 G N 0.730 109.819 108.800 0.482 0.000 2.725 82 G HA2 0.379 4.342 3.960 0.006 0.000 0.288 82 G HA3 0.379 4.342 3.960 0.006 0.000 0.288 82 G C -0.862 174.312 174.900 0.457 0.000 1.399 82 G CA -0.682 44.661 45.100 0.405 0.000 0.859 82 G HN 0.622 nan 8.290 nan 0.000 0.479 83 S N -0.992 114.924 115.700 0.360 0.000 2.745 83 S HA 0.737 5.210 4.470 0.006 0.000 0.292 83 S C 0.809 175.576 174.600 0.279 0.000 1.133 83 S CA 0.344 58.760 58.200 0.359 0.000 0.998 83 S CB 1.209 64.595 63.200 0.310 0.000 1.087 83 S HN 1.651 nan 8.310 nan 0.000 0.551 84 S N 0.203 116.069 115.700 0.277 0.000 2.596 84 S HA 0.364 4.838 4.470 0.006 0.000 0.260 84 S C 0.201 174.967 174.600 0.278 0.000 1.336 84 S CA -0.818 57.516 58.200 0.222 0.000 0.993 84 S CB -0.535 62.777 63.200 0.188 0.000 0.923 84 S HN 0.649 nan 8.310 nan 0.000 0.567 85 I N 3.548 124.186 120.570 0.113 0.000 2.533 85 I HA 0.237 4.411 4.170 0.006 0.000 0.284 85 I C 0.774 176.998 176.117 0.177 0.000 1.109 85 I CA 0.016 61.301 61.300 -0.025 0.000 1.412 85 I CB -0.107 37.685 38.000 -0.347 0.000 1.396 85 I HN 0.753 nan 8.210 nan 0.000 0.543 86 H N 3.907 123.039 119.070 0.103 0.000 2.990 86 H HA 0.521 5.080 4.556 0.005 0.000 0.343 86 H C -1.672 173.594 175.328 -0.105 0.000 1.270 86 H CA -1.076 55.049 56.048 0.127 0.000 1.118 86 H CB 1.440 31.232 29.762 0.050 0.000 1.861 86 H HN 0.515 nan 8.280 nan 0.000 0.544 87 D N -0.580 119.846 120.400 0.043 0.000 2.564 87 D HA 0.208 4.852 4.640 0.006 0.000 0.273 87 D C -0.301 175.702 176.300 -0.495 0.000 1.192 87 D CA -0.634 53.270 54.000 -0.161 0.000 1.080 87 D CB 0.765 41.682 40.800 0.194 0.000 1.160 87 D HN 0.749 nan 8.370 nan 0.000 0.607 88 H N -2.522 116.505 119.070 -0.072 0.000 2.777 88 H HA 0.317 4.876 4.556 0.005 0.000 0.244 88 H C -0.645 174.216 175.328 -0.778 0.000 1.185 88 H CA -0.257 55.544 56.048 -0.411 0.000 0.945 88 H CB 0.143 29.809 29.762 -0.161 0.000 1.994 88 H HN 0.354 nan 8.280 nan 0.000 0.638 89 T N 1.944 116.247 114.554 -0.418 0.000 3.970 89 T HA -0.215 4.138 4.350 0.006 0.000 0.361 89 T C -0.057 174.479 174.700 -0.273 0.000 0.758 89 T CA 0.940 62.801 62.100 -0.399 0.000 1.940 89 T CB -1.292 67.147 68.868 -0.716 0.000 1.821 89 T HN 0.770 nan 8.240 nan 0.000 0.818 90 D N -1.159 119.162 120.400 -0.132 0.000 2.945 90 D HA -0.145 4.498 4.640 0.006 0.000 0.225 90 D C 0.167 176.417 176.300 -0.084 0.000 1.158 90 D CA 1.620 55.571 54.000 -0.081 0.000 0.805 90 D CB -1.186 39.582 40.800 -0.052 0.000 1.098 90 D HN 0.674 nan 8.370 nan 0.000 0.426 91 S N -0.849 114.795 115.700 -0.094 0.000 2.621 91 S HA 0.381 4.854 4.470 0.006 0.000 0.302 91 S C -0.112 174.520 174.600 0.054 0.000 1.093 91 S CA -0.734 57.501 58.200 0.057 0.000 1.017 91 S CB 2.012 65.398 63.200 0.309 0.000 1.077 91 S HN 0.119 nan 8.310 nan 0.000 0.517 92 H N 0.283 119.531 119.070 0.298 0.000 2.652 92 H HA 0.299 4.858 4.556 0.005 0.000 0.349 92 H C -0.401 175.083 175.328 0.261 0.000 1.099 92 H CA 0.023 56.212 56.048 0.236 0.000 1.417 92 H CB 0.955 30.990 29.762 0.455 0.000 1.457 92 H HN 0.499 nan 8.280 nan 0.000 0.568 93 C N 6.347 125.636 119.300 -0.018 0.000 2.432 93 C HA 0.490 4.953 4.460 0.006 0.000 0.334 93 C C -1.031 173.800 174.990 -0.265 0.000 1.155 93 C CA -0.715 58.375 59.018 0.120 0.000 1.335 93 C CB -1.429 26.425 27.740 0.191 0.000 1.964 93 C HN 0.622 nan 8.230 nan 0.000 0.444 94 F N 5.375 125.324 119.950 -0.001 0.000 2.480 94 F HA 0.697 5.228 4.527 0.005 0.000 0.329 94 F C 0.014 175.700 175.800 -0.191 0.000 1.091 94 F CA -0.778 57.218 58.000 -0.005 0.000 0.972 94 F CB 1.492 40.500 39.000 0.014 0.000 1.150 94 F