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 1ove_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.632 176.600 0.053 0.000 1.382 4 E CA 0.000 56.421 56.400 0.035 0.000 0.976 4 E CB 0.000 29.714 29.700 0.024 0.000 0.812 5 R N 2.930 123.478 120.500 0.080 0.000 2.404 5 R HA 0.186 4.533 4.340 0.010 0.000 0.315 5 R C -1.493 174.881 176.300 0.123 0.000 1.032 5 R CA -0.698 55.485 56.100 0.139 0.000 0.992 5 R CB 0.473 30.872 30.300 0.165 0.000 0.959 5 R HN 0.166 nan 8.270 nan 0.000 0.428 6 P HA 0.050 nan 4.420 nan 0.000 0.274 6 P C -0.755 176.568 177.300 0.038 0.000 1.260 6 P CA -0.288 62.778 63.100 -0.057 0.000 0.793 6 P CB 0.549 32.088 31.700 -0.269 0.000 1.048 7 T N 0.927 115.466 114.554 -0.024 0.000 2.806 7 T HA 0.428 4.784 4.350 0.010 0.000 0.290 7 T C -0.220 174.512 174.700 0.053 0.000 0.966 7 T CA 0.153 62.315 62.100 0.104 0.000 1.060 7 T CB -0.226 68.674 68.868 0.052 0.000 0.927 7 T HN 0.111 nan 8.240 nan 0.000 0.485 8 F N 2.694 122.660 119.950 0.026 0.000 2.483 8 F HA 0.618 5.151 4.527 0.010 0.000 0.329 8 F C -0.027 175.863 175.800 0.150 0.000 1.064 8 F CA -1.404 56.617 58.000 0.036 0.000 0.986 8 F CB 1.022 39.995 39.000 -0.044 0.000 1.218 8 F HN 0.544 nan 8.300 nan 0.000 0.484 9 Y N -1.049 119.347 120.300 0.159 0.000 2.545 9 Y HA 0.810 5.366 4.550 0.010 0.000 0.348 9 Y C -0.852 175.137 175.900 0.148 0.000 1.002 9 Y CA -1.952 56.220 58.100 0.119 0.000 1.039 9 Y CB 1.112 39.613 38.460 0.068 0.000 1.271 9 Y HN 0.516 nan 8.280 nan 0.000 0.467 10 R N 1.845 122.428 120.500 0.139 0.000 2.573 10 R HA 0.578 4.924 4.340 0.010 0.000 0.272 10 R C -1.164 175.192 176.300 0.093 0.000 1.009 10 R CA -1.007 55.138 56.100 0.075 0.000 1.059 10 R CB 1.702 32.069 30.300 0.112 0.000 1.112 10 R HN 0.897 nan 8.270 nan 0.000 0.517 11 Q N 1.174 121.035 119.800 0.101 0.000 2.503 11 Q HA 0.126 4.472 4.340 0.010 0.000 0.268 11 Q C -1.867 174.231 176.000 0.165 0.000 0.982 11 Q CA -0.649 55.226 55.803 0.121 0.000 0.907 11 Q CB 2.100 30.883 28.738 0.074 0.000 1.467 11 Q HN 0.581 nan 8.270 nan 0.000 0.394 12 E N 3.571 123.850 120.200 0.132 0.000 2.200 12 E HA 0.578 4.934 4.350 0.010 0.000 0.283 12 E C -1.609 175.057 176.600 0.110 0.000 1.015 12 E CA -0.172 56.315 56.400 0.146 0.000 0.819 12 E CB 0.829 30.590 29.700 0.103 0.000 1.081 12 E HN 0.527 nan 8.360 nan 0.000 0.397 13 L N 4.637 125.963 121.223 0.172 0.000 2.505 13 L HA 0.383 4.730 4.340 0.010 0.000 0.266 13 L C -0.763 176.211 176.870 0.174 0.000 0.954 13 L CA -1.066 53.798 54.840 0.040 0.000 0.852 13 L CB 1.903 43.754 42.059 -0.347 0.000 1.282 13 L HN 0.643 nan 8.230 nan 0.000 0.403 14 N N 1.946 120.705 118.700 0.099 0.000 2.738 14 N HA -0.266 4.480 4.740 0.010 0.000 0.249 14 N C 0.624 176.209 175.510 0.125 0.000 1.047 14 N CA 1.427 54.547 53.050 0.118 0.000 0.707 14 N CB -0.863 37.727 38.487 0.173 0.000 0.937 14 N HN 0.912 nan 8.380 nan 0.000 0.545 15 K N -3.084 117.375 120.400 0.100 0.000 3.130 15 K HA -0.263 4.063 4.320 0.010 0.000 0.282 15 K C 0.388 177.047 176.600 0.097 0.000 1.145 15 K CA 2.344 58.681 56.287 0.083 0.000 0.831 15 K CB -2.185 30.349 32.500 0.057 0.000 1.226 15 K HN 0.963 nan 8.250 nan 0.000 0.478 16 T N -1.464 113.186 114.554 0.159 0.000 2.883 16 T HA 0.697 5.053 4.350 0.010 0.000 0.301 16 T C -1.195 173.652 174.700 0.246 0.000 1.158 16 T CA -0.290 61.898 62.100 0.147 0.000 1.007 16 T CB 0.875 69.793 68.868 0.083 0.000 1.186 16 T HN 0.560 nan 8.240 nan 0.000 0.499 17 I N 3.543 124.205 120.570 0.155 0.000 2.337 17 I HA 0.378 4.554 4.170 0.010 0.000 0.291 17 I C -0.687 175.567 176.117 0.229 0.000 1.046 17 I CA -0.233 61.187 61.300 0.201 0.000 1.324 17 I CB 0.432 38.504 38.000 0.119 0.000 1.409 17 I HN 0.519 nan 8.210 nan 0.000 0.494 18 W N 5.538 126.905 121.300 0.110 0.000 2.433 18 W HA 0.518 5.184 4.660 0.010 0.000 0.315 18 W C 0.300 176.870 176.519 0.084 0.000 1.087 18 W CA -0.659 56.807 57.345 0.202 0.000 1.205 18 W CB 0.838 30.395 29.460 0.161 0.000 1.288 18 W HN 0.395 nan 8.180 nan 0.000 0.504 19 E N 3.215 123.577 120.200 0.270 0.000 2.235 19 E HA 0.482 4.839 4.350 0.010 0.000 0.252 19 E C -1.277 175.342 176.600 0.031 0.000 0.886 19 E CA -0.532 55.930 56.400 0.103 0.000 0.767 19 E CB 0.968 30.744 29.700 0.127 0.000 1.205 19 E HN 0.348 nan 8.360 nan 0.000 0.421 20 V N 1.243 121.095 119.914 -0.105 0.000 3.040 20 V HA 0.740 4.866 4.120 0.010 0.000 0.312 20 V C -2.797 173.002 176.094 -0.492 0.000 1.115 20 V CA -2.859 59.245 62.300 -0.328 0.000 0.998 20 V CB 1.694 33.421 31.823 -0.159 0.000 1.042 20 V HN 0.491 nan 8.190 nan 0.000 0.433 21 P HA 0.188 nan 4.420 nan 0.000 0.267 21 P C 0.591 177.752 177.300 -0.232 0.000 1.200 21 P CA 0.221 62.795 63.100 -0.877 0.000 0.772 21 P CB 0.424 31.562 31.700 -0.938 0.000 0.855 22 E N 2.530 122.650 120.200 -0.133 0.000 2.171 22 E HA -0.285 4.071 4.350 0.010 0.000 0.197 22 E C 1.878 178.394 176.600 -0.140 0.000 0.997 22 E CA 1.058 57.430 56.400 -0.047 0.000 0.810 22 E CB -0.233 29.387 29.700 -0.133 0.000 0.738 22 E HN 0.508 nan 8.360 nan 0.000 0.467 23 R N 0.681 120.986 120.500 -0.325 0.000 2.139 23 R HA -0.165 4.181 4.340 0.010 0.000 0.243 23 R C 0.198 176.227 176.300 -0.452 0.000 1.145 23 R CA 1.085 56.912 56.100 -0.456 0.000 0.976 23 R CB -0.668 29.226 30.300 -0.678 0.000 0.866 23 R HN 0.108 nan 8.270 nan 0.000 0.449 24 Y N 2.133 122.405 120.300 -0.046 0.000 2.404 24 Y HA 0.299 4.855 4.550 0.010 0.000 0.344 24 Y C 0.391 176.381 175.900 0.150 0.000 0.995 24 Y CA -0.559 57.551 58.100 0.017 0.000 1.201 24 Y CB 0.845 39.317 38.460 0.019 0.000 1.151 24 Y HN 0.032 nan 8.280 nan 0.000 0.517 25 Q N 1.407 121.364 119.800 0.262 0.000 2.445 25 Q HA 0.354 4.701 4.340 0.010 0.000 0.281 25 Q C -0.201 175.943 176.000 0.239 0.000 1.101 25 Q CA -0.994 54.958 55.803 0.249 0.000 0.833 25 Q CB 1.626 30.468 28.738 0.173 0.000 1.416 25 Q HN 0.694 nan 8.270 nan 0.000 0.451 26 N N 0.039 118.847 118.700 0.180 0.000 2.738 26 N HA -0.172 4.574 4.740 0.010 0.000 0.249 26 N C -0.679 174.883 175.510 0.087 0.000 1.047 26 N CA 0.531 53.654 53.050 0.121 0.000 0.707 26 N CB -1.501 37.056 38.487 0.116 0.000 0.937 26 N HN 0.462 nan 8.380 nan 0.000 0.545 27 L N 0.181 121.444 121.223 0.068 0.000 2.453 27 L HA 0.229 4.575 4.340 0.010 0.000 0.272 27 L C 1.001 177.811 176.870 -0.100 0.000 1.182 27 L CA 0.351 55.163 54.840 -0.047 0.000 0.858 27 L CB 0.746 42.721 42.059 -0.140 0.000 1.120 27 L HN 0.418 nan 8.230 nan 0.000 0.474 28 S N 3.863 119.480 115.700 -0.139 0.000 2.603 28 S HA 0.514 4.990 4.470 0.010 0.000 0.274 28 S C -2.787 171.722 174.600 -0.151 0.000 1.168 28 S CA -1.310 56.815 58.200 -0.125 0.000 0.963 28 S CB 2.418 65.585 63.200 -0.056 0.000 1.078 28 S HN 0.370 nan 8.310 nan 0.000 0.477 29 P HA 0.061 nan 4.420 nan 0.000 0.265 29 P C 1.207 178.479 177.300 -0.046 0.000 1.187 29 P CA -0.259 62.774 63.100 -0.111 0.000 0.766 29 P CB 0.782 32.440 31.700 -0.071 0.000 0.820 30 V N 0.121 120.036 119.914 0.002 0.000 3.307 30 V HA 0.500 4.626 4.120 0.010 0.000 0.253 30 V C 0.777 176.848 176.094 -0.038 0.000 1.149 30 V CA 1.140 63.443 62.300 0.004 0.000 1.112 30 V CB -0.447 31.420 31.823 0.074 0.000 0.777 30 V HN 0.790 nan 8.190 nan 0.000 0.464 31 G N -0.730 108.087 108.800 0.029 0.000 2.349 31 G HA2 0.491 4.457 3.960 0.010 0.000 0.294 31 G HA3 0.491 4.457 3.960 0.010 0.000 0.294 31 G C -1.099 173.851 174.900 0.082 0.000 1.380 31 G CA 0.064 45.161 45.100 -0.006 0.000 0.811 31 G HN 0.222 nan 8.290 nan 0.000 0.519 32 S N -1.130 114.606 115.700 0.059 0.000 2.694 32 S HA 0.807 5.283 4.470 0.010 0.000 0.278 32 S C 1.206 175.877 174.600 0.120 0.000 1.152 32 S CA 0.764 59.008 58.200 0.073 0.000 1.010 32 S CB 0.752 63.975 63.200 0.039 0.000 1.104 32 S HN 2.474 nan 8.310 nan 0.000 0.547 33 G N 1.116 109.964 108.800 0.080 0.000 2.566 33 G HA2 -0.170 3.796 3.960 0.010 0.000 0.280 33 G HA3 -0.170 3.796 3.960 0.010 0.000 0.280 33 G C 0.930 175.866 174.900 0.061 0.000 1.225 33 G CA 0.394 45.536 45.100 0.070 0.000 0.966 33 G HN 1.400 nan 8.290 nan 0.000 0.560 34 A N -1.531 121.304 122.820 0.026 0.000 2.234 34 A HA 0.202 4.529 4.320 0.010 0.000 0.216 34 A C 1.822 179.326 177.584 -0.133 0.000 1.167 34 A CA 2.312 54.297 52.037 -0.087 0.000 0.698 34 A CB -0.358 18.543 19.000 -0.165 0.000 0.779 34 A HN 0.818 nan 8.150 nan 0.000 0.475 35 Y N -1.028 119.262 120.300 -0.017 0.000 2.457 35 Y HA 0.212 4.768 4.550 0.010 0.000 0.263 35 Y C 2.279 178.190 175.900 0.018 0.000 1.164 35 Y CA 0.134 58.232 58.100 -0.003 0.000 1.274 35 Y CB -0.007 38.450 38.460 -0.005 0.000 1.097 35 Y HN 0.332 nan 8.280 nan 0.000 0.523 36 G N -1.102 107.782 108.800 0.140 0.000 2.534 36 G HA2 -0.139 3.827 3.960 0.010 0.000 0.217 36 G HA3 -0.139 3.827 3.960 0.010 0.000 0.217 36 G C 1.259 176.253 174.900 0.156 0.000 1.128 36 G CA 0.898 46.071 45.100 0.122 0.000 0.784 36 G HN 0.320 nan 8.290 nan 0.000 0.542 37 S N -0.318 115.452 115.700 0.117 0.000 2.572 37 S HA 0.426 4.903 4.470 0.010 0.000 0.228 37 S C 0.002 174.778 174.600 0.292 0.000 0.963 37 S CA -0.357 57.929 58.200 0.144 0.000 0.939 37 S CB 0.988 64.149 63.200 -0.066 0.000 0.804 37 S HN 0.043 nan 8.310 nan 0.000 0.480 38 V N 2.056 122.129 119.914 0.265 0.000 2.680 38 V HA 0.664 4.790 4.120 0.010 0.000 0.309 38 V C -0.001 176.163 176.094 0.117 0.000 1.052 38 V CA -1.161 61.280 62.300 0.235 0.000 0.908 38 V CB 1.464 33.363 31.823 0.126 0.000 1.001 38 V HN 0.596 nan 8.190 nan 0.000 0.431 39 C N 2.299 121.599 119.300 -0.000 0.000 2.888 39 C HA 0.976 5.442 4.460 0.010 0.000 0.308 39 C C 0.104 175.048 174.990 -0.075 0.000 1.213 39 C CA -0.654 58.255 59.018 -0.182 0.000 1.461 39 C CB 0.864 28.235 27.740 -0.616 0.000 1.934 39 C HN 1.271 nan 8.230 nan 0.000 0.474 40 A N 1.898 124.688 122.820 -0.050 0.000 2.293 40 A HA 0.991 5.317 4.320 0.010 0.000 0.302 40 A C 0.198 177.791 177.584 0.016 0.000 1.119 40 A CA 0.285 52.328 52.037 0.010 0.000 0.823 40 A CB 0.762 19.780 19.000 0.029 0.000 1.097 40 A HN 2.655 nan 8.150 nan 0.000 0.491 41 A N 0.093 122.961 122.820 0.079 0.000 2.581 41 A HA 0.688 5.014 4.320 0.010 0.000 0.290 41 A C -1.665 176.068 177.584 0.247 0.000 1.119 41 A CA -0.432 51.692 52.037 0.144 0.000 0.670 41 A CB 0.699 19.778 19.000 0.131 0.000 1.280 41 A HN 1.584 nan 8.150 nan 0.000 0.425 42 F N 1.337 121.361 119.950 0.124 0.000 2.449 42 F HA 0.571 5.104 4.527 0.011 0.000 0.342 42 F C -0.551 175.341 175.800 0.153 0.000 1.127 42 F CA -1.114 56.954 58.000 0.112 0.000 0.975 42 F CB 1.490 40.529 39.000 0.065 0.000 1.146 42 F HN 0.523 nan 8.300 nan 0.000 0.444 43 D N 3.974 124.043 120.400 -0.552 0.000 2.411 43 D HA 0.112 4.758 4.640 0.010 0.000 0.225 43 D C 1.215 176.956 176.300 -0.932 0.000 1.156 43 D CA 0.078 53.789 54.000 -0.481 0.000 0.874 43 D CB 1.109 41.828 40.800 -0.135 0.000 1.034 43 D HN 0.669 nan 8.370 nan 0.000 0.502 44 T N 1.081 115.189 114.554 -0.744 0.000 2.962 44 T HA -0.155 4.201 4.350 0.010 0.000 0.270 44 T C 1.661 176.175 174.700 -0.310 0.000 1.088 44 T CA 0.846 62.651 62.100 -0.493 0.000 1.127 44 T CB 0.027 68.790 68.868 -0.174 0.000 0.883 44 T HN 0.331 nan 8.240 nan 0.000 0.493 45 K N 1.177 121.380 120.400 -0.328 0.000 2.062 45 K HA -0.061 4.265 4.320 0.010 0.000 0.205 45 K C 2.402 178.909 176.600 -0.156 0.000 1.051 45 K CA 1.643 57.801 56.287 -0.216 0.000 0.941 45 K CB -0.104 32.257 32.500 -0.232 0.000 0.719 45 K HN 0.604 nan 8.250 nan 0.000 0.440 46 T N -4.269 110.177 114.554 -0.179 0.000 3.014 46 T HA 0.203 4.560 4.350 0.010 0.000 0.250 46 T C 1.232 175.890 174.700 -0.071 0.000 1.060 46 T CA 0.453 62.496 62.100 -0.095 0.000 1.040 46 T CB 0.679 69.511 68.868 -0.061 0.000 0.971 46 T HN 0.312 nan 8.240 nan 0.000 0.497 47 G N 1.445 110.139 108.800 -0.177 0.000 2.148 47 G HA2 -0.204 3.763 3.960 0.010 0.000 0.254 47 G HA3 -0.204 3.763 3.960 0.010 0.000 0.254 47 G C -0.121 174.865 174.900 0.143 0.000 0.981 47 G CA 0.319 45.428 45.100 0.015 0.000 0.670 47 G HN 0.639 nan 8.290 nan 0.000 0.528 48 L N 0.248 121.462 121.223 -0.014 0.000 2.343 48 L HA 0.645 4.991 4.340 0.010 0.000 0.275 48 L C 0.801 177.763 176.870 0.154 0.000 1.056 48 L CA -1.312 53.596 54.840 0.113 0.000 0.804 48 L CB 0.978 43.081 42.059 0.073 0.000 1.203 48 L HN -0.067 