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 2p6g_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXXHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 0.000 176.319 176.300 0.032 0.000 2.045 5 D CA 0.000 54.021 54.000 0.035 0.000 0.868 5 D CB 0.000 40.816 40.800 0.027 0.000 0.688 6 K N 1.153 121.576 120.400 0.038 0.000 2.570 6 K HA 0.463 4.781 4.320 -0.004 0.000 0.210 6 K C 0.626 177.258 176.600 0.053 0.000 1.048 6 K CA 0.229 56.537 56.287 0.035 0.000 1.167 6 K CB 1.401 33.919 32.500 0.030 0.000 0.892 6 K HN 0.176 nan 8.250 nan 0.000 0.480 7 A N -0.138 122.726 122.820 0.072 0.000 2.140 7 A HA 0.114 4.431 4.320 -0.004 0.000 0.199 7 A C 1.679 179.303 177.584 0.068 0.000 1.416 7 A CA 0.034 52.146 52.037 0.124 0.000 1.018 7 A CB 0.343 19.462 19.000 0.198 0.000 1.117 7 A HN 0.092 nan 8.150 nan 0.000 0.480 8 K N 0.462 120.887 120.400 0.042 0.000 2.167 8 K HA 0.009 4.327 4.320 -0.004 0.000 0.203 8 K C 1.941 178.508 176.600 -0.055 0.000 1.052 8 K CA 1.194 57.479 56.287 -0.004 0.000 0.956 8 K CB 0.023 32.535 32.500 0.020 0.000 0.735 8 K HN 0.380 nan 8.250 nan 0.000 0.451 9 K N 0.873 121.251 120.400 -0.036 0.000 2.103 9 K HA -0.091 4.227 4.320 -0.004 0.000 0.204 9 K C 1.847 178.400 176.600 -0.078 0.000 1.052 9 K CA 0.825 57.086 56.287 -0.044 0.000 0.945 9 K CB 0.117 32.605 32.500 -0.020 0.000 0.722 9 K HN -0.037 nan 8.250 nan 0.000 0.443 10 L N 1.309 122.479 121.223 -0.089 0.000 2.156 10 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 10 L C 2.354 179.038 176.870 -0.311 0.000 1.095 10 L CA 1.468 56.232 54.840 -0.127 0.000 0.770 10 L CB -0.330 41.705 42.059 -0.039 0.000 0.914 10 L HN 0.272 nan 8.230 nan 0.000 0.439 11 E N -0.430 119.471 120.200 -0.498 0.000 2.028 11 E HA -0.230 4.117 4.350 -0.004 0.000 0.191 11 E C 2.015 178.401 176.600 -0.357 0.000 0.988 11 E CA 1.058 56.986 56.400 -0.787 0.000 0.799 11 E CB -0.046 29.207 29.700 -0.744 0.000 0.755 11 E HN 0.449 nan 8.360 nan 0.000 0.447 12 N N 0.524 119.103 118.700 -0.201 0.000 2.060 12 N HA -0.203 4.535 4.740 -0.004 0.000 0.195 12 N C 2.135 177.589 175.510 -0.092 0.000 1.028 12 N CA 1.376 54.362 53.050 -0.106 0.000 0.861 12 N CB -0.226 38.222 38.487 -0.066 0.000 1.029 12 N HN 0.226 nan 8.380 nan 0.000 0.428 13 L N 0.516 121.677 121.223 -0.103 0.000 2.017 13 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 13 L C 2.462 179.280 176.870 -0.088 0.000 1.073 13 L CA 0.691 55.484 54.840 -0.079 0.000 0.745 13 L CB -0.474 41.542 42.059 -0.071 0.000 0.894 13 L HN 0.167 nan 8.230 nan 0.000 0.432 14 L N -0.168 120.982 121.223 -0.122 0.000 2.131 14 L HA -0.199 4.138 4.340 -0.004 0.000 0.210 14 L C 2.478 179.296 176.870 -0.087 0.000 1.092 14 L CA 1.769 56.541 54.840 -0.113 0.000 0.759 14 L CB -0.491 41.490 42.059 -0.130 0.000 0.903 14 L HN 0.105 nan 8.230 nan 0.000 0.435 15 K N -0.701 119.655 120.400 -0.074 0.000 2.025 15 K HA -0.087 4.231 4.320 -0.004 0.000 0.207 15 K C 2.053 178.654 176.600 0.003 0.000 1.049 15 K CA 1.574 57.851 56.287 -0.016 0.000 0.933 15 K CB -0.307 32.189 32.500 -0.008 0.000 0.714 15 K HN 0.358 nan 8.250 nan 0.000 0.438 16 L N 0.802 122.016 121.223 -0.014 0.000 2.131 16 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 16 L C 2.256 179.127 176.870 0.002 0.000 1.092 16 L CA 0.548 55.390 54.840 0.003 0.000 0.759 16 L CB -0.481 41.574 42.059 -0.007 0.000 0.903 16 L HN 0.101 nan 8.230 nan 0.000 0.435 17 L N -0.338 120.860 121.223 -0.041 0.000 2.012 17 L HA -0.238 4.099 4.340 -0.004 0.000 0.210 17 L C 2.581 179.388 176.870 -0.105 0.000 1.073 17 L CA 1.822 56.608 54.840 -0.089 0.000 0.748 17 L CB -0.788 41.178 42.059 -0.155 0.000 0.891 17 L HN 0.276 nan 8.230 nan 0.000 0.431 18 Q N -0.915 118.835 119.800 -0.082 0.000 2.389 18 Q HA 0.018 4.356 4.340 -0.004 0.000 0.204 18 Q C 0.831 177.026 176.000 0.325 0.000 0.944 18 Q CA -0.230 55.615 55.803 0.070 0.000 0.908 18 Q CB 0.069 28.856 28.738 0.081 0.000 1.002 18 Q HN 0.416 nan 8.270 nan 0.000 0.493 19 L N 2.705 124.035 121.223 0.178 0.000 2.615 19 L HA -0.062 4.275 4.340 -0.004 0.000 0.284 19 L C -0.339 176.639 176.870 0.179 0.000 1.237 19 L CA 0.157 55.090 54.840 0.155 0.000 0.905 19 L CB 0.319 42.434 42.059 0.094 0.000 1.149 19 L HN 0.195 nan 8.230 nan 0.000 0.499 20 N N 2.243 121.027 118.700 0.141 0.000 3.204 20 N HA 0.379 5.116 4.740 -0.004 0.000 0.285 20 N C -1.278 174.275 175.510 0.072 0.000 1.536 20 N CA -0.890 52.222 53.050 0.104 0.000 0.832 20 N CB 0.465 39.001 38.487 0.080 0.000 1.645 20 N HN 0.596 nan 8.380 nan 0.000 0.586 39 K N -0.030 120.507 120.400 0.228 0.000 2.218 39 K HA -0.133 4.184 4.320 -0.004 0.000 0.205 39 K C 1.529 178.239 176.600 0.184 0.000 1.046 39 K CA 1.649 58.037 56.287 0.167 0.000 0.933 39 K CB 0.159 32.732 32.500 0.122 0.000 0.728 39 K HN 0.182 nan 8.250 nan 0.000 0.454 40 F N -0.456 119.527 119.950 0.055 0.000 2.188 40 F HA -0.012 4.513 4.527 -0.004 0.000 0.289 40 F C 1.521 177.269 175.800 -0.087 0.000 1.082 40 F CA 0.612 58.561 58.000 -0.086 0.000 1.282 40 F CB -0.506 38.354 39.000 -0.234 0.000 1.060 40 F HN -0.056 nan 8.300 nan 0.000 0.493 41 W N 1.285 122.399 121.300 -0.311 0.000 2.611 41 W HA 0.033 4.691 4.660 -0.004 0.000 0.251 41 W C 2.290 178.677 176.519 -0.219 0.000 1.265 41 W CA 0.578 57.669 57.345 -0.423 0.000 1.295 41 W CB -0.255 29.080 29.460 -0.209 0.000 1.129 41 W HN -0.072 nan 8.180 nan 0.000 0.630 42 R N -0.573 119.985 120.500 0.098 0.000 2.148 42 R HA -0.082 4.255 4.340 -0.004 0.000 0.227 42 R C 1.989 178.285 176.300 -0.007 0.000 1.103 42 R CA 1.636 57.781 56.100 0.074 0.000 0.983 42 R CB -0.741 29.621 30.300 0.103 0.000 0.874 42 R HN 0.119 nan 8.270 nan 0.000 0.451 43 T N -1.561 112.942 114.554 -0.084 0.000 3.278 43 T HA 0.148 4.496 4.350 -0.004 0.000 0.251 43 T C 0.293 174.907 174.700 -0.143 0.000 1.039 43 T CA -0.275 61.771 62.100 -0.090 0.000 0.935 43 T CB 0.278 69.113 68.868 -0.056 0.000 1.034 43 T HN -0.143 nan 8.240 nan 0.000 0.575 44 Q N 2.003 121.711 119.800 -0.153 0.000 2.348 44 Q HA 0.432 4.769 4.340 -0.004 0.000 0.271 44 Q C -2.814 173.129 176.000 -0.095 0.000 1.067 44 Q CA -2.421 53.306 55.803 -0.127 0.000 0.839 44 Q CB 2.067 30.731 28.738 -0.124 0.000 1.354 44 Q HN 0.106 nan 8.270 nan 0.000 0.447 45 P HA 0.200 nan 4.420 nan 0.000 0.232 45 P C -0.786 176.315 177.300 -0.331 0.000 1.814 45 P CA -0.027 62.910 63.100 -0.272 0.000 1.085 45 P CB 0.052 31.549 31.700 -0.339 0.000 1.901 46 V N 0.974 120.808 119.914 -0.134 0.000 3.074 46 V HA 0.420 4.538 4.120 -0.004 0.000 0.314 46 V C 0.705 176.753 176.094 -0.077 0.000 1.117 46 V CA -1.387 60.874 62.300 -0.065 0.000 1.014 46 V CB 2.218 34.063 31.823 0.037 0.000 1.057 46 V HN 0.182 nan 8.190 nan 0.000 0.438 47 K N 0.885 121.242 120.400 -0.072 0.000 2.397 47 K HA 0.045 4.363 4.320 -0.004 0.000 0.265 47 K C -0.631 175.869 176.600 -0.166 0.000 0.982 47 K CA 0.020 56.249 56.287 -0.097 0.000 0.931 47 K CB 0.457 32.908 32.500 -0.081 0.000 0.943 47 K HN 0.839 nan 8.250 nan 0.000 0.501 48 D N 1.263 121.582 120.400 -0.135 0.000 2.268 48 D HA 0.148 4.785 4.640 -0.004 0.000 0.249 48 D C 0.845 177.066 176.300 -0.133 0.000 1.008 48 D CA -0.438 53.471 54.000 -0.152 0.000 0.939 48 D CB 0.765 41.542 40.800 -0.039 0.000 1.170 48 D HN 0.425 nan 8.370 nan 0.000 0.468 49 F N 0.205 120.163 119.950 0.014 0.000 2.216 49 F HA -0.156 4.368 4.527 -0.004 0.000 0.300 49 F C 2.022 177.824 175.800 0.003 0.000 1.085 49 F CA 0.916 58.920 58.000 0.008 0.000 1.326 49 F CB 0.258 39.270 39.000 0.020 0.000 1.027 49 F HN 0.377 nan 8.300 nan 0.000 0.497 50 D N -0.283 120.224 120.400 0.177 0.000 2.369 50 D HA -0.043 4.594 4.640 -0.004 0.000 0.211 50 D C 0.230 176.562 176.300 0.052 0.000 1.077 50 D CA 0.031 54.091 54.000 0.101 0.000 0.842 50 D CB -0.656 40.197 40.800 0.087 0.000 0.947 50 D HN 0.292 nan 8.370 nan 0.000 0.509 51 E N 1.130 121.351 120.200 0.034 0.000 2.299 51 E HA 0.091 4.439 4.350 -0.004 0.000 0.272 51 E C -0.715 175.886 176.600 0.002 0.000 1.043 51 E CA -0.403 56.001 56.400 0.006 0.000 0.895 51 E CB 0.599 30.289 29.700 -0.017 0.000 1.011 51 E HN -0.196 nan 8.360 nan 0.000 0.432 52 K N 3.778 124.177 120.400 -0.001 0.000 2.281 52 K HA 0.234 4.552 4.320 -0.004 0.000 0.272 52 K C -1.404 175.188 176.600 -0.014 0.000 1.048 52 K CA -0.544 55.741 56.287 -0.004 0.000 0.898 52 K CB 1.128 33.628 32.500 -0.001 0.000 1.128 52 K HN 0.217 nan 8.250 nan 0.000 0.460 53 V N 4.987 124.890 119.914 -0.018 0.000 2.539 53 V HA 0.279 4.397 4.120 -0.004 0.000 0.292 53 V C 0.581 176.660 176.094 -0.024 0.000 1.045 53 V CA -0.472 61.812 62.300 -0.027 0.000 0.945 53 V CB 1.459 33.264 31.823 -0.030 0.000 0.993 53 V HN 0.653 nan 8.190 nan 0.000 0.464 54 V N 1.764 121.660 119.914 -0.030 0.000 3.161 54 V HA 0.208 4.326 4.120 -0.004 0.000 0.221 54 V C 0.844 176.919 176.094 -0.033 0.000 1.296 54 V CA 0.087 62.372 62.300 -0.026 0.000 1.306 54 V CB 0.097 31.907 31.823 -0.023 0.000 1.171 54 V HN 0.864 nan 8.190 nan 0.000 0.513 55 E N 2.327 122.501 120.200 -0.043 0.000 2.104 55 E HA 0.105 4.452 4.350 -0.004 0.000 0.278 55 E C -0.506 176.041 176.600 -0.088 0.000 1.127 55 E CA -0.047 56.321 56.400 -0.055 0.000 0.897 55 E CB 0.333 30.001 29.700 -0.054 0.000 1.043 55 E HN 0.520 nan 8.360 nan 0.000 0.410 56 E N 2.426 122.577 120.200 -0.082 0.000 2.313 56 E HA 0.495 4.843 4.350 -0.004 0.000 0.276 56 E C 0.061 176.502 176.600 -0.266 0.000 1.031 56 E CA -0.250 56.066 56.400 -0.140 0.000 0.857 56 E CB 1.550 31.251 29.700 0.002 0.000 1.040 56 E HN 0.712 nan 8.360 nan 0.000 0.408 57 G N 2.881 111.284 108.800 -0.660 0.000 2.315 57 G HA2 0.155 4.112 3.960 -0.004 0.000 0.294 57 G HA3 0.155 4.112 3.960 -0.004 0.000 0.294 57 G C -3.104 171.305 174.900 -0.819 0.000 1.300 57 G CA -1.040 43.633 45.100 -0.712 0.000 0.843 57 G HN 0.266 nan 8.290 nan 0.000 0.527 58 P HA 0.444 nan 4.420 nan 0.000 0.272 58 P C 0.627 177.903 177.300 -0.040 0.000 1.223 58 P CA -0.406 62.691 63.100 -0.005 0.000 0.784 58 P CB 1.041 32.902 31.700 0.268 0.000 0.923 59 I N -0.453 120.124 120.570 0.011 0.000 2.364 59 I HA 0.008 4.176 4.170 -0.004 0.000 0.241 59 I C 0.628 176.742 176.117 -0.004 0.000 1.082 59 I CA 0.914 62.194 61.300 -0.033 0.000 1.401 59 I CB -0.280 37.680 38.000 -0.066 0.000 1.126 59 I HN 0.264 nan 8.210 nan 0.000 0.429 60 D N 2.074 122.487 120.400 0.023 0.000 2.360 60 D HA 0.087 4.724 4.640 -0.004 0.000 0.242 60 D C -0.108 176.242 176.300 0.083 0.000 1.184 60 D CA -0.144 53.885 54.000 0.048 0.000 0.930 60 D CB 0.518 41.356 40.800 0.063 0.000 1.161 60 D HN 0.146 nan 8.370 nan 0.000 0.447 61 K N 0.517 120.959 120.400 0.071 0.000 2.355 61 K HA 0.339 4.656 4.320 -0.004 0.000 0.270 61 K C -2.434 174.210 176.600 0.073 0.000 1.003 61 K CA -1.275 55.045 56.287 0.055 0.000 0.957 61 K CB -0.232 32.289 32.500 0.036 0.000 0.939 61 K HN 0.052 nan 8.250 nan 0.000 0.482 62 P HA 0.001 nan 4.420 nan 0.000 0.264 62 P C -1.121 176.122 177.300 -0.095 0.000 1.183 62 P CA 0.203 63.247 63.100 -0.093 0.000 0.763 62 P CB 0.456 32.096 31.700 -0.101 0.000 0.807 63 K N 0.507 120.751 120.400 -0.260 0.000 2.480 63 K HA 0.605 4.922 4.320 -0.004 0.000 0.258 63 K C -0.078 176.263 176.600 -0.432 0.000 0.990 63 K CA -0.808 55.397 56.287 -0.137 0.000 0.857 63 K CB 1.981 34.693 32.500 0.353 0.000 1.384 63 K HN 0.443 nan 8.250 nan 0.000 0.446 64 T N -2.592 111.865 114.554 -0.162 0.000 2.937 64 T HA 0.351 4.698 4.350 -0.004 0.000 0.283 64 T C -2.134 172.614 174.700 0.080 0.000 1.012 64 T CA -2.039 59.973 62.100 -0.146 0.000 0.997 64 T CB 1.481 70.307 68.868 -0.071 0.000 1.136 64 T HN 0.137 nan 8.240 nan 0.000 0.551 65 P HA -0.071 nan 4.420 nan 0.000 0.215 65 P C 1.508 178.889 177.300 0.135 0.000 1.153 65 P CA 0.775 63.995 63.100 0.199 0.000 0.853 65 P CB 0.036 31.810 31.700 0.123 0.000 0.788 66 E N -0.257 119.988 120.200 0.076 0.000 2.331 66 E HA -0.195 4.152 4.350 -0.004 0.000 0.199 66 E C 1.088 177.725 176.600 0.061 0.000 1.008 66 E CA 0.911 57.342 56.400 0.052 0.000 0.843 66 E CB -0.478 29.238 29.700 0.027 0.000 0.761 66 E HN 0.307 nan 8.360 nan 0.000 0.507 67 D N -0.178 120.278 120.400 0.094 0.000 2.312 67 D HA -0.049 4.588 4.640 -0.004 0.000 0.211 67 D C 0.373 176.731 176.300 0.096 0.000 0.964 67 D CA 0.428 54.488 54.000 0.100 0.000 0.877 67 D CB 0.318 41.203 40.800 0.140 0.000 0.924 67 D HN 0.145 nan 8.370 nan 0.000 0.515 68 I N 0.159 120.791 120.570 0.104 0.000 2.460 68 I HA 0.043 4.210 4.170 -0.004 0.000 0.298 68 I C 0.686 176.817 176.117 0.023 0.000 0.989 68 I CA -0.380 60.953 61.300 0.054 0.000 1.173 68 I CB 1.917 39.942 38.000 0.041 0.000 1.338 68 I HN -0.305 nan 8.210 nan 0.000 0.456 69 S N 2.336 118.034 115.700 -0.003 0.000 2.587 69 S HA 0.072 4.539 4.470 -0.004 0.000 0.260 69 S C 0.591 175.178 174.600 -0.022 0.000 1.353 69 S CA -0.033 58.160 58.200 -0.012 0.000 0.995 69 S CB 0.351 63.539 63.200 -0.021 0.000 0.912 69 S HN 0.653 nan 8.310 nan 0.000 0.568 70 D N 0.015 120.402 120.400 -0.022 0.000 2.422 70 D HA 0.061 4.698 4.640 -0.004 0.000 0.218 70 D C -0.022 176.253 176.300 -0.041 0.000 1.047 70 D CA 0.180 54.162 54.000 -0.030 0.000 0.885 70 D CB 0.080 40.869 40.800 -0.019 0.000 1.035 70 D HN 0.634 nan 8.370 nan 0.000 0.502 71 K N 3.167 123.548 120.400 -0.031 0.000 2.378 71 K HA 0.198 4.516 4.320 -0.004 0.000 0.288 71 K C -2.547 174.024 176.600 -0.049 0.000 1.057 71 K CA -1.241 55.032 56.287 -0.022 0.000 0.971 71 K CB 0.459 32.958 32.500 -0.002 0.000 0.975 71 K HN -0.149 nan 8.250 nan 0.000 0.475 72 P HA 0.007 nan 4.420 nan 0.000 0.267 72 P C -0.057 177.238 177.300 -0.009 0.000 1.205 72 P CA -0.242 62.763 63.100 -0.158 0.000 0.765 72 P CB 0.513 32.096 31.700 -0.197 0.000 0.828 73 L N 6.015 127.205 121.223 -0.054 0.000 2.593 73 L HA 0.002 4.339 4.340 -0.004 0.000 0.287 73 L C -1.368 175.677 176.870 0.292 0.000 1.243 73 L CA -0.643 54.249 54.840 0.086 0.000 0.890 73 L CB -0.657 41.422 42.059 0.032 0.000 1.134 73 L HN 0.337 nan 8.230 nan 0.000 0.502 74 P HA 0.206 nan 4.420 nan 0.000 0.275 74 P C -1.136 176.240 177.300 0.127 0.000 1.228 74 P CA -0.239 62.955 63.100 0.156 0.000 0.786 74 P CB 0.893 32.642 31.700 0.082 0.000 0.927 75 L N -0.061 121.197 121.223 0.059 0.000 2.303 75 L HA 0.583 4.920 4.340 -0.004 0.000 0.256 75 L C -0.182 176.705 176.870 0.028 0.000 1.034 75 L CA -1.686 53.142 54.840 -0.021 0.000 0.832 75 L CB 0.755 42.677 42.059 -0.228 0.000 1.403 75 L HN 0.084 nan 8.230 nan 0.000 0.419 76 L N 1.554 122.829 121.223 0.086 0.000 2.516 76 L HA 0.082 4.420 4.340 -0.004 0.000 0.288 76 L C 1.049 177.976 176.870 0.095 0.000 1.246 76 L CA 0.300 55.219 54.840 0.132 0.000 0.844 76 L CB 0.560 42.754 42.059 0.224 0.000 1.106 76 L HN 0.882 nan 8.230 nan 0.000 0.509 77 S N 1.405 117.095 115.700 -0.018 0.000 2.549 77 S HA 0.470 4.937 4.470 -0.004 0.000 0.283 77 S C 0.808 175.252 174.600 -0.260 0.000 1.320 77 S CA -0.024 58.118 58.200 -0.097 0.000 1.058 77 S CB 1.078 64.230 63.200 -0.079 0.000 0.882 77 S HN 1.146 nan 8.310 nan 0.000 0.498 78 S N 1.465 117.000 115.700 -0.274 0.000 1.732 78 S HA -0.094 4.373 4.470 -0.004 0.000 0.248 78 S C 0.128 174.436 174.600 -0.487 0.000 1.076 78 S CA 0.345 58.291 58.200 -0.424 0.000 1.222 78 S CB -2.555 nan 63.200 nan 0.000 1.485 78 S HN 0.765 nan 8.310 nan 0.000 0.552 79 F N 2.292 122.152 119.950 -0.149 0.000 2.425 