HN 0.424 nan 8.300 nan 0.000 0.467 95 L N 4.325 125.533 121.223 -0.024 0.000 2.441 95 L HA 0.473 4.817 4.340 0.006 0.000 0.270 95 L C -1.225 175.572 176.870 -0.121 0.000 0.973 95 L CA -0.512 54.157 54.840 -0.285 0.000 0.842 95 L CB 1.354 43.228 42.059 -0.307 0.000 1.239 95 L HN 0.633 nan 8.230 nan 0.000 0.406 96 K N 5.607 125.944 120.400 -0.105 0.000 2.292 96 K HA 0.402 4.726 4.320 0.006 0.000 0.257 96 K C -1.197 175.380 176.600 -0.037 0.000 0.940 96 K CA -0.815 55.453 56.287 -0.031 0.000 0.811 96 K CB 1.600 34.109 32.500 0.014 0.000 1.120 96 K HN 0.509 nan 8.250 nan 0.000 0.428 97 L N 6.303 127.509 121.223 -0.029 0.000 2.360 97 L HA 0.120 4.463 4.340 0.006 0.000 0.276 97 L C 1.178 178.030 176.870 -0.029 0.000 1.121 97 L CA 0.465 55.287 54.840 -0.029 0.000 0.845 97 L CB 0.923 42.965 42.059 -0.028 0.000 1.143 97 L HN 0.830 nan 8.230 nan 0.000 0.452 98 L N 2.391 123.564 121.223 -0.083 0.000 2.408 98 L HA 0.188 4.531 4.340 0.006 0.000 0.215 98 L C 0.608 177.519 176.870 0.069 0.000 1.081 98 L CA 0.293 55.057 54.840 -0.128 0.000 0.840 98 L CB 0.299 41.946 42.059 -0.687 0.000 1.002 98 L HN 0.649 nan 8.230 nan 0.000 0.468 99 Q N -0.665 119.171 119.800 0.061 0.000 2.403 99 Q HA 0.452 4.795 4.340 0.006 0.000 0.267 99 Q C -0.401 175.671 176.000 0.121 0.000 0.991 99 Q CA 0.218 56.128 55.803 0.178 0.000 0.906 99 Q CB 2.136 31.081 28.738 0.345 0.000 1.422 99 Q HN 0.166 nan 8.270 nan 0.000 0.400 100 G N 2.768 111.627 108.800 0.098 0.000 2.584 100 G HA2 -0.216 3.747 3.960 0.006 0.000 0.229 100 G HA3 -0.216 3.747 3.960 0.006 0.000 0.229 100 G C -1.121 173.787 174.900 0.012 0.000 1.320 100 G CA -0.167 44.969 45.100 0.060 0.000 0.891 100 G HN 0.696 nan 8.290 nan 0.000 0.573 101 N N -0.780 117.906 118.700 -0.023 0.000 2.329 101 N HA 0.683 5.427 4.740 0.006 0.000 0.282 101 N C -1.006 174.422 175.510 -0.136 0.000 1.198 101 N CA -0.570 52.441 53.050 -0.064 0.000 0.790 101 N CB 2.120 40.580 38.487 -0.045 0.000 1.579 101 N HN 0.581 nan 8.380 nan 0.000 0.475 102 L N 0.696 121.809 121.223 -0.183 0.000 2.388 102 L HA 0.482 4.825 4.340 0.006 0.000 0.264 102 L C -0.053 176.691 176.870 -0.210 0.000 0.998 102 L CA -0.768 53.897 54.840 -0.291 0.000 0.817 102 L CB 2.656 44.435 42.059 -0.468 0.000 1.338 102 L HN 0.321 nan 8.230 nan 0.000 0.414 103 K N 2.505 122.784 120.400 -0.203 0.000 2.211 103 K HA 0.297 4.620 4.320 0.006 0.000 0.275 103 K C -0.769 175.732 176.600 -0.165 0.000 1.024 103 K CA -0.391 55.810 56.287 -0.143 0.000 0.887 103 K CB 1.235 33.675 32.500 -0.100 0.000 1.084 103 K HN 0.582 nan 8.250 nan 0.000 0.463 104 E N 3.172 123.293 120.200 -0.132 0.000 2.158 104 E HA 0.203 4.557 4.350 0.006 0.000 0.271 104 E C -1.329 175.217 176.600 -0.090 0.000 0.911 104 E CA -0.648 55.674 56.400 -0.130 0.000 0.767 104 E CB 1.534 31.183 29.700 -0.085 0.000 1.120 104 E HN 0.515 nan 8.360 nan 0.000 0.405 105 T N 5.180 119.693 114.554 -0.069 0.000 2.779 105 T HA 0.371 4.725 4.350 0.006 0.000 0.280 105 T C -0.139 174.490 174.700 -0.118 0.000 0.987 105 T CA -0.568 61.462 62.100 -0.118 0.000 0.966 105 T CB 0.491 69.317 68.868 -0.069 0.000 0.933 105 T HN 0.370 nan 8.240 nan 0.000 0.442 106 L N 3.724 124.793 121.223 -0.257 0.000 2.307 106 L HA 0.639 4.982 4.340 0.006 0.000 0.282 106 L C -0.888 175.714 176.870 -0.447 0.000 1.051 106 L CA -0.714 54.011 54.840 -0.191 0.000 0.804 106 L CB 0.893 42.872 42.059 -0.133 0.000 1.197 106 L HN 0.571 nan 8.230 nan 0.000 0.431 107 F N 0.033 119.889 119.950 -0.157 0.000 2.576 107 F HA 0.358 4.888 4.527 0.005 0.000 0.313 107 F C 0.299 175.956 175.800 -0.237 0.000 1.078 107 