nan 8.230 nan 0.000 0.440 49 R N 1.972 122.621 120.500 0.249 0.000 2.340 49 R HA 0.461 4.807 4.340 0.010 0.000 0.300 49 R C -0.498 175.899 176.300 0.162 0.000 1.069 49 R CA -0.279 55.977 56.100 0.260 0.000 0.984 49 R CB 1.175 31.607 30.300 0.220 0.000 1.003 49 R HN 0.517 nan 8.270 nan 0.000 0.459 50 V N -1.239 118.755 119.914 0.133 0.000 3.155 50 V HA 0.961 5.087 4.120 0.010 0.000 0.313 50 V C -0.520 175.611 176.094 0.061 0.000 1.162 50 V CA -1.314 61.032 62.300 0.076 0.000 1.048 50 V CB 2.169 34.019 31.823 0.043 0.000 1.092 50 V HN 0.722 nan 8.190 nan 0.000 0.447 51 A N 1.072 123.913 122.820 0.036 0.000 2.343 51 A HA 0.866 5.192 4.320 0.010 0.000 0.316 51 A C -0.852 176.738 177.584 0.011 0.000 1.104 51 A CA -0.645 51.414 52.037 0.037 0.000 0.768 51 A CB 1.605 20.639 19.000 0.056 0.000 1.213 51 A HN 1.391 nan 8.150 nan 0.000 0.456 52 V N 2.871 122.814 119.914 0.048 0.000 2.409 52 V HA 0.455 4.582 4.120 0.010 0.000 0.291 52 V C 0.024 176.264 176.094 0.244 0.000 1.020 52 V CA -0.698 61.669 62.300 0.111 0.000 0.848 52 V CB 1.532 33.478 31.823 0.206 0.000 0.990 52 V HN 0.874 nan 8.190 nan 0.000 0.430 53 K N 4.481 124.931 120.400 0.083 0.000 2.307 53 K HA 0.461 4.787 4.320 0.010 0.000 0.263 53 K C -0.641 175.828 176.600 -0.217 0.000 0.973 53 K CA -0.694 55.597 56.287 0.005 0.000 0.846 53 K CB 1.438 33.879 32.500 -0.098 0.000 1.100 53 K HN 0.685 nan 8.250 nan 0.000 0.438 54 K N 6.363 126.499 120.400 -0.440 0.000 2.253 54 K HA 0.248 4.574 4.320 0.010 0.000 0.277 54 K C -0.720 175.473 176.600 -0.678 0.000 1.053 54 K CA -0.527 55.189 56.287 -0.952 0.000 0.892 54 K CB 0.657 32.145 32.500 -1.686 0.000 1.102 54 K HN 0.580 nan 8.250 nan 0.000 0.469 55 L N 3.262 124.114 121.223 -0.618 0.000 2.278 55 L HA 0.180 4.527 4.340 0.010 0.000 0.287 55 L C 0.280 176.835 176.870 -0.525 0.000 1.072 55 L CA -0.380 54.167 54.840 -0.488 0.000 0.819 55 L CB 1.434 43.233 42.059 -0.433 0.000 1.176 55 L HN 0.582 nan 8.230 nan 0.000 0.435 56 S N 3.798 119.234 115.700 -0.441 0.000 2.508 56 S HA 0.362 4.838 4.470 0.010 0.000 0.284 56 S C 0.125 174.532 174.600 -0.320 0.000 1.192 56 S CA -0.631 57.340 58.200 -0.382 0.000 1.070 56 S CB 0.404 63.416 63.200 -0.313 0.000 1.004 56 S HN 0.616 nan 8.310 nan 0.000 0.493 57 R N 2.276 122.601 120.500 -0.292 0.000 3.158 57 R HA -0.109 4.237 4.340 0.010 0.000 0.244 57 R C -2.206 173.896 176.300 -0.331 0.000 0.900 57 R CA 0.471 56.430 56.100 -0.235 0.000 0.618 57 R CB -2.207 28.015 30.300 -0.131 0.000 1.061 57 R HN 0.602 nan 8.270 nan 0.000 0.471 58 P HA -0.074 nan 4.420 nan 0.000 0.237 58 P C 0.307 177.067 177.300 -0.901 0.000 1.178 58 P CA 0.854 63.446 63.100 -0.846 0.000 0.766 58 P CB 0.089 31.108 31.700 -1.136 0.000 0.876 59 F N 0.142 120.046 119.950 -0.077 0.000 2.850 59 F HA 0.267 4.800 4.527 0.010 0.000 0.329 59 F C 2.038 177.830 175.800 -0.013 0.000 1.182 59 F CA -0.699 57.285 58.000 -0.027 0.000 1.270 59 F CB -0.623 38.344 39.000 -0.055 0.000 0.979 59 F HN -0.095 nan 8.300 nan 0.000 0.506 60 Q N 0.321 120.158 119.800 0.061 0.000 2.364 60 Q HA 0.026 4.372 4.340 0.010 0.000 0.207 60 Q C 0.475 176.464 176.000 -0.017 0.000 0.970 60 Q CA 1.049 56.861 55.803 0.015 0.000 0.888 60 Q CB 0.027 28.755 28.738 -0.017 0.000 0.951 60 Q HN 0.350 nan 8.270 nan 0.000 0.469 61 S N -1.914 113.787 115.700 0.001 0.000 2.643 61 S HA 0.379 4.855 4.470 0.010 0.000 0.270 61 S C 0.464 175.105 174.600 0.069 0.000 1.166 61 S CA -0.912 57.273 58.200 -0.025 0.000 0.815 61 S CB 0.277 63.366 63.200 -0.185 0.000 1.139 61 S HN 0.112 nan 8.310 nan 0.000 0.472 62 I N 0.893 121.510 120.570 0.077 0.000 2.163 62 I HA -0.160 4.017 4.170 0.010 0.000 0.243 62 I C 1.886 178.052 176.117 0.081 0.000 1.085 62 I CA 1.220 62.614 61.300 0.155 0.000 1.347 62 I CB -0.327 37.768 38.000 0.159 0.000 1.044 62 I HN 0.601 nan 8.210 nan 0.000 0.408 63 I N 0.334 120.926 120.570 0.037 0.000 2.163 63 I HA -0.325 3.851 4.170 0.010 0.000 0.243 63 I C 2.493 178.660 176.117 0.084 0.000 1.085 63 I CA 2.001 63.319 61.300 0.030 0.000 1.347 63 I CB -1.713 36.312 38.000 0.041 0.000 1.044 63 I HN 0.386 nan 8.210 nan 0.000 0.408 64 H N 0.282 119.309 119.070 -0.072 0.000 2.389 64 H HA -0.013 4.549 4.556 0.010 0.000 0.299 64 H C 2.250 177.514 175.328 -0.106 0.000 1.081 64 H CA 0.879 56.862 56.048 -0.108 0.000 1.345 64 H CB 0.325 30.018 29.762 -0.116 0.000 1.393 64 H HN 0.331 nan 8.280 nan 0.000 0.520 65 A N 1.436 124.332 122.820 0.127 0.000 1.902 65 A HA -0.192 4.135 4.320 0.010 0.000 0.217 65 A C 2.216 179.812 177.584 0.020 0.000 1.181 65 A CA 1.579 53.767 52.037 0.251 0.000 0.623 65 A CB -0.346 18.921 19.000 0.444 0.000 0.818 65 A HN 0.279 nan 8.150 nan 0.000 0.443 66 K N -0.567 119.609 120.400 -0.373 0.000 2.097 66 K HA -0.090 4.237 4.320 0.010 0.000 0.205 66 K C 2.261 178.687 176.600 -0.290 0.000 1.050 66 K CA 1.084 56.882 56.287 -0.816 0.000 0.938 66 K CB -0.132 31.712 32.500 -1.094 0.000 0.718 66 K HN 0.425 nan 8.250 nan 0.000 0.442 67 R N -0.333 120.063 120.500 -0.174 0.000 2.075 67 R HA -0.070 4.276 4.340 0.010 0.000 0.232 67 R C 2.257 178.486 176.300 -0.117 0.000 1.126 67 R CA 1.864 57.888 56.100 -0.128 0.000 0.963 67 R CB -0.327 29.872 30.300 -0.169 0.000 0.858 67 R HN 0.206 nan 8.270 nan 0.000 0.435 68 T N 0.215 114.700 114.554 -0.115 0.000 2.708 68 T HA -0.202 4.154 4.350 0.010 0.000 0.266 68 T C 1.417 176.138 174.700 0.034 0.000 1.037 68 T CA 1.408 63.446 62.100 -0.103 0.000 1.146 68 T CB -0.406 68.342 68.868 -0.200 0.000 0.865 68 T HN 0.287 nan 8.240 nan 0.000 0.435 69 Y N 2.306 122.595 120.300 -0.019 0.000 2.181 69 Y HA -0.125 4.432 4.550 0.010 0.000 0.288 69 Y C 2.658 178.482 175.900 -0.128 0.000 1.146 69 Y CA 1.507 59.592 58.100 -0.025 0.000 1.164 69 Y CB -0.332 38.115 38.460 -0.022 0.000 0.982 69 Y HN -0.005 nan 8.280 nan 0.000 0.515 70 R N 0.479 120.903 120.500 -0.127 0.000 2.083 70 R HA -0.249 4.097 4.340 0.010 0.000 0.237 70 R C 2.358 178.626 176.300 -0.053 0.000 1.137 70 R CA 2.124 58.202 56.100 -0.036 0.000 0.951 70 R CB -0.525 29.877 30.300 0.171 0.000 0.851 70 R HN 0.574 nan 8.270 nan 0.000 0.434 71 E N 0.085 120.238 120.200 -0.078 0.000 2.077 71 E HA -0.213 4.144 4.350 0.010 0.000 0.193 71 E C 2.022 178.578 176.600 -0.073 0.000 0.989 71 E CA 1.167 57.513 56.400 -0.090 0.000 0.800 71 E CB -0.098 29.515 29.700 -0.145 0.000 0.746 71 E HN 0.304 nan 8.360 nan 0.000 0.452 72 L N 1.212 122.379 121.223 -0.092 0.000 2.046 72 L HA -0.137 4.209 4.340 0.010 0.000 0.208 72 L C 2.245 179.084 176.870 -0.052 0.000 1.077 72 L CA 1.639 56.443 54.840 -0.060 0.000 0.747 72 L CB -0.427 41.620 42.059 -0.019 0.000 0.896 72 L HN 0.030 nan 8.230 nan 0.000 0.432 73 R N -0.324 120.061 120.500 -0.190 0.000 2.083 73 R HA -0.117 4.230 4.340 0.010 0.000 0.237 73 R C 2.303 178.707 176.300 0.173 0.000 1.137 73 R CA 1.790 57.833 56.100 -0.095 0.000 0.951 73 R CB -1.062 29.017 30.300 -0.368 0.000 0.851 73 R HN 0.425 nan 8.270 nan 0.000 0.434 74 L N 0.474 121.780 121.223 0.138 0.000 1.994 74 L HA -0.179 4.167 4.340 0.010 0.000 0.208 74 L C 2.550 179.571 176.870 0.251 0.000 1.071 74 L CA 1.225 56.141 54.840 0.127 0.000 0.745 74 L CB -0.531 41.643 42.059 0.192 0.000 0.892 74 L HN 0.118 nan 8.230 nan 0.000 0.431 75 L N -0.480 120.878 121.223 0.226 0.000 2.083 75 L HA -0.226 4.121 4.340 0.010 0.000 0.209 75 L C 2.570 179.574 176.870 0.224 0.000 1.083 75 L CA 1.349 56.330 54.840 0.234 0.000 0.752 75 L CB -0.452 41.664 42.059 0.095 0.000 0.899 75 L HN 0.214 nan 8.230 nan 0.000 0.433 76 K N -1.156 119.370 120.400 0.210 0.000 2.283 76 K HA -0.197 4.129 4.320 0.010 0.000 0.202 76 K C 1.965 178.714 176.600 0.248 0.000 1.048 76 K CA 0.980 57.424 56.287 0.261 0.000 0.948 76 K CB -0.096 32.557 32.500 0.255 0.000 0.742 76 K HN 0.320 nan 8.250 nan 0.000 0.458 77 H N -0.156 119.014 119.070 0.167 0.000 2.436 77 H HA 0.086 4.648 4.556 0.010 0.000 0.294 77 H C 0.125 175.547 175.328 0.155 0.000 1.048 77 H CA 0.528 56.669 56.048 0.155 0.000 1.353 77 H CB 0.340 30.183 29.762 0.134 0.000 1.414 77 H HN -0.099 nan 8.280 nan 0.000 0.536 78 M N 1.942 121.678 119.600 0.226 0.000 2.251 78 M HA 0.120 4.606 4.480 0.010 0.000 0.346 78 M C -0.619 175.758 176.300 0.128 0.000 1.499 78 M CA 0.691 56.117 55.300 0.210 0.000 1.128 78 M CB 0.422 33.080 32.600 0.097 0.000 1.809 78 M HN 0.186 nan 8.290 nan 0.000 0.464 79 K N 3.211 123.657 120.400 0.078 0.000 2.753 79 K HA 0.327 4.654 4.320 0.010 0.000 0.185 79 K C -0.855 175.587 176.600 -0.265 0.000 1.071 79 K CA -0.369 55.902 56.287 -0.028 0.000 0.999 79 K CB 1.256 33.771 32.500 0.025 0.000 1.244 79 K HN 0.567 nan 8.250 nan 0.000 0.594 80 H N 0.987 119.786 119.070 -0.451 0.000 2.974 80 H HA 0.133 4.695 4.556 0.010 0.000 0.366 80 H C 0.061 175.214 175.328 -0.293 0.000 1.155 80 H CA -0.339 55.366 56.048 -0.572 0.000 1.186 80 H CB 1.624 30.682 29.762 -1.173 0.000 1.799 80 H HN 0.385 nan 8.280 nan 0.000 0.541 81 E N 2.090 122.072 120.200 -0.363 0.000 2.209 81 E HA -0.165 4.191 4.350 0.010 0.000 0.196 81 E C 0.234 176.829 176.600 -0.009 0.000 0.993 81 E CA 1.306 57.606 56.400 -0.166 0.000 0.819 81 E CB 0.180 29.754 29.700 -0.209 0.000 0.745 81 E HN 0.509 nan 8.360 nan 0.000 0.477 82 N N -0.159 118.680 118.700 0.231 0.000 2.238 82 N HA 0.084 4.831 4.740 0.010 0.000 0.222 82 N C -1.228 174.285 175.510 0.004 0.000 1.133 82 N CA -0.191 52.897 53.050 0.064 0.000 0.854 82 N CB 1.281 39.769 38.487 0.001 0.000 1.041 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.180 121.115 119.914 0.035 0.000 2.638 83 V HA 0.301 4.428 4.120 0.010 0.000 0.306 83 V C -0.280 175.904 176.094 0.150 0.000 1.052 83 V CA -1.061 61.272 62.300 0.055 0.000 0.885 83 V CB 2.150 33.917 31.823 -0.092 0.000 0.999 83 V HN 0.017 nan 8.190 nan 0.000 0.424 84 I N 4.120 124.856 120.570 0.278 0.000 2.668 84 I HA 0.517 4.693 4.170 0.010 0.000 0.285 84 I C 0.815 177.111 176.117 0.299 0.000 1.168 84 I CA 1.230 62.678 61.300 0.247 0.000 1.424 84 I CB 0.363 38.464 38.000 0.169 0.000 1.377 84 I HN 0.793 nan 8.210 nan 0.000 0.560 85 G N 6.695 115.634 108.800 0.232 0.000 3.015 85 G HA2 0.571 4.538 3.960 0.010 0.000 0.281 85 G HA3 0.571 4.538 3.960 0.010 0.000 0.281 85 G C -1.375 173.631 174.900 0.176 0.000 1.386 85 G CA -0.915 44.316 45.100 0.219 0.000 0.959 85 G HN 0.502 nan 8.290 nan 0.000 0.522 86 L N 1.040 122.373 121.223 0.185 0.000 2.264 86 L HA 0.334 4.680 4.340 0.010 0.000 0.289 86 L C 0.994 178.000 176.870 0.227 0.000 1.044 86 L CA -0.472 54.449 54.840 0.135 0.000 0.807 86 L CB 1.598 43.700 42.059 0.073 0.000 1.192 86 L HN 0.420 nan 8.230 nan 0.000 0.425 87 L N 1.861 123.146 121.223 0.104 0.000 2.307 87 L HA 0.171 4.518 4.340 0.010 0.000 0.211 87 L C 0.044 177.068 176.870 0.256 0.000 1.099 87 L CA 0.721 55.645 54.840 0.141 0.000 0.816 87 L CB 0.123 42.165 42.059 -0.029 0.000 0.952 87 L HN 0.650 nan 8.230 nan 0.000 0.455 88 D N -1.954 118.446 120.400 0.000 0.000 2.685 88 D HA 0.358 5.004 4.640 0.010 0.000 0.236 88 D C -1.706 174.304 176.300 -0.484 0.000 1.233 88 D CA -0.198 53.704 54.000 -0.162 0.000 0.760 88 D CB 2.324 43.269 40.800 0.242 0.000 1.410 88 D HN -0.287 nan 8.370 nan 0.000 0.439 89 V N 3.149 122.705 119.914 -0.597 0.000 2.808 89 V HA 0.919 5.045 4.120 0.010 0.000 0.308 89 V C -1.686 174.379 176.094 -0.048 0.000 1.099 89 V CA -0.452 61.602 62.300 -0.409 0.000 0.920 89 V CB 1.242 32.774 31.823 -0.484 0.000 1.014 89 V HN 0.564 nan 8.190 nan 0.000 0.425 90 F N 2.502 122.492 119.950 0.066 0.000 2.686 90 F HA 0.909 5.442 4.527 0.010 0.000 0.311 90 F C -0.824 175.164 175.800 0.313 0.000 1.128 90 F CA -0.576 57.535 58.000 0.185 0.000 0.946 90 F CB 1.698 40.819 39.000 0.201 0.000 1.336 90 F HN 0.589 nan 8.300 nan 0.000 0.457 91 T N 1.308 116.257 114.554 0.658 0.000 2.933 91 T HA 0.502 4.858 4.350 0.010 0.000 0.305 91 T C -2.481 172.406 174.700 0.312 0.000 1.092 91 T CA -1.745 60.694 62.100 0.566 0.000 1.008 91 T CB 2.052 71.293 68.868 0.623 0.000 1.102 91 T HN 0.587 nan 8.240 nan 0.000 0.469 92 P HA 0.219 nan 4.420 nan 0.000 0.241 92 P C 0.386 177.512 177.300 -0.290 0.000 1.191 92 P CA -0.020 62.696 63.100 -0.641 0.000 0.771 92 P CB -0.075 31.362 31.700 -0.437 0.000 0.929 93 A N 0.920 123.758 122.820 