79 F HA 0.613 5.138 4.527 -0.004 0.000 0.331 79 F C 0.506 176.157 175.800 -0.249 0.000 1.085 79 F CA -0.191 57.681 58.000 -0.214 0.000 1.028 79 F CB 1.508 40.336 39.000 -0.286 0.000 1.177 79 F HN 0.432 nan 8.300 nan 0.000 0.487 80 E N 1.068 121.243 120.200 -0.042 0.000 2.340 80 E HA 0.353 4.701 4.350 -0.004 0.000 0.273 80 E C -1.904 174.604 176.600 -0.154 0.000 0.891 80 E CA -1.063 55.269 56.400 -0.113 0.000 0.757 80 E CB 1.396 31.090 29.700 -0.009 0.000 1.231 80 E HN 0.524 nan 8.360 nan 0.000 0.439 81 W N 1.595 122.918 121.300 0.039 0.000 2.150 81 W HA 0.394 5.051 4.660 -0.004 0.000 0.341 81 W C 0.200 176.737 176.519 0.031 0.000 1.276 81 W CA -0.163 57.195 57.345 0.023 0.000 1.238 81 W CB 0.950 30.414 29.460 0.006 0.000 1.128 81 W HN 0.719 nan 8.180 nan 0.000 0.581 82 C N -0.430 119.066 119.300 0.328 0.000 3.082 82 C HA 0.759 5.216 4.460 -0.004 0.000 0.324 82 C C -0.592 174.519 174.990 0.202 0.000 1.210 82 C CA -1.134 58.006 59.018 0.203 0.000 1.366 82 C CB 1.247 29.072 27.740 0.142 0.000 1.756 82 C HN 0.513 nan 8.230 nan 0.000 0.485 83 S N 2.757 118.549 115.700 0.154 0.000 2.594 83 S HA 0.483 4.950 4.470 -0.004 0.000 0.322 83 S C -0.026 174.675 174.600 0.168 0.000 1.085 83 S CA -0.357 57.938 58.200 0.159 0.000 1.116 83 S CB 0.260 63.523 63.200 0.105 0.000 0.979 83 S HN 0.654 nan 8.310 nan 0.000 0.465 84 I N 3.373 124.072 120.570 0.216 0.000 2.664 84 I HA 0.022 4.189 4.170 -0.004 0.000 0.284 84 I C 0.672 176.905 176.117 0.194 0.000 1.154 84 I CA 0.020 61.415 61.300 0.159 0.000 1.402 84 I CB -0.321 37.748 38.000 0.114 0.000 1.395 84 I HN 0.539 nan 8.210 nan 0.000 0.545 85 D N 6.987 127.471 120.400 0.140 0.000 2.344 85 D HA 0.079 4.716 4.640 -0.004 0.000 0.253 85 D C 1.135 177.491 176.300 0.093 0.000 1.255 85 D CA -0.174 53.931 54.000 0.175 0.000 0.894 85 D CB 1.201 42.078 40.800 0.130 0.000 1.067 85 D HN 0.300 nan 8.370 nan 0.000 0.492 86 V N 3.829 123.782 119.914 0.065 0.000 2.392 86 V HA -0.223 3.895 4.120 -0.004 0.000 0.249 86 V C 1.648 177.700 176.094 -0.069 0.000 1.059 86 V CA 1.665 63.890 62.300 -0.126 0.000 1.051 86 V CB -0.272 31.309 31.823 -0.402 0.000 0.658 86 V HN 0.584 nan 8.190 nan 0.000 0.455 87 D N -0.382 120.020 120.400 0.004 0.000 2.312 87 D HA -0.056 4.582 4.640 -0.004 0.000 0.211 87 D C 1.146 177.468 176.300 0.038 0.000 0.964 87 D CA 0.335 54.354 54.000 0.032 0.000 0.877 87 D CB -0.313 40.542 40.800 0.092 0.000 0.924 87 D HN 0.381 nan 8.370 nan 0.000 0.515 88 N N 1.605 120.326 118.700 0.036 0.000 2.402 88 N HA -0.051 4.687 4.740 -0.004 0.000 0.259 88 N C 1.158 176.671 175.510 0.004 0.000 1.167 88 N CA 0.049 53.113 53.050 0.023 0.000 0.949 88 N CB 1.021 39.522 38.487 0.023 0.000 1.212 88 N HN -0.016 nan 8.380 nan 0.000 0.493 89 K N 4.090 124.499 120.400 0.016 0.000 2.059 89 K HA -0.184 4.133 4.320 -0.004 0.000 0.212 89 K C 1.380 177.973 176.600 -0.012 0.000 1.050 89 K CA 1.542 57.843 56.287 0.022 0.000 0.927 89 K CB 0.143 32.663 32.500 0.034 0.000 0.714 89 K HN 0.418 nan 8.250 nan 0.000 0.447 90 K N -0.043 120.343 120.400 -0.023 0.000 2.209 90 K HA -0.151 4.166 4.320 -0.004 0.000 0.204 90 K C 2.297 178.839 176.600 -0.096 0.000 1.048 90 K CA 1.535 57.791 56.287 -0.052 0.000 0.940 90 K CB 0.048 32.529 32.500 -0.031 0.000 0.729 90 K HN 0.356 nan 8.250 nan 0.000 0.451 91 Q N 0.006 119.755 119.800 -0.084 0.000 2.204 91 Q HA -0.037 4.300 4.340 -0.004 0.000 0.198 91 Q C 1.903 177.787 176.000 -0.192 0.000 0.946 91 Q CA 0.398 56.137 55.803 -0.108 0.000 0.859 91 Q CB 0.160 28.868 28.738 -0.050 0.000 0.946 91 Q HN 0.100 nan 8.270 nan 0.000 0.474 92 L N 1.226 122.342 121.223 -0.178 0.000 2.141 92 L HA -0.145 4.193 4.340 -0.004 0.000 0.209 92 L C 2.028 178.578 176.870 -0.534 0.000 1.094 92 L CA 1.714 56.420 54.840 -0.224 0.000 0.763 92 L CB -0.264 41.784 42.059 -0.018 0.000 0.908 92 L HN 0.202 nan 8.230 nan 0.000 0.437 93 E N -0.744 119.063 120.200 -0.655 0.000 2.077 93 E HA -0.249 4.099 4.350 -0.004 0.000 0.193 93 E C 1.633 177.720 176.600 -0.855 0.000 0.989 93 E CA 1.337 57.001 56.400 -1.228 0.000 0.800 93 E CB 0.064 29.442 29.700 -0.538 0.000 0.746 93 E HN 0.497 nan 8.360 nan 0.000 0.452 94 D N 0.002 120.128 120.400 -0.456 0.000 2.116 94 D HA -0.178 4.460 4.640 -0.004 0.000 0.193 94 D C 1.987 178.095 176.300 -0.320 0.000 0.998 94 D CA 1.050 54.873 54.000 -0.295 0.000 0.836 94 D CB -0.363 40.325 40.800 -0.188 0.000 0.951 94 D HN 0.075 nan 8.370 nan 0.000 0.449 95 V N 0.969 120.622 119.914 -0.434 0.000 2.261 95 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 95 V C 2.202 178.092 176.094 -0.340 0.000 1.047 95 V CA 1.945 63.920 62.300 -0.542 0.000 1.015 95 V CB -0.626 30.633 31.823 -0.939 0.000 0.642 95 V HN 0.246 nan 8.190 nan 0.000 0.446 96 F N -0.987 118.879 119.950 -0.140 0.000 2.710 96 F HA 0.130 4.654 4.527 -0.005 0.000 0.298 96 F C 1.882 177.740 175.800 0.097 0.000 1.137 96 F CA 0.426 58.484 58.000 0.096 0.000 1.444 96 F CB -1.461 37.744 39.000 0.342 0.000 1.111 96 F HN -0.048 nan 8.300 nan 0.000 0.580 97 V N 1.012 120.941 119.914 0.024 0.000 2.379 97 V HA -0.227 3.890 4.120 -0.004 0.000 0.245 97 V C 2.528 178.687 176.094 0.109 0.000 1.044 97 V CA 1.653 64.010 62.300 0.096 0.000 1.036 97 V CB -0.627 31.186 31.823 -0.017 0.000 0.664 97 V HN 0.491 nan 8.190 nan 0.000 0.453 98 L N -0.086 121.169 121.223 0.053 0.000 1.971 98 L HA -0.204 4.133 4.340 -0.004 0.000 0.215 98 L C 2.247 179.207 176.870 0.150 0.000 1.072 98 L CA 2.141 57.038 54.840 0.094 0.000 0.758 98 L CB -0.492 41.595 42.059 0.048 0.000 0.889 98 L HN 0.200 nan 8.230 nan 0.000 0.433 99 L N -0.582 120.742 121.223 0.169 0.000 2.027 99 L HA -0.191 4.146 4.340 -0.004 0.000 0.206 99 L C 2.154 179.224 176.870 0.334 0.000 1.074 99 L CA 1.310 56.321 54.840 0.285 0.000 0.745 99 L CB -0.994 41.142 42.059 0.128 0.000 0.898 99 L HN 0.337 nan 8.230 nan 0.000 0.433 100 N N 0.207 119.104 118.700 0.328 0.000 2.588 100 N HA -0.171 4.567 4.740 -0.004 0.000 0.190 100 N C 1.271 176.893 175.510 0.186 0.000 1.094 100 N CA 1.039 54.262 53.050 0.288 0.000 0.921 100 N CB -0.037 38.619 38.487 0.281 0.000 0.959 100 N HN 0.523 nan 8.380 nan 0.000 0.448 101 E N -1.590 118.706 120.200 0.159 0.000 2.508 101 E HA 0.239 4.586 4.350 -0.004 0.000 0.217 101 E C 0.523 177.144 176.600 0.036 0.000 0.896 101 E CA -0.067 56.382 56.400 0.081 0.000 1.118 101 E CB 0.489 30.231 29.700 0.070 0.000 1.133 101 E HN 0.292 nan 8.360 nan 0.000 0.526 102 N N -0.516 118.231 118.700 0.078 0.000 2.193 102 N HA 0.019 4.757 4.740 -0.004 0.000 0.210 102 N C 0.835 176.398 175.510 0.089 0.000 1.215 102 N CA 0.060 53.119 53.050 0.016 0.000 0.901 102 N CB 0.479 38.931 38.487 -0.059 0.000 1.060 102 N HN 0.047 nan 8.380 nan 0.000 0.508 103 Y N 2.279 122.622 120.300 0.073 0.000 2.293 103 Y HA -0.019 4.528 4.550 -0.004 0.000 0.291 103 Y C 0.898 176.882 175.900 0.140 0.000 1.137 103 Y CA 0.835 58.991 58.100 0.092 0.000 1.202 103 Y CB 0.317 38.817 38.460 0.067 0.000 0.990 103 Y HN -0.272 nan 8.280 nan 0.000 0.537 104 V N 2.071 122.141 119.914 0.260 0.000 2.498 104 V HA 0.000 4.118 4.120 -0.004 0.000 0.279 104 V C 0.918 177.014 176.094 0.004 0.000 1.048 104 V CA -0.544 61.823 62.300 0.112 0.000 0.967 104 V CB 1.439 33.161 31.823 -0.168 0.000 0.988 104 V HN 0.272 nan 8.190 nan 0.000 0.473 105 E N 2.491 122.701 120.200 0.016 0.000 2.028 105 E HA -0.129 4.219 4.350 -0.004 0.000 0.191 105 E C 0.551 177.131 176.600 -0.033 0.000 0.988 105 E CA 0.886 57.285 56.400 -0.003 0.000 0.799 105 E CB 0.027 29.745 29.700 0.029 0.000 0.755 105 E HN 0.795 nan 8.360 nan 0.000 0.447 106 D N 0.409 120.778 120.400 -0.051 0.000 2.325 106 D HA 0.034 4.671 4.640 -0.004 0.000 0.251 106 D C 0.903 177.132 176.300 -0.119 0.000 1.196 106 D CA 0.019 53.979 54.000 -0.067 0.000 0.866 106 D CB 0.827 41.598 40.800 -0.048 0.000 1.101 106 D HN -0.132 nan 8.370 nan 0.000 0.476 107 R N 2.433 122.882 120.500 -0.085 0.000 2.115 107 R HA -0.055 4.282 4.340 -0.004 0.000 0.230 107 R C 0.257 176.502 176.300 -0.092 0.000 1.111 107 R CA 0.980 57.026 56.100 -0.090 0.000 0.976 107 R CB 0.298 30.564 30.300 -0.057 0.000 0.870 107 R HN 0.481 nan 8.270 nan 0.000 0.445 108 D N -0.017 120.342 120.400 -0.069 0.000 2.325 108 D HA 0.049 4.686 4.640 -0.004 0.000 0.234 108 D C 0.811 177.081 176.300 -0.050 0.000 1.122 108 D CA 0.278 54.249 54.000 -0.048 0.000 0.850 108 D CB 0.766 41.551 40.800 -0.025 0.000 0.921 108 D HN 0.286 nan 8.370 nan 0.000 0.513 109 A N 0.314 123.066 122.820 -0.113 0.000 2.121 109 A HA 0.212 4.529 4.320 -0.004 0.000 0.218 109 A C 1.997 179.602 177.584 0.036 0.000 1.154 109 A CA 1.150 53.125 52.037 -0.102 0.000 0.679 109 A CB -0.334 18.435 19.000 -0.384 0.000 0.795 109 A HN 0.311 nan 8.150 nan 0.000 0.458 110 G N -2.042 106.753 108.800 -0.009 0.000 2.162 110 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.260 110 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.260 110 G C 0.070 175.105 174.900 0.225 0.000 0.976 110 G CA 0.691 45.852 45.100 0.101 0.000 0.655 110 G HN 1.665 nan 8.290 nan 0.000 0.533 111 F N -1.484 118.491 119.950 0.041 0.000 2.631 111 F HA 0.893 5.417 4.527 -0.005 0.000 0.308 111 F C -0.499 175.222 175.800 -0.132 0.000 1.097 111 F CA -1.906 56.102 58.000 0.013 0.000 0.952 111 F CB 1.175 40.309 39.000 0.222 0.000 1.307 111 F HN 0.102 nan 8.300 nan 0.000 0.450 112 R N 1.696 122.099 120.500 -0.162 0.000 2.808 112 R HA 0.472 4.810 4.340 -0.004 0.000 0.272 112 R C -1.660 174.360 176.300 -0.466 0.000 0.995 112 R CA -1.005 54.930 56.100 -0.275 0.000 0.917 112 R CB 2.334 32.575 30.300 -0.098 0.000 1.217 112 R HN 0.656 nan 8.270 nan 0.000 0.471 113 F N 1.083 120.760 119.950 -0.455 0.000 2.506 113 F HA 0.041 4.565 4.527 -0.004 0.000 0.351 113 F C 1.266 176.908 175.800 -0.264 0.000 1.136 113 F CA 0.737 58.456 58.000 -0.467 0.000 1.298 113 F CB 0.445 39.241 39.000 -0.339 0.000 1.145 113 F HN 0.453 nan 8.300 nan 0.000 0.593 114 N N 2.795 121.431 118.700 -0.107 0.000 2.757 114 N HA 0.173 4.910 4.740 -0.004 0.000 0.296 114 N C -1.465 173.904 175.510 -0.236 0.000 1.874 114 N CA -0.417 52.575 53.050 -0.097 0.000 0.885 114 N CB 0.111 38.567 38.487 -0.052 0.000 1.242 114 N HN 0.453 nan 8.380 nan 0.000 0.488 115 Y N 0.989 121.183 120.300 -0.177 0.000 2.544 115 Y HA 0.030 4.577 4.550 -0.004 0.000 0.330 115 Y C 1.442 177.032 175.900 -0.517 0.000 1.136 115 Y CA -0.038 57.803 58.100 -0.431 0.000 1.417 115 Y CB 0.555 38.747 38.460 -0.447 0.000 1.229 115 Y HN 0.184 nan 8.280 nan 0.000 0.532 116 T N -0.439 113.895 114.554 -0.367 0.000 2.945 116 T HA 0.263 4.611 4.350 -0.004 0.000 0.286 116 T C 0.928 175.383 174.700 -0.408 0.000 1.025 116 T CA -1.177 60.599 62.100 -0.540 0.000 1.039 116 T CB 1.586 70.296 68.868 -0.264 0.000 1.068 116 T HN 0.707 nan 8.240 nan 0.000 0.497 117 K N 0.665 120.804 120.400 -0.435 0.000 2.211 117 K HA -0.198 4.120 4.320 -0.004 0.000 0.204 117 K C 1.321 177.967 176.600 0.077 0.000 1.047 117 K CA 1.539 57.866 56.287 0.067 0.000 0.935 117 K CB -0.284 32.357 32.500 0.236 0.000 0.728 117 K HN 0.571 nan 8.250 nan 0.000 0.452 118 E N 0.774 120.984 120.200 0.016 0.000 2.072 118 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 118 E C 1.618 178.272 176.600 0.090 0.000 0.985 118 E CA 1.068 57.492 56.400 0.039 0.000 0.801 118 E CB -0.326 29.379 29.700 0.010 0.000 0.750 118 E HN 0.389 nan 8.360 nan 0.000 0.452 119 F N -0.174 119.736 119.950 -0.067 0.000 2.075 119 F HA -0.124 4.401 4.527 -0.003 0.000 0.297 119 F C 1.726 177.559 175.800 0.056 0.000 1.113 119 F CA 1.434 59.413 58.000 -0.035 0.000 1.218 119 F CB -0.351 38.534 39.000 -0.191 0.000 0.984 119 F HN 0.007 nan 8.300 nan 0.000 0.472 120 F N 0.161 120.142 119.950 0.051 0.000 2.365 120 F HA -0.161 4.364 4.527 -0.004 0.000 0.300 120 F C 2.104 177.791 175.800 -0.188 0.000 1.090 120 F CA 0.875 58.784 58.000 -0.152 0.000 1.408 120 F CB -0.538 38.404 39.000 -0.096 0.000 1.060 120 F HN 0.094 nan 8.300 nan 0.000 0.534 121 N N -0.550 118.195 118.700 0.077 0.000 2.331 121 N HA -0.215 4.522 4.740 -0.004 0.000 0.180 121 N C 1.508 177.032 175.510 0.023 0.000 1.019 121 N CA 1.020 54.070 53.050 -0.000 0.000 0.881 121 N CB -0.253 38.253 38.487 0.032 0.000 0.972 121 N HN 0.407 nan 8.380 nan 0.000 0.435 122 W N 0.221 121.416 121.300 -0.177 0.000 2.525 122 W HA 0.342 5.000 4.660 -0.004 0.000 0.288 122 W C 1.922 178.369 176.519 -0.121 0.000 1.200 122 W CA 1.163 58.392 57.345 -0.193 0.000 1.349 122 W CB -0.460 28.831 29.460 -0.281 0.000 1.102 122 W HN 0.030 nan 8.180 nan 0.000 0.558 123 A N -0.023 122.511 122.820 -0.477 0.000 1.997 123 A HA 0.138 4.456 4.320 -0.004 0.000 0.212 123 A C 1.817 179.275 177.584 -0.210 0.000 1.178 123 A CA 0.927 52.573 52.037 -0.652 0.000 0.698 123 A CB -0.625 18.006 19.000 -0.614 0.000 0.842 123 A HN 0.284 nan 8.150 nan 0.000 0.458 124 L N -0.845 120.300 121.223 -0.130 0.000 2.592 124 L HA 0.149 4.487 4.340 -0.004 0.000 0.227 124 L C 0.908 177.635 176.870 -0.239 0.000 1.127 124 L CA 0.319 55.100 54.840 -0.098 0.000 0.884 124 L CB 0.154 41.994 42.059 -0.365 0.000 1.065 124 L HN 0.096 nan 8.230 nan 0.000 0.457 125 K N 0.126 120.326 120.400 -0.334 0.000 2.699 125 K HA 0.196 4.514 4.320 -0.004 0.000 0.210 125 K C 0.335 176.686 176.600 -0.415 0.000 1.076 125 K CA -0.048 55.857 56.287 -0.637 0.000 1.109 125 K CB 0.915 33.090 32.500 -0.542 0.000 0.862 125 K HN -0.033 nan 8.250 nan 0.000 0.470 126 S N 2.325 117.917 115.700 -0.179 0.000 2.568 126 S HA 0.139 4.607 4.470 -0.004 0.000 0.282 126 S C -2.417 172.141 174.600 -0.070 0.000 1.338 126 S CA -0.892 57.185 58.200 -0.205 0.000 1.045 126 S CB 0.402 63.586 63.200 -0.027 0.000 0.873 126 S HN 0.027 nan 8.310 nan 0.000 0.516 127 P HA 0.136 nan 4.420 nan 0.000 0.263 127 P C 0.706 178.053 177.300 0.079 0.000 1.175 127 P CA 1.298 64.394 63.100 -0.006 0.000 0.761 127 P CB 0.100 31.779 31.700 -0.033 0.000 0.794 128 G N 1.642 110.479 108.800 0.063 0.000 2.143 128 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.249 128 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.249 128 G C 0.100 174.994 174.900 -0.010 0.000 0.981 128 G CA -0.165 44.926 45.100 -0.014 0.000 0.665 128 G HN 0.654 nan 8.290 nan 0.000 0.528 129 W N 0.163 121.444 121.300 -0.032 0.000 2.123 129 W HA 0.713 5.371 4.660 -0.004 0.000 0.351 129 W C -0.072 176.359 176.519 -0.146 0.000 1.292 129 W CA -0.045 57.305 57.345 0.008 0.000 1.263 129 W CB 0.403 29.938 29.460 0.125 0.000 1.165 129 W HN 0.261 nan 8.180 nan 0.000 0.590 130 K N 2.168 122.455 120.400 -0.188 0.000 2.507 130 K HA 0.184 4.501 4.320 -0.004 0.000 0.251 130 K C 0.821 177.283 176.600 -0.230 0.000 0.943 130 K CA -0.589 55.366 56.287 -0.553 0.000 0.794 130 K CB 1.718 33.557 32.500 -1.102 0.000 1.188 130 K HN 0.487 nan 8.250 nan 0.000 0.428 131 K N 1.457 121.815 120.400 -0.069 0.000 2.288 131 K HA -0.037 4.280 4.320 -0.004 0.000 0.201 131 K C 0.118 176.773 176.600 0.091 0.000 1.048 131 K CA 1.268 57.713 56.287 0.264 0.000 0.956 131 K CB 0.170 32.872 32.500 0.337 0.000 0.746 131 K HN 0.432 nan 8.250 nan 0.000 0.461 132 D N -0.119 120.232 120.400 -0.081 0.000 2.371 132 D HA -0.085 4.553 4.640 -0.004 0.000 0.221 132 D C 0.642 176.988 176.300 0.076 0.000 0.986 132 D CA 0.590 54.558 54.000 -0.054 0.000 0.899 132 D CB 0.011 40.717 40.800 -0.157 0.000 