F CA -0.902 56.982 58.000 -0.193 0.000 0.921 107 F CB 1.801 40.649 39.000 -0.254 0.000 1.232 107 F HN 0.389 nan 8.300 nan 0.000 0.459 108 D N 0.633 121.039 120.400 0.010 0.000 2.329 108 D HA 0.039 4.682 4.640 0.006 0.000 0.246 108 D C -0.603 175.638 176.300 -0.099 0.000 1.111 108 D CA -0.090 53.900 54.000 -0.018 0.000 0.941 108 D CB 0.786 41.612 40.800 0.044 0.000 1.169 108 D HN 0.352 nan 8.370 nan 0.000 0.441 109 W N 1.356 122.590 121.300 -0.110 0.000 2.295 109 W HA 0.150 4.813 4.660 0.006 0.000 0.335 109 W C -1.467 175.001 176.519 -0.085 0.000 1.351 109 W CA -0.828 56.425 57.345 -0.154 0.000 1.273 109 W CB -0.471 28.926 29.460 -0.106 0.000 1.214 109 W HN 0.127 nan 8.180 nan 0.000 0.563 110 P HA -0.001 nan 4.420 nan 0.000 0.271 110 P C -0.187 177.201 177.300 0.146 0.000 1.218 110 P CA -0.045 63.126 63.100 0.118 0.000 0.780 110 P CB 0.717 32.499 31.700 0.136 0.000 0.901 111 D N 1.713 122.173 120.400 0.101 0.000 2.414 111 D HA 0.054 4.698 4.640 0.006 0.000 0.259 111 D C 1.336 177.683 176.300 0.079 0.000 1.269 111 D CA -0.202 53.846 54.000 0.080 0.000 1.028 111 D CB 0.670 41.504 40.800 0.057 0.000 1.093 111 D HN 0.240 nan 8.370 nan 0.000 0.545 112 K N 0.064 120.499 120.400 0.058 0.000 2.228 112 K HA 0.007 4.330 4.320 0.006 0.000 0.202 112 K C 0.484 177.116 176.600 0.053 0.000 1.051 112 K CA 0.558 56.877 56.287 0.054 0.000 0.960 112 K CB 0.107 32.629 32.500 0.036 0.000 0.743 112 K HN 0.173 nan 8.250 nan 0.000 0.458 113 K N 2.287 122.714 120.400 0.046 0.000 2.379 113 K HA 0.028 4.351 4.320 0.006 0.000 0.284 113 K C 0.176 176.805 176.600 0.050 0.000 1.044 113 K CA 0.030 56.341 56.287 0.041 0.000 0.974 113 K CB 1.000 33.520 32.500 0.033 0.000 0.962 113 K HN -0.053 nan 8.250 nan 0.000 0.474 114 S N 4.150 119.877 115.700 0.046 0.000 2.555 114 S HA 0.013 4.486 4.470 0.006 0.000 0.293 114 S C -0.282 174.344 174.600 0.042 0.000 1.248 114 S CA -0.024 58.205 58.200 0.049 0.000 1.096 114 S CB -0.175 63.046 63.200 0.035 0.000 0.881 114 S HN 0.497 nan 8.310 nan 0.000 0.498 115 N N 2.321 121.050 118.700 0.049 0.000 2.494 115 N HA 0.281 5.024 4.740 0.006 0.000 0.270 115 N C -0.832 174.707 175.510 0.047 0.000 1.285 115 N CA -0.747 52.328 53.050 0.043 0.000 0.812 115 N CB 1.520 40.033 38.487 0.043 0.000 1.557 115 N HN 0.791 nan 8.380 nan 0.000 0.487 119 K N 4.762 125.047 120.400 -0.191 0.000 2.485 119 K HA 0.127 4.450 4.320 0.006 0.000 0.277 119 K C 0.750 177.130 176.600 -0.367 0.000 0.990 119 K CA -0.029 55.844 56.287 -0.689 0.000 0.994 119 K CB 1.259 33.363 32.500 -0.660 0.000 0.906 119 K HN 0.758 nan 8.250 nan 0.000 0.488 120 K N 0.857 121.027 120.400 -0.384 0.000 2.211 120 K HA -0.005 4.318 4.320 0.006 0.000 0.201 120 K C -0.005 176.487 176.600 -0.180 0.000 1.052 120 K CA 0.499 56.663 56.287 -0.205 0.000 0.973 120 K CB 0.199 32.615 32.500 -0.140 0.000 0.766 120 K HN 0.765 nan 8.250 nan 0.000 0.466 121 S N -0.423 115.141 115.700 -0.227 0.000 2.627 121 S HA 0.281 4.754 4.470 0.006 0.000 0.268 121 S C -1.865 172.628 174.600 -0.178 0.000 1.130 121 S CA -1.117 56.986 58.200 -0.162 0.000 0.819 121 S CB 1.241 64.375 63.200 -0.109 0.000 1.100 121 S HN 0.413 nan 8.310 nan 0.000 0.465 122 E N -0.020 120.105 120.200 -0.125 0.000 2.408 122 E HA 0.812 5.166 4.350 0.006 0.000 0.275 122 E C -1.018 175.536 176.600 -0.077 0.000 0.935 122 E CA -1.296 55.038 56.400 -0.110 0.000 0.775 122 E CB 2.090 31.725 29.700 -0.107 0.000 1.277 122 E HN 0.996 nan 8.360 nan 0.000 0.455 123 R N -0.144 120.314 120.500 -0.070 0.000 2.734 123 R HA 0.558 4.901 4.340 0.006 0.000 0.271 123 R C -1.370 174.893 176.300 -0.061 0.000 1.021 123 R CA -0.966 55.100 56.100 -0.056 0.000 0.893 123 R CB 1.753 32.026 30.300 -0.045 0.000 1.244 123 R HN 0.413 nan 8.270 nan 0.000 0.464 124 T N 2.477 116.999 114.554 -0.053 0.000 2.756 124 T HA 0.381 4.734 4.350 0.006 0.000 0.290 124 T C -0.177 174.491 174.700 -0.054 0.000 0.985 124 T CA -0.639 61.426 62.100 -0.058 0.000 0.955 124 T CB 0.535 69.376 68.868 -0.045 0.000 0.930 124 T HN 0.257 nan 8.240 nan 0.000 0.451 125 L N 4.693 125.873 121.223 -0.071 0.000 2.276 125 L HA 0.524 4.867 4.340 0.006 0.000 0.286 125 L C 0.881 177.717 176.870 -0.056 0.000 1.061 125 L CA -0.684 54.119 54.840 -0.061 0.000 0.807 125 L CB 0.647 42.658 42.059 -0.080 0.000 1.177 125 L HN 0.390 nan 8.230 nan 0.000 0.429 126 R N 1.774 122.253 120.500 -0.034 0.000 2.782 126 R HA 0.389 4.732 4.340 0.006 0.000 0.258 126 R C -0.487 175.804 176.300 -0.014 0.000 1.055 126 R CA -1.094 54.992 56.100 -0.023 0.000 1.065 126 R CB 1.111 31.402 30.300 -0.015 0.000 1.172 126 R HN 0.521 nan 8.270 nan 0.000 0.510 127 E N 1.797 121.996 120.200 -0.001 0.000 2.708 127 E HA -0.206 4.147 4.350 0.006 0.000 0.260 127 E C 0.018 176.620 176.600 0.002 0.000 0.937 127 E CA 0.610 57.017 56.400 0.010 0.000 0.953 127 E CB 0.089 29.807 29.700 0.030 0.000 0.915 127 E HN 0.510 nan 8.360 nan 0.000 0.487 128 N N 1.136 119.836 118.700 0.000 0.000 2.972 128 N HA -0.229 4.514 4.740 0.006 0.000 0.225 128 N C -0.075 175.436 175.510 0.002 0.000 0.883 128 N CA 1.171 54.218 53.050 -0.007 0.000 1.010 128 N CB -0.637 37.837 38.487 -0.022 0.000 1.052 128 N HN 0.644 nan 8.380 nan 0.000 0.598 129 Q N 0.647 120.447 119.800 -0.000 0.000 2.373 129 Q HA 0.310 4.653 4.340 0.006 0.000 0.255 129 Q C -0.503 175.505 176.000 0.013 0.000 0.980 129 Q CA 0.172 55.978 55.803 0.005 0.000 0.882 129 Q CB 1.030 29.766 28.738 -0.003 0.000 1.249 129 Q HN 0.417 nan 8.270 nan 0.000 0.438 130 C N 3.523 122.843 119.300 0.034 0.000 2.340 130 C HA 0.855 5.318 4.460 0.006 0.000 0.323 130 C C -0.203 174.836 174.990 0.082 0.000 1.260 130 C CA -0.302 58.752 59.018 0.060 0.000 1.464 130 C CB -0.108 27.686 27.740 0.091 0.000 2.156 130 C HN 0.860 nan 8.230 nan 0.000 0.476 131 A N 4.719 127.579 122.820 0.066 0.000 2.256 131 A HA 0.818 5.141 4.320 0.006 0.000 0.318 131 A C -1.443 176.210 177.584 0.114 0.000 1.103 131 A CA -0.432 51.649 52.037 0.072 0.000 0.860 131 A CB 0.809 19.823 19.000 0.025 0.000 1.182 131 A HN 1.180 nan 8.150 nan 0.000 0.501 132 Y N -0.344 119.906 120.300 -0.084 0.000 2.504 132 Y HA 0.712 5.265 4.550 0.006 0.000 0.344 132 Y C -1.150 174.621 175.900 -0.214 0.000 1.023 132 Y CA -0.796 57.166 58.100 -0.230 0.000 1.020 132 Y CB 1.520 39.828 38.460 -0.253 0.000 1.282 132 Y HN 0.778 nan 8.280 nan 0.000 0.454 133 I N 5.210 125.089 120.570 -1.152 0.000 2.913 133 I HA 0.497 4.670 4.170 0.006 0.000 0.302 133 I C -2.021 173.441 176.117 -1.091 0.000 1.246 133 I CA -0.655 60.063 61.300 -0.971 0.000 1.010 133 I CB 2.118 39.670 38.000 -0.747 0.000 1.259 133 I HN 0.942 nan 8.210 nan 0.000 0.434 134 N N 2.352 120.683 118.700 -0.614 0.000 2.853 134 N HA 0.355 5.098 4.740 0.006 0.000 0.258 134 N C -0.616 174.847 175.510 -0.080 0.000 1.444 134 N CA -0.690 52.169 53.050 -0.319 0.000 0.837 134 N CB 0.630 39.000 38.487 -0.195 0.000 1.489 134 N HN 0.320 nan 8.380 nan 0.000 0.529 135 D N -0.384 120.050 120.400 0.057 0.000 2.218 135 D HA -0.063 4.581 4.640 0.006 0.000 0.204 135 D C 1.010 177.477 176.300 0.278 0.000 0.976 135 D CA 1.257 55.427 54.000 0.284 0.000 0.853 135 D CB -0.206 40.761 40.800 0.279 0.000 0.939 135 D HN 0.544 nan 8.370 nan 0.000 0.481 