0.031 0.000 2.445 93 A HA 0.166 4.492 4.320 0.010 0.000 0.242 93 A C 1.150 178.789 177.584 0.092 0.000 1.075 93 A CA -0.167 51.929 52.037 0.099 0.000 0.777 93 A CB 0.084 19.244 19.000 0.267 0.000 1.013 93 A HN 0.039 nan 8.150 nan 0.000 0.493 94 R N 0.327 120.862 120.500 0.059 0.000 2.362 94 R HA 0.167 4.513 4.340 0.010 0.000 0.227 94 R C -0.038 176.321 176.300 0.098 0.000 0.905 94 R CA 0.809 56.951 56.100 0.071 0.000 1.067 94 R CB 0.212 30.530 30.300 0.031 0.000 1.078 94 R HN 0.829 nan 8.270 nan 0.000 0.516 95 S N -1.451 114.286 115.700 0.062 0.000 2.565 95 S HA 0.139 4.615 4.470 0.010 0.000 0.269 95 S C 0.244 174.645 174.600 -0.332 0.000 1.153 95 S CA -0.923 57.255 58.200 -0.037 0.000 0.835 95 S CB 1.223 64.402 63.200 -0.036 0.000 1.122 95 S HN -0.016 nan 8.310 nan 0.000 0.462 96 L N 1.468 122.305 121.223 -0.643 0.000 2.043 96 L HA -0.004 4.343 4.340 0.010 0.000 0.212 96 L C 2.219 178.890 176.870 -0.331 0.000 1.075 96 L CA 2.327 56.646 54.840 -0.868 0.000 0.752 96 L CB -1.271 40.445 42.059 -0.572 0.000 0.891 96 L HN 0.882 nan 8.230 nan 0.000 0.432 97 E N -0.120 119.962 120.200 -0.196 0.000 2.097 97 E HA -0.277 4.079 4.350 0.010 0.000 0.196 97 E C 2.200 178.765 176.600 -0.058 0.000 1.000 97 E CA 1.754 58.093 56.400 -0.102 0.000 0.804 97 E CB -0.268 29.390 29.700 -0.070 0.000 0.740 97 E HN 0.729 nan 8.360 nan 0.000 0.454 98 E N -0.597 119.579 120.200 -0.040 0.000 2.230 98 E HA -0.077 4.279 4.350 0.010 0.000 0.192 98 E C -0.020 176.630 176.600 0.083 0.000 0.987 98 E CA -0.312 56.095 56.400 0.013 0.000 0.841 98 E CB -0.021 29.691 29.700 0.019 0.000 0.783 98 E HN 0.133 nan 8.360 nan 0.000 0.481 99 F N 2.067 121.942 119.950 -0.125 0.000 2.512 99 F HA -0.081 4.452 4.527 0.011 0.000 0.406 99 F C 0.455 176.295 175.800 0.067 0.000 0.990 99 F CA 0.890 58.866 58.000 -0.040 0.000 1.137 99 F CB 0.235 39.107 39.000 -0.213 0.000 0.960 99 F HN 0.013 nan 8.300 nan 0.000 0.533 100 N N 2.118 120.736 118.700 -0.137 0.000 1.958 100 N HA 0.082 4.828 4.740 0.010 0.000 0.223 100 N C -2.238 173.142 175.510 -0.216 0.000 1.395 100 N CA -0.017 52.943 53.050 -0.149 0.000 0.737 100 N CB 0.295 38.760 38.487 -0.036 0.000 1.155 100 N HN 0.589 nan 8.380 nan 0.000 0.529 101 D N -1.034 119.232 120.400 -0.223 0.000 2.859 101 D HA 0.488 5.134 4.640 0.010 0.000 0.223 101 D C -1.141 175.114 176.300 -0.076 0.000 1.218 101 D CA -0.655 53.214 54.000 -0.219 0.000 0.850 101 D CB 1.830 42.556 40.800 -0.122 0.000 1.656 101 D HN -0.173 nan 8.370 nan 0.000 0.484 102 V N 1.177 120.953 119.914 -0.231 0.000 2.588 102 V HA 0.477 4.603 4.120 0.010 0.000 0.304 102 V C -1.328 174.569 176.094 -0.328 0.000 1.042 102 V CA -0.688 61.563 62.300 -0.081 0.000 0.877 102 V CB 1.191 32.971 31.823 -0.071 0.000 0.996 102 V HN 0.532 nan 8.190 nan 0.000 0.425 103 Y N 4.567 124.586 120.300 -0.469 0.000 2.364 103 Y HA 0.715 5.271 4.550 0.010 0.000 0.340 103 Y C -0.189 175.302 175.900 -0.682 0.000 0.975 103 Y CA -0.820 56.850 58.100 -0.717 0.000 1.089 103 Y CB 1.816 39.480 38.460 -1.326 0.000 1.192 103 Y HN 0.427 nan 8.280 nan 0.000 0.454 104 L N 4.348 125.386 121.223 -0.309 0.000 2.333 104 L HA 0.702 5.048 4.340 0.010 0.000 0.280 104 L C -0.953 175.805 176.870 -0.187 0.000 1.004 104 L CA -0.970 53.719 54.840 -0.253 0.000 0.820 104 L CB 1.489 43.431 42.059 -0.195 0.000 1.247 104 L HN 0.304 nan 8.230 nan 0.000 0.416 105 V N 1.928 121.735 119.914 -0.179 0.000 2.459 105 V HA 0.693 4.819 4.120 0.010 0.000 0.295 105 V C 0.071 176.119 176.094 -0.077 0.000 1.029 105 V CA -0.268 61.958 62.300 -0.124 0.000 0.874 105 V CB 1.674 33.423 31.823 -0.123 0.000 0.985 105 V HN 0.858 nan 8.190 nan 0.000 0.438 106 T N 1.951 116.475 114.554 -0.051 0.000 2.696 106 T HA 0.497 4.853 4.350 0.010 0.000 0.291 106 T C -0.770 173.914 174.700 -0.026 0.000 1.095 106 T CA -0.570 61.513 62.100 -0.028 0.000 1.026 106 T CB 1.131 70.026 68.868 0.045 0.000 1.390 106 T HN 0.774 nan 8.240 nan 0.000 0.513 107 H N 0.508 119.613 119.070 0.059 0.000 2.790 107 H HA 0.435 4.997 4.556 0.010 0.000 0.358 107 H C -0.135 175.229 175.328 0.060 0.000 1.103 107 H CA -0.112 55.975 56.048 0.064 0.000 1.426 107 H CB 0.424 30.223 29.762 0.061 0.000 1.424 107 H HN 0.237 nan 8.280 nan 0.000 0.599 108 L N 3.141 124.482 121.223 0.196 0.000 2.257 108 L HA 0.115 4.462 4.340 0.010 0.000 0.290 108 L C 0.189 177.138 176.870 0.131 0.000 1.044 108 L CA -0.075 54.848 54.840 0.137 0.000 0.810 108 L CB 0.709 42.839 42.059 0.119 0.000 1.193 108 L HN 0.711 nan 8.230 nan 0.000 0.425 109 M N 2.936 122.599 119.600 0.105 0.000 2.556 109 M HA 0.346 4.832 4.480 0.010 0.000 0.264 109 M C 1.573 177.915 176.300 0.069 0.000 1.163 109 M CA 1.033 56.380 55.300 0.079 0.000 1.186 109 M CB -0.922 31.715 32.600 0.061 0.000 1.321 109 M HN 0.850 nan 8.290 nan 0.000 0.485 110 G N 0.513 109.356 108.800 0.071 0.000 2.213 110 G HA2 -0.074 3.892 3.960 0.010 0.000 0.236 110 G HA3 -0.074 3.892 3.960 0.010 0.000 0.236 110 G C 0.242 175.163 174.900 0.036 0.000 0.991 110 G CA 0.403 45.535 45.100 0.053 0.000 0.629 110 G HN 0.904 nan 8.290 nan 0.000 0.517 111 A N -0.411 122.435 122.820 0.043 0.000 2.610 111 A HA 0.707 5.034 4.320 0.010 0.000 0.291 111 A C -0.937 176.670 177.584 0.038 0.000 1.086 111 A CA 0.365 52.419 52.037 0.028 0.000 0.677 111 A CB 1.070 20.081 19.000 0.019 0.000 1.278 111 A HN 1.064 nan 8.150 nan 0.000 0.414 112 D N -0.367 120.053 120.400 0.033 0.000 2.384 112 D HA 0.459 5.105 4.640 0.010 0.000 0.250 112 D C 0.728 177.025 176.300 -0.005 0.000 1.029 112 D CA -0.720 53.293 54.000 0.022 0.000 0.990 112 D CB 0.656 41.481 40.800 0.041 0.000 1.175 112 D HN 0.305 nan 8.370 nan 0.000 0.532 113 L N 0.898 122.101 121.223 -0.034 0.000 2.189 113 L HA -0.130 4.216 4.340 0.010 0.000 0.214 113 L C 1.345 178.195 176.870 -0.033 0.000 1.097 113 L CA 1.805 56.615 54.840 -0.050 0.000 0.764 113 L CB -1.176 40.829 42.059 -0.089 0.000 0.900 113 L HN 0.501 nan 8.230 nan 0.000 0.436 114 N N -0.628 118.059 118.700 -0.021 0.000 2.028 114 N HA -0.206 4.540 4.740 0.010 0.000 0.194 114 N C 1.342 176.858 175.510 0.010 0.000 1.050 114 N CA 1.541 54.592 53.050 0.002 0.000 0.848 114 N CB -0.243 38.252 38.487 0.014 0.000 1.038 114 N HN 0.362 nan 8.380 nan 0.000 0.423 115 N N 0.336 119.041 118.700 0.008 0.000 2.405 115 N HA -0.114 4.633 4.740 0.010 0.000 0.189 115 N C 0.623 176.143 175.510 0.017 0.000 1.021 115 N CA 0.785 53.840 53.050 0.009 0.000 0.891 115 N CB 0.027 38.513 38.487 -0.001 0.000 0.955 115 N HN 0.336 nan 8.380 nan 0.000 0.443 116 I N -1.219 119.361 120.570 0.016 0.000 3.968 116 I HA 0.120 4.297 4.170 0.010 0.000 0.328 116 I C 1.452 177.584 176.117 0.024 0.000 1.290 116 I CA 0.417 61.734 61.300 0.029 0.000 1.163 116 I CB -0.562 37.454 38.000 0.027 0.000 1.024 116 I HN 0.082 nan 8.210 nan 0.000 0.413 117 V N -1.364 118.557 119.914 0.012 0.000 3.283 117 V HA 0.216 4.342 4.120 0.010 0.000 0.265 117 V C 0.653 176.761 176.094 0.024 0.000 1.672 117 V CA -0.458 61.849 62.300 0.011 0.000 1.020 117 V CB -0.432 31.380 31.823 -0.019 0.000 0.854 117 V HN 0.348 nan 8.190 nan 0.000 0.408 118 K N 1.120 121.539 120.400 0.031 0.000 2.513 118 K HA -0.023 4.303 4.320 0.010 0.000 0.275 118 K C 0.736 177.361 176.600 0.042 0.000 1.025 118 K CA 0.649 56.964 56.287 0.046 0.000 1.125 118 K CB -0.600 31.931 32.500 0.052 0.000 0.843 118 K HN 0.691 nan 8.250 nan 0.000 0.486 119 C N 1.189 120.515 119.300 0.044 0.000 4.378 119 C HA -0.195 4.271 4.460 0.010 0.000 0.279 119 C C -0.174 174.833 174.990 0.027 0.000 1.481 119 C CA 1.155 60.194 59.018 0.034 0.000 1.849 119 C CB -2.948 24.814 27.740 0.036 0.000 1.542 119 C HN 0.942 nan 8.230 nan 0.000 0.743 120 Q N -0.131 119.686 119.800 0.028 0.000 2.365 120 Q HA 0.547 4.893 4.340 0.010 0.000 0.269 120 Q C -0.398 175.619 176.000 0.028 0.000 1.061 120 Q CA -0.518 55.303 55.803 0.030 0.000 0.816 120 Q CB 2.069 30.829 28.738 0.037 0.000 1.325 120 Q HN 0.465 nan 8.270 nan 0.000 0.446 121 K N 2.478 122.897 120.400 0.032 0.000 2.234 121 K HA 0.317 4.643 4.320 0.010 0.000 0.282 121 K C -1.047 175.584 176.600 0.052 0.000 1.039 121 K CA -0.456 55.852 56.287 0.035 0.000 0.928 121 K CB 0.566 33.086 32.500 0.034 0.000 1.039 121 K HN 0.371 nan 8.250 nan 0.000 0.470 122 L N 2.560 123.815 121.223 0.053 0.000 2.400 122 L HA 0.316 4.662 4.340 0.010 0.000 0.264 122 L C 0.671 177.612 176.870 0.117 0.000 1.061 122 L CA -0.279 54.619 54.840 0.097 0.000 0.799 122 L CB 1.235 43.319 42.059 0.042 0.000 1.240 122 L HN 0.877 nan 8.230 nan 0.000 0.461 123 T N -3.286 111.368 114.554 0.166 0.000 2.868 123 T HA 0.093 4.449 4.350 0.010 0.000 0.292 123 T C 0.805 175.602 174.700 0.160 0.000 1.028 123 T CA -0.326 61.857 62.100 0.139 0.000 1.059 123 T CB 0.575 69.517 68.868 0.123 0.000 0.991 123 T HN 0.606 nan 8.240 nan 0.000 0.531 124 D N 0.429 120.912 120.400 0.137 0.000 2.123 124 D HA -0.173 4.474 4.640 0.010 0.000 0.196 124 D C 1.641 178.039 176.300 0.165 0.000 0.992 124 D CA 1.708 55.806 54.000 0.164 0.000 0.833 124 D CB -0.341 40.552 40.800 0.155 0.000 0.954 124 D HN 0.833 nan 8.370 nan 0.000 0.455 125 D N -1.452 119.037 120.400 0.148 0.000 2.117 125 D HA -0.210 4.436 4.640 0.010 0.000 0.197 125 D C 1.952 178.413 176.300 0.269 0.000 0.987 125 D CA 1.312 55.415 54.000 0.171 0.000 0.829 125 D CB -0.257 40.618 40.800 0.125 0.000 0.961 125 D HN 0.460 nan 8.370 nan 0.000 0.460 126 H N -1.083 118.071 119.070 0.140 0.000 2.389 126 H HA -0.062 4.500 4.556 0.010 0.000 0.299 126 H C 2.011 177.433 175.328 0.157 0.000 1.081 126 H CA 1.061 57.210 56.048 0.168 0.000 1.345 126 H CB 0.295 30.133 29.762 0.125 0.000 1.393 126 H HN 0.056 nan 8.280 nan 0.000 0.520 127 V N 0.915 120.946 119.914 0.196 0.000 2.358 127 V HA -0.261 3.865 4.120 0.010 0.000 0.246 127 V C 2.322 178.531 176.094 0.192 0.000 1.047 127 V CA 1.788 64.166 62.300 0.129 0.000 1.035 127 V CB -0.507 31.416 31.823 0.166 0.000 0.658 127 V HN 0.492 nan 8.190 nan 0.000 0.452 128 Q N -1.083 118.810 119.800 0.155 0.000 2.061 128 Q HA -0.249 4.097 4.340 0.010 0.000 0.204 128 Q C 2.192 178.261 176.000 0.114 0.000 0.984 128 Q CA 2.255 58.097 55.803 0.064 0.000 0.846 128 Q CB -0.314 28.369 28.738 -0.093 0.000 0.902 128 Q HN 0.632 nan 8.270 nan 0.000 0.421 129 F N 0.968 120.768 119.950 -0.251 0.000 2.134 129 F HA -0.170 4.363 4.527 0.009 0.000 0.299 129 F C 1.703 177.409 175.800 -0.158 0.000 1.097 129 F CA 1.281 58.979 58.000 -0.503 0.000 1.264 129 F CB -0.301 38.538 39.000 -0.268 0.000 1.001 129 F HN -0.019 nan 8.300 nan 0.000 0.479 130 L N -0.443 120.683 121.223 -0.163 0.000 2.027 130 L HA -0.221 4.125 4.340 0.010 0.000 0.206 130 L C 2.474 179.236 176.870 -0.180 0.000 1.074 130 L CA 0.694 55.371 54.840 -0.272 0.000 0.745 130 L CB -0.671 41.268 42.059 -0.200 0.000 0.898 130 L HN 0.076 nan 8.230 nan 0.000 0.433 131 I N -0.902 119.660 120.570 -0.012 0.000 2.315 131 I HA -0.307 3.869 4.170 0.010 0.000 0.248 131 I C 2.523 178.553 176.117 -0.146 0.000 1.117 131 I CA 1.523 62.843 61.300 0.033 0.000 1.404 131 I CB -1.195 36.988 38.000 0.304 0.000 1.071 131 I HN 0.266 nan 8.210 nan 0.000 0.419 132 Y N 2.349 122.475 120.300 -0.291 0.000 2.114 132 Y HA -0.300 4.256 4.550 0.009 0.000 0.282 132 Y C 2.705 178.365 175.900 -0.399 0.000 1.165 132 Y CA 1.984 59.706 58.100 -0.629 0.000 1.148 132 Y CB -0.428 37.780 38.460 -0.421 0.000 0.972 132 Y HN 0.253 nan 8.280 nan 0.000 0.504 133 Q N -0.172 119.362 119.800 -0.444 0.000 2.079 133 Q HA -0.145 4.201 4.340 0.010 0.000 0.200 133 Q C 2.381 178.156 176.000 -0.375 0.000 0.974 133 Q CA 1.936 57.481 55.803 -0.431 0.000 0.840 133 Q CB -0.177 28.329 28.738 -0.387 0.000 0.898 133 Q HN 0.558 nan 8.270 nan 0.000 0.430 134 I N 0.613 120.992 120.570 -0.319 0.000 2.179 134 I HA -0.307 3.869 4.170 0.010 0.000 0.242 134 I C 2.137 178.076 176.117 -0.297 0.000 1.088 134 I CA 1.214 62.359 61.300 -0.258 0.000 1.357 134 I CB -0.240 37.641 38.000 -0.198 0.000 1.051 134 I HN 0.212 nan 8.210 nan 0.000 0.409 135 L N 0.115 121.127 121.223 -0.352 0.000 2.141 135 L HA -0.189 4.157 4.340 0.010 0.000 0.209 135 L C 2.740 179.380 176.870 -0.383 0.000 1.094 135 L CA 1.112 55.742 54.840 -0.349 0.000 0.763 135 L CB -0.528 41.303 42.059 -0.381 0.000 