0.902 132 D HN 0.404 nan 8.370 nan 0.000 0.530 133 W N 0.199 121.381 121.300 -0.196 0.000 2.808 133 W HA 0.071 4.728 4.660 -0.004 0.000 0.266 133 W C 0.566 176.941 176.519 -0.242 0.000 1.247 133 W CA -0.064 57.129 57.345 -0.253 0.000 1.440 133 W CB -0.432 28.856 29.460 -0.286 0.000 1.040 133 W HN 0.034 nan 8.180 nan 0.000 0.606 134 H N 1.105 120.347 119.070 0.286 0.000 3.198 134 H HA 0.213 4.766 4.556 -0.004 0.000 0.255 134 H C 0.386 175.841 175.328 0.212 0.000 1.729 134 H CA 0.183 56.379 56.048 0.246 0.000 1.495 134 H CB -0.686 29.290 29.762 0.356 0.000 1.807 134 H HN -0.090 nan 8.280 nan 0.000 0.554 135 I N 0.799 121.415 120.570 0.077 0.000 2.764 135 I HA 0.399 4.567 4.170 -0.004 0.000 0.294 135 I C 1.135 177.372 176.117 0.200 0.000 1.045 135 I CA -0.033 61.325 61.300 0.097 0.000 1.340 135 I CB 1.515 39.497 38.000 -0.029 0.000 1.436 135 I HN 0.492 nan 8.210 nan 0.000 0.567 136 G N 2.823 111.806 108.800 0.305 0.000 2.649 136 G HA2 0.604 4.562 3.960 -0.004 0.000 0.290 136 G HA3 0.604 4.562 3.960 -0.004 0.000 0.290 136 G C -1.938 173.109 174.900 0.246 0.000 1.426 136 G CA -0.375 44.908 45.100 0.306 0.000 0.794 136 G HN 0.341 nan 8.290 nan 0.000 0.483 137 V N 0.625 120.580 119.914 0.068 0.000 2.531 137 V HA 0.619 4.737 4.120 -0.004 0.000 0.301 137 V C -0.108 175.963 176.094 -0.038 0.000 1.034 137 V CA -0.752 61.468 62.300 -0.132 0.000 0.865 137 V CB 1.625 33.197 31.823 -0.417 0.000 0.995 137 V HN 0.734 nan 8.190 nan 0.000 0.424 138 R N 2.540 123.043 120.500 0.005 0.000 2.778 138 R HA 0.691 5.029 4.340 -0.004 0.000 0.277 138 R C -1.190 175.187 176.300 0.128 0.000 0.977 138 R CA -0.906 55.227 56.100 0.055 0.000 0.950 138 R CB 2.455 32.774 30.300 0.032 0.000 1.165 138 R HN 0.494 nan 8.270 nan 0.000 0.474 139 V N 3.948 123.918 119.914 0.093 0.000 2.387 139 V HA 0.002 4.120 4.120 -0.004 0.000 0.260 139 V C 1.365 177.418 176.094 -0.068 0.000 1.054 139 V CA 0.047 62.336 62.300 -0.019 0.000 0.967 139 V CB 0.537 32.313 31.823 -0.078 0.000 1.036 139 V HN 0.764 nan 8.190 nan 0.000 0.481 140 K N 2.915 123.260 120.400 -0.091 0.000 2.056 140 K HA -0.326 3.992 4.320 -0.004 0.000 0.225 140 K C 2.037 178.601 176.600 -0.061 0.000 1.053 140 K CA 2.625 58.871 56.287 -0.069 0.000 0.966 140 K CB -0.052 32.396 32.500 -0.086 0.000 0.735 140 K HN 0.784 nan 8.250 nan 0.000 0.455 141 E N -0.555 119.598 120.200 -0.079 0.000 2.072 141 E HA -0.153 4.195 4.350 -0.004 0.000 0.191 141 E C 1.949 178.519 176.600 -0.051 0.000 0.985 141 E CA 1.788 58.150 56.400 -0.062 0.000 0.801 141 E CB 0.120 29.778 29.700 -0.071 0.000 0.750 141 E HN 0.541 nan 8.360 nan 0.000 0.452 142 T N -2.110 112.410 114.554 -0.057 0.000 2.896 142 T HA -0.062 4.285 4.350 -0.004 0.000 0.263 142 T C 1.013 175.692 174.700 -0.035 0.000 1.050 142 T CA 0.712 62.784 62.100 -0.046 0.000 1.140 142 T CB 0.226 69.062 68.868 -0.053 0.000 0.877 142 T HN 0.075 nan 8.240 nan 0.000 0.457 143 Q N -0.809 118.972 119.800 -0.031 0.000 2.342 143 Q HA -0.146 4.191 4.340 -0.004 0.000 0.196 143 Q C 0.187 176.176 176.000 -0.018 0.000 0.629 143 Q CA 1.130 56.922 55.803 -0.019 0.000 1.365 143 Q CB -1.691 27.037 28.738 -0.016 0.000 1.406 143 Q HN 0.708 nan 8.270 nan 0.000 0.840 144 K N 1.798 122.182 120.400 -0.028 0.000 2.466 144 K HA 0.152 4.469 4.320 -0.004 0.000 0.278 144 K C -0.202 176.389 176.600 -0.016 0.000 1.048 144 K CA 0.038 56.306 56.287 -0.032 0.000 1.088 144 K CB 0.043 32.510 32.500 -0.055 0.000 0.884 144 K HN 0.138 nan 8.250 nan 0.000 0.478 145 L N 6.082 127.297 121.223 -0.014 0.000 2.410 145 L HA 0.125 4.463 4.340 -0.004 0.000 0.273 145 L C 0.481 177.361 176.870 0.017 0.000 1.152 145 L CA 0.501 55.345 54.840 0.006 0.000 0.855 145 L CB 1.240 43.294 42.059 -0.010 0.000 1.129 145 L HN 0.671 nan 8.230 nan 0.000 0.463 146 V N 1.689 121.618 119.914 0.025 0.000 3.451 146 V HA 0.789 4.906 4.120 -0.004 0.000 0.288 146 V C 0.276 176.397 176.094 0.046 0.000 1.502 146 V CA 0.403 62.724 62.300 0.034 0.000 1.026 146 V CB -0.296 31.528 31.823 0.001 0.000 0.840 146 V HN 0.882 nan 8.190 nan 0.000 0.437 147 A N 0.135 122.980 122.820 0.041 0.000 2.594 147 A HA 0.877 5.194 4.320 -0.004 0.000 0.295 147 A C -1.812 175.895 177.584 0.206 0.000 1.071 147 A CA -0.479 51.596 52.037 0.063 0.000 0.685 147 A CB 2.546 21.504 19.000 -0.071 0.000 1.285 147 A HN 0.690 nan 8.150 nan 0.000 0.405 148 F N 0.541 120.508 119.950 0.029 0.000 2.641 148 F HA 0.808 5.333 4.527 -0.004 0.000 0.308 148 F C -1.448 174.398 175.800 0.076 0.000 1.105 148 F CA -0.866 57.165 58.000 0.052 0.000 0.964 148 F CB 1.710 40.727 39.000 0.028 0.000 1.294 148 F HN 0.677 nan 8.300 nan 0.000 0.442 149 I N 4.112 124.194 120.570 -0.812 0.000 2.667 149 I HA 0.386 4.554 4.170 -0.004 0.000 0.288 149 I C -1.643 173.998 176.117 -0.794 0.000 1.267 149 I CA -0.042 60.880 61.300 -0.631 0.000 1.055 149 I CB 1.680 39.513 38.000 -0.278 0.000 1.294 149 I HN 0.640 nan 8.210 nan 0.000 0.429 150 S N 6.002 121.381 115.700 -0.535 0.000 2.565 150 S HA 0.923 5.391 4.470 -0.004 0.000 0.290 150 S C -0.527 174.020 174.600 -0.089 0.000 1.150 150 S CA -0.038 58.059 58.200 -0.172 0.000 1.058 150 S CB 1.697 65.082 63.200 0.309 0.000 1.032 150 S HN 0.834 nan 8.310 nan 0.000 0.510 151 A N 3.122 125.902 122.820 -0.067 0.000 2.355 151 A HA 0.781 5.098 4.320 -0.004 0.000 0.317 151 A C -0.611 176.993 177.584 0.032 0.000 1.094 151 A CA -0.878 51.048 52.037 -0.185 0.000 0.764 151 A CB 0.585 19.214 19.000 -0.618 0.000 1.230 151 A HN 1.309 nan 8.150 nan 0.000 0.448 152 I N 0.134 120.727 120.570 0.038 0.000 2.647 152 I HA 0.767 4.935 4.170 -0.004 0.000 0.295 152 I C -2.927 173.252 176.117 0.103 0.000 1.078 152 I CA -2.600 58.807 61.300 0.178 0.000 1.048 152 I CB 2.549 40.665 38.000 0.195 0.000 1.239 152 I HN 0.298 nan 8.210 nan 0.000 0.421 153 P HA 0.384 nan 4.420 nan 0.000 0.286 153 P C -0.724 176.623 177.300 0.078 0.000 1.269 153 P CA -0.210 62.992 63.100 0.171 0.000 0.787 153 P CB 1.585 33.481 31.700 0.326 0.000 0.920 154 V N 0.443 120.382 119.914 0.042 0.000 3.156 154 V HA 0.805 4.923 4.120 -0.004 0.000 0.310 154 V C -0.625 175.481 176.094 0.020 0.000 1.234 154 V CA -0.866 61.434 62.300 0.001 0.000 1.065 154 V CB 1.748 33.561 31.823 -0.016 0.000 1.088 154 V HN 0.417 nan 8.190 nan 0.000 0.451 155 T N 2.620 117.172 114.554 -0.004 0.000 2.892 155 T HA 0.594 4.942 4.350 -0.004 0.000 0.311 155 T C -0.465 174.245 174.700 0.017 0.000 1.033 155 T CA -0.190 61.924 62.100 0.022 0.000 0.991 155 T CB 0.608 69.496 68.868 0.034 0.000 0.981 155 T HN 0.652 nan 8.240 nan 0.000 0.457 156 L N 2.574 123.801 121.223 0.007 0.000 2.331 156 L HA 0.552 4.889 4.340 -0.004 0.000 0.278 156 L C 1.075 177.930 176.870 -0.025 0.000 1.106 156 L CA -0.558 54.278 54.840 -0.007 0.000 0.824 156 L CB 0.709 42.736 42.059 -0.053 0.000 1.142 156 L HN 0.769 nan 8.230 nan 0.000 0.443 157 G N 3.332 112.138 108.800 0.011 0.000 2.741 157 G HA2 0.433 4.390 3.960 -0.004 0.000 0.336 157 G HA3 0.433 4.390 3.960 -0.004 0.000 0.336 157 G C -0.268 174.625 174.900 -0.012 0.000 1.022 157 G CA -0.257 44.847 45.100 0.007 0.000 1.193 157 G HN 0.373 nan 8.290 nan 0.000 0.455 158 V N 3.521 123.396 119.914 -0.066 0.000 2.218 158 V HA 0.322 4.440 4.120 -0.004 0.000 0.261 158 V C 0.589 176.685 176.094 0.002 0.000 1.142 158 V CA -0.823 61.438 62.300 -0.066 0.000 0.965 158 V CB -0.983 30.709 31.823 -0.218 0.000 1.190 158 V HN 0.942 nan 8.190 nan 0.000 0.478 159 R N 2.970 123.476 120.500 0.010 0.000 1.933 159 R HA -0.200 4.138 4.340 -0.004 0.000 0.367 159 R C 1.448 177.754 176.300 0.010 0.000 1.206 159 R CA 0.470 56.576 56.100 0.010 0.000 1.060 159 R CB -1.350 28.960 30.300 0.017 0.000 3.102 159 R HN 1.183 nan 8.270 nan 0.000 0.490 160 G N 2.351 111.149 108.800 -0.003 0.000 3.111 160 G HA2 -0.462 3.495 3.960 -0.004 0.000 0.230 160 G HA3 -0.462 3.495 3.960 -0.004 0.000 0.230 160 G C 0.178 175.082 174.900 0.007 0.000 1.225 160 G CA 1.234 46.331 45.100 -0.005 0.000 0.907 160 G HN 0.518 nan 8.290 nan 0.000 0.542 161 K N 1.625 122.038 120.400 0.021 0.000 2.379 161 K HA 0.306 4.623 4.320 -0.004 0.000 0.284 161 K C 0.401 177.008 176.600 0.013 0.000 1.044 161 K CA -0.066 56.242 56.287 0.034 0.000 0.974 161 K CB 0.997 33.545 32.500 0.080 0.000 0.962 161 K HN 0.525 nan 8.250 nan 0.000 0.474 162 Q N 3.073 122.883 119.800 0.017 0.000 2.337 162 Q HA 0.188 4.525 4.340 -0.004 0.000 0.255 162 Q C -1.210 174.796 176.000 0.009 0.000 0.997 162 Q CA -0.484 55.326 55.803 0.012 0.000 0.925 162 Q CB 0.783 29.537 28.738 0.026 0.000 1.212 162 Q HN 0.316 nan 8.270 nan 0.000 0.436 163 V N 8.018 127.911 119.914 -0.035 0.000 2.304 163 V HA 0.377 4.494 4.120 -0.004 0.000 0.278 163 V C -2.199 173.905 176.094 0.016 0.000 1.018 163 V CA -1.801 60.461 62.300 -0.063 0.000 0.814 163 V CB 1.073 32.696 31.823 -0.333 0.000 1.021 163 V HN 0.828 nan 8.190 nan 0.000 0.440 164 P HA 0.291 nan 4.420 nan 0.000 0.271 164 P C -0.312 177.107 177.300 0.197 0.000 1.233 164 P CA 0.415 63.597 63.100 0.136 0.000 0.764 164 P CB 1.125 32.911 31.700 0.144 0.000 0.825 165 S N 2.219 118.000 115.700 0.136 0.000 2.819 165 S HA 0.647 5.115 4.470 -0.004 0.000 0.299 165 S C -0.802 173.828 174.600 0.049 0.000 1.192 165 S CA -0.808 57.472 58.200 0.133 0.000 0.847 165 S CB 1.351 64.641 63.200 0.151 0.000 1.224 165 S HN 0.313 nan 8.310 nan 0.000 0.537 166 V N 0.340 120.253 119.914 -0.003 0.000 2.914 166 V HA 0.534 4.651 4.120 -0.004 0.000 0.314 166 V C -1.415 174.655 176.094 -0.040 0.000 1.084 166 V CA -0.646 61.592 62.300 -0.104 0.000 0.963 166 V CB 1.984 33.595 31.823 -0.353 0.000 1.025 166 V HN 0.921 nan 8.190 nan 0.000 0.432 167 E N 5.191 125.373 120.200 -0.031 0.000 2.073 167 E HA 0.395 4.743 4.350 -0.004 0.000 0.269 167 E C -0.975 175.611 176.600 -0.022 0.000 0.917 167 E CA -0.519 55.894 56.400 0.021 0.000 0.757 167 E CB 1.436 31.173 29.700 0.062 0.000 1.111 167 E HN 0.393 nan 8.360 nan 0.000 0.410 168 I N 3.482 124.038 120.570 -0.023 0.000 2.337 168 I HA 0.225 4.393 4.170 -0.004 0.000 0.291 168 I C 0.268 176.352 176.117 -0.056 0.000 1.046 168 I CA -0.031 61.218 61.300 -0.083 0.000 1.324 168 I CB 0.294 38.197 38.000 -0.161 0.000 1.409 168 I HN 0.470 nan 8.210 nan 0.000 0.494 169 N N 4.964 123.605 118.700 -0.098 0.000 2.571 169 N HA 0.416 5.154 4.740 -0.004 0.000 0.273 169 N C -0.421 175.048 175.510 -0.069 0.000 1.340 169 N CA -0.339 52.566 53.050 -0.242 0.000 0.789 169 N CB 2.086 40.195 38.487 -0.631 0.000 1.514 169 N HN 0.354 nan 8.380 nan 0.000 0.499 170 F N -1.138 118.968 119.950 0.261 0.000 2.965 170 F HA -0.200 4.325 4.527 -0.004 0.000 0.287 170 F C 0.617 176.607 175.800 0.317 0.000 0.790 170 F CA -0.080 58.146 58.000 0.375 0.000 1.279 170 F CB -1.661 37.626 39.000 0.478 0.000 1.409 170 F HN 0.364 nan 8.300 nan 0.000 0.446 171 L N 0.707 122.083 121.223 0.255 0.000 2.525 171 L HA 0.205 4.543 4.340 -0.004 0.000 0.278 171 L C 0.361 177.332 176.870 0.167 0.000 1.218 171 L CA 0.668 55.585 54.840 0.128 0.000 0.878 171 L CB 0.818 42.897 42.059 0.034 0.000 1.127 171 L HN 0.567 nan 8.230 nan 0.000 0.492 172 C N 5.091 124.487 119.300 0.160 0.000 2.833 172 C HA 0.374 4.832 4.460 -0.004 0.000 0.383 172 C C -0.460 174.586 174.990 0.094 0.000 1.058 172 C CA -0.694 58.404 59.018 0.132 0.000 1.259 172 C CB 0.708 28.604 27.740 0.259 0.000 1.726 172 C HN 0.566 nan 8.230 nan 0.000 0.484 173 V N 5.775 125.708 119.914 0.033 0.000 2.465 173 V HA 0.279 4.397 4.120 -0.004 0.000 0.279 173 V C 0.572 176.703 176.094 0.061 0.000 1.045 173 V CA -0.186 62.128 62.300 0.023 0.000 0.938 173 V CB 1.079 32.890 31.823 -0.020 0.000 0.986 173 V HN 0.936 nan 8.190 nan 0.000 0.467 174 H N 3.915 122.986 119.070 0.002 0.000 3.064 174 H HA 0.014 4.568 4.556 -0.004 0.000 0.329 174 H C 1.298 176.634 175.328 0.014 0.000 1.020 174 H CA 0.767 56.827 56.048 0.020 0.000 1.402 174 H CB 0.546 30.323 29.762 0.025 0.000 1.379 174 H HN 0.653 nan 8.280 nan 0.000 0.594 175 K N 2.745 122.920 120.400 -0.375 0.000 2.015 175 K HA -0.305 4.013 4.320 -0.004 0.000 0.216 175 K C 1.867 178.469 176.600 0.003 0.000 1.052 175 K CA 2.184 58.364 56.287 -0.179 0.000 0.937 175 K CB -0.103 32.257 32.500 -0.232 0.000 0.719 175 K HN 0.757 nan 8.250 nan 0.000 0.446 176 Q N 0.842 120.725 119.800 0.139 0.000 2.561 176 Q HA -0.098 4.240 4.340 -0.004 0.000 0.217 176 Q C 0.945 177.050 176.000 0.175 0.000 0.980 176 Q CA 0.553 56.474 55.803 0.196 0.000 0.927 176 Q CB 0.023 28.921 28.738 0.267 0.000 0.980 176 Q HN 0.377 nan 8.270 nan 0.000 0.525 177 L N -3.059 118.271 121.223 0.179 0.000 3.366 177 L HA 0.499 4.836 4.340 -0.004 0.000 0.304 177 L C -0.362 176.537 176.870 0.049 0.000 1.292 177 L CA -0.792 54.112 54.840 0.107 0.000 1.012 177 L CB 0.539 42.670 42.059 0.121 0.000 1.414 177 L HN -0.193 nan 8.230 nan 0.000 0.603 178 R N 0.054 120.578 120.500 0.040 0.000 2.615 178 R HA 0.441 4.779 4.340 -0.004 0.000 0.270 178 R C 0.689 176.997 176.300 0.014 0.000 1.081 178 R CA 0.343 56.452 56.100 0.014 0.000 1.154 178 R CB 0.882 31.187 30.300 0.008 0.000 1.063 178 R HN 0.411 nan 8.270 nan 0.000 0.519 179 S N 0.490 116.194 115.700 0.008 0.000 3.641 179 S HA -0.142 4.325 4.470 -0.004 0.000 0.346 179 S C 0.321 174.924 174.600 0.005 0.000 1.074 179 S CA 1.160 59.367 58.200 0.012 0.000 1.026 179 S CB -0.888 62.324 63.200 0.021 0.000 0.908 179 S HN 0.573 nan 8.310 nan 0.000 0.479 180 K N 0.477 120.871 120.400 -0.012 0.000 2.358 180 K HA 0.291 4.609 4.320 -0.004 0.000 0.197 180 K C 0.826 177.401 176.600 -0.042 0.000 1.025 180 K CA -0.331 55.945 56.287 -0.018 0.000 1.104 180 K CB 0.215 32.701 32.500 -0.023 0.000 0.855 180 K HN 0.233 nan 8.250 nan 0.000 0.531 181 R N -0.512 119.958 120.500 -0.049 0.000 3.770 181 R HA -0.208 4.130 4.340 -0.004 0.000 0.305 181 R C 0.706 176.923 176.300 -0.139 0.000 1.184 181 R CA 0.446 56.498 56.100 -0.080 0.000 0.823 181 R CB -2.466 27.800 30.300 -0.056 0.000 1.285 181 R HN 0.258 nan 8.270 nan 0.000 0.499 182 L N -0.081 121.056 121.223 -0.144 0.000 2.217 182 L HA -0.044 4.293 4.340 -0.004 0.000 0.211 182 L C 1.989 178.734 176.870 -0.209 0.000 1.107 182 L CA 2.065 56.790 54.840 -0.191 0.000 0.783 182 L CB -0.080 41.845 42.059 -0.223 0.000 0.919 182 L HN 0.200 nan 8.230 nan 0.000 0.442 183 T N 0.303 114.735 114.554 -0.204 0.000 2.684 183 T HA -0.112 4.236 4.350 -0.004 0.000 0.267 183 T C -0.522 173.912 174.700 -0.442 0.000 1.036 183 T CA 1.792 63.751 62.100 -0.235 0.000 1.148 183 T CB -1.014 67.768 68.868 -0.143 0.000 0.863 183 T HN 0.265 nan 8.240 nan 0.000 0.436 184 P HA -0.060 nan 4.420 nan 0.000 0.215 184 P C 1.689 178.552 177.300 -0.729 0.000 1.157 184 P CA 0.718 63.006 63.100 -1.353 0.000 0.874 184 P CB -0.293 30.613 31.700 -1.322 0.000 0.790 185 V N -0.876 118.804 119.914 -0.390 0.000 2.380 185 V HA -0.246 3.871 4.120 -0.004 0.000 0.251 185 V C 2.440 178.508 176.094 -0.043 0.000 1.063 185 V CA 1.688 63.902 62.300 -0.144 0.000 1.055 185 V CB -1.272 30.521 31.823 -0.049 0.000 0.657 185 V HN 0.081 nan 8.190 nan 0.000 0.455 186 L N -0.795 120.363 121.223 -0.108 0.000 2.056 186 L HA -0.128 4.210 4.340 -0.004 0.000 0.207 186 L C 2.411 179.156 176.870 -0.209 0.000 1.078 186 L CA 1.182 55.984 54.840 -0.063 0.000 0.749 186 L CB -0.465 41.541 42.059 -0.089 0.000 0.901 186 L HN 0.239 nan 8.230 nan 0.000 0.433 187 I N -0.020 120.356 120.570 -0.323 0.000 2.142 187 I HA -0.278 3.890 4.170 -0.004 0.000 0.240 187 I C 2.414 178.326 176.117 -0.343 0.000 1.078 187 I CA 1.636 62.719 61.300 -0.362 0.000 1.343 187 I CB -1.125 36.642 38.000 -0.389 0.000 1.046 187 I HN 0.264 nan 8.210 nan 0.000 0.405 188 K N 0.457 120.682 120.400 -0.291 0.000 2.097 188 K HA -0.238 4.080 4.320 -0.004 0.000 0.206 188 K C 2.102 178.547 176.600 -0.257 0.000 1.049 188 K CA 1.592 57.749 56.287 -0.216 0.000 0.933 188 K CB -0.075 32.341 32.500 -0.141 0.000 0.717 188 K HN 0.165 nan 8.250 nan 0.000 0.442 189 E N 1.197 121.217 120.200 -0.300 0.000 2.072 189 E HA -0.129 4.218 4.350 -0.004 0.000 0.190 189 E C 1.750 178.101 176.600 -0.416 0.000 0.982 189 E CA 0.804 56.939 56.400 -0.442 0.000 0.803 189 E CB -0.119 29.105 29.700 -0.793 0.000 0.755 189 E HN 0.078 nan 8.360 nan 0.000 0.453 190 I N 0.798 121.141 120.570 -0.378 0.000 2.315 190 I HA -0.210 3.958 4.170 -0.004 0.000 0.248 190 I C 1.653 177.531 176.117 -0.399 0.000 1.117 190 I CA 1.474 62.551 61.300 -0.371 0.000 1.404 190 I CB -1.047 36.732 38.000 -0.368 0.000 1.071 190 I HN 0.194 nan 8.210 nan 0.000 0.419 191 T N 0.753 115.066 114.554 -0.402 0.000 2.643 191 T HA -0.233 4.115 4.350 -0.004 0.000 0.264 191 T C 2.010 176.510 174.700 -0.334 0.000 1.045 191 T CA 1.606 63.460 62.100 -0.411 0.000 1.155 191 T CB -0.330 68.300 68.868 -0.397 0.000 0.863 191 T HN 0.298 nan 8.240 nan 0.000 0.420 192 R N 0.908 121.243 120.500 -0.275 0.000 2.112 192 R HA -0.172 4.165 4.340 -0.004 0.000 0.242 192 R C 2.643 178.840 176.300 -0.171 0.000 1.137 192 R CA 1.751 57.721 56.100 -0.217 0.000 0.944 192 R CB -0.161 30.021 30.300 -0.196 0.000 0.857 192 R HN 0.341 nan 8.270 nan 0.000 0.435 193 R N -0.424 119.981 120.500 -0.158 0.000 2.083 193 R HA -0.113 4.224 4.340 -0.004 0.000 0.237 193 R C 2.352 178.731 176.300 0.133 0.000 1.137 193 R CA 1.721 57.815 56.100 -0.010 0.000 0.951 193 R CB -0.412 29.909 30.300 0.035 0.000 0.851 193 R HN 0.156 nan 8.270 nan 0.000 0.434 194 V N 1.676 121.544 119.914 -0.076 0.000 2.343 194 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 194 V C 1.723 177.783 176.094 -0.056 0.000 1.051 194 V CA 1.851 64.062 62.300 -0.148 0.000 1.036 194 V CB -0.650 30.825 31.823 -0.579 0.000 0.654 194 V HN 0.431 nan 8.190 nan 0.000 0.451 195 N N -0.264 118.292 118.700 -0.240 0.000 2.104 195 N HA -0.234 4.503 4.740 -0.004 0.000 0.190 195 N C 1.908 177.434 175.510 0.027 0.000 1.024 195 N CA 1.186 53.992 53.050 -0.407 0.000 0.853 195 N CB -0.159 37.927 38.487 -0.668 0.000 1.008 195 N HN 0.401 nan 8.380 nan 0.000 0.424 196 K N 0.493 120.922 120.400 0.049 0.000 2.365 196 K HA 0.013 4.331 4.320 -0.004 0.000 0.199 196 K C 0.943 177.634 176.600 0.151 0.000 1.045 196 K CA 0.550 56.902 56.287 0.109 0.000 0.962 196 K CB 0.110 32.636 32.500 0.044 0.000 0.759 196 K HN 0.290 nan 8.250 nan 0.000 0.469 197 C N 0.429 119.856 119.300 0.211 0.000 2.697 197 C HA 0.126 4.583 4.460 -0.004 0.000 0.267 197 C C 0.558 175.695 174.990 0.246 0.000 1.278 197 C CA -0.145 58.997 59.018 0.207 0.000 1.708 197 C CB -0.528 27.384 27.740 0.288 0.000 1.860 197 C HN 0.605 nan 8.230 nan 0.000 0.589 198 D N -1.148 119.465 120.400 0.354 0.000 2.619 198 D HA -0.146 4.492 4.640 -0.004 0.000 0.181 198 D C -0.261 176.377 176.300 0.565 0.000 0.913 198 D CA 0.527 54.796 54.000 0.449 0.000 0.996 198 D CB -1.346 39.562 40.800 0.180 0.000 1.043 198 D HN 0.371 nan 8.370 nan 0.000 0.466 199 I N 0.789 121.615 120.570 0.426 0.000 2.588 199 I HA 0.060 4.228 4.170 -0.004 0.000 0.283 199 I C 1.276 177.610 176.117 0.362 0.000 1.119 199 I CA 0.453 61.958 61.300 0.340 0.000 1.419 199 I CB 0.443 38.546 38.000 0.171 0.000 1.394 199 I HN 0.159 nan 8.210 nan 0.000 0.562 200 W N 4.834 126.086 121.300 -0.080 0.000 2.870 200 W HA 0.212 4.870 4.660 -0.004 0.000 0.358 200 W C 0.121 176.297 176.519 -0.572 0.000 1.043 200 W CA -0.052 57.112 57.345 -0.301 0.000 1.692 200 W CB 0.405 29.648 29.460 -0.363 0.000 1.100 200 W HN 0.537 nan 8.180 nan 0.000 0.557 201 H N -0.620 118.590 119.070 0.234 0.000 2.977 201 H HA 0.634 5.188 4.556 -0.004 0.000 0.350 201 H C -0.886 174.544 175.328 0.170 0.000 1.238 201 H CA -0.538 55.652 56.048 0.237 0.000 1.124 201 H CB 1.785 31.671 29.762 0.206 0.000 1.866 201 H HN -0.243 nan 8.280 nan 0.000 0.550 202 A N 1.298 124.344 122.820 0.377 0.000 2.574 202 A HA 0.468 4.785 4.320 -0.004 0.000 0.297 202 A C -1.823 175.961 177.584 0.333 0.000 1.062 202 A CA -0.560 51.630 52.037 0.255 0.000 0.686 202 A CB 2.020 21.102 19.000 0.137 0.000 1.285 202 A HN 0.380 nan 8.150 nan 0.000 0.403 203 L N 2.626 123.998 121.223 0.248 0.000 2.295 203 L HA 0.864 5.201 4.340 -0.004 0.000 0.285 203 L C -1.125 175.939 176.870 0.324 0.000 1.035 203 L CA -0.220 54.772 54.840 0.254 0.000 0.806 203 L CB 0.996 43.161 42.059 0.177 0.000 1.214 203 L HN 0.822 nan 8.230 nan 0.000 0.426 204 Y N 1.207 121.588 120.300 0.135 0.000 2.544 204 Y HA 0.810 5.357 4.550 -0.004 0.000 0.342 204 Y C -0.800 175.165 175.900 0.108 0.000 1.062 204 Y CA -0.998 57.153 58.100 0.084 0.000 1.023 204 Y CB 0.978 39.470 38.460 0.053 0.000 1.308 204 Y HN 0.662 nan 8.280 nan 0.000 0.457 205 T N 0.257 114.847 114.554 0.060 0.000 2.887 205 T HA 0.979 5.326 4.350 -0.004 0.000 0.288 205 T C -0.703 174.052 174.700 0.092 0.000 1.021 205 T CA -0.300 61.746 62.100 -0.090 0.000 1.000 205 T CB 1.587 70.211 68.868 -0.406 0.000 1.034 205 T HN 1.754 nan 8.240 nan 0.000 0.467 206 A N 0.952 123.865 122.820 0.155 0.000 2.555 206 A HA 0.750 5.067 4.320 -0.004 0.000 0.297 206 A C 0.901 178.619 177.584 0.224 0.000 1.060 206 A CA -0.431 51.721 52.037 0.191 0.000 0.710 206 A CB 0.841 19.937 19.000 0.160 0.000 1.282 206 A HN 1.261 nan 8.150 nan 0.000 0.399 207 G N 1.149 110.084 108.800 0.225 0.000 2.498 207 G HA2 0.181 4.138 3.960 -0.004 0.000 0.219 207 G HA3 0.181 4.138 3.960 -0.004 0.000 0.219 207 G C 0.791 175.826 174.900 0.225 0.000 1.119 207 G CA 1.290 46.538 45.100 0.247 0.000 0.766 207 G HN 1.262 nan 8.290 nan 0.000 0.552 208 I N -1.798 118.891 120.570 0.198 0.000 2.764 208 I HA 0.528 4.695 4.170 -0.004 0.000 0.294 208 I C -0.371 175.868 176.117 0.204 0.000 1.045 208 I CA -1.060 60.348 61.300 0.180 0.000 1.340 208 I CB 1.707 39.796 38.000 0.149 0.000 1.436 208 I HN -0.270 nan 8.210 nan 0.000 0.567 209 V N 6.290 126.324 119.914 0.199 0.000 2.353 209 V HA 0.361 4.478 4.120 -0.004 0.000 0.264 209 V C 0.270 176.485 176.094 0.203 0.000 1.049 209 V CA -0.165 62.283 62.300 0.246 0.000 0.896 209 V CB 0.117 32.055 31.823 0.193 0.000 1.025 209 V HN 0.511 nan 8.190 nan 0.000 0.475 210 L N 6.030 127.320 121.223 0.112 0.000 2.319 210 L HA 0.558 4.896 4.340 -0.004 0.000 0.267 210 L C -2.252 174.475 176.870 -0.240 0.000 1.011 210 L CA -2.379 52.256 54.840 -0.343 0.000 0.818 210 L CB 1.849 43.355 42.059 -0.922 0.000 1.316 210 L HN 0.296 nan 8.230 nan 0.000 0.432 211 P HA -0.171 nan 4.420 nan 0.000 0.207 211 P C -0.404 176.522 177.300 -0.624 0.000 0.945 211 P CA 0.938 63.543 63.100 -0.824 0.000 1.033 211 P CB -0.303 31.103 31.700 -0.490 0.000 1.023 212 A N 3.545 125.786 122.820 -0.964 0.000 1.799 212 A HA -0.089 4.228 4.320 -0.004 0.000 0.229 212 A C -2.123 175.344 177.584 -0.195 0.000 1.331 212 A CA -0.664 51.108 52.037 -0.442 0.000 0.677 212 A CB -1.585 17.202 19.000 -0.355 0.000 1.174 212 A HN 0.344 nan 8.150 nan 0.000 0.240 213 P HA 0.348 nan 4.420 nan 0.000 0.275 213 P C 1.017 178.163 177.300 -0.257 0.000 1.227 213 P CA -0.097 62.667 63.100 -0.560 0.000 0.781 213 P CB 1.441 32.855 31.700 -0.477 0.000 0.906 214 V N 1.487 121.264 119.914 -0.228 0.000 2.488 214 V HA -0.033 4.085 4.120 -0.004 0.000 0.246 214 V C 1.342 177.369 176.094 -0.111 0.000 1.046 214 V CA 1.861 64.093 62.300 -0.112 0.000 1.053 214 V CB -0.061 31.725 31.823 -0.062 0.000 0.679 214 V HN 0.731 nan 8.190 nan 0.000 0.458 215 S N -1.966 113.657 115.700 -0.128 0.000 2.607 215 S HA 0.602 5.070 4.470 -0.004 0.000 0.273 215 S C -0.809 173.755 174.600 -0.059 0.000 1.148 215 S CA -0.430 57.691 58.200 -0.131 0.000 0.833 215 S CB 2.332 65.391 63.200 -0.234 0.000 1.130 215 S HN 0.278 nan 8.310 nan 0.000 0.470 216 T N 1.734 116.253 114.554 -0.059 0.000 2.893 216 T HA 0.699 5.046 4.350 -0.004 0.000 0.293 216 T C -0.946 173.763 174.700 0.015 0.000 1.027 216 T CA -0.424 61.683 62.100 0.012 0.000 0.988 216 T CB 1.063 69.887 68.868 -0.073 0.000 1.043 216 T HN 0.719 nan 8.240 nan 0.000 0.461 217 C N 1.272 120.643 119.300 0.118 0.000 3.161 217 C HA 0.854 5.312 4.460 -0.004 0.000 0.330 217 C C -0.329 174.749 174.990 0.147 0.000 1.396 217 C CA -0.931 58.137 59.018 0.084 0.000 1.536 217 C CB 2.128 29.924 27.740 0.094 0.000 1.978 217 C HN 0.986 nan 8.230 nan 0.000 0.454 218 R N 0.043 120.579 120.500 0.060 0.000 2.574 218 R HA 0.503 4.840 4.340 -0.004 0.000 0.288 218 R C -1.787 174.434 176.300 -0.132 0.000 1.004 218 R CA -0.348 55.769 56.100 0.029 0.000 0.895 218 R CB 0.908 31.318 30.300 0.184 0.000 1.191 218 R HN 0.780 nan 8.270 nan 0.000 0.444 219 Y N 1.479 121.754 120.300 -0.042 0.000 2.480 219 Y HA 0.132 4.680 4.550 -0.003 0.000 0.338 219 Y C 0.826 176.565 175.900 -0.268 0.000 1.220 219 Y CA 0.556 58.579 58.100 -0.129 0.000 1.430 219 Y CB 1.200 39.570 38.460 -0.151 0.000 1.311 219 Y HN 0.510 nan 8.280 nan 0.000 0.575 220 T N -0.244 114.258 114.554 -0.086 0.000 2.879 220 T HA 0.359 4.707 4.350 -0.004 0.000 0.290 220 T C -1.211 173.475 174.700 -0.024 0.000 0.993 220 T CA -1.103 60.941 62.100 -0.093 0.000 0.975 220 T CB 0.685 69.599 68.868 0.076 0.000 0.981 220 T HN 0.496 nan 8.240 nan 0.000 0.439 221 H N 2.713 121.836 119.070 0.088 0.000 2.552 221 H HA 0.490 5.044 4.556 -0.003 0.000 0.311 221 H C -0.051 175.194 175.328 -0.137 0.000 1.071 221 H CA -0.754 55.265 56.048 -0.048 0.000 1.307 221 H CB 1.208 30.913 29.762 -0.096 0.000 1.416 221 H HN 0.398 nan 8.280 nan 0.000 0.464 222 R N 4.430 124.793 120.500 -0.227 0.000 2.310 222 R HA 0.295 4.632 4.340 -0.004 0.000 0.324 222 R C -2.828 173.307 176.300 -0.276 0.000 0.955 222 R CA -2.072 53.759 56.100 -0.449 0.000 0.830 222 R CB 0.959 30.558 30.300 -1.169 0.000 1.154 222 R HN 0.383 nan 8.270 nan 0.000 0.458 223 P HA -0.032 nan 4.420 nan 0.000 0.266 223 P C 0.083 177.270 177.300 -0.189 0.000 1.186 223 P CA 0.380 63.406 63.100 -0.124 0.000 0.767 223 P CB 0.562 32.274 31.700 0.021 0.000 0.820 224 L N 0.801 121.906 121.223 -0.195 0.000 3.128 224 L HA 0.319 4.657 4.340 -0.004 0.000 0.277 224 L C 0.672 177.440 176.870 -0.170 0.000 1.171 224 L CA 0.332 55.038 54.840 -0.224 0.000 1.008 224 L CB 0.284 42.169 42.059 -0.290 0.000 1.442 224 L HN 0.343 nan 8.230 nan 0.000 0.584 225 N N -0.549 118.068 118.700 -0.139 0.000 2.732 225 N HA 0.005 4.742 4.740 -0.004 0.000 0.230 225 N C 0.003 175.470 175.510 -0.070 0.000 1.487 225 N CA -0.291 52.693 53.050 -0.111 0.000 0.765 225 N CB 0.392 38.769 38.487 -0.184 0.000 1.384 225 N HN 0.248 nan 8.380 nan 0.000 0.530 226 W N 2.626 123.837 121.300 -0.149 0.000 2.338 226 W HA -0.164 4.494 4.660 -0.003 0.000 0.304 226 W C 2.071 178.553 176.519 -0.062 0.000 1.212 226 W CA 1.815 59.090 57.345 -0.118 0.000 1.264 226 W CB 0.335 29.719 29.460 -0.126 0.000 1.142 226 W HN 0.337 nan 8.180 nan 0.000 0.512 227 K N 1.216 121.759 120.400 0.239 0.000 2.000 227 K HA -0.303 4.015 4.320 -0.004 0.000 0.218 227 K C 2.158 178.698 176.600 -0.100 0.000 1.053 227 K CA 2.611 58.980 56.287 0.136 0.000 0.946 227 K CB -0.807 31.795 32.500 0.170 0.000 0.723 227 K HN 0.135 nan 8.250 nan 0.000 0.446 228 K N 0.105 120.392 120.400 -0.188 0.000 2.057 228 K HA -0.124 4.193 4.320 -0.004 0.000 0.207 228 K C 2.191 178.486 176.600 -0.509 0.000 1.049 228 K CA 1.588 57.595 56.287 -0.465 0.000 0.931 228 K CB -0.215 31.879 32.500 -0.676 0.000 0.714 228 K HN 0.216 nan 8.250 nan 0.000 0.440 229 L N 0.235 121.184 121.223 -0.458 0.000 2.127 229 L HA -0.214 4.123 4.340 -0.004 0.000 0.211 229 L C 2.406 179.020 176.870 -0.427 0.000 1.089 229 L CA 1.404 55.972 54.840 -0.453 0.000 0.757 229 L CB -0.388 41.416 42.059 -0.425 0.000 0.899 229 L HN 0.336 nan 8.230 nan 0.000 0.434 230 Y N 0.587 120.425 120.300 -0.770 0.000 2.153 230 Y HA -0.196 4.352 4.550 -0.003 0.000 0.289 230 Y C 2.347 178.033 175.900 -0.356 0.000 1.127 230 Y CA 1.184 58.828 58.100 -0.760 0.000 1.131 230 Y CB 0.209 37.909 38.460 -1.267 0.000 0.995 230 Y HN 0.059 nan 8.280 nan 0.000 0.505 231 E N 0.081 120.090 120.200 -0.318 0.000 2.533 231 E HA -0.064 4.283 4.350 -0.004 0.000 0.201 231 E C 0.914 177.437 176.600 -0.128 0.000 1.097 231 E CA 0.482 56.756 56.400 -0.210 0.000 0.887 231 E CB 0.300 30.043 29.700 0.071 0.000 0.855 231 E HN 0.388 nan 8.360 nan 0.000 0.540 232 V N -0.046 119.763 119.914 -0.175 0.000 3.382 232 V HA -0.023 4.095 4.120 -0.004 0.000 0.296 232 V C -0.353 175.782 176.094 0.068 0.000 1.529 232 V CA -0.088 62.185 62.300 -0.044 0.000 1.048 232 V CB 0.366 32.103 31.823 -0.143 0.000 0.878 232 V HN 0.037 nan 8.190 nan 0.000 0.442 233 D N -0.212 120.141 120.400 -0.078 0.000 2.775 233 D HA -0.191 4.446 4.640 -0.004 0.000 0.235 233 D C 0.248 176.492 176.300 -0.093 0.000 1.120 233 D CA 0.719 54.657 54.000 -0.102 0.000 0.708 233 D CB -1.507 39.228 40.800 -0.109 0.000 1.084 233 D HN 0.462 nan 8.370 nan 0.000 0.434 234 F N -0.211 119.579 119.950 -0.267 0.000 2.678 234 F HA 0.207 4.731 4.527 -0.005 0.000 0.305 234 F C 1.361 177.017 175.800 -0.241 0.000 1.090 234 F CA 0.428 58.252 58.000 -0.292 0.000 1.272 234 F CB 1.205 39.969 39.000 -0.394 0.000 1.060 234 F HN -0.030 nan 8.300 nan 0.000 0.576 235 T N -1.007 113.506 114.554 -0.068 0.000 3.159 235 T HA 0.557 4.905 4.350 -0.004 0.000 0.343 235 T C 0.035 174.769 174.700 0.057 0.000 1.364 235 T CA -0.394 61.691 62.100 -0.025 0.000 1.102 235 T CB 0.694 69.546 68.868 -0.027 0.000 1.263 235 T HN 0.144 nan 8.240 nan 0.000 0.477 236 G N 1.853 110.737 108.800 0.140 0.000 2.553 236 G HA2 0.597 4.554 3.960 -0.004 0.000 0.278 236 G HA3 0.597 4.554 3.960 -0.004 0.000 0.278 236 G C -0.693 174.435 174.900 0.381 0.000 1.349 236 G CA -0.693 44.558 45.100 0.251 0.000 1.037 236 G HN 0.936 nan 8.290 nan 0.000 0.508 237 L N 0.668 122.101 121.223 0.350 0.000 2.345 237 L HA 0.464 4.802 4.340 -0.004 0.000 0.274 237 L C -2.209 174.768 176.870 0.179 0.000 0.999 237 L CA -1.637 53.367 54.840 0.273 0.000 0.849 237 L CB 1.759 43.906 42.059 0.146 0.000 1.220 237 L HN 0.220 nan 8.230 nan 0.000 0.422 238 P HA 0.055 nan 4.420 nan 0.000 0.265 238 P C -0.983 176.426 177.300 0.183 0.000 1.187 238 P CA -0.059 63.144 63.100 0.172 0.000 0.766 238 P CB 0.361 32.181 31.700 0.200 0.000 0.820 239 D N 1.689 122.151 120.400 0.104 0.000 2.506 239 D HA 0.141 4.778 4.640 -0.004 0.000 0.234 239 D C 1.496 177.761 176.300 -0.058 0.000 1.143 239 D CA 1.665 55.686 54.000 0.035 0.000 0.871 239 D CB 0.094 40.904 40.800 0.017 0.000 1.190 239 D HN 0.689 nan 8.370 nan 0.000 0.459 240 G N 1.673 110.428 108.800 -0.075 0.000 2.249 240 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.273 240 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.273 240 G C -0.006 174.719 174.900 -0.292 0.000 1.036 240 G CA 0.252 45.255 45.100 -0.162 0.000 0.824 240 G HN 0.646 nan 8.290 nan 0.000 0.504 241 H N -0.130 118.906 119.070 -0.056 0.000 2.572 241 H HA 0.460 5.013 4.556 -0.004 0.000 