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 3irh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIPYKEQRL PIEKVFRDPV HNYIHVQHQV ILDLINSAEV QRLRRIKQLG DATA SEQUENCE TSSFTFHGAE HSRFSHSLGV YEITRRICEI FQRNYSVERL GENGWNDDER DATA SEQUENCE LITLCAALLH DVGHGPYSHT FEHIFDTNHE AITVQIITSP ETEVYQILNR DATA SEQUENCE VSADFPEKVA SVITKQYPNP QVVQMISSQI DADRMDYLLR DAYFTGTEYG DATA SEQUENCE TFDLTRILRV IRPYKGGIAF AMNGMHAVED YIVSRYQMYV QVYFHPVSRG DATA SEQUENCE MEVILDHLLH RAKELFENPE FDYDLQASLL VPFFKGDFTL QEYLKLDDGV DATA SEQUENCE LSTYFTQWMD VPDSILGDLA KRFLMRKPLK SATFTNEKES AATIAYLREL DATA SEQUENCE IEKVGFNPKY YTAINSSYDL PXXXXXXXXX XXRTQIELMQ KDGSLVELAT DATA SEQUENCE VSPLVAALAG QSQGDERFYF PKEMLDQGNK KHYDLFDETY REFSSYIHNG DATA SEQUENCE ALVLKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 T N 2.893 117.450 114.554 0.006 0.000 2.853 2 T HA 0.533 4.884 4.350 0.002 0.000 0.298 2 T C -0.278 174.430 174.700 0.014 0.000 0.978 2 T CA -0.102 62.004 62.100 0.009 0.000 1.152 2 T CB -0.110 68.762 68.868 0.007 0.000 0.914 2 T HN 0.239 nan 8.240 nan 0.000 0.539 3 I N 8.706 129.288 120.570 0.020 0.000 2.371 3 I HA 0.312 4.483 4.170 0.002 0.000 0.290 3 I C -1.844 174.299 176.117 0.043 0.000 1.028 3 I CA -2.267 59.049 61.300 0.025 0.000 1.345 3 I CB 0.641 38.655 38.000 0.024 0.000 1.407 3 I HN 0.486 nan 8.210 nan 0.000 0.501 4 P HA -0.048 nan 4.420 nan 0.000 0.268 4 P C 0.363 177.725 177.300 0.103 0.000 1.205 4 P CA -0.127 63.006 63.100 0.056 0.000 0.771 4 P CB 0.350 32.065 31.700 0.025 0.000 0.858 5 Y N 4.572 124.851 120.300 -0.035 0.000 2.139 5 Y HA -0.307 4.244 4.550 0.002 0.000 0.282 5 Y C 2.158 178.040 175.900 -0.031 0.000 1.179 5 Y CA 2.173 60.253 58.100 -0.033 0.000 1.161 5 Y CB -0.554 37.874 38.460 -0.054 0.000 0.970 5 Y HN 0.394 nan 8.280 nan 0.000 0.511 6 K N -0.533 119.826 120.400 -0.068 0.000 2.152 6 K HA -0.221 4.100 4.320 0.002 0.000 0.206 6 K C 1.585 178.167 176.600 -0.030 0.000 1.048 6 K CA 2.137 58.317 56.287 -0.178 0.000 0.933 6 K CB -0.322 32.054 32.500 -0.206 0.000 0.721 6 K HN 0.272 nan 8.250 nan 0.000 0.447 7 E N 0.923 121.126 120.200 0.006 0.000 2.340 7 E HA 0.048 4.399 4.350 0.002 0.000 0.194 7 E C -0.158 176.437 176.600 -0.009 0.000 0.996 7 E CA 0.013 56.428 56.400 0.024 0.000 0.869 7 E CB 0.322 30.027 29.700 0.008 0.000 0.835 7 E HN 0.302 nan 8.360 nan 0.000 0.493 8 Q N 1.670 121.473 119.800 0.005 0.000 2.413 8 Q HA -0.058 4.283 4.340 0.002 0.000 0.298 8 Q C -0.500 175.465 176.000 -0.058 0.000 1.186 8 Q CA 0.291 56.095 55.803 0.001 0.000 1.014 8 Q CB 0.221 28.998 28.738 0.065 0.000 1.130 8 Q HN -0.148 nan 8.270 nan 0.000 0.410 9 R N 2.075 122.523 120.500 -0.088 0.000 2.404 9 R HA 0.342 4.683 4.340 0.002 0.000 0.291 9 R C -0.505 175.763 176.300 -0.053 0.000 1.025 9 R CA -0.586 55.437 56.100 -0.128 0.000 0.991 9 R CB 0.617 30.837 30.300 -0.133 0.000 1.053 9 R HN 0.525 nan 8.270 nan 0.000 0.479 10 L N 5.804 127.005 121.223 -0.038 0.000 2.453 10 L HA 0.135 4.476 4.340 0.002 0.000 0.272 10 L C -0.838 176.024 176.870 -0.012 0.000 1.182 10 L CA -1.191 53.646 54.840 -0.004 0.000 0.858 10 L CB 0.517 42.587 42.059 0.019 0.000 1.120 10 L HN 0.509 nan 8.230 nan 0.000 0.474 11 P HA -0.048 nan 4.420 nan 0.000 0.217 11 P C 0.164 177.459 177.300 -0.008 0.000 1.150 11 P CA 1.178 64.272 63.100 -0.009 0.000 0.832 11 P CB 0.376 32.073 31.700 -0.005 0.000 0.787 12 I N -0.081 120.487 120.570 -0.003 0.000 2.433 12 I HA 0.202 4.373 4.170 0.002 0.000 0.292 12 I C 0.507 176.629 176.117 0.008 0.000 1.001 12 I CA -1.159 60.139 61.300 -0.003 0.000 1.119 12 I CB 1.853 39.848 38.000 -0.009 0.000 1.289 12 I HN -0.191 nan 8.210 nan 0.000 0.438 13 E N 6.252 126.462 120.200 0.017 0.000 2.558 13 E HA -0.040 4.311 4.350 0.002 0.000 0.255 13 E C -0.399 176.226 176.600 0.042 0.000 0.968 13 E CA 0.116 56.545 56.400 0.049 0.000 0.939 13 E CB 0.589 30.329 29.700 0.067 0.000 0.921 13 E HN 0.329 nan 8.360 nan 0.000 0.477 14 K N 3.958 124.403 120.400 0.075 0.000 2.201 14 K HA 0.226 4.547 4.320 0.002 0.000 0.278 14 K C -0.757 175.905 176.600 0.102 0.000 1.027 14 K CA -0.593 55.719 56.287 0.041 0.000 0.909 14 K CB 1.105 33.642 32.500 0.062 0.000 1.062 14 K HN 0.426 nan 8.250 nan 0.000 0.465 15 V N 0.951 120.858 119.914 -0.011 0.000 2.680 15 V HA 0.632 4.753 4.120 0.002 0.000 0.309 15 V C -1.045 175.102 176.094 0.089 0.000 1.052 15 V CA -0.993 61.354 62.300 0.078 0.000 0.908 15 V CB 1.185 32.929 31.823 -0.130 0.000 1.001 15 V HN 0.480 nan 8.190 nan 0.000 0.431 16 F N 2.367 122.384 119.950 0.113 0.000 2.449 16 F HA 0.747 5.274 4.527 0.002 0.000 0.342 16 F C 0.319 176.167 175.800 0.080 0.000 1.127 16 F CA -0.871 57.190 58.000 0.102 0.000 0.975 16 F CB 1.758 40.800 39.000 0.071 0.000 1.146 16 F HN 0.600 nan 8.300 nan 0.000 0.444 17 R N 2.056 122.646 120.500 0.150 0.000 2.489 17 R HA 0.254 4.595 4.340 0.002 0.000 0.287 17 R C -1.265 175.016 176.300 -0.032 0.000 1.053 17 R CA 0.318 56.348 56.100 -0.116 0.000 1.036 17 R CB 0.090 30.303 30.300 -0.145 0.000 0.966 17 R HN 0.679 nan 8.270 nan 0.000 0.432 18 D N 4.518 124.845 120.400 -0.122 0.000 2.863 18 D HA 0.334 4.975 4.640 0.002 0.000 0.245 18 D C -1.961 174.234 176.300 -0.176 0.000 1.211 18 D CA -1.895 52.069 54.000 -0.060 0.000 0.888 18 D CB 1.927 42.734 40.800 0.012 0.000 1.483 18 D HN 0.312 nan 8.370 nan 0.000 0.533 19 P HA -0.096 nan 4.420 nan 0.000 0.221 19 P C 1.190 178.019 177.300 -0.785 0.000 1.150 19 P CA 0.480 63.320 63.100 -0.433 0.000 0.800 19 P CB 0.478 31.933 31.700 -0.410 0.000 0.787 20 V N 0.346 119.837 119.914 -0.706 0.000 2.273 20 V HA -0.125 3.996 4.120 0.002 0.000 0.242 20 V C 2.311 178.061 176.094 -0.574 0.000 1.035 20 V CA 1.682 63.518 62.300 -0.774 0.000 1.013 20 V CB -1.432 29.960 31.823 -0.719 0.000 0.652 20 V HN 0.177 nan 8.190 nan 0.000 0.452 21 H N -0.740 118.236 119.070 -0.157 0.000 2.551 21 H HA 0.222 4.779 4.556 0.002 0.000 0.271 21 H C 1.626 176.922 175.328 -0.054 0.000 0.984 21 H CA 0.528 56.529 56.048 -0.077 0.000 1.164 21 H CB 0.159 29.907 29.762 -0.024 0.000 1.437 21 H HN 0.479 nan 8.280 nan 0.000 0.550 22 N N -0.105 118.553 118.700 -0.071 0.000 1.823 22 N HA -0.266 4.475 4.740 0.002 0.000 0.214 22 N C -0.783 174.521 175.510 -0.344 0.000 0.706 22 N CA 1.962 54.909 53.050 -0.172 0.000 4.239 22 N CB -0.918 37.553 38.487 -0.028 0.000 0.705 22 N HN 0.359 nan 8.380 nan 0.000 0.239 23 Y N -0.135 120.182 120.300 0.028 0.000 2.492 23 Y HA 0.599 5.150 4.550 0.002 0.000 0.346 23 Y C -0.311 175.526 175.900 -0.105 0.000 0.997 23 Y CA -1.031 57.013 58.100 -0.094 0.000 1.025 23 Y CB 1.533 39.814 38.460 -0.298 0.000 1.263 23 Y HN -0.045 nan 8.280 nan 0.000 0.454 24 I N 3.901 124.545 120.570 0.123 0.000 2.331 24 I HA 0.221 4.392 4.170 0.002 0.000 0.292 24 I C -0.209 175.975 176.117 0.112 0.000 0.998 24 I CA -0.672 60.709 61.300 0.136 0.000 1.267 24 I CB 0.639 38.681 38.000 0.069 0.000 1.386 24 I HN 0.603 nan 8.210 nan 0.000 0.476 25 H N 5.379 124.612 119.070 0.272 0.000 2.481 25 H HA 0.532 5.089 4.556 0.002 0.000 0.333 25 H C -0.790 174.725 175.328 0.312 0.000 1.066 25 H CA -0.673 55.521 56.048 0.243 0.000 1.209 25 H CB 2.683 32.516 29.762 0.118 0.000 1.445 25 H HN 0.213 nan 8.280 nan 0.000 0.488 26 V N 4.247 124.389 119.914 0.380 0.000 2.444 26 V HA 0.056 4.177 4.120 0.002 0.000 0.294 26 V C 0.468 176.694 176.094 0.221 0.000 1.022 26 V CA -0.588 61.901 62.300 0.315 0.000 0.850 26 V CB 1.879 33.865 31.823 0.271 0.000 0.992 26 V HN 0.775 nan 8.190 nan 0.000 0.426 27 Q N 1.757 121.675 119.800 0.197 0.000 2.394 27 Q HA 0.177 4.518 4.340 0.002 0.000 0.218 27 Q C 0.204 176.192 176.000 -0.020 0.000 0.907 27 Q CA 0.648 56.487 55.803 0.060 0.000 0.919 27 Q CB 0.521 29.253 28.738 -0.010 0.000 1.051 27 Q HN 0.805 nan 8.270 nan 0.000 0.538 28 H N 0.908 120.007 119.070 0.048 0.000 2.502 28 H HA 0.095 4.652 4.556 0.002 0.000 0.327 28 H C 0.922 176.232 175.328 -0.029 0.000 1.099 28 H CA -0.207 55.834 56.048 -0.013 0.000 1.323 28 H CB 1.591 31.330 29.762 -0.039 0.000 1.450 28 H HN -0.057 nan 8.280 nan 0.000 0.502 29 Q N 2.194 122.030 119.800 0.060 0.000 2.096 29 Q HA -0.151 4.191 4.340 0.002 0.000 0.204 29 Q C 1.630 177.617 176.000 -0.021 0.000 0.982 29 Q CA 1.762 57.591 55.803 0.044 0.000 0.850 29 Q CB -0.362 28.422 28.738 0.077 0.000 0.901 29 Q HN 0.643 nan 8.270 nan 0.000 0.422 30 V N 0.448 120.223 119.914 -0.232 0.000 2.324 30 V HA -0.290 3.831 4.120 0.002 0.000 0.250 30 V C 2.228 178.267 176.094 -0.092 0.000 1.060 30 V CA 1.710 63.815 62.300 -0.325 0.000 1.042 30 V CB -0.628 30.889 31.823 -0.510 0.000 0.650 30 V HN 0.422 nan 8.190 nan 0.000 0.450 31 I N -0.670 119.869 120.570 -0.051 0.000 2.202 31 I HA -0.182 3.989 4.170 0.002 0.000 0.242 31 I C 2.413 178.485 176.117 -0.074 0.000 1.091 31 I CA 1.532 62.780 61.300 -0.087 0.000 1.368 31 I CB -1.032 36.907 38.000 -0.101 0.000 1.058 31 I HN 0.344 nan 8.210 nan 0.000 0.410 32 L N 1.462 122.693 121.223 0.013 0.000 2.012 32 L HA -0.231 4.110 4.340 0.002 0.000 0.210 32 L C 2.025 178.946 176.870 0.084 0.000 1.073 32 L CA 2.034 56.920 54.840 0.078 0.000 0.748 32 L CB -0.958 41.177 42.059 0.128 0.000 0.891 32 L HN 0.163 nan 8.230 nan 0.000 0.431 33 D N -0.451 120.004 120.400 0.091 0.000 2.123 33 D HA -0.216 4.425 4.640 0.002 0.000 0.196 33 D C 2.361 178.715 176.300 0.091 0.000 0.992 33 D CA 1.607 55.677 54.000 0.116 0.000 0.833 33 D CB -0.273 40.643 40.800 0.194 0.000 0.954 33 D HN 0.382 nan 8.370 nan 0.000 0.455 34 L N 0.228 121.484 121.223 0.054 0.000 2.046 34 L HA -0.122 4.219 4.340 0.002 0.000 0.208 34 L C 2.488 179.376 176.870 0.029 0.000 1.077 34 L CA 0.633 55.494 54.840 0.036 0.000 0.747 34 L CB -0.237 41.820 42.059 -0.002 0.000 0.896 34 L HN 0.031 nan 8.230 nan 0.000 0.432 35 I N 0.078 120.646 120.570 -0.003 0.000 2.208 35 I HA -0.312 3.859 4.170 0.002 0.000 0.245 35 I C 1.884 178.099 176.117 0.165 0.000 1.097 35 I CA 1.214 62.535 61.300 0.035 0.000 1.363 35 I CB -0.317 37.646 38.000 -0.061 0.000 1.051 35 I HN 0.352 nan 8.210 nan 0.000 0.413 36 N N 0.771 119.553 118.700 0.136 0.000 2.515 36 N HA -0.038 4.703 4.740 0.002 0.000 0.185 36 N C 0.752 176.315 175.510 0.088 0.000 1.109 36 N CA 0.396 53.519 53.050 0.122 0.000 0.903 36 N CB -0.243 38.310 38.487 0.109 0.000 0.969 36 N HN 0.348 nan 8.380 nan 0.000 0.450 37 S N -0.240 115.513 115.700 0.089 0.000 2.579 37 S HA 0.361 4.832 4.470 0.002 0.000 0.275 37 S C 1.531 176.168 174.600 0.062 0.000 1.345 37 S CA -0.187 58.058 58.200 0.074 0.000 1.031 37 S CB 1.624 64.872 63.200 0.080 0.000 0.892 37 S HN 0.213 nan 8.310 nan 0.000 0.529 38 A N 2.146 124.995 122.820 0.048 0.000 1.908 38 A HA -0.142 4.179 4.320 0.002 0.000 0.218 38 A C 2.210 179.812 177.584 0.030 0.000 1.181 38 A CA 1.616 53.670 52.037 0.029 0.000 0.627 38 A CB -0.791 18.226 19.000 0.028 0.000 0.818 38 A HN 0.970 nan 8.150 nan 0.000 0.445 39 E N -0.200 120.030 120.200 0.050 0.000 2.371 39 E HA 0.012 4.363 4.350 0.002 0.000 0.194 39 E C 1.710 178.347 176.600 0.062 0.000 1.012 39 E CA 1.030 57.462 56.400 0.053 0.000 0.860 39 E CB -0.704 29.038 29.700 0.069 0.000 0.811 39 E HN 0.379 nan 8.360 nan 0.000 0.502 40 V N 1.447 121.411 119.914 0.083 0.000 2.599 40 V HA -0.128 3.993 4.120 0.002 0.000 0.245 40 V C 2.383 178.591 176.094 0.190 0.000 1.046 40 V CA 1.021 63.402 62.300 0.135 0.000 1.065 40 V CB -0.252 31.651 31.823 0.135 0.000 0.703 40 V HN 0.129 nan 8.190 nan 0.000 0.464 41 Q N 0.496 120.345 119.800 0.083 0.000 2.226 41 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 41 Q C 2.350 178.274 176.000 -0.127 0.000 0.975 41 Q CA 1.470 57.218 55.803 -0.092 0.000 0.866 41 Q CB -0.454 28.227 28.738 -0.095 0.000 0.915 41 Q HN 0.700 nan 8.270 nan 0.000 0.440 42 R N 0.733 121.201 120.500 -0.054 0.000 2.241 42 R HA -0.068 4.273 4.340 0.002 0.000 0.224 42 R C 1.719 177.969 176.300 -0.084 0.000 1.101 42 R CA 0.673 56.726 56.100 -0.079 0.000 0.995 42 R CB -0.231 30.033 30.300 -0.060 0.000 0.870 42 R HN 0.219 nan 8.270 nan 0.000 0.463 43 L N 0.343 121.556 121.223 -0.017 0.000 2.552 43 L HA 0.061 4.402 4.340 0.002 0.000 0.227 43 L C 2.189 179.057 176.870 -0.004 0.000 1.146 43 L CA 0.532 55.378 54.840 0.010 0.000 0.858 43 L CB -0.234 41.891 42.059 0.110 0.000 0.969 43 L HN 0.162 nan 8.230 nan 0.000 0.451 44 R N 0.428 120.868 120.500 -0.100 0.000 2.193 44 R HA -0.071 4.270 4.340 0.002 0.000 0.229 44 R C 1.375 177.586 176.300 -0.149 0.000 1.110 44 R CA 0.862 56.862 56.100 -0.166 0.000 0.988 44 R CB -0.080 30.017 30.300 -0.340 0.000 0.871 44 R HN 0.369 nan 8.270 nan 0.000 0.458 45 R N 0.152 120.557 120.500 -0.160 0.000 2.507 45 R HA 0.296 4.637 4.340 0.002 0.000 0.298 45 R C -0.359 175.812 176.300 -0.216 0.000 0.999 45 R CA 0.027 56.020 56.100 -0.178 0.000 1.082 45 R CB 0.667 30.861 30.300 -0.178 0.000 1.246 45 R HN 0.068 nan 8.270 nan 0.000 0.553 46 I N 1.297 121.738 120.570 -0.214 0.000 2.439 46 I HA 0.206 4.377 4.170 0.002 0.000 0.283 46 I C -0.285 175.660 176.117 -0.287 0.000 1.023 46 I CA -0.806 60.328 61.300 -0.278 0.000 1.100 46 I CB 1.986 39.829 38.000 -0.260 0.000 1.238 46 I HN -0.183 nan 8.210 nan 0.000 0.445 47 K N 4.039 124.230 120.400 -0.348 0.000 2.451 47 K HA -0.051 4.270 4.320 0.002 0.000 0.280 47 K C 0.943 177.301 176.600 -0.402 0.000 1.020 47 K CA 0.119 56.187 56.287 -0.366 0.000 1.008 47 K CB 0.853 33.143 32.500 -0.349 0.000 0.917 47 K HN 0.470 nan 8.250 nan 0.000 0.478 48 Q N 3.263 122.772 119.800 -0.486 0.000 2.124 48 Q HA -0.135 4.206 4.340 0.002 0.000 0.202 48 Q C 0.958 176.694 176.000 -0.440 0.000 0.977 48 Q CA 1.781 57.287 55.803 -0.494 0.000 0.850 48 Q CB 0.160 28.549 28.738 -0.582 0.000 0.901 48 Q HN 0.701 nan 8.270 nan 0.000 0.429 49 L N -1.446 119.537 121.223 -0.401 0.000 2.766 49 L HA 0.354 4.695 4.340 0.002 0.000 0.242 49 L C 1.239 178.060 176.870 -0.082 0.000 1.136 49 L CA 0.075 54.776 54.840 -0.231 0.000 0.933 49 L CB 0.216 42.175 42.059 -0.166 0.000 1.241 49 L HN 0.501 nan 8.230 nan 0.000 0.522 50 G N 1.426 110.167 108.800 -0.098 0.000 2.675 50 G HA2 -0.484 3.477 3.960 0.002 0.000 0.312 50 G HA3 -0.484 3.477 3.960 0.002 0.000 0.312 50 G C 0.953 176.044 174.900 0.318 0.000 1.186 50 G CA 0.911 46.084 45.100 0.122 0.000 0.965 50 G HN 0.322 nan 8.290 nan 0.000 0.548 51 T N -1.677 113.122 114.554 0.409 0.000 3.129 51 T HA 0.408 4.759 4.350 0.002 0.000 0.251 51 T C 2.224 177.130 174.700 0.343 0.000 1.117 51 T CA 1.583 63.983 62.100 0.499 0.000 1.034 51 T CB 0.188 69.344 68.868 0.479 0.000 0.968 51 T HN 0.599 nan 8.240 nan 0.000 0.526 52 S N 2.573 118.391 115.700 0.196 0.000 2.399 52 S HA -0.139 4.332 4.470 0.002 0.000 0.231 52 S C 2.389 177.085 174.600 0.160 0.000 1.022 52 S CA 1.402 59.718 58.200 0.195 0.000 0.983 52 S CB -0.594 62.702 63.200 0.160 0.000 0.803 52 S HN 0.882 nan 8.310 nan 0.000 0.480 53 S N 1.344 117.058 115.700 0.024 0.000 2.440 53 S HA -0.101 4.370 4.470 0.002 0.000 0.238 53 S C 1.476 175.991 174.600 -0.142 0.000 1.010 53 S CA 0.881 59.037 58.200 -0.074 0.000 0.972 53 S CB -0.917 62.165 63.200 -0.196 0.000 0.774 53 S HN 0.501 nan 8.310 nan 0.000 0.501 54 F N 2.095 122.034 119.950 -0.019 0.000 2.365 54 F HA 0.016 4.544 4.527 0.002 0.000 0.300 54 F C 2.633 178.348 175.800 -0.142 0.000 1.090 54 F CA 1.246 59.197 58.000 -0.081 0.000 1.408 54 F CB -0.371 38.560 39.000 -0.115 0.000 1.060 54 F HN 0.289 nan 8.300 nan 0.000 0.534 55 T N -1.833 112.679 114.554 -0.070 0.000 3.056 55 T HA 0.130 4.481 4.350 0.002 0.000 0.241 55 T C 0.037 174.335 174.700 -0.670 0.000 1.006 55 T CA 0.339 62.155 62.100 -0.474 0.000 1.115 55 T CB -0.053 68.297 68.868 -0.863 0.000 0.939 55 T HN -0.145 nan 8.240 nan 0.000 0.462 56 F N 3.278 123.140 119.950 -0.146 0.000 