0.908 135 L HN 0.216 nan 8.230 nan 0.000 0.437 136 R N 0.262 120.460 120.500 -0.504 0.000 2.081 136 R HA -0.130 4.217 4.340 0.010 0.000 0.235 136 R C 2.235 178.319 176.300 -0.360 0.000 1.131 136 R CA 1.541 57.406 56.100 -0.392 0.000 0.960 136 R CB -0.439 29.582 30.300 -0.464 0.000 0.856 136 R HN 0.344 nan 8.270 nan 0.000 0.436 137 G N 0.582 109.128 108.800 -0.423 0.000 2.421 137 G HA2 -0.200 3.766 3.960 0.010 0.000 0.217 137 G HA3 -0.200 3.766 3.960 0.010 0.000 0.217 137 G C 1.248 175.911 174.900 -0.394 0.000 1.143 137 G CA 0.275 45.023 45.100 -0.586 0.000 0.784 137 G HN 0.268 nan 8.290 nan 0.000 0.541 138 L N 0.690 121.705 121.223 -0.348 0.000 2.093 138 L HA 0.154 4.500 4.340 0.010 0.000 0.208 138 L C 2.643 179.244 176.870 -0.449 0.000 1.085 138 L CA 1.864 56.445 54.840 -0.431 0.000 0.755 138 L CB -0.358 41.438 42.059 -0.439 0.000 0.904 138 L HN 0.194 nan 8.230 nan 0.000 0.435 139 K N -1.556 118.676 120.400 -0.280 0.000 2.063 139 K HA -0.288 4.038 4.320 0.010 0.000 0.208 139 K C 2.295 178.848 176.600 -0.078 0.000 1.048 139 K CA 2.050 58.257 56.287 -0.135 0.000 0.928 139 K CB -0.467 31.994 32.500 -0.065 0.000 0.713 139 K HN 0.395 nan 8.250 nan 0.000 0.442 140 Y N 1.380 121.523 120.300 -0.263 0.000 2.114 140 Y HA -0.199 4.356 4.550 0.008 0.000 0.284 140 Y C 1.949 177.749 175.900 -0.168 0.000 1.143 140 Y CA 1.807 59.781 58.100 -0.210 0.000 1.135 140 Y CB -0.185 38.020 38.460 -0.424 0.000 0.980 140 Y HN 0.010 nan 8.280 nan 0.000 0.499 141 I N -0.379 120.123 120.570 -0.112 0.000 2.163 141 I HA -0.398 3.778 4.170 0.010 0.000 0.243 141 I C 2.265 178.350 176.117 -0.053 0.000 1.085 141 I CA 2.001 63.205 61.300 -0.160 0.000 1.347 141 I CB -0.608 37.292 38.000 -0.165 0.000 1.044 141 I HN 0.367 nan 8.210 nan 0.000 0.408 142 H N -0.261 118.748 119.070 -0.102 0.000 2.423 142 H HA -0.122 4.440 4.556 0.010 0.000 0.297 142 H C 2.497 177.778 175.328 -0.078 0.000 1.075 142 H CA 1.139 57.149 56.048 -0.063 0.000 1.342 142 H CB 0.036 29.785 29.762 -0.022 0.000 1.395 142 H HN 0.399 nan 8.280 nan 0.000 0.530 143 S N 0.685 116.390 115.700 0.008 0.000 2.442 143 S HA -0.066 4.410 4.470 0.010 0.000 0.236 143 S C 2.031 176.590 174.600 -0.069 0.000 1.007 143 S CA 0.692 58.869 58.200 -0.038 0.000 0.965 143 S CB -0.001 63.152 63.200 -0.079 0.000 0.773 143 S HN 0.411 nan 8.310 nan 0.000 0.504 144 A N 0.919 123.667 122.820 -0.120 0.000 2.307 144 A HA 0.279 4.605 4.320 0.010 0.000 0.218 144 A C 0.438 178.006 177.584 -0.026 0.000 1.228 144 A CA 0.260 52.246 52.037 -0.085 0.000 0.857 144 A CB -0.275 18.619 19.000 -0.176 0.000 0.897 144 A HN 0.393 nan 8.150 nan 0.000 0.495 145 D N -0.956 119.437 120.400 -0.012 0.000 2.907 145 D HA -0.143 4.503 4.640 0.010 0.000 0.226 145 D C -0.335 175.976 176.300 0.017 0.000 1.141 145 D CA 0.967 54.970 54.000 0.006 0.000 0.779 145 D CB -1.486 39.324 40.800 0.016 0.000 1.095 145 D HN 0.540 nan 8.370 nan 0.000 0.430 146 I N 0.784 121.348 120.570 -0.010 0.000 2.412 146 I HA 0.376 4.553 4.170 0.010 0.000 0.296 146 I C 0.760 176.922 176.117 0.074 0.000 0.987 146 I CA -0.761 60.525 61.300 -0.023 0.000 1.180 146 I CB 1.621 39.501 38.000 -0.200 0.000 1.340 146 I HN -0.147 nan 8.210 nan 0.000 0.455 147 I N 5.130 125.757 120.570 0.095 0.000 2.354 147 I HA 0.178 4.354 4.170 0.010 0.000 0.292 147 I C 1.169 177.415 176.117 0.214 0.000 0.989 147 I CA -0.525 60.874 61.300 0.165 0.000 1.188 147 I CB 1.507 39.608 38.000 0.167 0.000 1.342 147 I HN 0.687 nan 8.210 nan 0.000 0.457 148 H N 7.722 126.909 119.070 0.196 0.000 2.299 148 H HA -0.144 4.418 4.556 0.010 0.000 0.302 148 H C 1.601 177.006 175.328 0.129 0.000 1.078 148 H CA 2.461 58.620 56.048 0.184 0.000 1.323 148 H CB 0.378 30.241 29.762 0.168 0.000 1.381 148 H HN 0.757 nan 8.280 nan 0.000 0.498 149 R N 0.395 121.103 120.500 0.347 0.000 3.977 149 R HA -0.216 4.130 4.340 0.010 0.000 0.428 149 R C -0.825 175.588 176.300 0.188 0.000 1.079 149 R CA 2.011 58.213 56.100 0.169 0.000 1.269 149 R CB -2.288 28.054 30.300 0.070 0.000 1.856 149 R HN 0.445 nan 8.270 nan 0.000 0.551 150 D N -0.054 120.606 120.400 0.433 0.000 3.007 150 D HA 0.230 4.876 4.640 0.010 0.000 0.363 150 D C -1.022 175.358 176.300 0.134 0.000 1.474 150 D CA -0.547 53.605 54.000 0.253 0.000 0.767 150 D CB 0.449 41.407 40.800 0.264 0.000 1.227 150 D HN 0.195 nan 8.370 nan 0.000 0.471 151 L N 2.123 123.263 121.223 -0.139 0.000 2.410 151 L HA 0.380 4.726 4.340 0.010 0.000 0.273 151 L C 0.084 176.819 176.870 -0.226 0.000 1.144 151 L CA 0.826 55.415 54.840 -0.418 0.000 0.863 151 L CB 0.082 41.900 42.059 -0.400 0.000 1.140 151 L HN 0.235 nan 8.230 nan 0.000 0.463 152 K N 2.846 123.059 120.400 -0.313 0.000 2.615 152 K HA 0.479 4.805 4.320 0.010 0.000 0.291 152 K C -2.752 173.575 176.600 -0.455 0.000 1.017 152 K CA -1.570 54.380 56.287 -0.561 0.000 0.882 152 K CB 0.679 32.873 32.500 -0.509 0.000 1.522 152 K HN 0.006 nan 8.250 nan 0.000 0.412 153 P HA -0.241 nan 4.420 nan 0.000 0.216 153 P C 1.235 178.437 177.300 -0.163 0.000 1.150 153 P CA 1.928 64.858 63.100 -0.283 0.000 0.843 153 P CB 0.037 31.601 31.700 -0.227 0.000 0.787 154 S N -2.028 113.584 115.700 -0.148 0.000 2.507 154 S HA -0.046 4.431 4.470 0.010 0.000 0.235 154 S C 1.453 176.030 174.600 -0.039 0.000 0.988 154 S CA 0.812 58.981 58.200 -0.053 0.000 0.944 154 S CB -0.959 62.225 63.200 -0.027 0.000 0.762 154 S HN 0.074 nan 8.310 nan 0.000 0.526 155 N N 0.897 119.553 118.700 -0.075 0.000 2.214 155 N HA 0.354 5.101 4.740 0.010 0.000 0.214 155 N C -0.848 174.638 175.510 -0.040 0.000 1.132 155 N CA 0.080 53.107 53.050 -0.038 0.000 0.856 155 N CB 0.456 38.947 38.487 0.007 0.000 1.020 155 N HN 0.446 nan 8.380 nan 0.000 0.509 156 L N 1.036 122.221 121.223 -0.064 0.000 2.318 156 L HA 0.549 4.895 4.340 0.010 0.000 0.277 156 L C -0.124 176.725 176.870 -0.035 0.000 1.008 156 L CA -0.789 54.012 54.840 -0.064 0.000 0.846 156 L CB 1.531 43.523 42.059 -0.110 0.000 1.220 156 L HN -0.103 nan 8.230 nan 0.000 0.423 157 A N 4.341 127.154 122.820 -0.012 0.000 2.320 157 A HA 0.737 5.063 4.320 0.010 0.000 0.287 157 A C -0.389 177.192 177.584 -0.005 0.000 1.181 157 A CA -0.318 51.725 52.037 0.010 0.000 0.831 157 A CB 0.793 19.812 19.000 0.032 0.000 1.102 157 A HN 0.428 nan 8.150 nan 0.000 0.513 158 V N 3.542 123.460 119.914 0.006 0.000 2.760 158 V HA 0.359 4.486 4.120 0.010 0.000 0.309 158 V C -0.381 175.732 176.094 0.033 0.000 1.077 158 V CA -0.958 61.345 62.300 0.005 0.000 0.910 158 V CB 2.042 33.861 31.823 -0.007 0.000 1.008 158 V HN 1.108 nan 8.190 nan 0.000 0.424 159 N N 1.892 120.618 118.700 0.043 0.000 2.538 159 N HA 0.297 5.043 4.740 0.010 0.000 0.292 159 N C 0.571 176.124 175.510 0.071 0.000 1.262 159 N CA -0.746 52.338 53.050 0.057 0.000 0.976 159 N CB 0.510 39.032 38.487 0.058 0.000 1.161 159 N HN 0.601 nan 8.380 nan 0.000 0.598 160 E N -1.251 118.989 120.200 0.067 0.000 2.265 160 E HA -0.138 4.218 4.350 0.010 0.000 0.196 160 E C -0.178 176.472 176.600 0.084 0.000 0.996 160 E CA 0.925 57.366 56.400 0.068 0.000 0.832 160 E CB -0.161 29.569 29.700 0.050 0.000 0.756 160 E HN 0.526 nan 8.360 nan 0.000 0.491 161 D N 0.000 120.459 120.400 0.099 0.000 2.325 161 D HA 0.064 4.710 4.640 0.010 0.000 0.225 161 D C 0.103 176.540 176.300 0.230 0.000 1.096 161 D CA 0.087 54.163 54.000 0.127 0.000 0.844 161 D CB 0.487 41.357 40.800 0.116 0.000 0.925 161 D HN -0.162 nan 8.370 nan 0.000 0.513 162 S N 0.406 116.232 115.700 0.210 0.000 3.445 162 S HA -0.207 4.270 4.470 0.010 0.000 0.319 162 S C 0.195 174.877 174.600 0.137 0.000 1.209 162 S CA 0.663 59.018 58.200 0.258 0.000 0.934 162 S CB -1.042 62.456 63.200 0.498 0.000 0.999 162 S HN 0.482 nan 8.310 nan 0.000 0.582 163 E N 0.164 120.432 120.200 0.112 0.000 2.343 163 E HA 0.578 4.935 4.350 0.010 0.000 0.269 163 E C 0.041 176.596 176.600 -0.074 0.000 1.047 163 E CA -0.254 56.149 56.400 0.005 0.000 0.874 163 E CB 1.088 30.830 29.700 0.069 0.000 1.033 163 E HN 0.445 nan 8.360 nan 0.000 0.409 164 L N 1.662 122.797 121.223 -0.147 0.000 2.388 164 L HA 0.532 4.878 4.340 0.010 0.000 0.264 164 L C -1.460 175.357 176.870 -0.089 0.000 0.998 164 L CA -0.703 54.064 54.840 -0.122 0.000 0.817 164 L CB 1.440 43.388 42.059 -0.186 0.000 1.338 164 L HN 0.434 nan 8.230 nan 0.000 0.414 165 K N 5.305 125.677 120.400 -0.047 0.000 2.443 165 K HA 0.522 4.848 4.320 0.010 0.000 0.252 165 K C -1.224 175.388 176.600 0.021 0.000 0.933 165 K CA -0.619 55.663 56.287 -0.008 0.000 0.792 165 K CB 2.645 35.158 32.500 0.021 0.000 1.185 165 K HN 0.512 nan 8.250 nan 0.000 0.425 166 I N 4.796 125.400 120.570 0.057 0.000 2.441 166 I HA 0.160 4.336 4.170 0.010 0.000 0.287 166 I C -0.187 176.081 176.117 0.251 0.000 1.049 166 I CA -0.536 60.839 61.300 0.126 0.000 1.381 166 I CB 0.247 38.339 38.000 0.154 0.000 1.409 166 I HN 0.388 nan 8.210 nan 0.000 0.523 167 L N 2.364 123.680 121.223 0.156 0.000 2.277 167 L HA 0.721 5.067 4.340 0.010 0.000 0.254 167 L C -0.162 176.608 176.870 -0.167 0.000 1.044 167 L CA -0.780 54.030 54.840 -0.050 0.000 0.842 167 L CB 0.747 42.756 42.059 -0.085 0.000 1.422 167 L HN 0.418 nan 8.230 nan 0.000 0.422 168 D N -0.745 119.322 120.400 -0.555 0.000 3.012 168 D HA -0.213 4.433 4.640 0.010 0.000 0.222 168 D C -0.314 175.545 176.300 -0.735 0.000 1.167 168 D CA 1.549 55.231 54.000 -0.530 0.000 0.854 168 D CB -1.506 39.158 40.800 -0.227 0.000 1.107 168 D HN 0.553 nan 8.370 nan 0.000 0.421 169 F N -1.367 118.290 119.950 -0.489 0.000 2.506 169 F HA 0.467 5.002 4.527 0.013 0.000 0.351 169 F C 1.844 177.390 175.800 -0.422 0.000 1.136 169 F CA -0.645 56.867 58.000 -0.812 0.000 1.298 169 F CB 0.171 38.975 39.000 -0.327 0.000 1.145 169 F HN 0.011 nan 8.300 nan 0.000 0.593 170 G N 2.011 110.736 108.800 -0.126 0.000 2.244 170 G HA2 -0.301 3.665 3.960 0.010 0.000 0.274 170 G HA3 -0.301 3.665 3.960 0.010 0.000 0.274 170 G C 0.356 175.227 174.900 -0.048 0.000 1.002 170 G CA 0.816 45.910 45.100 -0.010 0.000 0.740 170 G HN 0.744 nan 8.290 nan 0.000 0.516 171 L N -0.547 120.591 121.223 -0.143 0.000 2.781 171 L HA 0.478 4.824 4.340 0.010 0.000 0.245 171 L C 1.890 178.681 176.870 -0.131 0.000 1.118 171 L CA 0.168 54.923 54.840 -0.142 0.000 0.918 171 L CB 0.136 42.064 42.059 -0.219 0.000 1.246 171 L HN 0.363 nan 8.230 nan 0.000 0.526 172 A N 1.634 124.398 122.820 -0.093 0.000 2.558 172 A HA 0.298 4.624 4.320 0.010 0.000 0.262 172 A C 0.956 178.513 177.584 -0.044 0.000 1.049 172 A CA 1.180 53.193 52.037 -0.039 0.000 0.804 172 A CB -0.394 18.662 19.000 0.094 0.000 0.957 172 A HN 0.483 nan 8.150 nan 0.000 0.520 173 R N 3.730 124.138 120.500 -0.153 0.000 2.648 173 R HA 0.279 4.625 4.340 0.010 0.000 0.341 173 R C 0.027 176.254 176.300 -0.122 0.000 1.154 173 R CA -0.398 55.645 56.100 -0.095 0.000 1.228 173 R CB -0.682 29.557 30.300 -0.103 0.000 1.311 173 R HN 0.943 nan 8.270 nan 0.000 0.659 174 H N 0.775 119.830 119.070 -0.025 0.000 2.852 174 H HA 0.148 4.710 4.556 0.010 0.000 0.362 174 H C 0.705 176.026 175.328 -0.012 0.000 1.122 174 H CA 1.525 57.557 56.048 -0.026 0.000 1.419 174 H CB 1.441 31.185 29.762 -0.030 0.000 1.401 174 H HN 0.595 nan 8.280 nan 0.000 0.609 175 T N -0.896 113.727 114.554 0.115 0.000 2.918 175 T HA 0.036 4.393 4.350 0.010 0.000 0.283 175 T C 0.992 175.733 174.700 0.069 0.000 1.001 175 T CA -0.994 61.145 62.100 0.065 0.000 1.041 175 T CB 1.072 69.963 68.868 0.038 0.000 1.028 175 T HN 0.381 nan 8.240 nan 0.000 0.511 176 D N 0.910 121.337 120.400 0.046 0.000 2.116 176 D HA -0.155 4.491 4.640 0.010 0.000 0.193 176 D C 1.587 177.913 176.300 0.044 0.000 0.998 176 D CA 1.793 55.817 54.000 0.041 0.000 0.836 176 D CB -0.398 40.408 40.800 0.010 0.000 0.951 176 D HN 0.875 nan 8.370 nan 0.000 0.449 177 D N 0.655 121.074 120.400 0.031 0.000 2.123 177 D HA -0.162 4.484 4.640 0.010 0.000 0.196 177 D C 1.706 178.020 176.300 0.023 0.000 0.992 177 D CA 1.136 55.151 54.000 0.026 0.000 0.833 177 D CB 0.048 40.859 40.800 0.019 0.000 0.954 177 D HN 0.226 nan 8.370 nan 0.000 0.455 178 E N -1.107 119.113 120.200 0.032 0.000 2.268 178 E HA -0.103 4.253 4.350 0.010 0.000 0.195 178 E C 1.368 177.937 176.600 -0.052 0.000 0.995 178 E CA 0.535 56.945 56.400 0.017 0.000 0.836 178 E CB 