0.359 241 H C 0.653 175.915 175.328 -0.110 0.000 1.134 241 H CA 0.196 56.185 56.048 -0.099 0.000 1.187 241 H CB 1.574 31.254 29.762 -0.136 0.000 1.597 241 H HN 0.213 nan 8.280 nan 0.000 0.524 242 T N 0.993 115.558 114.554 0.019 0.000 2.856 242 T HA -0.025 4.322 4.350 -0.004 0.000 0.306 242 T C 1.478 176.096 174.700 -0.135 0.000 1.062 242 T CA -0.496 61.576 62.100 -0.046 0.000 1.083 242 T CB 1.308 70.144 68.868 -0.053 0.000 0.984 242 T HN 0.632 nan 8.240 nan 0.000 0.542 243 E N 0.194 120.335 120.200 -0.099 0.000 2.268 243 E HA -0.156 4.191 4.350 -0.004 0.000 0.195 243 E C 1.923 178.416 176.600 -0.179 0.000 0.995 243 E CA 0.733 57.059 56.400 -0.124 0.000 0.836 243 E CB 0.144 29.867 29.700 0.038 0.000 0.763 243 E HN 0.792 nan 8.360 nan 0.000 0.491 244 E N 0.403 120.522 120.200 -0.136 0.000 2.051 244 E HA -0.178 4.170 4.350 -0.004 0.000 0.189 244 E C 1.531 178.000 176.600 -0.218 0.000 0.979 244 E CA 0.889 57.209 56.400 -0.133 0.000 0.803 244 E CB 0.073 29.729 29.700 -0.074 0.000 0.761 244 E HN 0.138 nan 8.360 nan 0.000 0.451 245 D N 0.312 120.585 120.400 -0.213 0.000 2.242 245 D HA -0.242 4.396 4.640 -0.004 0.000 0.190 245 D C 1.855 177.906 176.300 -0.416 0.000 1.012 245 D CA 1.606 55.463 54.000 -0.239 0.000 0.875 245 D CB -0.095 40.620 40.800 -0.142 0.000 0.922 245 D HN 0.277 nan 8.370 nan 0.000 0.448 246 M N -0.140 119.046 119.600 -0.691 0.000 2.193 246 M HA -0.038 4.439 4.480 -0.004 0.000 0.265 246 M C 2.400 178.268 176.300 -0.719 0.000 1.071 246 M CA 0.601 55.288 55.300 -1.022 0.000 1.140 246 M CB -0.888 30.405 32.600 -2.179 0.000 1.369 246 M HN 0.067 nan 8.290 nan 0.000 0.423 247 I N 0.828 121.093 120.570 -0.510 0.000 2.091 247 I HA -0.297 3.871 4.170 -0.004 0.000 0.239 247 I C 2.654 178.662 176.117 -0.181 0.000 1.061 247 I CA 1.828 63.011 61.300 -0.195 0.000 1.317 247 I CB -1.615 36.336 38.000 -0.081 0.000 1.031 247 I HN 0.205 nan 8.210 nan 0.000 0.401 248 A N 1.015 123.722 122.820 -0.190 0.000 1.859 248 A HA -0.299 4.019 4.320 -0.004 0.000 0.217 248 A C 2.283 179.773 177.584 -0.156 0.000 1.198 248 A CA 2.365 54.314 52.037 -0.146 0.000 0.629 248 A CB -0.878 18.042 19.000 -0.132 0.000 0.830 248 A HN 0.518 nan 8.150 nan 0.000 0.446 249 E N -0.120 119.951 120.200 -0.216 0.000 2.265 249 E HA -0.160 4.187 4.350 -0.004 0.000 0.196 249 E C 1.294 177.792 176.600 -0.170 0.000 0.996 249 E CA 1.629 57.909 56.400 -0.201 0.000 0.832 249 E CB -0.117 29.418 29.700 -0.275 0.000 0.756 249 E HN 0.565 nan 8.360 nan 0.000 0.491 250 N N -0.240 118.350 118.700 -0.184 0.000 2.220 250 N HA 0.198 4.935 4.740 -0.004 0.000 0.195 250 N C -0.585 174.860 175.510 -0.108 0.000 1.123 250 N CA 0.618 53.585 53.050 -0.138 0.000 0.874 250 N CB 0.473 38.883 38.487 -0.129 0.000 0.995 250 N HN 0.188 nan 8.380 nan 0.000 0.498 251 A N 1.110 123.871 122.820 -0.098 0.000 2.565 251 A HA 0.189 4.507 4.320 -0.004 0.000 0.237 251 A C -0.174 177.357 177.584 -0.088 0.000 1.053 251 A CA 0.376 52.362 52.037 -0.085 0.000 0.755 251 A CB 0.032 18.991 19.000 -0.069 0.000 0.980 251 A HN 0.110 nan 8.150 nan 0.000 0.506 252 L N 3.235 124.385 121.223 -0.122 0.000 2.342 252 L HA 0.621 4.959 4.340 -0.004 0.000 0.271 252 L C -1.831 174.965 176.870 -0.124 0.000 1.008 252 L CA -1.697 53.044 54.840 -0.165 0.000 0.818 252 L CB 1.060 42.946 42.059 -0.288 0.000 1.296 252 L HN 0.546 nan 8.230 nan 0.000 0.427 253 P HA 0.360 nan 4.420 nan 0.000 0.274 253 P C -0.092 177.149 177.300 -0.098 0.000 1.256 253 P CA -0.430 62.631 63.100 -0.065 0.000 0.795 253 P CB 0.671 32.366 31.700 -0.008 0.000 1.038 254 A N 0.652 123.431 122.820 -0.068 0.000 1.874 254 A HA -0.016 4.302 4.320 -0.004 0.000 0.214 254 A C 0.766 178.307 177.584 -0.070 0.000 1.189 254 A CA 1.211 53.205 52.037 -0.071 0.000 0.615 254 A CB -0.453 18.519 19.000 -0.047 0.000 0.830 254 A HN 0.531 nan 8.150 nan 0.000 0.443 255 K N 0.433 120.804 120.400 -0.048 0.000 2.095 255 K HA 0.452 4.770 4.320 -0.004 0.000 0.252 255 K C -0.381 176.196 176.600 -0.037 0.000 0.977 255 K CA -0.353 55.913 56.287 -0.035 0.000 0.900 255 K CB 1.040 33.531 32.500 -0.014 0.000 1.060 255 K HN 0.271 nan 8.250 nan 0.000 0.449 256 T N 0.890 115.426 114.554 -0.031 0.000 2.766 256 T HA 0.051 4.399 4.350 -0.004 0.000 0.295 256 T C 0.929 175.640 174.700 0.018 0.000 1.024 256 T CA -0.464 61.623 62.100 -0.022 0.000 1.018 256 T CB 0.989 69.846 68.868 -0.017 0.000 1.002 256 T HN 0.463 nan 8.240 nan 0.000 0.532 257 K N 0.666 121.092 120.400 0.043 0.000 2.218 257 K HA 0.145 4.463 4.320 -0.004 0.000 0.214 257 K C 1.027 177.648 176.600 0.035 0.000 1.033 257 K CA 0.388 56.704 56.287 0.049 0.000 0.949 257 K CB -0.378 32.167 32.500 0.075 0.000 0.993 257 K HN 0.864 nan 8.250 nan 0.000 0.464 258 T N 0.400 114.981 114.554 0.044 0.000 2.902 258 T HA 0.393 4.741 4.350 -0.004 0.000 0.301 258 T C 0.258 174.983 174.700 0.041 0.000 1.012 258 T CA -0.459 61.666 62.100 0.042 0.000 1.151 258 T CB 0.954 69.856 68.868 0.057 0.000 0.946 258 T HN 0.280 nan 8.240 nan 0.000 0.542 259 A N 2.605 125.445 122.820 0.033 0.000 2.520 259 A HA 0.543 4.860 4.320 -0.004 0.000 0.245 259 A C 1.676 179.282 177.584 0.038 0.000 1.072 259 A CA 0.085 52.141 52.037 0.032 0.000 0.761 259 A CB -1.106 17.909 19.000 0.026 0.000 1.004 259 A HN 2.360 nan 8.150 nan 0.000 0.499 260 G N 1.061 109.884 108.800 0.038 0.000 2.176 260 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.253 260 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.253 260 G C 0.284 175.213 174.900 0.048 0.000 0.979 260 G CA 0.128 45.253 45.100 0.041 0.000 0.641 260 G HN 0.962 nan 8.290 nan 0.000 0.530 261 L N 1.196 122.452 121.223 0.055 0.000 2.534 261 L HA 0.455 4.792 4.340 -0.004 0.000 0.271 261 L C 0.849 177.770 176.870 0.084 0.000 1.178 261 L CA 0.339 55.220 54.840 0.067 0.000 0.907 261 L CB 0.511 42.616 42.059 0.076 0.000 1.164 261 L HN 0.474 nan 8.230 nan 0.000 0.482 262 R N 4.034 124.587 120.500 0.088 0.000 2.867 262 R HA 0.409 4.746 4.340 -0.004 0.000 0.268 262 R C -0.799 175.551 176.300 0.082 0.000 1.014 262 R CA -0.898 55.253 56.100 0.086 0.000 0.946 262 R CB 1.876 32.205 30.300 0.048 0.000 1.208 262 R HN 0.520 nan 8.270 nan 0.000 0.477 263 K N 1.390 121.801 120.400 0.019 0.000 2.258 263 K HA 0.119 4.436 4.320 -0.004 0.000 0.264 263 K C -0.405 176.117 176.600 -0.129 0.000 1.007 263 K CA -0.397 55.788 56.287 -0.168 0.000 0.941 263 K CB 0.574 32.972 32.500 -0.170 0.000 0.966 263 K HN 0.258 nan 8.250 nan 0.000 0.480 264 L N 2.860 123.971 121.223 -0.186 0.000 2.380 264 L HA 0.124 4.462 4.340 -0.004 0.000 0.273 264 L C -0.420 176.423 176.870 -0.045 0.000 1.138 264 L CA 0.844 55.647 54.840 -0.061 0.000 0.832 264 L CB 0.301 42.354 42.059 -0.011 0.000 1.124 264 L HN 0.451 nan 8.230 nan 0.000 0.454 265 K N 3.543 123.944 120.400 0.002 0.000 2.350 265 K HA 0.350 4.668 4.320 -0.004 0.000 0.241 265 K C 0.616 177.238 176.600 0.037 0.000 0.994 265 K CA -0.915 55.376 56.287 0.006 0.000 0.839 265 K CB 1.990 34.493 32.500 0.006 0.000 1.244 265 K HN 0.448 nan 8.250 nan 0.000 0.443 266 K N 1.000 121.420 120.400 0.033 0.000 2.103 266 K HA -0.209 4.109 4.320 -0.004 0.000 0.207 266 K C 1.325 177.958 176.600 0.054 0.000 1.048 266 K CA 1.636 57.953 56.287 0.049 0.000 0.930 266 K CB 0.027 32.549 32.500 0.037 0.000 0.716 266 K HN 0.414 nan 8.250 nan 0.000 0.444 267 E N 1.056 121.281 120.200 0.042 0.000 2.219 267 E HA -0.177 4.170 4.350 -0.004 0.000 0.198 267 E C 1.353 177.983 176.600 0.050 0.000 0.998 267 E CA 1.308 57.733 56.400 0.041 0.000 0.818 267 E CB -0.097 29.622 29.700 0.032 0.000 0.741 267 E HN 0.301 nan 8.360 nan 0.000 0.477 268 D N -0.334 120.102 120.400 0.061 0.000 2.213 268 D HA -0.052 4.586 4.640 -0.004 0.000 0.205 268 D C 1.839 178.189 176.300 0.084 0.000 0.961 268 D CA 0.153 54.195 54.000 0.070 0.000 0.853 268 D CB 0.045 40.891 40.800 0.077 0.000 0.967 268 D HN 0.100 nan 8.370 nan 0.000 0.496 269 I N 2.451 123.087 120.570 0.111 0.000 2.130 269 I HA -0.336 3.831 4.170 -0.004 0.000 0.241 269 I C 1.917 178.060 176.117 0.043 0.000 1.023 269 I CA 1.651 63.032 61.300 0.134 0.000 1.293 269 I CB -1.052 37.030 38.000 0.137 0.000 1.001 269 I HN 0.056 nan 8.210 nan 0.000 0.407 270 D N -0.016 120.420 120.400 0.061 0.000 2.103 270 D HA -0.254 4.384 4.640 -0.004 0.000 0.190 270 D C 2.131 178.460 176.300 0.049 0.000 0.997 270 D CA 1.641 55.689 54.000 0.079 0.000 0.833 270 D CB -0.323 40.520 40.800 0.071 0.000 0.961 270 D HN 0.497 nan 8.370 nan 0.000 0.447 271 Q N 0.479 120.303 119.800 0.039 0.000 2.096 271 Q HA -0.136 4.202 4.340 -0.004 0.000 0.204 271 Q C 2.291 178.302 176.000 0.019 0.000 0.982 271 Q CA 1.118 56.940 55.803 0.032 0.000 0.850 271 Q CB 0.179 28.942 28.738 0.042 0.000 0.901 271 Q HN 0.092 nan 8.270 nan 0.000 0.422 272 V N 0.389 120.305 119.914 0.005 0.000 2.270 272 V HA -0.224 3.894 4.120 -0.004 0.000 0.245 272 V C 2.020 178.033 176.094 -0.136 0.000 1.043 272 V CA 1.742 64.017 62.300 -0.042 0.000 1.014 272 V CB -0.830 30.974 31.823 -0.031 0.000 0.645 272 V HN 0.425 nan 8.190 nan 0.000 0.447 273 F N 1.313 120.915 119.950 -0.579 0.000 2.120 273 F HA -0.171 4.353 4.527 -0.004 0.000 0.300 273 F C 2.439 178.098 175.800 -0.235 0.000 1.095 273 F CA 1.815 59.337 58.000 -0.798 0.000 1.249 273 F CB -0.381 38.123 39.000 -0.828 0.000 0.995 273 F HN 0.150 nan 8.300 nan 0.000 0.480 274 E N 0.259 120.333 120.200 -0.211 0.000 2.047 274 E HA -0.200 4.147 4.350 -0.004 0.000 0.191 274 E C 2.300 178.869 176.600 -0.052 0.000 0.987 274 E CA 1.355 57.635 56.400 -0.199 0.000 0.799 274 E CB -0.976 28.675 29.700 -0.082 0.000 0.752 274 E HN 0.482 nan 8.360 nan 0.000 0.449 275 L N 0.512 121.771 121.223 0.060 0.000 2.012 275 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 275 L C 2.307 179.348 176.870 0.285 0.000 1.073 275 L CA 1.655 56.617 54.840 0.203 0.000 0.748 275 L CB -0.755 41.397 42.059 0.154 0.000 0.891 275 L HN 0.054 nan 8.230 nan 0.000 0.431 276 F N 0.354 120.345 119.950 0.068 0.000 2.171 276 F HA -0.176 4.348 4.527 -0.004 0.000 0.300 276 F C 2.286 178.198 175.800 0.187 0.000 1.090 276 F CA 1.641 59.739 58.000 0.164 0.000 1.293 276 F CB -0.378 38.699 39.000 0.129 0.000 1.013 276 F HN 0.024 nan 8.300 nan 0.000 0.486 277 K N 0.459 120.753 120.400 -0.176 0.000 2.057 277 K HA -0.133 4.184 4.320 -0.004 0.000 0.207 277 K C 2.398 178.900 176.600 -0.163 0.000 1.049 277 K CA 0.994 57.106 56.287 -0.292 0.000 0.931 277 K CB -0.506 31.756 32.500 -0.397 0.000 0.714 277 K HN 0.258 nan 8.250 nan 0.000 0.440 278 R N -0.522 119.956 120.500 -0.037 0.000 2.092 278 R HA -0.135 4.203 4.340 -0.004 0.000 0.231 278 R C 2.212 178.506 176.300 -0.010 0.000 1.119 278 R CA 1.139 57.205 56.100 -0.058 0.000 0.970 278 R CB -0.212 30.073 30.300 -0.025 0.000 0.864 278 R HN 0.236 nan 8.270 nan 0.000 0.440 279 Y N 0.946 121.355 120.300 0.182 0.000 2.206 279 Y HA -0.123 4.425 4.550 -0.004 0.000 0.292 279 Y C 2.345 178.221 175.900 -0.039 0.000 1.123 279 Y CA 1.448 59.701 58.100 0.255 0.000 1.142 279 Y CB -0.220 38.492 38.460 0.421 0.000 1.006 279 Y HN 0.002 nan 8.280 nan 0.000 0.518 280 Q N 0.177 119.999 119.800 0.036 0.000 2.368 280 Q HA -0.158 4.180 4.340 -0.004 0.000 0.210 280 Q C 1.883 177.805 176.000 -0.129 0.000 0.982 280 Q CA 1.432 57.238 55.803 0.005 0.000 0.884 280 Q CB -0.209 28.376 28.738 -0.255 0.000 0.933 280 Q HN 0.626 nan 8.270 nan 0.000 0.460 281 S N -0.211 115.355 115.700 -0.223 0.000 2.603 281 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 281 S C 1.480 175.899 174.600 -0.301 0.000 0.972 281 S CA 0.359 58.436 58.200 -0.206 0.000 0.935 281 S CB -0.207 62.881 63.200 -0.186 0.000 0.769 281 S HN 0.467 nan 8.310 nan 0.000 0.536 282 R N -0.097 120.072 120.500 -0.552 0.000 2.246 282 R HA 0.242 4.580 4.340 -0.004 0.000 0.199 282 R C -0.148 175.843 176.300 -0.515 0.000 0.984 282 R CA -0.005 55.730 56.100 -0.608 0.000 1.015 282 R CB -0.367 29.448 30.300 -0.809 0.000 0.930 282 R HN 0.434 nan 8.270 nan 0.000 0.475 283 F N 1.611 121.490 119.950 -0.119 0.000 2.370 283 F HA 0.253 4.778 4.527 -0.004 0.000 0.319 283 F C 1.341 177.102 175.800 -0.066 0.000 1.129 283 F CA -0.888 57.065 58.000 -0.078 0.000 1.109 283 F CB 1.209 40.178 39.000 -0.052 0.000 1.262 283 F HN -0.127 nan 8.300 nan 0.000 0.534 284 E N 0.334 120.624 120.200 0.150 0.000 2.400 284 E HA 0.080 4.427 4.350 -0.004 0.000 0.195 284 E C -0.632 175.994 176.600 0.045 0.000 1.012 284 E CA 0.231 56.663 56.400 0.054 0.000 0.875 284 E CB 0.614 30.327 29.700 0.021 0.000 0.859 284 E HN 0.205 nan 8.360 nan 0.000 0.498 285 L N 1.591 122.850 121.223 0.061 0.000 2.457 285 L HA 0.419 4.756 4.340 -0.004 0.000 0.266 285 L C -0.982 175.939 176.870 0.086 0.000 0.979 285 L CA -0.702 54.159 54.840 0.034 0.000 0.857 285 L CB 0.970 43.014 42.059 -0.025 0.000 1.213 285 L HN -0.011 nan 8.230 nan 0.000 0.418 286 I N 0.307 120.952 120.570 0.125 0.000 3.239 286 I HA 0.600 4.767 4.170 -0.004 0.000 0.314 286 I C -1.026 175.220 176.117 0.215 0.000 1.126 286 I CA -0.864 60.566 61.300 0.215 0.000 0.973 286 I CB 2.102 40.242 38.000 0.233 0.000 1.252 286 I HN 0.618 nan 8.210 nan 0.000 0.463 287 Q N 2.339 122.332 119.800 0.321 0.000 2.314 287 Q HA 0.512 4.849 4.340 -0.004 0.000 0.259 287 Q C -1.103 175.046 176.000 0.248 0.000 0.951 287 Q CA -0.751 55.171 55.803 0.198 0.000 0.909 287 Q CB 1.437 30.229 28.738 0.089 0.000 1.236 287 Q HN 0.672 nan 8.270 nan 0.000 0.444 288 I N 4.824 125.477 120.570 0.139 0.000 2.278 288 I HA 0.099 4.266 4.170 -0.004 0.000 0.300 288 I C -0.115 176.146 176.117 0.241 0.000 1.174 288 I CA -0.121 61.295 61.300 0.193 0.000 1.347 288 I CB -0.479 37.592 38.000 0.117 0.000 1.473 288 I HN 0.457 nan 8.210 nan 0.000 0.595 289 F N 3.565 123.724 119.950 0.349 0.000 2.545 289 F HA 0.109 4.633 4.527 -0.004 0.000 0.348 289 F C 1.446 177.500 175.800 0.422 0.000 1.163 289 F CA 0.226 58.478 58.000 0.421 0.000 1.331 289 F CB 0.813 40.220 39.000 0.678 0.000 1.138 289 F HN 0.395 nan 8.300 nan 0.000 0.602 290 T N -0.464 114.312 114.554 0.370 0.000 2.859 290 T HA 0.317 4.665 4.350 -0.004 0.000 0.281 290 T C 0.539 175.121 174.700 -0.197 0.000 1.005 290 T CA -1.068 61.142 62.100 0.182 0.000 1.025 290 T CB 1.647 70.581 68.868 0.110 0.000 0.977 290 T HN 0.513 nan 8.240 nan 0.000 0.458 291 K N 1.256 121.332 120.400 -0.540 0.000 2.444 291 K HA -0.157 4.161 4.320 -0.004 0.000 0.200 291 K C 1.563 178.040 176.600 -0.205 0.000 1.045 291 K CA 1.607 57.474 56.287 -0.700 0.000 0.934 291 K CB -0.272 32.057 32.500 -0.285 0.000 0.756 291 K HN 0.832 nan 8.250 nan 0.000 0.477 292 E N 1.549 121.710 120.200 -0.066 0.000 2.065 292 E HA -0.132 4.215 4.350 -0.004 0.000 0.191 292 E C 1.755 178.401 176.600 0.076 0.000 0.960 292 E CA 0.583 56.995 56.400 0.020 0.000 0.824 292 E CB 0.055 29.770 29.700 0.026 0.000 0.793 292 E HN 0.565 nan 8.360 nan 0.000 0.459 293 E N 0.031 120.292 120.200 0.102 0.000 2.274 293 E HA -0.168 4.179 4.350 -0.004 0.000 0.194 293 E C 2.002 178.750 176.600 0.246 0.000 0.996 293 E CA 0.510 57.004 56.400 0.156 0.000 0.840 293 E CB -0.480 29.262 29.700 0.071 0.000 0.772 293 E HN 0.297 nan 8.360 nan 0.000 0.491 294 F N 2.559 122.568 119.950 0.098 0.000 2.084 294 F HA -0.149 4.376 4.527 -0.004 0.000 0.296 294 F C 2.432 178.093 175.800 -0.232 0.000 1.111 294 F CA 2.054 59.951 58.000 -0.172 0.000 