136 S N 0.025 115.783 115.700 0.096 0.000 2.423 136 S HA -0.028 4.445 4.470 0.006 0.000 0.231 136 S C 2.099 176.756 174.600 0.094 0.000 1.014 136 S CA 0.361 58.601 58.200 0.066 0.000 0.965 136 S CB 0.091 63.309 63.200 0.029 0.000 0.785 136 S HN 0.302 nan 8.310 nan 0.000 0.495 137 I N 0.517 121.126 120.570 0.065 0.000 2.333 137 I HA 0.135 4.309 4.170 0.006 0.000 0.246 137 I C 1.492 177.630 176.117 0.035 0.000 1.106 137 I CA 0.764 62.081 61.300 0.027 0.000 1.411 137 I CB -0.189 37.786 38.000 -0.042 0.000 1.082 137 I HN 0.456 nan 8.210 nan 0.000 0.420 138 G N -0.026 108.799 108.800 0.042 0.000 2.332 138 G HA2 0.180 4.144 3.960 0.006 0.000 0.265 138 G HA3 0.180 4.144 3.960 0.006 0.000 0.265 138 G C -1.438 173.291 174.900 -0.286 0.000 1.329 138 G CA -0.885 44.178 45.100 -0.062 0.000 0.949 138 G HN -0.031 nan 8.290 nan 0.000 0.476 139 L N 0.971 121.923 121.223 -0.451 0.000 2.322 139 L HA 0.813 5.157 4.340 0.006 0.000 0.269 139 L C 0.371 177.151 176.870 -0.151 0.000 1.012 139 L CA -1.099 53.436 54.840 -0.508 0.000 0.815 139 L CB 2.125 43.651 42.059 -0.888 0.000 1.295 139 L HN 0.999 nan 8.230 nan 0.000 0.438 140 H N -0.372 118.549 119.070 -0.249 0.000 2.985 140 H HA 0.680 5.240 4.556 0.006 0.000 0.360 140 H C -1.451 173.777 175.328 -0.168 0.000 1.221 140 H CA -1.265 54.725 56.048 -0.097 0.000 1.121 140 H CB 2.341 32.062 29.762 -0.069 0.000 1.854 140 H HN 0.497 nan 8.280 nan 0.000 0.551 141 R N 1.912 122.457 120.500 0.074 0.000 2.711 141 R HA 0.580 4.924 4.340 0.006 0.000 0.284 141 R C -1.825 174.372 176.300 -0.173 0.000 0.968 141 R CA -0.822 55.279 56.100 0.001 0.000 0.924 141 R CB 2.233 32.615 30.300 0.138 0.000 1.162 141 R HN 0.471 nan 8.270 nan 0.000 0.465 142 V N 3.259 123.075 119.914 -0.165 0.000 2.540 142 V HA 0.448 4.571 4.120 0.006 0.000 0.302 142 V C -0.877 175.030 176.094 -0.312 0.000 1.035 142 V CA -0.643 61.466 62.300 -0.318 0.000 0.873 142 V CB 1.898 33.492 31.823 -0.382 0.000 0.992 142 V HN 0.869 nan 8.190 nan 0.000 0.428 143 E N 2.545 122.532 120.200 -0.355 0.000 2.308 143 E HA 0.316 4.669 4.350 0.006 0.000 0.275 143 E C -1.172 175.256 176.600 -0.286 0.000 0.890 143 E CA -0.866 55.404 56.400 -0.218 0.000 0.754 143 E CB 2.125 31.789 29.700 -0.059 0.000 1.207 143 E HN 0.567 nan 8.360 nan 0.000 0.426 144 N N 2.231 120.824 118.700 -0.178 0.000 2.521 144 N HA 0.047 4.790 4.740 0.006 0.000 0.236 144 N C 0.400 175.881 175.510 -0.049 0.000 1.067 144 N CA -0.247 52.732 53.050 -0.119 0.000 0.939 144 N CB 1.059 39.561 38.487 0.025 0.000 1.201 144 N HN 0.422 nan 8.380 nan 0.000 0.511 145 V N 0.985 120.860 119.914 -0.066 0.000 3.573 145 V HA 0.173 4.296 4.120 0.006 0.000 0.270 145 V C 1.018 177.076 176.094 -0.059 0.000 1.221 145 V CA -0.218 62.052 62.300 -0.051 0.000 1.163 145 V CB -0.751 31.058 31.823 -0.022 0.000 0.847 145 V HN 0.495 nan 8.190 nan 0.000 0.468 146 S N 0.325 116.002 115.700 -0.038 0.000 2.560 146 S HA 0.096 4.570 4.470 0.006 0.000 0.284 146 S C 1.016 175.582 174.600 -0.057 0.000 1.327 146 S CA -0.054 58.148 58.200 0.003 0.000 1.055 146 S CB -0.008 63.199 63.200 0.013 0.000 0.868 146 S HN 0.686 nan 8.310 nan 0.000 0.506 147 H N 2.502 121.575 119.070 0.005 0.000 2.563 147 H HA 0.071 4.630 4.556 0.005 0.000 0.264 147 H C 1.601 176.925 175.328 -0.007 0.000 0.957 147 H CA 1.359 57.408 56.048 0.003 0.000 1.173 147 H CB 0.435 30.201 29.762 0.007 0.000 1.420 147 H HN 0.807 nan 8.280 nan 0.000 0.551 148 T N -2.695 111.914 114.554 0.091 0.000 2.986 148 T HA 0.123 4.476 4.350 0.006 0.000 0.264 148 T C 0.365 175.073 174.700 0.013 0.000 0.964 148 T CA -0.277 