2.359 56 F HA 0.336 4.864 4.527 0.002 0.000 0.370 56 F C 1.487 177.198 175.800 -0.149 0.000 1.077 56 F CA -1.261 56.626 58.000 -0.188 0.000 1.136 56 F CB 0.322 39.220 39.000 -0.171 0.000 1.387 56 F HN 0.302 nan 8.300 nan 0.000 0.468 57 H N 0.173 119.265 119.070 0.038 0.000 2.545 57 H HA 0.009 4.566 4.556 0.002 0.000 0.282 57 H C 1.632 176.984 175.328 0.040 0.000 1.020 57 H CA 0.952 56.999 56.048 -0.001 0.000 1.243 57 H CB 0.094 29.836 29.762 -0.032 0.000 1.377 57 H HN 0.742 nan 8.280 nan 0.000 0.581 58 G N 0.549 109.338 108.800 -0.019 0.000 2.712 58 G HA2 0.101 4.062 3.960 0.002 0.000 0.212 58 G HA3 0.101 4.062 3.960 0.002 0.000 0.212 58 G C 1.146 176.190 174.900 0.241 0.000 1.142 58 G CA 0.220 45.391 45.100 0.119 0.000 0.789 58 G HN 0.540 nan 8.290 nan 0.000 0.535 59 A N 0.891 123.831 122.820 0.200 0.000 3.029 59 A HA 0.395 4.716 4.320 0.002 0.000 0.251 59 A C 1.037 178.690 177.584 0.114 0.000 1.749 59 A CA -0.072 52.125 52.037 0.268 0.000 1.386 59 A CB -0.180 18.932 19.000 0.186 0.000 1.043 59 A HN 0.216 nan 8.150 nan 0.000 0.638 60 E N 1.219 121.495 120.200 0.127 0.000 2.465 60 E HA 0.017 4.368 4.350 0.002 0.000 0.195 60 E C -0.117 176.395 176.600 -0.146 0.000 1.028 60 E CA -0.167 56.209 56.400 -0.040 0.000 0.899 60 E CB -0.062 29.641 29.700 0.006 0.000 1.032 60 E HN 0.924 nan 8.360 nan 0.000 0.468 61 H N 0.430 119.269 119.070 -0.385 0.000 2.790 61 H HA 0.213 4.771 4.556 0.002 0.000 0.358 61 H C 0.427 175.566 175.328 -0.314 0.000 1.103 61 H CA -0.226 55.483 56.048 -0.564 0.000 1.426 61 H CB 0.418 29.431 29.762 -1.248 0.000 1.424 61 H HN -0.167 nan 8.280 nan 0.000 0.599 62 S N 2.498 118.085 115.700 -0.189 0.000 2.669 62 S HA 0.246 4.717 4.470 0.002 0.000 0.270 62 S C 1.206 175.753 174.600 -0.088 0.000 1.225 62 S CA -0.995 57.118 58.200 -0.145 0.000 0.991 62 S CB 1.730 64.909 63.200 -0.036 0.000 0.987 62 S HN 0.709 nan 8.310 nan 0.000 0.552 63 R N -0.718 119.732 120.500 -0.083 0.000 2.148 63 R HA -0.012 4.329 4.340 0.002 0.000 0.227 63 R C 1.831 178.184 176.300 0.089 0.000 1.103 63 R CA 1.024 57.113 56.100 -0.019 0.000 0.983 63 R CB -0.610 29.637 30.300 -0.089 0.000 0.874 63 R HN 0.721 nan 8.270 nan 0.000 0.451 64 F N 2.128 122.047 119.950 -0.053 0.000 2.065 64 F HA -0.305 4.223 4.527 0.001 0.000 0.298 64 F C 2.569 178.364 175.800 -0.009 0.000 1.112 64 F CA 2.096 60.074 58.000 -0.038 0.000 1.212 64 F CB -0.485 38.487 39.000 -0.045 0.000 0.975 64 F HN -0.009 nan 8.300 nan 0.000 0.476 65 S N -1.288 114.466 115.700 0.090 0.000 2.383 65 S HA -0.281 4.190 4.470 0.002 0.000 0.227 65 S C 2.014 176.633 174.600 0.032 0.000 1.026 65 S CA 1.283 59.483 58.200 0.002 0.000 0.981 65 S CB -1.150 62.111 63.200 0.101 0.000 0.818 65 S HN 0.702 nan 8.310 nan 0.000 0.472 66 H N 2.168 121.249 119.070 0.019 0.000 2.319 66 H HA 0.010 4.567 4.556 0.002 0.000 0.299 66 H C 2.078 177.461 175.328 0.091 0.000 1.092 66 H CA 2.047 58.146 56.048 0.085 0.000 1.302 66 H CB -0.775 29.049 29.762 0.103 0.000 1.373 66 H HN 0.405 nan 8.280 nan 0.000 0.497 67 S N -0.051 115.555 115.700 -0.157 0.000 2.359 67 S HA -0.131 4.340 4.470 0.002 0.000 0.224 67 S C 2.154 176.648 174.600 -0.178 0.000 1.035 67 S CA 1.315 59.416 58.200 -0.164 0.000 1.018 67 S CB -0.375 62.738 63.200 -0.146 0.000 0.876 67 S HN 0.244 nan 8.310 nan 0.000 0.448 68 L N 1.544 122.587 121.223 -0.300 0.000 2.083 68 L HA 0.013 4.354 4.340 0.002 0.000 0.209 68 L C 2.538 179.383 176.870 -0.041 0.000 1.083 68 L CA 1.580 56.260 54.840 -0.266 0.000 0.752 68 L CB -1.365 40.404 42.059 -0.484 0.000 0.899 68 L HN 0.396 nan 8.230 nan 0.000 0.433 69 G N -1.289 107.500 108.800 -0.017 0.000 2.402 69 G HA2 -0.165 3.796 3.960 0.002 0.000 0.216 69 G HA3 -0.165 3.796 3.960 0.002 0.000 0.216 69 G C 1.599 176.475 174.900 -0.040 0.000 1.162 69 G CA 0.961 46.123 45.100 0.104 0.000 0.777 69 G HN 0.255 nan 8.290 nan 0.000 0.539 70 V N 0.258 120.101 119.914 -0.118 0.000 2.343 70 V HA -0.222 3.899 4.120 0.002 0.000 0.247 70 V C 2.324 178.325 176.094 -0.156 0.000 1.051 70 V CA 1.837 64.032 62.300 -0.176 0.000 1.036 70 V CB -0.880 30.754 31.823 -0.315 0.000 0.654 70 V HN 0.526 nan 8.190 nan 0.000 0.451 71 Y N 1.834 122.021 120.300 -0.188 0.000 2.128 71 Y HA -0.307 4.244 4.550 0.002 0.000 0.284 71 Y C 2.555 178.355 175.900 -0.167 0.000 1.154 71 Y CA 2.418 60.420 58.100 -0.163 0.000 1.149 71 Y CB -0.246 38.118 38.460 -0.160 0.000 0.976 71 Y HN 0.340 nan 8.280 nan 0.000 0.505 72 E N 0.655 120.640 120.200 -0.358 0.000 2.106 72 E HA -0.154 4.197 4.350 0.002 0.000 0.192 72 E C 2.000 178.326 176.600 -0.458 0.000 0.984 72 E CA 1.912 58.049 56.400 -0.438 0.000 0.806 72 E CB -0.555 29.025 29.700 -0.201 0.000 0.750 72 E HN 0.672 nan 8.360 nan 0.000 0.458 73 I N 0.184 120.492 120.570 -0.437 0.000 2.179 73 I HA -0.273 3.898 4.170 0.002 0.000 0.242 73 I C 2.168 178.080 176.117 -0.342 0.000 1.088 73 I CA 1.584 62.669 61.300 -0.358 0.000 1.357 73 I CB -0.627 37.224 38.000 -0.248 0.000 1.051 73 I HN 0.152 nan 8.210 nan 0.000 0.409 74 T N 1.202 115.542 114.554 -0.357 0.000 2.684 74 T HA -0.227 4.124 4.350 0.002 0.000 0.267 74 T C 1.854 176.303 174.700 -0.419 0.000 1.036 74 T CA 2.024 63.903 62.100 -0.368 0.000 1.148 74 T CB -0.374 68.314 68.868 -0.301 0.000 0.863 74 T HN 0.473 nan 8.240 nan 0.000 0.436 75 R N 1.246 121.458 120.500 -0.480 0.000 2.115 75 R HA 0.112 4.453 4.340 0.002 0.000 0.226 75 R C 2.358 178.463 176.300 -0.324 0.000 1.100 75 R CA 1.002 56.866 56.100 -0.393 0.000 0.980 75 R CB -0.333 29.721 30.300 -0.411 0.000 0.875 75 R HN 0.252 nan 8.270 nan 0.000 0.445 76 R N 0.814 121.120 120.500 -0.323 0.000 2.081 76 R HA -0.005 4.336 4.340 0.002 0.000 0.235 76 R C 2.265 178.381 176.300 -0.307 0.000 1.131 76 R CA 1.907 57.850 56.100 -0.261 0.000 0.960 76 R CB -0.456 29.713 30.300 -0.218 0.000 0.856 76 R HN 0.264 nan 8.270 nan 0.000 0.436 77 I N -0.014 120.303 120.570 -0.421 0.000 2.179 77 I HA -0.366 3.805 4.170 0.002 0.000 0.242 77 I C 2.345 177.948 176.117 -0.856 0.000 1.088 77 I CA 1.084 61.982 61.300 -0.669 0.000 1.357 77 I CB -0.369 37.148 38.000 -0.805 0.000 1.051 77 I HN 0.278 nan 8.210 nan 0.000 0.409 78 C N 0.545 119.422 119.300 -0.705 0.000 2.425 78 C HA -0.118 4.343 4.460 0.002 0.000 0.277 78 C C 2.717 177.536 174.990 -0.285 0.000 1.280 78 C CA 0.629 59.263 59.018 -0.641 0.000 1.744 78 C CB -0.986 26.566 27.740 -0.314 0.000 1.989 78 C HN 0.481 nan 8.230 nan 0.000 0.491 79 E N 0.574 120.657 120.200 -0.194 0.000 2.072 79 E HA -0.125 4.226 4.350 0.002 0.000 0.191 79 E C 1.985 178.560 176.600 -0.042 0.000 0.985 79 E CA 1.155 57.506 56.400 -0.081 0.000 0.801 79 E CB -0.252 29.387 29.700 -0.101 0.000 0.750 79 E HN 0.674 nan 8.360 nan 0.000 0.452 80 I N 0.268 120.797 120.570 -0.068 0.000 2.315 80 I HA -0.219 3.953 4.170 0.002 0.000 0.248 80 I C 2.253 178.502 176.117 0.221 0.000 1.117 80 I CA 0.946 62.273 61.300 0.044 0.000 1.404 80 I CB -0.243 37.786 38.000 0.049 0.000 1.071 80 I HN 0.028 nan 8.210 nan 0.000 0.419 81 F N 0.309 120.199 119.950 -0.101 0.000 2.134 81 F HA -0.308 4.220 4.527 0.002 0.000 0.299 81 F C 2.778 178.635 175.800 0.094 0.000 1.097 81 F CA 0.874 58.845 58.000 -0.049 0.000 1.264 81 F CB -0.115 38.534 39.000 -0.584 0.000 1.001 81 F HN 0.138 nan 8.300 nan 0.000 0.479 82 Q N 1.114 121.084 119.800 0.283 0.000 2.049 82 Q HA -0.191 4.150 4.340 0.002 0.000 0.198 82 Q C 2.029 178.109 176.000 0.133 0.000 0.971 82 Q CA 1.457 57.445 55.803 0.309 0.000 0.833 82 Q CB -0.326 28.583 28.738 0.285 0.000 0.896 82 Q HN 0.059 nan 8.270 nan 0.000 0.434 83 R N 0.172 120.707 120.500 0.058 0.000 2.081 83 R HA -0.041 4.300 4.340 0.002 0.000 0.235 83 R C 1.140 177.377 176.300 -0.105 0.000 1.131 83 R CA 2.200 58.289 56.100 -0.019 0.000 0.960 83 R CB -0.382 29.898 30.300 -0.032 0.000 0.856 83 R HN 0.362 nan 8.270 nan 0.000 0.436 84 N N -1.792 116.778 118.700 -0.217 0.000 2.407 84 N HA 0.036 4.777 4.740 0.002 0.000 0.182 84 N C -0.226 174.830 175.510 -0.758 0.000 1.079 84 N CA 0.664 53.349 53.050 -0.608 0.000 0.882 84 N CB 0.521 38.395 38.487 -1.023 0.000 1.106 84 N HN 0.286 nan 8.380 nan 0.000 0.461 85 Y N 0.587 120.902 120.300 0.025 0.000 2.629 85 Y HA 0.288 4.839 4.550 0.002 0.000 0.282 85 Y C 0.362 176.281 175.900 0.032 0.000 0.994 85 Y CA -0.894 57.188 58.100 -0.030 0.000 1.126 85 Y CB 0.135 38.483 38.460 -0.186 0.000 1.187 85 Y HN -0.127 nan 8.280 nan 0.000 0.600 86 S N -1.477 114.314 115.700 0.151 0.000 2.593 86 S HA 0.144 4.615 4.470 0.002 0.000 0.269 86 S C 1.263 175.919 174.600 0.093 0.000 1.334 86 S CA -0.580 57.715 58.200 0.158 0.000 1.015 86 S CB 1.677 64.943 63.200 0.111 0.000 0.912 86 S HN 0.148 nan 8.310 nan 0.000 0.541 87 V N 1.425 121.373 119.914 0.056 0.000 2.332 87 V HA -0.190 3.931 4.120 0.002 0.000 0.248 87 V C 2.799 178.900 176.094 0.013 0.000 1.055 87 V CA 2.513 64.822 62.300 0.015 0.000 1.038 87 V CB -1.344 30.462 31.823 -0.028 0.000 0.651 87 V HN 1.047 nan 8.190 nan 0.000 0.450 88 E N 0.188 120.396 120.200 0.014 0.000 2.114 88 E HA -0.290 4.061 4.350 0.002 0.000 0.199 88 E C 2.362 178.969 176.600 0.012 0.000 1.008 88 E CA 2.123 58.529 56.400 0.009 0.000 0.810 88 E CB -0.205 29.502 29.700 0.012 0.000 0.739 88 E HN 0.504 nan 8.360 nan 0.000 0.456 89 R N -1.017 119.495 120.500 0.020 0.000 2.105 89 R HA 0.150 4.491 4.340 0.002 0.000 0.214 89 R C 1.609 177.925 176.300 0.026 0.000 1.091 89 R CA 0.808 56.919 56.100 0.018 0.000 1.007 89 R CB 0.182 30.489 30.300 0.013 0.000 0.912 89 R HN 0.243 nan 8.270 nan 0.000 0.450 90 L N -0.199 121.047 121.223 0.038 0.000 2.858 90 L HA 0.339 4.680 4.340 0.002 0.000 0.251 90 L C 1.095 177.980 176.870 0.024 0.000 1.149 90 L CA 0.145 55.009 54.840 0.040 0.000 0.955 90 L CB 0.943 43.041 42.059 0.065 0.000 1.289 90 L HN 0.464 nan 8.230 nan 0.000 0.542 91 G N 1.280 110.089 108.800 0.015 0.000 2.596 91 G HA2 -0.439 3.523 3.960 0.002 0.000 0.304 91 G HA3 -0.439 3.523 3.960 0.002 0.000 0.304 91 G C 0.783 175.682 174.900 -0.003 0.000 1.189 91 G CA 0.769 45.871 45.100 0.003 0.000 0.986 91 G HN 0.352 nan 8.290 nan 0.000 0.548 92 E N 0.601 120.798 120.200 -0.006 0.000 2.204 92 E HA -0.098 4.254 4.350 0.002 0.000 0.195 92 E C 1.726 178.319 176.600 -0.012 0.000 0.990 92 E CA 1.041 57.433 56.400 -0.014 0.000 0.821 92 E CB -0.167 29.526 29.700 -0.012 0.000 0.750 92 E HN 0.422 nan 8.360 nan 0.000 0.477 93 N N 0.224 118.928 118.700 0.006 0.000 2.362 93 N HA 0.041 4.782 4.740 0.002 0.000 0.204 93 N C 0.089 175.600 175.510 0.001 0.000 1.166 93 N CA 0.307 53.367 53.050 0.016 0.000 0.831 93 N CB 0.941 39.453 38.487 0.042 0.000 1.008 93 N HN 0.050 nan 8.380 nan 0.000 0.472 94 G N -1.077 107.730 108.800 0.012 0.000 2.597 94 G HA2 0.273 4.234 3.960 0.002 0.000 0.317 94 G HA3 0.273 4.234 3.960 0.002 0.000 0.317 94 G C -1.276 173.681 174.900 0.095 0.000 1.230 94 G CA -0.636 44.492 45.100 0.048 0.000 0.996 94 G HN 0.191 nan 8.290 nan 0.000 0.490 95 W N 1.849 123.118 121.300 -0.051 0.000 2.338 95 W HA 0.355 5.017 4.660 0.002 0.000 0.307 95 W C -0.732 175.818 176.519 0.051 0.000 1.167 95 W CA -0.832 56.524 57.345 0.018 0.000 1.208 95 W CB 1.274 30.798 29.460 0.108 0.000 1.228 95 W HN 0.435 nan 8.180 nan 0.000 0.499 96 N N 4.084 122.392 118.700 -0.653 0.000 2.437 96 N HA -0.018 4.723 4.740 0.002 0.000 0.243 96 N C 0.211 175.041 175.510 -1.134 0.000 1.041 96 N CA 0.292 52.947 53.050 -0.659 0.000 0.940 96 N CB 0.906 39.147 38.487 -0.411 0.000 1.133 96 N HN 0.413 nan 8.380 nan 0.000 0.506 97 D N 1.953 121.962 120.400 -0.653 0.000 2.371 97 D HA -0.100 4.541 4.640 0.002 0.000 0.221 97 D C 0.824 177.042 176.300 -0.137 0.000 0.986 97 D CA 0.528 54.356 54.000 -0.286 0.000 0.899 97 D CB 0.155 41.028 40.800 0.121 0.000 0.902 97 D HN 0.700 nan 8.370 nan 0.000 0.530 98 D N -0.124 120.165 120.400 -0.185 0.000 2.264 98 D HA -0.126 4.515 4.640 0.002 0.000 0.208 98 D C 1.309 177.563 176.300 -0.076 0.000 0.966 98 D CA 0.811 54.757 54.000 -0.089 0.000 0.864 98 D CB 0.143 40.899 40.800 -0.074 0.000 0.933 98 D HN 0.126 nan 8.370 nan 0.000 0.499 99 E N -0.145 119.929 120.200 -0.211 0.000 2.511 99 E HA -0.063 4.288 4.350 0.002 0.000 0.196 99 E C 1.766 178.418 176.600 0.087 0.000 1.066 99 E CA 0.003 56.335 56.400 -0.113 0.000 0.871 99 E CB 0.094 29.613 29.700 -0.303 0.000 0.863 99 E HN 0.373 nan 8.360 nan 0.000 0.520 100 R N 0.715 121.312 120.500 0.161 0.000 2.070 100 R HA -0.128 4.213 4.340 0.002 0.000 0.233 100 R C 2.296 178.678 176.300 0.136 0.000 1.137 100 R CA 0.923 57.198 56.100 0.292 0.000 0.945 100 R CB -0.340 30.139 30.300 0.297 0.000 0.845 100 R HN 0.108 nan 8.270 nan 0.000 0.430 101 L N 0.828 122.076 121.223 0.041 0.000 2.042 101 L HA -0.124 4.217 4.340 0.002 0.000 0.210 101 L C 2.116 179.043 176.870 0.094 0.000 1.076 101 L CA 1.686 56.485 54.840 -0.069 0.000 0.749 101 L CB -0.479 41.450 42.059 -0.218 0.000 0.893 101 L HN 0.377 nan 8.230 nan 0.000 0.432 102 I N -1.414 119.253 120.570 0.161 0.000 2.252 102 I HA -0.320 3.851 4.170 0.002 0.000 0.245 102 I C 2.055 178.143 176.117 -0.048 0.000 1.102 102 I CA 1.672 63.007 61.300 0.057 0.000 1.385 102 I CB -0.166 37.783 38.000 -0.084 0.000 1.064 102 I HN 0.332 nan 8.210 nan 0.000 0.414 103 T N 1.598 116.163 114.554 0.018 0.000 2.746 103 T HA -0.175 4.176 4.350 0.002 0.000 0.267 103 T C 1.868 176.578 174.700 0.016 0.000 1.039 103 T CA 1.446 63.565 62.100 0.031 0.000 1.142 103 T CB -0.329 68.639 68.868 0.167 0.000 0.866 103 T HN 0.294 nan 8.240 nan 0.000 0.444 104 L N 0.348 121.601 121.223 0.051 0.000 2.017 104 L HA -0.111 4.230 4.340 0.002 0.000 0.208 104 L C 2.953 179.903 176.870 0.133 0.000 1.073 104 L CA 1.011 55.915 54.840 0.108 0.000 0.745 104 L CB -0.768 41.389 42.059 0.164 0.000 0.894 104 L HN 0.381 nan 8.230 nan 0.000 0.432 105 C N -0.179 119.163 119.300 0.070 0.000 2.432 105 C HA -0.153 4.308 4.460 0.002 0.000 0.277 105 C C 3.169 178.169 174.990 0.018 0.000 1.249 105 C CA 0.716 59.760 59.018 0.044 0.000 1.725 105 C CB -1.067 26.709 27.740 0.059 0.000 2.028 105 C HN 0.624 nan 8.230 nan 0.000 0.477 106 A N 0.601 123.407 122.820 -0.023 0.000 1.908 106 A HA 0.009 4.330 4.320 0.002 0.000 0.218 106 A C 2.371 179.985 177.584 0.050 0.000 1.181 106 A CA 2.253 54.279 52.037 -0.019 0.000 0.627 106 A CB -0.972 17.982 19.000 -0.077 0.000 0.818 106 A HN 0.594 nan 8.150 nan 0.000 0.445 107 A N -0.612 122.226 122.820 0.030 0.000 1.877 107 A HA -0.071 4.250 4.320 0.002 0.000 0.216 107 A C 2.167 179.842 177.584 0.151 0.000 1.186 107 A CA 1.765 53.809 52.037 0.013 0.000 0.620 107 A CB -0.642 18.335 19.000 -0.037 0.000 0.822 107 A HN 0.696 nan 8.150 nan 0.000 0.443 108 L N -0.788 120.519 121.223 0.139 0.000 2.141 108 L HA 0.014 4.355 4.340 0.002 0.000 0.209 108 L C 1.881 178.803 176.870 0.086 0.000 1.094 108 L CA 1.540 56.430 54.840 0.084 0.000 0.763 108 L CB -0.136 41.899 42.059 -0.039 0.000 0.908 108 L HN 0.379 nan 8.230 nan 0.000 0.437 109 L N -0.802 120.481 121.223 0.100 0.000 2.607 109 L HA 0.021 4.362 4.340 0.002 0.000 0.228 109 L C 2.247 179.153 176.870 0.059 0.000 1.123 109 L CA 0.125 54.999 54.840 0.056 0.000 0.890 109 L CB -0.715 41.367 42.059 0.040 0.000 1.103 109 L HN 0.439 nan 8.230 nan 0.000 0.468 110 H N -0.803 118.292 119.070 0.041 0.000 2.426 110 H HA -0.170 4.387 4.556 0.002 0.000 0.298 110 H C 0.431 175.844 175.328 0.142 0.000 1.107 110 H CA 1.422 57.516 56.048 0.077 0.000 1.298 110 H CB -0.120 29.692 29.762 0.083 0.000 1.377 110 H HN 0.274 nan 8.280 nan 0.000 0.519 111 D N 0.456 120.512 120.400 -0.575 0.000 2.402 111 D HA 0.072 4.713 4.640 0.002 0.000 0.216 111 D C 1.894 178.209 176.300 0.024 0.000 1.128 111 D CA -0.062 53.823 54.000 -0.192 0.000 0.833 111 D CB 0.541 41.181 