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 3ov2_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLHALRREQR AQGPATIMAI GTATPPNLYE QSTFPDFYFR VTNSDDKQEL DATA SEQUENCE KKKFRRMCEK TMVKKRYLHL TEEILKERPK LCSYKEASFD DRQDIVVEEI DATA SEQUENCE PRLAKEAAEK AIKEWGRPKS EITHLVFCSI SGIDMPGADY RLATLLGLPL DATA SEQUENCE TVNRLMIYSQ ACHMGAAMLR IAKDLAENNR GARVLVVACE ITVLSFRGPN DATA SEQUENCE EGDFEALAGQ AGFGDGAGAV VVGADPLEGI EKPIYEIAAA MQETVAESQG DATA SEQUENCE AVGGHLRAFG WTFYFLNQLP AIIADNLGRS LERALAPLGV REWNDVFWVA DATA SEQUENCE HPGNWAIIDA IEAKLQLSPD KLSTARHVFT EYGNMQSATV YFVMDELRKR DATA SEQUENCE SAVEGRSTTG DGLQWGVLLG FGPGLSIETV VLRSMPLHH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.549 175.510 0.064 0.000 1.280 3 N CA 0.000 53.082 53.050 0.054 0.000 0.885 3 N CB 0.000 38.518 38.487 0.052 0.000 1.341 4 L N 1.272 122.548 121.223 0.088 0.000 2.083 4 L HA 0.079 4.420 4.340 0.001 0.000 0.209 4 L C 1.362 178.245 176.870 0.021 0.000 1.083 4 L CA 1.251 56.126 54.840 0.057 0.000 0.752 4 L CB -0.478 41.619 42.059 0.064 0.000 0.899 4 L HN 0.564 nan 8.230 nan 0.000 0.433 5 H N 0.428 119.504 119.070 0.009 0.000 2.399 5 H HA 0.261 4.818 4.556 0.001 0.000 0.300 5 H C 2.459 177.793 175.328 0.010 0.000 1.048 5 H CA 1.110 57.164 56.048 0.009 0.000 1.370 5 H CB -0.079 29.688 29.762 0.008 0.000 1.428 5 H HN 0.437 nan 8.280 nan 0.000 0.534 6 A N 0.982 123.881 122.820 0.132 0.000 1.858 6 A HA -0.155 4.166 4.320 0.001 0.000 0.216 6 A C 2.311 179.922 177.584 0.045 0.000 1.190 6 A CA 1.637 53.717 52.037 0.072 0.000 0.617 6 A CB -1.020 18.013 19.000 0.055 0.000 0.827 6 A HN 0.438 nan 8.150 nan 0.000 0.443 7 L N -0.835 120.410 121.223 0.037 0.000 2.043 7 L HA -0.248 4.093 4.340 0.001 0.000 0.212 7 L C 2.554 179.431 176.870 0.011 0.000 1.075 7 L CA 2.544 57.396 54.840 0.020 0.000 0.752 7 L CB -0.282 41.786 42.059 0.015 0.000 0.891 7 L HN 0.377 nan 8.230 nan 0.000 0.432 8 R N 0.075 120.573 120.500 -0.003 0.000 2.083 8 R HA -0.140 4.201 4.340 0.001 0.000 0.237 8 R C 2.410 178.711 176.300 0.002 0.000 1.137 8 R CA 1.788 57.877 56.100 -0.019 0.000 0.951 8 R CB -0.317 29.939 30.300 -0.073 0.000 0.851 8 R HN 0.367 nan 8.270 nan 0.000 0.434 9 R N -0.069 120.443 120.500 0.019 0.000 2.152 9 R HA -0.118 4.223 4.340 0.001 0.000 0.232 9 R C 1.982 178.296 176.300 0.022 0.000 1.117 9 R CA 1.728 57.844 56.100 0.026 0.000 0.981 9 R CB -0.140 30.183 30.300 0.040 0.000 0.870 9 R HN 0.441 nan 8.270 nan 0.000 0.451 10 E N -0.001 120.211 120.200 0.021 0.000 2.190 10 E HA -0.069 4.281 4.350 0.001 0.000 0.191 10 E C 1.923 178.534 176.600 0.019 0.000 0.978 10 E CA 0.419 56.831 56.400 0.020 0.000 0.839 10 E CB 0.260 29.972 29.700 0.020 0.000 0.787 10 E HN 0.214 nan 8.360 nan 0.000 0.473 11 Q N 0.810 120.620 119.800 0.017 0.000 2.389 11 Q HA 0.001 4.342 4.340 0.001 0.000 0.204 11 Q C 0.771 176.783 176.000 0.020 0.000 0.944 11 Q CA 0.474 56.288 55.803 0.019 0.000 0.908 11 Q CB 0.028 28.776 28.738 0.017 0.000 1.002 11 Q HN 0.294 nan 8.270 nan 0.000 0.493 12 R N -0.268 120.242 120.500 0.016 0.000 2.532 12 R HA 0.673 5.014 4.340 0.001 0.000 0.272 12 R C -0.285 176.025 176.300 0.017 0.000 1.032 12 R CA -0.268 55.841 56.100 0.014 0.000 1.089 12 R CB 0.800 31.105 30.300 0.008 0.000 1.098 12 R HN -0.155 nan 8.270 nan 0.000 0.526 13 A N 1.298 124.127 122.820 0.015 0.000 2.313 13 A HA 0.101 4.422 4.320 0.001 0.000 0.261 13 A C 0.672 178.266 177.584 0.018 0.000 1.090 13 A CA -0.403 51.645 52.037 0.018 0.000 0.807 13 A CB 0.679 19.688 19.000 0.015 0.000 1.055 13 A HN 0.960 nan 8.150 nan 0.000 0.492 14 Q N 0.042 119.854 119.800 0.021 0.000 2.226 14 Q HA 0.157 4.498 4.340 0.001 0.000 0.199 14 Q C 1.057 177.071 176.000 0.023 0.000 0.945 14 Q CA 0.813 56.629 55.803 0.021 0.000 0.861 14 Q CB 0.197 28.948 28.738 0.022 0.000 0.953 14 Q HN 0.884 nan 8.270 nan 0.000 0.490 15 G N 0.882 109.697 108.800 0.025 0.000 2.932 15 G HA2 0.458 4.418 3.960 0.001 0.000 0.283 15 G HA3 0.458 4.418 3.960 0.001 0.000 0.283 15 G C -2.679 172.239 174.900 0.030 0.000 1.336 15 G CA -1.180 43.937 45.100 0.029 0.000 1.056 15 G HN -0.102 nan 8.290 nan 0.000 0.522 16 P HA 0.361 nan 4.420 nan 0.000 0.274 16 P C 0.044 177.365 177.300 0.035 0.000 1.231 16 P CA -0.048 63.077 63.100 0.041 0.000 0.790 16 P CB 0.987 32.723 31.700 0.060 0.000 0.951 17 A N 2.484 125.321 122.820 0.027 0.000 2.561 17 A HA 0.305 4.626 4.320 0.001 0.000 0.234 17 A C 0.399 178.007 177.584 0.039 0.000 1.055 17 A CA 0.779 52.828 52.037 0.020 0.000 0.756 17 A CB -0.669 18.335 19.000 0.006 0.000 0.986 17 A HN 0.542 nan 8.150 nan 0.000 0.505 18 T N 2.022 116.597 114.554 0.035 0.000 2.886 18 T HA 0.494 4.845 4.350 0.001 0.000 0.292 18 T C -0.343 174.387 174.700 0.050 0.000 1.012 18 T CA -0.187 61.946 62.100 0.054 0.000 0.982 18 T CB 0.687 69.584 68.868 0.048 0.000 1.018 18 T HN 0.453 nan 8.240 nan 0.000 0.451 19 I N 4.290 124.914 120.570 0.090 0.000 2.301 19 I HA 0.248 4.418 4.170 0.001 0.000 0.292 19 I C 1.146 177.304 176.117 0.069 0.000 1.046 19 I CA -0.036 61.320 61.300 0.093 0.000 1.282 19 I CB 0.938 39.048 38.000 0.184 0.000 1.409 19 I HN 0.630 nan 8.210 nan 0.000 0.484 20 M N 5.221 124.838 119.600 0.028 0.000 2.414 20 M HA 0.381 4.862 4.480 0.001 0.000 0.251 20 M C 0.355 176.698 176.300 0.071 0.000 1.116 20 M CA 0.235 55.570 55.300 0.058 0.000 1.056 20 M CB 0.544 33.199 32.600 0.091 0.000 1.388 20 M HN 0.704 nan 8.290 nan 0.000 0.487 21 A N 0.810 123.649 122.820 0.031 0.000 2.583 21 A HA 0.749 5.070 4.320 0.001 0.000 0.292 21 A C -1.677 175.913 177.584 0.009 0.000 1.045 21 A CA -0.709 51.348 52.037 0.035 0.000 0.672 21 A CB 1.232 20.277 19.000 0.076 0.000 1.283 21 A HN 0.198 nan 8.150 nan 0.000 0.419 22 I N 0.619 121.192 120.570 0.004 0.000 2.607 22 I HA 0.644 4.815 4.170 0.001 0.000 0.290 22 I C 0.287 176.365 176.117 -0.064 0.000 1.129 22 I CA -0.547 60.745 61.300 -0.013 0.000 1.042 22 I CB 2.591 40.611 38.000 0.034 0.000 1.242 22 I HN 0.926 nan 8.210 nan 0.000 0.421 23 G N 2.710 111.439 108.800 -0.118 0.000 2.571 23 G HA2 0.803 4.764 3.960 0.001 0.000 0.304 23 G HA3 0.803 4.764 3.960 0.001 0.000 0.304 23 G C -0.978 173.766 174.900 -0.259 0.000 1.314 23 G CA -0.565 44.441 45.100 -0.157 0.000 0.975 23 G HN 0.589 nan 8.290 nan 0.000 0.485 24 T N -2.048 112.309 114.554 -0.328 0.000 2.903 24 T HA 0.878 5.229 4.350 0.001 0.000 0.299 24 T C -0.454 174.078 174.700 -0.279 0.000 1.093 24 T CA -0.434 61.340 62.100 -0.544 0.000 1.002 24 T CB 2.099 70.190 68.868 -1.295 0.000 1.127 24 T HN 1.885 nan 8.240 nan 0.000 0.488 25 A N 1.426 124.178 122.820 -0.112 0.000 2.594 25 A HA 0.953 5.273 4.320 0.001 0.000 0.295 25 A C -0.228 177.477 177.584 0.200 0.000 1.071 25 A CA -0.756 51.304 52.037 0.039 0.000 0.685 25 A CB 1.532 20.538 19.000 0.009 0.000 1.285 25 A HN 1.602 nan 8.150 nan 0.000 0.405 26 T N -0.563 114.074 114.554 0.139 0.000 2.896 26 T HA 0.823 5.174 4.350 0.001 0.000 0.297 26 T C -3.065 171.713 174.700 0.130 0.000 1.108 26 T CA -1.841 60.347 62.100 0.147 0.000 1.004 26 T CB 1.309 70.186 68.868 0.015 0.000 1.159 26 T HN 0.379 nan 8.240 nan 0.000 0.499 27 P HA 0.211 nan 4.420 nan 0.000 0.270 27 P C -1.855 175.571 177.300 0.210 0.000 1.227 27 P CA -1.261 61.969 63.100 0.216 0.000 0.788 27 P CB -0.029 31.837 31.700 0.277 0.000 0.926 28 P HA 0.011 nan 4.420 nan 0.000 0.249 28 P C -0.502 176.906 177.300 0.180 0.000 1.229 28 P CA 0.720 63.910 63.100 0.150 0.000 0.788 28 P CB 0.173 31.928 31.700 0.092 0.000 1.072 29 N N 1.458 120.279 118.700 0.202 0.000 2.462 29 N HA 0.145 4.886 4.740 0.001 0.000 0.242 29 N C -0.237 175.301 175.510 0.046 0.000 1.010 29 N CA -0.524 52.573 53.050 0.079 0.000 0.939 29 N CB 1.207 39.742 38.487 0.081 0.000 1.127 29 N HN 0.050 nan 8.380 nan 0.000 0.509 30 L N 3.509 124.660 121.223 -0.120 0.000 2.418 30 L HA 0.172 4.513 4.340 0.001 0.000 0.274 30 L C -1.100 175.450 176.870 -0.534 0.000 1.135 30 L CA 0.003 54.638 54.840 -0.341 0.000 0.870 30 L CB -0.326 41.600 42.059 -0.221 0.000 1.154 30 L HN 0.346 nan 8.230 nan 0.000 0.462 31 Y N 4.087 124.165 120.300 -0.369 0.000 2.402 31 Y HA 0.354 4.905 4.550 0.001 0.000 0.332 31 Y C 0.283 176.039 175.900 -0.241 0.000 0.960 31 Y CA -0.619 57.338 58.100 -0.239 0.000 1.228 31 Y CB 0.711 39.073 38.460 -0.164 0.000 1.120 31 Y HN 0.589 nan 8.280 nan 0.000 0.491 32 E N 2.316 122.467 120.200 -0.081 0.000 2.324 32 E HA -0.050 4.301 4.350 0.001 0.000 0.271 32 E C 0.654 177.269 176.600 0.025 0.000 1.028 32 E CA -0.190 56.166 56.400 -0.072 0.000 0.890 32 E CB 1.086 30.746 29.700 -0.067 0.000 1.004 32 E HN 0.635 nan 8.360 nan 0.000 0.431 33 Q N 2.215 121.982 119.800 -0.055 0.000 2.170 33 Q HA -0.187 4.153 4.340 0.001 0.000 0.203 33 Q C 1.918 177.942 176.000 0.039 0.000 0.976 33 Q CA 2.095 57.880 55.803 -0.030 0.000 0.858 33 Q CB -0.055 28.589 28.738 -0.157 0.000 0.907 33 Q HN 0.630 nan 8.270 nan 0.000 0.433 34 S N -1.498 114.205 115.700 0.004 0.000 2.383 34 S HA -0.162 4.309 4.470 0.001 0.000 0.229 34 S C 1.790 176.432 174.600 0.071 0.000 1.030 34 S CA 1.551 59.759 58.200 0.013 0.000 1.002 34 S CB -0.765 62.428 63.200 -0.012 0.000 0.829 34 S HN 0.547 nan 8.310 nan 0.000 0.467 35 T N -2.961 111.665 114.554 0.119 0.000 3.044 35 T HA 0.338 4.689 4.350 0.001 0.000 0.260 35 T C 1.025 175.896 174.700 0.284 0.000 1.019 35 T CA -0.349 61.848 62.100 0.161 0.000 0.921 35 T CB -0.494 68.446 68.868 0.120 0.000 1.053 35 T HN 0.238 nan 8.240 nan 0.000 0.533 36 F N 3.582 123.650 119.950 0.197 0.000 2.171 36 F HA 0.150 4.678 4.527 0.001 0.000 0.300 36 F C -1.130 174.987 175.800 0.528 0.000 1.090 36 F CA 0.420 58.630 58.000 0.350 0.000 1.293 36 F CB -0.844 38.303 39.000 0.244 0.000 1.013 36 F HN 0.150 nan 8.300 nan 0.000 0.486 37 P HA -0.150 nan 4.420 nan 0.000 0.216 37 P C 1.198 178.735 177.300 0.395 0.000 1.150 37 P CA 1.906 65.344 63.100 0.563 0.000 0.837 37 P CB -0.052 31.871 31.700 0.371 0.000 0.786 38 D N -1.350 119.204 120.400 0.256 0.000 2.097 38 D HA -0.155 4.486 4.640 0.001 0.000 0.197 38 D C 1.826 178.235 176.300 0.181 0.000 0.984 38 D CA 1.006 55.118 54.000 0.187 0.000 0.826 38 D CB -0.859 40.025 40.800 0.141 0.000 0.973 38 D HN 0.155 nan 8.370 nan 0.000 0.460 39 F N 1.044 121.033 119.950 0.065 0.000 2.069 39 F HA -0.299 4.229 4.527 0.001 0.000 0.298 39 F C 2.436 178.223 175.800 -0.020 0.000 1.113 39 F CA 1.285 59.305 58.000 0.033 0.000 1.214 39 F CB -0.553 38.502 39.000 0.093 0.000 0.978 39 F HN -0.107 nan 8.300 nan 0.000 0.474 40 Y N 0.185 120.320 120.300 -0.275 0.000 2.053 40 Y HA -0.296 4.255 4.550 0.001 0.000 0.277 40 Y C 2.113 177.783 175.900 -0.383 0.000 1.159 40 Y CA 2.150 59.998 58.100 -0.420 0.000 1.125 40 Y CB -1.174 36.978 38.460 -0.513 0.000 0.969 40 Y HN 0.125 nan 8.280 nan 0.000 0.492 41 F N 0.056 119.828 119.950 -0.297 0.000 2.269 41 F HA -0.121 4.407 4.527 0.001 0.000 0.301 41 F C 2.730 178.354 175.800 -0.292 0.000 1.082 41 F CA 1.806 59.606 58.000 -0.332 0.000 1.360 41 F CB -0.462 38.449 39.000 -0.148 0.000 1.041 41 F HN 0.004 nan 8.300 nan 0.000 0.512 42 R N 0.527 120.952 120.500 -0.125 0.000 2.062 42 R HA -0.089 4.252 4.340 0.001 0.000 0.226 42 R C 2.264 178.415 176.300 -0.248 0.000 1.125 42 R CA 1.650 57.662 56.100 -0.148 0.000 0.966 42 R CB -0.394 29.848 30.300 -0.097 0.000 0.861 42 R HN 0.263 nan 8.270 nan 0.000 0.433 43 V N -0.796 118.870 119.914 -0.414 0.000 2.809 43 V HA -0.041 4.080 4.120 0.001 0.000 0.256 43 V C 1.715 177.637 176.094 -0.286 0.000 1.080 43 V CA 1.816 63.886 62.300 -0.383 0.000 1.102 43 V CB -0.512 30.953 31.823 -0.596 0.000 0.705 43 V HN 0.482 nan 8.190 nan 0.000 0.475 44 T N -2.555 111.768 114.554 -0.386 0.000 3.144 44 T HA 0.198 4.549 4.350 0.001 0.000 0.249 44 T C 0.630 175.160 174.700 -0.284 0.000 1.089 44 T CA 0.373 62.253 62.100 -0.367 0.000 0.989 44 T CB -1.238 67.229 68.868 -0.669 0.000 0.992 44 T HN 0.632 nan 8.240 nan 0.000 0.540 45 N N 0.704 119.271 118.700 -0.221 0.000 2.714 45 N HA -0.146 4.594 4.740 0.001 0.000 0.253 45 N C -0.186 175.244 175.510 -0.132 0.000 1.024 45 N CA 0.727 53.692 53.050 -0.142 0.000 0.726 45 N CB -1.398 37.029 38.487 -0.101 0.000 0.908 45 N HN 0.425 nan 8.380 nan 0.000 0.542 46 S N -1.129 114.485 115.700 -0.144 0.000 2.741 46 S HA 0.122 4.593 4.470 0.001 0.000 0.247 46 S C 0.449 175.129 174.600 0.133 0.000 1.050 46 S CA -0.630 57.539 58.200 -0.051 0.000 1.025 46 S CB 0.590 63.657 63.200 -0.221 0.000 0.897 46 S HN 0.277 nan 8.310 nan 0.000 0.508 47 D N 2.823 123.257 120.400 0.057 0.000 2.378 47 D HA -0.080 4.561 4.640 0.001 0.000 0.222 47 D C 0.891 177.206 176.300 0.025 0.000 0.980 47 D CA 0.894 54.925 54.000 0.053 0.000 0.907 47 D CB -0.000 40.808 40.800 0.014 0.000 0.899 47 D HN 0.577 nan 8.370 nan 0.000 0.527 48 D N -0.364 120.050 120.400 0.023 0.000 2.358 48 D HA -0.025 4.616 4.640 0.001 0.000 0.224 48 D C 0.093 176.404 176.300 0.018 0.000 1.123 48 D CA -0.078 53.927 54.000 0.008 0.000 0.833 48 D CB -0.262 40.537 40.800 -0.002 0.000 0.946 48 D HN -0.004 nan 8.370 nan 0.000 0.505 49 K N 0.959 121.392 120.400 0.054 0.000 2.847 49 K HA 0.179 4.500 4.320 0.001 0.000 0.213 49 K C 0.734 177.305 176.600 -0.049 0.000 1.174 49 K CA -0.431 55.890 56.287 0.056 0.000 1.095 49 K CB 0.956 33.562 32.500 0.175 0.000 1.581 49 K HN -0.095 nan 8.250 nan 0.000 0.514 50 Q N 0.740 120.496 119.800 -0.073 0.000 2.167 50 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 50 Q C 1.701 177.614 176.000 -0.144 0.000 0.970 50 Q CA 1.538 57.261 55.803 -0.134 0.000 0.855 50 Q CB 0.259 28.950 28.738 -0.079 0.000 0.911 50 Q HN 0.466 nan 8.270 nan 0.000 0.438 51 E N 0.622 120.775 120.200 -0.078 0.000 2.072 51 E HA -0.117 4.234 4.350 0.001 0.000 0.190 51 E C 1.827 178.389 176.600 -0.063 0.000 