61.850 62.100 0.044 0.000 0.895 148 T CB 0.954 69.849 68.868 0.045 0.000 1.163 148 T HN -0.070 nan 8.240 nan 0.000 0.517 149 E N 3.229 123.438 120.200 0.016 0.000 2.216 149 E HA 0.409 4.763 4.350 0.006 0.000 0.260 149 E C -2.903 173.715 176.600 0.029 0.000 0.880 149 E CA -2.558 53.853 56.400 0.018 0.000 0.765 149 E CB 2.358 32.078 29.700 0.035 0.000 1.174 149 E HN 0.234 nan 8.360 nan 0.000 0.417 150 P HA 0.126 nan 4.420 nan 0.000 0.269 150 P C -0.839 176.604 177.300 0.238 0.000 1.215 150 P CA -0.170 63.002 63.100 0.120 0.000 0.780 150 P CB 0.909 32.570 31.700 -0.066 0.000 0.898 151 A N 2.015 125.054 122.820 0.365 0.000 2.356 151 A HA 0.683 5.007 4.320 0.006 0.000 0.323 151 A C -0.949 176.912 177.584 0.462 0.000 1.119 151 A CA -0.673 51.540 52.037 0.293 0.000 0.790 151 A CB 1.432 20.488 19.000 0.093 0.000 1.273 151 A HN 0.321 nan 8.150 nan 0.000 0.452 152 V N 1.544 121.625 119.914 0.279 0.000 2.686 152 V HA 0.674 4.797 4.120 0.006 0.000 0.306 152 V C -0.157 175.965 176.094 0.048 0.000 1.065 152 V CA -0.302 62.075 62.300 0.128 0.000 0.894 152 V CB 1.785 33.520 31.823 -0.148 0.000 1.004 152 V HN 1.200 nan 8.190 nan 0.000 0.424 153 S N 4.423 120.226 115.700 0.172 0.000 2.570 153 S HA 0.875 5.349 4.470 0.006 0.000 0.286 153 S C -1.196 173.517 174.600 0.187 0.000 1.099 153 S CA -0.804 57.510 58.200 0.190 0.000 0.913 153 S CB 2.275 65.726 63.200 0.418 0.000 1.085 153 S HN 0.667 nan 8.310 nan 0.000 0.480 154 L N 2.520 123.800 121.223 0.096 0.000 2.305 154 L HA 0.550 4.894 4.340 0.006 0.000 0.284 154 L C -0.980 175.936 176.870 0.077 0.000 1.013 154 L CA -0.101 54.776 54.840 0.063 0.000 0.819 154 L CB 0.720 42.759 42.059 -0.033 0.000 1.227 154 L HN 0.881 nan 8.230 nan 0.000 0.417 155 H N 5.598 124.620 119.070 -0.080 0.000 2.495 155 H HA 0.497 5.056 4.556 0.005 0.000 0.348 155 H C -1.257 173.875 175.328 -0.326 0.000 1.113 155 H CA -0.877 55.054 56.048 -0.194 0.000 1.195 155 H CB 2.753 32.412 29.762 -0.173 0.000 1.521 155 H HN 0.536 nan 8.280 nan 0.000 0.509 156 L N 3.703 124.744 121.223 -0.304 0.000 2.381 156 L HA 0.371 4.714 4.340 0.006 0.000 0.274 156 L C -1.736 174.995 176.870 -0.233 0.000 0.988 156 L CA -0.744 53.954 54.840 -0.237 0.000 0.824 156 L CB 0.962 42.880 42.059 -0.236 0.000 1.263 156 L HN 0.511 nan 8.230 nan 0.000 0.410 157 Y N 2.900 123.366 120.300 0.278 0.000 2.376 157 Y HA 0.621 5.174 4.550 0.005 0.000 0.340 157 Y C -0.062 176.059 175.900 0.368 0.000 0.965 157 Y CA -0.804 57.522 58.100 0.377 0.000 1.078 157 Y CB 2.368 40.971 38.460 0.237 0.000 1.193 157 Y HN 0.474 nan 8.280 nan 0.000 0.452 158 S N 4.861 120.951 115.700 0.650 0.000 2.677 158 S HA 0.631 5.105 4.470 0.006 0.000 0.283 158 S C -3.052 171.883 174.600 0.558 0.000 1.159 158 S CA -1.625 56.910 58.200 0.558 0.000 1.001 158 S CB 1.227 64.806 63.200 0.630 0.000 1.032 158 S HN 0.250 nan 8.310 nan 0.000 0.487 159 P HA 0.313 nan 4.420 nan 0.000 0.272 159 P C -2.693 174.844 177.300 0.395 0.000 1.240 159 P CA -1.138 62.170 63.100 0.348 0.000 0.791 159 P CB -0.334 31.519 31.700 0.256 0.000 0.978 160 P HA 0.144 nan 4.420 nan 0.000 0.269 160 P C -0.954 176.511 177.300 0.276 0.000 1.209 160 P CA 0.430 63.667 63.100 0.229 0.000 0.776 160 P CB 0.004 31.783 31.700 0.133 0.000 0.876 161 F N -0.739 119.266 119.950 0.091 0.000 2.619 161 F HA 0.566 5.096 4.527 0.005 0.000 0.308 161 F C -0.361 175.405 175.800 -0.056 0.000 1.097 161 F CA -1.086 56.919 58.000 0.008 0.000 0.953 161 F CB 1.386 40.375 39.000 -0.019 0.000 1.287 161 F HN 0.179 nan 8.300 nan 0.000 0.446 162 D N -0.854 119.574 120.400 0.047 0.000 2.503 162 D