40.800 -0.267 0.000 0.971 111 D HN 0.210 nan 8.370 nan 0.000 0.503 112 V N 0.652 120.562 119.914 -0.008 0.000 2.469 112 V HA -0.139 3.982 4.120 0.002 0.000 0.251 112 V C 2.031 178.180 176.094 0.091 0.000 1.064 112 V CA 2.248 64.575 62.300 0.044 0.000 1.066 112 V CB -0.232 31.616 31.823 0.042 0.000 0.667 112 V HN 0.308 nan 8.190 nan 0.000 0.461 113 G N -2.074 106.775 108.800 0.081 0.000 2.848 113 G HA2 -0.093 3.868 3.960 0.002 0.000 0.208 113 G HA3 -0.093 3.868 3.960 0.002 0.000 0.208 113 G C 0.379 175.377 174.900 0.163 0.000 1.152 113 G CA -0.176 44.986 45.100 0.102 0.000 0.789 113 G HN 0.643 nan 8.290 nan 0.000 0.531 114 H N -0.069 119.067 119.070 0.109 0.000 2.886 114 H HA 0.410 4.967 4.556 0.002 0.000 0.329 114 H C 1.132 176.448 175.328 -0.020 0.000 1.044 114 H CA 0.793 56.845 56.048 0.008 0.000 1.456 114 H CB 1.205 30.886 29.762 -0.137 0.000 1.464 114 H HN 0.207 nan 8.280 nan 0.000 0.573 115 G N 3.359 112.186 108.800 0.044 0.000 2.642 115 G HA2 0.317 4.278 3.960 0.002 0.000 0.291 115 G HA3 0.317 4.278 3.960 0.002 0.000 0.291 115 G C -2.508 172.170 174.900 -0.370 0.000 1.345 115 G CA -1.590 43.294 45.100 -0.361 0.000 1.043 115 G HN 0.438 nan 8.290 nan 0.000 0.528 116 P HA 0.089 nan 4.420 nan 0.000 0.271 116 P C -0.968 176.208 177.300 -0.208 0.000 1.216 116 P CA 0.147 62.980 63.100 -0.444 0.000 0.776 116 P CB 0.106 31.547 31.700 -0.432 0.000 0.881 117 Y N -0.026 120.241 120.300 -0.056 0.000 2.980 117 Y HA -0.240 4.311 4.550 0.002 0.000 0.199 117 Y C 1.928 177.902 175.900 0.124 0.000 1.319 117 Y CA 0.456 58.602 58.100 0.077 0.000 0.877 117 Y CB -2.672 35.885 38.460 0.162 0.000 1.259 117 Y HN 0.308 nan 8.280 nan 0.000 0.437 118 S N -0.620 115.150 115.700 0.118 0.000 2.365 118 S HA -0.268 4.203 4.470 0.002 0.000 0.225 118 S C 1.606 176.299 174.600 0.154 0.000 1.039 118 S CA 1.931 60.182 58.200 0.084 0.000 1.033 118 S CB -0.193 62.984 63.200 -0.038 0.000 0.887 118 S HN 0.803 nan 8.310 nan 0.000 0.447 119 H N 0.292 119.497 119.070 0.225 0.000 2.353 119 H HA -0.036 4.521 4.556 0.002 0.000 0.300 119 H C 2.485 177.960 175.328 0.245 0.000 1.090 119 H CA 1.898 58.083 56.048 0.228 0.000 1.327 119 H CB -0.498 29.386 29.762 0.203 0.000 1.383 119 H HN 0.289 nan 8.280 nan 0.000 0.508 120 T N 0.285 115.066 114.554 0.378 0.000 2.770 120 T HA -0.140 4.212 4.350 0.002 0.000 0.263 120 T C 1.724 176.604 174.700 0.301 0.000 1.039 120 T CA 1.066 63.338 62.100 0.286 0.000 1.142 120 T CB -0.510 68.492 68.868 0.223 0.000 0.868 120 T HN 0.179 nan 8.240 nan 0.000 0.435 121 F N 2.085 122.177 119.950 0.236 0.000 2.091 121 F HA -0.140 4.388 4.527 0.002 0.000 0.299 121 F C 2.364 178.338 175.800 0.290 0.000 1.103 121 F CA 1.538 59.713 58.000 0.292 0.000 1.228 121 F CB -0.169 38.979 39.000 0.247 0.000 0.984 121 F HN 0.207 nan 8.300 nan 0.000 0.477 122 E N -1.808 118.659 120.200 0.445 0.000 2.208 122 E HA -0.249 4.102 4.350 0.002 0.000 0.193 122 E C 1.833 178.571 176.600 0.230 0.000 0.988 122 E CA 1.054 57.661 56.400 0.346 0.000 0.828 122 E CB -0.325 29.576 29.700 0.335 0.000 0.763 122 E HN 0.559 nan 8.360 nan 0.000 0.478 123 H N 0.681 119.823 119.070 0.119 0.000 2.363 123 H HA -0.043 4.514 4.556 0.002 0.000 0.301 123 H C 1.759 177.058 175.328 -0.048 0.000 1.074 123 H CA 1.353 57.429 56.048 0.046 0.000 1.354 123 H CB 0.225 30.012 29.762 0.042 0.000 1.397 123 H HN 0.029 nan 8.280 nan 0.000 0.516 124 I N -0.818 119.604 120.570 -0.246 0.000 2.585 124 I HA -0.092 4.079 4.170 0.002 0.000 0.254 124 I C 1.183 176.981 176.117 -0.532 0.000 1.129 124 I CA 0.912 61.907 61.300 -0.507 0.000 1.455 124 I CB -0.833 36.743 38.000 -0.706 0.000 1.111 124 I HN 0.258 nan 8.210 nan 0.000 0.433 125 F N 0.140 120.026 119.950 -0.106 0.000 2.704 125 F HA 0.144 4.673 4.527 0.002 0.000 0.304 125 F C 0.621 176.479 175.800 0.097 0.000 1.094 125 F CA -0.174 57.790 58.000 -0.059 0.000 1.275 125 F CB 0.341 39.138 39.000 -0.338 0.000 1.073 125 F HN -0.013 nan 8.300 nan 0.000 0.586 126 D N 2.042 122.577 120.400 0.224 0.000 2.800 126 D HA -0.160 4.482 4.640 0.002 0.000 0.232 126 D C 0.133 176.616 176.300 0.306 0.000 1.137 126 D CA 1.079 55.210 54.000 0.219 0.000 0.718 126 D CB -0.992 39.911 40.800 0.172 0.000 1.084 126 D HN 0.367 nan 8.370 nan 0.000 0.432 127 T N -1.858 112.918 114.554 0.369 0.000 2.874 127 T HA 0.509 4.860 4.350 0.002 0.000 0.281 127 T C 0.210 175.070 174.700 0.267 0.000 0.994 127 T CA -0.877 61.454 62.100 0.384 0.000 1.015 127 T CB 1.957 71.099 68.868 0.456 0.000 1.028 127 T HN 0.168 nan 8.240 nan 0.000 0.523 128 N N 0.513 119.317 118.700 0.172 0.000 2.549 128 N HA 0.106 4.847 4.740 0.002 0.000 0.281 128 N C 0.926 176.404 175.510 -0.053 0.000 1.084 128 N CA -0.623 52.460 53.050 0.055 0.000 0.862 128 N CB 0.931 39.425 38.487 0.011 0.000 1.333 128 N HN 0.936 nan 8.380 nan 0.000 0.523 129 H N 1.922 120.950 119.070 -0.070 0.000 2.456 129 H HA -0.084 4.473 4.556 0.002 0.000 0.296 129 H C 0.952 176.182 175.328 -0.163 0.000 1.079 129 H CA 1.133 57.075 56.048 -0.176 0.000 1.322 129 H CB 0.374 29.895 29.762 -0.402 0.000 1.388 129 H HN 0.588 nan 8.280 nan 0.000 0.538 130 E N 1.881 121.750 120.200 -0.551 0.000 2.047 130 E HA -0.062 4.289 4.350 0.002 0.000 0.191 130 E C 2.534 179.050 176.600 -0.140 0.000 0.987 130 E CA 1.570 57.793 56.400 -0.295 0.000 0.799 130 E CB -0.356 29.165 29.700 -0.299 0.000 0.752 130 E HN 0.453 nan 8.360 nan 0.000 0.449 131 A N 0.375 123.119 122.820 -0.125 0.000 1.969 131 A HA -0.087 4.234 4.320 0.002 0.000 0.218 131 A C 2.255 179.800 177.584 -0.066 0.000 1.169 131 A CA 1.337 53.331 52.037 -0.072 0.000 0.635 131 A CB -0.606 18.363 19.000 -0.052 0.000 0.810 131 A HN 0.381 nan 8.150 nan 0.000 0.445 132 I N -0.765 119.751 120.570 -0.089 0.000 2.353 132 I HA -0.170 4.001 4.170 0.002 0.000 0.248 132 I C 2.502 178.593 176.117 -0.044 0.000 1.119 132 I CA 1.441 62.680 61.300 -0.102 0.000 1.417 132 I CB -0.570 37.281 38.000 -0.248 0.000 1.078 132 I HN 0.209 nan 8.210 nan 0.000 0.421 133 T N 0.691 115.227 114.554 -0.031 0.000 2.665 133 T HA -0.166 4.186 4.350 0.002 0.000 0.268 133 T C 2.025 176.729 174.700 0.006 0.000 1.035 133 T CA 1.514 63.615 62.100 0.002 0.000 1.151 133 T CB -0.322 68.548 68.868 0.004 0.000 0.862 133 T HN 0.106 nan 8.240 nan 0.000 0.438 134 V N 1.298 121.206 119.914 -0.009 0.000 2.358 134 V HA -0.182 3.939 4.120 0.002 0.000 0.246 134 V C 2.706 178.802 176.094 0.003 0.000 1.047 134 V CA 1.565 63.864 62.300 -0.002 0.000 1.035 134 V CB -0.619 31.198 31.823 -0.010 0.000 0.658 134 V HN 0.491 nan 8.190 nan 0.000 0.452 135 Q N -0.587 119.207 119.800 -0.012 0.000 2.061 135 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 135 Q C 2.296 178.300 176.000 0.006 0.000 0.984 135 Q CA 1.996 57.790 55.803 -0.016 0.000 0.846 135 Q CB -0.232 28.487 28.738 -0.032 0.000 0.902 135 Q HN 0.597 nan 8.270 nan 0.000 0.421 136 I N 0.203 120.788 120.570 0.026 0.000 2.226 136 I HA -0.293 3.878 4.170 0.002 0.000 0.245 136 I C 2.142 178.312 176.117 0.089 0.000 1.100 136 I CA 1.020 62.354 61.300 0.056 0.000 1.374 136 I CB -0.161 37.879 38.000 0.067 0.000 1.057 136 I HN 0.184 nan 8.210 nan 0.000 0.413 137 I N 0.305 120.925 120.570 0.083 0.000 2.315 137 I HA -0.239 3.932 4.170 0.002 0.000 0.248 137 I C 2.233 178.480 176.117 0.217 0.000 1.117 137 I CA 1.832 63.201 61.300 0.114 0.000 1.404 137 I CB -0.306 37.726 38.000 0.052 0.000 1.071 137 I HN 0.373 nan 8.210 nan 0.000 0.419 138 T N -4.021 110.626 114.554 0.154 0.000 3.054 138 T HA 0.230 4.581 4.350 0.002 0.000 0.255 138 T C 0.579 175.224 174.700 -0.091 0.000 1.035 138 T CA -0.318 61.889 62.100 0.179 0.000 0.941 138 T CB 0.018 68.938 68.868 0.086 0.000 1.026 138 T HN -0.024 nan 8.240 nan 0.000 0.533 139 S N 4.025 119.631 115.700 -0.156 0.000 2.429 139 S HA 0.376 4.847 4.470 0.002 0.000 0.302 139 S C -1.734 172.532 174.600 -0.556 0.000 1.115 139 S CA -1.249 56.753 58.200 -0.330 0.000 1.095 139 S CB 1.722 64.838 63.200 -0.140 0.000 0.987 139 S HN 0.168 nan 8.310 nan 0.000 0.474 140 P HA -0.206 nan 4.420 nan 0.000 0.222 140 P C 1.082 178.304 177.300 -0.129 0.000 1.142 140 P CA 1.030 63.728 63.100 -0.671 0.000 0.788 140 P CB 0.066 31.513 31.700 -0.421 0.000 0.767 141 E N 0.216 120.350 120.200 -0.111 0.000 2.208 141 E HA -0.063 4.288 4.350 0.002 0.000 0.193 141 E C 0.706 177.326 176.600 0.033 0.000 0.988 141 E CA 0.497 56.886 56.400 -0.019 0.000 0.828 141 E CB -0.911 28.776 29.700 -0.023 0.000 0.763 141 E HN 0.217 nan 8.360 nan 0.000 0.478 142 T N -1.345 113.242 114.554 0.054 0.000 2.910 142 T HA 0.083 4.434 4.350 0.002 0.000 0.293 142 T C 0.834 175.617 174.700 0.138 0.000 1.015 142 T CA -0.321 61.836 62.100 0.096 0.000 1.094 142 T CB 1.917 70.849 68.868 0.106 0.000 0.968 142 T HN 0.236 nan 8.240 nan 0.000 0.521 143 E N 1.340 121.605 120.200 0.110 0.000 2.150 143 E HA -0.094 4.257 4.350 0.002 0.000 0.193 143 E C 1.794 178.468 176.600 0.124 0.000 0.985 143 E CA 0.613 57.077 56.400 0.106 0.000 0.814 143 E CB -0.118 29.629 29.700 0.078 0.000 0.752 143 E HN 0.590 nan 8.360 nan 0.000 0.466 144 V N 0.747 120.738 119.914 0.128 0.000 2.287 144 V HA -0.289 3.833 4.120 0.002 0.000 0.248 144 V C 2.119 178.308 176.094 0.157 0.000 1.053 144 V CA 2.230 64.606 62.300 0.128 0.000 1.027 144 V CB -0.755 31.136 31.823 0.113 0.000 0.646 144 V HN 0.461 nan 8.190 nan 0.000 0.447 145 Y N 0.882 121.221 120.300 0.065 0.000 2.114 145 Y HA -0.294 4.256 4.550 0.001 0.000 0.284 145 Y C 2.699 178.647 175.900 0.080 0.000 1.143 145 Y CA 2.110 60.251 58.100 0.068 0.000 1.135 145 Y CB -0.355 38.135 38.460 0.049 0.000 0.980 145 Y HN 0.278 nan 8.280 nan 0.000 0.499 146 Q N 0.296 120.223 119.800 0.212 0.000 2.133 146 Q HA -0.244 4.098 4.340 0.002 0.000 0.208 146 Q C 2.250 178.245 176.000 -0.009 0.000 0.991 146 Q CA 2.589 58.444 55.803 0.087 0.000 0.867 146 Q CB -0.345 28.470 28.738 0.128 0.000 0.911 146 Q HN 0.610 nan 8.270 nan 0.000 0.417 147 I N 0.024 120.627 120.570 0.055 0.000 2.202 147 I HA -0.271 3.900 4.170 0.002 0.000 0.242 147 I C 2.020 178.237 176.117 0.167 0.000 1.091 147 I CA 1.042 62.421 61.300 0.132 0.000 1.368 147 I CB -0.188 37.914 38.000 0.170 0.000 1.058 147 I HN 0.192 nan 8.210 nan 0.000 0.410 148 L N 0.156 121.431 121.223 0.087 0.000 2.109 148 L HA -0.154 4.187 4.340 0.002 0.000 0.207 148 L C 2.252 179.172 176.870 0.084 0.000 1.086 148 L CA 1.160 56.110 54.840 0.183 0.000 0.760 148 L CB -0.760 41.404 42.059 0.175 0.000 0.910 148 L HN 0.281 nan 8.230 nan 0.000 0.437 149 N N 0.621 119.193 118.700 -0.214 0.000 2.205 149 N HA -0.234 4.507 4.740 0.002 0.000 0.186 149 N C 1.953 177.416 175.510 -0.080 0.000 1.015 149 N CA 1.151 54.049 53.050 -0.253 0.000 0.862 149 N CB -0.056 38.102 38.487 -0.549 0.000 0.986 149 N HN 0.114 nan 8.380 nan 0.000 0.429 150 R N -0.453 120.022 120.500 -0.041 0.000 2.189 150 R HA 0.021 4.362 4.340 0.002 0.000 0.218 150 R C 1.471 177.832 176.300 0.103 0.000 1.074 150 R CA 0.564 56.642 56.100 -0.037 0.000 0.991 150 R CB 0.058 30.222 30.300 -0.226 0.000 0.883 150 R HN 0.105 nan 8.270 nan 0.000 0.457 151 V N -0.104 119.888 119.914 0.129 0.000 2.307 151 V HA -0.114 4.007 4.120 0.002 0.000 0.245 151 V C 0.790 176.805 176.094 -0.132 0.000 1.045 151 V CA 1.667 63.910 62.300 -0.095 0.000 1.024 151 V CB -0.115 31.325 31.823 -0.638 0.000 0.651 151 V HN 0.558 nan 8.190 nan 0.000 0.449 152 S N -3.058 112.614 115.700 -0.047 0.000 2.586 152 S HA 0.614 5.086 4.470 0.002 0.000 0.277 152 S C 0.209 174.852 174.600 0.071 0.000 1.131 152 S CA -0.106 58.106 58.200 0.019 0.000 0.848 152 S CB 1.347 64.564 63.200 0.029 0.000 1.091 152 S HN 0.433 nan 8.310 nan 0.000 0.453 153 A N 0.914 123.764 122.820 0.051 0.000 1.978 153 A HA -0.032 4.289 4.320 0.002 0.000 0.220 153 A C 1.283 178.917 177.584 0.082 0.000 1.170 153 A CA 1.840 53.907 52.037 0.050 0.000 0.636 153 A CB -0.766 18.265 19.000 0.051 0.000 0.810 153 A HN 0.844 nan 8.150 nan 0.000 0.448 154 D N -1.825 118.640 120.400 0.108 0.000 2.325 154 D HA 0.095 4.736 4.640 0.002 0.000 0.225 154 D C 0.909 177.304 176.300 0.159 0.000 1.096 154 D CA -0.009 54.062 54.000 0.118 0.000 0.844 154 D CB -0.010 40.851 40.800 0.101 0.000 0.925 154 D HN 0.459 nan 8.370 nan 0.000 0.513 155 F N 1.895 121.846 119.950 0.001 0.000 2.187 155 F HA 0.062 4.590 4.527 0.001 0.000 0.295 155 F C -0.930 174.865 175.800 -0.008 0.000 1.091 155 F CA 0.155 58.151 58.000 -0.006 0.000 1.308 155 F CB -0.758 38.228 39.000 -0.023 0.000 1.030 155 F HN -0.063 nan 8.300 nan 0.000 0.487 156 P HA -0.178 nan 4.420 nan 0.000 0.215 156 P C 1.527 178.800 177.300 -0.046 0.000 1.153 156 P CA 1.707 64.780 63.100 -0.044 0.000 0.853 156 P CB -0.029 31.713 31.700 0.071 0.000 0.788 157 E N -0.136 120.070 120.200 0.009 0.000 2.106 157 E HA -0.154 4.197 4.350 0.002 0.000 0.192 157 E C 1.855 178.440 176.600 -0.025 0.000 0.984 157 E CA 1.122 57.531 56.400 0.014 0.000 0.806 157 E CB -0.344 29.386 29.700 0.050 0.000 0.750 157 E HN 0.339 nan 8.360 nan 0.000 0.458 158 K N 0.329 120.688 120.400 -0.068 0.000 2.026 158 K HA -0.090 4.231 4.320 0.002 0.000 0.208 158 K C 2.249 178.703 176.600 -0.242 0.000 1.048 158 K CA 1.135 57.385 56.287 -0.062 0.000 0.929 158 K CB -0.128 32.351 32.500 -0.035 0.000 0.713 158 K HN -0.055 nan 8.250 nan 0.000 0.439 159 V N 1.434 121.087 119.914 -0.436 0.000 2.343 159 V HA -0.277 3.844 4.120 0.002 0.000 0.247 159 V C 2.355 178.331 176.094 -0.196 0.000 1.051 159 V CA 2.080 64.136 62.300 -0.408 0.000 1.036 159 V CB -0.726 30.821 31.823 -0.461 0.000 0.654 159 V HN 0.377 nan 8.190 nan 0.000 0.451 160 A N 0.756 123.506 122.820 -0.116 0.000 1.933 160 A HA -0.221 4.100 4.320 0.002 0.000 0.218 160 A C 2.524 180.096 177.584 -0.020 0.000 1.175 160 A CA 2.281 54.292 52.037 -0.043 0.000 0.628 160 A CB -0.788 18.206 19.000 -0.010 0.000 0.814 160 A HN 0.708 nan 8.150 nan 0.000 0.444 161 S N -0.518 115.180 115.700 -0.003 0.000 2.474 161 S HA -0.068 4.403 4.470 0.002 0.000 0.235 161 S C 1.651 176.296 174.600 0.075 0.000 0.997 161 S CA 1.233 59.470 58.200 0.061 0.000 0.949 161 S CB -0.644 62.634 63.200 0.131 0.000 0.766 161 S HN 0.241 nan 8.310 nan 0.000 0.517 162 V N 1.669 121.568 119.914 -0.024 0.000 2.323 162 V HA -0.049 4.072 4.120 0.002 0.000 0.244 162 V C 2.423 178.519 176.094 0.004 0.000 1.041 162 V CA 1.705 63.974 62.300 -0.051 0.000 1.025 162 V CB -0.663 31.032 31.823 -0.213 0.000 0.656 162 V HN 0.449 nan 8.190 nan 0.000 0.451 163 I N 1.104 121.673 120.570 -0.002 0.000 2.226 163 I HA -0.212 3.959 4.170 0.002 0.000 0.245 163 I C 2.507 178.647 176.117 0.039 0.000 1.100 163 I CA 2.020 63.339 61.300 0.032 0.000 1.374 163 I CB -0.475 37.546 38.000 0.035 0.000 1.057 163 I HN 0.490 nan 8.210 nan 0.000 0.413 164 T N -2.359 112.214 114.554 0.031 0.000 3.160 164 T HA 0.015 4.366 4.350 0.002 0.000 0.257 164 T C 0.902 175.630 174.700 0.046 0.000 1.147 164 T CA -0.047 62.073 62.100 0.033 0.000 1.064 164 T CB -0.250 68.633 68.868 0.025 0.000 0.949 164 T HN 0.321 nan 8.240 nan 0.000 0.526 165 K N 0.205 120.641 120.400 0.059 0.000 3.160 165 K HA -0.229 4.092 4.320 0.002 0.000 0.280 165 K C 0.620 177.265 176.600 0.075 0.000 1.154 165 K CA 1.037 57.367 56.287 0.071 0.000 0.822 165 K CB -1.648 30.888 32.500 0.061 0.000 1.239 165 K HN 0.576 nan 8.250 nan 0.000 0.489 166 Q N -0.656 119.194 119.800 0.084 0.000 2.282 166 Q HA 0.073 4.414 4.340 0.002 0.000 0.206 166 Q C -0.020 176.032 176.000 0.087 0.000 0.878 166 Q CA -0.201 55.642 55.803 0.067 0.000 0.944 166 Q CB 0.320 29.088 28.738 0.049 0.000 1.100 166 Q HN 0.356 nan 8.270 nan 0.000 0.509 167 Y N 3.426 123.722 120.300 -0.006 0.000 2.526 167 Y HA 0.023 4.574 4.550 0.001 0.000 0.330 167 Y C -1.514 174.380 175.900 -0.009 0.000 1.156 167 Y CA -1.948 56.146 58.100 -0.011 0.000 1.419 167 Y CB 0.878 39.331 38.460 -0.013 0.000 1.250 167 Y HN 0.042 nan 8.280 nan 0.000 0.540 168 P HA -0.124 nan 4.420 nan 0.000 0.239 168 P C -0.455 176.712 177.300 -0.221 0.000 1.184 168 P CA 0.827 63.753 63.100 -0.291 0.000 0.760 168 P CB 0.138 31.650 31.700 -0.313 0.000 0.884 169 N N 0.897 119.488 118.700 -0.181 0.000 2.457 169 N HA 0.147 4.888 4.740 0.002 0.000 0.250 169 N C -1.840 173.734 175.510 0.106 0.000 0.982 169 N CA -2.358 50.702 53.050 0.016 0.000 0.941 169 N CB 1.454 40.017 38.487 0.127 0.000 1.120 169 N HN -0.147 nan 8.380 nan 0.000 0.505 170 P HA -0.067 nan 4.420 nan 0.000 0.219 170 P C 0.832 178.158 177.300 0.043 0.000 1.150 170 P CA 1.175 64.283 63.100 0.013 0.000 0.814 170 P CB 0.478 32.133 31.700 -0.075 0.000 0.787 171 Q N -0.503 119.338 119.800 0.068 0.000 2.124 171 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 171 Q C 2.079 178.227 176.000 0.247 0.000 0.977 171 Q CA 1.278 57.182 55.803 0.168 0.000 0.850 171 Q CB -0.783 28.132 28.738 0.294 0.000 0.901 171 Q HN 0.130 nan 8.270 nan 0.000 0.429 172 V N 0.131 120.211 119.914 0.277 0.000 2.323 172 V HA -0.194 3.927 4.120 0.002 0.000 0.244 172 V C 2.236 178.409 176.094 0.131 0.000 1.041 172 V CA 1.237 63.684 62.300 0.246 0.000 1.025 172 V CB -0.373 31.601 31.823 0.251 0.000 0.656 172 V HN 0.168 nan 8.190 nan 0.000 0.451 173 V N -0.157 119.841 119.914 0.141 0.000 2.332 173 V HA -0.333 3.788 4.120 0.002 0.000 0.248 173 V C 2.405 178.540 176.094 0.068 0.000 1.055 173 V CA 2.178 64.536 62.300 0.097 0.000 1.038 173 V CB -0.702 31.186 31.823 0.110 0.000 0.651 173 V HN 0.605 nan 8.190 nan 0.000 0.450 174 Q N -1.359 118.482 119.800 0.068 0.000 2.311 174 Q HA -0.033 4.308 4.340 0.002 0.000 0.203 174 Q C 2.164 178.183 176.000 0.032 0.000 0.954 174 Q CA 1.016 56.852 55.803 0.055 0.000 0.885 174 Q CB -0.121 28.651 28.738 0.056 0.000 0.963 174 Q HN 0.605 nan 8.270 nan 0.000 0.471 175 M N 0.232 119.843 119.600 0.019 0.000 2.159 175 M HA -0.173 4.308 4.480 0.002 0.000 0.263 175 M C 1.350 177.614 176.300 -0.061 0.000 1.063 175 M CA 1.235 56.505 55.300 -0.050 0.000 1.110 175 M CB 0.253 32.798 32.600 -0.091 0.000 1.374 175 M HN 0.177 nan 8.290 nan 0.000 0.411 176 I N -1.628 118.924 120.570 -0.031 0.000 2.400 176 I HA 0.015 4.186 4.170 0.002 0.000 0.248 176 I C 1.032 177.143 176.117 -0.011 0.000 1.109 176 I CA 0.700 61.973 61.300 -0.044 0.000 1.425 176 I CB -0.665 37.322 38.000 -0.023 0.000 1.094 176 I HN 0.132 nan 8.210 nan 0.000 0.425 177 S N 0.746 116.464 115.700 0.029 0.000 2.673 177 S HA 0.584 5.055 4.470 0.002 0.000 0.256 177 S C -0.357 174.287 174.600 0.073 0.000 1.141 177 S CA -0.256 57.982 58.200 0.063 0.000 1.109 177 S CB 0.278 63.528 63.200 0.082 0.000 1.101 177 S HN 0.413 nan 8.310 nan 0.000 0.471 178 S N 3.949 119.697 115.700 0.080 0.000 2.694 178 S HA 0.406 4.877 4.470 0.002 0.000 0.273 178 S C 0.282 174.942 174.600 0.100 0.000 1.180 178 S CA -0.763 57.492 58.200 0.091 0.000 0.864 178 S CB 0.557 63.812 63.200 0.091 0.000 1.198 178 S HN 0.362 nan 8.310 nan 0.000 0.499 179 Q N 0.190 120.053 119.800 0.105 0.000 2.124 179 Q HA 0.178 4.519 4.340 0.002 0.000 0.202 179 Q C 0.321 176.373 176.000 0.086 0.000 0.977 179 Q CA 1.376 57.247 55.803 0.114 0.000 0.850 179 Q CB -0.429 28.372 28.738 0.105 0.000 0.901 179 Q HN 0.708 nan 8.270 nan 0.000 0.429 180 I N 2.249 122.808 120.570 -0.018 0.000 2.595 180 I HA 0.149 4.320 4.170 0.002 0.000 0.275 180 I C -0.927 175.137 176.117 -0.088 0.000 1.092 180 I CA -0.773 60.352 61.300 -0.292 0.000 1.145 180 I CB 0.838 38.471 38.000 -0.613 0.000 1.276 180 I HN -0.043 nan 8.210 nan 0.000 0.497 181 D N 3.634 123.999 120.400 -0.059 0.000 2.497 181 D HA 0.538 5.179 4.640 0.002 0.000 0.243 181 D C 0.941 177.209 176.300 -0.054 0.000 1.039 181 D CA -0.760 53.221 54.000 -0.033 0.000 1.052 181 D CB 1.503 42.301 40.800 -0.003 0.000 1.344 181 D HN 0.185 nan 8.370 nan 0.000 0.553 182 A N 0.019 122.789 122.820 -0.083 0.000 1.940 182 A HA -0.207 4.114 4.320 0.002 0.000 0.219 182 A C 1.705 179.251 177.584 -0.062 0.000 1.176 182 A CA 2.109 54.090 52.037 -0.093 0.000 0.631 182 A CB -0.970 17.932 19.000 -0.163 0.000 0.814 182 A HN 0.696 nan 8.150 nan 0.000 0.446 183 D N -0.310 120.039 120.400 -0.084 0.000 2.087 183 D HA -0.170 4.472 4.640 0.002 0.000 0.192 183 D C 2.182 178.489 176.300 0.013 0.000 0.993 183 D CA 1.593 55.593 54.000 -0.000 0.000 0.828 183 D CB -0.227 40.580 40.800 0.012 0.000 0.968 183 D HN 0.459 nan 8.370 nan 0.000 0.448 184 R N -0.741 119.659 120.500 -0.167 0.000 2.115 184 R HA 0.040 4.381 4.340 0.002 0.000 0.226 184 R C 2.618 178.715 176.300 -0.339 0.000 1.100 184 R CA 0.897 56.635 56.100 -0.603 0.000 0.980 184 R CB -0.176 30.040 30.300 -0.141 0.000 0.875 184 R HN 0.326 nan 8.270 nan 0.000 0.445 185 M N 0.101 119.710 119.600 0.017 0.000 2.175 185 M HA -0.155 4.326 4.480 0.002 0.000 0.264 185 M C 1.648 178.124 176.300 0.293 0.000 1.063 185 M CA 1.616 57.085 55.300 0.281 0.000 1.119 185 M CB -0.230 32.553 32.600 0.306 0.000 1.377 185 M HN 0.083 nan 8.290 nan 0.000 0.415 186 D N -0.089 120.437 120.400 0.211 0.000 2.097 186 D HA -0.196 4.445 4.640 0.002 0.000 0.197 186 D C 1.873 178.382 176.300 0.347 0.000 0.984 186 D CA 1.548 55.741 54.000 0.323 0.000 0.826 186 D CB -0.099 40.913 40.800 0.354 0.000 0.973 186 D HN 0.472 nan 8.370 nan 0.000 0.460 187 Y N 0.290 120.786 120.300 0.327 0.000 2.293 187 Y HA 0.058 4.609 4.550 0.002 0.000 0.291 187 Y C 1.847 177.849 175.900 0.170 0.000 1.137 187 Y CA 0.646 58.823 58.100 0.130 0.000 1.202 187 Y CB -1.032 37.325 38.460 -0.172 0.000 0.990 187 Y HN 0.014 nan 8.280 nan 0.000 0.537 188 L N -0.004 121.375 121.223 0.260 0.000 2.046 188 L HA -0.176 4.165 4.340 0.002 0.000 0.208 188 L C 2.537 179.557 176.870 0.250 0.000 1.077 188 L CA 1.329 56.346 54.840 0.295 0.000 0.747 188 L CB -0.604 41.585 42.059 0.217 0.000 0.896 188 L HN 0.289 nan 8.230 nan 0.000 0.432 189 L N -0.788 120.583 121.223 0.247 0.000 2.044 189 L HA -0.172 4.170 4.340 0.002 0.000 0.205 189 L C 2.826 179.745 176.870 0.081 0.000 1.075 189 L CA 1.108 56.015 54.840 0.113 0.000 0.747 189 L CB -0.430 41.640 42.059 0.018 0.000 0.903 189 L HN 0.188 nan 8.230 nan 0.000 0.435 190 R N 0.186 120.758 120.500 0.120 0.000 2.066 190 R HA -0.163 4.178 4.340 0.002 0.000 0.232 190 R C 1.939 178.295 176.300 0.093 0.000 1.131 190 R CA 1.823 58.000 56.100 0.129 0.000 0.955 190 R CB -0.087 30.309 30.300 0.159 0.000 0.851 190 R HN 0.305 nan 8.270 nan 0.000 0.432 191 D N 0.325 120.797 120.400 0.119 0.000 2.117 191 D HA -0.135 4.506 4.640 0.002 0.000 0.197 191 D C 1.741 178.030 176.300 -0.018 0.000 0.987 191 D CA 1.438 55.489 54.000 0.085 0.000 0.829 191 D CB -0.379 40.534 40.800 0.189 0.000 0.961 191 D HN 0.368 nan 8.370 nan 0.000 0.460 192 A N 0.389 123.206 122.820 -0.006 0.000 1.865 192 A HA -0.258 4.063 4.320 0.002 0.000 0.217 192 A C 2.245 179.798 177.584 -0.052 0.000 1.191 192 A CA 1.529 53.533 52.037 -0.054 0.000 0.623 192 A CB -1.256 17.748 19.000 0.007 0.000 0.826 192 A HN 0.334 nan 8.150 nan 0.000 0.444 193 Y N -1.028 119.184 120.300 -0.147 0.000 2.181 193 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 193 Y C 1.935 177.604 175.900 -0.386 0.000 1.146 193 Y CA 2.165 60.100 58.100 -0.275 0.000 1.164 193 Y CB -0.268 37.980 38.460 -0.353 0.000 0.982 193 Y HN 0.293 nan 8.280 nan 0.000 0.515 194 F N -0.816 119.065 119.950 -0.114 0.000 2.270 194 F HA -0.097 4.431 4.527 0.002 0.000 0.295 194 F C 2.648 178.363 175.800 -0.141 0.000 1.087 194 F CA 1.474 59.385 58.000 -0.147 0.000 1.365 194 F CB -0.942 37.905 39.000 -0.254 0.000 1.056 194 F HN 0.050 nan 8.300 nan 0.000 0.506 195 T N -2.976 111.562 114.554 -0.028 0.000 2.915 195 T HA 0.117 4.468 4.350 0.002 0.000 0.269 195 T C 2.022 176.635 174.700 -0.144 0.000 1.071 195 T CA 0.992 63.006 62.100 -0.144 0.000 1.132 195 T CB -0.694 67.872 68.868 -0.504 0.000 0.878 195 T HN 0.471 nan 8.240 nan 0.000 0.479 196 G N 0.783 109.471 108.800 -0.186 0.000 2.179 196 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 196 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 196 G C 0.369 175.201 174.900 -0.114 0.000 0.977 196 G CA 0.319 45.318 45.100 -0.168 0.000 0.641 196 G HN 0.685 nan 8.290 nan 0.000 0.533 197 T N 1.971 116.412 114.554 -0.188 0.000 3.688 197 T HA 0.373 4.724 4.350 0.002 0.000 0.307 197 T C 0.527 175.180 174.700 -0.078 0.000 1.382 197 T CA -0.002 61.954 62.100 -0.241 0.000 1.136 197 T CB 0.321 68.886 68.868 -0.505 0.000 1.207 197 T HN 0.400 nan 8.240 nan 0.000 0.854 198 E N 1.991 122.259 120.200 0.114 0.000 2.325 198 E HA 0.106 4.457 4.350 0.002 0.000 0.295 198 E C 0.057 176.829 176.600 0.286 0.000 1.461 198 E CA -0.086 56.390 56.400 0.127 0.000 1.698 198 E CB 0.182 29.902 29.700 0.034 0.000 1.496 198 E HN 0.799 nan 8.360 nan 0.000 0.474 199 Y N -0.757 119.521 120.300 -0.036 0.000 2.441 199 Y HA 0.103 4.654 4.550 0.002 0.000 0.288 199 Y C 2.384 178.298 175.900 0.023 0.000 1.118 199 Y CA -0.220 57.878 58.100 -0.004 0.000 1.215 199 Y CB 0.450 38.906 38.460 -0.007 0.000 1.118 199 Y HN 0.268 nan 8.280 nan 0.000 0.547 200 G N 0.963 109.869 108.800 0.177 0.000 3.340 200 G HA2 -0.031 3.930 3.960 0.002 0.000 0.240 200 G HA3 -0.031 3.930 3.960 0.002 0.000 0.240 200 G C 0.163 175.181 174.900 0.197 0.000 1.327 200 G CA 0.150 45.337 45.100 0.145 0.000 1.170 200 G HN 0.247 nan 8.290 nan 0.000 0.520 201 T N -0.712 113.935 114.554 0.156 0.000 3.029 201 T HA 0.576 4.927 4.350 0.002 0.000 0.346 201 T C 0.229 174.997 174.700 0.113 0.000 1.211 201 T CA -1.231 60.913 62.100 0.073 0.000 1.009 201 T CB -0.138 68.729 68.868 -0.001 0.000 1.084 201 T HN 0.239 nan 8.240 nan 0.000 0.536 202 F N 0.776 120.765 119.950 0.066 0.000 2.299 202 F HA 0.690 5.218 4.527 0.002 0.000 0.293 202 F C 0.274 176.117 175.800 0.072 0.000 1.252 202 F CA -1.252 56.793 58.000 0.076 0.000 1.160 202 F CB 0.322 39.393 39.000 0.119 0.000 1.405 202 F HN 0.300 nan 8.300 nan 0.000 0.517 203 D N 1.137 121.526 120.400 -0.018 0.000 2.373 203 D HA 0.154 4.795 4.640 0.002 0.000 0.227 203 D C 0.480 176.710 176.300 -0.117 0.000 1.091 203 D CA -0.468 53.449 54.000 -0.139 0.000 0.840 203 D CB 1.394 42.194 40.800 0.000 0.000 1.060 203 D HN 0.630 nan 8.370 nan 0.000 0.502 204 L N 4.148 125.172 121.223 -0.332 0.000 2.017 204 L HA -0.129 4.212 4.340 0.002 0.000 0.208 204 L C 2.298 179.191 176.870 0.039 0.000 1.073 204 L CA 2.635 57.418 54.840 -0.095 0.000 0.745 204 L CB -1.136 40.854 42.059 -0.116 0.000 0.894 204 L HN 0.672 nan 8.230 nan 0.000 0.432 205 T N -3.023 111.533 114.554 0.003 0.000 2.881 205 T HA -0.254 4.097 4.350 0.002 0.000 0.270 205 T C 2.078 176.811 174.700 0.056 0.000 1.068 205 T CA 1.348 63.463 62.100 0.026 0.000 1.131 205 T CB -0.411 68.465 68.868 0.013 0.000 0.871 205 T HN 0.261 nan 8.240 nan 0.000 0.479 206 R N 0.931 121.475 120.500 0.073 0.000 2.073 206 R HA 0.205 4.546 4.340 0.002 0.000 0.229 206 R C 2.397 178.772 176.300 0.126 0.000 1.120 206 R CA 1.000 57.158 56.100 0.096 0.000 0.967 206 R CB -0.955 29.406 30.300 0.101 0.000 0.862 206 R HN 0.409 nan 8.270 nan 0.000 0.436 207 I N 0.721 121.391 120.570 0.166 0.000 2.264 207 I HA -0.251 3.920 4.170 0.002 0.000 0.248 207 I C 1.858 178.078 176.117 0.172 0.000 1.111 207 I CA 1.341 62.748 61.300 0.178 0.000 1.382 207 I CB -0.568 37.559 38.000 0.211 0.000 1.060 207 I HN 0.245 nan 8.210 nan 0.000 0.418 208 L N -0.126 121.170 121.223 0.121 0.000 2.362 208 L HA -0.134 4.207 4.340 0.002 0.000 0.219 208 L C 2.222 179.154 176.870 0.102 0.000 1.134 208 L CA 0.610 55.496 54.840 0.076 0.000 0.807 208 L CB -0.495 41.575 42.059 0.019 0.000 0.927 208 L HN 0.172 nan 8.230 nan 0.000 0.447 209 R N -0.193 120.375 120.500 0.113 0.000 2.297 209 R HA 0.027 4.368 4.340 0.002 0.000 0.197 209 R C 1.626 178.017 176.300 0.150 0.000 0.943 209 R CA 0.785 56.959 56.100 0.124 0.000 1.038 209 R CB 0.008 30.365 30.300 0.094 0.000 0.957 209 R HN 0.417 nan 8.270 nan 0.000 0.484 210 V N -2.979 117.034 119.914 0.164 0.000 3.612 210 V HA 0.321 4.442 4.120 0.002 0.000 0.268 210 V C 1.098 177.277 176.094 0.142 0.000 1.365 210 V CA -0.329 62.069 62.300 0.163 0.000 1.044 210 V CB -0.029 31.899 31.823 0.175 0.000 0.820 210 V HN -0.020 nan 8.190 nan 0.000 0.444 211 I N 2.381 123.051 120.570 0.166 0.000 2.752 211 I HA 0.393 4.564 4.170 0.002 0.000 0.287 211 I C 0.266 176.356 176.117 -0.046 0.000 1.188 211 I CA 0.269 61.556 61.300 -0.021 0.000 1.427 211 I CB 0.382 38.405 38.000 0.038 0.000 1.365 211 I HN 0.290 nan 8.210 nan 0.000 0.585 212 R N 7.400 127.731 120.500 -0.283 0.000 2.651 212 R HA 0.576 4.917 4.340 0.002 0.000 0.278 212 R C -2.690 173.260 176.300 -0.584 0.000 1.010 212 R CA -1.843 53.886 56.100 -0.617 0.000 0.896 212 R CB 1.922 31.887 30.300 -0.559 0.000 1.211 212 R HN 0.297 nan 8.270 nan 0.000 0.456 213 P HA 0.377 nan 4.420 nan 0.000 0.281 213 P C -1.433 175.790 177.300 -0.129 0.000 1.264 213 P CA -0.299 62.512 63.100 -0.483 0.000 0.824 213 P CB 1.034 32.374 31.700 -0.600 0.000 1.092 214 Y N -1.953 118.231 120.300 -0.194 0.000 2.744 214 Y HA 0.424 4.975 4.550 0.002 0.000 0.330 214 Y C 1.584 177.446 175.900 -0.064 0.000 1.263 214 Y CA -1.089 56.934 58.100 -0.129 0.000 1.065 214 Y CB 0.388 38.774 38.460 -0.124 0.000 1.306 214 Y HN 0.334 nan 8.280 nan 0.000 0.459 215 K N 0.235 120.545 120.400 -0.151 0.000 2.103 215 K HA -0.012 4.309 4.320 0.002 0.000 0.207 215 K C 1.275 177.625 176.600 -0.418 0.000 1.048 215 K CA 1.959 58.124 56.287 -0.203 0.000 0.930 215 K CB -0.650 31.817 32.500 -0.054 0.000 0.716 215 K HN 0.893 nan 8.250 nan 0.000 0.444 216 G N -0.204 108.053 108.800 -0.904 0.000 3.088 216 G HA2 0.422 4.383 3.960 0.002 0.000 0.217 216 G HA3 0.422 4.383 3.960 0.002 0.000 0.217 216 G C 0.474 174.910 174.900 -0.772 0.000 1.159 216 G CA 0.140 44.816 45.100 -0.706 0.000 0.760 216 G HN 0.703 nan 8.290 nan 0.000 0.550 217 G N -0.351 107.819 108.800 -1.050 0.000 2.350 217 G HA2 0.100 4.061 3.960 0.002 0.000 0.085 217 G HA3 0.100 4.061 3.960 0.002 0.000 0.085 217 G C -1.293 173.482 174.900 -0.208 0.000 1.159 217 G CA -0.607 44.251 45.100 -0.404 0.000 1.146 217 G HN 0.252 nan 8.290 nan 0.000 0.449 218 I N 1.630 122.238 120.570 0.064 0.000 2.569 218 I HA 0.736 4.908 4.170 0.002 0.000 0.296 218 I C 0.416 176.549 176.117 0.026 0.000 1.028 218 I CA -0.488 60.847 61.300 0.057 0.000 1.082 218 I CB 2.026 40.009 38.000 -0.027 0.000 1.264 218 I HN 1.015 nan 8.210 nan 0.000 0.429 219 A N 4.917 127.583 122.820 -0.256 0.000 2.564 219 A HA 0.903 5.224 4.320 0.002 0.000 0.288 219 A C -1.747 175.397 177.584 -0.733 0.000 1.164 219 A CA -0.431 51.380 52.037 -0.378 0.000 0.712 219 A CB 1.341 20.126 19.000 -0.358 0.000 1.303 219 A HN 0.474 nan 8.150 nan 0.000 0.418 220 F N 0.148 120.042 119.950 -0.094 0.000 2.539 220 F HA 0.626 5.154 4.527 0.002 0.000 0.318 220 F C 0.790 176.532 175.800 -0.096 0.000 1.135 220 F CA -0.311 57.641 58.000 -0.081 0.000 0.915 220 F CB 1.980 40.939 39.000 -0.068 0.000 1.176 220 F HN 0.808 nan 8.300 nan 0.000 0.440 221 A N 3.192 126.042 122.820 0.050 0.000 2.561 221 A HA 0.102 4.423 4.320 0.002 0.000 0.234 221 A C 1.398 178.993 177.584 0.020 0.000 1.055 221 A CA -0.222 51.819 52.037 0.007 0.000 0.756 221 A CB 0.212 19.223 19.000 0.018 0.000 0.986 221 A HN 0.994 nan 8.150 nan 0.000 0.505 222 M N 2.247 121.840 119.600 -0.012 0.000 2.159 222 M HA -0.161 4.320 4.480 0.002 0.000 0.263 222 M C 1.819 178.099 176.300 -0.033 0.000 1.063 222 M CA 2.345 57.628 55.300 -0.028 0.000 1.110 222 M CB -0.572 32.007 32.600 -0.035 0.000 1.374 222 M HN 0.915 nan 8.290 nan 0.000 0.411 223 