0.058 29.821 29.700 0.105 0.000 0.763 178 E HN 0.412 nan 8.360 nan 0.000 0.491 179 M N 0.415 120.000 119.600 -0.025 0.000 2.428 179 M HA 0.086 4.572 4.480 0.010 0.000 0.239 179 M C 0.277 176.583 176.300 0.009 0.000 1.121 179 M CA 0.526 55.786 55.300 -0.066 0.000 1.019 179 M CB 0.095 32.700 32.600 0.010 0.000 1.485 179 M HN -0.202 nan 8.290 nan 0.000 0.484 180 T N 1.179 115.759 114.554 0.044 0.000 2.817 180 T HA 0.560 4.916 4.350 0.010 0.000 0.293 180 T C 0.822 175.551 174.700 0.049 0.000 0.964 180 T CA 0.567 62.720 62.100 0.088 0.000 1.085 180 T CB 1.344 70.252 68.868 0.068 0.000 0.921 180 T HN 0.656 nan 8.240 nan 0.000 0.502 181 G N 2.129 110.987 108.800 0.097 0.000 2.584 181 G HA2 -0.246 3.720 3.960 0.010 0.000 0.229 181 G HA3 -0.246 3.720 3.960 0.010 0.000 0.229 181 G C -0.637 174.363 174.900 0.167 0.000 1.320 181 G CA -0.547 44.630 45.100 0.129 0.000 0.891 181 G HN 0.749 nan 8.290 nan 0.000 0.573 182 Y N 1.669 122.033 120.300 0.107 0.000 2.570 182 Y HA 0.459 5.015 4.550 0.011 0.000 0.336 182 Y C 0.891 176.810 175.900 0.032 0.000 1.284 182 Y CA 0.072 58.324 58.100 0.253 0.000 1.761 182 Y CB -0.272 38.345 38.460 0.261 0.000 1.724 182 Y HN 1.075 nan 8.280 nan 0.000 0.455 183 V N 0.992 120.561 119.914 -0.575 0.000 2.686 183 V HA 0.707 4.833 4.120 0.010 0.000 0.306 183 V C 0.632 175.625 176.094 -1.834 0.000 1.065 183 V CA -0.442 61.269 62.300 -0.981 0.000 0.894 183 V CB 1.048 32.590 31.823 -0.467 0.000 1.004 183 V HN 0.471 nan 8.190 nan 0.000 0.424 184 A N 2.826 124.592 122.820 -1.757 0.000 2.076 184 A HA -0.100 4.226 4.320 0.010 0.000 0.220 184 A C 2.079 179.379 177.584 -0.474 0.000 1.160 184 A CA 2.488 53.844 52.037 -1.135 0.000 0.653 184 A CB -0.899 17.870 19.000 -0.385 0.000 0.801 184 A HN 1.590 nan 8.150 nan 0.000 0.455 185 T N -3.112 111.146 114.554 -0.493 0.000 3.007 185 T HA -0.093 4.264 4.350 0.010 0.000 0.270 185 T C 1.700 176.203 174.700 -0.329 0.000 1.107 185 T CA 1.399 63.283 62.100 -0.360 0.000 1.118 185 T CB -0.145 68.474 68.868 -0.415 0.000 0.889 185 T HN 0.547 nan 8.240 nan 0.000 0.506 186 R N -1.464 118.803 120.500 -0.388 0.000 2.419 186 R HA 0.163 4.509 4.340 0.010 0.000 0.235 186 R C 1.216 177.470 176.300 -0.077 0.000 0.899 186 R CA -0.254 55.688 56.100 -0.263 0.000 1.048 186 R CB 0.189 30.279 30.300 -0.350 0.000 1.182 186 R HN 0.352 nan 8.270 nan 0.000 0.544 187 W N 0.135 121.328 121.300 -0.178 0.000 2.465 187 W HA -0.077 4.589 4.660 0.010 0.000 0.268 187 W C 0.578 176.863 176.519 -0.390 0.000 1.242 187 W CA 0.566 57.715 57.345 -0.326 0.000 1.248 187 W CB -0.486 28.648 29.460 -0.543 0.000 1.118 187 W HN 0.155 nan 8.180 nan 0.000 0.587 188 Y N -0.393 120.053 120.300 0.243 0.000 2.458 188 Y HA 0.236 4.792 4.550 0.010 0.000 0.256 188 Y C 1.155 177.204 175.900 0.248 0.000 1.159 188 Y CA -0.323 57.915 58.100 0.230 0.000 1.261 188 Y CB -0.240 38.288 38.460 0.113 0.000 1.119 188 Y HN -0.375 nan 8.280 nan 0.000 0.524 189 R N 1.275 121.906 120.500 0.218 0.000 2.390 189 R HA 0.518 4.865 4.340 0.010 0.000 0.291 189 R C 0.243 176.497 176.300 -0.076 0.000 1.070 189 R CA -0.334 55.805 56.100 0.065 0.000 1.014 189 R CB 0.818 31.068 30.300 -0.084 0.000 1.007 189 R HN 0.127 nan 8.270 nan 0.000 0.466 190 A N 5.081 127.757 122.820 -0.240 0.000 2.498 190 A HA 0.140 4.466 4.320 0.010 0.000 0.239 190 A C -1.218 175.890 177.584 -0.794 0.000 1.068 190 A CA -1.174 50.371 52.037 -0.819 0.000 0.766 190 A CB 0.050 18.771 19.000 -0.464 0.000 1.003 190 A HN 0.555 nan 8.150 nan 0.000 0.497 191 P HA -0.234 nan 4.420 nan 0.000 0.216 191 P C 1.061 177.648 177.300 -1.189 0.000 1.150 191 P CA 1.651 64.136 63.100 -1.026 0.000 0.837 191 P CB 0.038 31.088 31.700 -1.083 0.000 0.786 192 E N 0.232 119.882 120.200 -0.916 0.000 2.265 192 E HA -0.152 4.204 4.350 0.010 0.000 0.196 192 E C 2.088 178.482 176.600 -0.343 0.000 0.996 192 E CA 0.802 56.869 56.400 -0.556 0.000 0.832 192 E CB -1.015 28.672 29.700 -0.023 0.000 0.756 192 E HN 0.343 nan 8.360 nan 0.000 0.491 193 I N -0.340 120.010 120.570 -0.366 0.000 2.927 193 I HA -0.015 4.161 4.170 0.010 0.000 0.268 193 I C 2.649 178.623 176.117 -0.239 0.000 1.153 193 I CA 0.236 61.379 61.300 -0.262 0.000 1.459 193 I CB 0.044 37.781 38.000 -0.439 0.000 1.149 193 I HN 0.026 nan 8.210 nan 0.000 0.443 194 M N 0.590 119.999 119.600 -0.317 0.000 2.149 194 M HA -0.182 4.304 4.480 0.010 0.000 0.261 194 M C 1.035 177.267 176.300 -0.113 0.000 1.064 194 M CA 1.973 57.144 55.300 -0.215 0.000 1.102 194 M CB 0.062 32.490 32.600 -0.287 0.000 1.369 194 M HN 0.240 nan 8.290 nan 0.000 0.408 195 L N 0.165 121.213 121.223 -0.291 0.000 2.857 195 L HA 0.197 4.543 4.340 0.010 0.000 0.249 195 L C -0.116 176.711 176.870 -0.072 0.000 1.172 195 L CA -0.441 54.292 54.840 -0.177 0.000 0.980 195 L CB -0.146 41.768 42.059 -0.241 0.000 1.299 195 L HN 0.313 nan 8.230 nan 0.000 0.535 196 N N -0.019 118.637 118.700 -0.074 0.000 2.705 196 N HA -0.238 4.508 4.740 0.010 0.000 0.255 196 N C 0.386 176.012 175.510 0.193 0.000 1.008 196 N CA 0.612 53.700 53.050 0.063 0.000 0.742 196 N CB -0.905 37.625 38.487 0.071 0.000 0.906 196 N HN 0.453 nan 8.380 nan 0.000 0.541 197 W N -0.080 121.219 121.300 -0.002 0.000 2.436 197 W HA 0.142 4.808 4.660 0.010 0.000 0.284 197 W C 1.730 178.223 176.519 -0.044 0.000 1.225 197 W CA 0.647 57.980 57.345 -0.021 0.000 1.271 197 W CB -0.157 29.287 29.460 -0.027 0.000 1.114 197 W HN 0.416 nan 8.180 nan 0.000 0.559 198 M N -2.699 117.023 119.600 0.204 0.000 3.147 198 M HA 0.295 4.781 4.480 0.010 0.000 0.276 198 M C -1.065 175.256 176.300 0.034 0.000 1.211 198 M CA -0.856 54.470 55.300 0.044 0.000 0.820 198 M CB 1.709 34.367 32.600 0.096 0.000 1.621 198 M HN -0.336 nan 8.290 nan 0.000 0.507 199 H N 2.395 121.488 119.070 0.039 0.000 3.086 199 H HA 0.290 4.852 4.556 0.011 0.000 0.265 199 H C -1.026 174.270 175.328 -0.055 0.000 1.092 199 H CA 0.284 56.287 56.048 -0.074 0.000 1.487 199 H CB -0.615 29.088 29.762 -0.098 0.000 1.514 199 H HN 0.565 nan 8.280 nan 0.000 0.497 200 Y N 2.342 122.722 120.300 0.132 0.000 2.289 200 Y HA 0.288 4.844 4.550 0.010 0.000 0.332 200 Y C 0.248 176.177 175.900 0.049 0.000 1.324 200 Y CA -1.136 57.006 58.100 0.070 0.000 1.478 200 Y CB 0.589 39.070 38.460 0.036 0.000 1.378 200 Y HN 0.574 nan 8.280 nan 0.000 0.558 201 N N -1.942 116.963 118.700 0.341 0.000 3.418 201 N HA 0.130 4.876 4.740 0.010 0.000 0.316 201 N C 0.198 175.809 175.510 0.168 0.000 1.601 201 N CA -0.406 52.752 53.050 0.180 0.000 0.805 201 N CB 0.113 38.629 38.487 0.048 0.000 1.873 201 N HN 0.718 nan 8.380 nan 0.000 0.615 202 Q N -1.109 118.671 119.800 -0.033 0.000 2.308 202 Q HA -0.176 4.170 4.340 0.010 0.000 0.209 202 Q C 0.827 176.756 176.000 -0.118 0.000 0.985 202 Q CA 2.192 57.837 55.803 -0.263 0.000 0.881 202 Q CB -0.972 27.269 28.738 -0.827 0.000 0.917 202 Q HN 0.811 nan 8.270 nan 0.000 0.443 203 T N -0.958 113.601 114.554 0.009 0.000 2.977 203 T HA -0.084 4.272 4.350 0.010 0.000 0.271 203 T C 1.891 176.682 174.700 0.151 0.000 1.105 203 T CA 0.988 63.148 62.100 0.099 0.000 1.116 203 T CB -0.591 68.342 68.868 0.107 0.000 0.878 203 T HN 0.382 nan 8.240 nan 0.000 0.509 204 V N -0.034 119.952 119.914 0.120 0.000 2.626 204 V HA -0.088 4.038 4.120 0.010 0.000 0.252 204 V C 2.037 178.234 176.094 0.172 0.000 1.067 204 V CA 1.811 64.168 62.300 0.095 0.000 1.081 204 V CB -0.742 31.038 31.823 -0.072 0.000 0.686 204 V HN 0.243 nan 8.190 nan 0.000 0.468 205 D N 0.619 121.134 120.400 0.192 0.000 2.219 205 D HA -0.028 4.618 4.640 0.010 0.000 0.205 205 D C 2.155 178.572 176.300 0.194 0.000 0.970 205 D CA 1.180 55.307 54.000 0.211 0.000 0.851 205 D CB -0.028 40.967 40.800 0.325 0.000 0.943 205 D HN 0.423 nan 8.370 nan 0.000 0.488 206 I N 0.303 121.008 120.570 0.225 0.000 2.353 206 I HA -0.187 3.990 4.170 0.010 0.000 0.248 206 I C 2.346 178.569 176.117 0.177 0.000 1.119 206 I CA 0.569 61.972 61.300 0.173 0.000 1.417 206 I CB -0.961 37.143 38.000 0.173 0.000 1.078 206 I HN 0.260 nan 8.210 nan 0.000 0.421 207 W N 2.211 123.560 121.300 0.082 0.000 2.335 207 W HA -0.256 4.410 4.660 0.010 0.000 0.311 207 W C 2.503 179.089 176.519 0.112 0.000 1.213 207 W CA 1.952 59.354 57.345 0.096 0.000 1.274 207 W CB -0.302 29.200 29.460 0.070 0.000 1.148 207 W HN 0.101 nan 8.180 nan 0.000 0.498 208 S N 0.747 116.622 115.700 0.292 0.000 2.370 208 S HA -0.198 4.278 4.470 0.010 0.000 0.226 208 S C 1.831 176.481 174.600 0.083 0.000 1.033 208 S CA 1.763 60.093 58.200 0.218 0.000 1.011 208 S CB -0.784 62.516 63.200 0.165 0.000 0.852 208 S HN 0.146 nan 8.310 nan 0.000 0.457 209 V N 1.724 121.654 119.914 0.026 0.000 2.343 209 V HA -0.133 3.993 4.120 0.010 0.000 0.247 209 V C 2.675 178.735 176.094 -0.057 0.000 1.051 209 V CA 1.889 64.174 62.300 -0.024 0.000 1.036 209 V CB -1.582 30.225 31.823 -0.026 0.000 0.654 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 G N -1.046 107.689 108.800 -0.108 0.000 2.440 210 G HA2 -0.291 3.675 3.960 0.010 0.000 0.218 210 G HA3 -0.291 3.675 3.960 0.010 0.000 0.218 210 G C 1.724 176.492 174.900 -0.220 0.000 1.154 210 G CA 1.428 46.409 45.100 -0.198 0.000 0.767 210 G HN 0.541 nan 8.290 nan 0.000 0.552 211 C N 0.167 119.355 119.300 -0.187 0.000 2.446 211 C HA 0.086 4.553 4.460 0.010 0.000 0.277 211 C C 2.833 177.839 174.990 0.026 0.000 1.275 211 C CA 0.395 59.346 59.018 -0.111 0.000 1.727 211 C CB -0.944 26.834 27.740 0.063 0.000 2.010 211 C HN 0.476 nan 8.230 nan 0.000 0.486 212 I N 0.335 120.963 120.570 0.097 0.000 2.202 212 I HA -0.275 3.901 4.170 0.010 0.000 0.242 212 I C 2.678 178.782 176.117 -0.021 0.000 1.091 212 I CA 1.677 63.020 61.300 0.070 0.000 1.368 212 I CB -0.455 37.531 38.000 -0.023 0.000 1.058 212 I HN 0.363 nan 8.210 nan 0.000 0.410 213 M N 0.706 120.265 119.600 -0.068 0.000 2.080 213 M HA -0.246 4.240 4.480 0.010 0.000 0.260 213 M C 2.432 178.635 176.300 -0.162 0.000 1.068 213 M CA 2.287 57.528 55.300 -0.098 0.000 1.109 213 M CB -0.152 32.378 32.600 -0.116 0.000 1.342 213 M HN 0.279 nan 8.290 nan 0.000 0.405 214 A N -0.116 122.563 122.820 -0.235 0.000 1.908 214 A HA -0.264 4.062 4.320 0.010 0.000 0.218 214 A C 1.933 179.455 177.584 -0.104 0.000 1.181 214 A CA 2.169 54.034 52.037 -0.287 0.000 0.627 214 A CB -0.964 17.868 19.000 -0.280 0.000 0.818 214 A HN 0.730 nan 8.150 nan 0.000 0.445 215 E N -0.190 119.972 120.200 -0.064 0.000 2.106 215 E HA -0.131 4.225 4.350 0.010 0.000 0.192 215 E C 1.896 178.489 176.600 -0.011 0.000 0.984 215 E CA 0.934 57.325 56.400 -0.015 0.000 0.806 215 E CB -0.194 29.539 29.700 0.055 0.000 0.750 215 E HN 0.647 nan 8.360 nan 0.000 0.458 216 L N 0.432 121.639 121.223 -0.027 0.000 2.093 216 L HA -0.169 4.177 4.340 0.010 0.000 0.208 216 L C 2.460 179.323 176.870 -0.013 0.000 1.085 216 L CA 0.746 55.568 54.840 -0.030 0.000 0.755 216 L CB -0.331 41.700 42.059 -0.047 0.000 0.904 216 L HN 0.266 nan 8.230 nan 0.000 0.435 217 L N -0.587 120.620 121.223 -0.026 0.000 2.131 217 L HA -0.115 4.231 4.340 0.010 0.000 0.206 217 L C 2.568 179.455 176.870 0.029 0.000 1.087 217 L CA 1.716 56.552 54.840 -0.007 0.000 0.767 217 L CB -0.492 41.523 42.059 -0.073 0.000 0.917 217 L HN 0.425 nan 8.230 nan 0.000 0.441 218 T N -5.199 109.375 114.554 0.034 0.000 2.990 218 T HA 0.241 4.597 4.350 0.010 0.000 0.250 218 T C 1.470 176.179 174.700 0.015 0.000 1.041 218 T CA 0.502 62.626 62.100 0.042 0.000 1.010 218 T CB 0.806 69.707 68.868 0.055 0.000 1.003 218 T HN 0.363 nan 8.240 nan 0.000 0.499 219 G N 1.916 110.722 108.800 0.010 0.000 2.162 219 G HA2 -0.203 3.763 3.960 0.010 0.000 0.260 219 G HA3 -0.203 3.763 3.960 0.010 0.000 0.260 219 G C 0.023 174.922 174.900 -0.002 0.000 0.976 219 G CA -0.082 45.023 45.100 0.009 0.000 0.655 219 G HN 0.666 nan 8.290 nan 0.000 0.533 220 R N 0.095 120.582 120.500 -0.022 0.000 2.750 220 R HA 0.532 4.878 4.340 0.010 0.000 0.281 220 R C -0.075 176.165 176.300 -0.100 0.000 0.972 220 R CA -0.454 55.612 56.100 -0.058 0.000 0.912 220 R CB 0.894 31.146 30.300 -0.080 0.000 1.187 220 R HN 0.145 nan 8.270 nan 0.000 0.464 221 T N 2.870 117.330 114.554 -0.156 0.000 2.902 221 T HA -0.023 4.333 4.350 0.010 0.000 0.301 221 T C 1.606 176.096 174.700 -0.351 0.000 1.012 221 T CA -0.136 