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 1lik_1_A DATA FIRST_RESID 11 DATA SEQUENCE GPMRVFAIGN PILDLVAEVP SSFLDEFFLK RGDATLATPE QMRIYSTLDQ DATA SEQUENCE FNPTSLPGGS ALNSVRVVQK LLRKPGSAGY MGAIGDDPRG QVLKELCDKE DATA SEQUENCE GLATRFMVAP GQSTGTCAVL INEKERTLCT HLGACGSFRI PENWTTFASG DATA SEQUENCE ALIFYATAYT LTATPKNALE VAGYAHGIPN AIFTLNLSAP FCVELYKDAM DATA SEQUENCE QSLLLHTNIL FGNEEEFAHL AKVHNLVXXX KVALSVANKE HAVXXXXXXX DATA SEQUENCE XXXXXXXXTG ATKLVVMTRG HNPVIAAEQT ADGTVVVHEV GVPVVAAEKI DATA SEQUENCE VDTNGAGDAF VGGFLYGLSQ GKTVKQCIMC GNACAQDVIQ HVGFSLSF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.897 174.900 -0.005 0.000 0.946 11 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 12 P HA -0.212 nan 4.420 nan 0.000 0.214 12 P C 1.136 178.431 177.300 -0.008 0.000 1.164 12 P CA 1.157 64.252 63.100 -0.007 0.000 0.942 12 P CB 0.152 31.842 31.700 -0.017 0.000 0.791 13 M N -0.551 119.034 119.600 -0.025 0.000 2.194 13 M HA 0.107 4.587 4.480 -0.000 0.000 0.347 13 M C 1.057 177.350 176.300 -0.012 0.000 1.439 13 M CA -0.023 55.264 55.300 -0.021 0.000 1.131 13 M CB 0.486 33.055 32.600 -0.052 0.000 1.733 13 M HN -0.250 nan 8.290 nan 0.000 0.467 14 R N 2.590 123.093 120.500 0.004 0.000 2.167 14 R HA 0.284 4.624 4.340 -0.000 0.000 0.201 14 R C -0.565 175.725 176.300 -0.017 0.000 1.024 14 R CA 0.577 56.675 56.100 -0.004 0.000 1.053 14 R CB 0.677 30.988 30.300 0.018 0.000 0.987 14 R HN 0.541 nan 8.270 nan 0.000 0.493 15 V N 0.462 120.390 119.914 0.023 0.000 2.735 15 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 15 V C -1.354 174.821 176.094 0.134 0.000 1.061 15 V CA -1.054 61.269 62.300 0.039 0.000 0.913 15 V CB 2.248 34.106 31.823 0.059 0.000 1.005 15 V HN 0.014 nan 8.190 nan 0.000 0.428 16 F N 3.147 123.090 119.950 -0.011 0.000 2.539 16 F HA 0.882 5.409 4.527 -0.000 0.000 0.318 16 F C -0.151 175.817 175.800 0.280 0.000 1.135 16 F CA -0.342 57.747 58.000 0.149 0.000 0.915 16 F CB 1.468 40.590 39.000 0.203 0.000 1.176 16 F HN 0.750 nan 8.300 nan 0.000 0.440 17 A N 6.441 128.840 122.820 -0.701 0.000 2.515 17 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 17 A C -1.409 175.685 177.584 -0.817 0.000 1.094 17 A CA -0.730 51.050 52.037 -0.429 0.000 0.718 17 A CB 1.448 20.515 19.000 0.111 0.000 1.307 17 A HN 0.987 nan 8.150 nan 0.000 0.408 18 I N -1.315 118.931 120.570 -0.541 0.000 2.693 18 I HA 1.003 5.173 4.170 -0.000 0.000 0.303 18 I C 0.175 175.985 176.117 -0.512 0.000 1.025 18 I CA -0.530 60.381 61.300 -0.649 0.000 1.086 18 I CB 2.295 40.150 38.000 -0.243 0.000 1.268 18 I HN 1.060 nan 8.210 nan 0.000 0.440 19 G N 2.756 111.169 108.800 -0.645 0.000 2.428 19 G HA2 0.264 4.224 3.960 -0.000 0.000 0.304 19 G HA3 0.264 4.224 3.960 -0.000 0.000 0.304 19 G C -1.924 172.883 174.900 -0.156 0.000 1.303 19 G CA -0.851 44.127 45.100 -0.202 0.000 0.825 19 G HN 0.577 nan 8.290 nan 0.000 0.484 20 N N 2.366 121.075 118.700 0.015 0.000 2.609 20 N HA 0.418 5.158 4.740 -0.000 0.000 0.234 20 N C -2.642 172.912 175.510 0.074 0.000 1.001 20 N CA -1.175 51.879 53.050 0.005 0.000 0.926 20 N CB 1.745 40.215 38.487 -0.028 0.000 1.130 20 N HN 0.214 nan 8.380 nan 0.000 0.510 21 P HA 0.214 nan 4.420 nan 0.000 0.269 21 P C -0.244 177.077 177.300 0.034 0.000 1.252 21 P CA 0.152 63.344 63.100 0.154 0.000 0.780 21 P CB 0.621 32.557 31.700 0.393 0.000 0.829 22 I N 3.172 123.730 120.570 -0.020 0.000 2.892 22 I HA 0.382 4.552 4.170 -0.000 0.000 0.306 22 I C -0.090 175.995 176.117 -0.053 0.000 1.078 22 I CA -1.416 59.855 61.300 -0.048 0.000 1.032 22 I CB 2.557 40.516 38.000 -0.067 0.000 1.229 22 I HN 0.158 nan 8.210 nan 0.000 0.435 23 L N 3.641 124.832 121.223 -0.053 0.000 2.275 23 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 23 L C -1.136 175.721 176.870 -0.022 0.000 1.046 23 L CA -0.187 54.627 54.840 -0.042 0.000 0.805 23 L CB 0.724 42.755 42.059 -0.047 0.000 1.193 23 L HN 0.412 nan 8.230 nan 0.000 0.426 24 D N 4.866 125.262 120.400 -0.007 0.000 2.225 24 D HA 0.390 5.030 4.640 -0.000 0.000 0.248 24 D C -0.844 175.476 176.300 0.033 0.000 1.096 24 D CA 0.084 54.094 54.000 0.017 0.000 0.863 24 D CB 1.782 42.594 40.800 0.020 0.000 1.156 24 D HN 0.221 nan 8.370 nan 0.000 0.450 25 L N 3.468 124.723 121.223 0.054 0.000 2.353 25 L HA 0.314 4.654 4.340 -0.000 0.000 0.270 25 L C -0.555 176.344 176.870 0.048 0.000 1.003 25 L CA -0.769 54.106 54.840 0.059 0.000 0.862 25 L CB 1.233 43.350 42.059 0.096 0.000 1.221 25 L HN 0.115 nan 8.230 nan 0.000 0.430 26 V N 2.521 122.457 119.914 0.036 0.000 2.743 26 V HA 0.939 5.059 4.120 -0.000 0.000 0.301 26 V C 0.258 176.354 176.094 0.003 0.000 1.057 26 V CA -0.540 61.775 62.300 0.025 0.000 1.006 26 V CB 1.545 33.391 31.823 0.038 0.000 1.024 26 V HN 0.871 nan 8.190 nan 0.000 0.473 27 A N 2.926 125.731 122.820 -0.025 0.000 2.585 27 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 27 A C -0.999 176.524 177.584 -0.102 0.000 1.047 27 A CA -0.659 51.341 52.037 -0.061 0.000 0.723 27 A CB 1.007 19.935 19.000 -0.121 0.000 1.275 27 A HN 0.804 nan 8.150 nan 0.000 0.408 28 E N 0.857 121.011 120.200 -0.076 0.000 2.152 28 E HA 0.503 4.853 4.350 -0.000 0.000 0.285 28 E C -0.191 176.311 176.600 -0.162 0.000 1.043 28 E CA -0.267 56.089 56.400 -0.074 0.000 0.839 28 E CB 0.985 30.675 29.700 -0.016 0.000 1.069 28 E HN 1.316 nan 8.360 nan 0.000 0.399 29 V N 2.301 122.074 119.914 -0.235 0.000 2.960 29 V HA 0.761 4.881 4.120 -0.000 0.000 0.315 29 V C -2.613 173.414 176.094 -0.111 0.000 1.087 29 V CA -2.537 59.528 62.300 -0.393 0.000 0.982 29 V CB 1.720 33.086 31.823 -0.762 0.000 1.039 29 V HN 0.578 nan 8.190 nan 0.000 0.437 30 P HA 0.304 nan 4.420 nan 0.000 0.276 30 P C 0.617 177.977 177.300 0.100 0.000 1.244 30 P CA -0.099 63.042 63.100 0.068 0.000 0.801 30 P CB 1.367 33.142 31.700 0.125 0.000 1.006 31 S N 0.905 116.651 115.700 0.076 0.000 2.400 31 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 31 S C 1.918 176.563 174.600 0.075 0.000 1.025 31 S CA 1.881 60.121 58.200 0.068 0.000 0.993 31 S CB -0.959 62.268 63.200 0.044 0.000 0.808 31 S HN 0.683 nan 8.310 nan 0.000 0.478 32 S N 1.321 117.075 115.700 0.091 0.000 2.419 32 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 32 S C 1.525 176.185 174.600 0.100 0.000 1.019 32 S CA 0.896 59.142 58.200 0.076 0.000 0.982 32 S CB -0.642 62.618 63.200 0.101 0.000 0.789 32 S HN 0.488 nan 8.310 nan 0.000 0.490 33 F N 2.010 121.960 119.950 -0.000 0.000 2.128 33 F HA 0.121 4.648 4.527 -0.000 0.000 0.295 33 F C 1.896 177.701 175.800 0.008 0.000 1.100 33 F CA 0.537 58.549 58.000 0.020 0.000 1.260 33 F CB -0.554 38.420 39.000 -0.044 0.000 1.009 33 F HN 0.092 nan 8.300 nan 0.000 0.476 34 L N 0.666 121.917 121.223 0.046 0.000 2.013 34 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 34 L C 2.094 178.891 176.870 -0.122 0.000 1.073 34 L CA 1.980 56.796 54.840 -0.041 0.000 0.753 34 L CB -1.372 40.700 42.059 0.020 0.000 0.890 34 L HN 0.169 nan 8.230 nan 0.000 0.432 35 D N -0.845 119.487 120.400 -0.115 0.000 2.144 35 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 35 D C 1.968 178.038 176.300 -0.383 0.000 0.978 35 D CA 1.199 55.104 54.000 -0.158 0.000 0.833 35 D CB -0.292 40.455 40.800 -0.088 0.000 0.961 35 D HN 0.624 nan 8.370 nan 0.000 0.470 36 E N 0.279 120.196 120.200 -0.471 0.000 2.153 