1.224 294 F CB 0.007 38.815 39.000 -0.321 0.000 0.991 294 F HN -0.030 nan 8.300 nan 0.000 0.471 295 E N -1.038 119.238 120.200 0.126 0.000 2.077 295 E HA -0.347 4.000 4.350 -0.004 0.000 0.193 295 E C 2.128 178.722 176.600 -0.011 0.000 0.989 295 E CA 1.524 57.971 56.400 0.079 0.000 0.800 295 E CB -0.433 29.336 29.700 0.115 0.000 0.746 295 E HN 0.688 nan 8.360 nan 0.000 0.452 296 H N -0.106 118.926 119.070 -0.062 0.000 2.457 296 H HA -0.011 4.543 4.556 -0.004 0.000 0.294 296 H C 1.807 177.102 175.328 -0.054 0.000 1.064 296 H CA 1.973 57.996 56.048 -0.041 0.000 1.330 296 H CB -0.006 29.738 29.762 -0.030 0.000 1.395 296 H HN 0.130 nan 8.280 nan 0.000 0.541 297 N N -1.028 117.478 118.700 -0.324 0.000 2.207 297 N HA -0.032 4.705 4.740 -0.004 0.000 0.182 297 N C 0.671 176.077 175.510 -0.174 0.000 1.020 297 N CA 1.349 54.157 53.050 -0.404 0.000 0.858 297 N CB 0.048 37.961 38.487 -0.957 0.000 0.991 297 N HN 0.386 nan 8.380 nan 0.000 0.427 298 F N -0.783 119.139 119.950 -0.046 0.000 2.720 298 F HA 0.399 4.923 4.527 -0.004 0.000 0.301 298 F C -0.030 175.696 175.800 -0.122 0.000 1.103 298 F CA -0.299 57.653 58.000 -0.081 0.000 1.291 298 F CB 0.844 39.711 39.000 -0.222 0.000 1.086 298 F HN -0.166 nan 8.300 nan 0.000 0.592 299 I N 0.963 121.530 120.570 -0.005 0.000 2.371 299 I HA 0.354 4.521 4.170 -0.004 0.000 0.282 299 I C 0.735 176.791 176.117 -0.102 0.000 1.031 299 I CA -0.560 60.703 61.300 -0.061 0.000 1.180 299 I CB 0.711 38.694 38.000 -0.028 0.000 1.336 299 I HN -0.004 nan 8.210 nan 0.000 0.467 300 G N 3.836 112.534 108.800 -0.169 0.000 2.588 300 G HA2 0.186 4.144 3.960 -0.004 0.000 0.278 300 G HA3 0.186 4.144 3.960 -0.004 0.000 0.278 300 G C -0.186 174.640 174.900 -0.124 0.000 1.307 300 G CA -0.325 44.665 45.100 -0.183 0.000 1.016 300 G HN 0.578 nan 8.290 nan 0.000 0.503 301 E N -0.195 119.952 120.200 -0.089 0.000 2.465 301 E HA 0.035 4.382 4.350 -0.004 0.000 0.260 301 E C 0.618 177.170 176.600 -0.080 0.000 0.980 301 E CA 0.228 56.597 56.400 -0.052 0.000 0.927 301 E CB 0.352 30.039 29.700 -0.022 0.000 0.934 301 E HN 0.399 nan 8.360 nan 0.000 0.459 302 E N 2.123 122.289 120.200 -0.057 0.000 2.369 302 E HA 0.075 4.422 4.350 -0.004 0.000 0.255 302 E C -0.449 176.118 176.600 -0.056 0.000 1.172 302 E CA 0.497 56.858 56.400 -0.064 0.000 0.932 302 E CB 0.472 30.146 29.700 -0.042 0.000 1.040 302 E HN 0.757 nan 8.360 nan 0.000 0.454 303 S N 0.190 115.856 115.700 -0.056 0.000 3.378 303 S HA -0.207 4.261 4.470 -0.004 0.000 0.365 303 S C -0.231 174.344 174.600 -0.042 0.000 0.951 303 S CA 0.385 58.559 58.200 -0.043 0.000 1.274 303 S CB -1.948 61.237 63.200 -0.026 0.000 0.915 303 S HN 0.364 nan 8.310 nan 0.000 0.513 304 L N 1.303 122.489 121.223 -0.061 0.000 2.331 304 L HA 0.672 5.010 4.340 -0.004 0.000 0.275 304 L C -1.488 175.356 176.870 -0.044 0.000 1.022 304 L CA -2.537 52.271 54.840 -0.052 0.000 0.812 304 L CB 0.987 43.003 42.059 -0.073 0.000 1.257 304 L HN 0.185 nan 8.230 nan 0.000 0.435 305 P HA 0.025 nan 4.420 nan 0.000 0.272 305 P C 0.561 177.865 177.300 0.008 0.000 1.230 305 P CA -0.578 62.519 63.100 -0.006 0.000 0.788 305 P CB 1.089 32.791 31.700 0.003 0.000 0.949 306 L N 1.746 122.990 121.223 0.035 0.000 2.079 306 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 306 L C 1.820 178.764 176.870 0.123 0.000 1.081 306 L CA 2.086 56.983 54.840 0.096 0.000 0.752 306 L CB -1.273 40.852 42.059 0.109 0.000 0.896 306 L HN 0.493 nan 8.230 nan 0.000 0.433 307 D N -2.028 118.412 120.400 0.067 0.000 2.348 307 D HA -0.176 4.462 4.640 -0.004 0.000 0.216 307 D C 1.326 177.655 176.300 0.049 0.000 0.970 307 D CA 0.625 54.657 54.000 0.053 0.000 0.889 307 D CB 0.042 40.856 40.800 0.024 0.000 0.912 307 D HN 0.351 nan 8.370 nan 0.000 0.524 308 K N 0.048 120.472 120.400 0.041 0.000 2.370 308 K HA 0.065 4.383 4.320 -0.004 0.000 0.194 308 K C 1.026 177.635 176.600 0.016 0.000 1.070 308 K CA -0.196 56.102 56.287 0.018 0.000 0.998 308 K CB 0.525 33.023 32.500 -0.004 0.000 0.911 308 K HN 0.229 nan 8.250 nan 0.000 0.533 309 Q N 1.472 121.279 119.800 0.011 0.000 2.315 309 Q HA -0.014 4.324 4.340 -0.004 0.000 0.289 309 Q C 0.662 176.653 176.000 -0.016 0.000 1.044 309 Q CA 0.046 55.779 55.803 -0.116 0.000 0.920 309 Q CB 0.904 29.437 28.738 -0.341 0.000 1.214 309 Q HN -0.128 nan 8.270 nan 0.000 0.392 310 V N 4.151 123.942 119.914 -0.205 0.000 3.212 310 V HA 0.156 4.274 4.120 -0.004 0.000 0.244 310 V C 0.518 176.370 176.094 -0.403 0.000 1.151 310 V CA 0.176 62.349 62.300 -0.212 0.000 1.119 310 V CB 0.669 32.284 31.823 -0.347 0.000 0.838 310 V HN 0.641 nan 8.190 nan 0.000 0.470 311 I N 0.987 121.193 120.570 -0.607 0.000 2.447 311 I HA 0.505 4.672 4.170 -0.004 0.000 0.287 311 I C -1.755 174.071 176.117 -0.485 0.000 1.023 311 I CA -0.621 60.381 61.300 -0.495 0.000 1.083 311 I CB 1.819 39.423 38.000 -0.660 0.000 1.245 311 I HN 0.064 nan 8.210 nan 0.000 0.434 312 F N 5.019 124.691 119.950 -0.463 0.000 2.426 312 F HA 0.470 4.994 4.527 -0.004 0.000 0.348 312 F C 0.372 175.869 175.800 -0.506 0.000 1.124 312 F CA -0.491 57.154 58.000 -0.592 0.000 1.008 312 F CB 1.799 40.219 39.000 -0.966 0.000 1.139 312 F HN 0.227 nan 8.300 nan 0.000 0.452 313 S N 3.174 118.617 115.700 -0.429 0.000 2.594 313 S HA 0.681 5.149 4.470 -0.004 0.000 0.296 313 S C -1.466 172.768 174.600 -0.611 0.000 1.124 313 S CA -0.745 57.248 58.200 -0.346 0.000 1.011 313 S CB 0.972 64.128 63.200 -0.074 0.000 1.016 313 S HN 0.393 nan 8.310 nan 0.000 0.485 314 Y N 0.587 120.578 120.300 -0.515 0.000 2.562 314 Y HA 0.807 5.355 4.550 -0.004 0.000 0.343 314 Y C -0.102 175.499 175.900 -0.498 0.000 1.025 314 Y CA -1.005 56.769 58.100 -0.543 0.000 1.082 314 Y CB 1.641 39.642 38.460 -0.766 0.000 1.264 314 Y HN 0.453 nan 8.280 nan 0.000 0.478 315 V N 1.930 121.784 119.914 -0.100 0.000 2.851 315 V HA 0.550 4.668 4.120 -0.004 0.000 0.307 315 V C -1.653 174.456 176.094 0.025 0.000 1.129 315 V CA -0.793 61.516 62.300 0.015 0.000 0.932 315 V CB 2.211 34.103 31.823 0.115 0.000 1.024 315 V HN 0.541 nan 8.190 nan 0.000 0.426 316 V N 5.678 125.620 119.914 0.048 0.000 2.383 316 V HA 0.470 4.587 4.120 -0.004 0.000 0.275 316 V C 0.084 176.210 176.094 0.054 0.000 1.036 316 V CA -0.248 62.084 62.300 0.053 0.000 0.889 316 V CB 1.461 33.321 31.823 0.061 0.000 0.985 316 V HN 0.899 nan 8.190 nan 0.000 0.459 317 E N 4.576 124.805 120.200 0.048 0.000 2.145 317 E HA 0.310 4.657 4.350 -0.004 0.000 0.262 317 E C -0.540 176.083 176.600 0.039 0.000 0.883 317 E CA -0.744 55.682 56.400 0.044 0.000 0.748 317 E CB 0.964 30.689 29.700 0.041 0.000 1.140 317 E HN 0.619 nan 8.360 nan 0.000 0.417 318 Q N 3.465 123.288 119.800 0.038 0.000 2.454 318 Q HA 0.056 4.394 4.340 -0.004 0.000 0.247 318 Q C -1.700 174.318 176.000 0.031 0.000 1.028 318 Q CA -1.409 54.415 55.803 0.034 0.000 0.910 318 Q CB 0.320 29.079 28.738 0.034 0.000 1.276 318 Q HN 0.485 nan 8.270 nan 0.000 0.489 319 P HA -0.236 nan 4.420 nan 0.000 0.217 319 P C 0.701 178.015 177.300 0.024 0.000 1.148 319 P CA 1.711 64.826 63.100 0.025 0.000 0.834 319 P CB 0.154 31.867 31.700 0.023 0.000 0.783 320 D N -1.952 118.464 120.400 0.026 0.000 2.085 320 D HA -0.056 4.581 4.640 -0.004 0.000 0.199 320 D C 1.708 178.024 176.300 0.027 0.000 0.981 320 D CA 1.968 55.984 54.000 0.025 0.000 0.834 320 D CB -0.765 40.050 40.800 0.026 0.000 0.992 320 D HN 0.311 nan 8.370 nan 0.000 0.457 321 G N 0.257 109.075 108.800 0.030 0.000 3.578 321 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.220 321 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.220 321 G C 0.075 174.997 174.900 0.036 0.000 0.933 321 G CA -0.218 44.901 45.100 0.032 0.000 0.847 321 G HN 0.342 nan 8.290 nan 0.000 0.612 322 K N 1.277 121.700 120.400 0.037 0.000 2.447 322 K HA 0.424 4.741 4.320 -0.004 0.000 0.281 322 K C -0.153 176.473 176.600 0.044 0.000 1.031 322 K CA -0.184 56.128 56.287 0.041 0.000 1.019 322 K CB 0.207 32.732 32.500 0.042 0.000 0.918 322 K HN 0.178 nan 8.250 nan 0.000 0.476 323 I N 4.594 125.194 120.570 0.049 0.000 2.312 323 I HA 0.009 4.176 4.170 -0.004 0.000 0.291 323 I C 1.024 177.172 176.117 0.051 0.000 1.031 323 I CA -0.086 61.248 61.300 0.056 0.000 1.293 323 I CB 1.613 39.653 38.000 0.066 0.000 1.403 323 I HN 0.782 nan 8.210 nan 0.000 0.484 324 T N 3.642 118.222 114.554 0.044 0.000 3.033 324 T HA 0.092 4.440 4.350 -0.004 0.000 0.248 324 T C -0.314 174.389 174.700 0.005 0.000 1.040 324 T CA 0.470 62.580 62.100 0.016 0.000 1.133 324 T CB 0.076 68.955 68.868 0.019 0.000 0.895 324 T HN 0.663 nan 8.240 nan 0.000 0.465 325 D N -0.198 120.238 120.400 0.060 0.000 2.602 325 D HA 0.558 5.196 4.640 -0.004 0.000 0.236 325 D C -1.289 175.126 176.300 0.191 0.000 1.209 325 D CA -0.760 53.303 54.000 0.104 0.000 0.831 325 D CB 1.264 42.115 40.800 0.085 0.000 1.478 325 D HN 0.168 nan 8.370 nan 0.000 0.438 326 F N 0.829 120.803 119.950 0.040 0.000 2.596 326 F HA 0.731 5.256 4.527 -0.004 0.000 0.311 326 F C -2.186 173.677 175.800 0.104 0.000 1.116 326 F CA -1.095 56.895 58.000 -0.017 0.000 0.957 326 F CB 1.381 40.385 39.000 0.006 0.000 1.250 326 F HN 0.437 nan 8.300 nan 0.000 0.444 327 F N 1.957 121.451 119.950 -0.760 0.000 2.692 327 F HA 0.906 5.431 4.527 -0.004 0.000 0.320 327 F C -1.220 174.145 175.800 -0.724 0.000 1.123 327 F CA -0.709 56.877 58.000 -0.691 0.000 0.961 327 F CB 1.741 40.630 39.000 -0.184 0.000 1.383 327 F HN 0.708 nan 8.300 nan 0.000 0.483 328 S N 0.711 116.458 115.700 0.078 0.000 2.543 328 S HA 0.800 5.268 4.470 -0.004 0.000 0.274 328 S C -1.514 173.418 174.600 0.554 0.000 1.149 328 S CA -0.812 57.487 58.200 0.166 0.000 0.866 328 S CB 1.531 64.691 63.200 -0.066 0.000 1.111 328 S HN 1.398 nan 8.310 nan 0.000 0.457 329 F N -0.312 119.947 119.950 0.515 0.000 2.629 329 F HA 0.926 5.450 4.527 -0.004 0.000 0.316 329 F C -0.894 175.173 175.800 0.446 0.000 1.081 329 F CA -1.518 56.775 58.000 0.488 0.000 0.954 329 F CB 0.593 39.899 39.000 0.511 0.000 1.337 329 F HN 0.820 nan 8.300 nan 0.000 0.474 330 Y N -0.746 119.850 120.300 0.492 0.000 2.621 330 Y HA 0.787 5.335 4.550 -0.004 0.000 0.334 330 Y C -0.803 175.347 175.900 0.417 0.000 1.074 330 Y CA -1.739 56.515 58.100 0.256 0.000 1.149 330 Y CB 1.451 39.880 38.460 -0.052 0.000 1.302 330 Y HN 0.765 nan 8.280 nan 0.000 0.501 331 S N 2.335 118.345 115.700 0.515 0.000 2.669 331 S HA 0.490 4.957 4.470 -0.004 0.000 0.315 331 S C -1.538 173.234 174.600 0.286 0.000 1.106 331 S CA -0.700 57.716 58.200 0.360 0.000 1.107 331 S CB -0.099 63.282 63.200 0.302 0.000 0.990 331 S HN 0.756 nan 8.310 nan 0.000 0.471 332 L N 7.863 129.252 121.223 0.277 0.000 2.384 332 L HA 0.517 4.854 4.340 -0.004 0.000 0.261 332 L C -2.290 174.602 176.870 0.036 0.000 1.024 332 L CA -2.063 52.793 54.840 0.026 0.000 0.899 332 L CB 1.858 43.871 42.059 -0.077 0.000 1.243 332 L HN 0.510 nan 8.230 nan 0.000 0.449 333 P HA 0.215 nan 4.420 nan 0.000 0.275 333 P C -0.916 176.469 177.300 0.141 0.000 1.266 333 P CA -0.097 62.969 63.100 -0.056 0.000 0.793 333 P CB 1.090 32.755 31.700 -0.059 0.000 1.074 334 F N -1.483 118.323 119.950 -0.240 0.000 2.575 334 F HA 0.341 4.865 4.527 -0.005 0.000 0.330 334 F C 0.684 176.408 175.800 -0.127 0.000 1.056 334 F CA -0.807 57.066 58.000 -0.211 0.000 0.964 334 F CB 2.286 41.114 39.000 -0.287 0.000 1.258 334 F HN 0.053 nan 8.300 nan 0.000 0.484 335 T N 2.508 117.098 114.554 0.060 0.000 2.829 335 T HA 0.463 4.810 4.350 -0.004 0.000 0.282 335 T C -0.734 174.019 174.700 0.089 0.000 0.990 335 T CA -0.342 61.783 62.100 0.043 0.000 1.028 335 T CB 1.563 70.441 68.868 0.018 0.000 0.951 335 T HN 0.200 nan 8.240 nan 0.000 0.460 336 I N 3.591 124.206 120.570 0.074 0.000 2.405 336 I HA 0.328 4.496 4.170 -0.004 0.000 0.280 336 I C -0.381 175.791 176.117 0.091 0.000 1.027 336 I CA -0.328 61.038 61.300 0.110 0.000 1.161 336 I CB 0.500 38.533 38.000 0.055 0.000 1.300 336 I HN 0.477 nan 8.210 nan 0.000 0.463 337 L N 6.370 127.650 121.223 0.094 0.000 2.439 337 L HA 0.463 4.800 4.340 -0.004 0.000 0.259 337 L C 0.903 177.811 176.870 0.062 0.000 1.129 337 L CA -0.691 54.184 54.840 0.058 0.000 0.803 337 L CB 0.244 42.323 42.059 0.033 0.000 1.161 337 L HN 0.590 nan 8.230 nan 0.000 0.462 338 N N 0.112 118.834 118.700 0.038 0.000 2.828 338 N HA -0.218 4.520 4.740 -0.004 0.000 0.248 338 N C -0.415 175.113 175.510 0.031 0.000 1.044 338 N CA 0.835 53.904 53.050 0.030 0.000 0.851 338 N CB -1.396 37.110 38.487 0.031 0.000 1.136 338 N HN 0.726 nan 8.380 nan 0.000 0.572 339 N N 0.632 119.355 118.700 0.039 0.000 2.479 339 N HA 0.259 4.996 4.740 -0.004 0.000 0.261 339 N C 0.786 176.299 175.510 0.004 0.000 0.979 339 N CA 0.088 53.160 53.050 0.037 0.000 0.930 339 N CB 0.859 39.398 38.487 0.086 0.000 1.172 339 N HN 0.016 nan 8.380 nan 0.000 0.499 340 T N 2.379 116.920 114.554 -0.022 0.000 2.699 340 T HA -0.154 4.194 4.350 -0.004 0.000 0.268 340 T C 1.544 176.179 174.700 -0.108 0.000 1.036 340 T CA 1.247 63.315 62.100 -0.053 0.000 1.147 340 T CB 0.292 69.128 68.868 -0.054 0.000 0.862 340 T HN 0.477 nan 8.240 nan 0.000 0.446 341 K N -0.583 119.714 120.400 -0.172 0.000 2.284 341 K HA 0.104 4.421 4.320 -0.004 0.000 0.198 341 K C -0.463 175.762 176.600 -0.624 0.000 1.048 341 K CA 0.464 56.498 56.287 -0.422 0.000 0.987 341 K CB 0.389 32.554 32.500 -0.558 0.000 0.800 341 K HN 0.405 nan 8.250 nan 0.000 0.486 342 Y N -0.292 119.980 120.300 -0.047 0.000 2.477 342 Y HA 0.253 4.803 4.550 -0.001 0.000 0.347 342 Y C 0.624 176.497 175.900 -0.044 0.000 0.981 342 Y CA -1.025 57.041 58.100 -0.057 0.000 1.033 342 Y CB 1.813 40.222 38.460 -0.085 0.000 1.245 342 Y HN -0.297 nan 8.280 nan 0.000 0.455 343 K N 0.615 121.085 120.400 0.117 0.000 2.365 343 K HA 0.191 4.508 4.320 -0.004 0.000 0.195 343 K C -0.923 175.704 176.600 0.044 0.000 1.079 343 K CA 0.441 56.763 56.287 0.058 0.000 0.979 343 K CB 0.410 32.928 32.500 0.031 0.000 0.929 343 K HN 0.854 nan 8.250 nan 0.000 0.523 344 D N -0.175 120.244 120.400 0.031 0.000 2.803 344 D HA 0.285 4.923 4.640 -0.004 0.000 0.218 344 D C -1.289 174.949 176.300 -0.104 0.000 1.245 344 D CA -0.625 53.363 54.000 -0.021 0.000 0.821 344 D CB 1.037 41.830 40.800 -0.012 0.000 1.626 344 D HN -0.160 nan 8.370 nan 0.000 0.487 345 L N 1.036 122.153 121.223 -0.177 0.000 2.317 345 L HA 0.799 5.136 4.340 -0.004 0.000 0.281 345 L C 0.173 176.865 176.870 -0.298 0.000 1.024 345 L CA -0.127 54.513 54.840 -0.334 0.000 0.810 345 L CB 1.674 43.391 42.059 -0.570 0.000 1.240 345 L HN 0.693 nan 8.230 nan 0.000 0.427 346 G N 6.047 114.666 108.800 -0.302 0.000 2.325 346 G HA2 0.572 4.530 3.960 -0.004 0.000 0.298 346 G HA3 0.572 4.530 3.960 -0.004 0.000 0.298 346 G C -0.780 173.906 174.900 -0.358 0.000 1.134 346 G CA -0.355 44.588 45.100 -0.262 0.000 0.876 346 G HN 0.585 nan 8.290 nan 0.000 0.452 347 I N 2.316 122.675 120.570 -0.351 0.000 2.439 347 I HA 0.390 4.558 4.170 -0.004 0.000 0.285 347 I C 0.550 176.473 176.117 -0.324 0.000 1.021 347 I CA -0.749 60.264 61.300 -0.479 0.000 1.091 347 I CB 2.248 39.803 38.000 -0.741 0.000 1.242 347 I HN 0.538 nan 8.210 nan 0.000 0.439 348 G N 5.313 113.929 108.800 -0.307 0.000 2.343 348 G HA2 0.597 4.555 3.960 -0.004 0.000 0.319 348 G HA3 0.597 4.555 3.960 -0.004 0.000 0.319 348 G C -1.450 173.300 174.900 -0.251 0.000 1.126 348 