61.804 62.100 -0.266 0.000 1.151 221 T CB 0.502 69.057 68.868 -0.522 0.000 0.946 221 T HN 0.359 nan 8.240 nan 0.000 0.542 222 L N 2.810 123.785 121.223 -0.413 0.000 2.005 222 L HA 0.195 4.541 4.340 0.010 0.000 0.207 222 L C 0.418 176.835 176.870 -0.754 0.000 1.072 222 L CA 1.792 56.245 54.840 -0.645 0.000 0.744 222 L CB -0.208 41.333 42.059 -0.864 0.000 0.895 222 L HN 0.637 nan 8.230 nan 0.000 0.433 223 F N 1.163 120.942 119.950 -0.286 0.000 2.471 223 F HA 0.397 4.930 4.527 0.010 0.000 0.318 223 F C -2.045 173.436 175.800 -0.531 0.000 1.308 223 F CA -2.673 55.167 58.000 -0.266 0.000 1.162 223 F CB 0.001 38.950 39.000 -0.084 0.000 1.383 223 F HN 0.055 nan 8.300 nan 0.000 0.552 224 P HA 0.119 nan 4.420 nan 0.000 0.230 224 P C 0.636 177.668 177.300 -0.446 0.000 1.791 224 P CA 0.276 62.552 63.100 -1.373 0.000 1.020 224 P CB 0.250 31.294 31.700 -1.093 0.000 1.977 225 G N 1.412 110.141 108.800 -0.118 0.000 2.491 225 G HA2 0.164 4.130 3.960 0.010 0.000 0.238 225 G HA3 0.164 4.130 3.960 0.010 0.000 0.238 225 G C 1.177 176.329 174.900 0.420 0.000 1.277 225 G CA -0.140 45.067 45.100 0.178 0.000 0.851 225 G HN 0.339 nan 8.290 nan 0.000 0.573 226 T N -2.039 112.722 114.554 0.345 0.000 3.081 226 T HA 0.221 4.578 4.350 0.010 0.000 0.255 226 T C 0.357 175.217 174.700 0.267 0.000 1.113 226 T CA 0.775 63.104 62.100 0.382 0.000 1.082 226 T CB -0.286 68.700 68.868 0.196 0.000 0.939 226 T HN 0.792 nan 8.240 nan 0.000 0.506 227 D N -1.839 118.688 120.400 0.212 0.000 2.764 227 D HA 0.214 4.860 4.640 0.010 0.000 0.293 227 D C 0.026 176.417 176.300 0.151 0.000 1.287 227 D CA -0.850 53.258 54.000 0.180 0.000 0.768 227 D CB 0.098 40.994 40.800 0.160 0.000 1.288 227 D HN -0.100 nan 8.370 nan 0.000 0.426 228 H N -0.378 118.709 119.070 0.029 0.000 2.319 228 H HA -0.069 4.494 4.556 0.010 0.000 0.297 228 H C 1.634 176.966 175.328 0.006 0.000 1.097 228 H CA 2.063 58.109 56.048 -0.003 0.000 1.285 228 H CB -0.109 29.630 29.762 -0.039 0.000 1.368 228 H HN 0.348 nan 8.280 nan 0.000 0.495 229 I N 0.242 120.901 120.570 0.148 0.000 2.202 229 I HA -0.193 3.984 4.170 0.010 0.000 0.242 229 I C 2.170 178.354 176.117 0.113 0.000 1.091 229 I CA 1.478 62.845 61.300 0.111 0.000 1.368 229 I CB -1.040 36.997 38.000 0.062 0.000 1.058 229 I HN 0.284 nan 8.210 nan 0.000 0.410 230 D N 0.618 121.080 120.400 0.103 0.000 2.123 230 D HA -0.277 4.369 4.640 0.010 0.000 0.196 230 D C 2.266 178.614 176.300 0.080 0.000 0.992 230 D CA 1.492 55.549 54.000 0.094 0.000 0.833 230 D CB -0.008 40.854 40.800 0.103 0.000 0.954 230 D HN 0.332 nan 8.370 nan 0.000 0.455 231 Q N -0.758 119.087 119.800 0.076 0.000 2.084 231 Q HA -0.149 4.197 4.340 0.010 0.000 0.202 231 Q C 2.211 178.190 176.000 -0.035 0.000 0.978 231 Q CA 1.049 56.874 55.803 0.037 0.000 0.844 231 Q CB -0.205 28.553 28.738 0.034 0.000 0.898 231 Q HN 0.399 nan 8.270 nan 0.000 0.426 232 L N 1.057 122.274 121.223 -0.010 0.000 2.046 232 L HA -0.186 4.160 4.340 0.010 0.000 0.208 232 L C 1.893 178.766 176.870 0.005 0.000 1.077 232 L CA 1.892 56.718 54.840 -0.023 0.000 0.747 232 L CB -0.288 41.825 42.059 0.089 0.000 0.896 232 L HN 0.061 nan 8.230 nan 0.000 0.432 233 K N -0.580 119.853 120.400 0.054 0.000 2.063 233 K HA -0.164 4.162 4.320 0.010 0.000 0.208 233 K C 2.080 178.704 176.600 0.039 0.000 1.048 233 K CA 1.839 58.160 56.287 0.056 0.000 0.928 233 K CB -0.393 32.150 32.500 0.072 0.000 0.713 233 K HN 0.370 nan 8.250 nan 0.000 0.442 234 L N 0.684 121.929 121.223 0.038 0.000 2.046 234 L HA -0.191 4.155 4.340 0.010 0.000 0.208 234 L C 2.363 179.270 176.870 0.063 0.000 1.077 234 L CA 1.126 56.020 54.840 0.091 0.000 0.747 234 L CB -0.428 41.729 42.059 0.163 0.000 0.896 234 L HN 0.187 nan 8.230 nan 0.000 0.432 235 I N -0.233 120.212 120.570 -0.208 0.000 2.163 235 I HA -0.301 3.875 4.170 0.010 0.000 0.240 235 I C 2.382 178.479 176.117 -0.033 0.000 1.081 235 I CA 1.334 62.367 61.300 -0.444 0.000 1.353 235 I CB -0.214 37.444 38.000 -0.569 0.000 1.054 235 I HN 0.194 nan 8.210 nan 0.000 0.407 236 L N 0.298 121.526 121.223 0.009 0.000 2.191 236 L HA -0.186 4.161 4.340 0.010 0.000 0.212 236 L C 2.659 179.582 176.870 0.088 0.000 1.103 236 L CA 0.881 55.764 54.840 0.072 0.000 0.769 236 L CB -0.631 41.465 42.059 0.062 0.000 0.908 236 L HN 0.252 nan 8.230 nan 0.000 0.438 237 R N 0.903 121.450 120.500 0.078 0.000 2.092 237 R HA -0.171 4.175 4.340 0.010 0.000 0.231 237 R C 2.031 178.388 176.300 0.095 0.000 1.119 237 R CA 1.502 57.645 56.100 0.073 0.000 0.970 237 R CB -0.462 29.872 30.300 0.057 0.000 0.864 237 R HN 0.253 nan 8.270 nan 0.000 0.440 238 L N -0.139 121.171 121.223 0.145 0.000 2.102 238 L HA 0.073 4.419 4.340 0.010 0.000 0.202 238 L C 1.772 178.796 176.870 0.257 0.000 1.076 238 L CA 1.548 56.477 54.840 0.148 0.000 0.761 238 L CB -0.030 42.150 42.059 0.201 0.000 0.921 238 L HN 0.162 nan 8.230 nan 0.000 0.444 239 V N -2.034 118.061 119.914 0.302 0.000 3.647 239 V HA 0.588 4.714 4.120 0.010 0.000 0.279 239 V C 0.842 177.074 176.094 0.230 0.000 1.314 239 V CA 0.071 62.579 62.300 0.347 0.000 1.125 239 V CB -1.217 30.866 31.823 0.432 0.000 0.907 239 V HN 0.623 nan 8.190 nan 0.000 0.434 240 G N 1.173 110.074 108.800 0.169 0.000 2.716 240 G HA2 -0.077 3.889 3.960 0.010 0.000 0.686 240 G HA3 -0.077 3.889 3.960 0.010 0.000 0.686 240 G C -0.228 174.730 174.900 0.096 0.000 1.337 240 G CA -0.281 44.888 45.100 0.116 0.000 0.829 240 G HN 1.375 nan 8.290 nan 0.000 0.599 241 T N 0.589 115.177 114.554 0.057 0.000 2.898 241 T HA 0.577 4.934 4.350 0.010 0.000 0.301 241 T C -1.909 172.802 174.700 0.019 0.000 1.049 241 T CA -0.708 61.410 62.100 0.029 0.000 1.095 241 T CB 1.153 70.018 68.868 -0.006 0.000 0.976 241 T HN 0.565 nan 8.240 nan 0.000 0.539 242 P HA 0.303 nan 4.420 nan 0.000 0.266 242 P C 0.503 177.777 177.300 -0.043 0.000 1.195 242 P CA -0.080 62.997 63.100 -0.038 0.000 0.768 242 P CB 0.133 31.748 31.700 -0.142 0.000 0.838 243 G N 0.866 109.650 108.800 -0.027 0.000 2.522 243 G HA2 0.404 4.370 3.960 0.010 0.000 0.304 243 G HA3 0.404 4.370 3.960 0.010 0.000 0.304 243 G C 1.070 175.943 174.900 -0.045 0.000 1.210 243 G CA -0.115 44.970 45.100 -0.025 0.000 0.960 243 G HN 0.480 nan 8.290 nan 0.000 0.497 244 A N -0.588 122.209 122.820 -0.039 0.000 1.917 244 A HA -0.145 4.181 4.320 0.010 0.000 0.219 244 A C 2.055 179.613 177.584 -0.044 0.000 1.182 244 A CA 2.277 54.287 52.037 -0.045 0.000 0.633 244 A CB -0.645 18.335 19.000 -0.033 0.000 0.819 244 A HN 0.800 nan 8.150 nan 0.000 0.448 245 E N -0.674 119.509 120.200 -0.029 0.000 2.051 245 E HA -0.213 4.143 4.350 0.010 0.000 0.192 245 E C 1.921 178.503 176.600 -0.030 0.000 0.991 245 E CA 1.518 57.904 56.400 -0.022 0.000 0.799 245 E CB -0.214 29.482 29.700 -0.006 0.000 0.748 245 E HN 0.484 nan 8.360 nan 0.000 0.449 246 L N 0.888 122.090 121.223 -0.035 0.000 2.109 246 L HA -0.072 4.275 4.340 0.010 0.000 0.207 246 L C 2.138 178.940 176.870 -0.113 0.000 1.086 246 L CA 1.275 56.086 54.840 -0.049 0.000 0.760 246 L CB -0.331 41.709 42.059 -0.032 0.000 0.910 246 L HN 0.210 nan 8.230 nan 0.000 0.437 247 L N -0.458 120.684 121.223 -0.135 0.000 2.079 247 L HA -0.257 4.089 4.340 0.010 0.000 0.210 247 L C 2.538 179.319 176.870 -0.148 0.000 1.081 247 L CA 1.551 56.280 54.840 -0.185 0.000 0.752 247 L CB -0.576 41.390 42.059 -0.156 0.000 0.896 247 L HN 0.277 nan 8.230 nan 0.000 0.433 248 K N 0.093 120.436 120.400 -0.095 0.000 2.211 248 K HA -0.156 4.170 4.320 0.010 0.000 0.203 248 K C 1.903 178.465 176.600 -0.062 0.000 1.050 248 K CA 1.053 57.298 56.287 -0.070 0.000 0.945 248 K CB -0.033 32.440 32.500 -0.046 0.000 0.732 248 K HN 0.318 nan 8.250 nan 0.000 0.451 249 K N 0.638 121.003 120.400 -0.059 0.000 2.432 249 K HA 0.060 4.387 4.320 0.010 0.000 0.196 249 K C 0.474 177.048 176.600 -0.044 0.000 1.038 249 K CA 0.360 56.628 56.287 -0.032 0.000 0.986 249 K CB 0.154 32.653 32.500 -0.002 0.000 0.782 249 K HN 0.092 nan 8.250 nan 0.000 0.485 250 I N 2.641 123.144 120.570 -0.112 0.000 2.293 250 I HA -0.069 4.107 4.170 0.010 0.000 0.299 250 I C 1.306 177.363 176.117 -0.100 0.000 1.153 250 I CA -0.209 61.004 61.300 -0.144 0.000 1.302 250 I CB 0.697 38.465 38.000 -0.386 0.000 1.460 250 I HN 0.149 nan 8.210 nan 0.000 0.552 251 S N 2.169 117.835 115.700 -0.057 0.000 2.442 251 S HA -0.128 4.348 4.470 0.010 0.000 0.236 251 S C 1.239 175.806 174.600 -0.054 0.000 1.007 251 S CA 0.218 58.382 58.200 -0.061 0.000 0.965 251 S CB -0.118 63.032 63.200 -0.083 0.000 0.773 251 S HN 0.577 nan 8.310 nan 0.000 0.504 252 S N 1.662 117.340 115.700 -0.036 0.000 2.423 252 S HA 0.161 4.637 4.470 0.010 0.000 0.302 252 S C 0.951 175.534 174.600 -0.029 0.000 1.143 252 S CA -0.466 57.728 58.200 -0.010 0.000 1.080 252 S CB 0.378 63.612 63.200 0.056 0.000 1.081 252 S HN 0.603 nan 8.310 nan 0.000 0.522 253 E N 3.818 124.002 120.200 -0.026 0.000 2.160 253 E HA -0.134 4.222 4.350 0.010 0.000 0.195 253 E C 1.890 178.482 176.600 -0.013 0.000 0.991 253 E CA 1.459 57.841 56.400 -0.029 0.000 0.810 253 E CB -0.215 29.473 29.700 -0.021 0.000 0.742 253 E HN 0.693 nan 8.360 nan 0.000 0.466 254 S N -0.555 115.150 115.700 0.008 0.000 2.348 254 S HA -0.146 4.330 4.470 0.010 0.000 0.221 254 S C 2.004 176.641 174.600 0.062 0.000 1.033 254 S CA 1.276 59.495 58.200 0.031 0.000 1.010 254 S CB -0.364 62.856 63.200 0.032 0.000 0.891 254 S HN 0.474 nan 8.310 nan 0.000 0.442 255 A N 1.606 124.468 122.820 0.071 0.000 1.902 255 A HA -0.082 4.244 4.320 0.010 0.000 0.217 255 A C 2.195 179.763 177.584 -0.027 0.000 1.181 255 A CA 1.729 53.837 52.037 0.118 0.000 0.623 255 A CB -0.761 18.364 19.000 0.207 0.000 0.818 255 A HN 0.607 nan 8.150 nan 0.000 0.443 256 R N -0.280 120.138 120.500 -0.136 0.000 2.083 256 R HA -0.218 4.129 4.340 0.010 0.000 0.237 256 R C 2.163 178.393 176.300 -0.117 0.000 1.137 256 R CA 1.942 57.920 56.100 -0.203 0.000 0.951 256 R CB -0.397 29.800 30.300 -0.171 0.000 0.851 256 R HN 0.649 nan 8.270 nan 0.000 0.434 257 N N -0.542 118.132 118.700 -0.044 0.000 2.120 257 N HA -0.251 4.495 4.740 0.010 0.000 0.188 257 N C 1.687 177.206 175.510 0.015 0.000 1.024 257 N CA 1.543 54.584 53.050 -0.015 0.000 0.852 257 N CB -0.318 38.178 38.487 0.014 0.000 1.003 257 N HN 0.310 nan 8.380 nan 0.000 0.424 258 Y N 0.755 121.036 120.300 -0.033 0.000 2.163 258 Y HA -0.029 4.527 4.550 0.010 0.000 0.288 258 Y C 1.934 177.825 175.900 -0.015 0.000 1.136 258 Y CA 1.368 59.464 58.100 -0.007 0.000 1.147 258 Y CB -0.561 37.916 38.460 0.028 0.000 0.987 258 Y HN 0.125 nan 8.280 nan 0.000 0.509 259 I N 0.567 120.980 120.570 -0.263 0.000 2.194 259 I HA -0.410 3.766 4.170 0.010 0.000 0.246 259 I C 2.291 178.223 176.117 -0.309 0.000 1.093 259 I CA 2.018 63.117 61.300 -0.336 0.000 1.355 259 I CB -0.445 37.379 38.000 -0.294 0.000 1.046 259 I HN 0.335 nan 8.210 nan 0.000 0.413 260 Q N -0.224 119.441 119.800 -0.226 0.000 2.364 260 Q HA -0.135 4.211 4.340 0.010 0.000 0.207 260 Q C 2.173 178.078 176.000 -0.158 0.000 0.970 260 Q CA 1.443 57.148 55.803 -0.165 0.000 0.888 260 Q CB -0.154 28.513 28.738 -0.118 0.000 0.951 260 Q HN 0.620 nan 8.270 nan 0.000 0.469 261 S N -0.232 115.340 115.700 -0.213 0.000 2.522 261 S HA 0.035 4.511 4.470 0.010 0.000 0.227 261 S C 0.749 175.243 174.600 -0.177 0.000 0.986 261 S CA -0.114 57.987 58.200 -0.165 0.000 0.929 261 S CB -0.108 63.013 63.200 -0.133 0.000 0.769 261 S HN 0.173 nan 8.310 nan 0.000 0.529 262 L N 2.459 123.538 121.223 -0.240 0.000 2.371 262 L HA 0.304 4.650 4.340 0.010 0.000 0.272 262 L C 0.296 177.109 176.870 -0.096 0.000 1.124 262 L CA -0.571 54.168 54.840 -0.169 0.000 0.816 262 L CB 0.592 42.534 42.059 -0.195 0.000 1.129 262 L HN 0.030 nan 8.230 nan 0.000 0.448 263 T N 2.755 117.274 114.554 -0.058 0.000 2.902 263 T HA 0.032 4.388 4.350 0.010 0.000 0.301 263 T C 0.236 174.917 174.700 -0.031 0.000 1.012 263 T CA -0.283 61.795 62.100 -0.037 0.000 1.151 263 T CB 0.248 69.104 68.868 -0.020 0.000 0.946 263 T HN 0.476 nan 8.240 nan 0.000 0.542 264 Q N 2.583 122.366 119.800 -0.028 0.000 2.395 264 Q HA 0.328 4.674 4.340 0.010 0.000 0.271 264 Q C -0.282 175.717 176.000 -0.003 0.000 1.026 264 Q CA 0.453 56.245 55.803 -0.018 0.000 0.900 264 Q CB 0.469 