36 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 36 E C 0.976 176.790 176.600 -1.310 0.000 0.988 36 E CA 0.751 56.668 56.400 -0.804 0.000 0.811 36 E CB -0.542 28.740 29.700 -0.696 0.000 0.746 36 E HN 0.268 nan 8.360 nan 0.000 0.466 37 F N 0.310 119.788 119.950 -0.787 0.000 2.660 37 F HA 0.249 4.776 4.527 -0.000 0.000 0.297 37 F C -0.529 175.009 175.800 -0.436 0.000 1.132 37 F CA -0.765 56.820 58.000 -0.692 0.000 1.372 37 F CB -0.087 38.518 39.000 -0.658 0.000 1.003 37 F HN -0.187 nan 8.300 nan 0.000 0.524 38 F N -0.211 119.697 119.950 -0.071 0.000 2.970 38 F HA -0.275 4.252 4.527 -0.000 0.000 0.251 38 F C -0.252 175.534 175.800 -0.023 0.000 0.993 38 F CA -0.128 57.845 58.000 -0.045 0.000 0.869 38 F CB -2.415 36.562 39.000 -0.037 0.000 0.762 38 F HN -0.072 nan 8.300 nan 0.000 0.817 39 L N -0.036 121.220 121.223 0.055 0.000 2.331 39 L HA 0.614 4.954 4.340 -0.000 0.000 0.275 39 L C 0.393 177.289 176.870 0.043 0.000 1.022 39 L CA -1.278 53.590 54.840 0.047 0.000 0.812 39 L CB 1.619 43.682 42.059 0.006 0.000 1.257 39 L HN -0.136 nan 8.230 nan 0.000 0.435 40 K N 2.888 123.317 120.400 0.049 0.000 2.213 40 K HA 0.284 4.604 4.320 -0.000 0.000 0.270 40 K C -0.441 176.186 176.600 0.046 0.000 1.002 40 K CA -0.519 55.796 56.287 0.047 0.000 0.868 40 K CB 0.909 33.440 32.500 0.051 0.000 1.093 40 K HN 0.408 nan 8.250 nan 0.000 0.454 41 R N 2.103 122.628 120.500 0.042 0.000 2.585 41 R HA 0.144 4.484 4.340 -0.000 0.000 0.275 41 R C 0.710 177.038 176.300 0.047 0.000 1.018 41 R CA 1.878 58.004 56.100 0.043 0.000 1.072 41 R CB -0.041 30.282 30.300 0.039 0.000 0.953 41 R HN 0.909 nan 8.270 nan 0.000 0.419 42 G N 2.724 111.555 108.800 0.050 0.000 2.320 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 42 G C 0.111 175.048 174.900 0.062 0.000 1.033 42 G CA 0.329 45.462 45.100 0.055 0.000 0.620 42 G HN 0.696 nan 8.290 nan 0.000 0.517 43 D N 1.091 121.529 120.400 0.062 0.000 2.362 43 D HA 0.595 5.235 4.640 -0.000 0.000 0.238 43 D C 0.463 176.820 176.300 0.095 0.000 1.212 43 D CA 1.236 55.280 54.000 0.073 0.000 0.902 43 D CB 0.886 41.725 40.800 0.065 0.000 1.180 43 D HN 1.105 nan 8.370 nan 0.000 0.445 44 A N 0.761 123.661 122.820 0.134 0.000 2.375 44 A HA 0.601 4.921 4.320 -0.000 0.000 0.295 44 A C -0.459 177.283 177.584 0.264 0.000 1.066 44 A CA -0.488 51.671 52.037 0.203 0.000 0.722 44 A CB 1.726 20.882 19.000 0.261 0.000 1.206 44 A HN 0.429 nan 8.150 nan 0.000 0.435 45 T N 1.407 116.059 114.554 0.164 0.000 2.739 45 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 45 T C -1.555 173.109 174.700 -0.060 0.000 1.389 45 T CA -0.495 61.599 62.100 -0.010 0.000 1.001 45 T CB 0.664 69.505 68.868 -0.045 0.000 1.436 45 T HN 0.600 nan 8.240 nan 0.000 0.500 46 L N 2.470 123.559 121.223 -0.224 0.000 2.292 46 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 46 L C 0.993 177.850 176.870 -0.021 0.000 1.065 46 L CA -0.959 53.815 54.840 -0.109 0.000 0.806 46 L CB 1.133 43.081 42.059 -0.185 0.000 1.175 46 L HN 0.884 nan 8.230 nan 0.000 0.431 47 A N 2.467 125.337 122.820 0.083 0.000 2.546 47 A HA 0.324 4.644 4.320 -0.000 0.000 0.243 47 A C 0.651 178.295 177.584 0.099 0.000 1.063 47 A CA 0.010 52.116 52.037 0.115 0.000 0.757 47 A CB -0.166 18.979 19.000 0.242 0.000 0.991 47 A HN 0.771 nan 8.150 nan 0.000 0.503 48 T N 0.660 115.257 114.554 0.071 0.000 2.824 48 T HA 0.500 4.850 4.350 -0.000 0.000 0.277 48 T C -1.856 172.893 174.700 0.082 0.000 0.975 48 T CA -1.340 60.796 62.100 0.061 0.000 0.966 48 T CB 0.703 69.591 68.868 0.033 0.000 1.054 48 T HN 0.296 nan 8.240 nan 0.000 0.533 49 P HA -0.019 nan 4.420 nan 0.000 0.217 49 P C 1.372 178.725 177.300 0.089 0.000 1.150 49 P CA 0.834 63.975 63.100 0.069 0.000 0.832 49 P CB 0.064 31.793 31.700 0.049 0.000 0.787 50 E N -0.524 119.740 120.200 0.106 0.000 2.482 50 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 50 E C 1.448 178.203 176.600 0.258 0.000 1.047 50 E CA 0.757 57.264 56.400 0.178 0.000 0.869 50 E CB -0.147 29.676 29.700 0.205 0.000 0.836 50 E HN 0.524 nan 8.360 nan 0.000 0.520 51 Q N -0.670 119.240 119.800 0.184 0.000 2.282 51 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 51 Q C 1.570 177.539 176.000 -0.053 0.000 0.878 51 Q CA -0.195 55.681 55.803 0.123 0.000 0.944 51 Q CB 0.364 29.142 28.738 0.066 0.000 1.100 51 Q HN 0.094 nan 8.270 nan 0.000 0.509 52 M N 0.204 119.823 119.600 0.033 0.000 2.460 52 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 52 M C 1.799 178.088 176.300 -0.018 0.000 1.071 52 M CA 1.219 56.542 55.300 0.039 0.000 1.096 52 M CB -0.551 32.078 32.600 0.048 0.000 1.408 52 M HN 0.200 nan 8.290 nan 0.000 0.463 53 R N 0.938 121.424 120.500 -0.022 0.000 2.115 53 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 53 R C 1.985 178.113 176.300 -0.287 0.000 1.111 53 R CA 1.213 57.312 56.100 -0.001 0.000 0.976 53 R CB -0.293 30.185 30.300 0.298 0.000 0.870 53 R HN 0.362 nan 8.270 nan 0.000 0.445 54 I N -0.647 119.405 120.570 -0.863 0.000 2.185 54 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 54 I C 1.547 177.391 176.117 -0.456 0.000 1.088 54 I CA 1.175 61.870 61.300 -1.009 0.000 1.347 54 I CB -1.826 35.464 38.000 -1.183 0.000 1.041 54 I HN 0.082 nan 8.210 nan 0.000 0.415 55 Y N 1.934 122.137 120.300 -0.162 0.000 2.241 55 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 55 Y C 2.653 178.535 175.900 -0.030 0.000 1.166 55 Y CA 1.692 59.745 58.100 -0.078 0.000 1.203 55 Y CB -1.001 37.411 38.460 -0.080 0.000 0.977 55 Y HN 0.296 nan 8.280 nan 0.000 0.529 56 S N -1.070 114.678 115.700 0.080 0.000 2.370 56 S HA -0.120 4.350 4.470 -0.000 0.000 0.214 56 S C 1.974 176.634 174.600 0.100 0.000 1.033 56 S CA 1.047 59.297 58.200 0.083 0.000 0.941 56 S CB -1.036 62.209 63.200 0.075 0.000 0.886 56 S HN 0.520 nan 8.310 nan 0.000 0.521 57 T N 2.711 117.343 114.554 0.129 0.000 2.946 57 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 57 T C 1.472 176.346 174.700 0.290 0.000 1.129 57 T CA 0.696 62.938 62.100 0.236 0.000 1.103 57 T CB -0.587 68.500 68.868 0.364 0.000 0.839 57 T HN 0.146 nan 8.240 nan 0.000 0.544 58 L N 0.744 122.089 121.223 0.203 0.000 2.156 58 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 58 L C 2.316 179.328 176.870 0.236 0.000 1.095 58 L CA 1.406 56.370 54.840 0.206 0.000 0.770 58 L CB -0.624 41.481 42.059 0.077 0.000 0.914 58 L HN 0.189 nan 8.230 nan 0.000 0.439 59 D N 0.279 120.753 120.400 0.123 0.000 2.190 59 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 59 D C 1.998 178.294 176.300 -0.006 0.000 0.992 59 D CA 1.067 55.102 54.000 0.057 0.000 0.854 59 D CB -0.048 40.772 40.800 0.032 0.000 0.936 59 D HN 0.537 nan 8.370 nan 0.000 0.462 60 Q N -0.797 118.953 119.800 -0.083 0.000 2.491 60 Q HA -0.050 4.290 4.340 -0.000 0.000 0.214 60 Q C 0.173 175.803 176.000 -0.616 0.000 0.970 60 Q CA 0.515 56.119 55.803 -0.333 0.000 0.960 60 Q CB -0.301 28.137 28.738 -0.499 0.000 0.996 60 Q HN 0.267 nan 8.270 nan 0.000 0.524 61 F N 0.458 120.345 119.950 -0.104 0.000 2.817 61 F HA 0.310 4.837 4.527 0.000 0.000 0.319 61 F C -0.497 175.254 175.800 -0.083 0.000 1.136 61 F CA -1.001 56.925 58.000 -0.124 0.000 1.177 61 F CB 0.247 39.121 39.000 -0.210 0.000 1.088 61 F HN 0.062 nan 8.300 nan 0.000 0.520 62 N N 1.264 119.999 118.700 0.059 0.000 2.686 62 N HA -0.163 