N N -0.545 118.151 118.700 -0.007 0.000 2.573 223 N HA -0.046 4.695 4.740 0.002 0.000 0.187 223 N C 1.168 176.690 175.510 0.020 0.000 1.107 223 N CA 1.345 54.400 53.050 0.008 0.000 0.918 223 N CB -0.718 37.787 38.487 0.029 0.000 0.966 223 N HN 0.486 nan 8.380 nan 0.000 0.448 224 G N 0.689 109.500 108.800 0.019 0.000 3.502 224 G HA2 0.163 4.124 3.960 0.002 0.000 0.267 224 G HA3 0.163 4.124 3.960 0.002 0.000 0.267 224 G C 1.391 176.284 174.900 -0.012 0.000 1.090 224 G CA 0.092 45.215 45.100 0.038 0.000 0.795 224 G HN 0.444 nan 8.290 nan 0.000 0.535 225 M N -1.409 118.128 119.600 -0.106 0.000 2.213 225 M HA 0.000 4.482 4.480 0.002 0.000 0.263 225 M C 1.989 178.184 176.300 -0.176 0.000 1.062 225 M CA 1.386 56.581 55.300 -0.176 0.000 1.105 225 M CB -0.637 31.812 32.600 -0.251 0.000 1.385 225 M HN 0.022 nan 8.290 nan 0.000 0.417 226 H N 0.812 119.886 119.070 0.006 0.000 2.457 226 H HA 0.139 4.696 4.556 0.002 0.000 0.294 226 H C 2.373 177.713 175.328 0.020 0.000 1.064 226 H CA 1.668 57.722 56.048 0.011 0.000 1.330 226 H CB -0.436 29.337 29.762 0.017 0.000 1.395 226 H HN 0.633 nan 8.280 nan 0.000 0.541 227 A N 0.691 123.582 122.820 0.118 0.000 1.969 227 A HA -0.062 4.259 4.320 0.002 0.000 0.218 227 A C 2.768 180.370 177.584 0.029 0.000 1.169 227 A CA 1.140 53.237 52.037 0.099 0.000 0.635 227 A CB -0.623 18.436 19.000 0.098 0.000 0.810 227 A HN 0.204 nan 8.150 nan 0.000 0.445 228 V N 0.102 119.973 119.914 -0.073 0.000 2.358 228 V HA -0.262 3.859 4.120 0.002 0.000 0.246 228 V C 2.362 178.432 176.094 -0.040 0.000 1.047 228 V CA 2.202 64.393 62.300 -0.182 0.000 1.035 228 V CB -0.869 30.777 31.823 -0.294 0.000 0.658 228 V HN 0.629 nan 8.190 nan 0.000 0.452 229 E N 0.069 120.271 120.200 0.003 0.000 2.070 229 E HA -0.274 4.077 4.350 0.002 0.000 0.197 229 E C 2.001 178.636 176.600 0.058 0.000 1.004 229 E CA 1.657 58.081 56.400 0.040 0.000 0.805 229 E CB -0.248 29.503 29.700 0.085 0.000 0.744 229 E HN 0.601 nan 8.360 nan 0.000 0.451 230 D N -0.039 120.417 120.400 0.092 0.000 2.116 230 D HA -0.202 4.439 4.640 0.002 0.000 0.193 230 D C 1.759 178.124 176.300 0.108 0.000 0.998 230 D CA 1.116 55.191 54.000 0.124 0.000 0.836 230 D CB -0.462 40.450 40.800 0.186 0.000 0.951 230 D HN 0.274 nan 8.370 nan 0.000 0.449 231 Y N 1.212 121.440 120.300 -0.121 0.000 2.181 231 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 231 Y C 2.080 177.859 175.900 -0.202 0.000 1.146 231 Y CA 1.157 59.026 58.100 -0.385 0.000 1.164 231 Y CB -0.130 37.946 38.460 -0.639 0.000 0.982 231 Y HN -0.153 nan 8.280 nan 0.000 0.515 232 I N -0.297 120.231 120.570 -0.070 0.000 2.226 232 I HA -0.251 3.920 4.170 0.002 0.000 0.245 232 I C 2.429 178.505 176.117 -0.069 0.000 1.100 232 I CA 1.114 62.356 61.300 -0.097 0.000 1.374 232 I CB -1.527 36.476 38.000 0.004 0.000 1.057 232 I HN 0.211 nan 8.210 nan 0.000 0.413 233 V N 0.411 120.315 119.914 -0.018 0.000 2.358 233 V HA -0.223 3.898 4.120 0.002 0.000 0.246 233 V C 2.573 178.732 176.094 0.108 0.000 1.047 233 V CA 1.843 64.172 62.300 0.048 0.000 1.035 233 V CB -0.642 31.207 31.823 0.043 0.000 0.658 233 V HN 0.367 nan 8.190 nan 0.000 0.452 234 S N -0.281 115.447 115.700 0.046 0.000 2.368 234 S HA -0.245 4.226 4.470 0.002 0.000 0.225 234 S C 2.074 176.693 174.600 0.032 0.000 1.030 234 S CA 1.923 60.168 58.200 0.076 0.000 0.999 234 S CB -0.405 62.877 63.200 0.137 0.000 0.844 234 S HN 0.614 nan 8.310 nan 0.000 0.459 235 R N 0.187 120.620 120.500 -0.112 0.000 2.083 235 R HA -0.180 4.161 4.340 0.002 0.000 0.237 235 R C 2.214 178.657 176.300 0.239 0.000 1.137 235 R CA 1.660 57.767 56.100 0.011 0.000 0.951 235 R CB -0.662 29.507 30.300 -0.218 0.000 0.851 235 R HN 0.497 nan 8.270 nan 0.000 0.434 236 Y N 1.284 121.619 120.300 0.057 0.000 2.128 236 Y HA -0.265 4.286 4.550 0.002 0.000 0.284 236 Y C 2.279 178.262 175.900 0.138 0.000 1.154 236 Y CA 1.938 60.106 58.100 0.114 0.000 1.149 236 Y CB -0.065 38.432 38.460 0.062 0.000 0.976 236 Y HN 0.181 nan 8.280 nan 0.000 0.505 237 Q N -0.545 119.368 119.800 0.188 0.000 2.050 237 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 237 Q C 2.243 178.173 176.000 -0.116 0.000 0.980 237 Q CA 1.640 57.484 55.803 0.069 0.000 0.840 237 Q CB -0.361 28.502 28.738 0.208 0.000 0.898 237 Q HN 0.533 nan 8.270 nan 0.000 0.424 238 M N -0.638 118.877 119.600 -0.142 0.000 2.108 238 M HA -0.170 4.311 4.480 0.002 0.000 0.261 238 M C 2.046 177.949 176.300 -0.661 0.000 1.066 238 M CA 1.458 56.480 55.300 -0.464 0.000 1.107 238 M CB -1.182 31.159 32.600 -0.431 0.000 1.356 238 M HN 0.202 nan 8.290 nan 0.000 0.406 239 Y N -0.272 119.845 120.300 -0.305 0.000 2.163 239 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 239 Y C 2.579 178.355 175.900 -0.208 0.000 1.136 239 Y CA 1.271 59.200 58.100 -0.285 0.000 1.147 239 Y CB -0.643 37.752 38.460 -0.109 0.000 0.987 239 Y HN -0.071 nan 8.280 nan 0.000 0.509 240 V N -0.264 119.643 119.914 -0.012 0.000 2.358 240 V HA -0.295 3.826 4.120 0.002 0.000 0.246 240 V C 1.847 177.945 176.094 0.006 0.000 1.047 240 V CA 2.073 64.392 62.300 0.031 0.000 1.035 240 V CB -0.478 31.213 31.823 -0.221 0.000 0.658 240 V HN 0.448 nan 8.190 nan 0.000 0.452 241 Q N -1.467 118.262 119.800 -0.119 0.000 2.339 241 Q HA 0.035 4.376 4.340 0.002 0.000 0.205 241 Q C 1.953 177.932 176.000 -0.034 0.000 0.925 241 Q CA 0.919 56.671 55.803 -0.086 0.000 0.898 241 Q CB 0.585 29.194 28.738 -0.215 0.000 1.013 241 Q HN 0.536 nan 8.270 nan 0.000 0.504 242 V N -1.281 118.445 119.914 -0.314 0.000 2.939 242 V HA -0.066 4.055 4.120 0.002 0.000 0.228 242 V C 1.462 177.422 176.094 -0.224 0.000 1.162 242 V CA 0.577 62.627 62.300 -0.418 0.000 1.222 242 V CB -0.565 30.676 31.823 -0.970 0.000 1.053 242 V HN 0.264 nan 8.190 nan 0.000 0.504 243 Y N -0.651 119.410 120.300 -0.399 0.000 2.207 243 Y HA -0.156 4.396 4.550 0.002 0.000 0.287 243 Y C 2.009 177.759 175.900 -0.249 0.000 1.156 243 Y CA 1.294 59.044 58.100 -0.582 0.000 1.182 243 Y CB -0.189 37.549 38.460 -1.204 0.000 0.979 243 Y HN 0.230 nan 8.280 nan 0.000 0.521 244 F N -1.263 118.798 119.950 0.185 0.000 2.645 244 F HA 0.081 4.609 4.527 0.002 0.000 0.300 244 F C 0.942 176.837 175.800 0.158 0.000 1.115 244 F CA -0.725 57.400 58.000 0.208 0.000 1.355 244 F CB -1.023 38.077 39.000 0.165 0.000 1.026 244 F HN 0.065 nan 8.300 nan 0.000 0.536 245 H N 3.177 122.399 119.070 0.253 0.000 3.070 245 H HA 0.009 4.566 4.556 0.002 0.000 0.313 245 H C -1.595 173.841 175.328 0.180 0.000 0.997 245 H CA -1.031 55.134 56.048 0.195 0.000 1.438 245 H CB 1.300 31.186 29.762 0.206 0.000 1.455 245 H HN 0.002 nan 8.280 nan 0.000 0.575 246 P HA -0.156 nan 4.420 nan 0.000 0.219 246 P C 1.495 178.974 177.300 0.299 0.000 1.146 246 P CA 0.666 63.859 63.100 0.155 0.000 0.808 246 P CB 0.405 32.086 31.700 -0.033 0.000 0.779 247 V N -0.853 119.321 119.914 0.432 0.000 2.535 247 V HA -0.116 4.005 4.120 0.002 0.000 0.246 247 V C 2.293 178.480 176.094 0.156 0.000 1.045 247 V CA 1.899 64.356 62.300 0.261 0.000 1.058 247 V CB -1.268 30.672 31.823 0.194 0.000 0.689 247 V HN 0.126 nan 8.190 nan 0.000 0.461 248 S N 0.143 115.963 115.700 0.200 0.000 2.368 248 S HA -0.164 4.307 4.470 0.002 0.000 0.225 248 S C 2.081 176.749 174.600 0.114 0.000 1.030 248 S CA 1.312 59.610 58.200 0.163 0.000 0.999 248 S CB -0.297 63.027 63.200 0.206 0.000 0.844 248 S HN 0.526 nan 8.310 nan 0.000 0.459 249 R N 0.805 121.380 120.500 0.124 0.000 2.096 249 R HA -0.045 4.296 4.340 0.002 0.000 0.235 249 R C 2.690 178.832 176.300 -0.264 0.000 1.127 249 R CA 1.136 57.227 56.100 -0.015 0.000 0.968 249 R CB -0.863 29.476 30.300 0.065 0.000 0.861 249 R HN 0.494 nan 8.270 nan 0.000 0.440 250 G N 1.239 109.954 108.800 -0.141 0.000 2.469 250 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 250 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 250 G C 1.406 176.161 174.900 -0.242 0.000 1.150 250 G CA 0.710 45.688 45.100 -0.203 0.000 0.763 250 G HN 0.090 nan 8.290 nan 0.000 0.561 251 M N 0.186 119.680 119.600 -0.177 0.000 2.254 251 M HA 0.069 4.550 4.480 0.002 0.000 0.265 251 M C 2.221 178.482 176.300 -0.066 0.000 1.066 251 M CA 0.792 55.963 55.300 -0.215 0.000 1.123 251 M CB -0.907 31.451 32.600 -0.404 0.000 1.388 251 M HN 0.398 nan 8.290 nan 0.000 0.425 252 E N 0.102 120.265 120.200 -0.063 0.000 2.077 252 E HA -0.137 4.214 4.350 0.002 0.000 0.193 252 E C 1.991 178.484 176.600 -0.180 0.000 0.989 252 E CA 1.097 57.471 56.400 -0.043 0.000 0.800 252 E CB 0.274 29.962 29.700 -0.019 0.000 0.746 252 E HN 0.231 nan 8.360 nan 0.000 0.452 253 V N 1.104 120.813 119.914 -0.341 0.000 2.343 253 V HA -0.276 3.845 4.120 0.002 0.000 0.247 253 V C 2.304 178.079 176.094 -0.532 0.000 1.051 253 V CA 1.591 63.572 62.300 -0.531 0.000 1.036 253 V CB -0.391 31.012 31.823 -0.700 0.000 0.654 253 V HN 0.320 nan 8.190 nan 0.000 0.451 254 I N -0.498 119.871 120.570 -0.335 0.000 2.163 254 I HA -0.274 3.897 4.170 0.002 0.000 0.243 254 I C 2.380 178.383 176.117 -0.190 0.000 1.085 254 I CA 1.596 62.770 61.300 -0.212 0.000 1.347 254 I CB -0.325 37.617 38.000 -0.097 0.000 1.044 254 I HN 0.315 nan 8.210 nan 0.000 0.408 255 L N 0.786 121.885 121.223 -0.207 0.000 2.056 255 L HA -0.235 4.106 4.340 0.002 0.000 0.207 255 L C 1.973 178.723 176.870 -0.200 0.000 1.078 255 L CA 2.101 56.698 54.840 -0.405 0.000 0.749 255 L CB -0.695 41.070 42.059 -0.489 0.000 0.901 255 L HN 0.227 nan 8.230 nan 0.000 0.433 256 D N -1.611 118.725 120.400 -0.106 0.000 2.104 256 D HA -0.248 4.393 4.640 0.002 0.000 0.194 256 D C 2.033 178.425 176.300 0.154 0.000 0.994 256 D CA 1.776 55.789 54.000 0.023 0.000 0.830 256 D CB -0.095 40.706 40.800 0.002 0.000 0.959 256 D HN 0.621 nan 8.370 nan 0.000 0.452 257 H N -1.197 117.849 119.070 -0.040 0.000 2.428 257 H HA -0.027 4.530 4.556 0.002 0.000 0.296 257 H C 1.963 177.324 175.328 0.055 0.000 1.062 257 H CA 0.461 56.538 56.048 0.049 0.000 1.350 257 H CB 0.226 29.990 29.762 0.004 0.000 1.403 257 H HN 0.168 nan 8.280 nan 0.000 0.533 258 L N 1.050 122.302 121.223 0.048 0.000 2.027 258 L HA -0.133 4.208 4.340 0.002 0.000 0.206 258 L C 2.027 178.938 176.870 0.068 0.000 1.074 258 L CA 1.357 56.171 54.840 -0.044 0.000 0.745 258 L CB -0.600 41.304 42.059 -0.259 0.000 0.898 258 L HN 0.189 nan 8.230 nan 0.000 0.433 259 L N -0.990 120.307 121.223 0.123 0.000 2.083 259 L HA -0.246 4.095 4.340 0.002 0.000 0.209 259 L C 2.712 179.661 176.870 0.131 0.000 1.083 259 L CA 1.586 56.573 54.840 0.245 0.000 0.752 259 L CB -0.868 41.288 42.059 0.162 0.000 0.899 259 L HN 0.507 nan 8.230 nan 0.000 0.433 260 H N 0.082 119.142 119.070 -0.017 0.000 2.357 260 H HA -0.180 4.377 4.556 0.002 0.000 0.301 260 H C 2.432 177.757 175.328 -0.004 0.000 1.082 260 H CA 1.494 57.520 56.048 -0.038 0.000 1.342 260 H CB 0.379 30.127 29.762 -0.023 0.000 1.389 260 H HN 0.083 nan 8.280 nan 0.000 0.511 261 R N 1.113 121.589 120.500 -0.040 0.000 2.073 261 R HA -0.065 4.276 4.340 0.002 0.000 0.234 261 R C 2.490 178.557 176.300 -0.388 0.000 1.134 261 R CA 1.749 57.704 56.100 -0.241 0.000 0.952 261 R CB -0.982 29.099 30.300 -0.364 0.000 0.850 261 R HN 0.353 nan 8.270 nan 0.000 0.433 262 A N 0.782 123.379 122.820 -0.371 0.000 1.883 262 A HA -0.224 4.097 4.320 0.002 0.000 0.217 262 A C 2.161 179.362 177.584 -0.639 0.000 1.186 262 A CA 1.913 53.602 52.037 -0.579 0.000 0.624 262 A CB -0.662 17.998 19.000 -0.566 0.000 0.822 262 A HN 0.441 nan 8.150 nan 0.000 0.444 263 K N -0.254 119.937 120.400 -0.349 0.000 2.009 263 K HA -0.222 4.099 4.320 0.002 0.000 0.210 263 K C 1.956 178.400 176.600 -0.260 0.000 1.049 263 K CA 1.878 58.006 56.287 -0.264 0.000 0.929 263 K CB -0.239 32.346 32.500 0.141 0.000 0.714 263 K HN 0.627 nan 8.250 nan 0.000 0.440 264 E N 0.482 120.496 120.200 -0.309 0.000 2.118 264 E HA -0.195 4.156 4.350 0.002 0.000 0.195 264 E C 2.116 178.564 176.600 -0.253 0.000 0.992 264 E CA 1.209 57.447 56.400 -0.271 0.000 0.804 264 E CB -0.049 29.452 29.700 -0.331 0.000 0.741 264 E HN 0.320 nan 8.360 nan 0.000 0.458 265 L N -0.179 120.818 121.223 -0.376 0.000 2.027 265 L HA -0.154 4.187 4.340 0.002 0.000 0.206 265 L C 2.365 179.144 176.870 -0.151 0.000 1.074 265 L CA 0.908 55.485 54.840 -0.438 0.000 0.745 265 L CB -0.345 41.199 42.059 -0.857 0.000 0.898 265 L HN 0.137 nan 8.230 nan 0.000 0.433 266 F N 1.052 120.789 119.950 -0.355 0.000 2.126 266 F HA -0.239 4.289 4.527 0.002 0.000 0.299 266 F C 2.445 178.186 175.800 -0.099 0.000 1.096 266 F CA 1.531 59.383 58.000 -0.245 0.000 1.255 266 F CB 0.063 38.716 39.000 -0.577 0.000 0.997 266 F HN 0.063 nan 8.300 nan 0.000 0.479 267 E N -0.042 120.193 120.200 0.059 0.000 2.481 267 E HA -0.069 4.282 4.350 0.002 0.000 0.195 267 E C -0.031 176.555 176.600 -0.024 0.000 1.047 267 E CA 0.152 56.581 56.400 0.049 0.000 0.867 267 E CB -0.806 28.948 29.700 0.089 0.000 0.858 267 E HN 0.266 nan 8.360 nan 0.000 0.513 268 N N 1.611 120.282 118.700 -0.048 0.000 2.414 268 N HA 0.086 4.827 4.740 0.002 0.000 0.256 268 N C -2.031 173.467 175.510 -0.020 0.000 1.029 268 N CA -2.118 50.916 53.050 -0.027 0.000 0.948 268 N CB 1.479 39.951 38.487 -0.024 0.000 1.102 268 N HN -0.271 nan 8.380 nan 0.000 0.496 269 P HA -0.041 nan 4.420 nan 0.000 0.222 269 P C 0.554 177.840 177.300 -0.022 0.000 1.147 269 P CA 0.864 63.938 63.100 -0.043 0.000 0.790 269 P CB 0.532 32.211 31.700 -0.035 0.000 0.780 270 E N -0.888 119.318 120.200 0.009 0.000 2.051 270 E HA -0.086 4.265 4.350 0.002 0.000 0.192 270 E C 0.434 177.068 176.600 0.057 0.000 0.991 270 E CA 0.641 57.057 56.400 0.026 0.000 0.799 270 E CB -0.829 28.893 29.700 0.037 0.000 0.748 270 E HN 0.208 nan 8.360 nan 0.000 0.449 271 F N 2.024 121.929 119.950 -0.074 0.000 2.462 271 F HA 0.072 4.600 4.527 0.002 0.000 0.360 271 F C 0.433 176.192 175.800 -0.069 0.000 1.134 271 F CA -0.485 57.474 58.000 -0.068 0.000 1.148 271 F CB 0.516 39.460 39.000 -0.094 0.000 1.147 271 F HN -0.051 nan 8.300 nan 0.000 0.550 272 D N 3.834 123.982 120.400 -0.420 0.000 2.379 272 D HA -0.041 4.600 4.640 0.002 0.000 0.208 272 D C 0.210 176.273 176.300 -0.395 0.000 1.065 272 D CA -0.089 53.721 54.000 -0.316 0.000 0.848 272 D CB -0.905 39.779 40.800 -0.194 0.000 0.949 272 D HN 0.443 nan 8.370 nan 0.000 0.509 273 Y N 1.866 121.641 120.300 -0.875 0.000 2.597 273 Y HA 0.157 4.708 4.550 0.002 0.000 0.336 273 Y C 0.046 175.756 175.900 -0.316 0.000 1.216 273 Y CA -0.243 57.475 58.100 -0.637 0.000 1.463 273 Y CB 0.582 38.551 38.460 -0.818 0.000 1.303 273 Y HN -0.222 nan 8.280 nan 0.000 0.576 274 D N 4.942 125.009 120.400 -0.555 0.000 2.317 274 D HA 0.110 4.751 4.640 0.002 0.000 0.252 274 D C 0.397 176.717 176.300 0.032 0.000 1.174 274 D CA 0.125 53.998 54.000 -0.213 0.000 0.866 274 D CB 0.696 41.355 40.800 -0.236 0.000 1.127 274 D HN 0.710 nan 8.370 nan 0.000 0.467 275 L N 3.006 124.383 121.223 0.256 0.000 2.478 275 L HA 0.001 4.342 4.340 0.002 0.000 0.223 275 L C 1.220 178.340 176.870 0.416 0.000 1.140 275 L CA 0.266 55.333 54.840 0.379 0.000 0.842 275 L CB -0.406 41.852 42.059 0.331 0.000 0.953 275 L HN 0.649 nan 8.230 nan 0.000 0.452 276 Q N -1.034 118.893 119.800 0.211 0.000 2.481 276 Q HA -0.241 4.100 4.340 0.002 0.000 0.272 276 Q C 0.316 176.213 176.000 -0.172 0.000 1.157 276 Q CA 0.460 56.309 55.803 0.078 0.000 0.935 276 Q CB -1.169 27.639 28.738 0.118 0.000 1.338 276 Q HN 0.556 nan 8.270 nan 0.000 0.494 277 A N 0.086 122.797 122.820 -0.182 0.000 3.219 277 A HA 0.410 4.731 4.320 0.002 0.000 0.314 277 A C 1.159 178.558 177.584 -0.308 0.000 1.081 277 A CA 0.261 51.828 52.037 -0.783 0.000 0.995 277 A CB 0.162 19.087 19.000 -0.125 0.000 1.067 277 A HN 0.453 nan 8.150 nan 0.000 0.533 278 S N 0.257 115.877 