HA 0.192 4.836 4.640 0.006 0.000 0.218 162 D C 0.036 176.305 176.300 -0.052 0.000 1.183 162 D CA 0.233 54.163 54.000 -0.116 0.000 0.827 162 D CB 0.387 41.101 40.800 -0.143 0.000 1.034 162 D HN 0.706 nan 8.370 nan 0.000 0.510 163 T N -1.693 112.902 114.554 0.069 0.000 2.907 163 T HA 0.729 5.083 4.350 0.006 0.000 0.292 163 T C 0.078 174.772 174.700 -0.010 0.000 1.043 163 T CA -0.619 61.465 62.100 -0.027 0.000 1.003 163 T CB 1.989 70.800 68.868 -0.094 0.000 1.084 163 T HN 0.464 nan 8.240 nan 0.000 0.483 164 C N 0.571 119.772 119.300 -0.165 0.000 3.292 164 C HA 0.835 5.299 4.460 0.006 0.000 0.369 164 C C -1.241 173.478 174.990 -0.452 0.000 1.664 164 C CA -1.053 57.808 59.018 -0.261 0.000 1.204 164 C CB 0.140 27.828 27.740 -0.086 0.000 1.978 164 C HN 1.157 nan 8.230 nan 0.000 0.435 165 H N 0.136 119.160 119.070 -0.076 0.000 2.492 165 H HA 0.760 5.319 4.556 0.005 0.000 0.345 165 H C 0.199 175.408 175.328 -0.198 0.000 1.136 165 H CA 0.601 56.511 56.048 -0.231 0.000 1.202 165 H CB 1.673 31.177 29.762 -0.429 0.000 1.524 165 H HN 1.070 nan 8.280 nan 0.000 0.506 166 A N 2.871 125.591 122.820 -0.167 0.000 2.312 166 A HA 0.623 4.946 4.320 0.006 0.000 0.326 166 A C -1.185 176.197 177.584 -0.337 0.000 1.172 166 A CA -0.510 51.485 52.037 -0.071 0.000 0.821 166 A CB 0.296 19.282 19.000 -0.023 0.000 1.166 166 A HN 0.567 nan 8.150 nan 0.000 0.493 167 F N 0.647 120.548 119.950 -0.082 0.000 2.495 167 F HA 0.343 4.873 4.527 0.005 0.000 0.327 167 F C 0.223 175.956 175.800 -0.112 0.000 1.103 167 F CA -0.537 57.388 58.000 -0.124 0.000 0.949 167 F CB 1.867 40.737 39.000 -0.216 0.000 1.142 167 F HN 0.606 nan 8.300 nan 0.000 0.457 168 D N 2.508 122.961 120.400 0.088 0.000 2.325 168 D HA 0.021 4.665 4.640 0.006 0.000 0.251 168 D C 0.863 177.175 176.300 0.021 0.000 1.196 168 D CA 0.210 54.244 54.000 0.056 0.000 0.866 168 D CB 1.249 42.104 40.800 0.092 0.000 1.101 168 D HN 0.663 nan 8.370 nan 0.000 0.476 169 Q N 3.360 123.139 119.800 -0.036 0.000 2.291 169 Q HA -0.132 4.211 4.340 0.006 0.000 0.206 169 Q C 1.146 177.140 176.000 -0.009 0.000 0.976 169 Q CA 0.935 56.686 55.803 -0.086 0.000 0.875 169 Q CB 0.316 28.998 28.738 -0.092 0.000 0.927 169 Q HN 0.395 nan 8.270 nan 0.000 0.450 170 R N -0.863 119.647 120.500 0.016 0.000 2.200 170 R HA 0.003 4.347 4.340 0.006 0.000 0.208 170 R C 1.819 178.141 176.300 0.036 0.000 1.033 170 R CA 1.549 57.666 56.100 0.027 0.000 1.000 170 R CB 0.062 30.376 30.300 0.024 0.000 0.906 170 R HN 0.396 nan 8.270 nan 0.000 0.462 171 T N -5.516 109.068 114.554 0.049 0.000 2.969 171 T HA 0.238 4.592 4.350 0.006 0.000 0.258 171 T C 1.335 176.093 174.700 0.096 0.000 0.962 171 T CA 0.607 62.746 62.100 0.065 0.000 0.903 171 T CB 0.903 69.810 68.868 0.066 0.000 1.177 171 T HN 0.264 nan 8.240 nan 0.000 0.511 172 G N 1.540 110.404 108.800 0.107 0.000 2.179 172 G HA2 -0.294 3.670 3.960 0.006 0.000 0.260 172 G HA3 -0.294 3.670 3.960 0.006 0.000 0.260 172 G C -0.039 174.993 174.900 0.220 0.000 0.977 172 G CA 0.430 45.624 45.100 0.158 0.000 0.641 172 G HN 1.075 nan 8.290 nan 0.000 0.533 173 H N 1.585 120.693 119.070 0.065 0.000 2.848 173 H HA 0.511 5.070 4.556 0.005 0.000 0.341 173 H C 0.813 176.091 175.328 -0.084 0.000 1.060 173 H CA 0.859 56.910 56.048 0.005 0.000 1.444 173 H CB 0.485 30.239 29.762 -0.013 0.000 1.446 173 H HN 0.628 nan 8.280 nan 0.000 0.583 174 K N 3.625 123.604 120.400 -0.702 0.000 2.221 174 K HA 0.394 4.717 4.320 0.006 0.000 0.243 174 K C -0.972 175.201 176.600 -0.711 0.000 0.968 174 K CA -1.171 54.620 56.287 -0.827 0.000 0.846 174 K CB 1.497 33.291 32.500 -1.177 0.000 1.141 174 K HN 0.781 nan 8.250 nan 0.000 0.434 175 N N 1.112 119.562 118.700 -0.418 0.000 2.242 175 N HA 0.199 4.943 4.740 0.006 0.000 0.292 175 N C -1.579 173.865 175.510 -0.110 0.000 1.125 175 N CA -0.993 51.936 53.050 -0.202 0.000 0.783 175 N CB 2.138 40.559 38.487 -0.110 0.000 1.558 175 N HN 0.678 nan 8.380 nan 0.000 0.472 176 K N 0.849 121.209 120.400 -0.066 0.000 2.298 176 K HA 0.389 4.712 4.320 0.006 0.000 0.280 176 K C -1.053 175.449 176.600 -0.164 0.000 1.032 176 K CA -0.451 55.729 56.287 -0.180 0.000 0.958 176 K CB 0.770 33.182 32.500 -0.146 0.000 0.978 176 K HN 0.412 nan 8.250 nan 0.000 0.472 177 V N 3.032 122.826 119.914 -0.200 0.000 2.735 177 V HA 0.294 4.417 4.120 0.006 0.000 0.310 177 V C -0.164 175.840 176.094 -0.150 0.000 1.061 177 V CA -0.791 61.420 62.300 -0.148 0.000 0.913 177 V CB 2.204 33.949 31.823 -0.131 0.000 1.005 177 V HN 0.921 nan 8.190 nan 0.000 0.428 181 F N 1.677 121.568 119.950 -0.098 0.000 2.408 181 F HA 0.527 5.057 4.527 0.005 0.000 0.344 181 F C 1.764 177.530 175.800 -0.056 0.000 1.112 181 F CA -0.773 57.172 58.000 -0.093 0.000 1.096 181 F CB 1.280 40.206 39.000 -0.123 0.000 1.129 181 F HN 0.977 nan 8.300 nan 0.000 0.486 182 H N 0.951 120.061 119.070 0.066 0.000 2.428 182 H HA 0.062 4.621 4.556 0.005 0.000 0.296 182 H C 0.311 175.648 175.328 0.015 0.000 1.062 182 H CA 1.223 57.270 56.048 -0.002 0.000 1.350 182 H CB 0.428 30.161 29.762 -0.048 0.000 1.403 182 H HN 0.478 nan 8.280 nan 0.000 0.533 183 S N -1.114 114.625 115.700 0.065 0.000 2.596 183 S HA 0.560 5.033 4.470 0.006 0.000 0.270 183 S C -1.485 173.023 174.600 -0.153 0.000 1.155 183 S CA -1.224 56.951 58.200 -0.042 0.000 0.827 183 S CB 2.957 66.166 63.200 0.016 0.000 1.130 183 S HN 0.236 nan 8.310 nan 0.000 0.467 184 K N 0.837 121.100 120.400 -0.228 0.000 2.507 184 K HA 0.542 4.865 4.320 0.006 0.000 0.251 184 K C -1.468 174.907 176.600 -0.375 0.000 0.943 184 K CA -0.834 55.092 56.287 -0.603 0.000 0.794 184 K CB 1.075 33.159 32.500 -0.693 0.000 1.188 184 K HN 0.621 nan 8.250 nan 0.000 0.428 185 F N 1.461 121.437 119.950 0.043 0.000 3.091 185 F HA -0.251 4.280 4.527 0.006 0.000 0.288 185 F C 1.058 176.943 175.800 0.140 0.000 0.907 185 F CA 1.171 59.262 58.000 0.151 0.000 1.028 185 F CB -2.346 36.683 39.000 0.049 0.000 1.022 185 F HN 1.067 nan 8.300 nan 0.000 0.665 186 G N -1.302 107.633 108.800 0.226 0.000 2.179 186 G HA2 -0.286 3.678 3.960 0.006 0.000 0.260 186 G HA3 -0.286 3.678 3.960 0.006 0.000 0.260 186 G C 0.055 174.973 174.900 0.030 0.000 0.977 186 G CA 0.024 45.144 45.100 0.033 0.000 0.641 186 G HN 0.464 nan 8.290 nan 0.000 0.533 187 I N 0.971 121.570 120.570 0.048 0.000 2.339 187 I HA 0.433 4.606 4.170 0.006 0.000 0.290 187 I C 0.864 176.967 176.117 -0.022 0.000 0.994 187 I CA -1.588 59.724 61.300 0.021 0.000 1.191 187 I CB 1.285 39.315 38.000 0.050 0.000 1.343 187 I HN 0.208 nan 8.210 nan 0.000 0.458 188 R N 4.696 125.167 120.500 -0.047 0.000 2.538 188 R HA 0.133 4.476 4.340 0.006 0.000 0.282 188 R C -0.110 176.128 176.300 -0.105 0.000 1.009 188 R CA 0.451 56.476 56.100 -0.124 0.000 1.063 188 R CB 0.199 30.419 30.300 -0.133 0.000 0.945 188 R HN 0.769 nan 8.270 nan 0.000 0.414 189 T N 3.693 118.168 114.554 -0.131 0.000 3.241 189 T HA 0.427 4.780 4.350 0.006 0.000 0.387 189 T C -2.209 172.441 174.700 -0.083 0.000 1.451 189 T CA -1.703 60.354 62.100 -0.072 0.000 1.363 189 T CB 0.847 69.696 68.868 -0.031 0.000 1.074 189 T HN 0.437 nan 8.240 nan 0.000 0.598 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 190 P CB 0.000 31.669 31.700 -0.051 0.000 0.726