4.577 4.740 -0.000 0.000 0.261 62 N C -2.620 172.919 175.510 0.050 0.000 1.001 62 N CA -0.284 52.789 53.050 0.037 0.000 0.764 62 N CB -0.882 37.614 38.487 0.015 0.000 0.898 62 N HN 0.168 nan 8.380 nan 0.000 0.544 63 P HA 0.051 nan 4.420 nan 0.000 0.271 63 P C 0.136 177.454 177.300 0.031 0.000 1.233 63 P CA 0.166 63.291 63.100 0.043 0.000 0.789 63 P CB 0.923 32.652 31.700 0.047 0.000 0.951 64 T N 0.104 114.675 114.554 0.028 0.000 2.952 64 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 64 T C -0.416 174.300 174.700 0.027 0.000 1.024 64 T CA -0.334 61.781 62.100 0.025 0.000 1.029 64 T CB 0.668 69.551 68.868 0.025 0.000 1.094 64 T HN 0.570 nan 8.240 nan 0.000 0.515 65 S N 2.638 118.351 115.700 0.022 0.000 2.541 65 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 65 S C -1.179 173.432 174.600 0.018 0.000 1.112 65 S CA -0.761 57.451 58.200 0.020 0.000 0.925 65 S CB 0.729 63.937 63.200 0.014 0.000 1.067 65 S HN 0.903 nan 8.310 nan 0.000 0.479 66 L N -1.322 119.912 121.223 0.019 0.000 3.020 66 L HA 0.700 5.040 4.340 -0.000 0.000 0.273 66 L C -3.264 173.611 176.870 0.009 0.000 1.018 66 L CA -2.226 52.626 54.840 0.020 0.000 0.950 66 L CB 0.761 42.847 42.059 0.045 0.000 1.510 66 L HN 0.373 nan 8.230 nan 0.000 0.404 67 P HA 0.278 nan 4.420 nan 0.000 0.264 67 P C -0.373 176.906 177.300 -0.036 0.000 1.183 67 P CA 0.422 63.508 63.100 -0.023 0.000 0.763 67 P CB 0.937 32.626 31.700 -0.018 0.000 0.807 68 G N 0.794 109.554 108.800 -0.066 0.000 3.262 68 G HA2 0.682 4.642 3.960 -0.000 0.000 0.229 68 G HA3 0.682 4.642 3.960 -0.000 0.000 0.229 68 G C -0.391 174.435 174.900 -0.125 0.000 1.280 68 G CA -0.719 44.323 45.100 -0.096 0.000 0.951 68 G HN 0.758 nan 8.290 nan 0.000 0.589 69 G N -1.283 107.446 108.800 -0.119 0.000 3.409 69 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 69 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 69 G C 0.746 175.589 174.900 -0.095 0.000 1.017 69 G CA 0.668 45.711 45.100 -0.095 0.000 0.854 69 G HN 1.534 nan 8.290 nan 0.000 0.508 70 S N 1.875 117.556 115.700 -0.032 0.000 2.392 70 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 70 S C 2.978 177.622 174.600 0.074 0.000 1.041 70 S CA 2.928 61.156 58.200 0.047 0.000 1.100 70 S CB -0.386 62.954 63.200 0.234 0.000 1.029 70 S HN 2.221 nan 8.310 nan 0.000 0.424 71 A N 1.080 124.005 122.820 0.175 0.000 1.933 71 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 71 A C 2.164 179.853 177.584 0.174 0.000 1.175 71 A CA 1.690 53.908 52.037 0.300 0.000 0.628 71 A CB -0.888 18.293 19.000 0.300 0.000 0.814 71 A HN 0.552 nan 8.150 nan 0.000 0.444 72 L N 0.635 121.868 121.223 0.017 0.000 2.042 72 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 72 L C 1.917 178.671 176.870 -0.193 0.000 1.076 72 L CA 2.100 56.770 54.840 -0.283 0.000 0.749 72 L CB -1.071 40.747 42.059 -0.402 0.000 0.893 72 L HN 0.364 nan 8.230 nan 0.000 0.432 73 N N -0.879 117.677 118.700 -0.240 0.000 2.084 73 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 73 N C 1.884 177.342 175.510 -0.086 0.000 1.030 73 N CA 1.538 54.349 53.050 -0.398 0.000 0.849 73 N CB -0.346 37.638 38.487 -0.838 0.000 1.012 73 N HN 0.326 nan 8.380 nan 0.000 0.423 74 S N 0.741 116.419 115.700 -0.037 0.000 2.353 74 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 74 S C 2.297 176.907 174.600 0.017 0.000 1.035 74 S CA 1.649 59.849 58.200 0.001 0.000 1.025 74 S CB -0.609 62.551 63.200 -0.067 0.000 0.902 74 S HN 0.385 nan 8.310 nan 0.000 0.440 75 V N 0.944 120.882 119.914 0.040 0.000 2.594 75 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 75 V C 2.097 178.219 176.094 0.047 0.000 1.069 75 V CA 1.455 63.788 62.300 0.054 0.000 1.082 75 V CB -0.807 31.077 31.823 0.101 0.000 0.680 75 V HN 0.293 nan 8.190 nan 0.000 0.469 76 R N 0.232 120.757 120.500 0.042 0.000 2.073 76 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 76 R C 2.416 178.782 176.300 0.111 0.000 1.134 76 R CA 1.697 57.839 56.100 0.070 0.000 0.952 76 R CB -0.676 29.674 30.300 0.083 0.000 0.850 76 R HN 0.534 nan 8.270 nan 0.000 0.433 77 V N 0.825 120.843 119.914 0.173 0.000 2.407 77 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 77 V C 2.436 178.573 176.094 0.071 0.000 1.055 77 V CA 1.538 63.952 62.300 0.190 0.000 1.049 77 V CB -0.327 31.618 31.823 0.203 0.000 0.662 77 V HN 0.109 nan 8.190 nan 0.000 0.455 78 V N -0.539 119.408 119.914 0.056 0.000 2.220 78 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 78 V C 2.476 178.590 176.094 0.034 0.000 1.049 78 V CA 2.281 64.611 62.300 0.050 0.000 1.003 78 V CB -0.862 30.998 31.823 0.063 0.000 0.634 78 V HN 0.487 nan 8.190 nan 0.000 0.444 79 Q N 0.690 120.514 119.800 0.040 0.000 2.062 79 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 79 Q C 2.188 178.190 176.000 0.004 0.000 0.996 79 Q CA 2.511 58.333 55.803 0.031 0.000 0.859 79 Q CB -0.637 28.123 28.738 0.036 0.000 0.920 79 Q HN 0.625 nan 8.270 nan 0.000 0.415 80 K N -0.560 119.836 120.400 -0.007 0.000 2.044 80 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 80 K C 2.037 178.593 176.600 -0.073 0.000 1.049 80 K CA 1.635 57.901 56.287 -0.035 0.000 0.927 80 K CB -0.295 32.181 32.500 -0.040 0.000 0.713 80 K HN 0.309 nan 8.250 nan 0.000 0.443 81 L N -0.066 121.069 121.223 -0.146 0.000 2.156 81 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 81 L C 1.962 178.741 176.870 -0.152 0.000 1.095 81 L CA 0.225 54.857 54.840 -0.346 0.000 0.770 81 L CB -0.340 41.109 42.059 -1.016 0.000 0.914 81 L HN 0.167 nan 8.230 nan 0.000 0.439 82 L N -0.568 120.648 121.223 -0.013 0.000 2.240 82 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 82 L C 1.818 178.713 176.870 0.042 0.000 1.106 82 L CA 1.177 56.065 54.840 0.081 0.000 0.793 82 L CB -0.860 41.260 42.059 0.102 0.000 0.927 82 L HN 0.305 nan 8.230 nan 0.000 0.446 83 R N -1.576 118.932 120.500 0.012 0.000 1.242 83 R HA -0.262 4.078 4.340 -0.000 0.000 0.031 83 R C 0.624 176.933 176.300 0.015 0.000 0.958 83 R CA 1.737 57.842 56.100 0.008 0.000 1.982 83 R CB -1.508 28.797 30.300 0.008 0.000 0.179 83 R HN 0.202 nan 8.270 nan 0.000 0.729 84 K N 3.917 124.330 120.400 0.022 0.000 2.527 84 K HA 0.064 4.384 4.320 -0.000 0.000 0.278 84 K C -2.267 174.347 176.600 0.023 0.000 0.981 84 K CA -0.531 55.769 56.287 0.021 0.000 1.009 84 K CB 0.067 32.579 32.500 0.020 0.000 0.895 84 K HN 0.141 nan 8.250 nan 0.000 0.493 85 P HA 0.012 nan 4.420 nan 0.000 0.268 85 P C 0.281 177.598 177.300 0.027 0.000 1.205 85 P CA 0.284 63.401 63.100 0.029 0.000 0.771 85 P CB 0.742 32.460 31.700 0.029 0.000 0.858 86 G N 2.562 111.384 108.800 0.038 0.000 2.203 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 86 G C 1.161 176.071 174.900 0.016 0.000 1.012 86 G CA 0.506 45.621 45.100 0.025 0.000 0.749 86 G HN 0.468 nan 8.290 nan 0.000 0.512 87 S N -0.652 115.067 115.700 0.031 0.000 2.447 87 S HA 0.392 4.862 4.470 -0.000 0.000 0.233 87 S C 1.272 175.899 174.600 0.046 0.000 1.006 87 S CA 1.303 59.523 58.200 0.034 0.000 0.957 87 S CB 0.113 63.339 63.200 0.044 0.000 0.773 87 S HN 1.740 nan 8.310 nan 0.000 0.507 88 A N 0.718 123.574 122.820 0.061 0.000 2.353 88 A HA 0.690 5.010 4.320 -0.000 0.000 0.299 88 A C -0.005 177.655 177.584 0.127 0.000 1.089 88 A CA -0.451 51.639 52.037 0.089 0.000 0.736 88 A CB 1.203 20.253 19.000 0.083 