115.700 -0.133 0.000 2.383 278 S HA -0.182 4.289 4.470 0.002 0.000 0.229 278 S C 1.593 176.231 174.600 0.063 0.000 1.030 278 S CA 1.485 59.704 58.200 0.031 0.000 1.002 278 S CB -0.656 62.583 63.200 0.066 0.000 0.829 278 S HN 0.555 nan 8.310 nan 0.000 0.467 279 L N 0.210 121.533 121.223 0.166 0.000 2.465 279 L HA 0.175 4.516 4.340 0.002 0.000 0.224 279 L C 2.211 179.139 176.870 0.096 0.000 1.145 279 L CA 0.621 55.549 54.840 0.146 0.000 0.834 279 L CB -0.417 41.718 42.059 0.128 0.000 0.944 279 L HN 0.339 nan 8.230 nan 0.000 0.451 280 L N -1.498 119.714 121.223 -0.019 0.000 2.477 280 L HA -0.018 4.323 4.340 0.002 0.000 0.220 280 L C 2.288 178.719 176.870 -0.732 0.000 1.106 280 L CA -0.123 54.486 54.840 -0.385 0.000 0.851 280 L CB 0.262 41.987 42.059 -0.558 0.000 0.994 280 L HN 0.006 nan 8.230 nan 0.000 0.462 281 V N 1.196 120.846 119.914 -0.439 0.000 2.324 281 V HA -0.190 3.931 4.120 0.002 0.000 0.250 281 V C -0.385 175.554 176.094 -0.257 0.000 1.060 281 V CA 2.043 64.112 62.300 -0.385 0.000 1.042 281 V CB -1.426 30.340 31.823 -0.094 0.000 0.650 281 V HN 0.370 nan 8.190 nan 0.000 0.450 282 P HA -0.078 nan 4.420 nan 0.000 0.223 282 P C 1.342 178.440 177.300 -0.337 0.000 1.151 282 P CA 1.369 64.343 63.100 -0.209 0.000 0.787 282 P CB -0.089 31.460 31.700 -0.252 0.000 0.788 283 F N -2.305 117.456 119.950 -0.315 0.000 2.387 283 F HA 0.130 4.658 4.527 0.002 0.000 0.294 283 F C 2.131 177.818 175.800 -0.189 0.000 1.093 283 F CA 0.584 58.314 58.000 -0.450 0.000 1.420 283 F CB -1.066 37.290 39.000 -1.073 0.000 1.086 283 F HN -0.186 nan 8.300 nan 0.000 0.531 284 F N 0.825 120.762 119.950 -0.021 0.000 2.161 284 F HA -0.235 4.293 4.527 0.002 0.000 0.300 284 F C 2.001 177.864 175.800 0.105 0.000 1.089 284 F CA 1.062 59.080 58.000 0.031 0.000 1.282 284 F CB -0.444 38.293 39.000 -0.439 0.000 1.010 284 F HN -0.104 nan 8.300 nan 0.000 0.485 285 K N -0.170 120.365 120.400 0.224 0.000 2.400 285 K HA 0.148 4.469 4.320 0.002 0.000 0.194 285 K C 1.234 177.935 176.600 0.168 0.000 1.033 285 K CA 0.570 56.983 56.287 0.210 0.000 1.021 285 K CB 0.097 32.696 32.500 0.164 0.000 0.808 285 K HN 0.286 nan 8.250 nan 0.000 0.505 286 G N 2.798 111.706 108.800 0.180 0.000 2.221 286 G HA2 -0.240 3.721 3.960 0.002 0.000 0.265 286 G HA3 -0.240 3.721 3.960 0.002 0.000 0.265 286 G C -0.662 174.310 174.900 0.120 0.000 1.041 286 G CA 0.522 45.739 45.100 0.195 0.000 0.807 286 G HN 0.384 nan 8.290 nan 0.000 0.502 287 D N -0.575 119.863 120.400 0.064 0.000 2.411 287 D HA 0.515 5.156 4.640 0.002 0.000 0.239 287 D C -0.130 176.113 176.300 -0.097 0.000 1.307 287 D CA -0.607 53.365 54.000 -0.046 0.000 0.930 287 D CB -0.095 40.693 40.800 -0.020 0.000 1.395 287 D HN 0.491 nan 8.370 nan 0.000 0.536 288 F N 0.154 119.937 119.950 -0.277 0.000 2.603 288 F HA 0.817 5.346 4.527 0.002 0.000 0.317 288 F C -0.136 175.544 175.800 -0.199 0.000 1.066 288 F CA -0.901 56.865 58.000 -0.391 0.000 0.941 288 F CB 1.108 39.542 39.000 -0.943 0.000 1.291 288 F HN -0.001 nan 8.300 nan 0.000 0.472 289 T N 0.184 114.749 114.554 0.018 0.000 2.944 289 T HA 0.345 4.696 4.350 0.002 0.000 0.284 289 T C 0.707 175.558 174.700 0.251 0.000 1.010 289 T CA -0.582 61.525 62.100 0.013 0.000 1.025 289 T CB 1.631 70.508 68.868 0.015 0.000 1.079 289 T HN 0.926 nan 8.240 nan 0.000 0.516 290 L N 0.693 122.005 121.223 0.148 0.000 2.013 290 L HA -0.098 4.243 4.340 0.002 0.000 0.212 290 L C 2.860 179.873 176.870 0.239 0.000 1.073 290 L CA 1.908 56.873 54.840 0.208 0.000 0.753 290 L CB -1.010 41.102 42.059 0.088 0.000 0.890 290 L HN 0.900 nan 8.230 nan 0.000 0.432 291 Q N -0.547 119.343 119.800 0.150 0.000 2.061 291 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 291 Q C 2.116 178.209 176.000 0.155 0.000 0.984 291 Q CA 2.379 58.255 55.803 0.123 0.000 0.846 291 Q CB -0.078 28.704 28.738 0.073 0.000 0.902 291 Q HN 0.679 nan 8.270 nan 0.000 0.421 292 E N -0.803 119.513 120.200 0.193 0.000 2.110 292 E HA -0.216 4.135 4.350 0.002 0.000 0.193 292 E C 1.694 178.486 176.600 0.320 0.000 0.988 292 E CA 1.207 57.739 56.400 0.220 0.000 0.804 292 E CB -0.214 29.601 29.700 0.191 0.000 0.745 292 E HN 0.405 nan 8.360 nan 0.000 0.458 293 Y N 1.007 121.488 120.300 0.301 0.000 2.242 293 Y HA -0.122 4.429 4.550 0.002 0.000 0.291 293 Y C 1.774 177.692 175.900 0.029 0.000 1.137 293 Y CA 1.132 59.380 58.100 0.246 0.000 1.181 293 Y CB 0.069 38.718 38.460 0.315 0.000 0.989 293 Y HN -0.051 nan 8.280 nan 0.000 0.527 294 L N 0.052 121.379 121.223 0.174 0.000 2.456 294 L HA -0.155 4.186 4.340 0.002 0.000 0.224 294 L C 1.985 178.811 176.870 -0.075 0.000 1.148 294 L CA 1.108 55.973 54.840 0.043 0.000 0.825 294 L CB -0.338 41.783 42.059 0.103 0.000 0.937 294 L HN 0.123 nan 8.230 nan 0.000 0.450 295 K N -0.034 120.322 120.400 -0.072 0.000 2.366 295 K HA 0.085 4.406 4.320 0.002 0.000 0.198 295 K C 0.417 176.892 176.600 -0.208 0.000 1.044 295 K CA 0.258 56.483 56.287 -0.103 0.000 0.973 295 K CB 0.147 32.622 32.500 -0.042 0.000 0.767 295 K HN 0.213 nan 8.250 nan 0.000 0.475 296 L N 2.403 123.424 121.223 -0.336 0.000 2.331 296 L HA 0.120 4.461 4.340 0.002 0.000 0.278 296 L C -0.287 176.302 176.870 -0.468 0.000 1.106 296 L CA -0.383 54.171 54.840 -0.476 0.000 0.824 296 L CB 0.511 42.114 42.059 -0.760 0.000 1.142 296 L HN 0.215 nan 8.230 nan 0.000 0.443 297 D N -0.496 119.658 120.400 -0.409 0.000 2.752 297 D HA 0.196 4.837 4.640 0.002 0.000 0.313 297 D C 0.005 176.096 176.300 -0.349 0.000 1.225 297 D CA -0.635 53.144 54.000 -0.370 0.000 0.976 297 D CB 0.633 41.260 40.800 -0.288 0.000 1.443 297 D HN 0.183 nan 8.370 nan 0.000 0.515 298 D N -0.278 119.928 120.400 -0.323 0.000 2.123 298 D HA -0.026 4.615 4.640 0.002 0.000 0.196 298 D C 2.130 178.313 176.300 -0.195 0.000 0.992 298 D CA 2.019 55.862 54.000 -0.261 0.000 0.833 298 D CB -0.706 39.912 40.800 -0.304 0.000 0.954 298 D HN 0.613 nan 8.370 nan 0.000 0.455 299 G N 0.766 109.434 108.800 -0.221 0.000 2.442 299 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 299 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 299 G C 1.880 176.574 174.900 -0.343 0.000 1.141 299 G CA 0.883 45.850 45.100 -0.222 0.000 0.763 299 G HN 0.245 nan 8.290 nan 0.000 0.554 300 V N 0.953 120.612 119.914 -0.426 0.000 2.287 300 V HA -0.184 3.937 4.120 0.002 0.000 0.248 300 V C 2.922 178.454 176.094 -0.936 0.000 1.053 300 V CA 1.673 63.569 62.300 -0.673 0.000 1.027 300 V CB -0.460 31.009 31.823 -0.590 0.000 0.646 300 V HN 0.356 nan 8.190 nan 0.000 0.447 301 L N 0.611 121.409 121.223 -0.709 0.000 2.027 301 L HA -0.137 4.204 4.340 0.002 0.000 0.206 301 L C 2.768 178.855 176.870 -1.306 0.000 1.074 301 L CA 1.928 56.196 54.840 -0.953 0.000 0.745 301 L CB -0.820 40.880 42.059 -0.598 0.000 0.898 301 L HN 0.585 nan 8.230 nan 0.000 0.433 302 S N -1.354 113.951 115.700 -0.658 0.000 2.399 302 S HA -0.166 4.305 4.470 0.002 0.000 0.231 302 S C 1.896 176.338 174.600 -0.262 0.000 1.022 302 S CA 1.581 59.591 58.200 -0.315 0.000 0.983 302 S CB -0.707 62.505 63.200 0.020 0.000 0.803 302 S HN 0.359 nan 8.310 nan 0.000 0.480 303 T N 1.142 115.494 114.554 -0.338 0.000 2.746 303 T HA -0.038 4.313 4.350 0.002 0.000 0.267 303 T C 1.434 176.049 174.700 -0.142 0.000 1.039 303 T CA 1.575 63.546 62.100 -0.214 0.000 1.142 303 T CB -0.605 68.114 68.868 -0.248 0.000 0.866 303 T HN 0.626 nan 8.240 nan 0.000 0.444 304 Y N 0.125 120.120 120.300 -0.507 0.000 2.163 304 Y HA -0.045 4.506 4.550 0.002 0.000 0.288 304 Y C 2.302 177.610 175.900 -0.986 0.000 1.136 304 Y CA 0.490 58.142 58.100 -0.745 0.000 1.147 304 Y CB -0.511 37.425 38.460 -0.874 0.000 0.987 304 Y HN 0.193 nan 8.280 nan 0.000 0.509 305 F N -0.021 119.548 119.950 -0.636 0.000 2.154 305 F HA -0.290 4.238 4.527 0.002 0.000 0.301 305 F C 2.421 178.197 175.800 -0.039 0.000 1.087 305 F CA 1.004 58.817 58.000 -0.312 0.000 1.274 305 F CB -0.802 38.153 39.000 -0.076 0.000 1.009 305 F HN 0.022 nan 8.300 nan 0.000 0.485 306 T N -0.238 114.402 114.554 0.143 0.000 2.684 306 T HA -0.255 4.097 4.350 0.002 0.000 0.267 306 T C 1.755 176.554 174.700 0.166 0.000 1.036 306 T CA 1.624 63.812 62.100 0.146 0.000 1.148 306 T CB -0.447 68.476 68.868 0.092 0.000 0.863 306 T HN 0.347 nan 8.240 nan 0.000 0.436 307 Q N -0.327 119.558 119.800 0.141 0.000 2.096 307 Q HA -0.122 4.220 4.340 0.002 0.000 0.204 307 Q C 2.153 178.393 176.000 0.399 0.000 0.982 307 Q CA 1.415 57.357 55.803 0.232 0.000 0.850 307 Q CB -0.205 28.668 28.738 0.225 0.000 0.901 307 Q HN 0.581 nan 8.270 nan 0.000 0.422 308 W N 0.333 121.779 121.300 0.243 0.000 2.525 308 W HA 0.014 4.674 4.660 0.001 0.000 0.259 308 W C 1.715 178.316 176.519 0.137 0.000 1.253 308 W CA 0.381 57.850 57.345 0.207 0.000 1.262 308 W CB -0.572 29.030 29.460 0.235 0.000 1.122 308 W HN 0.245 nan 8.180 nan 0.000 0.607 309 M N -0.246 119.561 119.600 0.345 0.000 2.435 309 M HA -0.181 4.300 4.480 0.002 0.000 0.262 309 M C 0.156 176.552 176.300 0.160 0.000 1.065 309 M CA 1.570 57.000 55.300 0.216 0.000 1.076 309 M CB -0.377 32.332 32.600 0.180 0.000 1.403 309 M HN -0.173 nan 8.290 nan 0.000 0.454 310 D N -1.163 119.345 120.400 0.180 0.000 2.431 310 D HA 0.118 4.759 4.640 0.002 0.000 0.213 310 D C -0.332 176.006 176.300 0.063 0.000 1.130 310 D CA 0.059 54.135 54.000 0.125 0.000 0.834 310 D CB 0.728 41.619 40.800 0.152 0.000 0.985 310 D HN -0.020 nan 8.370 nan 0.000 0.504 311 V N 2.970 122.914 119.914 0.050 0.000 2.461 311 V HA 0.189 4.310 4.120 0.002 0.000 0.275 311 V C -1.771 174.189 176.094 -0.223 0.000 1.047 311 V CA -1.390 60.808 62.300 -0.169 0.000 0.955 311 V CB 1.263 33.097 31.823 0.020 0.000 0.988 311 V HN 0.054 nan 8.190 nan 0.000 0.471 312 P HA 0.116 nan 4.420 nan 0.000 0.235 312 P C -0.749 176.529 177.300 -0.036 0.000 1.720 312 P CA 0.392 63.378 63.100 -0.190 0.000 1.003 312 P CB -0.100 31.457 31.700 -0.239 0.000 1.968 313 D N -0.083 120.268 120.400 -0.081 0.000 2.736 313 D HA 0.130 4.771 4.640 0.002 0.000 0.243 313 D C 1.233 177.458 176.300 -0.124 0.000 1.304 313 D CA -0.494 53.425 54.000 -0.135 0.000 0.934 313 D CB 1.337 41.933 40.800 -0.339 0.000 1.382 313 D HN -0.116 nan 8.370 nan 0.000 0.571 314 S N 3.064 118.711 115.700 -0.089 0.000 2.423 314 S HA -0.132 4.339 4.470 0.002 0.000 0.231 314 S C 1.863 176.443 174.600 -0.032 0.000 1.014 314 S CA 0.495 58.666 58.200 -0.050 0.000 0.965 314 S CB -0.336 62.840 63.200 -0.040 0.000 0.785 314 S HN 0.634 nan 8.310 nan 0.000 0.495 315 I N 0.567 121.082 120.570 -0.092 0.000 2.286 315 I HA -0.064 4.107 4.170 0.002 0.000 0.245 315 I C 2.463 178.477 176.117 -0.172 0.000 1.104 315 I CA 0.831 62.063 61.300 -0.112 0.000 1.397 315 I CB -0.317 37.481 38.000 -0.336 0.000 1.072 315 I HN 0.276 nan 8.210 nan 0.000 0.417 316 L N 0.970 122.055 121.223 -0.231 0.000 2.005 316 L HA -0.029 4.312 4.340 0.002 0.000 0.207 316 L C 2.424 179.277 176.870 -0.028 0.000 1.072 316 L CA 2.145 56.870 54.840 -0.193 0.000 0.744 316 L CB -1.130 40.741 42.059 -0.314 0.000 0.895 316 L HN 0.184 nan 8.230 nan 0.000 0.433 317 G N -1.074 107.722 108.800 -0.008 0.000 2.476 317 G HA2 -0.410 3.551 3.960 0.002 0.000 0.218 317 G HA3 -0.410 3.551 3.960 0.002 0.000 0.218 317 G C 1.298 176.247 174.900 0.082 0.000 1.164 317 G CA 1.147 46.286 45.100 0.065 0.000 0.768 317 G HN 0.524 nan 8.290 nan 0.000 0.560 318 D N 0.006 120.450 120.400 0.074 0.000 2.097 318 D HA -0.034 4.607 4.640 0.002 0.000 0.197 318 D C 2.573 178.945 176.300 0.120 0.000 0.984 318 D CA 0.567 54.639 54.000 0.119 0.000 0.826 318 D CB -0.282 40.628 40.800 0.185 0.000 0.973 318 D HN 0.291 nan 8.370 nan 0.000 0.460 319 L N 0.144 121.409 121.223 0.071 0.000 2.079 319 L HA -0.168 4.173 4.340 0.002 0.000 0.210 319 L C 2.598 179.471 176.870 0.006 0.000 1.081 319 L CA 1.206 56.049 54.840 0.005 0.000 0.752 319 L CB -0.562 41.441 42.059 -0.093 0.000 0.896 319 L HN 0.133 nan 8.230 nan 0.000 0.433 320 A N -0.237 122.612 122.820 0.047 0.000 1.877 320 A HA -0.248 4.073 4.320 0.002 0.000 0.216 320 A C 2.409 180.077 177.584 0.140 0.000 1.186 320 A CA 1.824 53.913 52.037 0.088 0.000 0.620 320 A CB -0.446 18.709 19.000 0.257 0.000 0.822 320 A HN 0.282 nan 8.150 nan 0.000 0.443 321 K N -0.453 120.023 120.400 0.128 0.000 2.032 321 K HA -0.180 4.141 4.320 0.002 0.000 0.209 321 K C 2.315 178.966 176.600 0.085 0.000 1.048 321 K CA 1.651 58.005 56.287 0.112 0.000 0.927 321 K CB -0.208 32.351 32.500 0.098 0.000 0.712 321 K HN 0.429 nan 8.250 nan 0.000 0.441 322 R N -0.707 119.837 120.500 0.074 0.000 2.105 322 R HA -0.158 4.183 4.340 0.002 0.000 0.239 322 R C 2.245 178.528 176.300 -0.029 0.000 1.135 322 R CA 1.644 57.760 56.100 0.027 0.000 0.967 322 R CB -0.311 30.015 30.300 0.043 0.000 0.861 322 R HN 0.226 nan 8.270 nan 0.000 0.442 323 F N 0.783 120.654 119.950 -0.132 0.000 2.163 323 F HA -0.051 4.477 4.527 0.002 0.000 0.297 323 F C 1.795 177.577 175.800 -0.029 0.000 1.094 323 F CA 1.246 59.139 58.000 -0.178 0.000 1.290 323 F CB 0.028 38.883 39.000 -0.241 0.000 1.017 323 F HN -0.122 nan 8.300 nan 0.000 0.483 324 L N -0.744 120.569 121.223 0.151 0.000 2.179 324 L HA -0.151 4.190 4.340 0.002 0.000 0.208 324 L C 1.845 178.757 176.870 0.070 0.000 1.096 324 L CA 0.546 55.476 54.840 0.151 0.000 0.779 324 L CB -0.439 41.746 42.059 0.210 0.000 0.922 324 L HN 0.122 nan 8.230 nan 0.000 0.443 325 M N -0.783 118.834 119.600 0.029 0.000 2.495 325 M HA 0.091 4.572 4.480 0.002 0.000 0.237 325 M C 0.482 176.767 176.300 -0.026 0.000 1.131 325 M CA 0.132 55.442 55.300 0.017 0.000 1.032 325 M CB -0.732 31.884 32.600 0.026 0.000 1.513 325 M HN 0.151 nan 8.290 nan 0.000 0.488 326 R N 2.206 122.632 120.500 -0.122 0.000 3.076 326 R HA -0.126 4.215 4.340 0.002 0.000 0.261 326 R C -1.192 175.014 176.300 -0.156 0.000 0.930 326 R CA 0.337 56.303 56.100 -0.223 0.000 0.649 326 R CB -0.887 29.384 30.300 -0.048 0.000 1.350 326 R HN 0.127 nan 8.270 nan 0.000 0.453 327 K N 2.200 122.505 120.400 -0.159 0.000 2.533 327 K HA 0.309 4.630 4.320 0.002 0.000 0.207 327 K C -2.401 174.132 176.600 -0.112 0.000 1.052 327 K CA -1.657 54.576 56.287 -0.090 0.000 1.030 327 K CB 1.536 34.022 32.500 -0.024 0.000 1.522 327 K HN 0.266 nan 8.250 nan 0.000 0.543 328 P HA 0.109 nan 4.420 nan 0.000 0.271 328 P C 0.376 177.616 177.300 -0.100 0.000 1.218 328 P CA -0.372 62.643 63.100 -0.143 0.000 0.780 328 P CB 0.902 32.523 31.700 -0.132 0.000 0.901 329 L N 2.012 123.178 121.223 -0.096 0.000 2.514 329 L HA 0.067 4.408 4.340 0.002 0.000 0.280 329 L C 1.457 178.243 176.870 -0.139 0.000 1.223 329 L CA 0.387 55.162 54.840 -0.109 0.000 0.864 329 L CB -0.131 41.887 42.059 -0.068 0.000 1.118 329 L HN 0.334 nan 8.230 nan 0.000 0.494 330 K N 1.415 121.565 120.400 -0.416 0.000 2.107 330 K HA 0.399 4.720 4.320 0.002 0.000 0.251 330 K C -0.094 175.865 176.600 -1.067 0.000 1.012 330 K CA -0.189 55.740 56.287 -0.598 0.000 0.920 330 K CB 1.740 33.903 32.500 -0.563 0.000 1.033 330 K HN 0.786 nan 8.250 nan 0.000 0.478 331 S N -0.856 114.345 115.700 -0.832 0.000 2.595 331 S HA 0.796 5.267 4.470 0.002 0.000 0.281 331 S C -1.307 173.187 174.600 -0.177 0.000 1.117 331 S CA -0.954 56.750 58.200 -0.827 0.000 0.873 331 S CB 2.048 64.402 63.200 -1.410 0.000 1.108 331 S HN 0.594 nan 8.310 nan 0.000 0.477 332 A N 1.536 124.429 122.820 0.122 0.000 2.414 332 A HA 0.817 5.138 4.320 0.002 0.000 0.306 332 A C 0.117 177.824 177.584 0.204 0.000 1.054 332 A CA -0.653 51.525 52.037 0.233 0.000 0.724 332 A CB 1.188 20.421 19.000 0.389 0.000 1.267 332 A HN 1.414 nan 8.150 nan 0.000 0.418 333 T N 0.059 114.690 114.554 0.128 0.000 2.869 333 T HA 0.654 5.005 4.350 0.002 0.000 0.295 333 T C -0.229 174.600 174.700 0.214 0.000 0.987 333 T CA -0.164 61.988 62.100 0.086 0.000 1.109 333 T CB 0.034 68.899 68.868 -0.005 0.000 0.932 333 T HN 1.163 nan 8.240 nan 0.000 0.518 334 F N -0.700 119.274 119.950 0.039 0.000 2.664 334 F HA 0.793 5.321 4.527 0.002 0.000 0.329 334 F C 0.583 176.392 175.800 0.015 0.000 1.090 334 F CA -1.210 56.806 58.000 0.027 0.000 0.978 334 F CB 1.026 40.041 39.000 0.025 0.000 1.378 334 F HN 0.474 nan 8.300 nan 0.000 0.495 335 T N -0.420 114.185 114.554 0.084 0.000 3.395 335 T HA 0.104 4.455 4.350 0.002 0.000 0.230 335 T C 0.116 174.816 174.700 -0.000 0.000 0.958 335 T CA 0.360 62.441 62.100 -0.032 0.000 1.377 335 T CB -0.263 68.618 68.868 0.022 0.000 1.124 335 T HN 0.719 nan 8.240 nan 0.000 0.425 336 N N 2.098 120.875 118.700 0.128 0.000 2.421 336 N HA 0.169 4.910 4.740 0.002 0.000 0.285 336 N C 0.335 176.007 175.510 0.270 0.000 1.027 336 N CA -0.192 52.941 53.050 0.138 0.000 0.918 336 N CB 2.269 40.802 38.487 0.076 0.000 1.152 336 N HN 0.310 nan 8.380 nan 0.000 0.485 337 E N 2.012 122.385 120.200 0.287 0.000 2.171 337 E HA -0.196 4.155 4.350 0.002 0.000 0.197 337 E C 0.874 177.537 176.600 0.105 0.000 0.997 337 E CA 1.401 57.983 56.400 0.305 0.000 0.810 337 E CB 0.260 30.099 29.700 0.231 0.000 0.738 337 E HN 0.606 nan 8.360 nan 0.000 0.467 338 K N 0.094 120.540 120.400 0.076 0.000 2.062 338 K HA -0.092 4.229 4.320 0.002 0.000 0.205 338 K C 2.058 178.661 176.600 0.006 0.000 1.051 338 K CA 0.954 57.258 56.287 0.029 0.000 0.941 338 K CB -0.017 32.499 32.500 0.027 0.000 0.719 338 K HN 0.166 nan 8.250 nan 0.000 0.440 339 E N 0.612 120.825 120.200 0.022 0.000 2.152 339 E HA -0.049 4.302 4.350 0.002 0.000 0.192 339 E C 1.651 178.233 176.600 -0.030 0.000 0.983 339 E CA 0.774 57.176 56.400 0.003 0.000 0.818 339 E CB 0.187 29.901 29.700 0.023 0.000 0.758 339 E HN 0.132 nan 8.360 nan 0.000 0.467 340 S N 0.459 116.131 115.700 -0.047 0.000 2.558 340 S HA 0.101 4.572 4.470 0.002 0.000 0.217 340 S C 1.849 176.286 174.600 -0.272 0.000 0.975 340 S CA 0.381 58.471 58.200 -0.182 0.000 0.912 340 S CB 0.369 63.378 63.200 -0.318 0.000 0.776 340 S HN 0.281 nan 8.310 nan 0.000 0.526 341 A N 1.972 124.686 122.820 -0.178 0.000 1.908 341 A HA 0.035 4.356 4.320 0.002 0.000 0.218 341 A C 2.322 179.805 177.584 -0.168 0.000 1.181 341 A CA 1.713 53.648 52.037 -0.171 0.000 0.627 341 A CB -0.972 17.975 19.000 -0.089 0.000 0.818 341 A HN 0.526 nan 8.150 nan 0.000 0.445 342 A N -1.392 121.349 122.820 -0.130 0.000 1.929 342 A HA 0.004 4.325 4.320 0.002 0.000 0.216 342 A C 2.284 179.790 177.584 -0.130 0.000 1.176 342 A CA 2.069 54.041 52.037 -0.108 0.000 0.628 342 A CB -1.076 17.874 19.000 -0.083 0.000 0.816 342 A HN 0.419 nan 8.150 nan 0.000 0.444 343 T N 0.416 114.869 114.554 -0.167 0.000 2.708 343 T HA -0.082 4.269 4.350 0.002 0.000 0.266 343 T C 1.805 176.310 174.700 -0.325 0.000 1.037 343 T CA 1.511 63.489 62.100 -0.203 0.000 1.146 343 T CB -0.385 68.389 68.868 -0.156 0.000 0.865 343 T HN 0.402 nan 8.240 nan 0.000 0.435 344 I N 1.334 121.642 120.570 -0.438 0.000 2.179 344 I HA -0.206 3.965 4.170 0.002 0.000 0.242 344 I C 2.919 178.784 176.117 -0.420 0.000 1.088 344 I CA 1.125 62.030 61.300 -0.659 0.000 1.357 344 I CB -0.485 37.048 38.000 -0.777 0.000 1.051 344 I HN 0.196 nan 8.210 nan 0.000 0.409 345 A N 0.079 122.754 122.820 -0.243 0.000 1.908 345 A HA -0.313 4.008 4.320 0.002 0.000 0.218 345 A C 2.301 179.835 177.584 -0.084 0.000 1.181 345 A CA 1.775 53.737 52.037 -0.125 0.000 0.627 345 A CB -1.175 17.779 19.000 -0.077 0.000 0.818 345 A HN 0.562 nan 8.150 nan 0.000 0.445 346 Y N 0.312 120.475 120.300 -0.228 0.000 2.181 346 Y HA -0.152 4.399 4.550 0.002 0.000 0.288 346 Y C 2.009 177.769 175.900 -0.234 0.000 1.146 346 Y CA 1.819 59.781 58.100 -0.230 0.000 1.164 346 Y CB -0.135 38.147 38.460 -0.296 0.000 0.982 346 Y HN 0.230 nan 8.280 nan 0.000 0.515 347 L N -0.250 120.784 121.223 -0.315 0.000 2.141 347 L HA -0.183 4.158 4.340 0.002 0.000 0.209 347 L C 2.409 179.279 176.870 0.001 0.000 1.094 347 L CA 1.145 55.851 54.840 -0.225 0.000 0.763 347 L CB -0.467 41.432 42.059 -0.266 0.000 0.908 347 L HN 0.177 nan 8.230 nan 0.000 0.437 348 R N 0.069 120.556 120.500 -0.022 0.000 2.148 348 R HA -0.130 4.212 4.340 0.002 0.000 0.227 348 R C 2.082 178.364 176.300 -0.029 0.000 1.103 348 R CA 1.031 57.170 56.100 0.065 0.000 0.983 348 R CB -0.144 30.200 30.300 0.073 0.000 0.874 348 R HN 0.489 nan 8.270 nan 0.000 0.451 349 E N 0.760 120.876 120.200 -0.140 0.000 2.047 349 E HA -0.147 4.204 4.350 0.002 0.000 0.191 349 E C 2.069 178.534 176.600 -0.225 0.000 0.987 349 E CA 0.925 57.219 56.400 -0.177 0.000 0.799 349 E CB -0.069 29.491 29.700 -0.232 0.000 0.752 349 E HN 0.276 nan 8.360 nan 0.000 0.449 350 L N 0.786 121.812 121.223 -0.328 0.000 2.017 350 L HA -0.200 4.141 4.340 0.002 0.000 0.208 350 L C 2.538 179.264 176.870 -0.239 0.000 1.073 350 L CA 1.030 55.688 54.840 -0.304 0.000 0.745 350 L CB -0.489 41.414 42.059 -0.259 0.000 0.894 350 L HN 0.164 nan 8.230 nan 0.000 0.432 351 I N -0.131 120.352 120.570 -0.144 0.000 2.163 351 I HA -0.320 3.851 4.170 0.002 0.000 0.243 351 I C 2.650 178.767 176.117 0.001 0.000 1.085 351 I CA 1.473 62.718 61.300 -0.092 0.000 1.347 351 I CB -0.309 37.686 38.000 -0.009 0.000 1.044 351 I HN 0.327 nan 8.210 nan 0.000 0.408 352 E N 1.240 121.440 120.200 -0.001 0.000 2.118 352 E HA -0.300 4.051 4.350 0.002 0.000 0.195 352 E C 2.209 178.783 176.600 -0.044 0.000 0.992 352 E CA 1.315 57.722 56.400 0.012 0.000 0.804 352 E CB 0.013 29.719 29.700 0.009 0.000 0.741 352 E HN 0.297 nan 8.360 nan 0.000 0.458 353 K N 0.381 120.710 120.400 -0.119 0.000 2.147 353 K HA -0.120 4.201 4.320 0.002 0.000 0.205 353 K C 1.792 178.242 176.600 -0.250 0.000 1.049 353 K CA 1.455 57.640 56.287 -0.171 0.000 0.936 353 K CB 0.083 32.440 32.500 -0.239 0.000 0.722 353 K HN 0.202 nan 8.250 nan 0.000 0.446 354 V N -3.443 116.284 119.914 -0.311 0.000 3.633 354 V HA 0.383 4.504 4.120 0.002 0.000 0.283 354 V C 0.792 176.850 176.094 -0.060 0.000 1.305 354 V CA 0.467 62.568 62.300 -0.331 0.000 1.153 354 V CB 0.027 31.532 31.823 -0.531 0.000 0.950 354 V HN 0.406 nan 8.190 nan 0.000 0.432 355 G N -0.098 108.656 108.800 -0.077 0.000 2.201 355 G HA2 -0.219 3.743 3.960 0.002 0.000 0.212 355 G HA3 -0.219 3.743 3.960 0.002 0.000 0.212 355 G C -0.259 174.485 174.900 -0.260 0.000 0.994 355 G CA -0.075 44.933 45.100 -0.154 0.000 0.644 355 G HN 0.502 nan 8.290 nan 0.000 0.508 356 F N 1.827 121.702 119.950 -0.125 0.000 2.420 356 F HA 0.465 4.993 4.527 0.002 0.000 0.352 356 F C 0.763 176.584 175.800 0.035 0.000 1.108 356 F CA -0.976 56.908 58.000 -0.194 0.000 1.162 356 F CB 0.987 39.825 39.000 -0.271 0.000 1.118 356 F HN 0.007 nan 8.300 nan 0.000 0.510 357 N N 6.251 125.181 118.700 0.384 0.000 2.416 357 N HA 0.081 4.822 4.740 0.002 0.000 0.265 357 N C -1.709 174.064 175.510 0.438 0.000 1.195 357 N CA -1.896 51.384 53.050 0.383 0.000 0.943 357 N CB 1.051 39.791 38.487 0.421 0.000 1.115 357 N HN 0.210 nan 8.380 nan 0.000 0.481 358 P HA -0.109 nan 4.420 nan 0.000 0.226 358 P C 1.025 178.394 177.300 0.114 0.000 1.153 358 P CA 0.848 64.082 63.100 0.223 0.000 0.777 358 P CB 0.375 32.175 31.700 0.167 0.000 0.794 359 K N -0.468 119.927 120.400 -0.008 0.000 2.152 359 K HA -0.164 4.157 4.320 0.002 0.000 0.206 359 K C 1.244 177.482 176.600 -0.604 0.000 1.048 359 K CA 1.436 57.533 56.287 -0.317 0.000 0.933 359 K CB -0.275 31.953 32.500 -0.453 0.000 0.721 359 K HN 0.154 nan 8.250 nan 0.000 0.447 360 Y N -2.403 117.844 120.300 -0.089 0.000 2.483 360 Y HA 0.101 4.652 4.550 0.002 0.000 0.258 360 Y C 0.724 176.564 175.900 -0.101 0.000 1.083 360 Y CA -0.153 57.808 58.100 -0.231 0.000 1.283 360 Y CB 0.549 38.825 38.460 -0.306 0.000 1.178 360 Y HN -0.019 nan 8.280 nan 0.000 0.515 361 Y N 0.196 120.669 120.300 0.288 0.000 2.507 361 Y HA 0.219 4.771 4.550 0.002 0.000 0.254 361 Y C 0.714 176.662 175.900 0.079 0.000 1.171 361 Y CA -0.156 58.049 58.100 0.175 0.000 1.238 361 Y CB 0.672 39.214 38.460 0.137 0.000 1.148 361 Y HN -0.113 nan 8.280 nan 0.000 0.525 362 T N -1.704 112.993 114.554 0.239 0.000 2.906 362 T HA 0.916 5.267 4.350 0.002 0.000 0.295 362 T C -0.709 174.126 174.700 0.225 0.000 1.075 362 T CA -0.712 61.474 62.100 0.143 0.000 1.005 362 T CB 2.330 71.339 68.868 0.235 0.000 1.136 362 T HN 0.043 nan 8.240 nan 0.000 0.498 363 A N 1.461 124.379 122.820 0.162 0.000 2.594 363 A HA 0.740 5.061 4.320 0.002 0.000 0.295 363 A C -1.212 176.581 177.584 0.348 0.000 1.071 363 A CA -1.018 51.157 52.037 0.230 0.000 0.685 363 A CB 1.198 20.246 19.000 0.080 0.000 1.285 363 A HN 0.938 nan 8.150 nan 0.000 0.405 364 I N 1.908 122.676 120.570 0.330 0.000 2.315 364 I HA 0.364 4.535 4.170 0.002 0.000 0.291 364 I C -0.085 176.185 176.117 0.255 0.000 1.006 364 I CA -0.201 61.330 61.300 0.385 0.000 1.265 364 I CB 1.343 39.549 38.000 0.344 0.000 1.387 364 I HN 0.749 nan 8.210 nan 0.000 0.475 365 N N 3.140 122.014 118.700 0.290 0.000 2.336 365 N HA 0.334 5.075 4.740 0.002 0.000 0.290 365 N C -0.125 175.468 175.510 0.139 0.000 1.058 365 N CA -0.501 52.646 53.050 0.161 0.000 0.865 365 N CB 1.695 40.229 38.487 0.078 0.000 1.581 365 N HN 0.460 nan 8.380 nan 0.000 0.480 366 S N 0.920 116.640 115.700 0.033 0.000 2.787 366 S HA 0.350 4.821 4.470 0.002 0.000 0.255 366 S C -0.011 174.540 174.600 -0.082 0.000 1.051 366 S CA -0.151 58.021 58.200 -0.046 0.000 1.124 366 S CB -0.032 63.110 63.200 -0.096 0.000 1.104 366 S HN 0.523 nan 8.310 nan 0.000 0.623 367 S N -0.017 115.670 115.700 -0.021 0.000 2.636 367 S HA 0.467 4.938 4.470 0.002 0.000 0.268 367 S C 0.047 174.672 174.600 0.041 0.000 1.159 367 S CA -0.419 57.800 58.200 0.031 0.000 0.815 367 S CB -0.047 63.071 63.200 -0.137 0.000 1.130 367 S HN 0.389 nan 8.310 nan 0.000 0.471 368 Y N 0.480 120.855 120.300 0.124 0.000 2.439 368 Y HA 0.365 4.916 4.550 0.002 0.000 0.292 368 Y C 0.323 176.062 175.900 -0.268 0.000 1.130 368 Y CA 0.225 58.252 58.100 -0.120 0.000 1.254 368 Y CB -0.582 37.733 38.460 -0.243 0.000 1.000 368 Y HN 0.331 nan 8.280 nan 0.000 0.554 369 D N 2.431 122.446 120.400 -0.641 0.000 2.339 369 D HA 0.205 4.846 4.640 0.002 0.000 0.256 369 D C -0.202 176.012 176.300 -0.143 0.000 1.214 369 D CA 0.188 54.012 54.000 -0.293 0.000 0.877 369 D CB 1.225 41.859 40.800 -0.277 0.000 1.111 369 D HN 0.269 nan 8.370 nan 0.000 0.478 370 L N 4.303 125.479 121.223 -0.078 0.000 2.371 370 L HA 0.261 4.602 4.340 0.002 0.000 0.272 370 L C -1.181 175.629 176.870 -0.100 0.000 1.124 370 L CA -1.540 53.191 54.840 -0.183 0.000 0.816 370 L CB 0.042 41.849 42.059 -0.421 0.000 1.129 370 L HN 0.214 nan 8.230 nan 0.000 0.448 384 T N 2.165 116.741 114.554 0.038 0.000 2.824 384 T HA 0.523 4.874 4.350 0.002 0.000 0.280 384 T C -0.983 173.745 174.700 0.046 0.000 0.995 384 T CA -0.272 61.853 62.100 0.041 0.000 1.009 384 T CB 1.151 70.037 68.868 0.030 0.000 0.955 384 T HN 0.471 nan 8.240 nan 0.000 0.452 385 Q N 4.690 124.525 119.800 0.058 0.000 3.300 385 Q HA 0.493 4.834 4.340 0.002 0.000 0.271 385 Q C -1.540 174.512 176.000 0.087 0.000 0.926 385 Q CA -0.108 55.735 55.803 0.067 0.000 0.788 385 Q CB -0.098 28.683 28.738 0.072 0.000 1.385 385 Q HN 0.734 nan 8.270 nan 0.000 0.424 386 I N 1.575 122.191 120.570 0.078 0.000 2.418 386 I HA 0.368 4.539 4.170 0.002 0.000 0.287 386 I C -0.206 175.972 176.117 0.102 0.000 1.008 386 I CA -0.805 60.563 61.300 0.112 0.000 1.104 386 I CB 1.730 39.759 38.000 0.049 0.000 1.264 386 I HN 0.108 nan 8.210 nan 0.000 0.438 387 E N 7.170 127.449 120.200 0.131 0.000 2.227 387 E HA 0.499 4.850 4.350 0.002 0.000 0.282 387 E C -0.802 175.824 176.600 0.043 0.000 1.015 387 E CA -0.503 55.913 56.400 0.028 0.000 0.823 387 E CB 2.136 31.791 29.700 -0.074 0.000 1.081 387 E HN 0.453 nan 8.360 nan 0.000 0.396 388 L N 2.803 124.019 121.223 -0.012 0.000 2.317 388 L HA 0.480 4.821 4.340 0.002 0.000 0.281 388 L C 0.234 177.049 176.870 -0.091 0.000 1.024 388 L CA -0.487 54.346 54.840 -0.012 0.000 0.810 388 L CB 1.457 43.509 42.059 -0.011 0.000 1.240 388 L HN 0.307 nan 8.230 nan 0.000 0.427 389 M N 3.220 122.758 119.600 -0.103 0.000 2.205 389 M HA 0.323 4.804 4.480 0.002 0.000 0.344 389 M C -0.497 175.751 176.300 -0.088 0.000 1.085 389 M CA -0.493 54.723 55.300 -0.141 0.000 1.001 389 M CB 1.395 33.877 32.600 -0.197 0.000 1.626 389 M HN 0.594 nan 8.290 nan 0.000 0.442 390 Q N 2.475 122.229 119.800 -0.078 0.000 2.318 390 Q HA 0.163 4.504 4.340 0.002 0.000 0.222 390 Q C 0.448 176.423 176.000 -0.041 0.000 1.003 390 Q CA -0.184 55.590 55.803 -0.050 0.000 0.936 390 Q CB 1.001 29.713 28.738 -0.042 0.000 1.204 390 Q HN 0.667 nan 8.270 nan 0.000 0.524 391 K N 0.793 121.180 120.400 -0.023 0.000 2.160 391 K HA -0.204 4.117 4.320 0.002 0.000 0.206 391 K C 1.242 177.835 176.600 -0.012 0.000 1.047 391 K CA 1.836 58.117 56.287 -0.011 0.000 0.930 391 K CB -0.013 32.487 32.500 -0.001 0.000 0.720 391 K HN 0.593 nan 8.250 nan 0.000 0.450 392 D N -1.243 119.146 120.400 -0.018 0.000 2.363 392 D HA -0.006 4.635 4.640 0.002 0.000 0.220 392 D C 1.094 177.380 176.300 -0.022 0.000 0.994 392 D CA 0.930 54.920 54.000 -0.015 0.000 0.890 392 D CB 0.156 40.948 40.800 -0.014 0.000 0.906 392 D HN 0.270 nan 8.370 nan 0.000 0.530 393 G N -0.049 108.728 108.800 -0.039 0.000 2.176 393 G HA2 -0.242 3.719 3.960 0.002 0.000 0.232 393 G HA3 -0.242 3.719 3.960 0.002 0.000 0.232 393 G C 0.321 175.174 174.900 -0.078 0.000 0.986 393 G CA 0.299 45.366 45.100 -0.055 0.000 0.643 393 G HN 0.804 nan 8.290 nan 0.000 0.522 394 S N -0.303 115.356 115.700 -0.069 0.000 2.632 394 S HA 0.810 5.281 4.470 0.002 0.000 0.271 394 S C 0.103 174.637 174.600 -0.110 0.000 1.260 394 S CA -0.671 57.485 58.200 -0.075 0.000 1.010 394 S CB 2.038 65.210 63.200 -0.047 0.000 0.965 394 S HN 0.660 nan 8.310 nan 0.000 0.534 395 L N 1.565 122.718 121.223 -0.116 0.000 2.334 395 L HA 0.777 5.118 4.340 0.002 0.000 0.276 395 L C -0.594 176.225 176.870 -0.085 0.000 1.014 395 L CA -0.968 53.787 54.840 -0.143 0.000 0.815 395 L CB 1.872 43.809 42.059 -0.204 0.000 1.268 395 L HN 0.588 nan 8.230 nan 0.000 0.428 396 V N 2.465 122.334 119.914 -0.075 0.000 2.709 396 V HA 0.383 4.504 4.120 0.002 0.000 0.308 396 V C -0.481 175.592 176.094 -0.034 0.000 1.062 396 V CA -0.463 61.809 62.300 -0.045 0.000 0.901 396 V CB 2.199 33.998 31.823 -0.040 0.000 1.003 396 V HN 0.743 nan 8.190 nan 0.000 0.425 397 E N 3.449 123.638 120.200 -0.018 0.000 2.331 397 E HA 0.108 4.459 4.350 0.002 0.000 0.272 397 E C 0.752 177.348 176.600 -0.007 0.000 1.036 397 E CA -0.214 56.183 56.400 -0.004 0.000 0.864 397 E CB 1.744 31.447 29.700 0.006 0.000 1.035 397 E HN 0.773 nan 8.360 nan 0.000 0.408 398 L N 5.131 126.352 121.223 -0.003 0.000 2.043 398 L HA -0.238 4.104 4.340 0.002 0.000 0.212 398 L C 2.013 178.874 176.870 -0.015 0.000 1.075 398 L CA 2.776 57.606 54.840 -0.016 0.000 0.752 398 L CB -0.516 41.531 42.059 -0.021 0.000 0.891 398 L HN 0.674 nan 8.230 nan 0.000 0.432 399 A N -1.913 120.904 122.820 -0.005 0.000 2.019 399 A HA -0.176 4.145 4.320 0.002 0.000 0.219 399 A C 2.244 179.824 177.584 -0.006 0.000 1.164 399 A CA 2.043 54.078 52.037 -0.004 0.000 0.644 399 A CB -1.051 17.951 19.000 0.003 0.000 0.805 399 A HN 0.543 nan 8.150 nan 0.000 0.449 400 T N -0.380 114.169 114.554 -0.007 0.000 2.821 400 T HA -0.079 4.272 4.350 0.002 0.000 0.267 400 T C 1.856 176.548 174.700 -0.012 0.000 1.046 400 T CA 1.888 63.983 62.100 -0.009 0.000 1.139 400 T CB -0.322 68.540 68.868 -0.010 0.000 0.871 400 T HN 0.566 nan 8.240 nan 0.000 0.454 401 V N -1.666 118.236 119.914 -0.020 0.000 3.307 401 V HA 0.374 4.495 4.120 0.002 0.000 0.253 401 V C 1.129 177.211 176.094 -0.021 