0.982 51 E CA 0.450 56.822 56.400 -0.047 0.000 0.803 51 E CB -0.252 29.449 29.700 0.002 0.000 0.755 51 E HN 0.186 nan 8.360 nan 0.000 0.453 52 L N 1.036 122.220 121.223 -0.065 0.000 2.046 52 L HA -0.099 4.242 4.340 0.001 0.000 0.208 52 L C 2.254 178.997 176.870 -0.211 0.000 1.077 52 L CA 1.891 56.696 54.840 -0.059 0.000 0.747 52 L CB -0.466 41.641 42.059 0.080 0.000 0.896 52 L HN 0.069 nan 8.230 nan 0.000 0.432 53 K N -0.282 119.696 120.400 -0.703 0.000 2.032 53 K HA -0.293 4.028 4.320 0.001 0.000 0.209 53 K C 2.325 178.708 176.600 -0.362 0.000 1.048 53 K CA 2.013 57.603 56.287 -1.162 0.000 0.927 53 K CB -0.192 31.562 32.500 -1.242 0.000 0.712 53 K HN 0.296 nan 8.250 nan 0.000 0.441 54 K N 0.824 121.091 120.400 -0.223 0.000 2.044 54 K HA -0.245 4.075 4.320 0.001 0.000 0.210 54 K C 2.060 178.642 176.600 -0.031 0.000 1.049 54 K CA 1.918 58.149 56.287 -0.094 0.000 0.927 54 K CB -0.038 32.425 32.500 -0.061 0.000 0.713 54 K HN -0.060 nan 8.250 nan 0.000 0.443 55 K N -0.030 120.364 120.400 -0.011 0.000 2.032 55 K HA -0.155 4.166 4.320 0.001 0.000 0.209 55 K C 1.819 178.471 176.600 0.087 0.000 1.048 55 K CA 1.693 58.007 56.287 0.044 0.000 0.927 55 K CB -0.424 32.065 32.500 -0.018 0.000 0.712 55 K HN 0.180 nan 8.250 nan 0.000 0.441 56 F N 1.169 121.091 119.950 -0.048 0.000 2.186 56 F HA -0.065 4.463 4.527 0.001 0.000 0.299 56 F C 2.224 178.059 175.800 0.059 0.000 1.090 56 F CA 1.365 59.399 58.000 0.056 0.000 1.307 56 F CB -0.185 38.976 39.000 0.268 0.000 1.019 56 F HN -0.066 nan 8.300 nan 0.000 0.489 57 R N -0.054 120.442 120.500 -0.008 0.000 2.105 57 R HA -0.221 4.120 4.340 0.001 0.000 0.239 57 R C 2.386 178.614 176.300 -0.120 0.000 1.135 57 R CA 1.523 57.566 56.100 -0.094 0.000 0.967 57 R CB -0.272 30.012 30.300 -0.028 0.000 0.861 57 R HN 0.110 nan 8.270 nan 0.000 0.442 58 R N 0.562 121.022 120.500 -0.065 0.000 2.066 58 R HA 0.003 4.344 4.340 0.001 0.000 0.232 58 R C 2.188 178.445 176.300 -0.071 0.000 1.131 58 R CA 1.872 57.944 56.100 -0.047 0.000 0.955 58 R CB -0.440 29.862 30.300 0.004 0.000 0.851 58 R HN 0.268 nan 8.270 nan 0.000 0.432 59 M N -0.984 118.570 119.600 -0.076 0.000 2.082 59 M HA -0.286 4.195 4.480 0.001 0.000 0.258 59 M C 2.433 178.609 176.300 -0.208 0.000 1.069 59 M CA 1.906 57.148 55.300 -0.097 0.000 1.102 59 M CB -0.475 32.092 32.600 -0.055 0.000 1.336 59 M HN 0.228 nan 8.290 nan 0.000 0.404 60 C N 0.248 119.334 119.300 -0.358 0.000 2.440 60 C HA -0.109 4.351 4.460 0.001 0.000 0.278 60 C C 2.466 177.316 174.990 -0.233 0.000 1.295 60 C CA 0.867 59.669 59.018 -0.361 0.000 1.738 60 C CB -0.997 26.486 27.740 -0.428 0.000 1.987 60 C HN 0.552 nan 8.230 nan 0.000 0.492 61 E N 0.587 120.677 120.200 -0.184 0.000 2.051 61 E HA -0.194 4.157 4.350 0.001 0.000 0.192 61 E C 2.212 178.711 176.600 -0.168 0.000 0.991 61 E CA 1.083 57.390 56.400 -0.155 0.000 0.799 61 E CB -0.110 29.523 29.700 -0.112 0.000 0.748 61 E HN 0.577 nan 8.360 nan 0.000 0.449 62 K N 0.164 120.483 120.400 -0.135 0.000 2.148 62 K HA -0.105 4.216 4.320 0.001 0.000 0.204 62 K C 2.364 178.884 176.600 -0.133 0.000 1.050 62 K CA 1.555 57.772 56.287 -0.117 0.000 0.942 62 K CB -0.201 32.268 32.500 -0.052 0.000 0.724 62 K HN 0.268 nan 8.250 nan 0.000 0.446 63 T N -0.693 113.785 114.554 -0.127 0.000 2.849 63 T HA -0.164 4.187 4.350 0.001 0.000 0.270 63 T C 1.246 175.899 174.700 -0.078 0.000 1.066 63 T CA 1.131 63.199 62.100 -0.053 0.000 1.130 63 T CB -0.147 68.661 68.868 -0.099 0.000 0.864 63 T HN 0.147 nan 8.240 nan 0.000 0.481 64 M N -1.176 118.244 119.600 -0.302 0.000 2.901 64 M HA -0.144 4.337 4.480 0.001 0.000 0.182 64 M C 0.035 176.097 176.300 -0.397 0.000 0.641 64 M CA 0.177 55.175 55.300 -0.504 0.000 0.689 64 M CB -2.820 29.082 32.600 -1.163 0.000 2.484 64 M HN 0.288 nan 8.290 nan 0.000 0.302 65 V N 1.514 121.196 119.914 -0.387 0.000 2.585 65 V HA -0.014 4.106 4.120 0.001 0.000 0.296 65 V C 1.693 177.577 176.094 -0.350 0.000 1.035 65 V CA 0.612 62.617 62.300 -0.491 0.000 1.084 65 V CB 1.196 32.666 31.823 -0.589 0.000 0.953 65 V HN 0.343 nan 8.190 nan 0.000 0.483 66 K N 3.306 123.517 120.400 -0.316 0.000 2.202 66 K HA 0.151 4.472 4.320 0.001 0.000 0.201 66 K C 0.309 176.759 176.600 -0.250 0.000 1.051 66 K CA 0.676 56.816 56.287 -0.244 0.000 0.977 66 K CB 0.310 32.686 32.500 -0.208 0.000 0.792 66 K HN 0.786 nan 8.250 nan 0.000 0.469 67 K N -0.211 120.004 120.400 -0.309 0.000 2.575 67 K HA 0.448 4.769 4.320 0.001 0.000 0.279 67 K C -1.176 175.184 176.600 -0.401 0.000 0.969 67 K CA -0.988 55.089 56.287 -0.351 0.000 0.868 67 K CB 2.111 34.382 32.500 -0.382 0.000 1.457 67 K HN -0.184 nan 8.250 nan 0.000 0.426 68 R N 0.340 120.569 120.500 -0.451 0.000 2.855 68 R HA 0.456 4.796 4.340 0.001 0.000 0.266 68 R C -1.471 174.507 176.300 -0.536 0.000 1.034 68 R CA -1.026 54.861 56.100 -0.355 0.000 0.944 68 R CB 1.609 31.762 30.300 -0.245 0.000 1.219 68 R HN 0.554 nan 8.270 nan 0.000 0.474 69 Y N 1.023 121.371 120.300 0.081 0.000 2.338 69 Y HA 0.497 5.048 4.550 0.001 0.000 0.333 69 Y C -0.519 175.475 175.900 0.157 0.000 0.968 69 Y CA -0.747 57.447 58.100 0.157 0.000 1.123 69 Y CB 1.495 40.047 38.460 0.152 0.000 1.165 69 Y HN 0.137 nan 8.280 nan 0.000 0.452 70 L N 2.758 124.174 121.223 0.320 0.000 2.385 70 L HA 0.388 4.729 4.340 0.001 0.000 0.273 70 L C 0.920 177.941 176.870 0.252 0.000 0.990 70 L CA -0.989 53.971 54.840 0.199 0.000 0.821 70 L CB 1.862 43.876 42.059 -0.076 0.000 1.279 70 L HN 0.736 nan 8.230 nan 0.000 0.412 71 H N 2.920 122.075 119.070 0.143 0.000 2.352 71 H HA 0.001 4.557 4.556 0.001 0.000 0.299 71 H C 0.620 176.012 175.328 0.107 0.000 1.097 71 H CA 1.292 57.414 56.048 0.124 0.000 1.311 71 H CB 0.215 30.036 29.762 0.099 0.000 1.377 71 H HN 0.401 nan 8.280 nan 0.000 0.504 72 L N 1.735 122.982 121.223 0.039 0.000 2.514 72 L HA 0.060 4.400 4.340 0.001 0.000 0.280 72 L C 0.462 177.337 176.870 0.007 0.000 1.223 72 L CA 0.917 55.721 54.840 -0.060 0.000 0.864 72 L CB 0.451 42.412 42.059 -0.162 0.000 1.118 72 L HN 0.547 nan 8.230 nan 0.000 0.494 73 T N -1.870 112.699 114.554 0.024 0.000 2.865 73 T HA 0.196 4.547 4.350 0.001 0.000 0.294 73 T C 0.572 175.398 174.700 0.211 0.000 1.119 73 T CA -0.834 61.368 62.100 0.171 0.000 1.007 73 T CB 1.662 70.571 68.868 0.069 0.000 1.225 73 T HN 0.654 nan 8.240 nan 0.000 0.515 74 E N 0.450 120.856 120.200 0.344 0.000 2.114 74 E HA -0.269 4.082 4.350 0.001 0.000 0.199 74 E C 1.616 178.272 176.600 0.092 0.000 1.008 74 E CA 2.148 58.688 56.400 0.233 0.000 0.810 74 E CB -0.092 29.768 29.700 0.266 0.000 0.739 74 E HN 0.794 nan 8.360 nan 0.000 0.456 75 E N 0.155 120.400 120.200 0.075 0.000 2.038 75 E HA -0.196 4.155 4.350 0.001 0.000 0.195 75 E C 2.152 178.766 176.600 0.025 0.000 1.000 75 E CA 1.544 57.967 56.400 0.038 0.000 0.803 75 E CB -0.138 29.579 29.700 0.029 0.000 0.750 75 E HN 0.339 nan 8.360 nan 0.000 0.448 76 I N 0.834 121.414 120.570 0.016 0.000 2.163 76 I HA -0.318 3.853 4.170 0.001 0.000 0.243 76 I C 2.224 178.348 176.117 0.011 0.000 1.085 76 I CA 1.131 62.438 61.300 0.012 0.000 1.347 76 I CB -0.254 37.745 38.000 -0.003 0.000 1.044 76 I HN 0.124 nan 8.210 nan 0.000 0.408 77 L N 0.114 121.336 121.223 -0.001 0.000 2.083 77 L HA -0.232 4.109 4.340 0.001 0.000 0.209 77 L C 2.458 179.331 176.870 0.004 0.000 1.083 77 L CA 1.468 56.305 54.840 -0.005 0.000 0.752 77 L CB -0.569 41.470 42.059 -0.034 0.000 0.899 77 L HN 0.168 nan 8.230 nan 0.000 0.433 78 K N 0.053 120.456 120.400 0.005 0.000 2.155 78 K HA -0.130 4.191 4.320 0.001 0.000 0.203 78 K C 1.963 178.568 176.600 0.010 0.000 1.052 78 K CA 1.060 57.349 56.287 0.003 0.000 0.948 78 K CB 0.052 32.555 32.500 0.004 0.000 0.728 78 K HN 0.323 nan 8.250 nan 0.000 0.448 79 E N 0.033 120.242 120.200 0.015 0.000 2.285 79 E HA -0.052 4.299 4.350 0.001 0.000 0.194 79 E C 0.012 176.624 176.600 0.021 0.000 0.997 79 E CA 0.635 57.045 56.400 0.018 0.000 0.845 79 E CB 0.294 30.006 29.700 0.021 0.000 0.782 79 E HN 0.096 nan 8.360 nan 0.000 0.491 80 R N 0.708 121.223 120.500 0.025 0.000 2.644 80 R HA 0.136 4.477 4.340 0.001 0.000 0.271 80 R C -2.189 174.134 176.300 0.038 0.000 1.687 80 R CA -1.046 55.074 56.100 0.032 0.000 1.655 80 R CB 1.018 31.342 30.300 0.040 0.000 1.285 80 R HN -0.004 nan 8.270 nan 0.000 0.643 81 P HA -0.154 nan 4.420 nan 0.000 0.225 81 P C 0.451 177.777 177.300 0.043 0.000 1.148 81 P CA 0.981 64.097 63.100 0.028 0.000 0.779 81 P CB 0.404 32.112 31.700 0.013 0.000 0.780 82 K N -0.116 120.313 120.400 0.049 0.000 2.209 82 K HA -0.047 4.274 4.320 0.001 0.000 0.204 82 K C 2.124 178.780 176.600 0.093 0.000 1.048 82 K CA 0.809 57.133 56.287 0.061 0.000 0.940 82 K CB -0.603 31.931 32.500 0.058 0.000 0.729 82 K HN 0.177 nan 8.250 nan 0.000 0.451 83 L N 0.169 121.464 121.223 0.119 0.000 2.261 83 L HA -0.265 4.076 4.340 0.001 0.000 0.216 83 L C 2.100 179.122 176.870 0.255 0.000 1.114 83 L CA 0.740 55.699 54.840 0.197 0.000 0.777 83 L CB -0.456 41.720 42.059 0.194 0.000 0.910 83 L HN 0.319 nan 8.230 nan 0.000 0.440 84 C N -0.955 118.444 119.300 0.166 0.000 2.563 84 C HA 0.038 4.499 4.460 0.001 0.000 0.268 84 C C 1.854 176.856 174.990 0.019 0.000 1.365 84 C CA -0.209 58.879 59.018 0.116 0.000 1.754 84 C CB -0.829 26.936 27.740 0.041 0.000 1.932 84 C HN 0.560 nan 8.230 nan 0.000 0.536 85 S N 0.226 115.948 115.700 0.036 0.000 2.579 85 S HA 0.081 4.552 4.470 0.001 0.000 0.275 85 S C 0.542 175.160 174.600 0.030 0.000 1.345 85 S CA -0.194 58.020 58.200 0.024 0.000 1.031 85 S CB 0.388 63.607 63.200 0.032 0.000 0.892 85 S HN 0.494 nan 8.310 nan 0.000 0.529 86 Y N 2.891 123.129 120.300 -0.104 0.000 2.049 86 Y HA 0.001 4.552 4.550 0.001 0.000 0.277 86 Y C 1.664 177.475 175.900 -0.147 0.000 1.143 86 Y CA 1.700 59.717 58.100 -0.138 0.000 1.115 86 Y CB -0.144 38.234 38.460 -0.137 0.000 0.975 86 Y HN 0.747 nan 8.280 nan 0.000 0.487 87 K N 0.003 120.205 120.400 -0.331 0.000 2.761 87 K HA 0.150 4.471 4.320 0.001 0.000 0.196 87 K C -0.649 175.920 176.600 -0.053 0.000 1.134 87 K CA -0.156 55.875 56.287 -0.427 0.000 1.082 87 K CB 0.744 32.693 32.500 -0.918 0.000 0.768 87 K HN 0.088 nan 8.250 nan 0.000 0.475 88 E N 1.098 121.303 120.200 0.009 0.000 2.392 88 E HA 0.276 4.627 4.350 0.001 0.000 0.259 88 E C -0.276 176.378 176.600 0.090 0.000 1.108 88 E CA -0.092 56.339 56.400 0.051 0.000 0.916 88 E CB 0.714 30.439 29.700 0.041 0.000 0.989 88 E HN 0.296 nan 8.360 nan 0.000 0.432 89 A N 1.593 124.455 122.820 0.070 0.000 2.566 89 A HA 0.200 4.521 4.320 0.001 0.000 0.245 89 A C 0.391 178.029 177.584 0.090 0.000 1.056 89 A CA 0.939 53.017 52.037 0.067 0.000 0.757 89 A CB -0.246 18.774 19.000 0.034 0.000 0.979 89 A HN 0.635 nan 8.150 nan 0.000 0.508 90 S N 1.263 117.040 115.700 0.128 0.000 2.976 90 S HA 0.073 4.544 4.470 0.001 0.000 0.252 90 S C 0.714 175.409 174.600 0.158 0.000 0.940 90 S CA 0.222 58.499 58.200 0.128 0.000 1.283 90 S CB -0.667 62.614 63.200 0.135 0.000 1.194 90 S HN 0.721 nan 8.310 nan 0.000 0.662 91 F N 3.738 123.682 119.950 -0.010 0.000 2.134 91 F HA 0.013 4.541 4.527 0.002 0.000 0.299 91 F C 1.609 177.399 175.800 -0.017 0.000 1.097 91 F CA 1.705 59.684 58.000 -0.035 0.000 1.264 91 F CB -0.332 38.609 39.000 -0.098 0.000 1.001 91 F HN 0.135 nan 8.300 nan 0.000 0.479 92 D N 0.340 120.699 120.400 -0.067 0.000 2.084 92 D HA -0.198 4.442 4.640 0.001 0.000 0.194 92 D C 1.955 178.176 176.300 -0.132 0.000 0.990 92 D CA 1.638 55.544 54.000 -0.156 0.000 0.826 92 D CB -0.664 40.111 40.800 -0.041 0.000 0.971 92 D HN 0.307 nan 8.370 nan 0.000 0.453 93 D N 0.536 120.909 120.400 -0.045 0.000 2.149 93 D HA -0.157 4.484 4.640 0.001 0.000 0.194 93 D C 2.220 178.505 176.300 -0.026 0.000 1.001 93 D CA 0.945 54.936 54.000 -0.014 0.000 0.849 93 D CB -0.066 40.753 40.800 0.031 0.000 0.939 93 D HN 0.239 nan 8.370 nan 0.000 0.449 94 R N 0.182 120.656 120.500 -0.043 0.000 2.062 94 R HA -0.030 4.311 4.340 0.001 0.000 0.229 94 R C 2.427 178.663 176.300 -0.106 0.000 1.128 94 R CA 0.696 56.785 56.100 -0.019 0.000 0.960 94 R CB -0.122 30.215 30.300 0.061 0.000 0.855 94 R HN 0.137 nan 8.270 nan 0.000 0.432 95 Q N 0.929 120.551 119.800 -0.297 0.000 2.096 95 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 95 Q C 1.552 177.456 176.000 -0.160 0.000 0.982 95 Q CA 1.540 57.150 55.803 -0.322 0.000 0.850 95 Q CB -0.317 28.086 28.738 -0.557 0.000 0.901 95 Q HN 0.327 nan 8.270 nan 0.000 0.422 96 D N 0.160 120.485 120.400 -0.125 0.000 2.133 96 D HA -0.129 4.512 4.640 0.001 0.000 0.195 96 D C 1.990 178.275 176.300 -0.025 0.000 0.997 96 D CA 0.966 54.931 54.000 -0.060 0.000 0.840 96 D CB -0.164 40.615 40.800 -0.036 0.000 0.947 96 D HN 0.294 nan 8.370 nan 0.000 0.452 97 I N 0.268 120.830 120.570 -0.013 0.000 2.339 97 I HA -0.156 4.015 4.170 0.001 0.000 0.245 97 I C 2.519 178.618 176.117 -0.030 0.000 1.096 97 I CA 0.505 61.810 61.300 0.008 0.000 1.408 97 I CB -0.281 37.757 38.000 0.063 0.000 1.092 97 I HN -0.067 nan 8.210 nan 0.000 0.423 98 V N -1.506 118.395 119.914 -0.021 0.000 2.515 98 V HA -0.140 3.981 4.120 0.001 0.000 0.250 98 V C 2.312 178.412 176.094 0.010 0.000 1.058 98 V CA 1.276 63.572 62.300 -0.008 0.000 1.064 98 V CB -1.002 30.839 31.823 0.031 0.000 0.675 98 V HN 0.222 nan 8.190 nan 0.000 0.461 99 V N 0.508 120.421 119.914 -0.001 0.000 2.332 99 V HA -0.229 3.892 4.120 0.001 0.000 0.248 99 V C 2.811 178.935 176.094 0.050 0.000 1.055 99 V CA 2.619 64.936 62.300 0.028 0.000 1.038 99 V CB -0.675 31.148 31.823 -0.000 0.000 0.651 99 V HN 0.589 nan 8.190 nan 0.000 0.450 100 E N -0.698 119.517 120.200 0.025 0.000 2.140 100 E HA -0.067 4.284 4.350 0.001 0.000 0.191 100 E C 2.282 178.892 176.600 0.017 0.000 0.973 100 E CA 0.525 56.944 56.400 0.031 0.000 0.829 