0.000 1.195 88 A HN 0.271 nan 8.150 nan 0.000 0.447 89 G N 0.189 109.102 108.800 0.188 0.000 2.389 89 G HA2 0.578 4.538 3.960 -0.000 0.000 0.328 89 G HA3 0.578 4.538 3.960 -0.000 0.000 0.328 89 G C -1.225 173.869 174.900 0.324 0.000 1.133 89 G CA -0.474 44.820 45.100 0.323 0.000 0.891 89 G HN 0.999 nan 8.290 nan 0.000 0.485 90 Y N 0.850 121.263 120.300 0.188 0.000 2.513 90 Y HA 0.676 5.226 4.550 -0.000 0.000 0.340 90 Y C -0.760 174.976 175.900 -0.273 0.000 1.055 90 Y CA -1.150 56.852 58.100 -0.162 0.000 1.020 90 Y CB 1.950 40.291 38.460 -0.198 0.000 1.301 90 Y HN 0.489 nan 8.280 nan 0.000 0.453 91 M N 4.615 123.676 119.600 -0.899 0.000 2.591 91 M HA 0.811 5.291 4.480 -0.000 0.000 0.306 91 M C -0.384 175.073 176.300 -1.403 0.000 1.190 91 M CA -0.742 54.086 55.300 -0.787 0.000 0.889 91 M CB 2.598 35.098 32.600 -0.166 0.000 1.728 91 M HN 0.912 nan 8.290 nan 0.000 0.458 92 G N 0.815 108.884 108.800 -1.219 0.000 2.320 92 G HA2 0.642 4.602 3.960 -0.000 0.000 0.296 92 G HA3 0.642 4.602 3.960 -0.000 0.000 0.296 92 G C -2.453 172.168 174.900 -0.465 0.000 1.306 92 G CA -0.479 43.833 45.100 -1.313 0.000 0.836 92 G HN 0.871 nan 8.290 nan 0.000 0.517 93 A N 0.175 122.898 122.820 -0.161 0.000 2.319 93 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 93 A C 0.120 177.790 177.584 0.143 0.000 1.152 93 A CA -0.602 51.517 52.037 0.137 0.000 0.783 93 A CB 0.287 19.395 19.000 0.180 0.000 1.184 93 A HN 1.590 nan 8.150 nan 0.000 0.474 94 I N 0.351 121.009 120.570 0.147 0.000 2.947 94 I HA 0.904 5.074 4.170 -0.000 0.000 0.314 94 I C 0.620 176.736 176.117 -0.002 0.000 1.028 94 I CA -1.004 60.302 61.300 0.009 0.000 1.077 94 I CB 1.571 39.471 38.000 -0.166 0.000 1.274 94 I HN 0.542 nan 8.210 nan 0.000 0.485 95 G N 1.028 109.809 108.800 -0.031 0.000 2.557 95 G HA2 0.267 4.227 3.960 -0.000 0.000 0.292 95 G HA3 0.267 4.227 3.960 -0.000 0.000 0.292 95 G C -0.458 174.427 174.900 -0.026 0.000 1.237 95 G CA -0.274 44.815 45.100 -0.018 0.000 0.978 95 G HN 0.875 nan 8.290 nan 0.000 0.498 96 D N -0.625 119.767 120.400 -0.015 0.000 2.894 96 D HA 0.176 4.816 4.640 -0.000 0.000 0.248 96 D C -0.502 175.786 176.300 -0.020 0.000 1.291 96 D CA -0.612 53.379 54.000 -0.015 0.000 0.840 96 D CB 0.067 40.865 40.800 -0.003 0.000 1.044 96 D HN 0.284 nan 8.370 nan 0.000 0.484 97 D N -2.039 118.342 120.400 -0.031 0.000 2.450 97 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 97 D C -1.947 174.328 176.300 -0.041 0.000 1.020 97 D CA -2.159 51.823 54.000 -0.030 0.000 1.010 97 D CB 0.576 41.358 40.800 -0.030 0.000 1.342 97 D HN -0.268 nan 8.370 nan 0.000 0.530 98 P HA -0.155 nan 4.420 nan 0.000 0.216 98 P C 1.440 178.708 177.300 -0.053 0.000 1.153 98 P CA 1.397 64.474 63.100 -0.039 0.000 0.858 98 P CB 0.220 31.903 31.700 -0.029 0.000 0.789 99 R N -0.493 119.975 120.500 -0.053 0.000 2.112 99 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 99 R C 2.410 178.654 176.300 -0.094 0.000 1.137 99 R CA 2.144 58.205 56.100 -0.065 0.000 0.944 99 R CB -1.313 28.950 30.300 -0.061 0.000 0.857 99 R HN 0.209 nan 8.270 nan 0.000 0.435 100 G N -0.315 108.421 108.800 -0.106 0.000 2.448 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 100 G C 1.290 176.076 174.900 -0.190 0.000 1.127 100 G CA 0.183 45.183 45.100 -0.166 0.000 0.766 100 G HN 0.266 nan 8.290 nan 0.000 0.552 101 Q N 0.083 119.809 119.800 -0.124 0.000 2.083 101 Q HA 0.017 4.357 4.340 -0.000 0.000 0.198 101 Q C 2.940 178.876 176.000 -0.107 0.000 0.969 101 Q CA 0.631 56.369 55.803 -0.109 0.000 0.838 101 Q CB -0.589 28.108 28.738 -0.068 0.000 0.900 101 Q HN 0.374 nan 8.270 nan 0.000 0.436 102 V N 1.234 121.093 119.914 -0.092 0.000 2.261 102 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 102 V C 2.461 178.498 176.094 -0.095 0.000 1.047 102 V CA 1.500 63.755 62.300 -0.075 0.000 1.015 102 V CB -0.611 31.178 31.823 -0.056 0.000 0.642 102 V HN 0.308 nan 8.190 nan 0.000 0.446 103 L N 0.176 121.320 121.223 -0.132 0.000 2.013 103 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 103 L C 2.613 179.368 176.870 -0.192 0.000 1.073 103 L CA 2.601 57.347 54.840 -0.157 0.000 0.753 103 L CB -0.350 41.597 42.059 -0.186 0.000 0.890 103 L HN 0.376 nan 8.230 nan 0.000 0.432 104 K N -0.217 120.005 120.400 -0.298 0.000 2.057 104 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 104 K C 1.971 178.530 176.600 -0.068 0.000 1.049 104 K CA 1.691 57.821 56.287 -0.263 0.000 0.931 104 K CB -0.230 32.090 32.500 -0.300 0.000 0.714 104 K HN 0.327 nan 8.250 nan 0.000 0.440 105 E N 0.165 120.326 120.200 -0.064 0.000 2.085 105 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 105 E C 1.908 178.504 176.600 -0.008 0.000 0.994 105 E CA 1.067 57.453 56.400 -0.023 0.000 0.801 105 E CB -0.061 29.621 29.700 -0.029 0.000 0.743 105 E HN 0.246 nan 8.360 nan 0.000 0.453 106 L N 0.669 121.880 121.223 -0.021 0.000 1.990 106 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 106 L C 2.665 179.542 176.870 0.011 0.000 1.072 106 L CA 1.399 56.233 54.840 -0.009 0.000 0.755 106 L CB -1.638 40.409 42.059 -0.020 0.000 0.889 106 L HN 0.311 nan 8.230 nan 0.000 0.432 107 C N 0.084 119.402 119.300 0.030 0.000 2.393 107 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 107 C C 2.462 177.496 174.990 0.073 0.000 1.215 107 C CA 0.668 59.726 59.018 0.066 0.000 1.743 107 C CB -0.957 26.875 27.740 0.153 0.000 2.044 107 C HN 0.558 nan 8.230 nan 0.000 0.464 108 D N 0.713 121.163 120.400 0.083 0.000 2.116 108 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 108 D C 2.077 178.406 176.300 0.049 0.000 0.998 108 D CA 1.199 55.245 54.000 0.076 0.000 0.836 108 D CB -0.584 40.260 40.800 0.073 0.000 0.951 108 D HN 0.515 nan 8.370 nan 0.000 0.449 109 K N 0.341 120.760 120.400 0.031 0.000 2.218 109 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 109 K C 1.875 178.484 176.600 0.014 0.000 1.046 109 K CA 0.936 57.233 56.287 0.017 0.000 0.933 109 K CB -0.006 32.498 32.500 0.006 0.000 0.728 109 K HN 0.261 nan 8.250 nan 0.000 0.454 110 E N -1.299 118.913 120.200 0.020 0.000 2.299 110 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 110 E C 0.892 177.506 176.600 0.024 0.000 0.998 110 E CA 0.513 56.921 56.400 0.014 0.000 0.851 110 E CB 0.333 30.041 29.700 0.014 0.000 0.795 110 E HN 0.505 nan 8.360 nan 0.000 0.492 111 G N 1.035 109.859 108.800 0.039 0.000 2.157 111 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 111 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 111 G C 0.102 175.038 174.900 0.059 0.000 0.982 111 G CA -0.206 44.920 45.100 0.044 0.000 0.650 111 G HN 0.207 nan 8.290 nan 0.000 0.527 112 L N 1.247 122.512 121.223 0.070 0.000 2.416 112 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 112 L C 1.102 178.055 176.870 0.137 0.000 1.161 112 L CA 0.129 55.024 54.840 0.091 0.000 0.845 112 L CB 1.018 43.129 42.059 0.087 0.000 1.119 112 L HN 0.404 nan 8.230 nan 0.000 0.464 113 A N 3.272 126.186 122.820 0.158 0.000 2.320 113 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 113 A C -0.032 177.806 177.584 0.424 0.000 1.181 113 A CA -0.194 51.983 52.037 0.233 0.000 0.831 113 A CB 0.401 19.457 19.000 0.094 0.000 1.102 113 A HN 0.733 nan 8.150 nan 0.000 0.513 114 T N 0.013 114.838 114.554 0.452 0.000 2.883 114 T HA 0.717 5.067 4.350 -0.000 0.000 0.301 114 