29.197 28.738 -0.017 0.000 1.266 264 Q HN 0.570 nan 8.270 nan 0.000 0.430 265 M N 2.813 122.418 119.600 0.009 0.000 2.433 265 M HA 0.433 4.919 4.480 0.010 0.000 0.290 265 M C -2.502 173.820 176.300 0.037 0.000 1.173 265 M CA -1.971 53.343 55.300 0.023 0.000 0.905 265 M CB 2.821 35.439 32.600 0.030 0.000 1.692 265 M HN 0.425 nan 8.290 nan 0.000 0.462 266 P HA 0.253 nan 4.420 nan 0.000 0.287 266 P C -1.524 175.825 177.300 0.082 0.000 1.270 266 P CA -0.637 62.495 63.100 0.054 0.000 0.844 266 P CB 1.140 32.866 31.700 0.043 0.000 1.068 267 K N 2.847 123.310 120.400 0.105 0.000 2.485 267 K HA 0.090 4.416 4.320 0.010 0.000 0.277 267 K C 0.168 176.868 176.600 0.167 0.000 0.990 267 K CA 0.053 56.439 56.287 0.164 0.000 0.994 267 K CB 0.106 32.705 32.500 0.164 0.000 0.906 267 K HN 0.413 nan 8.250 nan 0.000 0.488 268 M N 2.423 122.151 119.600 0.213 0.000 2.197 268 M HA 0.045 4.531 4.480 0.010 0.000 0.305 268 M C 0.602 177.063 176.300 0.270 0.000 1.162 268 M CA -0.478 54.922 55.300 0.168 0.000 1.099 268 M CB 0.462 33.107 32.600 0.075 0.000 1.430 268 M HN 0.607 nan 8.290 nan 0.000 0.481 269 N N 0.756 119.565 118.700 0.183 0.000 2.406 269 N HA 0.081 4.827 4.740 0.010 0.000 0.251 269 N C -0.074 175.606 175.510 0.283 0.000 1.069 269 N CA 0.104 53.278 53.050 0.206 0.000 0.947 269 N CB 0.399 38.948 38.487 0.104 0.000 1.111 269 N HN 0.436 nan 8.380 nan 0.000 0.497 270 F N 2.534 122.518 119.950 0.057 0.000 2.269 270 F HA -0.032 4.502 4.527 0.011 0.000 0.301 270 F C 2.280 178.157 175.800 0.127 0.000 1.082 270 F CA 0.906 58.981 58.000 0.124 0.000 1.360 270 F CB -0.713 38.412 39.000 0.208 0.000 1.041 270 F HN 0.683 nan 8.300 nan 0.000 0.512 271 A N -0.243 122.733 122.820 0.261 0.000 2.015 271 A HA -0.156 4.170 4.320 0.010 0.000 0.219 271 A C 1.956 179.588 177.584 0.080 0.000 1.163 271 A CA 1.640 53.770 52.037 0.156 0.000 0.646 271 A CB -0.531 18.531 19.000 0.103 0.000 0.806 271 A HN 0.313 nan 8.150 nan 0.000 0.448 272 N N -0.707 118.019 118.700 0.043 0.000 2.353 272 N HA 0.058 4.805 4.740 0.010 0.000 0.185 272 N C 1.308 176.747 175.510 -0.118 0.000 1.098 272 N CA 0.798 53.835 53.050 -0.022 0.000 0.872 272 N CB 0.516 38.994 38.487 -0.014 0.000 0.970 272 N HN 0.294 nan 8.380 nan 0.000 0.467 273 V N -0.353 119.430 119.914 -0.218 0.000 2.492 273 V HA 0.097 4.223 4.120 0.010 0.000 0.241 273 V C 0.269 175.964 176.094 -0.665 0.000 1.041 273 V CA 0.858 62.834 62.300 -0.539 0.000 1.057 273 V CB -0.174 31.113 31.823 -0.892 0.000 0.711 273 V HN 0.010 nan 8.190 nan 0.000 0.468 274 F N 0.857 120.751 119.950 -0.093 0.000 2.753 274 F HA 0.465 4.999 4.527 0.011 0.000 0.314 274 F C 0.451 176.227 175.800 -0.039 0.000 1.215 274 F CA -0.840 57.114 58.000 -0.077 0.000 1.243 274 F CB -0.805 38.150 39.000 -0.075 0.000 1.400 274 F HN -0.031 nan 8.300 nan 0.000 0.548 275 I N 1.381 121.969 120.570 0.029 0.000 2.826 275 I HA 0.055 4.231 4.170 0.010 0.000 0.295 275 I C 1.488 177.634 176.117 0.048 0.000 1.213 275 I CA 1.091 62.408 61.300 0.028 0.000 1.436 275 I CB -0.054 37.941 38.000 -0.010 0.000 1.348 275 I HN 0.744 nan 8.210 nan 0.000 0.570 276 G N 4.062 112.891 108.800 0.048 0.000 2.179 276 G HA2 -0.234 3.732 3.960 0.010 0.000 0.260 276 G HA3 -0.234 3.732 3.960 0.010 0.000 0.260 276 G C 0.363 175.296 174.900 0.055 0.000 0.977 276 G CA 0.018 45.145 45.100 0.045 0.000 0.641 276 G HN 1.017 nan 8.290 nan 0.000 0.533 277 A N -0.089 122.773 122.820 0.070 0.000 2.322 277 A HA 0.618 4.944 4.320 0.010 0.000 0.269 277 A C 0.682 178.289 177.584 0.039 0.000 1.094 277 A CA 0.268 52.337 52.037 0.055 0.000 0.807 277 A CB 0.328 19.357 19.000 0.048 0.000 1.047 277 A HN 0.768 nan 8.150 nan 0.000 0.487 278 N N 1.371 120.094 118.700 0.039 0.000 2.294 278 N HA -0.009 4.738 4.740 0.010 0.000 0.263 278 N C -1.799 173.712 175.510 0.003 0.000 1.281 278 N CA -1.097 51.983 53.050 0.051 0.000 0.846 278 N CB 0.685 39.255 38.487 0.137 0.000 1.061 278 N HN 0.189 nan 8.380 nan 0.000 0.478 279 P HA -0.114 nan 4.420 nan 0.000 0.217 279 P C 1.345 178.641 177.300 -0.008 0.000 1.148 279 P CA 1.087 64.195 63.100 0.013 0.000 0.828 279 P CB 0.260 31.976 31.700 0.025 0.000 0.783 280 L N -1.606 119.623 121.223 0.010 0.000 2.109 280 L HA -0.086 4.260 4.340 0.010 0.000 0.207 280 L C 2.414 179.156 176.870 -0.213 0.000 1.086 280 L CA 1.275 56.143 54.840 0.047 0.000 0.760 280 L CB -1.057 41.111 42.059 0.182 0.000 0.910 280 L HN -0.046 nan 8.230 nan 0.000 0.437 281 A N -0.187 122.320 122.820 -0.522 0.000 1.930 281 A HA -0.121 4.206 4.320 0.010 0.000 0.217 281 A C 2.325 179.614 177.584 -0.492 0.000 1.175 281 A CA 1.489 52.954 52.037 -0.952 0.000 0.627 281 A CB -0.689 17.814 19.000 -0.829 0.000 0.815 281 A HN 0.177 nan 8.150 nan 0.000 0.443 282 V N 0.468 120.231 119.914 -0.252 0.000 2.343 282 V HA -0.265 3.861 4.120 0.010 0.000 0.247 282 V C 2.314 178.345 176.094 -0.104 0.000 1.051 282 V CA 2.475 64.713 62.300 -0.103 0.000 1.036 282 V CB -0.827 31.025 31.823 0.048 0.000 0.654 282 V HN 0.737 nan 8.190 nan 0.000 0.451 283 D N -0.214 120.129 120.400 -0.094 0.000 2.123 283 D HA -0.205 4.441 4.640 0.010 0.000 0.196 283 D C 1.968 178.183 176.300 -0.142 0.000 0.992 283 D CA 1.336 55.303 54.000 -0.054 0.000 0.833 283 D CB -0.115 40.741 40.800 0.092 0.000 0.954 283 D HN 0.282 nan 8.370 nan 0.000 0.455 284 L N 0.112 121.142 121.223 -0.322 0.000 2.056 284 L HA -0.020 4.327 4.340 0.010 0.000 0.207 284 L C 2.091 178.783 176.870 -0.296 0.000 1.078 284 L CA 1.390 55.930 54.840 -0.501 0.000 0.749 284 L CB -0.484 41.108 42.059 -0.779 0.000 0.901 284 L HN 0.200 nan 8.230 nan 0.000 0.433 285 L N -0.680 120.380 121.223 -0.273 0.000 2.079 285 L HA -0.228 4.118 4.340 0.010 0.000 0.210 285 L C 2.492 179.313 176.870 -0.082 0.000 1.081 285 L CA 1.493 56.236 54.840 -0.162 0.000 0.752 285 L CB -0.606 41.339 42.059 -0.191 0.000 0.896 285 L HN 0.366 nan 8.230 nan 0.000 0.433 286 E N 0.025 120.071 120.200 -0.256 0.000 2.153 286 E HA -0.214 4.142 4.350 0.010 0.000 0.194 286 E C 2.037 178.497 176.600 -0.234 0.000 0.988 286 E CA 0.940 57.023 56.400 -0.529 0.000 0.811 286 E CB 0.026 29.369 29.700 -0.596 0.000 0.746 286 E HN 0.477 nan 8.360 nan 0.000 0.466 287 K N -0.132 120.180 120.400 -0.146 0.000 2.305 287 K HA 0.064 4.390 4.320 0.010 0.000 0.199 287 K C 1.990 178.580 176.600 -0.016 0.000 1.047 287 K CA 0.647 56.897 56.287 -0.062 0.000 0.976 287 K CB 0.157 32.633 32.500 -0.039 0.000 0.765 287 K HN 0.127 nan 8.250 nan 0.000 0.474 288 M N 0.320 119.895 119.600 -0.041 0.000 2.325 288 M HA 0.028 4.514 4.480 0.010 0.000 0.265 288 M C 0.958 177.267 176.300 0.015 0.000 1.094 288 M CA 0.919 56.216 55.300 -0.006 0.000 1.161 288 M CB 0.147 32.711 32.600 -0.060 0.000 1.358 288 M HN -0.022 nan 8.290 nan 0.000 0.446 289 L N 1.781 122.980 121.223 -0.040 0.000 2.873 289 L HA 0.184 4.530 4.340 0.010 0.000 0.236 289 L C -0.584 176.444 176.870 0.262 0.000 1.375 289 L CA -0.569 54.218 54.840 -0.089 0.000 1.239 289 L CB -0.636 41.389 42.059 -0.057 0.000 1.603 289 L HN -0.033 nan 8.230 nan 0.000 0.430 290 V N 0.730 120.848 119.914 0.339 0.000 2.439 290 V HA 0.051 4.178 4.120 0.010 0.000 0.282 290 V C 1.074 177.434 176.094 0.444 0.000 1.039 290 V CA -0.446 62.046 62.300 0.319 0.000 0.913 290 V CB 2.286 34.221 31.823 0.188 0.000 0.983 290 V HN 0.351 nan 8.190 nan 0.000 0.460 291 L N 3.072 124.509 121.223 0.356 0.000 1.989 291 L HA -0.026 4.320 4.340 0.010 0.000 0.211 291 L C 1.338 178.315 176.870 0.178 0.000 1.071 291 L CA 1.756 56.742 54.840 0.244 0.000 0.749 291 L CB -0.350 41.832 42.059 0.206 0.000 0.890 291 L HN 0.784 nan 8.230 nan 0.000 0.431 292 D N -1.068 119.429 120.400 0.162 0.000 2.346 292 D HA -0.014 4.633 4.640 0.010 0.000 0.260 292 D C 1.436 177.820 176.300 0.139 0.000 1.252 292 D CA 0.754 54.832 54.000 0.131 0.000 0.895 292 D CB 1.181 42.039 40.800 0.095 0.000 1.097 292 D HN 0.400 nan 8.370 nan 0.000 0.489 293 S N 2.966 118.746 115.700 0.134 0.000 2.400 293 S HA -0.214 4.262 4.470 0.010 0.000 0.232 293 S C 1.222 175.892 174.600 0.117 0.000 1.025 293 S CA 0.823 59.104 58.200 0.136 0.000 0.993 293 S CB 0.022 63.294 63.200 0.120 0.000 0.808 293 S HN 0.456 nan 8.310 nan 0.000 0.478 294 D N 1.993 122.451 120.400 0.097 0.000 2.221 294 D HA -0.036 4.610 4.640 0.010 0.000 0.204 294 D C 1.623 177.970 176.300 0.078 0.000 0.982 294 D CA 1.089 55.136 54.000 0.078 0.000 0.857 294 D CB -0.164 40.674 40.800 0.063 0.000 0.934 294 D HN 0.615 nan 8.370 nan 0.000 0.475 295 K N 0.030 120.482 120.400 0.088 0.000 2.374 295 K HA 0.141 4.468 4.320 0.010 0.000 0.196 295 K C 0.630 177.284 176.600 0.091 0.000 1.023 295 K CA -0.207 56.129 56.287 0.081 0.000 1.103 295 K CB 0.744 33.288 32.500 0.074 0.000 0.848 295 K HN -0.011 nan 8.250 nan 0.000 0.528 296 R N 1.318 121.887 120.500 0.115 0.000 2.694 296 R HA 0.158 4.504 4.340 0.010 0.000 0.268 296 R C 0.371 176.731 176.300 0.099 0.000 1.061 296 R CA -0.210 55.964 56.100 0.123 0.000 1.133 296 R CB 0.559 30.960 30.300 0.169 0.000 1.020 296 R HN 0.101 nan 8.270 nan 0.000 0.475 297 I N 1.329 121.950 120.570 0.085 0.000 2.836 297 I HA -0.026 4.151 4.170 0.010 0.000 0.285 297 I C 0.647 176.821 176.117 0.095 0.000 1.174 297 I CA 0.302 61.651 61.300 0.081 0.000 1.405 297 I CB 0.899 38.939 38.000 0.066 0.000 1.385 297 I HN 0.729 nan 8.210 nan 0.000 0.594 298 T N 3.456 118.068 114.554 0.096 0.000 2.881 298 T HA 0.501 4.857 4.350 0.010 0.000 0.278 298 T C 0.988 175.745 174.700 0.095 0.000 0.982 298 T CA -0.184 61.982 62.100 0.111 0.000 0.989 298 T CB 1.628 70.559 68.868 0.105 0.000 1.058 298 T HN 0.711 nan 8.240 nan 0.000 0.529 299 A N 1.191 124.067 122.820 0.095 0.000 1.883 299 A HA 0.138 4.464 4.320 0.010 0.000 0.217 299 A C 2.658 180.253 177.584 0.018 0.000 1.186 299 A CA 2.083 54.129 52.037 0.015 0.000 0.624 299 A CB -1.634 17.326 19.000 -0.067 0.000 0.822 299 A HN 1.295 nan 8.150 nan 0.000 0.444 300 A N -0.799 122.050 122.820 0.048 0.000 1.883 300 A HA -0.257 4.069 4.320 0.010 0.000 0.217 300 A C 2.139 179.766 177.584 0.072 0.000 1.186 300 A CA 1.919 53.993 52.037 0.062 0.000 0.624 300 A CB -0.674 18.372 19.000 0.075 0.000 0.822 300 A HN 0.657 nan 8.150 nan 0.000 0.444 301 Q N -0.709 119.139 119.800 0.080 0.000 2.084 301 Q HA -0.056 4.290 4.340 0.010 0.000 0.202 301 Q C 2.413 178.482 176.000 0.114 0.000 0.978 301 Q CA 1.493 57.351 55.803 0.091 0.000 0.844 301 Q CB -0.429 28.364 28.738 0.092 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.426 302 A N 0.818 123.708 122.820 0.118 0.000 1.940 302 A HA -0.179 4.147 4.320 0.010 0.000 0.219 302 A C 2.049 179.791 177.584 0.263 0.000 1.176 302 A CA 1.145 53.295 52.037 0.190 0.000 0.631 302 A CB -0.739 18.349 19.000 0.147 0.000 0.814 302 A HN 0.325 nan 8.150 nan 0.000 0.446 303 L N -1.076 120.197 121.223 0.083 0.000 2.127 303 L HA -0.206 4.140 4.340 0.010 0.000 0.211 303 L C 2.730 179.494 176.870 -0.177 0.000 1.089 303 L CA 1.073 55.920 54.840 0.011 0.000 0.757 303 L CB -0.347 41.729 42.059 0.028 0.000 0.899 303 L HN 0.450 nan 8.230 nan 0.000 0.434 304 A N -2.368 120.329 122.820 -0.205 0.000 2.251 304 A HA -0.048 4.279 4.320 0.010 0.000 0.209 304 A C 0.924 178.507 177.584 -0.001 0.000 1.187 304 A CA -0.141 51.688 52.037 -0.348 0.000 0.823 304 A CB -0.635 18.302 19.000 -0.105 0.000 0.846 304 A HN 0.325 nan 8.150 nan 0.000 0.486 305 H N -0.009 119.114 119.070 0.089 0.000 2.815 305 H HA 0.296 4.858 4.556 0.010 0.000 0.350 305 H C 1.437 176.827 175.328 0.104 0.000 1.080 305 H CA 0.443 56.558 56.048 0.111 0.000 1.433 305 H CB 1.194 31.046 29.762 0.150 0.000 1.432 305 H HN 0.166 nan 8.280 nan 0.000 0.592 306 A N 5.139 127.849 122.820 -0.183 0.000 2.032 306 A HA -0.270 4.057 4.320 0.010 0.000 0.221 306 A C 1.993 179.628 177.584 0.085 0.000 1.165 306 A CA 1.406 53.412 52.037 -0.051 0.000 0.645 306 A CB -0.948 17.966 19.000 -0.143 0.000 0.807 306 A HN 0.864 nan 8.150 nan 0.000 0.453 307 Y N -0.376 119.953 120.300 0.049 0.000 2.241 307 Y HA -0.212 4.344 4.550 0.010 0.000 0.286 307 Y C 1.005 176.736 175.900 -0.281 0.000 1.166 307 Y CA 1.433 59.428 58.100 -0.175 0.000 1.203 307 Y CB -0.389 37.821 38.460 -0.418 0.000 0.977 307 Y HN 0.314 nan 8.280 nan 0.000 0.529 308 F N -0.849 119.218 