100 E CB -0.057 29.658 29.700 0.025 0.000 0.781 100 E HN 0.476 nan 8.360 nan 0.000 0.466 101 E N 0.154 120.334 120.200 -0.034 0.000 2.112 101 E HA -0.053 4.297 4.350 0.001 0.000 0.190 101 E C 2.023 178.611 176.600 -0.021 0.000 0.979 101 E CA 0.244 56.587 56.400 -0.096 0.000 0.814 101 E CB -0.050 29.439 29.700 -0.352 0.000 0.762 101 E HN 0.244 nan 8.360 nan 0.000 0.460 102 I N 1.627 122.218 120.570 0.035 0.000 2.118 102 I HA -0.216 3.954 4.170 0.001 0.000 0.241 102 I C -0.645 175.601 176.117 0.214 0.000 1.070 102 I CA 1.473 62.847 61.300 0.123 0.000 1.327 102 I CB -2.251 35.829 38.000 0.133 0.000 1.034 102 I HN 0.024 nan 8.210 nan 0.000 0.405 103 P HA -0.136 nan 4.420 nan 0.000 0.217 103 P C 1.795 179.117 177.300 0.036 0.000 1.150 103 P CA 1.393 64.590 63.100 0.160 0.000 0.832 103 P CB -0.079 31.703 31.700 0.137 0.000 0.787 104 R N -0.539 119.985 120.500 0.039 0.000 2.073 104 R HA -0.095 4.246 4.340 0.001 0.000 0.234 104 R C 2.152 178.460 176.300 0.013 0.000 1.134 104 R CA 1.130 57.239 56.100 0.016 0.000 0.952 104 R CB -1.471 28.841 30.300 0.021 0.000 0.850 104 R HN 0.067 nan 8.270 nan 0.000 0.433 105 L N 0.117 121.360 121.223 0.034 0.000 2.056 105 L HA 0.044 4.385 4.340 0.001 0.000 0.207 105 L C 2.060 178.939 176.870 0.015 0.000 1.078 105 L CA 2.156 57.023 54.840 0.045 0.000 0.749 105 L CB -0.927 41.178 42.059 0.077 0.000 0.901 105 L HN 0.244 nan 8.230 nan 0.000 0.433 106 A N -0.548 122.276 122.820 0.007 0.000 1.948 106 A HA -0.276 4.045 4.320 0.001 0.000 0.220 106 A C 2.433 179.912 177.584 -0.177 0.000 1.177 106 A CA 2.028 54.003 52.037 -0.103 0.000 0.636 106 A CB -0.712 18.130 19.000 -0.263 0.000 0.815 106 A HN 0.454 nan 8.150 nan 0.000 0.449 107 K N -0.417 119.899 120.400 -0.140 0.000 2.097 107 K HA -0.160 4.161 4.320 0.001 0.000 0.206 107 K C 1.751 178.296 176.600 -0.093 0.000 1.049 107 K CA 1.472 57.680 56.287 -0.130 0.000 0.933 107 K CB -0.189 32.257 32.500 -0.091 0.000 0.717 107 K HN 0.456 nan 8.250 nan 0.000 0.442 108 E N 0.300 120.463 120.200 -0.060 0.000 2.077 108 E HA -0.141 4.209 4.350 0.001 0.000 0.193 108 E C 1.905 178.465 176.600 -0.067 0.000 0.989 108 E CA 1.199 57.573 56.400 -0.045 0.000 0.800 108 E CB -0.211 29.480 29.700 -0.015 0.000 0.746 108 E HN 0.370 nan 8.360 nan 0.000 0.452 109 A N 1.281 124.050 122.820 -0.085 0.000 1.897 109 A HA -0.002 4.319 4.320 0.001 0.000 0.215 109 A C 2.406 179.907 177.584 -0.137 0.000 1.181 109 A CA 1.812 53.777 52.037 -0.120 0.000 0.620 109 A CB -0.507 18.415 19.000 -0.131 0.000 0.821 109 A HN 0.255 nan 8.150 nan 0.000 0.443 110 A N -0.271 122.457 122.820 -0.154 0.000 1.902 110 A HA -0.163 4.158 4.320 0.001 0.000 0.217 110 A C 1.957 179.479 177.584 -0.104 0.000 1.181 110 A CA 1.700 53.640 52.037 -0.161 0.000 0.623 110 A CB -0.438 18.437 19.000 -0.207 0.000 0.818 110 A HN 0.458 nan 8.150 nan 0.000 0.443 111 E N 0.217 120.369 120.200 -0.081 0.000 2.077 111 E HA -0.176 4.174 4.350 0.001 0.000 0.193 111 E C 1.994 178.577 176.600 -0.029 0.000 0.989 111 E CA 1.326 57.700 56.400 -0.044 0.000 0.800 111 E CB -0.299 29.378 29.700 -0.039 0.000 0.746 111 E HN 0.662 nan 8.360 nan 0.000 0.452 112 K N 0.547 120.919 120.400 -0.046 0.000 2.057 112 K HA -0.090 4.231 4.320 0.001 0.000 0.207 112 K C 2.196 178.781 176.600 -0.026 0.000 1.049 112 K CA 1.223 57.486 56.287 -0.039 0.000 0.931 112 K CB -0.158 32.305 32.500 -0.062 0.000 0.714 112 K HN 0.038 nan 8.250 nan 0.000 0.440 113 A N 1.439 124.230 122.820 -0.049 0.000 1.902 113 A HA -0.153 4.168 4.320 0.001 0.000 0.217 113 A C 2.132 179.743 177.584 0.046 0.000 1.181 113 A CA 1.329 53.346 52.037 -0.033 0.000 0.623 113 A CB -0.599 18.342 19.000 -0.099 0.000 0.818 113 A HN 0.182 nan 8.150 nan 0.000 0.443 114 I N -0.555 120.048 120.570 0.055 0.000 2.226 114 I HA -0.269 3.902 4.170 0.001 0.000 0.245 114 I C 2.555 178.801 176.117 0.215 0.000 1.100 114 I CA 1.832 63.253 61.300 0.202 0.000 1.374 114 I CB -0.219 37.868 38.000 0.145 0.000 1.057 114 I HN 0.385 nan 8.210 nan 0.000 0.413 115 K N 1.042 121.499 120.400 0.096 0.000 2.026 115 K HA -0.271 4.049 4.320 0.001 0.000 0.208 115 K C 2.126 178.760 176.600 0.056 0.000 1.048 115 K CA 1.851 58.169 56.287 0.053 0.000 0.929 115 K CB -0.105 32.405 32.500 0.017 0.000 0.713 115 K HN 0.297 nan 8.250 nan 0.000 0.439 116 E N -0.376 119.866 120.200 0.070 0.000 2.077 116 E HA -0.228 4.122 4.350 0.001 0.000 0.193 116 E C 1.794 178.472 176.600 0.131 0.000 0.989 116 E CA 1.271 57.712 56.400 0.069 0.000 0.800 116 E CB -0.292 29.438 29.700 0.049 0.000 0.746 116 E HN 0.465 nan 8.360 nan 0.000 0.452 117 W N 0.792 122.070 121.300 -0.036 0.000 2.318 117 W HA -0.197 4.463 4.660 0.001 0.000 0.313 117 W C 1.532 178.033 176.519 -0.030 0.000 1.221 117 W CA 3.015 60.342 57.345 -0.031 0.000 1.266 117 W CB -0.626 28.816 29.460 -0.031 0.000 1.150 117 W HN 0.347 nan 8.180 nan 0.000 0.496 118 G N -0.179 108.576 108.800 -0.075 0.000 2.175 118 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 118 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 118 G C 0.579 175.238 174.900 -0.402 0.000 0.982 118 G CA 0.114 45.090 45.100 -0.206 0.000 0.641 118 G HN 0.390 nan 8.290 nan 0.000 0.527 119 R N 0.136 120.164 120.500 -0.788 0.000 2.782 119 R HA 0.520 4.861 4.340 0.001 0.000 0.258 119 R C -2.594 173.374 176.300 -0.554 0.000 1.055 119 R CA -1.861 53.682 56.100 -0.929 0.000 1.065 119 R CB 0.786 30.077 30.300 -1.681 0.000 1.172 119 R HN 0.012 nan 8.270 nan 0.000 0.510 120 P HA 0.063 nan 4.420 nan 0.000 0.268 120 P C 0.025 177.357 177.300 0.052 0.000 1.204 120 P CA 0.086 63.121 63.100 -0.109 0.000 0.768 120 P CB 0.583 32.234 31.700 -0.083 0.000 0.842 121 K N 1.186 121.644 120.400 0.097 0.000 2.160 121 K HA -0.158 4.163 4.320 0.001 0.000 0.206 121 K C 1.802 178.480 176.600 0.129 0.000 1.047 121 K CA 1.990 58.368 56.287 0.151 0.000 0.930 121 K CB -0.330 32.211 32.500 0.068 0.000 0.720 121 K HN 0.563 nan 8.250 nan 0.000 0.450 122 S N 0.627 116.374 115.700 0.078 0.000 2.474 122 S HA -0.106 4.365 4.470 0.001 0.000 0.235 122 S C 1.429 176.080 174.600 0.085 0.000 0.997 122 S CA 0.841 59.074 58.200 0.056 0.000 0.949 122 S CB -0.052 63.163 63.200 0.024 0.000 0.766 122 S HN 0.310 nan 8.310 nan 0.000 0.517 123 E N 0.458 120.750 120.200 0.152 0.000 2.489 123 E HA 0.273 4.624 4.350 0.001 0.000 0.193 123 E C -0.220 176.542 176.600 0.270 0.000 1.057 123 E CA -0.176 56.350 56.400 0.211 0.000 0.866 123 E CB 0.028 29.861 29.700 0.222 0.000 0.916 123 E HN 0.608 nan 8.360 nan 0.000 0.500 124 I N 1.780 122.477 120.570 0.213 0.000 2.533 124 I HA -0.058 4.112 4.170 0.001 0.000 0.284 124 I C 1.527 177.667 176.117 0.037 0.000 1.109 124 I CA 0.240 61.579 61.300 0.065 0.000 1.412 124 I CB 1.179 39.177 38.000 -0.002 0.000 1.396 124 I HN 0.099 nan 8.210 nan 0.000 0.543 125 T N 1.154 115.739 114.554 0.051 0.000 3.023 125 T HA 0.155 4.506 4.350 0.001 0.000 0.249 125 T C 0.393 174.986 174.700 -0.179 0.000 1.050 125 T CA 0.209 62.305 62.100 -0.007 0.000 1.088 125 T CB 0.054 68.979 68.868 0.095 0.000 0.946 125 T HN 0.536 nan 8.240 nan 0.000 0.480 126 H N 0.000 119.043 119.070 -0.046 0.000 2.717 126 H HA 0.747 5.304 4.556 0.002 0.000 0.366 126 H C -1.551 173.735 175.328 -0.069 0.000 1.132 126 H CA -1.030 54.991 56.048 -0.046 0.000 1.180 126 H CB 1.939 31.676 29.762 -0.041 0.000 1.678 126 H HN 0.148 nan 8.280 nan 0.000 0.537 127 L N 2.799 124.055 121.223 0.056 0.000 2.356 127 L HA 0.639 4.980 4.340 0.001 0.000 0.277 127 L C -1.500 175.394 176.870 0.039 0.000 0.996 127 L CA -0.608 54.234 54.840 0.004 0.000 0.822 127 L CB 1.402 43.443 42.059 -0.031 0.000 1.256 127 L HN 0.495 nan 8.230 nan 0.000 0.413 128 V N 5.836 125.765 119.914 0.025 0.000 2.444 128 V HA 0.530 4.651 4.120 0.001 0.000 0.294 128 V C -1.087 175.065 176.094 0.097 0.000 1.022 128 V CA -0.483 61.845 62.300 0.047 0.000 0.850 128 V CB 1.399 33.233 31.823 0.019 0.000 0.992 128 V HN 0.611 nan 8.190 nan 0.000 0.426 129 F N 6.520 126.407 119.950 -0.104 0.000 2.562 129 F HA 0.747 5.275 4.527 0.001 0.000 0.319 129 F C -0.196 175.516 175.800 -0.148 0.000 1.154 129 F CA -1.620 56.304 58.000 -0.128 0.000 0.931 129 F CB 1.358 40.282 39.000 -0.128 0.000 1.198 129 F HN 0.681 nan 8.300 nan 0.000 0.444 130 C N 3.450 122.691 119.300 -0.097 0.000 2.456 130 C HA 0.960 5.421 4.460 0.001 0.000 0.325 130 C C -0.471 174.285 174.990 -0.390 0.000 1.217 130 C CA -0.544 58.292 59.018 -0.303 0.000 1.687 130 C CB 0.800 28.455 27.740 -0.141 0.000 2.270 130 C HN 0.988 nan 8.230 nan 0.000 0.499 131 S N 1.375 116.848 115.700 -0.378 0.000 2.565 131 S HA 0.554 5.025 4.470 0.001 0.000 0.269 131 S C 0.366 174.921 174.600 -0.075 0.000 1.153 131 S CA -0.740 57.337 58.200 -0.205 0.000 0.835 131 S CB 1.170 64.241 63.200 -0.215 0.000 1.122 131 S HN 0.792 nan 8.310 nan 0.000 0.462 132 I N 1.758 122.276 120.570 -0.087 0.000 2.394 132 I HA -0.021 4.150 4.170 0.001 0.000 0.251 132 I C 0.803 176.974 176.117 0.090 0.000 1.136 132 I CA 0.808 62.050 61.300 -0.095 0.000 1.425 132 I CB -0.089 37.721 38.000 -0.316 0.000 1.079 132 I HN 0.382 nan 8.210 nan 0.000 0.425 133 S N -0.577 115.187 115.700 0.107 0.000 2.704 133 S HA 0.672 5.143 4.470 0.001 0.000 0.305 133 S C 0.559 175.259 174.600 0.167 0.000 1.107 133 S CA -0.070 58.222 58.200 0.153 0.000 0.993 133 S CB 1.815 65.087 63.200 0.120 0.000 1.110 133 S HN 0.445 nan 8.310 nan 0.000 0.534 134 G N 0.662 109.511 108.800 0.082 0.000 2.141 134 G HA2 -0.175 3.786 3.960 0.001 0.000 0.195 134 G HA3 -0.175 3.786 3.960 0.001 0.000 0.195 134 G C -0.189 174.709 174.900 -0.002 0.000 1.012 134 G CA -0.667 44.489 45.100 0.093 0.000 0.696 134 G HN 0.606 nan 8.290 nan 0.000 0.508 135 I N 0.943 121.299 120.570 -0.357 0.000 2.517 135 I HA 0.396 4.567 4.170 0.001 0.000 0.285 135 I C 0.425 176.413 176.117 -0.216 0.000 1.106 135 I CA 0.472 61.370 61.300 -0.670 0.000 1.402 135 I CB 0.879 38.494 38.000 -0.643 0.000 1.399 135 I HN 0.264 nan 8.210 nan 0.000 0.535 136 D N 6.251 126.605 120.400 -0.076 0.000 2.639 136 D HA 0.529 5.170 4.640 0.001 0.000 0.271 136 D C -1.268 175.060 176.300 0.047 0.000 1.254 136 D CA -0.580 53.417 54.000 -0.005 0.000 0.810 136 D CB 1.650 42.462 40.800 0.020 0.000 1.351 136 D HN 0.272 nan 8.370 nan 0.000 0.427 137 M N 2.010 121.621 119.600 0.017 0.000 2.106 137 M HA 0.438 4.918 4.480 0.001 0.000 0.288 137 M C -2.276 173.996 176.300 -0.046 0.000 0.941 137 M CA -1.490 53.814 55.300 0.006 0.000 0.934 137 M CB 1.717 34.318 32.600 0.001 0.000 1.551 137 M HN 0.238 nan 8.290 nan 0.000 0.437 138 P HA 0.307 nan 4.420 nan 0.000 0.270 138 P C 0.157 177.485 177.300 0.046 0.000 1.223 138 P CA -0.273 62.763 63.100 -0.105 0.000 0.785 138 P CB 0.528 31.969 31.700 -0.432 0.000 0.923 139 G N -0.542 108.344 108.800 0.143 0.000 2.583 139 G HA2 0.424 4.385 3.960 0.001 0.000 0.280 139 G HA3 0.424 4.385 3.960 0.001 0.000 0.280 139 G C 0.874 175.936 174.900 0.271 0.000 1.376 139 G CA -0.123 45.134 45.100 0.261 0.000 1.043 139 G HN 0.497 nan 8.290 nan 0.000 0.538 140 A N -0.217 122.763 122.820 0.267 0.000 1.972 140 A HA -0.069 4.251 4.320 0.001 0.000 0.219 140 A C 2.009 179.833 177.584 0.400 0.000 1.169 140 A CA 2.307 54.513 52.037 0.283 0.000 0.635 140 A CB -0.600 18.487 19.000 0.146 0.000 0.810 140 A HN 0.694 nan 8.150 nan 0.000 0.446 141 D N -1.259 119.333 120.400 0.320 0.000 2.117 141 D HA -0.260 4.381 4.640 0.001 0.000 0.197 141 D C 1.844 178.256 176.300 0.187 0.000 0.987 141 D CA 1.667 55.865 54.000 0.331 0.000 0.829 141 D CB -0.893 40.027 40.800 0.201 0.000 0.961 141 D HN 0.585 nan 8.370 nan 0.000 0.460 142 Y N 1.700 122.052 120.300 0.087 0.000 2.181 142 Y HA -0.120 4.431 4.550 0.001 0.000 0.288 142 Y C 2.610 178.538 175.900 0.047 0.000 1.146 142 Y CA 1.849 59.980 58.100 0.053 0.000 1.164 142 Y CB -0.097 38.394 38.460 0.052 0.000 0.982 142 Y HN -0.201 nan 8.280 nan 0.000 0.515 143 R N -0.476 120.132 120.500 0.181 0.000 2.075 143 R HA -0.139 4.202 4.340 0.001 0.000 0.232 143 R C 2.136 178.408 176.300 -0.046 0.000 1.126 143 R CA 1.409 57.554 56.100 0.074 0.000 0.963 143 R CB -0.588 29.819 30.300 0.178 0.000 0.858 143 R HN 0.390 nan 8.270 nan 0.000 0.435 144 L N 0.798 122.007 121.223 -0.024 0.000 1.988 144 L HA -0.062 4.279 4.340 0.001 0.000 0.207 144 L C 2.262 179.025 176.870 -0.179 0.000 1.071 144 L CA 2.118 56.868 54.840 -0.150 0.000 0.744 144 L CB -0.922 40.917 42.059 -0.367 0.000 0.893 144 L HN 0.113 nan 8.230 nan 0.000 0.433 145 A N -1.326 121.391 122.820 -0.172 0.000 1.958 145 A HA -0.287 4.034 4.320 0.001 0.000 0.221 145 A C 2.256 179.715 177.584 -0.208 0.000 1.178 145 A CA 2.679 54.610 52.037 -0.177 0.000 0.642 145 A CB -1.409 17.498 19.000 -0.155 0.000 0.816 145 A HN 0.603 nan 8.150 nan 0.000 0.453 146 T N 0.104 114.483 114.554 -0.292 0.000 2.812 146 T HA 0.001 4.351 4.350 0.001 0.000 0.264 146 T C 1.785 176.393 174.700 -0.154 0.000 1.042 146 T CA 1.302 63.237 62.100 -0.275 0.000 1.140 146 T CB -0.296 68.338 68.868 -0.391 0.000 0.870 146 T HN 0.388 nan 8.240 nan 0.000 0.445 147 L N 0.388 121.534 121.223 -0.128 0.000 2.093 147 L HA 0.044 4.385 4.340 0.001 0.000 0.208 147 L C 2.376 179.196 176.870 -0.083 0.000 1.085 147 L CA 0.976 55.764 54.840 -0.086 0.000 0.755 147 L CB -0.518 41.498 42.059 -0.071 0.000 0.904 147 L HN 0.246 nan 8.230 nan 0.000 0.435 148 L N -0.233 120.928 121.223 -0.104 0.000 2.217 148 L HA -0.010 4.330 4.340 0.001 0.000 0.211 148 L C 1.333 178.162 176.870 -0.068 0.000 1.107 148 L CA 0.764 55.551 54.840 -0.088 0.000 0.783 148 L CB -0.639 41.355 42.059 -0.108 0.000 0.919 148 L HN 0.516 nan 8.230 nan 0.000 0.442 149 G N 0.829 109.581 108.800 -0.080 0.000 2.248 149 G HA2 -0.251 3.710 3.960 0.001 0.000 0.263 149 G HA3 -0.251 3.710 3.960 