T C -0.748 174.053 174.700 0.168 0.000 1.158 114 T CA -0.880 61.411 62.100 0.319 0.000 1.007 114 T CB 1.645 70.599 68.868 0.144 0.000 1.186 114 T HN 0.561 nan 8.240 nan 0.000 0.499 115 R N 1.593 121.985 120.500 -0.180 0.000 2.680 115 R HA 0.363 4.703 4.340 -0.000 0.000 0.278 115 R C -1.633 174.570 176.300 -0.162 0.000 1.582 115 R CA -0.521 55.439 56.100 -0.234 0.000 1.177 115 R CB 0.545 30.435 30.300 -0.683 0.000 1.232 115 R HN 0.652 nan 8.270 nan 0.000 0.528 116 F N 3.178 123.131 119.950 0.005 0.000 2.396 116 F HA 0.340 4.867 4.527 0.000 0.000 0.343 116 F C 1.041 176.861 175.800 0.035 0.000 1.104 116 F CA -0.452 57.561 58.000 0.020 0.000 1.161 116 F CB 1.383 40.403 39.000 0.033 0.000 1.146 116 F HN 0.267 nan 8.300 nan 0.000 0.522 117 M N 4.503 124.259 119.600 0.261 0.000 2.233 117 M HA 0.613 5.093 4.480 -0.000 0.000 0.355 117 M C -1.747 174.661 176.300 0.180 0.000 1.191 117 M CA -0.423 55.000 55.300 0.204 0.000 1.101 117 M CB 1.087 33.839 32.600 0.253 0.000 1.592 117 M HN 0.284 nan 8.290 nan 0.000 0.461 118 V N 4.660 124.645 119.914 0.118 0.000 2.435 118 V HA 0.638 4.758 4.120 -0.000 0.000 0.290 118 V C 0.138 176.269 176.094 0.062 0.000 1.030 118 V CA -0.767 61.580 62.300 0.078 0.000 0.881 118 V CB 1.210 33.061 31.823 0.048 0.000 0.983 118 V HN 0.957 nan 8.190 nan 0.000 0.445 119 A N 7.495 130.346 122.820 0.052 0.000 2.621 119 A HA 0.691 5.011 4.320 -0.000 0.000 0.329 119 A C -2.408 175.190 177.584 0.023 0.000 1.458 119 A CA -1.611 50.449 52.037 0.039 0.000 1.052 119 A CB -0.219 18.805 19.000 0.039 0.000 1.142 119 A HN 0.639 nan 8.150 nan 0.000 0.523 120 P HA 0.164 nan 4.420 nan 0.000 0.265 120 P C 1.124 178.431 177.300 0.011 0.000 1.187 120 P CA 1.672 64.780 63.100 0.013 0.000 0.766 120 P CB 0.537 32.245 31.700 0.013 0.000 0.820 121 G N 0.871 109.675 108.800 0.008 0.000 2.166 121 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 121 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 121 G C -0.097 174.809 174.900 0.010 0.000 0.986 121 G CA -0.011 45.094 45.100 0.008 0.000 0.683 121 G HN 0.640 nan 8.290 nan 0.000 0.527 122 Q N 0.033 119.838 119.800 0.009 0.000 2.345 122 Q HA 0.593 4.933 4.340 -0.000 0.000 0.268 122 Q C 0.041 176.043 176.000 0.004 0.000 1.054 122 Q CA -0.193 55.615 55.803 0.010 0.000 0.835 122 Q CB 1.957 30.701 28.738 0.009 0.000 1.339 122 Q HN 0.503 nan 8.270 nan 0.000 0.447 123 S N 0.454 116.160 115.700 0.009 0.000 2.554 123 S HA 0.343 4.813 4.470 -0.000 0.000 0.278 123 S C 0.161 174.753 174.600 -0.013 0.000 1.242 123 S CA -0.730 57.469 58.200 -0.001 0.000 1.051 123 S CB 1.242 64.448 63.200 0.011 0.000 0.986 123 S HN 0.466 nan 8.310 nan 0.000 0.502 124 T N 2.826 117.361 114.554 -0.032 0.000 2.937 124 T HA 0.348 4.698 4.350 -0.000 0.000 0.316 124 T C 1.083 175.755 174.700 -0.048 0.000 1.079 124 T CA 0.448 62.521 62.100 -0.045 0.000 1.131 124 T CB 0.020 68.848 68.868 -0.066 0.000 1.000 124 T HN 0.911 nan 8.240 nan 0.000 0.549 125 G N 0.985 109.752 108.800 -0.056 0.000 2.544 125 G HA2 0.433 4.393 3.960 -0.000 0.000 0.242 125 G HA3 0.433 4.393 3.960 -0.000 0.000 0.242 125 G C -0.206 174.643 174.900 -0.084 0.000 1.247 125 G CA -0.225 44.831 45.100 -0.073 0.000 0.840 125 G HN 0.730 nan 8.290 nan 0.000 0.578 126 T N -0.552 113.932 114.554 -0.117 0.000 2.912 126 T HA 0.439 4.789 4.350 -0.000 0.000 0.299 126 T C -0.976 173.673 174.700 -0.085 0.000 1.052 126 T CA -0.565 61.443 62.100 -0.154 0.000 0.996 126 T CB 1.140 69.808 68.868 -0.334 0.000 1.070 126 T HN 0.777 nan 8.240 nan 0.000 0.465 127 C N 4.311 123.626 119.300 0.025 0.000 2.408 127 C HA 0.878 5.338 4.460 -0.000 0.000 0.321 127 C C 0.224 175.334 174.990 0.201 0.000 1.245 127 C CA -0.446 58.649 59.018 0.128 0.000 1.523 127 C CB -0.352 27.414 27.740 0.043 0.000 2.178 127 C HN 1.042 nan 8.230 nan 0.000 0.488 128 A N 5.579 128.563 122.820 0.272 0.000 2.294 128 A HA 0.590 4.910 4.320 -0.000 0.000 0.316 128 A C -0.416 177.207 177.584 0.065 0.000 1.359 128 A CA -0.225 51.896 52.037 0.141 0.000 0.956 128 A CB 0.223 19.200 19.000 -0.038 0.000 1.155 128 A HN 0.943 nan 8.150 nan 0.000 0.544 129 V N 5.040 124.986 119.914 0.052 0.000 2.334 129 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 129 V C -0.095 176.009 176.094 0.017 0.000 1.040 129 V CA -0.008 62.316 62.300 0.040 0.000 0.866 129 V CB 0.279 32.130 31.823 0.045 0.000 1.019 129 V HN 0.709 nan 8.190 nan 0.000 0.468 130 L N 6.521 127.754 121.223 0.018 0.000 2.264 130 L HA 0.561 4.901 4.340 -0.000 0.000 0.289 130 L C -0.248 176.624 176.870 0.005 0.000 1.044 130 L CA -0.058 54.782 54.840 0.001 0.000 0.807 130 L CB 1.099 43.178 42.059 0.034 0.000 1.192 130 L HN 0.450 nan 8.230 nan 0.000 0.425 131 I N 3.474 124.032 120.570 -0.020 0.000 2.355 131 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 131 I C -0.498 175.612 176.117 -0.011 0.000 0.999 131 I CA -0.221 61.078 61.300 -0.002 0.000 1.163 131 I CB 1.541 39.546 38.000 0.007 0.000 1.316 131 I HN 0.604 nan 8.210 nan 0.000 0.454 132 N N 5.036 123.741 118.700 0.009 0.000 2.500 132 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 132 N C -0.313 175.210 175.510 0.021 0.000 1.092 132 N CA -0.067 52.990 53.050 0.012 0.000 0.890 132 N CB 1.160 39.659 38.487 0.020 0.000 1.466 132 N HN 0.594 nan 8.380 nan 0.000 0.507 133 E N 1.396 121.607 120.200 0.019 0.000 2.842 133 E HA -0.203 4.147 4.350 -0.000 0.000 0.353 133 E C -0.441 176.172 176.600 0.022 0.000 1.387 133 E CA 1.521 57.933 56.400 0.020 0.000 1.150 133 E CB -0.714 29.000 29.700 0.023 0.000 1.709 133 E HN 0.608 nan 8.360 nan 0.000 0.544 134 K N 0.338 120.754 120.400 0.026 0.000 2.558 134 K HA 0.218 4.538 4.320 -0.000 0.000 0.215 134 K C -0.347 176.276 176.600 0.039 0.000 1.298 134 K CA 0.028 56.333 56.287 0.031 0.000 1.008 134 K CB 0.947 33.465 32.500 0.029 0.000 1.073 134 K HN 0.165 nan 8.250 nan 0.000 0.606 135 E N 2.335 122.557 120.200 0.037 0.000 2.373 135 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 135 E C 0.263 176.890 176.600 0.044 0.000 1.073 135 E CA -0.095 56.331 56.400 0.043 0.000 0.894 135 E CB 1.069 30.793 29.700 0.041 0.000 1.008 135 E HN 0.147 nan 8.360 nan 0.000 0.420 136 R N -0.619 119.913 120.500 0.052 0.000 2.514 136 R HA 0.576 4.916 4.340 -0.000 0.000 0.301 136 R C -0.880 175.454 176.300 0.056 0.000 0.962 136 R CA -0.651 55.481 56.100 0.054 0.000 0.882 136 R CB 1.097 31.436 30.300 0.066 0.000 1.143 136 R HN 0.135 nan 8.270 nan 0.000 0.452 137 T N 4.735 119.320 114.554 0.051 0.000 2.815 137 T HA 0.345 4.695 4.350 -0.000 0.000 0.289 137 T C -0.321 174.411 174.700 0.053 0.000 1.000 137 T CA -0.687 61.444 62.100 0.052 0.000 0.958 137 T CB 0.800 69.695 68.868 0.045 0.000 0.944 137 T HN 0.367 nan 8.240 nan 0.000 0.442 138 L N 2.636 123.901 121.223 0.070 0.000 2.264 138 L HA 0.559 4.899 4.340 -0.000 0.000 0.289 138 L C -0.046 176.867 176.870 0.071 0.000 1.044 138 L CA -0.779 54.106 54.840 0.074 0.000 0.807 138 L CB 1.109 43.227 42.059 0.099 0.000 1.192 138 L HN 0.667 nan 8.230 nan 0.000 0.425 139 C N 3.087 122.425 119.300 0.062 0.000 2.344 139 C HA 0.670 5.130 4.460 -0.000 0.000 0.326 139 C C 0.265 175.354 174.990 0.164 0.000 1.201 139 C CA -0.081 58.972 59.018 0.059 0.000 1.410 139 C CB 0.724 28.439 27.740 -0.042 0.000 2.070 139 C HN 0.863 nan 8.230 nan 0.000 0.445 140 T N 4.333 