0.000 1.149 401 V CA 0.498 62.784 62.300 -0.025 0.000 1.112 401 V CB 0.294 32.092 31.823 -0.042 0.000 0.777 401 V HN 0.271 nan 8.190 nan 0.000 0.464 402 S N 1.918 117.607 115.700 -0.019 0.000 2.204 402 S HA 0.442 4.913 4.470 0.002 0.000 0.147 402 S C -1.357 173.237 174.600 -0.008 0.000 1.711 402 S CA -0.796 57.398 58.200 -0.010 0.000 1.274 402 S CB 1.103 64.295 63.200 -0.014 0.000 1.257 402 S HN 0.346 nan 8.310 nan 0.000 0.404 403 P HA -0.095 nan 4.420 nan 0.000 0.215 403 P C 1.424 178.718 177.300 -0.011 0.000 1.153 403 P CA 0.933 64.029 63.100 -0.006 0.000 0.853 403 P CB 0.117 31.815 31.700 -0.004 0.000 0.788 404 L N -1.018 120.197 121.223 -0.013 0.000 2.109 404 L HA -0.074 4.267 4.340 0.002 0.000 0.207 404 L C 2.731 179.577 176.870 -0.040 0.000 1.086 404 L CA 0.868 55.694 54.840 -0.024 0.000 0.760 404 L CB -0.894 41.152 42.059 -0.023 0.000 0.910 404 L HN -0.195 nan 8.230 nan 0.000 0.437 405 V N 0.069 119.963 119.914 -0.033 0.000 2.427 405 V HA -0.236 3.885 4.120 0.002 0.000 0.248 405 V C 2.751 178.824 176.094 -0.035 0.000 1.051 405 V CA 1.661 63.935 62.300 -0.042 0.000 1.048 405 V CB -0.744 31.067 31.823 -0.020 0.000 0.666 405 V HN 0.456 nan 8.190 nan 0.000 0.456 406 A N 0.163 122.971 122.820 -0.019 0.000 1.908 406 A HA -0.152 4.169 4.320 0.002 0.000 0.218 406 A C 2.439 180.020 177.584 -0.006 0.000 1.181 406 A CA 2.107 54.139 52.037 -0.008 0.000 0.627 406 A CB -0.764 18.235 19.000 -0.003 0.000 0.818 406 A HN 0.567 nan 8.150 nan 0.000 0.445 407 A N -0.598 122.214 122.820 -0.014 0.000 1.908 407 A HA -0.079 4.242 4.320 0.002 0.000 0.218 407 A C 2.124 179.702 177.584 -0.011 0.000 1.181 407 A CA 1.719 53.751 52.037 -0.009 0.000 0.627 407 A CB -0.641 18.351 19.000 -0.014 0.000 0.818 407 A HN 0.570 nan 8.150 nan 0.000 0.445 408 L N -0.351 120.843 121.223 -0.049 0.000 2.043 408 L HA -0.177 4.164 4.340 0.002 0.000 0.212 408 L C 2.804 179.685 176.870 0.018 0.000 1.075 408 L CA 2.154 56.939 54.840 -0.091 0.000 0.752 408 L CB -0.551 41.371 42.059 -0.229 0.000 0.891 408 L HN 0.383 nan 8.230 nan 0.000 0.432 409 A N -0.988 121.842 122.820 0.017 0.000 1.873 409 A HA -0.068 4.253 4.320 0.002 0.000 0.215 409 A C 2.285 179.898 177.584 0.047 0.000 1.186 409 A CA 1.482 53.544 52.037 0.042 0.000 0.616 409 A CB -1.456 17.561 19.000 0.029 0.000 0.823 409 A HN 0.496 nan 8.150 nan 0.000 0.442 410 G N -1.212 107.611 108.800 0.039 0.000 2.534 410 G HA2 -0.008 3.953 3.960 0.002 0.000 0.217 410 G HA3 -0.008 3.953 3.960 0.002 0.000 0.217 410 G C 0.861 175.791 174.900 0.050 0.000 1.128 410 G CA 0.388 45.512 45.100 0.040 0.000 0.784 410 G HN 0.595 nan 8.290 nan 0.000 0.542 411 Q N 1.457 121.298 119.800 0.067 0.000 2.289 411 Q HA 0.291 4.632 4.340 0.002 0.000 0.273 411 Q C -0.135 175.927 176.000 0.102 0.000 1.029 411 Q CA -0.276 55.578 55.803 0.085 0.000 0.896 411 Q CB 0.505 29.311 28.738 0.114 0.000 1.182 411 Q HN 0.278 nan 8.270 nan 0.000 0.385 412 S N 4.260 120.001 115.700 0.067 0.000 2.438 412 S HA 0.227 4.698 4.470 0.002 0.000 0.293 412 S C -0.218 174.382 174.600 -0.000 0.000 1.141 412 S CA -0.919 57.313 58.200 0.055 0.000 1.080 412 S CB 1.503 64.719 63.200 0.027 0.000 0.978 412 S HN 0.594 nan 8.310 nan 0.000 0.479 413 Q N 3.114 122.895 119.800 -0.031 0.000 2.641 413 Q HA 0.202 4.543 4.340 0.002 0.000 0.225 413 Q C 0.549 176.291 176.000 -0.430 0.000 1.309 413 Q CA 0.109 55.798 55.803 -0.190 0.000 0.935 413 Q CB 0.215 28.882 28.738 -0.119 0.000 1.557 413 Q HN 0.925 nan 8.270 nan 0.000 0.563 414 G N 2.021 110.673 108.800 -0.247 0.000 2.494 414 G HA2 0.034 3.995 3.960 0.002 0.000 0.297 414 G HA3 0.034 3.995 3.960 0.002 0.000 0.297 414 G C -0.305 174.446 174.900 -0.249 0.000 0.971 414 G CA -0.318 44.636 45.100 -0.244 0.000 1.378 414 G HN 0.328 nan 8.290 nan 0.000 0.456 415 D N 2.199 122.416 120.400 -0.305 0.000 2.540 415 D HA 0.137 4.778 4.640 0.002 0.000 0.251 415 D C 0.417 176.588 176.300 -0.216 0.000 1.159 415 D CA -0.356 53.504 54.000 -0.233 0.000 0.974 415 D CB 0.149 40.824 40.800 -0.208 0.000 0.996 415 D HN 0.387 nan 8.370 nan 0.000 0.512 416 E N 2.199 122.212 120.200 -0.312 0.000 2.351 416 E HA 0.191 4.542 4.350 0.002 0.000 0.266 416 E C 0.112 176.422 176.600 -0.483 0.000 1.031 416 E CA 0.337 56.446 56.400 -0.486 0.000 0.911 416 E CB 1.015 30.191 29.700 -0.874 0.000 0.986 416 E HN 0.299 nan 8.360 nan 0.000 0.446 417 R N 2.157 122.584 120.500 -0.122 0.000 2.744 417 R HA 0.373 4.714 4.340 0.002 0.000 0.279 417 R C -1.222 175.377 176.300 0.498 0.000 0.977 417 R CA -0.898 55.273 56.100 0.119 0.000 0.906 417 R CB 1.527 31.794 30.300 -0.055 0.000 1.197 417 R HN 0.378 nan 8.270 nan 0.000 0.463 418 F N 2.804 122.963 119.950 0.348 0.000 2.426 418 F HA 0.426 4.954 4.527 0.002 0.000 0.348 418 F C -1.350 174.582 175.800 0.220 0.000 1.124 418 F CA -0.789 57.416 58.000 0.342 0.000 1.008 418 F CB 0.580 39.736 39.000 0.260 0.000 1.139 418 F HN 0.372 nan 8.300 nan 0.000 0.452 419 Y N 6.583 126.674 120.300 -0.347 0.000 2.387 419 Y HA 0.609 5.160 4.550 0.002 0.000 0.330 419 Y C -0.539 175.001 175.900 -0.601 0.000 1.133 419 Y CA -0.417 57.405 58.100 -0.463 0.000 1.152 419 Y CB 1.375 39.661 38.460 -0.289 0.000 1.215 419 Y HN 0.540 nan 8.280 nan 0.000 0.466 420 F N 0.048 119.823 119.950 -0.291 0.000 2.744 420 F HA 0.642 5.170 4.527 0.002 0.000 0.311 420 F C -3.504 172.171 175.800 -0.208 0.000 1.144 420 F CA -3.303 54.519 58.000 -0.297 0.000 0.938 420 F CB 0.682 39.509 39.000 -0.288 0.000 1.292 420 F HN 0.106 nan 8.300 nan 0.000 0.444 421 P HA 0.143 nan 4.420 nan 0.000 0.271 421 P C 0.408 177.648 177.300 -0.101 0.000 1.216 421 P CA -0.240 62.693 63.100 -0.277 0.000 0.771 421 P CB 1.211 32.391 31.700 -0.866 0.000 0.864 422 K N 2.684 123.029 120.400 -0.090 0.000 2.113 422 K HA -0.262 4.059 4.320 0.002 0.000 0.208 422 K C 1.181 177.812 176.600 0.052 0.000 1.047 422 K CA 1.815 58.102 56.287 0.001 0.000 0.928 422 K CB -0.064 32.427 32.500 -0.015 0.000 0.716 422 K HN 0.346 nan 8.250 nan 0.000 0.446 423 E N 0.087 120.302 120.200 0.025 0.000 2.219 423 E HA -0.194 4.158 4.350 0.002 0.000 0.198 423 E C 1.780 178.455 176.600 0.126 0.000 0.998 423 E CA 1.291 57.744 56.400 0.089 0.000 0.818 423 E CB -0.057 29.791 29.700 0.247 0.000 0.741 423 E HN 0.279 nan 8.360 nan 0.000 0.477 424 M N -0.534 119.108 119.600 0.070 0.000 2.279 424 M HA -0.071 4.410 4.480 0.002 0.000 0.264 424 M C 1.138 177.551 176.300 0.189 0.000 1.062 424 M CA 1.197 56.499 55.300 0.004 0.000 1.099 424 M CB -0.511 31.679 32.600 -0.683 0.000 1.394 424 M HN 0.159 nan 8.290 nan 0.000 0.426 425 L N -4.219 117.133 121.223 0.215 0.000 3.135 425 L HA 0.365 4.706 4.340 0.002 0.000 0.279 425 L C 1.173 178.123 176.870 0.133 0.000 1.200 425 L CA -0.022 54.956 54.840 0.229 0.000 1.016 425 L CB -0.857 41.381 42.059 0.299 0.000 1.391 425 L HN -0.060 nan 8.230 nan 0.000 0.588 426 D N 0.553 121.000 120.400 0.078 0.000 2.178 426 D HA -0.173 4.468 4.640 0.002 0.000 0.201 426 D C 1.547 177.841 176.300 -0.009 0.000 0.980 426 D CA 1.169 55.185 54.000 0.028 0.000 0.842 426 D CB 0.490 41.295 40.800 0.008 0.000 0.948 426 D HN 0.390 nan 8.370 nan 0.000 0.472 427 Q N 0.364 120.131 119.800 -0.055 0.000 1.956 427 Q HA -0.061 4.280 4.340 0.002 0.000 0.208 427 Q C 1.879 177.866 176.000 -0.022 0.000 0.998 427 Q CA 1.727 57.472 55.803 -0.097 0.000 0.855 427 Q CB -1.090 27.549 28.738 -0.164 0.000 0.928 427 Q HN 0.431 nan 8.270 nan 0.000 0.418 428 G N 0.877 109.701 108.800 0.041 0.000 2.596 428 G HA2 -0.237 3.724 3.960 0.002 0.000 0.258 428 G HA3 -0.237 3.724 3.960 0.002 0.000 0.258 428 G C -0.239 174.716 174.900 0.092 0.000 1.207 428 G CA 0.011 45.148 45.100 0.061 0.000 0.954 428 G HN 0.332 nan 8.290 nan 0.000 0.551 429 N N 2.096 120.829 118.700 0.055 0.000 2.469 429 N HA 0.482 5.223 4.740 0.002 0.000 0.253 429 N C -0.312 175.182 175.510 -0.027 0.000 0.970 429 N CA -0.237 52.854 53.050 0.068 0.000 0.940 429 N CB 1.402 39.922 38.487 0.055 0.000 1.128 429 N HN 0.412 nan 8.380 nan 0.000 0.503 430 K N 1.560 121.883 120.400 -0.129 0.000 2.110 430 K HA 0.157 4.478 4.320 0.002 0.000 0.263 430 K C 1.030 177.494 176.600 -0.227 0.000 0.975 430 K CA -0.517 55.577 56.287 -0.321 0.000 0.895 430 K CB 2.274 34.302 32.500 -0.786 0.000 1.060 430 K HN 0.320 nan 8.250 nan 0.000 0.448 431 K N 1.395 121.675 120.400 -0.200 0.000 2.026 431 K HA -0.094 4.227 4.320 0.002 0.000 0.208 431 K C 0.285 176.633 176.600 -0.420 0.000 1.048 431 K CA 1.729 57.859 56.287 -0.261 0.000 0.929 431 K CB 0.161 32.524 32.500 -0.228 0.000 0.713 431 K HN 0.508 nan 8.250 nan 0.000 0.439 432 H N -1.506 117.519 119.070 -0.076 0.000 2.690 432 H HA 0.227 4.784 4.556 0.002 0.000 0.368 432 H C -1.113 174.150 175.328 -0.109 0.000 1.150 432 H CA -0.783 55.263 56.048 -0.005 0.000 1.174 432 H CB 1.107 30.877 29.762 0.013 0.000 1.684 432 H HN -0.004 nan 8.280 nan 0.000 0.538 433 Y N 1.516 121.925 120.300 0.183 0.000 2.352 433 Y HA 0.162 4.713 4.550 0.002 0.000 0.339 433 Y C 0.391 176.376 175.900 0.143 0.000 0.992 433 Y CA -0.675 57.514 58.100 0.149 0.000 1.100 433 Y CB 1.301 39.834 38.460 0.122 0.000 1.192 433 Y HN 0.628 nan 8.280 nan 0.000 0.458 434 D N 0.988 121.550 120.400 0.269 0.000 2.449 434 D HA 0.207 4.848 4.640 0.002 0.000 0.250 434 D C 0.358 176.804 176.300 0.243 0.000 1.050 434 D CA -0.785 53.343 54.000 0.212 0.000 1.024 434 D CB 0.864 41.755 40.800 0.152 0.000 1.218 434 D HN 0.505 nan 8.370 nan 0.000 0.566 435 L N -0.619 120.719 121.223 0.192 0.000 2.642 435 L HA 0.007 4.348 4.340 0.002 0.000 0.236 435 L C 1.270 178.259 176.870 0.198 0.000 1.169 435 L CA 0.482 55.422 54.840 0.167 0.000 0.851 435 L CB -0.530 41.601 42.059 0.119 0.000 0.968 435 L HN 0.330 nan 8.230 nan 0.000 0.453 436 F N 0.020 120.027 119.950 0.095 0.000 2.453 436 F HA 0.002 4.530 4.527 0.002 0.000 0.284 436 F C 2.076 177.979 175.800 0.171 0.000 1.065 436 F CA 0.560 58.612 58.000 0.086 0.000 1.411 436 F CB 0.288 39.334 39.000 0.076 0.000 1.131 436 F HN -0.009 nan 8.300 nan 0.000 0.582 437 D N 0.643 121.344 120.400 0.501 0.000 2.309 437 D HA -0.150 4.491 4.640 0.002 0.000 0.212 437 D C 1.818 178.411 176.300 0.487 0.000 0.968 437 D CA 0.821 55.141 54.000 0.534 0.000 0.882 437 D CB -0.062 40.950 40.800 0.354 0.000 0.918 437 D HN 0.301 nan 8.370 nan 0.000 0.503 438 E N -0.409 119.979 120.200 0.313 0.000 2.150 438 E HA -0.069 4.282 4.350 0.002 0.000 0.193 438 E C 1.849 178.514 176.600 0.109 0.000 0.985 438 E CA 0.823 57.344 56.400 0.201 0.000 0.814 438 E CB -0.157 29.626 29.700 0.137 0.000 0.752 438 E HN 0.146 nan 8.360 nan 0.000 0.466 439 T N -0.310 114.226 114.554 -0.030 0.000 2.821 439 T HA -0.141 4.210 4.350 0.002 0.000 0.267 439 T C 1.266 175.895 174.700 -0.120 0.000 1.046 439 T CA 1.257 63.245 62.100 -0.186 0.000 1.139 439 T CB -0.411 68.163 68.868 -0.490 0.000 0.871 439 T HN 0.236 nan 8.240 nan 0.000 0.454 440 Y N 1.090 121.419 120.300 0.048 0.000 2.200 440 Y HA 0.024 4.575 4.550 0.002 0.000 0.290 440 Y C 2.744 178.759 175.900 0.193 0.000 1.137 440 Y CA 0.831 58.992 58.100 0.102 0.000 1.163 440 Y CB -0.271 38.252 38.460 0.106 0.000 0.988 440 Y HN 0.009 nan 8.280 nan 0.000 0.518 441 R N 0.510 121.213 120.500 0.339 0.000 2.090 441 R HA -0.154 4.187 4.340 0.002 0.000 0.228 441 R C 2.241 178.654 176.300 0.188 0.000 1.110 441 R CA 1.442 57.683 56.100 0.235 0.000 0.973 441 R CB -0.138 30.250 30.300 0.146 0.000 0.869 441 R HN 0.456 nan 8.270 nan 0.000 0.440 442 E N -0.496 119.817 120.200 0.188 0.000 2.072 442 E HA -0.226 4.125 4.350 0.002 0.000 0.191 442 E C 1.634 178.424 176.600 0.316 0.000 0.985 442 E CA 1.126 57.653 56.400 0.213 0.000 0.801 442 E CB -0.209 29.607 29.700 0.192 0.000 0.750 442 E HN 0.348 nan 8.360 nan 0.000 0.452 443 F N 1.347 121.365 119.950 0.114 0.000 2.069 443 F HA -0.235 4.293 4.527 0.002 0.000 0.298 443 F C 2.470 178.351 175.800 0.134 0.000 1.113 443 F CA 2.018 60.057 58.000 0.064 0.000 1.214 443 F CB -0.477 38.487 39.000 -0.061 0.000 0.978 443 F HN -0.022 nan 8.300 nan 0.000 0.474 444 S N -0.228 115.670 115.700 0.330 0.000 2.402 444 S HA -0.236 4.235 4.470 0.002 0.000 0.233 444 S C 2.124 176.778 174.600 0.089 0.000 1.030 444 S CA 1.396 59.723 58.200 0.211 0.000 1.003 444 S CB -0.786 62.560 63.200 0.243 0.000 0.813 444 S HN 0.637 nan 8.310 nan 0.000 0.477 445 S N -0.035 115.710 115.700 0.074 0.000 2.507 445 S HA -0.044 4.427 4.470 0.002 0.000 0.235 445 S C 1.161 175.654 174.600 -0.179 0.000 0.988 445 S CA 0.578 58.747 58.200 -0.052 0.000 0.944 445 S CB -0.575 62.564 63.200 -0.102 0.000 0.762 445 S HN 0.583 nan 8.310 nan 0.000 0.526 446 Y N 1.132 121.338 120.300 -0.156 0.000 2.461 446 Y HA 0.511 5.062 4.550 0.002 0.000 0.277 446 Y C 0.367 176.164 175.900 -0.171 0.000 1.182 446 Y CA -0.402 57.579 58.100 -0.199 0.000 1.276 446 Y CB 0.108 38.373 38.460 -0.324 0.000 1.087 446 Y HN 0.263 nan 8.280 nan 0.000 0.519 447 I N -0.066 120.508 120.570 0.006 0.000 2.468 447 I HA 0.174 4.345 4.170 0.002 0.000 0.284 447 I C -1.094 175.102 176.117 0.132 0.000 1.038 447 I CA -0.723 60.610 61.300 0.055 0.000 1.083 447 I CB 1.134 39.161 38.000 0.045 0.000 1.223 447 I HN -0.070 nan 8.210 nan 0.000 0.443 448 H N 6.337 125.417 119.070 0.016 0.000 2.587 448 H HA 0.374 4.931 4.556 0.002 0.000 0.325 448 H C -0.004 175.341 175.328 0.030 0.000 1.012 448 H CA -0.565 55.492 56.048 0.015 0.000 1.213 448 H CB 0.713 30.471 29.762 -0.007 0.000 1.431 448 H HN 0.605 nan 8.280 nan 0.000 0.492 449 N N 3.774 122.299 118.700 -0.292 0.000 2.727 449 N HA -0.243 4.498 4.740 0.002 0.000 0.249 449 N C 0.562 176.019 175.510 -0.087 0.000 1.048 449 N CA 0.641 53.545 53.050 -0.242 0.000 0.714 449 N CB -0.798 37.454 38.487 -0.392 0.000 0.959 449 N HN 1.097 nan 8.380 nan 0.000 0.544 450 G N -2.055 106.741 108.800 -0.007 0.000 2.143 450 G HA2 -0.097 3.864 3.960 0.002 0.000 0.249 450 G HA3 -0.097 3.864 3.960 0.002 0.000 0.249 450 G C -0.010 174.925 174.900 0.059 0.000 0.981 450 G CA 0.335 45.455 45.100 0.032 0.000 0.665 450 G HN 0.950 nan 8.290 nan 0.000 0.528 451 A N 0.000 122.863 122.820 0.070 0.000 2.386 451 A HA 0.798 5.119 4.320 0.002 0.000 0.311 451 A C 0.304 177.961 177.584 0.123 0.000 1.068 451 A CA -0.680 51.417 52.037 0.100 0.000 0.743 451 A CB 1.194 20.238 19.000 0.074 0.000 1.258 451 A HN 0.719 nan 8.150 nan 0.000 0.429 452 L N 1.849 123.162 121.223 0.149 0.000 2.525 452 L HA 0.109 4.450 4.340 0.002 0.000 0.278 452 L C -0.344 176.576 176.870 0.082 0.000 1.218 452 L CA 0.076 54.979 54.840 0.104 0.000 0.878 452 L CB 0.710 42.823 42.059 0.091 0.000 1.127 452 L HN 0.455 nan 8.230 nan 0.000 0.492 453 V N 5.602 125.552 119.914 0.060 0.000 2.370 453 V HA 0.194 4.315 4.120 0.002 0.000 0.279 453 V C 0.496 176.608 176.094 0.030 0.000 1.029 453 V CA -0.509 61.799 62.300 0.012 0.000 0.870 453 V CB 1.529 33.304 31.823 -0.080 0.000 0.984 453 V HN 0.500 nan 8.190 nan 0.000 0.451 454 L N 6.362 127.590 121.223 0.008 0.000 2.384 454 L HA 0.314 4.655 4.340 0.002 0.000 0.258 454 L C 0.455 177.319 176.870 -0.009 0.000 1.266 454 L CA 0.122 54.968 54.840 0.009 0.000 1.162 454 L CB -0.536 41.522 42.059 -0.002 0.000 1.375 454 L HN 0.625 nan 8.230 nan 0.000 0.420 455 K N 2.088 122.509 120.400 0.035 0.000 2.166 455 K HA 0.397 4.718 4.320 0.002 0.000 0.245 455 K C 0.060 176.692 176.600 0.052 0.000 0.967 455 K CA -1.037 55.246 56.287 -0.006 0.000 0.863 455 K CB 1.882 34.276 32.500 -0.177 0.000 1.107 455 K HN 0.279 nan 8.250 nan 0.000 0.436 456 K N 0.000 120.372 120.400 -0.047 0.000 2.780 456 K HA 0.000 4.321 4.320 0.002 0.000 0.191 456 K CA 0.000 56.215 56.287 -0.119 0.000 0.838 456 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 456 K HN 0.000 nan 8.250 nan 0.000 0.543