0.001 0.000 0.263 149 G C 0.046 174.913 174.900 -0.055 0.000 1.082 149 G CA -0.310 44.752 45.100 -0.064 0.000 0.863 149 G HN 0.175 nan 8.290 nan 0.000 0.495 150 L N 0.834 122.014 121.223 -0.072 0.000 2.439 150 L HA 0.322 4.663 4.340 0.001 0.000 0.269 150 L C -0.892 175.948 176.870 -0.049 0.000 1.179 150 L CA -1.752 53.054 54.840 -0.056 0.000 0.828 150 L CB 0.284 42.300 42.059 -0.071 0.000 1.106 150 L HN 0.074 nan 8.230 nan 0.000 0.467 151 P HA 0.013 nan 4.420 nan 0.000 0.268 151 P C 0.607 177.889 177.300 -0.031 0.000 1.208 151 P CA -0.134 62.951 63.100 -0.025 0.000 0.777 151 P CB 0.661 32.353 31.700 -0.014 0.000 0.875 152 L N 1.164 122.374 121.223 -0.022 0.000 2.456 152 L HA -0.090 4.251 4.340 0.001 0.000 0.224 152 L C 1.995 178.858 176.870 -0.011 0.000 1.148 152 L CA 1.541 56.374 54.840 -0.012 0.000 0.825 152 L CB -1.216 40.845 42.059 0.003 0.000 0.937 152 L HN 0.479 nan 8.230 nan 0.000 0.450 153 T N -4.205 110.336 114.554 -0.022 0.000 3.107 153 T HA 0.158 4.508 4.350 0.001 0.000 0.249 153 T C 0.718 175.381 174.700 -0.062 0.000 1.096 153 T CA -0.291 61.789 62.100 -0.033 0.000 1.012 153 T CB -0.318 68.532 68.868 -0.029 0.000 0.977 153 T HN -0.052 nan 8.240 nan 0.000 0.527 154 V N 3.867 123.744 119.914 -0.062 0.000 2.540 154 V HA 0.049 4.169 4.120 0.001 0.000 0.297 154 V C 0.230 176.261 176.094 -0.105 0.000 1.024 154 V CA -0.510 61.734 62.300 -0.093 0.000 1.105 154 V CB -0.209 31.574 31.823 -0.067 0.000 0.938 154 V HN 0.539 nan 8.190 nan 0.000 0.482 155 N N 6.337 124.918 118.700 -0.198 0.000 2.406 155 N HA 0.154 4.895 4.740 0.001 0.000 0.265 155 N C 0.004 175.487 175.510 -0.046 0.000 1.203 155 N CA 0.142 53.099 53.050 -0.155 0.000 0.945 155 N CB 0.365 38.669 38.487 -0.304 0.000 1.165 155 N HN 0.564 nan 8.380 nan 0.000 0.485 156 R N 1.297 121.795 120.500 -0.003 0.000 2.428 156 R HA 0.533 4.874 4.340 0.001 0.000 0.294 156 R C -0.506 175.819 176.300 0.041 0.000 1.000 156 R CA -0.717 55.400 56.100 0.029 0.000 0.960 156 R CB 1.107 31.436 30.300 0.048 0.000 1.076 156 R HN 0.327 nan 8.270 nan 0.000 0.475 157 L N 3.000 124.250 121.223 0.045 0.000 2.470 157 L HA 0.460 4.801 4.340 0.001 0.000 0.268 157 L C -1.585 175.284 176.870 -0.003 0.000 0.964 157 L CA -0.638 54.218 54.840 0.026 0.000 0.839 157 L CB 1.988 44.067 42.059 0.032 0.000 1.276 157 L HN 0.617 nan 8.230 nan 0.000 0.403 158 M N 6.206 125.765 119.600 -0.068 0.000 2.227 158 M HA 0.620 5.101 4.480 0.001 0.000 0.335 158 M C -1.538 174.605 176.300 -0.263 0.000 1.053 158 M CA -0.308 54.851 55.300 -0.236 0.000 0.973 158 M CB 1.177 33.550 32.600 -0.379 0.000 1.623 158 M HN 0.374 nan 8.290 nan 0.000 0.434 159 I N 6.514 126.903 120.570 -0.302 0.000 2.371 159 I HA 0.242 4.413 4.170 0.001 0.000 0.282 159 I C -1.173 174.811 176.117 -0.221 0.000 1.031 159 I CA -0.509 60.678 61.300 -0.188 0.000 1.180 159 I CB -0.368 37.562 38.000 -0.118 0.000 1.336 159 I HN 0.595 nan 8.210 nan 0.000 0.467 160 Y N 3.429 123.684 120.300 -0.075 0.000 2.334 160 Y HA 0.297 4.847 4.550 0.001 0.000 0.328 160 Y C 1.472 177.360 175.900 -0.019 0.000 1.130 160 Y CA -0.396 57.667 58.100 -0.063 0.000 1.163 160 Y CB 1.545 39.999 38.460 -0.010 0.000 1.207 160 Y HN 0.672 nan 8.280 nan 0.000 0.471 161 S N 0.939 116.741 115.700 0.169 0.000 3.586 161 S HA -0.167 4.304 4.470 0.001 0.000 0.309 161 S C -0.280 174.331 174.600 0.019 0.000 1.195 161 S CA 0.316 58.587 58.200 0.118 0.000 0.895 161 S CB -1.129 62.271 63.200 0.334 0.000 0.983 161 S HN 0.593 nan 8.310 nan 0.000 0.563 162 Q N 0.171 119.934 119.800 -0.061 0.000 2.227 162 Q HA 0.791 5.132 4.340 0.001 0.000 0.245 162 Q C 0.757 176.606 176.000 -0.252 0.000 0.926 162 Q CA 0.315 56.043 55.803 -0.125 0.000 0.895 162 Q CB 1.314 29.955 28.738 -0.162 0.000 1.230 162 Q HN 0.426 nan 8.270 nan 0.000 0.450 163 A N 0.778 123.440 122.820 -0.262 0.000 2.790 163 A HA 0.073 4.394 4.320 0.001 0.000 0.225 163 A C 1.305 178.647 177.584 -0.403 0.000 1.904 163 A CA 0.085 51.944 52.037 -0.296 0.000 0.878 163 A CB -0.605 18.323 19.000 -0.120 0.000 1.774 163 A HN 0.895 nan 8.150 nan 0.000 0.714 164 C N -0.187 118.915 119.300 -0.329 0.000 2.432 164 C HA -0.022 4.439 4.460 0.001 0.000 0.280 164 C C 2.205 176.852 174.990 -0.571 0.000 1.353 164 C CA 1.058 59.794 59.018 -0.470 0.000 1.766 164 C CB -1.711 25.721 27.740 -0.515 0.000 1.924 164 C HN 0.839 nan 8.230 nan 0.000 0.509 165 H N -0.639 118.198 119.070 -0.388 0.000 2.547 165 H HA 0.076 4.633 4.556 0.001 0.000 0.266 165 H C 1.863 177.079 175.328 -0.187 0.000 0.988 165 H CA 0.540 56.406 56.048 -0.303 0.000 1.147 165 H CB -0.536 29.126 29.762 -0.167 0.000 1.365 165 H HN 0.353 nan 8.280 nan 0.000 0.589 166 M N 2.138 121.369 119.600 -0.615 0.000 2.296 166 M HA 0.070 4.550 4.480 0.001 0.000 0.265 166 M C 2.352 178.567 176.300 -0.142 0.000 1.064 166 M CA 1.224 56.294 55.300 -0.384 0.000 1.109 166 M CB -0.621 31.763 32.600 -0.359 0.000 1.396 166 M HN 0.351 nan 8.290 nan 0.000 0.430 167 G N -0.782 107.958 108.800 -0.101 0.000 2.418 167 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 167 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 167 G C 1.565 176.474 174.900 0.016 0.000 1.158 167 G CA 0.911 46.076 45.100 0.107 0.000 0.771 167 G HN 0.623 nan 8.290 nan 0.000 0.545 168 A N 1.221 123.975 122.820 -0.111 0.000 1.902 168 A HA 0.239 4.560 4.320 0.001 0.000 0.217 168 A C 2.777 180.345 177.584 -0.028 0.000 1.181 168 A CA 2.323 54.299 52.037 -0.102 0.000 0.623 168 A CB -0.781 18.169 19.000 -0.083 0.000 0.818 168 A HN 0.838 nan 8.150 nan 0.000 0.443 169 A N -0.942 121.872 122.820 -0.011 0.000 2.067 169 A HA 0.009 4.330 4.320 0.001 0.000 0.219 169 A C 2.130 179.724 177.584 0.017 0.000 1.158 169 A CA 1.417 53.461 52.037 0.013 0.000 0.661 169 A CB -0.522 18.491 19.000 0.022 0.000 0.801 169 A HN 0.536 nan 8.150 nan 0.000 0.452 170 M N -0.636 118.986 119.600 0.036 0.000 2.296 170 M HA -0.032 4.449 4.480 0.001 0.000 0.265 170 M C 1.754 178.089 176.300 0.059 0.000 1.064 170 M CA 1.006 56.338 55.300 0.054 0.000 1.109 170 M CB -0.397 32.257 32.600 0.090 0.000 1.396 170 M HN 0.402 nan 8.290 nan 0.000 0.430 171 L N -0.750 120.513 121.223 0.066 0.000 2.109 171 L HA -0.149 4.192 4.340 0.001 0.000 0.207 171 L C 2.625 179.503 176.870 0.013 0.000 1.086 171 L CA 0.939 55.805 54.840 0.043 0.000 0.760 171 L CB -0.645 41.428 42.059 0.022 0.000 0.910 171 L HN 0.309 nan 8.230 nan 0.000 0.437 172 R N 0.990 121.496 120.500 0.009 0.000 2.081 172 R HA -0.165 4.176 4.340 0.001 0.000 0.235 172 R C 2.261 178.560 176.300 -0.001 0.000 1.131 172 R CA 1.530 57.632 56.100 0.003 0.000 0.960 172 R CB -0.211 30.093 30.300 0.008 0.000 0.856 172 R HN 0.258 nan 8.270 nan 0.000 0.436 173 I N 0.724 121.295 120.570 0.001 0.000 2.113 173 I HA -0.231 3.940 4.170 0.001 0.000 0.238 173 I C 2.620 178.720 176.117 -0.028 0.000 1.070 173 I CA 1.349 62.644 61.300 -0.008 0.000 1.332 173 I CB -0.510 37.488 38.000 -0.003 0.000 1.044 173 I HN 0.296 nan 8.210 nan 0.000 0.402 174 A N 0.722 123.525 122.820 -0.027 0.000 1.948 174 A HA -0.308 4.013 4.320 0.001 0.000 0.220 174 A C 2.370 179.917 177.584 -0.060 0.000 1.177 174 A CA 2.177 54.181 52.037 -0.055 0.000 0.636 174 A CB -0.693 18.286 19.000 -0.035 0.000 0.815 174 A HN 0.415 nan 8.150 nan 0.000 0.449 175 K N -0.514 119.868 120.400 -0.031 0.000 2.020 175 K HA -0.253 4.067 4.320 0.001 0.000 0.212 175 K C 1.356 177.933 176.600 -0.037 0.000 1.050 175 K CA 2.036 58.309 56.287 -0.024 0.000 0.929 175 K CB -0.266 32.230 32.500 -0.007 0.000 0.714 175 K HN 0.429 nan 8.250 nan 0.000 0.443 176 D N 0.664 121.040 120.400 -0.039 0.000 2.123 176 D HA -0.110 4.531 4.640 0.001 0.000 0.200 176 D C 2.054 178.311 176.300 -0.073 0.000 0.976 176 D CA 0.961 54.937 54.000 -0.041 0.000 0.831 176 D CB -0.158 40.626 40.800 -0.027 0.000 0.974 176 D HN 0.267 nan 8.370 nan 0.000 0.469 177 L N 0.602 121.753 121.223 -0.121 0.000 2.046 177 L HA -0.127 4.214 4.340 0.001 0.000 0.208 177 L C 2.485 179.206 176.870 -0.248 0.000 1.077 177 L CA 1.319 56.014 54.840 -0.242 0.000 0.747 177 L CB -0.558 41.250 42.059 -0.417 0.000 0.896 177 L HN -0.023 nan 8.230 nan 0.000 0.432 178 A N -0.219 122.497 122.820 -0.174 0.000 1.970 178 A HA -0.118 4.203 4.320 0.001 0.000 0.216 178 A C 2.160 179.710 177.584 -0.057 0.000 1.170 178 A CA 1.002 52.968 52.037 -0.118 0.000 0.645 178 A CB -0.230 18.718 19.000 -0.088 0.000 0.816 178 A HN 0.409 nan 8.150 nan 0.000 0.447 179 E N -0.618 119.556 120.200 -0.043 0.000 2.158 179 E HA -0.110 4.241 4.350 0.001 0.000 0.191 179 E C 1.437 178.030 176.600 -0.013 0.000 0.982 179 E CA 0.884 57.274 56.400 -0.017 0.000 0.823 179 E CB -0.071 29.625 29.700 -0.008 0.000 0.766 179 E HN 0.589 nan 8.360 nan 0.000 0.468 180 N N 0.452 119.138 118.700 -0.023 0.000 2.412 180 N HA -0.010 4.731 4.740 0.001 0.000 0.184 180 N C -0.747 174.763 175.510 0.000 0.000 1.101 180 N CA 0.242 53.285 53.050 -0.011 0.000 0.881 180 N CB 0.466 38.944 38.487 -0.014 0.000 0.969 180 N HN -0.035 nan 8.380 nan 0.000 0.459 181 N N 0.817 119.517 118.700 0.000 0.000 2.491 181 N HA 0.090 4.830 4.740 0.001 0.000 0.274 181 N C -1.201 174.329 175.510 0.034 0.000 1.023 181 N CA -0.449 52.620 53.050 0.030 0.000 0.902 181 N CB 1.877 40.405 38.487 0.069 0.000 1.267 181 N HN 0.154 nan 8.380 nan 0.000 0.503 182 R N 0.866 121.387 120.500 0.035 0.000 2.502 182 R HA 0.100 4.440 4.340 0.001 0.000 0.292 182 R C 1.055 177.384 176.300 0.049 0.000 0.998 182 R CA 1.540 57.662 56.100 0.036 0.000 1.056 182 R CB -0.057 30.262 30.300 0.031 0.000 0.939 182 R HN 0.852 nan 8.270 nan 0.000 0.411 183 G N 2.202 111.034 108.800 0.053 0.000 2.205 183 G HA2 -0.348 3.613 3.960 0.001 0.000 0.261 183 G HA3 -0.348 3.613 3.960 0.001 0.000 0.261 183 G C 0.164 175.117 174.900 0.088 0.000 0.980 183 G CA 0.162 45.303 45.100 0.069 0.000 0.632 183 G HN 0.960 nan 8.290 nan 0.000 0.533 184 A N 0.537 123.406 122.820 0.081 0.000 2.520 184 A HA 0.584 4.904 4.320 0.001 0.000 0.245 184 A C 0.677 178.297 177.584 0.059 0.000 1.072 184 A CA 0.442 52.541 52.037 0.104 0.000 0.761 184 A CB 0.224 19.261 19.000 0.061 0.000 1.004 184 A HN 0.370 nan 8.150 nan 0.000 0.499 185 R N 2.336 122.881 120.500 0.076 0.000 2.409 185 R HA 0.430 4.771 4.340 0.001 0.000 0.313 185 R C -1.421 174.830 176.300 -0.082 0.000 0.953 185 R CA -0.548 55.527 56.100 -0.042 0.000 0.849 185 R CB 1.402 31.685 30.300 -0.028 0.000 1.171 185 R HN 0.440 nan 8.270 nan 0.000 0.458 186 V N 4.556 124.382 119.914 -0.147 0.000 2.370 186 V HA 0.278 4.399 4.120 0.001 0.000 0.279 186 V C -0.003 175.975 176.094 -0.193 0.000 1.029 186 V CA -0.971 61.259 62.300 -0.117 0.000 0.870 186 V CB 1.588 33.334 31.823 -0.128 0.000 0.984 186 V HN 0.456 nan 8.190 nan 0.000 0.451 187 L N 7.376 128.498 121.223 -0.169 0.000 2.260 187 L HA 0.534 4.875 4.340 0.001 0.000 0.289 187 L C -0.271 176.507 176.870 -0.152 0.000 1.057 187 L CA 0.360 55.078 54.840 -0.204 0.000 0.811 187 L CB 1.217 43.154 42.059 -0.204 0.000 1.184 187 L HN 0.450 nan 8.230 nan 0.000 0.429 188 V N 6.232 126.044 119.914 -0.171 0.000 2.398 188 V HA 0.614 4.734 4.120 0.001 0.000 0.286 188 V C -0.419 175.528 176.094 -0.245 0.000 1.026 188 V CA -0.570 61.640 62.300 -0.150 0.000 0.868 188 V CB 1.707 33.468 31.823 -0.103 0.000 0.982 188 V HN 0.542 nan 8.190 nan 0.000 0.443 189 V N 3.583 123.394 119.914 -0.172 0.000 2.686 189 V HA 0.859 4.980 4.120 0.001 0.000 0.306 189 V C -0.049 176.066 176.094 0.035 0.000 1.065 189 V CA -0.606 61.586 62.300 -0.181 0.000 0.894 189 V CB 1.880 33.526 31.823 -0.294 0.000 1.004 189 V HN 0.972 nan 8.190 nan 0.000 0.424 190 A N 2.995 125.775 122.820 -0.068 0.000 2.343 190 A HA 0.851 5.172 4.320 0.001 0.000 0.316 190 A C -0.783 176.879 177.584 0.130 0.000 1.104 190 A CA -0.501 51.575 52.037 0.065 0.000 0.768 190 A CB 1.579 20.607 19.000 0.047 0.000 1.213 190 A HN 1.127 nan 8.150 nan 0.000 0.456 191 C N 2.631 122.043 119.300 0.187 0.000 2.608 191 C HA 0.803 5.264 4.460 0.001 0.000 0.325 191 C C -1.523 173.524 174.990 0.095 0.000 1.147 191 C CA -0.385 58.742 59.018 0.181 0.000 1.359 191 C CB 1.093 29.016 27.740 0.304 0.000 1.912 191 C HN 0.888 nan 8.230 nan 0.000 0.466 192 E N 4.810 125.060 120.200 0.083 0.000 2.275 192 E HA 0.605 4.956 4.350 0.001 0.000 0.270 192 E C -1.294 175.347 176.600 0.068 0.000 0.882 192 E CA -0.331 56.093 56.400 0.040 0.000 0.758 192 E CB 2.258 31.958 29.700 0.001 0.000 1.195 192 E HN 0.709 nan 8.360 nan 0.000 0.419 193 I N 1.367 121.975 120.570 0.064 0.000 2.512 193 I HA 0.101 4.272 4.170 0.001 0.000 0.287 193 I C 0.892 177.075 176.117 0.109 0.000 1.069 193 I CA -0.518 60.838 61.300 0.093 0.000 1.056 193 I CB 2.124 40.165 38.000 0.068 0.000 1.229 193 I HN 0.455 nan 8.210 nan 0.000 0.429 194 T N 1.413 116.053 114.554 0.142 0.000 3.361 194 T HA 0.039 4.390 4.350 0.001 0.000 0.251 194 T C 1.375 176.224 174.700 0.249 0.000 1.131 194 T CA -0.104 62.109 62.100 0.187 0.000 1.001 194 T CB -0.227 68.775 68.868 0.223 0.000 1.003 194 T HN 0.378 nan 8.240 nan 0.000 0.558 195 V N 0.821 120.861 119.914 0.211 0.000 2.720 195 V HA -0.047 4.074 4.120 0.001 0.000 0.256 195 V C 2.303 178.550 176.094 0.255 0.000 1.082 195 V CA 1.388 63.818 62.300 0.217 0.000 1.101 195 V CB -0.531 31.393 31.823 0.168 0.000 0.693 195 V HN 0.565 nan 8.190 nan 0.000 0.479 196 L N -0.066 121.319 121.223 0.269 0.000 2.509 196 L HA 0.025 4.366 4.340 0.001 0.000 0.222 196 L C 2.094 179.179 176.870 0.358 0.000 1.123 196 L CA 1.101 56.140 54.840 0.332 0.000 0.856 196 L CB 0.083 42.410 42.059 0.446 0.000 0.985 196 L HN 0.515 nan 8.230 nan 0.000 0.456 197 S N -1.947 113.946 115.700 0.321 0.000 2.559 197 S HA 0.092 4.562 4.470 0.001 0.000 0.226 197 S C 0.396 175.164 174.600 0.279 0.000 1.030 197 