118.980 114.554 0.155 0.000 2.912 140 T HA 0.467 4.817 4.350 -0.000 0.000 0.288 140 T C -0.869 173.956 174.700 0.209 0.000 1.030 140 T CA -0.204 62.000 62.100 0.172 0.000 1.020 140 T CB 1.152 70.041 68.868 0.035 0.000 1.056 140 T HN 0.736 nan 8.240 nan 0.000 0.480 141 H N 3.062 122.148 119.070 0.026 0.000 2.716 141 H HA 0.304 4.860 4.556 -0.000 0.000 0.260 141 H C 0.649 175.927 175.328 -0.082 0.000 1.280 141 H CA -0.293 55.730 56.048 -0.041 0.000 1.506 141 H CB 0.432 30.108 29.762 -0.144 0.000 1.514 141 H HN 0.511 nan 8.280 nan 0.000 0.502 142 L N 3.350 124.399 121.223 -0.289 0.000 2.051 142 L HA -0.217 4.123 4.340 -0.000 0.000 0.214 142 L C 1.883 178.601 176.870 -0.253 0.000 1.076 142 L CA 1.735 56.445 54.840 -0.217 0.000 0.758 142 L CB -0.490 41.488 42.059 -0.136 0.000 0.890 142 L HN 0.912 nan 8.230 nan 0.000 0.433 143 G N -0.972 107.557 108.800 -0.453 0.000 2.596 143 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.295 143 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.295 143 G C 0.977 175.812 174.900 -0.108 0.000 1.240 143 G CA 0.891 45.843 45.100 -0.246 0.000 0.985 143 G HN 0.509 nan 8.290 nan 0.000 0.555 144 A N -1.180 121.611 122.820 -0.048 0.000 1.971 144 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 144 A C 2.774 180.364 177.584 0.010 0.000 1.182 144 A CA 3.335 55.368 52.037 -0.007 0.000 0.649 144 A CB -1.340 17.664 19.000 0.007 0.000 0.818 144 A HN 1.629 nan 8.150 nan 0.000 0.458 145 C N -1.261 118.034 119.300 -0.008 0.000 2.392 145 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 145 C C 2.759 177.774 174.990 0.041 0.000 1.212 145 C CA 0.853 59.877 59.018 0.010 0.000 1.791 145 C CB -1.821 25.907 27.740 -0.020 0.000 2.063 145 C HN 0.756 nan 8.230 nan 0.000 0.481 146 G N -0.921 107.886 108.800 0.011 0.000 2.776 146 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.209 146 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.209 146 G C 1.544 176.466 174.900 0.036 0.000 1.145 146 G CA 0.843 45.955 45.100 0.020 0.000 0.791 146 G HN 0.582 nan 8.290 nan 0.000 0.530 147 S N -0.254 115.482 115.700 0.059 0.000 2.556 147 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 147 S C 0.299 174.961 174.600 0.105 0.000 0.970 147 S CA -0.894 57.341 58.200 0.058 0.000 0.912 147 S CB -0.004 63.223 63.200 0.045 0.000 0.790 147 S HN 0.304 nan 8.310 nan 0.000 0.504 148 F N 4.070 123.999 119.950 -0.035 0.000 2.623 148 F HA 0.243 4.770 4.527 -0.000 0.000 0.383 148 F C 0.294 176.056 175.800 -0.062 0.000 1.077 148 F CA -0.018 57.953 58.000 -0.049 0.000 1.268 148 F CB 0.220 39.178 39.000 -0.069 0.000 1.053 148 F HN -0.107 nan 8.300 nan 0.000 0.571 149 R N 6.027 126.100 120.500 -0.713 0.000 2.533 149 R HA 0.346 4.686 4.340 -0.000 0.000 0.288 149 R C -1.368 174.321 176.300 -1.019 0.000 1.039 149 R CA -1.243 54.448 56.100 -0.680 0.000 0.909 149 R CB 1.310 31.432 30.300 -0.296 0.000 1.195 149 R HN 0.715 nan 8.270 nan 0.000 0.438 150 I N 5.446 125.480 120.570 -0.893 0.000 2.436 150 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 150 I C -1.686 174.289 176.117 -0.238 0.000 1.083 150 I CA -1.368 59.549 61.300 -0.638 0.000 1.372 150 I CB 0.658 38.282 38.000 -0.627 0.000 1.408 150 I HN 0.450 nan 8.210 nan 0.000 0.516 151 P HA 0.021 nan 4.420 nan 0.000 0.269 151 P C 0.424 177.793 177.300 0.114 0.000 1.209 151 P CA -0.077 63.033 63.100 0.016 0.000 0.776 151 P CB 0.794 32.512 31.700 0.030 0.000 0.876 152 E N 2.023 122.250 120.200 0.044 0.000 2.197 152 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 152 E C 0.753 177.354 176.600 0.003 0.000 1.029 152 E CA 2.153 58.570 56.400 0.027 0.000 0.828 152 E CB -0.150 29.549 29.700 -0.002 0.000 0.737 152 E HN 0.633 nan 8.360 nan 0.000 0.464 153 N N -0.024 118.678 118.700 0.004 0.000 2.251 153 N HA -0.043 4.697 4.740 -0.000 0.000 0.217 153 N C 1.368 176.852 175.510 -0.042 0.000 1.124 153 N CA -0.109 52.910 53.050 -0.052 0.000 0.843 153 N CB -0.722 37.768 38.487 0.005 0.000 1.024 153 N HN 0.341 nan 8.380 nan 0.000 0.501 154 W N 1.304 122.557 121.300 -0.079 0.000 2.318 154 W HA -0.244 4.416 4.660 -0.000 0.000 0.313 154 W C 1.159 177.580 176.519 -0.163 0.000 1.221 154 W CA 1.923 59.223 57.345 -0.075 0.000 1.266 154 W CB -1.428 27.992 29.460 -0.066 0.000 1.150 154 W HN 0.202 nan 8.180 nan 0.000 0.496 155 T N -0.399 113.254 114.554 -1.502 0.000 2.849 155 T HA -0.198 4.152 4.350 -0.000 0.000 0.270 155 T C 1.603 175.944 174.700 -0.598 0.000 1.066 155 T CA 2.475 63.651 62.100 -1.539 0.000 1.130 155 T CB -0.961 66.833 68.868 -1.789 0.000 0.864 155 T HN 0.192 nan 8.240 nan 0.000 0.481 156 T N 0.800 115.145 114.554 -0.348 0.000 2.896 156 T HA 0.125 4.475 4.350 -0.000 0.000 0.263 156 T C 1.258 175.948 174.700 -0.017 0.000 1.050 156 T CA 0.902 62.919 62.100 -0.139 0.000 1.140 156 T CB -0.481 68.338 68.868 -0.082 0.000 0.877 156 T HN 0.477 nan 8.240 nan 0.000 0.457 157 F N 2.431 122.321 119.950 -0.100 0.000 2.163 157 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 157 F C 2.086 177.893 175.800 0.012 0.000 1.094 157 F CA 0.864 58.866 58.000 0.004 0.000 1.290 157 F CB -0.302 38.752 39.000 0.088 0.000 1.017 157 F HN 0.113 nan 8.300 nan 0.000 0.483 158 A N -0.224 122.555 122.820 -0.069 0.000 2.411 158 A HA 0.251 4.571 4.320 -0.000 0.000 0.251 158 A C 0.993 178.537 177.584 -0.067 0.000 1.317 158 A CA 0.047 51.988 52.037 -0.159 0.000 0.904 158 A CB -1.043 17.695 19.000 -0.436 0.000 0.993 158 A HN 0.171 nan 8.150 nan 0.000 0.504 159 S N 0.008 115.655 115.700 -0.088 0.000 2.555 159 S HA 0.386 4.856 4.470 -0.000 0.000 0.293 159 S C 1.470 176.071 174.600 0.002 0.000 1.248 159 S CA 1.218 59.402 58.200 -0.027 0.000 1.096 159 S CB 0.013 63.186 63.200 -0.046 0.000 0.881 159 S HN 1.615 nan 8.310 nan 0.000 0.498 160 G N 2.806 111.643 108.800 0.061 0.000 2.213 160 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.226 160 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.226 160 G C 0.174 175.093 174.900 0.032 0.000 0.992 160 G CA -0.097 45.028 45.100 0.041 0.000 0.632 160 G HN 1.220 nan 8.290 nan 0.000 0.511 161 A N -0.156 122.674 122.820 0.017 0.000 2.388 161 A HA 0.771 5.091 4.320 -0.000 0.000 0.257 161 A C 1.147 178.644 177.584 -0.145 0.000 1.095 161 A CA 0.405 52.366 52.037 -0.128 0.000 0.791 161 A CB 0.543 19.368 19.000 -0.291 0.000 1.029 161 A HN 0.774 nan 8.150 nan 0.000 0.489 162 L N 1.971 123.126 121.223 -0.114 0.000 2.664 162 L HA 0.318 4.658 4.340 -0.000 0.000 0.233 162 L C -0.246 176.643 176.870 0.031 0.000 1.113 162 L CA 0.442 55.305 54.840 0.038 0.000 0.896 162 L CB 0.058 42.155 42.059 0.062 0.000 1.163 162 L HN 0.599 nan 8.230 nan 0.000 0.497 163 I N -0.383 120.080 120.570 -0.178 0.000 2.410 163 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 163 I C -1.142 174.893 176.117 -0.138 0.000 1.009 163 I CA -0.380 60.911 61.300 -0.014 0.000 1.111 163 I CB 1.366 39.402 38.000 0.059 0.000 1.262 163 I HN -0.170 nan 8.210 nan 0.000 0.443 164 F N 6.095 126.291 119.950 0.409 0.000 2.458 164 F HA 0.484 5.011 4.527 -0.000 0.000 0.336 164 F C -0.401 175.684 175.800 0.474 0.000 1.114 164 F CA -0.719 57.611 58.000 0.550 0.000 0.987 164 F CB 1.483 40.891 39.000 0.680 0.000 1.130 164 F HN 0.303 nan 8.300 nan 0.000 0.458 165 Y N 2.264 122.784 120.300 0.367 0.000 2.499 165 Y HA 0.837 5.387 4.550 -0.000 0.000 0.347 165 Y C -1.234 174.759 175.900 0.155 0.000 0.987 165 Y CA -1.587 56.599 58.100 0.143 0.000 1.044 165 Y CB 1.871 40.389 38.460 0.098 0.000 1.245 165 Y HN 0.739 nan 8.280 nan 0.000 0.461 166 A N 2.657 125.131 122.820 -0.578 0.000 2.566 166 A HA 0.626 4.946 4.320 -0.000 0.000 0.297 166 A C -0.881 176.310 177.584 -0.656 0.000 1.059 166 A CA -0.324 51.448 52.037 -0.441 0.000 0.691 166 A CB 0.784 19.848 19.000 0.106 0.000 1.282 166 A HN 0.877 nan 8.150 nan 0.000 0.401 167 T N -0.607 113.674 114.554 -0.455 0.000 2.934 167 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 167 T C 1.205 175.823 174.700 -0.137 0.000 1.005 167 T CA 0.083 62.006 62.100 -0.295 0.000 1.041 167 T CB 1.656 70.471 68.868 -0.089 0.000 1.042 167 T HN 1.662 nan 8.240 nan 0.000 0.505 168 A N 0.182 122.896 122.820 -0.177 0.000 2.067 168 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 168 A C 1.892 179.470 177.584 -0.010 0.000 1.158 168 A CA 0.733 52.703 52.037 -0.111 0.000 0.661 168 A CB -1.366 17.505 19.000 -0.214 0.000 0.801 168 A HN 0.957 nan 8.150 nan 0.000 0.452 169 Y N 0.941 121.214 120.300 -0.045 0.000 2.241 169 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 169 Y C 3.022 178.961 175.900 0.064 0.000 1.166 169 Y CA 1.473 59.583 58.100 0.018 0.000 1.203 169 Y CB -0.372 38.091 38.460 0.005 0.000 0.977 169 Y HN 0.558 nan 8.280 nan 0.000 0.529 170 T N -1.749 112.907 114.554 0.170 0.000 3.007 170 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 170 T C 1.519 176.239 174.700 0.035 0.000 1.107 170 T CA 0.925 63.078 62.100 0.089 0.000 1.118 170 T CB -0.696 68.195 68.868 0.037 0.000 0.889 170 T HN 0.359 nan 8.240 nan 0.000 0.506 171 L N 1.020 122.249 121.223 0.011 0.000 2.275 171 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 171 L C 2.908 179.513 176.870 -0.441 0.000 1.119 171 L CA 1.104 55.795 54.840 -0.249 0.000 0.790 171 L CB -1.284 40.566 42.059 -0.347 0.000 0.919 171 L HN 0.300 nan 8.230 nan 0.000 0.443 172 T N 0.166 114.669 114.554 -0.084 0.000 2.833 172 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 172 T C 2.087 176.763 174.700 -0.039 0.000 1.054 172 T CA 1.378 63.491 62.100 0.021 0.000 1.135 172 T CB -0.137 68.892 68.868 0.269 0.000 0.869 172 T HN 0.491 nan 8.240 nan 0.000 0.466 173 A N 0.135 122.941 122.820 -0.022 0.000 1.874 173 A HA 0.293 4.613 4.320 -0.000 0.000 0.214 173 A C 1.360 178.906 177.584 -0.063 0.000 1.189 173 A CA 1.258 53.288 52.037 -0.013 0.000 0.615 173 A CB 0.004 19.033 19.000 0.049 0.000 0.830 173 A HN 0.465 nan 8.150 nan 0.000 0.443 174 T N -3.396 111.097 114.554 -0.102 0.000 3.401 174 T HA 0.344 4.694 4.350 -0.000 0.000 0.405 174 T C -2.960 171.655 174.700 -0.141 0.000 1.688 174 T CA -0.367 61.657 62.100 -0.127 0.000 1.143 174 T CB 1.179 69.983 68.868 -0.106 0.000 1.526 174 T HN -0.089 nan 8.240 nan 0.000 0.472 175 P HA 0.138 nan 4.420 nan 0.000 0.226 175 P C 1.215 178.450 177.300 -0.108 0.000 1.153 175 P CA 0.534 63.554 63.100 -0.133 0.000 0.777 175 P CB 0.193 31.821 31.700 -0.119 0.000 0.794 176 K N -0.140 120.192 120.400 -0.113 0.000 2.044 176 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 176 K C 1.896 178.409 176.600 -0.146 0.000 1.049 176 K CA 1.543 57.760 56.287 -0.118 0.000 0.927 176 K CB -0.444 31.985 32.500 -0.118 0.000 0.713 176 K HN 0.108 nan 8.250 nan 0.000 0.443 177 N N 0.746 119.349 118.700 -0.162 0.000 2.011 177 N HA -0.264 4.476 4.740 -0.000 0.000 0.199 177 N C 1.837 177.239 175.510 -0.179 0.000 1.047 177 N CA 1.935 54.869 53.050 -0.193 0.000 0.863 177 N CB -0.759 37.633 38.487 -0.158 0.000 1.056 177 N HN 0.248 nan 8.380 nan 0.000 0.427 178 A N 1.893 124.650 122.820 -0.105 0.000 1.883 178 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 178 A C 2.554 180.003 177.584 -0.226 0.000 1.186 178 A CA 1.148 53.130 52.037 -0.092 0.000 0.624 178 A CB -0.951 18.057 19.000 0.013 0.000 0.822 178 A HN 0.246 nan 8.150 nan 0.000 0.444 179 L N -1.090 120.034 121.223 -0.165 0.000 2.013 179 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 179 L C 2.724 179.503 176.870 -0.152 0.000 1.073 179 L CA 2.201 56.949 54.840 -0.154 0.000 0.753 179 L CB -0.573 41.425 42.059 -0.102 0.000 0.890 179 L HN 0.557 nan 8.230 nan 0.000 0.432 180 E N -0.543 119.570 120.200 -0.145 0.000 2.017 180 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 180 E C 2.179 178.730 176.600 -0.083 0.000 0.997 180 E CA 1.598 57.945 56.400 -0.089 0.000 0.804 180 E CB 0.033 29.664 29.700 -0.116 0.000 0.757 180 E HN 0.206 nan 8.360 nan 0.000 0.448 181 V N 1.199 120.940 119.914 -0.289 0.000 2.332 181 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 181 V C 2.308 178.268 176.094 -0.223 0.000 1.055 181 V CA 1.918 64.031 62.300 -0.310 0.000 1.038 181 V CB -0.896 30.751 31.823 -0.294 0.000 0.651 181 V HN 0.411 nan 8.190 nan 0.000 0.450 182 A N 0.674 123.163 122.820 -0.550 0.000 1.883 182 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 182 A C 2.413 179.814 177.584 -0.305 0.000 1.186 182 A CA 2.027 53.556 52.037 -0.847 0.000 0.624 182 A CB -1.306 17.033 19.000 -1.102 0.000 0.822 182 A HN 0.559 nan 8.150 nan 0.000 0.444 183 G N -2.342 106.366 108.800 -0.153 0.000 2.509 183 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 183 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 183 G C 1.406 176.299 174.900 -0.012 0.000 1.124 183 G CA 1.221 46.269 45.100 -0.086 0.000 0.776 183 G HN 0.650 nan 8.290 nan 0.000 0.547 184 Y N 1.536 121.792 120.300 -0.075 0.000 2.201 184 Y HA 0.273 4.823 4.550 -0.000 0.000 0.292 184 Y C 2.807 178.609 175.900 -0.164 0.000 1.119 184 Y CA 1.109 59.164 58.100 -0.075 0.000 1.127 184 Y CB -0.426 38.067 38.460 0.055 0.000 1.019 184 Y HN 0.179 nan 8.280 nan 0.000 0.514 185 A N -0.197 122.368 122.820 -0.424 0.000 1.917 185 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 185 A C 2.041 179.504 177.584 -0.201 0.000 1.182 185 A CA 2.169 53.956 52.037 -0.415 0.000 0.633 185 A CB -1.535 17.370 19.000 -0.159 0.000 0.819 185 A HN 0.787 nan 8.150 nan 0.000 0.448 186 H N -0.710 118.213 119.070 -0.245 0.000 2.489 186 H HA -0.008 4.548 4.556 -0.000 0.000 0.295 186 H C 1.916 177.103 175.328 -0.234 0.000 1.082 186 H CA 1.554 57.456 56.048 -0.244 0.000 1.295 186 H CB -0.191 29.294 29.762 -0.461 0.000 1.380 186 H HN 0.391 nan 8.280 nan 0.000 0.548 187 G N -0.569 108.137 108.800 -0.157 0.000 2.683 187 G HA2 0.061 4.021 3.960 -0.000 0.000 0.213 187 G HA3 0.061 4.021 3.960 -0.000 0.000 0.213 187 G C 0.015 174.778 174.900 -0.228 0.000 1.142 187 G CA -0.144 44.860 45.100 -0.161 0.000 0.793 187 G HN 0.162 nan 8.290 nan 0.000 0.534 188 I N 2.906 123.296 120.570 -0.300 0.000 2.325 188 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 188 I C -1.961 174.073 176.117 -0.138 0.000 1.019 188 I CA -3.377 57.780 61.300 -0.237 0.000 1.302 188 I CB 1.616 39.468 38.000 -0.246 0.000 1.401 188 I HN -0.095 nan 8.210 nan 0.000 0.485 189 P HA 0.228 nan 4.420 nan 0.000 0.276 189 P C -0.441 176.838 177.300 -0.034 0.000 1.243 189 P CA 0.122 63.177 63.100 -0.074 0.000 0.768 189 P CB 0.503 32.166 31.700 -0.060 0.000 0.856 190 N N -0.602 118.088 118.700 -0.017 0.000 2.955 190 N HA -0.155 4.585 4.740 -0.000 0.000 0.199 190 N C 0.031 175.577 175.510 0.061 0.000 0.939 190 N CA 1.150 54.210 53.050 0.016 0.000 1.028 