G CA -0.239 44.811 45.100 -0.084 0.000 0.889 348 G HN 0.374 nan 8.290 nan 0.000 0.457 349 Y N 1.628 121.764 120.300 -0.273 0.000 2.334 349 Y HA 0.324 4.871 4.550 -0.004 0.000 0.336 349 Y C 0.315 176.085 175.900 -0.217 0.000 0.960 349 Y CA -1.217 56.624 58.100 -0.432 0.000 1.164 349 Y CB 1.846 39.856 38.460 -0.750 0.000 1.155 349 Y HN 0.470 nan 8.280 nan 0.000 0.478 350 L N 4.299 125.399 121.223 -0.205 0.000 2.559 350 L HA -0.045 4.293 4.340 -0.004 0.000 0.274 350 L C -0.400 176.730 176.870 0.433 0.000 1.205 350 L CA 0.562 55.483 54.840 0.135 0.000 0.907 350 L CB -0.227 41.763 42.059 -0.116 0.000 1.153 350 L HN 0.702 nan 8.230 nan 0.000 0.490 351 Y N 5.014 125.574 120.300 0.433 0.000 2.854 351 Y HA 0.350 4.898 4.550 -0.004 0.000 0.174 351 Y C -0.331 175.772 175.900 0.338 0.000 0.895 351 Y CA -0.386 58.005 58.100 0.485 0.000 1.392 351 Y CB -0.221 38.680 38.460 0.735 0.000 1.071 351 Y HN 0.487 nan 8.280 nan 0.000 0.446 352 Y N 0.663 121.089 120.300 0.209 0.000 2.352 352 Y HA 0.416 4.963 4.550 -0.004 0.000 0.326 352 Y C -1.000 175.009 175.900 0.182 0.000 1.166 352 Y CA -0.460 57.688 58.100 0.080 0.000 1.182 352 Y CB 0.987 39.368 38.460 -0.131 0.000 1.216 352 Y HN 0.242 nan 8.280 nan 0.000 0.474 353 Y N -0.511 120.013 120.300 0.374 0.000 2.597 353 Y HA 0.932 5.480 4.550 -0.004 0.000 0.340 353 Y C -1.474 174.596 175.900 0.283 0.000 1.097 353 Y CA -1.857 56.394 58.100 0.251 0.000 1.037 353 Y CB 1.271 39.811 38.460 0.134 0.000 1.305 353 Y HN 0.648 nan 8.280 nan 0.000 0.463 354 A N 1.456 124.455 122.820 0.297 0.000 2.488 354 A HA 0.754 5.072 4.320 -0.004 0.000 0.298 354 A C -1.211 176.289 177.584 -0.141 0.000 1.044 354 A CA -0.329 51.569 52.037 -0.232 0.000 0.693 354 A CB 1.804 21.046 19.000 0.403 0.000 1.272 354 A HN 1.118 nan 8.150 nan 0.000 0.402 355 T N 0.061 114.380 114.554 -0.392 0.000 2.923 355 T HA 0.491 4.839 4.350 -0.004 0.000 0.311 355 T C -0.806 173.643 174.700 -0.419 0.000 1.183 355 T CA 0.184 62.170 62.100 -0.191 0.000 1.020 355 T CB 1.437 70.278 68.868 -0.045 0.000 1.165 355 T HN 0.829 nan 8.240 nan 0.000 0.482 356 D N 2.420 122.470 120.400 -0.583 0.000 2.342 356 D HA 0.261 4.899 4.640 -0.004 0.000 0.221 356 D C 1.625 177.719 176.300 -0.343 0.000 1.101 356 D CA 0.261 53.583 54.000 -1.131 0.000 0.837 356 D CB -0.077 40.253 40.800 -0.784 0.000 0.938 356 D HN 0.520 nan 8.370 nan 0.000 0.508 357 A N 1.232 123.985 122.820 -0.111 0.000 2.178 357 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 357 A C 1.327 178.993 177.584 0.137 0.000 1.157 357 A CA 1.393 53.458 52.037 0.047 0.000 0.689 357 A CB -0.256 18.769 19.000 0.041 0.000 0.787 357 A HN 0.396 nan 8.150 nan 0.000 0.465 358 D N -2.751 117.780 120.400 0.219 0.000 2.513 358 D HA 0.093 4.730 4.640 -0.004 0.000 0.222 358 D C 0.781 177.420 176.300 0.565 0.000 1.210 358 D CA -0.428 53.731 54.000 0.266 0.000 0.825 358 D CB -1.059 39.782 40.800 0.068 0.000 1.037 358 D HN 0.467 nan 8.370 nan 0.000 0.506 359 F N 0.932 121.024 119.950 0.237 0.000 2.604 359 F HA 0.061 4.585 4.527 -0.004 0.000 0.298 359 F C 2.137 178.039 175.800 0.170 0.000 1.131 359 F CA 0.389 58.496 58.000 0.178 0.000 1.457 359 F CB 0.330 39.415 39.000 0.141 0.000 1.095 359 F HN -0.046 nan 8.300 nan 0.000 0.574 360 Q N -0.619 119.427 119.800 0.410 0.000 2.319 360 Q HA 0.067 4.404 4.340 -0.004 0.000 0.202 360 Q C -0.442 175.592 176.000 0.057 0.000 0.896 360 Q CA 0.066 55.976 55.803 0.178 0.000 0.942 360 Q CB 0.372 29.158 28.738 0.080 0.000 1.083 360 Q HN 0.211 nan 8.270 nan 0.000 0.510 361 F N 0.498 120.505 119.950 0.095 0.000 2.397 361 F HA 0.213 4.738 4.527 -0.004 0.000 0.331 361 F C 1.332 177.153 175.800 0.035 0.000 1.090 361 F CA -0.519 57.521 58.000 0.067 0.000 1.065 361 F CB 1.046 40.097 39.000 0.086 0.000 1.184 361 F HN -0.251 nan 8.300 nan 0.000 0.499 362 K N 0.541 121.039 120.400 0.164 0.000 1.975 362 K HA -0.101 4.216 4.320 -0.004 0.000 0.217 362 K C -0.011 176.635 176.600 0.077 0.000 1.037 362 K CA 1.168 57.502 56.287 0.079 0.000 0.971 362 K CB -0.285 32.241 32.500 0.042 0.000 0.749 362 K HN 0.612 nan 8.250 nan 0.000 0.444 363 D N 0.247 120.701 120.400 0.090 0.000 2.304 363 D HA -0.006 4.632 4.640 -0.004 0.000 0.250 363 D C 0.944 177.310 176.300 0.110 0.000 1.107 363 D CA -0.081 53.956 54.000 0.061 0.000 0.885 363 D CB 1.132 41.965 40.800 0.056 0.000 1.192 363 D HN 0.111 nan 8.370 nan 0.000 0.436 364 R N 2.915 123.453 120.500 0.064 0.000 2.081 364 R HA -0.131 4.207 4.340 -0.004 0.000 0.235 364 R C 0.981 177.454 176.300 0.288 0.000 1.131 364 R CA 1.145 57.324 56.100 0.130 0.000 0.960 364 R CB -0.206 30.129 30.300 0.058 0.000 0.856 364 R HN 0.491 nan 8.270 nan 0.000 0.436 365 F N 1.524 121.465 119.950 -0.015 0.000 2.811 365 F HA 0.113 4.638 4.527 -0.004 0.000 0.301 365 F C 0.169 175.969 175.800 -0.001 0.000 1.151 365 F CA -0.782 57.211 58.000 -0.012 0.000 1.412 365 F CB -0.854 38.140 39.000 -0.011 0.000 1.113 365 F HN 0.041 nan 8.300 nan 0.000 0.579 366 D N 0.988 121.499 120.400 0.186 0.000 2.533 366 D HA -0.057 4.581 4.640 -0.004 0.000 0.236 366 D C -1.633 174.707 176.300 0.066 0.000 1.137 366 D CA -0.886 53.193 54.000 0.132 0.000 0.867 366 D CB 1.063 41.973 40.800 0.184 0.000 1.170 366 D HN -0.053 nan 8.370 nan 0.000 0.474 367 P HA -0.200 nan 4.420 nan 0.000 0.217 367 P C 0.717 178.026 177.300 0.014 0.000 1.151 367 P CA 1.629 64.741 63.100 0.019 0.000 0.849 367 P CB 0.168 31.886 31.700 0.031 0.000 0.787 368 K N -1.168 119.271 120.400 0.066 0.000 2.228 368 K HA 0.088 4.406 4.320 -0.004 0.000 0.202 368 K C 2.059 178.599 176.600 -0.100 0.000 1.051 368 K CA 0.962 57.306 56.287 0.096 0.000 0.960 368 K CB -0.322 32.331 32.500 0.255 0.000 0.743 368 K HN 0.037 nan 8.250 nan 0.000 0.458 369 A N 0.864 123.540 122.820 -0.241 0.000 1.968 369 A HA -0.101 4.217 4.320 -0.004 0.000 0.217 369 A C 2.104 179.445 177.584 -0.406 0.000 1.169 369 A CA 1.606 53.188 52.037 -0.759 0.000 0.638 369 A CB -0.619 18.174 19.000 -0.345 0.000 0.812 369 A HN 0.164 nan 8.150 nan 0.000 0.446 370 T N -0.288 114.156 114.554 -0.184 0.000 2.701 370 T HA -0.124 4.224 4.350 -0.004 0.000 0.263 370 T C 2.008 176.651 174.700 -0.096 0.000 1.040 370 T CA 1.494 63.526 62.100 -0.115 0.000 1.147 370 T CB -0.194 68.615 68.868 -0.098 0.000 0.865 370 T HN 0.553 nan 8.240 nan 0.000 0.426 371 K N 1.106 121.456 120.400 -0.084 0.000 2.074 371 K HA -0.150 4.168 4.320 -0.004 0.000 0.209 371 K C 2.412 178.981 176.600 -0.051 0.000 1.048 371 K CA 1.509 57.769 56.287 -0.046 0.000 0.926 371 K CB -0.330 32.162 32.500 -0.014 0.000 0.713 371 K HN 0.305 nan 8.250 nan 0.000 0.444 372 A N 1.337 124.086 122.820 -0.118 0.000 1.930 372 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 372 A C 2.131 179.681 177.584 -0.057 0.000 1.175 372 A CA 0.945 52.925 52.037 -0.096 0.000 0.627 372 A CB -0.428 18.435 19.000 -0.229 0.000 0.815 372 A HN 0.379 nan 8.150 nan 0.000 0.443 373 L N -0.812 120.368 121.223 -0.072 0.000 2.044 373 L HA -0.133 4.205 4.340 -0.004 0.000 0.205 373 L C 2.610 179.514 176.870 0.055 0.000 1.075 373 L CA 1.963 56.818 54.840 0.024 0.000 0.747 373 L CB -0.367 41.730 42.059 0.062 0.000 0.903 373 L HN 0.501 nan 8.230 nan 0.000 0.435 374 K N -0.835 119.586 120.400 0.035 0.000 2.032 374 K HA -0.248 4.070 4.320 -0.004 0.000 0.209 374 K C 1.885 178.507 176.600 0.036 0.000 1.048 374 K CA 2.033 58.351 56.287 0.052 0.000 0.927 374 K CB -0.193 32.323 32.500 0.026 0.000 0.712 374 K HN 0.125 nan 8.250 nan 0.000 0.441 375 T N -0.363 114.199 114.554 0.013 0.000 3.098 375 T HA -0.051 4.296 4.350 -0.004 0.000 0.266 375 T C 1.585 176.284 174.700 -0.002 0.000 1.145 375 T CA 0.968 63.069 62.100 0.002 0.000 1.092 375 T CB -0.077 68.792 68.868 0.001 0.000 0.908 375 T HN 0.170 nan 8.240 nan 0.000 0.526 376 R N -0.392 120.113 120.500 0.008 0.000 2.191 376 R HA 0.423 4.761 4.340 -0.004 0.000 0.196 376 R C 2.148 178.431 176.300 -0.027 0.000 0.991 376 R CA 0.503 56.605 56.100 0.003 0.000 1.075 376 R CB -0.577 29.737 30.300 0.023 0.000 1.040 376 R HN 0.346 nan 8.270 nan 0.000 0.526 377 L N -0.272 120.938 121.223 -0.023 0.000 2.131 377 L HA -0.191 4.146 4.340 -0.004 0.000 0.210 377 L C 2.058 178.783 176.870 -0.240 0.000 1.092 377 L CA 1.054 55.810 54.840 -0.140 0.000 0.759 377 L CB -0.352 41.711 42.059 0.007 0.000 0.903 377 L HN 0.293 nan 8.230 nan 0.000 0.435 378 C N -0.039 119.213 119.300 -0.081 0.000 2.446 378 C HA -0.133 4.325 4.460 -0.004 0.000 0.277 378 C C 2.663 177.606 174.990 -0.078 0.000 1.275 378 C CA 0.659 59.644 59.018 -0.055 0.000 1.727 378 C CB -0.520 27.216 27.740 -0.006 0.000 2.010 378 C HN 0.510 nan 8.230 nan 0.000 0.486 379 E N 0.425 120.581 120.200 -0.073 0.000 2.058 379 E HA -0.202 4.145 4.350 -0.004 0.000 0.194 379 E C 2.062 178.631 176.600 -0.052 0.000 0.997 379 E CA 1.205 57.576 56.400 -0.048 0.000 0.801 379 E CB -0.188 29.496 29.700 -0.026 0.000 0.746 379 E HN 0.586 nan 8.360 nan 0.000 0.450 380 L N 0.196 121.350 121.223 -0.114 0.000 1.976 380 L HA -0.218 4.119 4.340 -0.004 0.000 0.209 380 L C 2.326 178.855 176.870 -0.569 0.000 1.071 380 L CA 0.806 55.534 54.840 -0.186 0.000 0.746 380 L CB -0.292 41.686 42.059 -0.135 0.000 0.890 380 L HN 0.173 nan 8.230 nan 0.000 0.432 381 I N -1.410 118.775 120.570 -0.641 0.000 2.439 381 I HA -0.262 3.905 4.170 -0.004 0.000 0.251 381 I C 2.252 178.125 176.117 -0.406 0.000 1.139 381 I CA 1.065 61.933 61.300 -0.720 0.000 1.438 381 I CB -0.776 36.631 38.000 -0.988 0.000 1.085 381 I HN 0.154 nan 8.210 nan 0.000 0.427 382 Y N 1.822 121.919 120.300 -0.338 0.000 2.128 382 Y HA -0.320 4.228 4.550 -0.004 0.000 0.284 382 Y C 2.253 177.967 175.900 -0.309 0.000 1.154 382 Y CA 1.943 59.896 58.100 -0.245 0.000 1.149 382 Y CB -0.257 38.106 38.460 -0.162 0.000 0.976 382 Y HN 0.196 nan 8.280 nan 0.000 0.505 383 D N -0.031 120.251 120.400 -0.197 0.000 2.149 383 D HA -0.191 4.446 4.640 -0.004 0.000 0.198 383 D C 2.265 178.302 176.300 -0.439 0.000 0.990 383 D CA 1.393 55.245 54.000 -0.246 0.000 0.839 383 D CB -0.584 40.184 40.800 -0.053 0.000 0.948 383 D HN 0.500 nan 8.370 nan 0.000 0.460 384 A N 0.251 122.662 122.820 -0.681 0.000 1.933 384 A HA -0.195 4.122 4.320 -0.004 0.000 0.218 384 A C 2.495 179.416 177.584 -1.106 0.000 1.175 384 A CA 1.329 52.868 52.037 -0.829 0.000 0.628 384 A CB -0.859 17.556 19.000 -0.975 0.000 0.814 384 A HN 0.370 nan 8.150 nan 0.000 0.444 385 C N -0.680 118.007 119.300 -1.022 0.000 2.435 385 C HA -0.012 4.446 4.460 -0.004 0.000 0.279 385 C C 2.499 177.020 174.990 -0.781 0.000 1.321 385 C CA 0.732 59.139 59.018 -1.018 0.000 1.752 385 C CB -1.359 25.938 27.740 -0.739 0.000 1.959 385 C HN 0.625 nan 8.230 nan 0.000 0.500 386 I N 0.819 120.988 120.570 -0.668 0.000 2.315 386 I HA -0.181 3.987 4.170 -0.004 0.000 0.248 386 I C 2.293 178.169 176.117 -0.402 0.000 1.117 386 I CA 1.524 62.533 61.300 -0.484 0.000 1.404 386 I CB -0.362 37.406 38.000 -0.388 0.000 1.071 386 I HN 0.312 nan 8.210 nan 0.000 0.419 387 L N 0.431 121.392 121.223 -0.437 0.000 2.109 387 L HA -0.079 4.259 4.340 -0.004 0.000 0.207 387 L C 2.830 179.500 176.870 -0.334 0.000 1.086 387 L CA 1.092 55.754 54.840 -0.297 0.000 0.760 387 L CB -0.744 41.145 42.059 -0.284 0.000 0.910 387 L HN 0.181 nan 8.230 nan 0.000 0.437 388 A N 0.392 122.775 122.820 -0.729 0.000 1.930 388 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 388 A C 2.320 179.606 177.584 -0.497 0.000 1.175 388 A CA 1.919 53.470 52.037 -0.811 0.000 0.627 388 A CB -0.358 17.891 19.000 -1.252 0.000 0.815 388 A HN 0.272 nan 8.150 nan 0.000 0.443 389 K N 0.478 120.601 120.400 -0.463 0.000 2.026 389 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 389 K C 1.504 177.969 176.600 -0.227 0.000 1.048 389 K CA 2.001 58.093 56.287 -0.325 0.000 0.929 389 K CB -0.340 31.966 32.500 -0.323 0.000 0.713 389 K HN 0.401 nan 8.250 nan 0.000 0.439 390 N N 0.103 118.682 118.700 -0.201 0.000 2.364 390 N HA -0.067 4.670 4.740 -0.004 0.000 0.183 390 N C 0.490 175.961 175.510 -0.065 0.000 1.022 390 N CA 1.206 54.190 53.050 -0.109 0.000 0.883 390 N CB -0.087 38.356 38.487 -0.074 0.000 0.965 390 N HN 0.331 nan 8.380 nan 0.000 0.438 391 A N 0.358 123.116 122.820 -0.104 0.000 2.532 391 A HA 0.184 4.501 4.320 -0.004 0.000 0.273 391 A C -0.086 177.442 177.584 -0.093 0.000 1.342 391 A CA -0.451 51.551 52.037 -0.059 0.000 0.929 391 A CB -0.433 18.477 19.000 -0.149 0.000 1.051 391 A HN 0.165 nan 8.150 nan 0.000 0.521 392 N N 0.158 118.793 118.700 -0.108 0.000 2.705 392 N HA -0.148 4.590 4.740 -0.004 0.000 0.255 392 N C -0.345 175.076 175.510 -0.148 0.000 1.008 392 N CA 1.506 54.490 53.050 -0.110 0.000 0.742 392 N CB -1.263 37.188 38.487 -0.062 0.000 0.906 392 N HN 0.687 nan 8.380 nan 0.000 0.541 393 M N -0.815 118.661 119.600 -0.208 0.000 2.644 393 M HA 0.341 4.819 4.480 -0.004 0.000 0.316 393 M C 0.678 176.813 176.300 -0.275 0.000 1.200 393 M CA -0.813 54.338 55.300 -0.247 0.000 0.944 393 M CB 1.429 33.861 32.600 -0.279 0.000 1.691 393 M HN -0.204 nan 8.290 nan 0.000 0.471 394 D N 0.252 120.464 120.400 -0.313 0.000 2.380 394 D HA 0.185 4.822 4.640 -0.004 0.000 0.212 394 D C -0.051 176.054 176.300 -0.325 0.000 1.021 394 D CA 0.759 54.565 54.000 -0.324 0.000 0.884 394 D CB 1.330 41.898 40.800 -0.385 0.000 1.001 394 D HN 0.270 nan 8.370 nan 0.000 0.506 395 V N 0.393 120.094 119.914 -0.356 0.000 2.925 395 V HA 0.492 4.610 4.120 -0.004 0.000 0.311 395 V C -2.013 173.921 176.094 -0.265 0.000 1.104 395 V CA -0.910 61.194 62.300 -0.326 0.000 0.954 395 V CB 2.933 34.514 31.823 -0.403 0.000 1.022 395 V HN -0.078 nan 8.190 nan 0.000 0.427 396 F N 5.889 125.595 119.950 -0.406 0.000 2.513 396 F HA 0.561 5.085 4.527 -0.004 0.000 0.358 396 F C 0.104 175.811 175.800 -0.154 0.000 1.118 396 F CA -0.730 57.048 58.000 -0.370 0.000 1.037 396 F CB 0.954 39.696 39.000 -0.430 0.000 1.276 396 F HN 0.618 nan 8.300 nan 0.000 0.446 397 N N 3.421 121.822 118.700 -0.499 0.000 2.483 397 N HA 0.774 5.511 4.740 -0.004 0.000 0.269 397 N C -0.918 174.463 175.510 -0.214 0.000 1.209 397 N CA -0.375 52.533 53.050 -0.237 0.000 0.969 397 N CB 1.163 39.474 38.487 -0.294 0.000 1.173 397 N HN 0.648 nan 8.380 nan 0.000 0.475 398 A N 0.746 123.584 122.820 0.031 0.000 2.601 398 A HA 0.628 4.946 4.320 -0.004 0.000 0.291 398 A C -1.731 175.862 177.584 0.014 0.000 1.075 398 A CA -0.580 51.440 52.037 -0.028 0.000 0.671 398 A CB 0.825 19.669 19.000 -0.260 0.000 1.277 398 A HN 0.428 nan 8.150 nan 0.000 0.417 399 L N -0.279 120.939 121.223 -0.009 0.000 2.286 399 L HA 0.603 4.941 4.340 -0.004 0.000 0.265 399 L C 1.746 178.546 176.870 -0.117 0.000 1.012 399 L CA 0.058 54.874 54.840 -0.040 0.000 0.818 399 L CB 1.701 43.769 42.059 0.016 0.000 1.337 399 L HN 0.924 nan 8.230 nan 0.000 0.438 400 T N -3.731 110.758 114.554 -0.108 0.000 3.155 400 T HA -0.016 4.332 4.350 -0.004 0.000 0.264 400 T C 0.858 175.485 174.700 -0.123 0.000 1.160 400 T CA 0.379 62.404 62.100 -0.125 0.000 1.075 400 T CB -0.609 68.216 68.868 -0.073 0.000 0.921 400 T HN 0.611 nan 8.240 nan 0.000 0.533 401 S N 0.552 116.181 115.700 -0.118 0.000 2.617 401 S HA 0.335 4.803 4.470 -0.004 0.000 0.255 401 S C 0.584 175.096 174.600 -0.147 0.000 1.318 401 S CA -0.549 57.548 58.200 -0.171 0.000 0.978 401 S CB 0.500 63.580 63.200 -0.200 0.000 0.961 401 S