S CA -0.512 57.839 58.200 0.252 0.000 0.956 197 S CB -0.205 63.120 63.200 0.209 0.000 0.900 197 S HN 0.110 nan 8.310 nan 0.000 0.510 198 F N 5.371 125.445 119.950 0.207 0.000 2.578 198 F HA 0.420 4.948 4.527 0.002 0.000 0.376 198 F C 0.475 176.387 175.800 0.186 0.000 1.085 198 F CA -0.139 57.990 58.000 0.216 0.000 1.260 198 F CB 0.481 39.610 39.000 0.215 0.000 1.095 198 F HN 0.348 nan 8.300 nan 0.000 0.573 199 R N 4.096 124.344 120.500 -0.419 0.000 2.752 199 R HA 0.657 4.998 4.340 0.001 0.000 0.271 199 R C -0.592 175.475 176.300 -0.389 0.000 1.026 199 R CA -0.899 55.054 56.100 -0.246 0.000 0.901 199 R CB 0.475 30.736 30.300 -0.066 0.000 1.243 199 R HN 0.782 nan 8.270 nan 0.000 0.463 200 G N 0.893 109.555 108.800 -0.231 0.000 2.667 200 G HA2 0.401 4.361 3.960 0.001 0.000 0.250 200 G HA3 0.401 4.361 3.960 0.001 0.000 0.250 200 G C -2.241 172.529 174.900 -0.216 0.000 1.212 200 G CA -1.114 43.780 45.100 -0.342 0.000 0.874 200 G HN 0.509 nan 8.290 nan 0.000 0.561 201 P HA 0.203 nan 4.420 nan 0.000 0.290 201 P C -0.993 176.105 177.300 -0.337 0.000 1.276 201 P CA -0.635 62.263 63.100 -0.336 0.000 0.808 201 P CB 1.591 32.944 31.700 -0.578 0.000 0.966 202 N N 1.055 119.495 118.700 -0.434 0.000 2.342 202 N HA 0.117 4.858 4.740 0.001 0.000 0.293 202 N C 0.843 176.181 175.510 -0.287 0.000 1.026 202 N CA -0.495 52.212 53.050 -0.571 0.000 0.857 202 N CB 1.262 38.926 38.487 -1.372 0.000 1.256 202 N HN 0.204 nan 8.380 nan 0.000 0.484 203 E N 1.506 121.605 120.200 -0.168 0.000 2.268 203 E HA -0.047 4.304 4.350 0.001 0.000 0.195 203 E C 0.919 177.574 176.600 0.093 0.000 0.995 203 E CA 0.680 57.065 56.400 -0.025 0.000 0.836 203 E CB 0.142 29.845 29.700 0.005 0.000 0.763 203 E HN 0.709 nan 8.360 nan 0.000 0.491 204 G N 0.546 109.351 108.800 0.008 0.000 3.448 204 G HA2 -0.033 3.928 3.960 0.001 0.000 0.261 204 G HA3 -0.033 3.928 3.960 0.001 0.000 0.261 204 G C -0.219 174.735 174.900 0.091 0.000 1.173 204 G CA -0.236 44.905 45.100 0.069 0.000 0.835 204 G HN -0.041 nan 8.290 nan 0.000 0.534 205 D N -0.586 119.879 120.400 0.109 0.000 2.517 205 D HA 0.229 4.870 4.640 0.001 0.000 0.263 205 D C 0.745 177.189 176.300 0.240 0.000 1.233 205 D CA -0.827 53.255 54.000 0.137 0.000 0.849 205 D CB -0.159 40.658 40.800 0.028 0.000 1.261 205 D HN 0.086 nan 8.370 nan 0.000 0.516 206 F N 0.425 120.407 119.950 0.054 0.000 2.293 206 F HA -0.046 4.482 4.527 0.001 0.000 0.300 206 F C 2.302 178.202 175.800 0.167 0.000 1.086 206 F CA 0.618 58.690 58.000 0.120 0.000 1.375 206 F CB 0.329 39.399 39.000 0.117 0.000 1.045 206 F HN 0.319 nan 8.300 nan 0.000 0.516 207 E N 0.560 120.933 120.200 0.289 0.000 2.038 207 E HA -0.251 4.100 4.350 0.001 0.000 0.195 207 E C 2.367 179.155 176.600 0.313 0.000 1.000 207 E CA 1.128 57.629 56.400 0.168 0.000 0.803 207 E CB -0.154 29.516 29.700 -0.050 0.000 0.750 207 E HN 0.345 nan 8.360 nan 0.000 0.448 208 A N 0.678 123.652 122.820 0.257 0.000 1.930 208 A HA -0.152 4.169 4.320 0.001 0.000 0.217 208 A C 2.079 179.808 177.584 0.241 0.000 1.175 208 A CA 0.966 53.160 52.037 0.261 0.000 0.627 208 A CB -0.512 18.630 19.000 0.236 0.000 0.815 208 A HN 0.328 nan 8.150 nan 0.000 0.443 209 L N -0.224 121.116 121.223 0.195 0.000 2.083 209 L HA -0.064 4.277 4.340 0.001 0.000 0.209 209 L C 2.699 179.738 176.870 0.282 0.000 1.083 209 L CA 1.992 56.916 54.840 0.139 0.000 0.752 209 L CB -0.723 41.366 42.059 0.050 0.000 0.899 209 L HN 0.351 nan 8.230 nan 0.000 0.433 210 A N -0.672 122.354 122.820 0.343 0.000 1.933 210 A HA -0.104 4.216 4.320 0.001 0.000 0.218 210 A C 2.332 180.057 177.584 0.235 0.000 1.175 210 A CA 1.467 53.697 52.037 0.322 0.000 0.628 210 A CB -1.521 17.745 19.000 0.442 0.000 0.814 210 A HN 0.510 nan 8.150 nan 0.000 0.444 211 G N -1.098 107.909 108.800 0.344 0.000 2.479 211 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 211 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 211 G C 1.382 176.489 174.900 0.345 0.000 1.115 211 G CA 0.879 46.223 45.100 0.407 0.000 0.757 211 G HN 0.537 nan 8.290 nan 0.000 0.560 212 Q N 0.044 119.983 119.800 0.231 0.000 2.432 212 Q HA 0.243 4.583 4.340 0.001 0.000 0.205 212 Q C 2.471 178.590 176.000 0.198 0.000 0.945 212 Q CA 0.828 56.719 55.803 0.147 0.000 0.924 212 Q CB 0.131 28.727 28.738 -0.237 0.000 1.016 212 Q HN 0.499 nan 8.270 nan 0.000 0.503 213 A N 0.053 122.962 122.820 0.148 0.000 1.997 213 A HA 0.230 4.551 4.320 0.001 0.000 0.212 213 A C 1.969 179.421 177.584 -0.220 0.000 1.178 213 A CA 1.110 53.113 52.037 -0.057 0.000 0.698 213 A CB -0.049 18.868 19.000 -0.138 0.000 0.842 213 A HN 0.371 nan 8.150 nan 0.000 0.458 214 G N -1.825 106.836 108.800 -0.232 0.000 2.944 214 G HA2 0.385 4.346 3.960 0.001 0.000 0.220 214 G HA3 0.385 4.346 3.960 0.001 0.000 0.220 214 G C -0.086 174.651 174.900 -0.272 0.000 1.100 214 G CA -0.192 44.731 45.100 -0.294 0.000 0.780 214 G HN 0.197 nan 8.290 nan 0.000 0.539 215 F N 1.445 121.391 119.950 -0.007 0.000 2.404 215 F HA 0.663 5.191 4.527 0.001 0.000 0.345 215 F C 0.872 176.652 175.800 -0.033 0.000 1.110 215 F CA -1.005 57.003 58.000 0.013 0.000 1.130 215 F CB 1.698 40.742 39.000 0.073 0.000 1.129 215 F HN 0.055 nan 8.300 nan 0.000 0.500 216 G N 1.363 110.275 108.800 0.186 0.000 3.013 216 G HA2 0.552 4.513 3.960 0.001 0.000 0.278 216 G HA3 0.552 4.513 3.960 0.001 0.000 0.278 216 G C -1.615 173.360 174.900 0.126 0.000 1.353 216 G CA -0.754 44.405 45.100 0.099 0.000 1.043 216 G HN 0.385 nan 8.290 nan 0.000 0.523 217 D N -0.913 119.570 120.400 0.139 0.000 2.248 217 D HA 0.698 5.339 4.640 0.001 0.000 0.246 217 D C 0.371 176.751 176.300 0.134 0.000 1.027 217 D CA 0.187 54.272 54.000 0.141 0.000 0.853 217 D CB 1.788 42.695 40.800 0.178 0.000 1.243 217 D HN 0.771 nan 8.370 nan 0.000 0.462 218 G N -0.864 108.008 108.800 0.120 0.000 2.451 218 G HA2 0.672 4.633 3.960 0.001 0.000 0.292 218 G HA3 0.672 4.633 3.960 0.001 0.000 0.292 218 G C -1.945 173.091 174.900 0.226 0.000 1.427 218 G CA -0.467 44.739 45.100 0.177 0.000 0.792 218 G HN 0.583 nan 8.290 nan 0.000 0.498 219 A N -1.187 121.819 122.820 0.310 0.000 2.486 219 A HA 0.972 5.293 4.320 0.001 0.000 0.300 219 A C -0.076 177.582 177.584 0.124 0.000 1.048 219 A CA 0.068 52.221 52.037 0.194 0.000 0.696 219 A CB 1.880 20.935 19.000 0.090 0.000 1.278 219 A HN 2.130 nan 8.150 nan 0.000 0.405 220 G N -0.392 108.411 108.800 0.005 0.000 2.519 220 G HA2 0.855 4.816 3.960 0.001 0.000 0.307 220 G HA3 0.855 4.816 3.960 0.001 0.000 0.307 220 G C -0.684 173.972 174.900 -0.408 0.000 1.266 220 G CA -0.017 44.962 45.100 -0.201 0.000 0.970 220 G HN 1.866 nan 8.290 nan 0.000 0.481 221 A N -0.041 122.548 122.820 -0.384 0.000 2.486 221 A HA 0.869 5.190 4.320 0.001 0.000 0.300 221 A C -0.571 176.848 177.584 -0.276 0.000 1.048 221 A CA -0.336 51.478 52.037 -0.372 0.000 0.696 221 A CB 1.787 20.632 19.000 -0.258 0.000 1.278 221 A HN 2.166 nan 8.150 nan 0.000 0.405 222 V N -0.714 119.051 119.914 -0.248 0.000 3.040 222 V HA 0.890 5.011 4.120 0.001 0.000 0.312 222 V C -0.726 175.254 176.094 -0.190 0.000 1.115 222 V CA -0.853 61.371 62.300 -0.127 0.000 0.998 222 V CB 1.572 33.407 31.823 0.020 0.000 1.042 222 V HN 0.802 nan 8.190 nan 0.000 0.433 223 V N 3.069 122.845 119.914 -0.230 0.000 2.370 223 V HA 0.530 4.651 4.120 0.001 0.000 0.279 223 V C -0.100 175.839 176.094 -0.258 0.000 1.029 223 V CA -0.356 61.704 62.300 -0.401 0.000 0.870 223 V CB 1.416 32.731 31.823 -0.847 0.000 0.984 223 V HN 0.763 nan 8.190 nan 0.000 0.451 224 V N 4.420 124.206 119.914 -0.213 0.000 2.384 224 V HA 0.898 5.019 4.120 0.001 0.000 0.287 224 V C 0.528 176.553 176.094 -0.115 0.000 1.020 224 V CA -0.082 62.149 62.300 -0.114 0.000 0.850 224 V CB 1.461 33.244 31.823 -0.067 0.000 0.987 224 V HN 1.000 nan 8.190 nan 0.000 0.436 225 G N 2.892 111.656 108.800 -0.059 0.000 2.690 225 G HA2 0.781 4.742 3.960 0.001 0.000 0.293 225 G HA3 0.781 4.742 3.960 0.001 0.000 0.293 225 G C -0.962 173.945 174.900 0.012 0.000 1.399 225 G CA -0.199 44.889 45.100 -0.021 0.000 0.890 225 G HN 0.989 nan 8.290 nan 0.000 0.485 226 A N 0.476 123.305 122.820 0.016 0.000 2.269 226 A HA 0.720 5.041 4.320 0.001 0.000 0.319 226 A C -0.070 177.537 177.584 0.038 0.000 1.110 226 A CA -0.193 51.859 52.037 0.025 0.000 0.847 226 A CB 0.341 19.351 19.000 0.015 0.000 1.161 226 A HN 1.055 nan 8.150 nan 0.000 0.497 227 D N -0.131 120.291 120.400 0.037 0.000 3.038 227 D HA -0.101 4.539 4.640 0.001 0.000 0.229 227 D C -2.342 173.987 176.300 0.048 0.000 1.182 227 D CA 0.697 54.720 54.000 0.038 0.000 0.852 227 D CB -1.575 39.246 40.800 0.034 0.000 0.932 227 D HN 0.379 nan 8.370 nan 0.000 0.406 228 P HA 0.097 nan 4.420 nan 0.000 0.271 228 P C 0.423 177.750 177.300 0.045 0.000 1.216 228 P CA -0.808 62.330 63.100 0.063 0.000 0.771 228 P CB 0.653 32.388 31.700 0.057 0.000 0.864 229 L N 2.734 123.985 121.223 0.047 0.000 2.534 229 L HA 0.030 4.371 4.340 0.001 0.000 0.271 229 L C 1.169 178.041 176.870 0.003 0.000 1.178 229 L CA 0.446 55.297 54.840 0.018 0.000 0.907 229 L CB -1.275 40.786 42.059 0.004 0.000 1.164 229 L HN 0.469 nan 8.230 nan 0.000 0.482 230 E N 2.844 123.042 120.200 -0.003 0.000 2.415 230 E HA 0.214 4.565 4.350 0.001 0.000 0.260 230 E C 1.060 177.647 176.600 -0.022 0.000 1.016 230 E CA 0.774 57.168 56.400 -0.011 0.000 0.924 230 E CB 0.227 29.921 29.700 -0.011 0.000 0.961 230 E HN 0.844 nan 8.360 nan 0.000 0.459 231 G N 3.894 112.678 108.800 -0.027 0.000 2.153 231 G HA2 -0.263 3.697 3.960 0.001 0.000 0.252 231 G HA3 -0.263 3.697 3.960 0.001 0.000 0.252 231 G C 0.546 175.419 174.900 -0.045 0.000 0.994 231 G CA 0.653 45.730 45.100 -0.037 0.000 0.698 231 G HN 0.624 nan 8.290 nan 0.000 0.521 232 I N -1.278 119.266 120.570 -0.043 0.000 4.193 232 I HA 0.267 4.438 4.170 0.001 0.000 0.287 232 I C 0.823 176.904 176.117 -0.060 0.000 1.175 232 I CA -0.041 61.219 61.300 -0.067 0.000 1.320 232 I CB 0.410 38.359 38.000 -0.085 0.000 1.523 232 I HN 0.072 nan 8.210 nan 0.000 0.450 233 E N 2.994 123.185 120.200 -0.014 0.000 2.166 233 E HA 0.341 4.691 4.350 0.001 0.000 0.275 233 E C -0.853 175.771 176.600 0.040 0.000 0.941 233 E CA -0.646 55.782 56.400 0.046 0.000 0.784 233 E CB 1.504 31.280 29.700 0.127 0.000 1.115 233 E HN 0.022 nan 8.360 nan 0.000 0.399 234 K N 2.256 122.682 120.400 0.044 0.000 2.425 234 K HA 0.443 4.763 4.320 0.001 0.000 0.259 234 K C -2.947 173.662 176.600 0.015 0.000 0.978 234 K CA -2.248 54.048 56.287 0.015 0.000 0.883 234 K CB 0.979 33.474 32.500 -0.009 0.000 1.110 234 K HN 0.053 nan 8.250 nan 0.000 0.436 235 P HA 0.172 nan 4.420 nan 0.000 0.271 235 P C 0.016 177.273 177.300 -0.071 0.000 1.216 235 P CA -0.365 62.734 63.100 -0.002 0.000 0.776 235 P CB 0.655 32.361 31.700 0.010 0.000 0.881 236 I N 0.575 121.084 120.570 -0.101 0.000 2.731 236 I HA 0.025 4.196 4.170 0.001 0.000 0.260 236 I C 0.127 175.913 176.117 -0.553 0.000 1.138 236 I CA 0.942 62.051 61.300 -0.318 0.000 1.461 236 I CB -0.065 37.776 38.000 -0.265 0.000 1.128 236 I HN 0.289 nan 8.210 nan 0.000 0.438 237 Y N -0.139 120.163 120.300 0.003 0.000 2.597 237 Y HA 0.436 4.987 4.550 0.001 0.000 0.340 237 Y C -0.522 175.395 175.900 0.027 0.000 1.097 237 Y CA -1.252 56.861 58.100 0.022 0.000 1.037 237 Y CB 1.245 39.744 38.460 0.065 0.000 1.305 237 Y HN -0.145 nan 8.280 nan 0.000 0.463 238 E N 1.850 122.177 120.200 0.212 0.000 2.179 238 E HA 0.501 4.851 4.350 0.001 0.000 0.275 238 E C -1.129 175.560 176.600 0.148 0.000 0.945 238 E CA -0.674 55.808 56.400 0.137 0.000 0.792 238 E CB 1.882 31.634 29.700 0.088 0.000 1.125 238 E HN 0.418 nan 8.360 nan 0.000 0.397 239 I N 2.945 123.580 120.570 0.109 0.000 2.308 239 I HA 0.093 4.264 4.170 0.001 0.000 0.293 239 I C 0.965 177.139 176.117 0.094 0.000 1.078 239 I CA 0.086 61.437 61.300 0.084 0.000 1.292 239 I CB 1.016 39.046 38.000 0.050 0.000 1.423 239 I HN 0.675 nan 8.210 nan 0.000 0.493 240 A N 5.455 128.354 122.820 0.131 0.000 1.975 240 A HA 0.598 4.919 4.320 0.001 0.000 0.215 240 A C 1.008 178.630 177.584 0.063 0.000 1.170 240 A CA 0.959 53.085 52.037 0.148 0.000 0.656 240 A CB 0.147 19.328 19.000 0.301 0.000 0.821 240 A HN 0.750 nan 8.150 nan 0.000 0.449 241 A N -2.275 120.563 122.820 0.031 0.000 2.599 241 A HA 0.708 5.029 4.320 0.001 0.000 0.294 241 A C -0.919 176.657 177.584 -0.013 0.000 1.055 241 A CA 0.106 52.140 52.037 -0.004 0.000 0.683 241 A CB 0.275 19.255 19.000 -0.033 0.000 1.278 241 A HN 1.766 nan 8.150 nan 0.000 0.412 242 A N 1.581 124.392 122.820 -0.015 0.000 2.513 242 A HA 0.825 5.146 4.320 0.001 0.000 0.296 242 A C -0.690 176.887 177.584 -0.011 0.000 1.052 242 A CA 0.180 52.208 52.037 -0.016 0.000 0.714 242 A CB 1.066 20.060 19.000 -0.009 0.000 1.279 242 A HN 2.377 nan 8.150 nan 0.000 0.397 243 M N 1.160 120.754 119.600 -0.010 0.000 2.644 243 M HA 0.688 5.169 4.480 0.001 0.000 0.273 243 M C -1.728 174.574 176.300 0.002 0.000 1.253 243 M CA -0.510 54.787 55.300 -0.005 0.000 0.852 243 M CB 2.000 34.594 32.600 -0.010 0.000 1.708 243 M HN 0.771 nan 8.290 nan 0.000 0.471 244 Q N 1.623 121.427 119.800 0.006 0.000 2.375 244 Q HA 0.578 4.919 4.340 0.001 0.000 0.271 244 Q C -1.764 174.235 176.000 -0.002 0.000 1.074 244 Q CA -0.394 55.414 55.803 0.007 0.000 0.808 244 Q CB 2.874 31.623 28.738 0.018 0.000 1.327 244 Q HN 0.861 nan 8.270 nan 0.000 0.441 245 E N 1.467 121.661 120.200 -0.010 0.000 2.416 245 E HA 0.590 4.941 4.350 0.001 0.000 0.273 245 E C -1.349 175.234 176.600 -0.027 0.000 0.935 245 E CA -0.813 55.579 56.400 -0.013 0.000 0.784 245 E CB 2.144 31.839 29.700 -0.009 0.000 1.301 245 E HN 0.420 nan 8.360 nan 0.000 0.454 246 T N 0.996 115.538 114.554 -0.021 0.000 2.824 246 T HA 0.349 4.700 4.350 0.001 0.000 0.280 246 T C -0.403 