119.950 0.194 0.000 2.645 308 F HA 0.374 4.908 4.527 0.011 0.000 0.300 308 F C 2.006 177.869 175.800 0.104 0.000 1.115 308 F CA 0.061 58.136 58.000 0.127 0.000 1.355 308 F CB -0.996 38.156 39.000 0.254 0.000 1.026 308 F HN 0.071 nan 8.300 nan 0.000 0.536 309 A N 0.130 123.048 122.820 0.163 0.000 1.903 309 A HA -0.259 4.067 4.320 0.010 0.000 0.219 309 A C 2.283 179.881 177.584 0.024 0.000 1.191 309 A CA 1.725 53.826 52.037 0.107 0.000 0.638 309 A CB -0.445 18.579 19.000 0.040 0.000 0.823 309 A HN 0.307 nan 8.150 nan 0.000 0.451 310 Q N -2.015 117.738 119.800 -0.078 0.000 2.291 310 Q HA -0.148 4.198 4.340 0.010 0.000 0.206 310 Q C 1.283 176.967 176.000 -0.527 0.000 0.976 310 Q CA 1.496 57.102 55.803 -0.329 0.000 0.875 310 Q CB -0.257 28.173 28.738 -0.513 0.000 0.927 310 Q HN 0.937 nan 8.270 nan 0.000 0.450 311 Y N -1.995 118.205 120.300 -0.167 0.000 2.526 311 Y HA 0.101 4.657 4.550 0.009 0.000 0.265 311 Y C 0.839 176.459 175.900 -0.467 0.000 1.092 311 Y CA -0.605 57.227 58.100 -0.446 0.000 1.277 311 Y CB -0.077 37.872 38.460 -0.852 0.000 1.228 311 Y HN 0.103 nan 8.280 nan 0.000 0.507 312 H N 2.001 120.994 119.070 -0.127 0.000 3.094 312 H HA 0.157 4.720 4.556 0.011 0.000 0.320 312 H C -0.885 174.495 175.328 0.086 0.000 1.000 312 H CA 0.323 56.429 56.048 0.096 0.000 1.413 312 H CB 0.258 30.144 29.762 0.206 0.000 1.405 312 H HN 0.094 nan 8.280 nan 0.000 0.586 313 D N 6.736 127.002 120.400 -0.225 0.000 2.375 313 D HA 0.136 4.782 4.640 0.010 0.000 0.241 313 D C -2.175 173.968 176.300 -0.262 0.000 1.361 313 D CA -1.839 52.007 54.000 -0.257 0.000 0.995 313 D CB 1.438 42.208 40.800 -0.050 0.000 1.312 313 D HN 0.363 nan 8.370 nan 0.000 0.576 314 P HA -0.074 nan 4.420 nan 0.000 0.223 314 P C 0.310 177.600 177.300 -0.015 0.000 1.144 314 P CA 0.757 63.782 63.100 -0.124 0.000 0.783 314 P CB 0.600 32.258 31.700 -0.069 0.000 0.771 315 D N -0.679 119.703 120.400 -0.030 0.000 2.339 315 D HA -0.005 4.641 4.640 0.010 0.000 0.217 315 D C 0.283 176.594 176.300 0.018 0.000 1.050 315 D CA 0.615 54.617 54.000 0.003 0.000 0.856 315 D CB 0.106 40.903 40.800 -0.005 0.000 0.922 315 D HN 0.173 nan 8.370 nan 0.000 0.518 316 D N 0.668 121.086 120.400 0.030 0.000 2.945 316 D HA 0.094 4.740 4.640 0.010 0.000 0.366 316 D C -0.701 175.651 176.300 0.088 0.000 1.352 316 D CA -0.116 53.911 54.000 0.046 0.000 0.810 316 D CB 0.010 40.837 40.800 0.045 0.000 1.170 316 D HN -0.122 nan 8.370 nan 0.000 0.461 317 E N 1.510 121.772 120.200 0.103 0.000 3.626 317 E HA 0.191 4.548 4.350 0.010 0.000 0.245 317 E C -2.426 174.271 176.600 0.162 0.000 1.236 317 E CA -1.423 55.065 56.400 0.146 0.000 1.072 317 E CB 1.388 31.188 29.700 0.167 0.000 1.309 317 E HN 0.258 nan 8.360 nan 0.000 0.400 318 P HA -0.008 nan 4.420 nan 0.000 0.270 318 P C 0.111 177.612 177.300 0.335 0.000 1.223 318 P CA -0.128 63.100 63.100 0.212 0.000 0.785 318 P CB 1.021 32.818 31.700 0.161 0.000 0.923 319 V N -1.740 118.320 119.914 0.244 0.000 3.093 319 V HA 0.871 4.997 4.120 0.010 0.000 0.320 319 V C 0.044 176.176 176.094 0.063 0.000 1.093 319 V CA -1.211 61.171 62.300 0.136 0.000 1.016 319 V CB 0.937 32.789 31.823 0.049 0.000 1.096 319 V HN 0.769 nan 8.190 nan 0.000 0.452 320 A N 0.751 123.359 122.820 -0.354 0.000 2.269 320 A HA 0.652 4.979 4.320 0.010 0.000 0.319 320 A C -0.183 177.344 177.584 -0.094 0.000 1.110 320 A CA -0.615 51.140 52.037 -0.469 0.000 0.847 320 A CB 0.281 18.646 19.000 -1.058 0.000 1.161 320 A HN 0.945 nan 8.150 nan 0.000 0.497 321 D N 0.540 120.942 120.400 0.003 0.000 2.358 321 D HA 0.388 5.034 4.640 0.010 0.000 0.244 321 D C -2.368 174.059 176.300 0.211 0.000 1.163 321 D CA -0.857 53.192 54.000 0.082 0.000 0.945 321 D CB 0.005 40.838 40.800 0.055 0.000 1.152 321 D HN 0.187 nan 8.370 nan 0.000 0.451 322 P HA 0.027 nan 4.420 nan 0.000 0.268 322 P C -0.874 176.563 177.300 0.228 0.000 1.205 322 P CA 0.072 63.259 63.100 0.145 0.000 0.771 322 P CB 0.166 31.918 31.700 0.087 0.000 0.858 323 Y N 2.597 122.836 120.300 -0.102 0.000 2.356 323 Y HA 0.261 4.816 4.550 0.009 0.000 0.334 323 Y C -0.174 175.679 175.900 -0.078 0.000 0.958 323 Y CA -1.002 56.928 58.100 -0.284 0.000 1.196 323 Y CB 0.570 38.650 38.460 -0.634 0.000 1.137 323 Y HN 0.265 nan 8.280 nan 0.000 0.485 324 D N 5.969 126.116 120.400 -0.422 0.000 2.344 324 D HA 0.018 4.664 4.640 0.010 0.000 0.253 324 D C -0.047 175.969 176.300 -0.473 0.000 1.255 324 D CA 0.185 53.998 54.000 -0.312 0.000 0.894 324 D CB 0.783 41.520 40.800 -0.105 0.000 1.067 324 D HN 0.857 nan 8.370 nan 0.000 0.492 325 Q N 1.519 121.103 119.800 -0.359 0.000 2.186 325 Q HA 0.086 4.432 4.340 0.010 0.000 0.241 325 Q C 1.045 176.887 176.000 -0.263 0.000 0.849 325 Q CA -0.368 55.246 55.803 -0.315 0.000 1.053 325 Q CB 0.172 28.763 28.738 -0.244 0.000 1.146 325 Q HN 0.307 nan 8.270 nan 0.000 0.475 326 S N 0.940 116.601 115.700 -0.066 0.000 2.419 326 S HA -0.228 4.248 4.470 0.010 0.000 0.235 326 S C 1.681 176.302 174.600 0.035 0.000 1.019 326 S CA 1.055 59.242 58.200 -0.022 0.000 0.982 326 S CB -0.941 62.277 63.200 0.031 0.000 0.789 326 S HN 0.655 nan 8.310 nan 0.000 0.490 327 F N 2.172 122.203 119.950 0.135 0.000 2.269 327 F HA 0.123 4.656 4.527 0.009 0.000 0.301 327 F C 2.045 178.033 175.800 0.313 0.000 1.082 327 F CA 0.966 59.141 58.000 0.291 0.000 1.360 327 F CB -0.701 38.615 39.000 0.527 0.000 1.041 327 F HN 0.050 nan 8.300 nan 0.000 0.512 328 E N 1.133 120.892 120.200 -0.735 0.000 2.160 328 E HA -0.183 4.173 4.350 0.010 0.000 0.195 328 E C 2.254 178.796 176.600 -0.096 0.000 0.991 328 E CA 1.601 57.709 56.400 -0.487 0.000 0.810 328 E CB -0.515 28.862 29.700 -0.537 0.000 0.742 328 E HN 0.636 nan 8.360 nan 0.000 0.466 329 S N -0.142 115.527 115.700 -0.051 0.000 2.631 329 S HA 0.116 4.593 4.470 0.010 0.000 0.217 329 S C 0.882 175.529 174.600 0.080 0.000 0.958 329 S CA -0.284 57.921 58.200 0.007 0.000 0.920 329 S CB 0.203 63.390 63.200 -0.022 0.000 0.776 329 S HN -0.037 nan 8.310 nan 0.000 0.517 330 R N 1.504 122.109 120.500 0.175 0.000 2.368 330 R HA 0.362 4.708 4.340 0.010 0.000 0.302 330 R C -1.286 175.188 176.300 0.290 0.000 1.002 330 R CA -0.357 55.857 56.100 0.189 0.000 0.929 330 R CB 0.583 30.996 30.300 0.188 0.000 1.073 330 R HN 0.242 nan 8.270 nan 0.000 0.464 331 D N 4.956 125.448 120.400 0.153 0.000 2.392 331 D HA 0.283 4.930 4.640 0.010 0.000 0.228 331 D C -0.386 175.924 176.300 0.018 0.000 1.074 331 D CA -0.127 53.980 54.000 0.179 0.000 0.838 331 D CB 1.336 42.201 40.800 0.109 0.000 1.067 331 D HN 0.275 nan 8.370 nan 0.000 0.511 332 L N 1.117 122.311 121.223 -0.049 0.000 2.257 332 L HA 0.538 4.884 4.340 0.010 0.000 0.257 332 L C 0.214 176.971 176.870 -0.188 0.000 1.033 332 L CA -1.096 53.496 54.840 -0.412 0.000 0.835 332 L CB 1.540 42.874 42.059 -1.207 0.000 1.398 332 L HN 0.043 nan 8.230 nan 0.000 0.429 333 L N 0.636 121.737 121.223 -0.203 0.000 2.439 333 L HA 0.291 4.638 4.340 0.010 0.000 0.259 333 L C 1.336 178.229 176.870 0.038 0.000 1.129 333 L CA -0.416 54.401 54.840 -0.038 0.000 0.803 333 L CB 0.912 42.935 42.059 -0.059 0.000 1.161 333 L HN 0.571 nan 8.230 nan 0.000 0.462 334 I N 0.415 121.060 120.570 0.125 0.000 2.151 334 I HA -0.320 3.856 4.170 0.010 0.000 0.243 334 I C 1.652 177.821 176.117 0.087 0.000 1.080 334 I CA 1.858 63.269 61.300 0.185 0.000 1.339 334 I CB -0.254 37.822 38.000 0.127 0.000 1.039 334 I HN 0.770 nan 8.210 nan 0.000 0.409 335 D N 0.440 120.835 120.400 -0.009 0.000 2.178 335 D HA -0.173 4.473 4.640 0.010 0.000 0.201 335 D C 2.048 178.286 176.300 -0.103 0.000 0.980 335 D CA 1.023 54.979 54.000 -0.073 0.000 0.842 335 D CB -0.103 40.653 40.800 -0.074 0.000 0.948 335 D HN 0.443 nan 8.370 nan 0.000 0.472 336 E N -0.371 119.742 120.200 -0.146 0.000 2.072 336 E HA -0.122 4.235 4.350 0.010 0.000 0.190 336 E C 1.780 178.228 176.600 -0.252 0.000 0.982 336 E CA 0.647 56.895 56.400 -0.253 0.000 0.803 336 E CB -0.177 29.290 29.700 -0.388 0.000 0.755 336 E HN 0.472 nan 8.360 nan 0.000 0.453 337 W N 1.725 122.966 121.300 -0.098 0.000 2.388 337 W HA -0.105 4.561 4.660 0.009 0.000 0.294 337 W C 2.494 178.967 176.519 -0.077 0.000 1.212 337 W CA 0.588 57.870 57.345 -0.104 0.000 1.271 337 W CB 0.114 29.593 29.460 0.030 0.000 1.126 337 W HN -0.006 nan 8.180 nan 0.000 0.535 338 K N 0.135 120.566 120.400 0.051 0.000 2.057 338 K HA -0.193 4.133 4.320 0.010 0.000 0.206 338 K C 2.277 178.836 176.600 -0.068 0.000 1.050 338 K CA 1.692 57.773 56.287 -0.343 0.000 0.935 338 K CB -0.447 31.622 32.500 -0.720 0.000 0.715 338 K HN -0.032 nan 8.250 nan 0.000 0.439 339 S N 0.522 116.192 115.700 -0.050 0.000 2.383 339 S HA -0.033 4.443 4.470 0.010 0.000 0.227 339 S C 1.894 176.530 174.600 0.059 0.000 1.026 339 S CA 0.738 58.942 58.200 0.006 0.000 0.981 339 S CB -0.174 62.996 63.200 -0.050 0.000 0.818 339 S HN 0.356 nan 8.310 nan 0.000 0.472 340 L N 0.711 121.928 121.223 -0.009 0.000 2.093 340 L HA -0.075 4.272 4.340 0.010 0.000 0.208 340 L C 2.710 179.711 176.870 0.217 0.000 1.085 340 L CA 1.487 56.306 54.840 -0.035 0.000 0.755 340 L CB -0.947 40.847 42.059 -0.442 0.000 0.904 340 L HN 0.345 nan 8.230 nan 0.000 0.435 341 T N -1.418 113.344 114.554 0.348 0.000 2.777 341 T HA -0.234 4.122 4.350 0.010 0.000 0.266 341 T C 1.699 176.619 174.700 0.366 0.000 1.040 341 T CA 1.219 63.643 62.100 0.540 0.000 1.141 341 T CB -0.357 68.958 68.868 0.745 0.000 0.868 341 T HN 0.244 nan 8.240 nan 0.000 0.444 342 Y N 2.523 122.866 120.300 0.072 0.000 2.128 342 Y HA -0.196 4.361 4.550 0.011 0.000 0.284 342 Y C 2.087 177.885 175.900 -0.169 0.000 1.154 342 Y CA 1.381 59.251 58.100 -0.384 0.000 1.149 342 Y CB -0.546 37.625 38.460 -0.481 0.000 0.976 342 Y HN 0.162 nan 8.280 nan 0.000 0.505 343 D N -0.085 120.294 120.400 -0.035 0.000 2.123 343 D HA -0.173 4.473 4.640 0.010 0.000 0.196 343 D C 2.043 178.316 176.300 -0.044 0.000 0.992 343 D CA 1.513 55.469 54.000 -0.073 0.000 0.833 343 D CB -0.179 40.636 40.800 0.026 0.000 0.954 343 D HN 0.434 nan 8.370 nan 0.000 0.455 344 E N 0.475 120.714 120.200 0.065 0.000 2.077 344 E HA -0.091 4.266 4.350 0.010 0.000 0.193 344 E C 2.479 179.121 176.600 0.071 0.000 0.989 344 E CA 0.248 56.712 56.400 0.107 0.000 0.800 344 E CB -0.332 29.471 29.700 0.172 0.000 0.746 344 E HN 0.158 nan 8.360 nan 0.000 0.452 345 V N 2.566 122.480 119.914 0.000 0.000 2.237 345 V HA -0.251 3.876 4.120 0.010 0.000 0.245 345 V C 2.556 178.618 176.094 -0.054 0.000 1.046 345 V CA 1.990 64.275 62.300 -0.024 0.000 1.007 345 V CB -0.724 31.052 31.823 -0.079 0.000 0.638 345 V HN 0.350 nan 8.190 nan 0.000 0.445 346 I N 0.263 120.676 120.570 -0.261 0.000 2.614 346 I HA -0.095 4.081 4.170 0.010 0.000 0.258 346 I C 2.101 178.186 176.117 -0.053 0.000 1.189 346 I CA 1.766 62.941 61.300 -0.209 0.000 1.462 346 I CB -0.581 37.160 38.000 -0.432 0.000 1.092 346 I HN 0.407 nan 8.210 nan 0.000 0.442 347 S N 0.204 115.897 115.700 -0.012 0.000 2.575 347 S HA 0.117 4.593 4.470 0.010 0.000 0.215 347 S C 0.549 175.194 174.600 0.076 0.000 0.966 347 S CA -0.617 57.597 58.200 0.023 0.000 0.911 347 S CB -0.851 62.361 63.200 0.019 0.000 0.780 347 S HN 0.427 nan 8.310 nan 0.000 0.514 348 F N 3.019 122.967 119.950 -0.004 0.000 2.578 348 F HA 0.370 4.904 4.527 0.012 0.000 0.381 348 F C -0.263 175.553 175.800 0.026 0.000 1.069 348 F CA -0.391 57.623 58.000 0.024 0.000 1.231 348 F CB 0.554 39.580 39.000 0.044 0.000 1.086 348 F HN -0.067 nan 8.300 nan 0.000 0.564 349 V N 8.619 128.053 119.914 -0.800 0.000 2.384 349 V HA 0.321 4.447 4.120 0.010 0.000 0.287 349 V C -1.982 173.508 176.094 -1.005 0.000 1.020 349 V CA -1.860 60.070 62.300 -0.616 0.000 0.850 349 V CB 1.339 32.964 31.823 -0.330 0.000 0.987 349 V HN 0.675 nan 8.190 nan 0.000 0.436 350 P HA 0.196 nan 4.420 nan 0.000 0.269 350 P C -2.456 174.741 177.300 -0.170 0.000 1.215 350 P CA -0.788 62.168 63.100 -0.239 0.000 0.780 350 P CB -0.100 31.606 31.700 0.010 0.000 0.898 351 P HA 0.252 nan 4.420 nan 0.000 0.274 351 P C -2.444 174.850 177.300 -0.011 0.000 1.231 351 P CA -1.214 61.874 63.100 -0.020 0.000 0.790 351 P CB -0.479 31.250 31.700 0.049 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 352 P CB 0.000 31.692 31.700 -0.013 0.000 0.726