HN 0.663 nan 8.310 nan 0.000 0.582 402 Q N -0.237 119.380 119.800 -0.305 0.000 1.669 402 Q HA -0.226 4.111 4.340 -0.004 0.000 0.383 402 Q C -0.328 175.780 176.000 0.180 0.000 0.879 402 Q CA 1.689 57.272 55.803 -0.366 0.000 0.787 402 Q CB -1.263 27.283 28.738 -0.320 0.000 3.896 402 Q HN 0.867 nan 8.270 nan 0.000 0.687 403 D N -0.061 120.602 120.400 0.439 0.000 2.388 403 D HA 0.157 4.794 4.640 -0.004 0.000 0.221 403 D C 0.649 177.132 176.300 0.305 0.000 1.133 403 D CA 0.053 54.319 54.000 0.442 0.000 0.831 403 D CB -0.293 40.879 40.800 0.620 0.000 0.962 403 D HN 0.275 nan 8.370 nan 0.000 0.502 404 N N 0.219 119.010 118.700 0.151 0.000 2.104 404 N HA -0.122 4.615 4.740 -0.004 0.000 0.190 404 N C 1.424 176.425 175.510 -0.849 0.000 1.024 404 N CA 1.132 53.899 53.050 -0.471 0.000 0.853 404 N CB 0.102 38.384 38.487 -0.342 0.000 1.008 404 N HN 0.081 nan 8.380 nan 0.000 0.424 405 T N 2.325 116.646 114.554 -0.387 0.000 2.778 405 T HA -0.116 4.232 4.350 -0.004 0.000 0.269 405 T C 2.031 176.569 174.700 -0.270 0.000 1.050 405 T CA 0.680 62.596 62.100 -0.306 0.000 1.137 405 T CB -0.195 68.575 68.868 -0.163 0.000 0.860 405 T HN 0.211 nan 8.240 nan 0.000 0.468 406 L N 0.310 121.421 121.223 -0.186 0.000 2.042 406 L HA -0.091 4.246 4.340 -0.004 0.000 0.210 406 L C 2.272 179.125 176.870 -0.028 0.000 1.076 406 L CA 1.772 56.576 54.840 -0.060 0.000 0.749 406 L CB -0.449 41.651 42.059 0.067 0.000 0.893 406 L HN 0.468 nan 8.230 nan 0.000 0.432 407 F N -2.933 116.984 119.950 -0.056 0.000 2.678 407 F HA 0.181 4.705 4.527 -0.004 0.000 0.291 407 F C 1.965 177.730 175.800 -0.058 0.000 1.123 407 F CA -0.115 57.848 58.000 -0.061 0.000 1.395 407 F CB -0.819 38.127 39.000 -0.091 0.000 1.121 407 F HN -0.210 nan 8.300 nan 0.000 0.592 408 L N 1.008 121.887 121.223 -0.573 0.000 2.021 408 L HA -0.274 4.064 4.340 -0.004 0.000 0.215 408 L C 1.837 178.741 176.870 0.057 0.000 1.074 408 L CA 2.199 56.802 54.840 -0.395 0.000 0.760 408 L CB -0.773 40.985 42.059 -0.502 0.000 0.889 408 L HN 0.167 nan 8.230 nan 0.000 0.433 409 D N -0.509 119.898 120.400 0.012 0.000 2.103 409 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 409 D C 1.630 177.987 176.300 0.095 0.000 0.978 409 D CA 1.044 55.078 54.000 0.058 0.000 0.829 409 D CB -0.058 40.748 40.800 0.011 0.000 0.981 409 D HN 0.269 nan 8.370 nan 0.000 0.464 410 D N -0.105 120.353 120.400 0.096 0.000 2.363 410 D HA 0.007 4.644 4.640 -0.004 0.000 0.226 410 D C 0.926 177.305 176.300 0.132 0.000 1.020 410 D CA 0.369 54.420 54.000 0.085 0.000 0.892 410 D CB 0.448 41.282 40.800 0.056 0.000 0.900 410 D HN 0.284 nan 8.370 nan 0.000 0.531 411 L N 0.315 121.682 121.223 0.240 0.000 3.014 411 L HA 0.135 4.473 4.340 -0.004 0.000 0.263 411 L C 0.422 177.416 176.870 0.207 0.000 1.207 411 L CA -0.142 54.877 54.840 0.299 0.000 1.017 411 L CB 0.319 42.674 42.059 0.493 0.000 1.360 411 L HN -0.212 nan 8.230 nan 0.000 0.560 412 K N -1.654 118.835 120.400 0.147 0.000 3.500 412 K HA -0.220 4.098 4.320 -0.004 0.000 0.313 412 K C -0.129 176.489 176.600 0.030 0.000 1.338 412 K CA 0.733 57.047 56.287 0.045 0.000 0.963 412 K CB -2.359 30.122 32.500 -0.032 0.000 1.267 412 K HN 0.159 nan 8.250 nan 0.000 0.448 413 F N 2.605 122.575 119.950 0.033 0.000 2.484 413 F HA 0.105 4.630 4.527 -0.004 0.000 0.355 413 F C 1.836 177.628 175.800 -0.013 0.000 1.170 413 F CA 1.004 59.012 58.000 0.013 0.000 1.025 413 F CB 0.027 39.029 39.000 0.003 0.000 1.107 413 F HN 0.104 nan 8.300 nan 0.000 0.589 414 G N 4.449 113.306 108.800 0.094 0.000 2.527 414 G HA2 0.384 4.341 3.960 -0.004 0.000 0.248 414 G HA3 0.384 4.341 3.960 -0.004 0.000 0.248 414 G C -2.714 172.215 174.900 0.048 0.000 1.231 414 G CA -1.334 43.804 45.100 0.063 0.000 0.838 414 G HN 0.258 nan 8.290 nan 0.000 0.570 415 P HA 0.279 nan 4.420 nan 0.000 0.271 415 P C 0.357 177.622 177.300 -0.059 0.000 1.216 415 P CA -0.003 63.084 63.100 -0.021 0.000 0.776 415 P CB 1.275 32.971 31.700 -0.007 0.000 0.881 416 G N 1.205 109.908 108.800 -0.162 0.000 2.417 416 G HA2 0.347 4.305 3.960 -0.004 0.000 0.334 416 G HA3 0.347 4.305 3.960 -0.004 0.000 0.334 416 G C 0.092 174.904 174.900 -0.145 0.000 1.150 416 G CA -0.547 44.440 45.100 -0.189 0.000 0.923 416 G HN 0.519 nan 8.290 nan 0.000 0.485 417 D N 0.326 120.677 120.400 -0.082 0.000 2.325 417 D HA 0.119 4.757 4.640 -0.004 0.000 0.234 417 D C 0.882 177.053 176.300 -0.215 0.000 1.122 417 D CA -0.285 53.612 54.000 -0.171 0.000 0.850 417 D CB 0.134 40.890 40.800 -0.074 0.000 0.921 417 D HN 0.421 nan 8.370 nan 0.000 0.513 418 G N -0.002 108.753 108.800 -0.074 0.000 2.335 418 G HA2 0.480 4.438 3.960 -0.004 0.000 0.316 418 G HA3 0.480 4.438 3.960 -0.004 0.000 0.316 418 G C -1.031 173.862 174.900 -0.012 0.000 1.129 418 G CA -0.691 44.506 45.100 0.162 0.000 0.899 418 G HN 0.098 nan 8.290 nan 0.000 0.448 419 F N 1.065 121.133 119.950 0.198 0.000 2.425 419 F HA 0.529 5.054 4.527 -0.003 0.000 0.331 419 F C 0.316 176.136 175.800 0.034 0.000 1.085 419 F CA -0.965 57.066 58.000 0.052 0.000 1.028 419 F CB 2.334 41.368 39.000 0.056 0.000 1.177 419 F HN 0.036 nan 8.300 nan 0.000 0.487 420 L N 3.365 124.668 121.223 0.133 0.000 2.372 420 L HA 0.439 4.777 4.340 -0.004 0.000 0.274 420 L C -1.268 175.652 176.870 0.084 0.000 0.988 420 L CA -0.559 54.307 54.840 0.043 0.000 0.833 420 L CB 1.364 43.329 42.059 -0.157 0.000 1.236 420 L HN 0.717 nan 8.230 nan 0.000 0.410 421 N N 3.934 122.654 118.700 0.033 0.000 2.518 421 N HA 0.463 5.201 4.740 -0.004 0.000 0.283 421 N C -1.347 173.997 175.510 -0.278 0.000 1.119 421 N CA -0.292 52.709 53.050 -0.082 0.000 0.983 421 N CB 1.140 39.548 38.487 -0.131 0.000 1.139 421 N HN 0.251 nan 8.380 nan 0.000 0.465 422 F N 1.835 121.523 119.950 -0.436 0.000 2.436 422 F HA 0.445 4.970 4.527 -0.004 0.000 0.340 422 F C -0.520 174.903 175.800 -0.627 0.000 1.113 422 F CA -0.509 57.280 58.000 -0.351 0.000 1.022 422 F CB 0.753 39.637 39.000 -0.193 0.000 1.128 422 F HN 0.355 nan 8.300 nan 0.000 0.466 423 Y N 2.617 122.745 120.300 -0.288 0.000 2.512 423 Y HA 0.692 5.239 4.550 -0.004 0.000 0.348 423 Y C -0.843 174.863 175.900 -0.323 0.000 0.990 423 Y CA -1.154 56.638 58.100 -0.513 0.000 1.033 423 Y CB 1.899 39.581 38.460 -1.296 0.000 1.259 423 Y HN 0.279 nan 8.280 nan 0.000 0.461 424 L N 3.436 124.703 121.223 0.073 0.000 2.342 424 L HA 0.368 4.706 4.340 -0.004 0.000 0.276 424 L C -1.007 176.100 176.870 0.395 0.000 0.997 424 L CA -0.564 54.409 54.840 0.222 0.000 0.838 424 L CB 1.177 43.327 42.059 0.151 0.000 1.224 424 L HN 0.510 nan 8.230 nan 0.000 0.416 425 F N 4.830 125.039 119.950 0.431 0.000 2.504 425 F HA 0.142 4.667 4.527 -0.004 0.000 0.369 425 F C 1.414 177.416 175.800 0.336 0.000 1.082 425 F CA 0.348 58.588 58.000 0.400 0.000 1.216 425 F CB 0.222 39.410 39.000 0.313 0.000 1.108 425 F HN 0.744 nan 8.300 nan 0.000 0.554 426 N N 4.816 123.306 118.700 -0.349 0.000 2.758 426 N HA -0.302 4.435 4.740 -0.004 0.000 0.248 426 N C -1.738 173.958 175.510 0.311 0.000 1.076 426 N CA 0.423 53.392 53.050 -0.136 0.000 0.696 426 N CB -1.065 37.324 38.487 -0.163 0.000 0.979 426 N HN 0.708 nan 8.380 nan 0.000 0.550 427 Y N -0.224 120.108 120.300 0.054 0.000 2.581 427 Y HA 0.468 5.016 4.550 -0.004 0.000 0.337 427 Y C -0.647 175.249 175.900 -0.006 0.000 1.108 427 Y CA -0.793 57.327 58.100 0.034 0.000 1.033 427 Y CB 1.271 39.731 38.460 0.001 0.000 1.318 427 Y HN 0.028 nan 8.280 nan 0.000 0.459 428 R N 2.984 123.284 120.500 -0.333 0.000 2.310 428 R HA 0.836 5.173 4.340 -0.004 0.000 0.324 428 R C -1.397 174.875 176.300 -0.046 0.000 0.955 428 R CA -0.584 55.416 56.100 -0.166 0.000 0.830 428 R CB 1.086 31.254 30.300 -0.220 0.000 1.154 428 R HN 0.668 nan 8.270 nan 0.000 0.458 429 A N 3.419 126.295 122.820 0.093 0.000 2.454 429 A HA 0.457 4.775 4.320 -0.004 0.000 0.302 429 A C -0.923 176.682 177.584 0.036 0.000 1.079 429 A CA -0.863 51.244 52.037 0.116 0.000 0.731 429 A CB 1.388 20.492 19.000 0.173 0.000 1.299 429 A HN 0.594 nan 8.150 nan 0.000 0.413 430 K N 1.769 122.183 120.400 0.024 0.000 2.322 430 K HA 0.337 4.654 4.320 -0.004 0.000 0.283 430 K C -2.479 174.118 176.600 -0.006 0.000 1.042 430 K CA -1.436 54.852 56.287 0.002 0.000 0.958 430 K CB 0.361 32.859 32.500 -0.003 0.000 0.984 430 K HN 0.356 nan 8.250 nan 0.000 0.473 431 P HA -0.130 nan 4.420 nan 0.000 0.257 431 P C -0.615 176.665 177.300 -0.032 0.000 1.153 431 P CA 0.816 63.899 63.100 -0.028 0.000 0.762 431 P CB 0.220 31.905 31.700 -0.024 0.000 0.743 432 I N 2.752 123.292 120.570 -0.050 0.000 2.385 432 I HA 0.140 4.308 4.170 -0.004 0.000 0.294 432 I C 0.979 177.056 176.117 -0.066 0.000 0.988 432 I CA -0.556 60.711 61.300 -0.055 0.000 1.265 432 I CB 1.260 39.216 38.000 -0.075 0.000 1.388 432 I HN 0.291 nan 8.210 nan 0.000 0.480 433 T N 1.931 116.464 114.554 -0.036 0.000 2.928 433 T HA 0.162 4.510 4.350 -0.004 0.000 0.305 433 T C 0.905 175.563 174.700 -0.070 0.000 1.035 433 T CA -0.348 61.734 62.100 -0.030 0.000 1.145 433 T CB 1.121 70.004 68.868 0.025 0.000 0.963 433 T HN 0.878 nan 8.240 nan 0.000 0.545 434 G N -0.172 108.578 108.800 -0.083 0.000 3.228 434 G HA2 0.501 4.458 3.960 -0.004 0.000 0.245 434 G HA3 0.501 4.458 3.960 -0.004 0.000 0.245 434 G C 1.026 175.871 174.900 -0.092 0.000 1.051 434 G CA -0.039 44.987 45.100 -0.123 0.000 0.809 434 G HN 1.691 nan 8.290 nan 0.000 0.531 435 G N -0.221 108.543 108.800 -0.061 0.000 2.194 435 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.236 435 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.236 435 G C 0.257 175.128 174.900 -0.047 0.000 0.987 435 G CA 0.097 45.162 45.100 -0.058 0.000 0.635 435 G HN 0.448 nan 8.290 nan 0.000 0.520 436 L N 0.951 122.148 121.223 -0.042 0.000 2.307 436 L HA 0.469 4.807 4.340 -0.004 0.000 0.282 436 L C 0.499 177.346 176.870 -0.038 0.000 1.051 436 L CA -0.970 53.850 54.840 -0.033 0.000 0.804 436 L CB 1.193 43.222 42.059 -0.049 0.000 1.197 436 L HN 0.147 nan 8.230 nan 0.000 0.431 437 N N 2.799 121.482 118.700 -0.028 0.000 2.445 437 N HA 0.179 4.916 4.740 -0.004 0.000 0.264 437 N C -1.759 173.730 175.510 -0.034 0.000 1.227 437 N CA -1.070 51.964 53.050 -0.026 0.000 0.963 437 N CB 0.499 38.975 38.487 -0.018 0.000 1.188 437 N HN 0.362 nan 8.380 nan 0.000 0.491 438 P HA -0.234 nan 4.420 nan 0.000 0.219 438 P C 0.025 177.303 177.300 -0.036 0.000 1.153 438 P CA 1.418 64.496 63.100 -0.037 0.000 0.865 438 P CB 0.004 31.689 31.700 -0.025 0.000 0.788 439 D N -2.831 117.558 120.400 -0.019 0.000 2.491 439 D HA 0.018 4.655 4.640 -0.004 0.000 0.228 439 D C 0.039 176.350 176.300 0.018 0.000 1.183 439 D CA -0.338 53.660 54.000 -0.002 0.000 0.827 439 D CB -0.643 40.160 40.800 0.006 0.000 0.989 439 D HN 0.007 nan 8.370 nan 0.000 0.494 440 N N 0.369 119.072 118.700 0.005 0.000 2.863 440 N HA -0.173 4.564 4.740 -0.004 0.000 0.245 440 N C -0.099 175.461 175.510 0.083 0.000 1.001 440 N CA 1.188 54.273 53.050 0.058 0.000 0.901 440 N CB -1.641 36.942 38.487 0.161 0.000 1.124 440 N HN 0.586 nan 8.380 nan 0.000 0.582 441 S N 0.140 115.863 115.700 0.038 0.000 2.632 441 S HA 0.418 4.886 4.470 -0.004 0.000 0.267 441 S C 0.325 174.927 174.600 0.003 0.000 1.276 441 S CA -0.732 57.483 58.200 0.023 0.000 0.998 441 S CB 1.228 64.434 63.200 0.010 0.000 0.953 441 S HN 0.133 nan 8.310 nan 0.000 0.547 442 N N 2.005 120.697 118.700 -0.013 0.000 2.452 442 N HA 0.123 4.860 4.740 -0.004 0.000 0.266 442 N C -0.820 174.661 175.510 -0.048 0.000 1.209 442 N CA 0.056 53.081 53.050 -0.042 0.000 0.929 442 N CB 0.159 38.605 38.487 -0.068 0.000 1.063 442 N HN 0.693 nan 8.380 nan 0.000 0.472 443 D N 2.467 122.835 120.400 -0.053 0.000 2.508 443 D HA 0.067 4.704 4.640 -0.004 0.000 0.224 443 D C 1.334 177.585 176.300 -0.081 0.000 1.171 443 D CA -0.384 53.582 54.000 -0.056 0.000 1.006 443 D CB -0.244 40.530 40.800 -0.044 0.000 1.073 443 D HN 0.541 nan 8.370 nan 0.000 0.513 444 I N -0.286 120.234 120.570 -0.084 0.000 2.530 444 I HA -0.217 3.951 4.170 -0.004 0.000 0.257 444 I C 1.712 177.743 176.117 -0.143 0.000 1.179 444 I CA 0.774 62.013 61.300 -0.102 0.000 1.440 444 I CB -0.153 37.800 38.000 -0.078 0.000 1.087 444 I HN 0.058 nan 8.210 nan 0.000 0.440 445 K N 1.256 121.572 120.400 -0.139 0.000 2.005 445 K HA 0.043 4.361 4.320 -0.004 0.000 0.206 445 K C 2.248 178.644 176.600 -0.340 0.000 1.044 445 K CA 1.126 57.302 56.287 -0.186 0.000 0.942 445 K CB -0.089 32.352 32.500 -0.099 0.000 0.727 445 K HN 0.235 nan 8.250 nan 0.000 0.439 446 R N 0.344 120.718 120.500 -0.210 0.000 2.265 446 R HA 0.134 4.472 4.340 -0.004 0.000 0.194 446 R C 0.228 176.476 176.300 -0.087 0.000 0.931 446 R CA 0.026 56.037 56.100 -0.149 0.000 1.032 446 R CB 0.268 30.626 30.300 0.096 0.000 0.980 446 R HN 0.148 nan 8.270 nan 0.000 0.497 447 R N -0.498 119.941 120.500 -0.102 0.000 3.815 447 R HA -0.238 4.099 4.340 -0.004 0.000 0.470 447 R C -0.067 176.256 176.300 0.038 0.000 0.241 447 R CA 1.350 57.434 56.100 -0.027 0.000 1.481 447 R CB -1.463 28.842 30.300 0.008 0.000 0.988 447 R HN 0.199 nan 8.270 nan 0.000 0.570 448 S N -0.538 115.216 115.700 0.090 0.000 2.549 448 S HA 0.425 4.892 4.470 -0.004 0.000 0.280 448 S C -0.351 174.344 174.600 0.158 0.000 1.109 448 S CA -0.827 57.404 58.200 0.051 0.000 0.905 448 S CB 1.613 64.769 63.200 -0.073 0.000 1.081 448 S HN 0.469 nan 8.310 nan 0.000 0.477 449 N N 1.754 120.513 118.700 0.098 0.000 2.280 449 N HA 0.137 4.875 4.740 -0.004 0.000 0.192 449 N C -0.350 175.161 175.510 0.003 0.000 1.109 449 N CA 0.198 53.358 53.050 0.184 0.000 0.855 449 N CB 0.548 39.098 38.487 0.104 0.000 0.974 449 N HN 0.363 nan 8.380 nan 0.000 0.482 450 V N 0.760 120.544 119.914 -0.216 0.000 2.439 450 V HA 0.230 4.347 4.120 -0.004 0.000 0.271 450 V C 1.401 177.155 176.094 -0.567 0.000 1.040 450 V CA 0.225 62.291 62.300 -0.389 0.000 1.002 450 V CB 1.016 32.470 31.823 -0.615 0.000 1.000 450 V HN 0.245 nan 8.190 nan 0.000 0.477 451 G N 3.907 112.448 108.800 -0.432 0.000 3.228 451 G HA2 0.260 4.218 3.960 -0.004 0.000 0.245 451 G HA3 0.260 4.218 3.960 -0.004 0.000 0.245 451 G C 0.317 175.184 174.900 -0.055 0.000 1.051 451 G CA 0.326 45.100 45.100 -0.543 0.000 0.809 451 G HN 0.689 nan 8.290 nan 0.000 0.531 452 V N -0.602 119.324 119.914 0.020 0.000 2.686 452 V HA 0.728 4.846 4.120 -0.004 0.000 0.295 452 V C -0.332 175.808 176.094 0.078 0.000 1.057 452 V CA -1.045 61.386 62.300 0.217 0.000 1.012 452 V CB 1.640 33.635 31.823 0.287 0.000 1.006 452 V HN -0.109 nan 8.190 nan 0.000 0.477 453 V N 5.548 125.467 119.914 0.008 0.000 2.409 453 V HA 0.430 4.548 4.120 -0.004 0.000 0.290 453 V C 0.119 176.460 176.094 0.412 0.000 1.017 453 V CA -0.507 61.831 62.300 0.062 0.000 0.841 453 V CB 1.339 32.966 31.823 -0.327 0.000 1.003 453 V HN 0.864 nan 8.190 nan 0.000 0.426 454 M N 4.304 124.161 119.600 0.428 0.000 2.247 454 M HA 0.504 4.982 4.480 -0.004 0.000 0.326 454 M C 0.011 176.573 176.300 0.436 0.000 1.134 454 M CA -0.174 55.348 55.300 0.370 0.000 1.136 454 M CB 1.301 34.009 32.600 0.180 0.000 1.454 454 M HN 0.412 nan 8.290 nan 0.000 0.467 455 L N 0.000 121.411 121.223 0.314 0.000 2.949 455 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 455 L CA 0.000 55.020 54.840 0.301 0.000 0.813 455 L CB 0.000 42.190 42.059 0.218 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502