174.287 174.700 -0.016 0.000 0.995 246 T CA -0.629 61.457 62.100 -0.025 0.000 1.009 246 T CB 1.383 70.244 68.868 -0.012 0.000 0.955 246 T HN 0.333 nan 8.240 nan 0.000 0.452 247 V N 2.953 122.856 119.914 -0.018 0.000 2.461 247 V HA 0.506 4.626 4.120 0.001 0.000 0.275 247 V C 0.836 176.930 176.094 0.001 0.000 1.047 247 V CA -0.965 61.328 62.300 -0.012 0.000 0.955 247 V CB 0.699 32.511 31.823 -0.019 0.000 0.988 247 V HN 1.122 nan 8.190 nan 0.000 0.471 248 A N 4.050 126.872 122.820 0.003 0.000 2.498 248 A HA 0.335 4.656 4.320 0.001 0.000 0.239 248 A C 0.822 178.415 177.584 0.016 0.000 1.068 248 A CA 0.019 52.063 52.037 0.011 0.000 0.766 248 A CB -0.413 18.592 19.000 0.009 0.000 1.003 248 A HN 1.080 nan 8.150 nan 0.000 0.497 249 E N 0.368 120.583 120.200 0.024 0.000 2.360 249 E HA -0.207 4.143 4.350 0.001 0.000 0.238 249 E C 0.337 176.960 176.600 0.039 0.000 1.186 249 E CA 0.798 57.216 56.400 0.030 0.000 0.719 249 E CB -1.934 27.780 29.700 0.023 0.000 1.236 249 E HN 0.986 nan 8.360 nan 0.000 0.386 250 S N -1.497 114.231 115.700 0.047 0.000 2.937 250 S HA 0.006 4.477 4.470 0.001 0.000 0.252 250 S C 1.421 176.078 174.600 0.095 0.000 1.022 250 S CA -0.231 58.005 58.200 0.060 0.000 1.079 250 S CB 0.539 63.761 63.200 0.036 0.000 1.035 250 S HN 0.335 nan 8.310 nan 0.000 0.594 251 Q N 1.843 121.707 119.800 0.106 0.000 2.226 251 Q HA -0.028 4.313 4.340 0.001 0.000 0.204 251 Q C 1.543 177.700 176.000 0.261 0.000 0.975 251 Q CA 2.054 57.950 55.803 0.155 0.000 0.866 251 Q CB -1.126 27.694 28.738 0.136 0.000 0.915 251 Q HN 0.576 nan 8.270 nan 0.000 0.440 252 G N 0.252 109.186 108.800 0.222 0.000 2.985 252 G HA2 0.240 4.201 3.960 0.001 0.000 0.209 252 G HA3 0.240 4.201 3.960 0.001 0.000 0.209 252 G C 1.437 176.557 174.900 0.367 0.000 1.165 252 G CA 0.409 45.677 45.100 0.279 0.000 0.776 252 G HN 0.502 nan 8.290 nan 0.000 0.541 253 A N -0.567 122.410 122.820 0.262 0.000 1.933 253 A HA 0.398 4.718 4.320 0.001 0.000 0.218 253 A C 0.916 178.652 177.584 0.253 0.000 1.175 253 A CA 1.546 53.709 52.037 0.210 0.000 0.628 253 A CB -0.022 19.050 19.000 0.121 0.000 0.814 253 A HN 0.908 nan 8.150 nan 0.000 0.444 254 V N -3.377 116.650 119.914 0.189 0.000 3.108 254 V HA 0.627 4.748 4.120 0.001 0.000 0.287 254 V C -0.247 175.585 176.094 -0.438 0.000 1.436 254 V CA 0.247 62.515 62.300 -0.053 0.000 1.001 254 V CB 1.636 33.485 31.823 0.044 0.000 1.141 254 V HN 1.356 nan 8.190 nan 0.000 0.443 255 G N 2.545 110.730 108.800 -1.025 0.000 2.356 255 G HA2 0.774 4.735 3.960 0.001 0.000 0.281 255 G HA3 0.774 4.735 3.960 0.001 0.000 0.281 255 G C -0.236 174.304 174.900 -0.599 0.000 1.246 255 G CA 0.135 44.740 45.100 -0.824 0.000 0.889 255 G HN 2.079 nan 8.290 nan 0.000 0.486 256 G N -1.629 107.086 108.800 -0.141 0.000 2.466 256 G HA2 0.600 4.561 3.960 0.001 0.000 0.291 256 G HA3 0.600 4.561 3.960 0.001 0.000 0.291 256 G C -2.132 172.797 174.900 0.048 0.000 1.460 256 G CA -0.672 44.517 45.100 0.148 0.000 0.791 256 G HN 0.884 nan 8.290 nan 0.000 0.505 257 H N -0.432 118.908 119.070 0.451 0.000 2.637 257 H HA 0.540 5.096 4.556 0.001 0.000 0.363 257 H C -1.014 174.102 175.328 -0.353 0.000 1.131 257 H CA -0.704 55.411 56.048 0.112 0.000 1.183 257 H CB 2.358 32.172 29.762 0.086 0.000 1.637 257 H HN 0.457 nan 8.280 nan 0.000 0.531 258 L N 4.062 124.838 121.223 -0.745 0.000 2.257 258 L HA 0.358 4.698 4.340 0.001 0.000 0.290 258 L C -0.321 176.041 176.870 -0.846 0.000 1.044 258 L CA -0.153 53.933 54.840 -1.257 0.000 0.810 258 L CB -0.098 41.063 42.059 -1.497 0.000 1.193 258 L HN 0.486 nan 8.230 nan 0.000 0.425 259 R N 3.399 123.325 120.500 -0.956 0.000 2.987 259 R HA 0.591 4.931 4.340 0.001 0.000 0.248 259 R C 0.684 176.379 176.300 -1.009 0.000 1.264 259 R CA -0.194 55.273 56.100 -1.055 0.000 1.026 259 R CB 0.602 29.970 30.300 -1.553 0.000 1.286 259 R HN 0.550 nan 8.270 nan 0.000 0.483 260 A N 0.663 123.000 122.820 -0.805 0.000 2.070 260 A HA -0.138 4.183 4.320 0.001 0.000 0.220 260 A C 1.359 178.804 177.584 -0.232 0.000 1.159 260 A CA 1.574 53.331 52.037 -0.466 0.000 0.656 260 A CB -0.754 18.081 19.000 -0.276 0.000 0.800 260 A HN 0.538 nan 8.150 nan 0.000 0.453 261 F N -2.103 117.767 119.950 -0.132 0.000 2.797 261 F HA 0.492 5.020 4.527 0.001 0.000 0.302 261 F C 1.016 176.796 175.800 -0.034 0.000 1.130 261 F CA -0.514 57.438 58.000 -0.081 0.000 1.387 261 F CB -1.051 37.860 39.000 -0.148 0.000 1.107 261 F HN 0.460 nan 8.300 nan 0.000 0.577 262 G N -0.095 108.701 108.800 -0.006 0.000 2.466 262 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 262 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 262 G C -1.197 173.654 174.900 -0.081 0.000 1.237 262 G CA -0.683 44.469 45.100 0.086 0.000 0.954 262 G HN 0.317 nan 8.290 nan 0.000 0.580 263 W N 0.535 121.869 121.300 0.056 0.000 2.417 263 W HA 0.658 5.319 4.660 0.001 0.000 0.317 263 W C 0.569 176.927 176.519 -0.268 0.000 1.121 263 W CA 0.384 57.638 57.345 -0.152 0.000 1.208 263 W CB 2.143 31.419 29.460 -0.308 0.000 1.253 263 W HN 0.617 nan 8.180 nan 0.000 0.533 264 T N 3.190 117.747 114.554 0.004 0.000 2.906 264 T HA 0.680 5.031 4.350 0.001 0.000 0.295 264 T C -1.552 173.024 174.700 -0.207 0.000 1.061 264 T CA -0.581 61.443 62.100 -0.126 0.000 1.000 264 T CB 0.509 69.436 68.868 0.099 0.000 1.103 264 T HN 0.074 nan 8.240 nan 0.000 0.486 265 F N 3.448 123.585 119.950 0.312 0.000 2.532 265 F HA 0.624 5.152 4.527 0.001 0.000 0.321 265 F C -0.379 175.596 175.800 0.291 0.000 1.089 265 F CA -1.159 56.983 58.000 0.237 0.000 0.926 265 F CB 1.334 40.480 39.000 0.244 0.000 1.168 265 F HN 0.582 nan 8.300 nan 0.000 0.459 266 Y N 1.202 121.732 120.300 0.385 0.000 2.524 266 Y HA 0.883 5.434 4.550 0.001 0.000 0.344 266 Y C -1.341 174.736 175.900 0.295 0.000 1.012 266 Y CA -2.509 55.715 58.100 0.207 0.000 1.068 266 Y CB 1.639 40.169 38.460 0.117 0.000 1.249 266 Y HN 0.499 nan 8.280 nan 0.000 0.468 267 F N 0.089 120.258 119.950 0.365 0.000 2.693 267 F HA 0.737 5.264 4.527 0.001 0.000 0.309 267 F C -2.188 173.753 175.800 0.235 0.000 1.129 267 F CA -1.793 56.354 58.000 0.245 0.000 0.948 267 F CB 1.058 40.150 39.000 0.152 0.000 1.315 267 F HN 0.580 nan 8.300 nan 0.000 0.447 268 L N 2.382 123.834 121.223 0.380 0.000 2.379 268 L HA 0.397 4.738 4.340 0.001 0.000 0.269 268 L C 0.942 178.041 176.870 0.380 0.000 1.084 268 L CA -0.832 54.163 54.840 0.259 0.000 0.802 268 L CB 1.006 43.173 42.059 0.180 0.000 1.175 268 L HN 0.703 nan 8.230 nan 0.000 0.448 269 N N 0.905 119.767 118.700 0.271 0.000 2.364 269 N HA -0.140 4.601 4.740 0.001 0.000 0.183 269 N C 1.131 176.732 175.510 0.152 0.000 1.022 269 N CA 0.864 54.068 53.050 0.256 0.000 0.883 269 N CB 0.141 38.732 38.487 0.173 0.000 0.965 269 N HN 0.591 nan 8.380 nan 0.000 0.438 270 Q N 0.223 120.093 119.800 0.116 0.000 2.246 270 Q HA 0.075 4.416 4.340 0.001 0.000 0.202 270 Q C 1.681 177.705 176.000 0.040 0.000 0.883 270 Q CA -0.189 55.650 55.803 0.059 0.000 0.952 270 Q CB -0.346 28.416 28.738 0.040 0.000 1.078 270 Q HN 0.172 nan 8.270 nan 0.000 0.493 271 L N 2.236 123.504 121.223 0.074 0.000 2.051 271 L HA -0.111 4.230 4.340 0.001 0.000 0.214 271 L C -0.900 175.940 176.870 -0.051 0.000 1.076 271 L CA 2.155 57.017 54.840 0.037 0.000 0.758 271 L CB -1.424 40.684 42.059 0.082 0.000 0.890 271 L HN 0.070 nan 8.230 nan 0.000 0.433 272 P HA -0.193 nan 4.420 nan 0.000 0.215 272 P C 1.565 178.780 177.300 -0.142 0.000 1.157 272 P CA 2.273 65.293 63.100 -0.132 0.000 0.874 272 P CB -0.239 31.394 31.700 -0.111 0.000 0.790 273 A N -0.880 121.885 122.820 -0.093 0.000 1.898 273 A HA -0.153 4.168 4.320 0.001 0.000 0.216 273 A C 2.213 179.742 177.584 -0.093 0.000 1.181 273 A CA 1.339 53.323 52.037 -0.089 0.000 0.620 273 A CB -1.619 17.349 19.000 -0.053 0.000 0.819 273 A HN 0.097 nan 8.150 nan 0.000 0.442 274 I N -0.260 120.268 120.570 -0.070 0.000 2.151 274 I HA -0.311 3.859 4.170 0.001 0.000 0.243 274 I C 2.310 178.358 176.117 -0.115 0.000 1.080 274 I CA 1.578 62.840 61.300 -0.064 0.000 1.339 274 I CB -0.386 37.601 38.000 -0.022 0.000 1.039 274 I HN 0.318 nan 8.210 nan 0.000 0.409 275 I N 0.569 121.032 120.570 -0.178 0.000 2.163 275 I HA -0.243 3.928 4.170 0.001 0.000 0.240 275 I C 2.829 178.768 176.117 -0.296 0.000 1.081 275 I CA 1.309 62.433 61.300 -0.295 0.000 1.353 275 I CB -0.539 37.147 38.000 -0.523 0.000 1.054 275 I HN 0.159 nan 8.210 nan 0.000 0.407 276 A N 0.509 123.164 122.820 -0.276 0.000 1.908 276 A HA -0.253 4.068 4.320 0.001 0.000 0.218 276 A C 1.852 179.318 177.584 -0.197 0.000 1.181 276 A CA 2.226 54.109 52.037 -0.257 0.000 0.627 276 A CB -0.635 18.230 19.000 -0.225 0.000 0.818 276 A HN 0.372 nan 8.150 nan 0.000 0.445 277 D N -0.271 120.042 120.400 -0.146 0.000 2.348 277 D HA -0.020 4.621 4.640 0.001 0.000 0.216 277 D C 0.539 176.785 176.300 -0.089 0.000 0.970 277 D CA 0.557 54.496 54.000 -0.101 0.000 0.889 277 D CB -0.130 40.627 40.800 -0.071 0.000 0.912 277 D HN 0.416 nan 8.370 nan 0.000 0.524 278 N N 0.167 118.801 118.700 -0.110 0.000 2.351 278 N HA 0.062 4.803 4.740 0.001 0.000 0.254 278 N C 0.700 176.151 175.510 -0.098 0.000 1.241 278 N CA -0.066 52.933 53.050 -0.085 0.000 0.883 278 N CB 1.104 39.548 38.487 -0.072 0.000 1.202 278 N HN 0.039 nan 8.380 nan 0.000 0.512 279 L N 0.222 121.364 121.223 -0.135 0.000 2.286 279 L HA 0.282 4.623 4.340 0.001 0.000 0.203 279 L C 2.422 179.213 176.870 -0.131 0.000 1.068 279 L CA 1.056 55.805 54.840 -0.151 0.000 0.811 279 L CB -0.951 40.967 42.059 -0.235 0.000 0.989 279 L HN 0.135 nan 8.230 nan 0.000 0.467 280 G N -0.351 108.375 108.800 -0.123 0.000 2.556 280 G HA2 -0.388 3.573 3.960 0.001 0.000 0.220 280 G HA3 -0.388 3.573 3.960 0.001 0.000 0.220 280 G C 1.826 176.770 174.900 0.073 0.000 1.156 280 G CA 1.219 46.309 45.100 -0.017 0.000 0.766 280 G HN 0.303 nan 8.290 nan 0.000 0.583 281 R N 0.314 120.834 120.500 0.034 0.000 2.083 281 R HA -0.108 4.233 4.340 0.001 0.000 0.237 281 R C 2.887 179.209 176.300 0.037 0.000 1.137 281 R CA 1.999 58.123 56.100 0.039 0.000 0.951 281 R CB -0.336 29.972 30.300 0.014 0.000 0.851 281 R HN 0.410 nan 8.270 nan 0.000 0.434 282 S N 1.015 116.721 115.700 0.011 0.000 2.356 282 S HA -0.115 4.356 4.470 0.001 0.000 0.223 282 S C 1.981 176.595 174.600 0.025 0.000 1.032 282 S CA 1.287 59.491 58.200 0.007 0.000 1.005 282 S CB -0.293 62.902 63.200 -0.008 0.000 0.867 282 S HN 0.287 nan 8.310 nan 0.000 0.449 283 L N 1.006 122.248 121.223 0.032 0.000 2.093 283 L HA -0.080 4.261 4.340 0.001 0.000 0.208 283 L C 2.734 179.749 176.870 0.242 0.000 1.085 283 L CA 1.211 56.107 54.840 0.093 0.000 0.755 283 L CB -0.519 41.508 42.059 -0.054 0.000 0.904 283 L HN 0.264 nan 8.230 nan 0.000 0.435 284 E N 0.720 121.082 120.200 0.269 0.000 2.051 284 E HA -0.259 4.092 4.350 0.001 0.000 0.192 284 E C 2.273 178.916 176.600 0.072 0.000 0.991 284 E CA 1.349 57.868 56.400 0.198 0.000 0.799 284 E CB -0.005 29.791 29.700 0.162 0.000 0.748 284 E HN 0.134 nan 8.360 nan 0.000 0.449 285 R N -0.553 119.975 120.500 0.046 0.000 2.096 285 R HA -0.058 4.283 4.340 0.001 0.000 0.235 285 R C 2.072 178.360 176.300 -0.020 0.000 1.127 285 R CA 1.419 57.522 56.100 0.006 0.000 0.968 285 R CB -0.317 29.985 30.300 0.004 0.000 0.861 285 R HN 0.256 nan 8.270 nan 0.000 0.440 286 A N -0.279 122.532 122.820 -0.015 0.000 1.897 286 A HA -0.008 4.313 4.320 0.001 0.000 0.215 286 A C 1.901 179.425 177.584 -0.101 0.000 1.181 286 A CA 0.994 52.997 52.037 -0.056 0.000 0.620 286 A CB -0.097 18.870 19.000 -0.055 0.000 0.821 286 A HN 0.320 nan 8.150 nan 0.000 0.443 287 L N -1.859 119.327 121.223 -0.061 0.000 2.537 287 L HA 0.183 4.524 4.340 0.001 0.000 0.224 287 L C 2.792 179.572 176.870 -0.149 0.000 1.065 287 L CA 0.598 55.365 54.840 -0.120 0.000 0.860 287 L CB -0.314 41.727 42.059 -0.031 0.000 1.086 287 L HN 0.341 nan 8.230 nan 0.000 0.482 288 A N 1.568 124.330 122.820 -0.097 0.000 1.892 288 A HA -0.153 4.167 4.320 0.001 0.000 0.218 288 A C -0.097 177.409 177.584 -0.129 0.000 1.188 288 A CA 1.869 53.843 52.037 -0.106 0.000 0.631 288 A CB -1.826 17.133 19.000 -0.067 0.000 0.822 288 A HN 0.261 nan 8.150 nan 0.000 0.447 289 P HA -0.097 nan 4.420 nan 0.000 0.221 289 P C 0.966 178.142 177.300 -0.205 0.000 1.145 289 P CA 0.828 63.840 63.100 -0.147 0.000 0.795 289 P CB -0.107 31.508 31.700 -0.141 0.000 0.775 290 L N -2.859 118.183 121.223 -0.301 0.000 2.558 290 L HA 0.260 4.601 4.340 0.001 0.000 0.225 290 L C 1.473 178.189 176.870 -0.257 0.000 1.128 290 L CA 0.555 55.145 54.840 -0.417 0.000 0.868 290 L CB -0.907 40.670 42.059 -0.804 0.000 1.006 290 L HN 0.077 nan 8.230 nan 0.000 0.454 291 G N 1.170 109.860 108.800 -0.184 0.000 2.160 291 G HA2 -0.273 3.688 3.960 0.001 0.000 0.251 291 G HA3 -0.273 3.688 3.960 0.001 0.000 0.251 291 G C 0.358 175.188 174.900 -0.118 0.000 1.008 291 G CA 0.324 45.349 45.100 -0.124 0.000 0.724 291 G HN 0.298 nan 8.290 nan 0.000 0.514 292 V N -1.578 118.247 119.914 -0.148 0.000 2.637 292 V HA 0.620 4.741 4.120 0.001 0.000 0.296 292 V C 1.317 177.315 176.094 -0.161 0.000 1.046 292 V CA 0.491 62.719 62.300 -0.120 0.000 1.066 292 V CB 1.060 32.822 31.823 -0.101 0.000 0.968 292 V HN 0.343 nan 8.190 nan 0.000 0.483 293 R N 2.210 122.624 120.500 -0.143 0.000 2.175 293 R HA 0.328 4.668 4.340 0.001 0.000 0.202 293 R C 0.086 176.218 176.300 -0.280 0.000 1.018 293 R CA 0.274 56.262 56.100 -0.185 0.000 1.029 293 R CB 0.376 30.607 30.300 -0.116 0.000 0.959 293 R HN 0.805 nan 8.270 nan 0.000 0.480 294 E N -0.761 119.304 120.200 -0.226 0.000 2.317 294 E HA 0.050 4.401 4.350 0.001 0.000 0.270 294 E C -0.165 176.377 176.600 -0.097 0.000 0.885 294 E CA -0.539 55.715 56.400 -0.242 0.000 0.760 294 E CB 1.144 30.798 29.700 -0.077 0.000 1.227 294 E HN 0.095 nan 8.360 nan 0.000 0.434 295 W N 1.095 122.475 121.300 0.134 0.000 2.392 295 W HA -0.081 4.580 4.660 0.001 0.000 0.279 295 W C 1.515 178.249 176.519 0.360 0.000 1.225 295 W CA 0.047 57.555 57.345 0.272 0.000 1.233 295 W CB 0.032 29.618 29.460 0.211 0.000 1.122 295 W HN 0.346 nan 8.180 nan 0.000 0.561 296 N N 0.467 119.406 118.700 0.398 0.000 2.521 296 N HA -0.087 4.653 4.740 0.001 0.000 0.188 296 N C 0.426 176.099 175.510 0.271 0.000 1.146 296 N CA 0.880 54.125 53.050 0.325 0.000 0.893 296 N CB -0.251 38.352 38.487 0.192 0.000 0.975 296 N HN 0.217 nan 8.380 nan 0.000 0.451 297 D N 0.227 120.766 120.400 0.231 0.000 2.347 297 D HA -0.022 4.619 4.640 0.001 0.000 0.213 297 D C 0.924 177.331 176.300 0.178 0.000 0.985 297 D CA 0.362 54.461 54.000 0.164 0.000 0.879 297 D CB 0.537 41.394 40.800 0.096 0.000 0.919 297 D HN 0.129 nan 8.370 nan 0.000 0.526 298 V N -1.643 118.383 119.914 0.187 0.000 3.046 298 V HA 0.653 4.774 4.120 0.001 0.000 0.316 298 V C -0.201 175.890 176.094 -0.005 0.000 1.104 298 V CA -1.357 60.942 62.300 -0.001 0.000 1.006 298 V CB 1.503 33.155 31.823 -0.284 0.000 1.058 298 V HN -0.048 nan 8.190 nan 0.000 0.440 299 F N 0.105 119.992 119.950 -0.105 0.000 2.370 299 F HA 0.884 5.411 4.527 0.001 0.000 0.319 299 F C -0.973 174.619 175.800 -0.348 0.000 1.129 299 F CA -1.360 56.615 58.000 -0.042 0.000 1.109 299 F CB 0.827 39.854 39.000 0.045 0.000 1.262 299 F HN 0.553 nan 8.300 nan 0.000 0.534 300 W N 1.402 122.851 121.300 0.248 0.000 2.715 300 W HA 0.613 5.274 4.660 0.001 0.000 0.331 300 W C -1.826 174.772 176.519 0.132 0.000 1.031 300 W CA -0.998 56.405 57.345 0.097 0.000 1.237 300 W CB 2.048 31.539 29.460 0.052 0.000 1.378 300 W HN 0.363 nan 8.180 nan 0.000 0.454 301 V N 3.978 124.027 119.914 0.225 0.000 2.284 301 V HA 0.693 4.814 4.120 0.001 0.000 0.274 301 V C 0.105 176.274 176.094 0.125 0.000 1.023 301 V CA -0.840 61.547 62.300 0.144 0.000 0.808 301 V CB 0.438 32.280 31.823 0.033 0.000 1.035 301 V HN 0.588 nan 8.190 nan 0.000 0.445 302 A N 2.861 125.773 122.820 0.153 0.000 2.304 302 A HA 0.650 4.971 4.320 0.001 0.000 0.323 302 A C -0.344 177.275 177.584 0.058 0.000 1.195 302 A CA -0.599 51.528 52.037 0.150 0.000 0.826 302 A CB 0.354 19.454 19.000 0.167 0.000 1.184 302 A HN 0.966 nan 8.150 nan 0.000 0.496 303 H N 4.324 123.328 119.070 -0.111 0.000 2.929 303 H HA 0.238 4.795 4.556 0.001 0.000 0.317 303 H C -1.691 173.516 175.328 -0.202 0.000 1.031 303 H CA -0.943 54.946 56.048 -0.266 0.000 1.466 303 H CB 1.016 30.440 29.762 -0.562 0.000 1.482 303 H HN 0.342 nan 8.280 nan 0.000 0.561 304 P HA 0.030 nan 4.420 nan 0.000 0.221 304 P C 1.103 178.106 177.300 -0.494 0.000 1.155 304 P CA 1.623 64.454 63.100 -0.448 0.000 0.812 304 P CB 0.267 31.771 31.700 -0.326 0.000 0.801 305 G N 1.262 109.587 108.800 -0.791 0.000 5.206 305 G HA2 -0.309 3.652 3.960 0.001 0.000 0.328 305 G HA3 -0.309 3.652 3.960 0.001 0.000 0.328 305 G C 0.167 174.826 174.900 -0.401 0.000 1.382 305 G CA 0.844 45.778 45.100 -0.276 0.000 0.994 305 G HN 0.765 nan 8.290 nan 0.000 0.800 306 N N -2.340 116.034 118.700 -0.544 0.000 3.277 306 N HA 0.330 5.071 4.740 0.001 0.000 0.278 306 N C 0.412 175.523 175.510 -0.664 0.000 1.544 306 N CA 0.208 52.747 53.050 -0.851 0.000 0.869 306 N CB -0.119 38.146 38.487 -0.370 0.000 1.584 306 N HN 0.462 nan 8.380 nan 0.000 0.564 307 W N 0.254 121.182 121.300 -0.619 0.000 2.381 307 W HA -0.006 4.655 4.660 0.001 0.000 0.301 307 W C 1.655 178.048 176.519 -0.211 0.000 1.205 307 W CA 2.391 59.556 57.345 -0.301 0.000 1.285 307 W CB -0.445 28.977 29.460 -0.065 0.000 1.133 307 W HN 0.739 nan 8.180 nan 0.000 0.521 308 A N 0.707 123.533 122.820 0.011 0.000 1.940 308 A HA -0.224 4.097 4.320 0.001 0.000 0.219 308 A C 1.959 179.445 177.584 -0.162 0.000 1.176 308 A CA 1.995 53.996 52.037 -0.059 0.000 0.631 308 A CB -1.008 17.970 19.000 -0.036 0.000 0.814 308 A HN 0.349 nan 8.150 nan 0.000 0.446 309 I N -0.622 119.826 120.570 -0.204 0.000 2.286 309 I HA -0.207 3.964 4.170 0.001 0.000 0.245 309 I C 2.268 178.222 176.117 -0.272 0.000 1.104 309 I CA 1.069 62.233 61.300 -0.227 0.000 1.397 309 I CB -0.294 37.606 38.000 -0.167 0.000 1.072 309 I HN 0.295 nan 8.210 nan 0.000 0.417 310 I N 0.755 121.132 120.570 -0.321 0.000 2.127 310 I HA -0.339 3.832 4.170 0.001 0.000 0.241 310 I C 2.132 178.017 176.117 -0.386 0.000 1.075 310 I CA 1.480 62.558 61.300 -0.370 0.000 1.334 310 I CB -0.573 37.129 38.000 -0.497 0.000 1.040 310 I HN 0.230 nan 8.210 nan 0.000 0.405 311 D N 1.092 121.243 120.400 -0.415 0.000 2.116 311 D HA -0.204 4.437 4.640 0.001 0.000 0.193 311 D C 2.242 178.396 176.300 -0.243 0.000 0.998 311 D CA 1.849 55.655 54.000 -0.322 0.000 0.836 311 D CB -0.298 40.355 40.800 -0.246 0.000 0.951 311 D HN 0.394 nan 8.370 nan 0.000 0.449 312 A N 0.319 123.005 122.820 -0.224 0.000 1.930 312 A HA -0.108 4.212 4.320 0.001 0.000 0.217 312 A C 2.405 179.845 177.584 -0.240 0.000 1.175 312 A CA 0.855 52.773 52.037 -0.199 0.000 0.627 312 A CB -0.613 18.279 19.000 -0.180 0.000 0.815 312 A HN 0.209 nan 8.150 nan 0.000 0.443 313 I N -0.792 119.603 120.570 -0.292 0.000 2.202 313 I HA -0.243 3.928 4.170 0.001 0.000 0.242 313 I C 2.527 178.427 176.117 -0.361 0.000 1.091 313 I CA 1.687 62.781 61.300 -0.344 0.000 1.368 313 I CB -0.415 37.364 38.000 -0.370 0.000 1.058 313 I HN 0.517 nan 8.210 nan 0.000 0.410 314 E N 1.353 121.348 120.200 -0.340 0.000 2.065 314 E HA -0.317 4.034 4.350 0.001 0.000 0.201 314 E C 2.230 178.691 176.600 -0.231 0.000 1.016 314 E CA 1.905 58.120 56.400 -0.309 0.000 0.818 314 E CB -0.092 29.443 29.700 -0.274 0.000 0.749 314 E HN 0.491 nan 8.360 nan 0.000 0.453 315 A N 0.764 123.469 122.820 -0.193 0.000 1.873 315 A HA -0.197 4.124 4.320 0.001 0.000 0.215 315 A C 2.109 179.620 177.584 -0.122 0.000 1.186 315 A CA 1.924 53.881 52.037 -0.133 0.000 0.616 315 A CB -0.497 18.436 19.000 -0.112 0.000 0.823 315 A HN 0.176 nan 8.150 nan 0.000 0.442 316 K N 0.032 120.339 120.400 -0.155 0.000 2.057 316 K HA 0.014 4.335 4.320 0.001 0.000 0.207 316 K C 1.488 178.004 176.600 -0.140 0.000 1.049 316 K CA 1.453 57.656 56.287 -0.141 0.000 0.931 316 K CB -0.428 31.966 32.500 -0.177 0.000 0.714 316 K HN 0.453 nan 8.250 nan 0.000 0.440 317 L N 0.218 121.300 121.223 -0.235 0.000 2.591 317 L HA 0.121 4.461 4.340 0.001 0.000 0.228 317 L C 0.194 177.059 176.870 -0.008 0.000 1.133 317 L CA 0.186 54.878 54.840 -0.246 0.000 0.880 317 L CB -0.230 41.460 42.059 -0.614 0.000 1.033 317 L HN 0.310 nan 8.230 nan 0.000 0.450 318 Q N 0.367 120.138 119.800 -0.049 0.000 2.481 318 Q HA -0.186 4.155 4.340 0.001 0.000 0.272 318 Q C -0.357 175.635 176.000 -0.013 0.000 1.157 318 Q CA 0.352 56.151 55.803 -0.007 0.000 0.935 318 Q CB -1.579 27.192 28.738 0.056 0.000 1.338 318 Q HN 0.463 nan 8.270 nan 0.000 0.494 319 L N 0.934 122.094 121.223 -0.106 0.000 2.416 319 L HA 0.191 4.532 4.340 0.001 0.000 0.272 319 L C 1.178 177.999 176.870 -0.082 0.000 1.161 319 L CA 0.040 54.805 54.840 -0.126 0.000 0.845 319 L CB 0.546 42.403 42.059 -0.336 0.000 1.119 319 L HN 0.209 nan 8.230 nan 0.000 0.464 320 S N 2.166 117.850 115.700 -0.027 0.000 2.593 320 S HA 0.202 4.673 4.470 0.001 0.000 0.269 320 S C -1.821 172.758 174.600 -0.035 0.000 1.334 320 S CA -1.136 57.055 58.200 -0.015 0.000 1.015 320 S CB 0.907 64.120 63.200 0.021 0.000 0.912 320 S HN 0.437 nan 8.310 nan 0.000 0.541 321 P HA -0.131 nan 4.420 nan 0.000 0.220 321 P C 0.987 178.277 177.300 -0.016 0.000 1.144 321 P CA 1.341 64.418 63.100 -0.038 0.000 0.800 321 P CB -0.135 31.557 31.700 -0.013 0.000 0.772 322 D N -0.679 119.731 120.400 0.017 0.000 2.224 322 D HA -0.156 4.484 4.640 0.001 0.000 0.205 322 D C 1.412 177.755 176.300 0.072 0.000 0.965 322 D CA 1.099 55.128 54.000 0.048 0.000 0.852 322 D CB -0.528 40.310 40.800 0.064 0.000 0.947 322 D HN 0.047 nan 8.370 nan 0.000 0.494 323 K N 0.569 121.002 120.400 0.055 0.000 2.032 323 K HA -0.005 4.316 4.320 0.001 0.000 0.209 323 K C 2.097 178.749 176.600 0.088 0.000 1.048 323 K CA 0.700 57.050 56.287 0.105 0.000 0.927 323 K CB -0.372 32.089 32.500 -0.065 0.000 0.712 323 K HN 0.342 nan 8.250 nan 0.000 0.441 324 L N 0.854 122.058 121.223 -0.031 0.000 2.700 324 L HA 0.157 4.498 4.340 0.001 0.000 0.234 324 L C 2.065 178.929 176.870 -0.010 0.000 1.156 324 L CA -0.151 54.665 54.840 -0.040 0.000 0.946 324 L CB 0.162 42.123 42.059 -0.164 0.000 1.216 324 L HN 0.053 nan 8.230 nan 0.000 0.493 325 S N 0.846 116.563 115.700 0.028 0.000 2.372 325 S HA -0.240 4.231 4.470 0.001 0.000 0.227 325 S C 2.219 176.894 174.600 0.125 0.000 1.044 325 S CA 2.644 60.884 58.200 0.066 0.000 1.050 325 S CB -0.097 63.146 63.200 0.071 0.000 0.901 325 S HN 0.676 nan 8.310 nan 0.000 0.447 326 T N -0.192 114.440 114.554 0.131 0.000 2.821 326 T HA 0.115 4.465 4.350 0.001 0.000 0.267 326 T C 1.894 176.719 174.700 0.209 0.000 1.046 326 T CA 1.308 63.511 62.100 0.172 0.000 1.139 326 T CB -0.763 68.196 68.868 0.151 0.000 0.871 326 T HN 0.418 nan 8.240 nan 0.000 0.454 327 A N 2.154 125.061 122.820 0.144 0.000 1.902 327 A HA -0.029 4.292 4.320 0.001 0.000 0.217 327 A C 2.623 180.310 177.584 0.171 0.000 1.181 327 A CA 1.298 53.405 52.037 0.117 0.000 0.623 327 A CB -0.629 18.384 19.000 0.022 0.000 0.818 327 A HN 0.508 nan 8.150 nan 0.000 0.443 328 R N -1.413 119.171 120.500 0.140 0.000 2.080 328 R HA -0.164 4.177 4.340 0.001 0.000 0.236 328 R C 2.375 178.908 176.300 0.388 0.000 1.137 328 R CA 1.526 57.770 56.100 0.240 0.000 0.943 328 R CB -0.688 29.673 30.300 0.103 0.000 0.846 328 R HN 0.803 nan 8.270 nan 0.000 0.431 329 H N 0.719 119.932 119.070 0.238 0.000 2.353 329 H HA -0.075 4.482 4.556 0.001 0.000 0.300 329 H C 1.937 177.421 175.328 0.261 0.000 1.090 329 H CA 1.728 57.911 56.048 0.225 0.000 1.327 329 H CB 0.088 29.960 29.762 0.184 0.000 1.383 329 H HN -0.019 nan 8.280 nan 0.000 0.508 330 V N 1.030 121.153 119.914 0.349 0.000 2.358 330 V HA -0.225 3.896 4.120 0.001 0.000 0.246 330 V C 2.516 178.779 176.094 0.281 0.000 1.047 330 V CA 1.778 64.294 62.300 0.361 0.000 1.035 330 V CB -1.008 31.015 31.823 0.334 0.000 0.658 330 V HN 0.309 nan 8.190 nan 0.000 0.452 331 F N 1.022 121.042 119.950 0.117 0.000 2.161 331 F HA -0.213 4.314 4.527 0.001 0.000 0.300 331 F C 2.448 178.276 175.800 0.047 0.000 1.089 331 F CA 2.294 60.338 58.000 0.073 0.000 1.282 331 F CB -0.574 38.482 39.000 0.092 0.000 1.010 331 F HN 0.079 nan 8.300 nan 0.000 0.485 332 T N -0.468 114.074 114.554 -0.020 0.000 2.942 332 T HA -0.078 4.273 4.350 0.001 0.000 0.265 332 T C 1.687 176.216 174.700 -0.284 0.000 1.062 332 T CA 1.257 63.242 62.100 -0.191 0.000 1.139 332 T CB -0.069 68.792 68.868 -0.012 0.000 0.883 332 T HN 0.228 nan 8.240 nan 0.000 0.468 333 E N -0.500 119.536 120.200 -0.273 0.000 2.400 333 E HA 0.093 4.444 4.350 0.001 0.000 0.195 333 E C 0.492 176.785 176.600 -0.512 0.000 1.012 333 E CA 0.631 56.778 56.400 -0.422 0.000 0.875 333 E CB 0.365 29.721 29.700 -0.575 0.000 0.859 333 E HN 0.639 nan 8.360 nan 0.000 0.498 334 Y N -0.801 119.416 120.300 -0.138 0.000 2.459 334 Y HA 0.316 4.867 4.550 0.001 0.000 0.271 334 Y C 1.116 176.900 175.900 -0.194 0.000 1.063 334 Y CA 0.194 58.240 58.100 -0.089 0.000 1.216 334 Y CB 1.152 39.496 38.460 -0.193 0.000 1.335 334 Y HN 0.035 nan 8.280 nan 0.000 0.550 335 G N 1.610 110.283 108.800 -0.212 0.000 2.760 335 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 335 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 335 G C -0.787 174.108 174.900 -0.008 0.000 1.359 335 G CA -0.509 44.386 45.100 -0.343 0.000 0.861 335 G HN 0.237 nan 8.290 nan 0.000 0.541 336 N N 0.312 119.118 118.700 0.177 0.000 2.405 336 N HA 0.352 5.093 4.740 0.001 0.000 0.260 336 N C 1.090 176.765 175.510 0.276 0.000 1.152 336 N CA -0.066 53.173 53.050 0.316 0.000 0.948 336 N CB 0.209 38.908 38.487 0.353 0.000 1.111 336 N HN 0.477 nan 8.380 nan 0.000 0.485 337 M N 2.812 122.504 119.600 0.154 0.000 2.738 337 M HA 0.046 4.527 4.480 0.001 0.000 0.295 337 M C 0.415 176.766 176.300 0.084 0.000 1.266 337 M CA -0.255 55.094 55.300 0.082 0.000 0.985 337 M CB -0.076 32.483 32.600 -0.069 0.000 1.365 337 M HN 0.529 nan 8.290 nan 0.000 0.492 338 Q N -0.493 119.387 119.800 0.134 0.000 2.049 338 Q HA -0.328 4.013 4.340 0.001 0.000 0.409 338 Q C 1.535 177.503 176.000 -0.053 0.000 0.726 338 Q CA 2.581 58.380 55.803 -0.007 0.000 0.896 338 Q CB -1.597 27.029 28.738 -0.187 0.000 3.134 338 Q HN 0.618 nan 8.270 nan 0.000 0.836 339 S N -0.329 115.309 115.700 -0.104 0.000 2.447 339 S HA 0.083 4.553 4.470 0.001 0.000 0.233 339 S C 1.759 176.421 174.600 0.102 0.000 1.006 339 S CA 1.103 59.252 58.200 -0.084 0.000 0.957 339 S CB -0.277 62.862 63.200 -0.102 0.000 0.773 339 S HN 0.690 nan 8.310 nan 0.000 0.507 340 A N 1.657 124.569 122.820 0.153 0.000 2.067 340 A HA 0.099 4.419 4.320 0.001 0.000 0.217 340 A C 2.277 180.101 177.584 0.399 0.000 1.156 340 A CA 1.403 53.627 52.037 0.310 0.000 0.683 340 A CB -1.298 17.863 19.000 0.268 0.000 0.808 340 A HN 0.569 nan 8.150 nan 0.000 0.455 341 T N -0.414 114.282 114.554 0.236 0.000 2.684 341 T HA -0.179 4.172 4.350 0.001 0.000 0.267 341 T C 1.805 176.651 174.700 0.243 0.000 1.036 341 T CA 1.528 63.745 62.100 0.194 0.000 1.148 341 T CB -0.734 68.245 68.868 0.185 0.000 0.863 341 T HN 0.191 nan 8.240 nan 0.000 0.436 342 V N 0.436 120.439 119.914 0.148 0.000 2.568 342 V HA -0.213 3.908 4.120 0.001 0.000 0.253 342 V C 1.968 178.010 176.094 -0.087 0.000 1.072 342 V CA 1.603 63.890 62.300 -0.021 0.000 1.084 342 V CB -0.703 31.009 31.823 -0.184 0.000 0.676 342 V HN 0.576 nan 8.190 nan 0.000 0.469 343 Y N -1.310 119.071 120.300 0.135 0.000 2.314 343 Y HA -0.049 4.502 4.550 0.002 0.000 0.293 343 Y C 2.080 178.012 175.900 0.054 0.000 1.129 343 Y CA 1.778 59.920 58.100 0.070 0.000 1.201 343 Y CB -0.561 37.910 38.460 0.019 0.000 0.999 343 Y HN 0.295 nan 8.280 nan 0.000 0.541 344 F N -1.119 118.882 119.950 0.086 0.000 2.186 344 F HA -0.188 4.340 4.527 0.001 0.000 0.299 344 F C 2.271 178.101 175.800 0.049 0.000 1.090 344 F CA 1.041 59.037 58.000 -0.006 0.000 1.307 344 F CB -0.978 37.926 39.000 -0.160 0.000 1.019 344 F HN -0.206 nan 8.300 nan 0.000 0.489 345 V N -0.118 119.948 119.914 0.254 0.000 2.343 345 V HA -0.342 3.779 4.120 0.001 0.000 0.247 345 V C 2.440 178.618 176.094 0.139 0.000 1.051 345 V CA 1.876 64.287 62.300 0.186 0.000 1.036 345 V CB -0.578 31.327 31.823 0.137 0.000 0.654 345 V HN 0.371 nan 8.190 nan 0.000 0.451 346 M N 0.166 119.823 119.600 0.095 0.000 2.086 346 M HA -0.221 4.260 4.480 0.001 0.000 0.261 346 M C 2.017 178.405 176.300 0.146 0.000 1.067 346 M CA 2.481 57.834 55.300 0.088 0.000 1.116 346 M CB -0.380 32.240 32.600 0.034 0.000 1.348 346 M HN 0.396 nan 8.290 nan 0.000 0.407 347 D N -0.124 120.344 120.400 0.113 0.000 2.144 347 D HA -0.207 4.434 4.640 0.001 0.000 0.200 347 D C 1.800 178.150 176.300 0.084 0.000 0.978 347 D CA 1.348 55.394 54.000 0.076 0.000 0.833 347 D CB 0.023 40.817 40.800 -0.010 0.000 0.961 347 D HN 0.363 nan 8.370 nan 0.000 0.470 348 E N -0.341 119.929 120.200 0.116 0.000 2.072 348 E HA -0.111 4.240 4.350 0.001 0.000 0.191 348 E C 1.963 178.609 176.600 0.077 0.000 0.985 348 E CA 0.567 57.033 56.400 0.110 0.000 0.801 348 E CB -0.557 29.250 29.700 0.177 0.000 0.750 348 E HN 0.290 nan 8.360 nan 0.000 0.452 349 L N 1.110 122.394 121.223 0.102 0.000 2.012 349 L HA -0.175 4.166 4.340 0.001 0.000 0.210 349 L C 2.268 179.172 176.870 0.057 0.000 1.073 349 L CA 2.461 57.354 54.840 0.088 0.000 0.748 349 L CB -0.715 41.416 42.059 0.120 0.000 0.891 349 L HN 0.182 nan 8.230 nan 0.000 0.431 350 R N -0.601 119.950 120.500 0.085 0.000 2.115 350 R HA -0.087 4.253 4.340 0.001 0.000 0.226 350 R C 2.030 178.311 176.300 -0.031 0.000 1.100 350 R CA 1.502 57.598 56.100 -0.007 0.000 0.980 350 R CB -0.847 29.425 30.300 -0.047 0.000 0.875 350 R HN 0.274 nan 8.270 nan 0.000 0.445 351 K N 0.516 120.917 120.400 0.001 0.000 2.001 351 K HA 0.030 4.351 4.320 0.001 0.000 0.208 351 K C 2.336 178.935 176.600 -0.001 0.000 1.048 351 K CA 1.584 57.870 56.287 -0.002 0.000 0.932 351 K CB -0.138 32.369 32.500 0.012 0.000 0.715 351 K HN 0.112 nan 8.250 nan 0.000 0.437 352 R N 0.558 121.058 120.500 -0.001 0.000 2.091 352 R HA -0.111 4.229 4.340 0.001 0.000 0.238 352 R C 2.471 178.771 176.300 0.001 0.000 1.136 352 R CA 1.690 57.787 56.100 -0.005 0.000 0.959 352 R CB -0.311 29.982 30.300 -0.011 0.000 0.856 352 R HN 0.100 nan 8.270 nan 0.000 0.437 353 S N 0.539 116.234 115.700 -0.008 0.000 2.374 353 S HA -0.221 4.250 4.470 0.001 0.000 0.227 353 S C 2.030 176.647 174.600 0.029 0.000 1.037 353 S CA 1.474 59.665 58.200 -0.015 0.000 1.024 353 S CB -0.225 62.935 63.200 -0.066 0.000 0.861 353 S HN 0.525 nan 8.310 nan 0.000 0.456 354 A N 0.794 123.629 122.820 0.024 0.000 1.897 354 A HA 0.029 4.350 4.320 0.001 0.000 0.215 354 A C 2.347 180.010 177.584 0.133 0.000 1.181 354 A CA 1.191 53.278 52.037 0.084 0.000 0.620 354 A CB -0.804 18.189 19.000 -0.012 0.000 0.821 354 A HN 0.332 nan 8.150 nan 0.000 0.443 355 V N 0.208 120.156 119.914 0.057 0.000 2.343 355 V HA -0.232 3.889 4.120 0.001 0.000 0.247 355 V C 2.066 178.174 176.094 0.023 0.000 1.051 355 V CA 2.260 64.584 62.300 0.039 0.000 1.036 355 V CB -0.666 31.168 31.823 0.018 0.000 0.654 355 V HN 0.646 nan 8.190 nan 0.000 0.451 356 E N -0.496 119.712 120.200 0.012 0.000 2.476 356 E HA 0.238 4.589 4.350 0.001 0.000 0.191 356 E C 1.395 177.960 176.600 -0.058 0.000 1.064 356 E CA 0.471 56.862 56.400 -0.016 0.000 0.866 356 E CB 0.103 29.798 29.700 -0.008 0.000 0.952 356 E HN 0.632 nan 8.360 nan 0.000 0.492 357 G N 2.258 111.007 108.800 -0.086 0.000 2.198 357 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 357 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 357 G C 0.079 174.843 174.900 -0.227 0.000 1.025 357 G CA -0.110 44.783 45.100 -0.345 0.000 0.769 357 G HN 0.030 nan 8.290 nan 0.000 0.507 358 R N 0.227 120.707 120.500 -0.034 0.000 2.679 358 R HA 0.416 4.757 4.340 0.001 0.000 0.269 358 R C 1.868 178.195 176.300 0.045 0.000 1.076 358 R CA 0.314 56.409 56.100 -0.008 0.000 1.160 358 R CB 0.567 30.860 30.300 -0.012 0.000 1.054 358 R HN 0.568 nan 8.270 nan 0.000 0.507 359 S N -1.075 114.618 115.700 -0.011 0.000 2.489 359 S HA -0.055 4.415 4.470 0.001 0.000 0.228 359 S C 0.961 175.509 174.600 -0.086 0.000 0.995 359 S CA 0.544 58.726 58.200 -0.031 0.000 0.934 359 S CB -0.120 63.052 63.200 -0.047 0.000 0.771 359 S HN 0.767 nan 8.310 nan 0.000 0.522 360 T N -1.541 112.956 114.554 -0.096 0.000 2.901 360 T HA 0.497 4.848 4.350 0.001 0.000 0.293 360 T C 0.782 175.363 174.700 -0.200 0.000 1.084 360 T CA -0.049 61.955 62.100 -0.161 0.000 1.008 360 T CB 1.309 70.082 68.868 -0.159 0.000 1.170 360 T HN 0.130 nan 8.240 nan 0.000 0.509 361 T N -2.108 112.274 114.554 -0.287 0.000 3.155 361 T HA 0.183 4.534 4.350 0.001 0.000 0.264 361 T C 1.325 175.807 174.700 -0.363 0.000 1.160 361 T CA 0.589 62.469 62.100 -0.366 0.000 1.075 361 T CB -0.671 67.797 68.868 -0.666 0.000 0.921 361 T HN 1.027 nan 8.240 nan 0.000 0.533 362 G N 0.752 109.253 108.800 -0.499 0.000 4.291 362 G HA2 0.395 4.356 3.960 0.001 0.000 0.304 362 G HA3 0.395 4.356 3.960 0.001 0.000 0.304 362 G C -0.105 174.512 174.900 -0.472 0.000 1.264 362 G CA -0.278 44.183 45.100 -1.066 0.000 1.039 362 G HN 0.305 nan 8.290 nan 0.000 0.578 363 D N -0.340 119.933 120.400 -0.212 0.000 2.870 363 D HA -0.167 4.473 4.640 0.001 0.000 0.228 363 D C 1.665 177.953 176.300 -0.019 0.000 1.147 363 D CA 1.981 55.947 54.000 -0.058 0.000 0.757 363 D CB -1.226 39.587 40.800 0.022 0.000 1.091 363 D HN 1.314 nan 8.370 nan 0.000 0.429 364 G N -1.881 106.888 108.800 -0.052 0.000 2.176 364 G HA2 -0.286 3.674 3.960 0.001 0.000 0.253 364 G HA3 -0.286 3.674 3.960 0.001 0.000 0.253 364 G C 0.373 175.284 174.900 0.017 0.000 0.979 364 G CA 0.462 45.550 45.100 -0.020 0.000 0.641 364 G HN 0.570 nan 8.290 nan 0.000 0.530 365 L N -0.134 121.129 121.223 0.067 0.000 2.352 365 L HA 0.572 4.913 4.340 0.001 0.000 0.269 365 L C 1.611 178.574 176.870 0.156 0.000 1.034 365 L CA -0.351 54.583 54.840 0.156 0.000 0.806 365 L CB 1.402 43.630 42.059 0.280 0.000 1.244 365 L HN 0.191 nan 8.230 nan 0.000 0.447 366 Q N 1.071 120.918 119.800 0.078 0.000 2.062 366 Q HA -0.013 4.327 4.340 0.001 0.000 0.196 366 Q C -0.463 175.441 176.000 -0.160 0.000 0.967 366 Q CA 1.010 56.716 55.803 -0.161 0.000 0.832 366 Q CB 0.201 28.708 28.738 -0.384 0.000 0.899 366 Q HN 0.587 nan 8.270 nan 0.000 0.442 367 W N -0.270 121.126 121.300 0.160 0.000 2.520 367 W HA 0.649 5.310 4.660 0.001 0.000 0.323 367 W C 0.044 176.146 176.519 -0.696 0.000 1.062 367 W CA -0.617 56.663 57.345 -0.108 0.000 1.215 367 W CB 1.673 31.052 29.460 -0.134 0.000 1.340 367 W HN 0.137 nan 8.180 nan 0.000 0.516 368 G N 0.525 108.700 108.800 -1.041 0.000 2.680 368 G HA2 0.642 4.603 3.960 0.001 0.000 0.290 368 G HA3 0.642 4.603 3.960 0.001 0.000 0.290 368 G C -1.598 172.739 174.900 -0.939 0.000 1.355 368 G CA -0.999 42.964 45.100 -1.897 0.000 0.903 368 G HN 0.736 nan 8.290 nan 0.000 0.474 369 V N -0.660 118.703 119.914 -0.918 0.000 2.409 369 V HA 0.779 4.900 4.120 0.001 0.000 0.291 369 V C -0.415 175.473 176.094 -0.344 0.000 1.020 369 V CA -1.025 60.935 62.300 -0.566 0.000 0.848 369 V CB 1.118 32.585 31.823 -0.592 0.000 0.990 369 V HN 0.791 nan 8.190 nan 0.000 0.430 370 L N 5.782 126.876 121.223 -0.215 0.000 2.292 370 L HA 0.705 5.046 4.340 0.001 0.000 0.284 370 L C -0.878 175.960 176.870 -0.054 0.000 1.065 370 L CA -0.617 54.152 54.840 -0.117 0.000 0.806 370 L CB 1.377 43.344 42.059 -0.155 0.000 1.175 370 L HN 0.824 nan 8.230 nan 0.000 0.431 371 L N 5.133 126.368 121.223 0.020 0.000 2.381 371 L HA 0.833 5.174 4.340 0.001 0.000 0.274 371 L C -0.310 176.590 176.870 0.050 0.000 0.988 371 L CA 0.022 54.920 54.840 0.095 0.000 0.824 371 L CB 1.727 43.931 42.059 0.241 0.000 1.263 371 L HN 0.586 nan 8.230 nan 0.000 0.410 372 G N 3.739 112.554 108.800 0.026 0.000 2.524 372 G HA2 0.713 4.674 3.960 0.001 0.000 0.310 372 G HA3 0.713 4.674 3.960 0.001 0.000 0.310 372 G C -1.635 173.267 174.900 0.003 0.000 1.279 372 G CA -0.485 44.541 45.100 -0.124 0.000 0.974 372 G HN 0.580 nan 8.290 nan 0.000 0.484 373 F N -0.427 119.549 119.950 0.043 0.000 2.631 373 F HA 0.925 5.453 4.527 0.002 0.000 0.308 373 F C 0.192 176.002 175.800 0.016 0.000 1.097 373 F CA -0.918 57.086 58.000 0.007 0.000 0.952 373 F CB 1.752 40.752 39.000 -0.001 0.000 1.307 373 F HN 0.964 nan 8.300 nan 0.000 0.450 374 G N -0.090 108.795 108.800 0.142 0.000 2.490 374 G HA2 0.570 4.530 3.960 0.001 0.000 0.308 374 G HA3 0.570 4.530 3.960 0.001 0.000 0.308 374 G C -3.495 171.411 174.900 0.011 0.000 1.286 374 G CA -1.582 43.603 45.100 0.141 0.000 0.825 374 G HN 0.416 nan 8.290 nan 0.000 0.479 375 P HA 0.229 nan 4.420 nan 0.000 0.259 375 P C 0.748 178.038 177.300 -0.016 0.000 1.163 375 P CA 1.918 65.026 63.100 0.014 0.000 0.760 375 P CB 0.836 32.557 31.700 0.035 0.000 0.762 376 G N 2.523 111.326 108.800 0.006 0.000 4.426 376 G HA2 -0.064 3.897 3.960 0.001 0.000 0.182 376 G HA3 -0.064 3.897 3.960 0.001 0.000 0.182 376 G C -0.664 174.251 174.900 0.024 0.000 1.373 376 G CA -0.350 44.750 45.100 0.001 0.000 0.879 376 G HN 0.465 nan 8.290 nan 0.000 0.294 377 L N 3.016 124.243 121.223 0.007 0.000 2.426 377 L HA 0.666 5.007 4.340 0.001 0.000 0.271 377 L C 0.137 176.956 176.870 -0.085 0.000 1.169 377 L CA 0.089 54.914 54.840 -0.025 0.000 0.836 377 L CB 1.337 43.387 42.059 -0.016 0.000 1.112 377 L HN 0.237 nan 8.230 nan 0.000 0.465 378 S N 5.245 120.831 115.700 -0.190 0.000 2.454 378 S HA 0.664 5.134 4.470 0.001 0.000 0.306 378 S C -0.362 174.119 174.600 -0.200 0.000 1.100 378 S CA -0.464 57.551 58.200 -0.308 0.000 1.087 378 S CB 1.039 63.789 63.200 -0.751 0.000 1.019 378 S HN 0.388 nan 8.310 nan 0.000 0.480 379 I N 2.797 123.314 120.570 -0.088 0.000 2.389 379 I HA 0.349 4.520 4.170 0.001 0.000 0.288 379 I C -0.304 175.823 176.117 0.017 0.000 0.999 379 I CA -0.479 60.828 61.300 0.012 0.000 1.129 379 I CB 1.436 39.445 38.000 0.014 0.000 1.288 379 I HN 0.417 nan 8.210 nan 0.000 0.444 380 E N 5.227 125.461 120.200 0.057 0.000 2.129 380 E HA 0.393 4.744 4.350 0.001 0.000 0.268 380 E C -0.924 175.696 176.600 0.032 0.000 0.900 380 E CA -0.443 55.984 56.400 0.045 0.000 0.755 380 E CB 2.241 31.979 29.700 0.065 0.000 1.117 380 E HN 0.425 nan 8.360 nan 0.000 0.410 381 T N 1.841 116.400 114.554 0.008 0.000 2.779 381 T HA 0.395 4.746 4.350 0.001 0.000 0.280 381 T C -0.229 174.448 174.700 -0.038 0.000 0.987 381 T CA -0.519 61.572 62.100 -0.015 0.000 0.966 381 T CB 1.279 70.134 68.868 -0.021 0.000 0.933 381 T HN 0.077 nan 8.240 nan 0.000 0.442 382 V N 4.219 124.094 119.914 -0.064 0.000 2.443 382 V HA 0.337 4.458 4.120 0.001 0.000 0.293 382 V C -0.029 176.002 176.094 -0.105 0.000 1.021 382 V CA -0.848 61.411 62.300 -0.069 0.000 0.848 382 V CB 1.767 33.549 31.823 -0.069 0.000 0.998 382 V HN 0.726 nan 8.190 nan 0.000 0.424 383 V N 6.989 126.854 119.914 -0.081 0.000 2.488 383 V HA 0.394 4.514 4.120 0.001 0.000 0.277 383 V C 0.059 176.150 176.094 -0.005 0.000 1.046 383 V CA -0.111 62.137 62.300 -0.087 0.000 0.986 383 V CB 1.165 32.942 31.823 -0.077 0.000 0.989 383 V HN 0.603 nan 8.190 nan 0.000 0.475 384 L N 5.309 126.510 121.223 -0.036 0.000 2.342 384 L HA 0.665 5.006 4.340 0.001 0.000 0.271 384 L C 0.027 177.032 176.870 0.226 0.000 1.008 384 L CA -0.704 54.184 54.840 0.081 0.000 0.818 384 L CB 2.018 44.084 42.059 0.010 0.000 1.296 384 L HN 0.538 nan 8.230 nan 0.000 0.427 385 R N 1.178 121.808 120.500 0.217 0.000 2.338 385 R HA 0.416 4.757 4.340 0.001 0.000 0.317 385 R C -0.098 176.311 176.300 0.181 0.000 0.968 385 R CA -0.368 55.721 56.100 -0.019 0.000 0.849 385 R CB 1.611 31.691 30.300 -0.367 0.000 1.128 385 R HN 0.833 nan 8.270 nan 0.000 0.448 386 S N 4.238 120.061 115.700 0.205 0.000 2.608 386 S HA 0.345 4.816 4.470 0.001 0.000 0.261 386 S C 0.184 174.729 174.600 -0.092 0.000 1.314 386 S CA -0.583 57.680 58.200 0.105 0.000 0.992 386 S CB 0.927 64.096 63.200 -0.051 0.000 0.935 386 S HN 0.475 nan 8.310 nan 0.000 0.564 387 M N 1.339 120.821 119.600 -0.196 0.000 2.456 387 M HA 0.486 4.967 4.480 0.001 0.000 0.324 387 M C -2.790 173.394 176.300 -0.194 0.000 1.124 387 M CA -2.501 52.693 55.300 -0.177 0.000 0.959 387 M CB 1.080 33.568 32.600 -0.186 0.000 1.692 387 M HN 0.436 nan 8.290 nan 0.000 0.444 388 P HA 0.179 nan 4.420 nan 0.000 0.265 388 P C -0.855 176.258 177.300 -0.311 0.000 1.193 388 P CA 0.065 63.013 63.100 -0.253 0.000 0.765 388 P CB 0.315 31.853 31.700 -0.270 0.000 0.823 389 L N 4.361 125.387 121.223 -0.329 0.000 2.295 389 L HA 0.319 4.660 4.340 0.001 0.000 0.285 389 L C 0.620 177.230 176.870 -0.433 0.000 1.035 389 L CA -0.511 54.130 54.840 -0.332 0.000 0.806 389 L CB 0.727 42.634 42.059 -0.254 0.000 1.214 389 L HN 0.417 nan 8.230 nan 0.000 0.426 390 H N 3.035 121.984 119.070 -0.203 0.000 2.690 390 H HA 0.279 4.835 4.556 0.001 0.000 0.280 390 H C -0.489 174.728 175.328 -0.185 0.000 1.138 390 H CA -0.559 55.417 56.048 -0.120 0.000 1.241 390 H CB 0.450 30.164 29.762 -0.081 0.000 1.394 390 H HN 0.588 nan 8.280 nan 0.000 0.489 391 H N 0.000 119.091 119.070 0.036 0.000 2.539 391 H HA 0.000 4.557 4.556 0.001 0.000 0.296 391 H CA 0.000 56.059 56.048 0.018 0.000 1.023 391 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496