190 N CB -1.987 36.508 38.487 0.014 0.000 1.000 190 N HN 0.604 nan 8.380 nan 0.000 0.577 191 A N 0.765 123.632 122.820 0.077 0.000 2.363 191 A HA 0.677 4.997 4.320 -0.000 0.000 0.270 191 A C 0.218 177.931 177.584 0.215 0.000 1.121 191 A CA -0.279 51.879 52.037 0.202 0.000 0.800 191 A CB 0.438 19.563 19.000 0.209 0.000 1.052 191 A HN 0.390 nan 8.150 nan 0.000 0.493 192 I N 1.707 122.473 120.570 0.327 0.000 2.689 192 I HA 0.723 4.893 4.170 -0.000 0.000 0.299 192 I C -1.723 174.682 176.117 0.480 0.000 1.059 192 I CA -0.973 60.512 61.300 0.308 0.000 1.055 192 I CB 1.817 39.940 38.000 0.205 0.000 1.243 192 I HN 0.680 nan 8.210 nan 0.000 0.425 193 F N 6.266 126.376 119.950 0.266 0.000 2.436 193 F HA 0.625 5.152 4.527 -0.000 0.000 0.340 193 F C -0.322 175.628 175.800 0.249 0.000 1.113 193 F CA -0.151 58.028 58.000 0.298 0.000 1.022 193 F CB 1.624 40.765 39.000 0.235 0.000 1.128 193 F HN 0.620 nan 8.300 nan 0.000 0.466 194 T N 5.302 119.555 114.554 -0.501 0.000 2.876 194 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 194 T C -1.524 172.810 174.700 -0.610 0.000 1.014 194 T CA -0.762 61.133 62.100 -0.342 0.000 0.986 194 T CB 1.767 70.733 68.868 0.163 0.000 1.021 194 T HN 0.757 nan 8.240 nan 0.000 0.458 195 L N 1.676 122.707 121.223 -0.320 0.000 2.393 195 L HA 0.776 5.116 4.340 -0.000 0.000 0.260 195 L C -1.251 175.650 176.870 0.053 0.000 1.002 195 L CA -0.641 54.051 54.840 -0.246 0.000 0.818 195 L CB 2.363 44.276 42.059 -0.243 0.000 1.369 195 L HN 0.973 nan 8.230 nan 0.000 0.412 196 N N 2.081 120.769 118.700 -0.019 0.000 2.314 196 N HA 0.445 5.185 4.740 -0.000 0.000 0.304 196 N C 0.395 175.812 175.510 -0.155 0.000 1.073 196 N CA -0.704 52.370 53.050 0.040 0.000 0.822 196 N CB 1.458 39.994 38.487 0.082 0.000 1.280 196 N HN 0.798 nan 8.380 nan 0.000 0.489 197 L N 1.918 123.008 121.223 -0.222 0.000 2.465 197 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 197 L C 1.198 177.805 176.870 -0.438 0.000 1.145 197 L CA 0.340 54.979 54.840 -0.335 0.000 0.834 197 L CB -0.649 41.153 42.059 -0.429 0.000 0.944 197 L HN 0.766 nan 8.230 nan 0.000 0.451 198 S N -0.726 114.698 115.700 -0.460 0.000 1.926 198 S HA -0.343 4.127 4.470 -0.000 0.000 0.218 198 S C 0.585 174.742 174.600 -0.738 0.000 1.007 198 S CA 1.821 59.532 58.200 -0.816 0.000 1.736 198 S CB -0.883 61.384 63.200 -1.555 0.000 2.324 198 S HN 0.736 nan 8.310 nan 0.000 0.555 199 A N -0.457 121.938 122.820 -0.708 0.000 2.601 199 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 199 A C -2.730 174.562 177.584 -0.487 0.000 1.075 199 A CA -0.671 51.064 52.037 -0.503 0.000 0.671 199 A CB 0.383 19.094 19.000 -0.482 0.000 1.277 199 A HN 0.049 nan 8.150 nan 0.000 0.417 200 P HA -0.150 nan 4.420 nan 0.000 0.215 200 P C 1.437 178.534 177.300 -0.337 0.000 1.157 200 P CA 2.253 65.092 63.100 -0.436 0.000 0.874 200 P CB -0.182 31.149 31.700 -0.616 0.000 0.790 201 F N -0.909 118.891 119.950 -0.250 0.000 2.202 201 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 201 F C 1.796 177.407 175.800 -0.315 0.000 1.082 201 F CA 0.721 58.590 58.000 -0.218 0.000 1.313 201 F CB -1.866 37.051 39.000 -0.138 0.000 1.024 201 F HN -0.075 nan 8.300 nan 0.000 0.495 202 C N 0.820 119.558 119.300 -0.938 0.000 2.442 202 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 202 C C 2.941 177.654 174.990 -0.462 0.000 1.237 202 C CA 1.077 59.622 59.018 -0.788 0.000 1.722 202 C CB -1.234 26.081 27.740 -0.708 0.000 2.056 202 C HN 0.484 nan 8.230 nan 0.000 0.469 203 V N 1.388 121.100 119.914 -0.338 0.000 2.317 203 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 203 V C 2.544 178.582 176.094 -0.093 0.000 1.065 203 V CA 2.077 64.270 62.300 -0.178 0.000 1.049 203 V CB -0.707 31.023 31.823 -0.155 0.000 0.651 203 V HN 0.591 nan 8.190 nan 0.000 0.450 204 E N -0.498 119.636 120.200 -0.109 0.000 2.072 204 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 204 E C 2.087 178.650 176.600 -0.061 0.000 0.982 204 E CA 0.993 57.377 56.400 -0.028 0.000 0.803 204 E CB -0.152 29.565 29.700 0.028 0.000 0.755 204 E HN 0.391 nan 8.360 nan 0.000 0.453 205 L N -0.559 120.538 121.223 -0.209 0.000 2.249 205 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 205 L C 1.369 178.213 176.870 -0.044 0.000 1.090 205 L CA 1.095 55.804 54.840 -0.219 0.000 0.802 205 L CB -0.768 41.019 42.059 -0.455 0.000 0.947 205 L HN 0.165 nan 8.230 nan 0.000 0.453 206 Y N -0.387 119.945 120.300 0.054 0.000 2.882 206 Y HA 0.097 4.647 4.550 -0.000 0.000 0.361 206 Y C 1.398 177.326 175.900 0.046 0.000 1.058 206 Y CA -1.043 57.079 58.100 0.037 0.000 1.575 206 Y CB -0.279 38.191 38.460 0.017 0.000 1.383 206 Y HN 0.032 nan 8.280 nan 0.000 0.515 207 K N 0.188 120.698 120.400 0.183 0.000 1.975 207 K HA -0.217 4.103 4.320 -0.000 0.000 0.225 207 K C 1.222 177.937 176.600 0.192 0.000 1.050 207 K CA 2.060 58.468 56.287 0.201 0.000 0.992 207 K CB -0.768 31.799 32.500 0.112 0.000 0.738 207 K HN 0.214 nan 8.250 nan 0.000 0.446 208 D N 0.645 121.116 120.400 0.119 0.000 2.157 208 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 208 D C 1.851 178.194 176.300 0.071 0.000 1.004 208 D CA 2.039 56.087 54.000 0.080 0.000 0.854 208 D CB -0.661 40.166 40.800 0.045 0.000 0.936 208 D HN 0.356 nan 8.370 nan 0.000 0.446 209 A N 0.308 123.173 122.820 0.075 0.000 1.897 209 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 209 A C 2.252 179.862 177.584 0.042 0.000 1.181 209 A CA 1.340 53.398 52.037 0.036 0.000 0.620 209 A CB -0.636 18.370 19.000 0.009 0.000 0.821 209 A HN 0.152 nan 8.150 nan 0.000 0.443 210 M N -0.930 118.720 119.600 0.082 0.000 2.106 210 M HA -0.267 4.213 4.480 -0.000 0.000 0.259 210 M C 2.488 178.796 176.300 0.013 0.000 1.068 210 M CA 1.959 57.287 55.300 0.046 0.000 1.100 210 M CB -0.243 32.377 32.600 0.034 0.000 1.351 210 M HN 0.571 nan 8.290 nan 0.000 0.404 211 Q N -0.423 119.414 119.800 0.061 0.000 2.045 211 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 211 Q C 1.897 177.893 176.000 -0.007 0.000 0.991 211 Q CA 2.523 58.363 55.803 0.061 0.000 0.851 211 Q CB -0.092 28.754 28.738 0.180 0.000 0.911 211 Q HN 0.577 nan 8.270 nan 0.000 0.418 212 S N 0.874 116.560 115.700 -0.024 0.000 2.382 212 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 212 S C 1.842 176.363 174.600 -0.132 0.000 1.027 212 S CA 0.927 59.071 58.200 -0.093 0.000 0.991 212 S CB -0.303 62.845 63.200 -0.087 0.000 0.823 212 S HN 0.238 nan 8.310 nan 0.000 0.469 213 L N 1.724 122.912 121.223 -0.057 0.000 2.056 213 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 213 L C 2.081 178.985 176.870 0.056 0.000 1.078 213 L CA 1.317 56.151 54.840 -0.010 0.000 0.749 213 L CB -0.834 41.257 42.059 0.053 0.000 0.901 213 L HN 0.271 nan 8.230 nan 0.000 0.433 214 L N -1.201 120.040 121.223 0.030 0.000 2.013 214 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 214 L C 2.421 179.319 176.870 0.046 0.000 1.073 214 L CA 1.425 56.288 54.840 0.038 0.000 0.753 214 L CB -0.596 41.444 42.059 -0.030 0.000 0.890 214 L HN 0.280 nan 8.230 nan 0.000 0.432 215 L N -1.197 120.002 121.223 -0.040 0.000 2.261 215 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 215 L C 1.910 178.811 176.870 0.052 0.000 1.114 215 L CA 0.753 55.555 54.840 -0.064 0.000 0.777 215 L CB -0.621 41.334 42.059 -0.173 0.000 0.910 215 L HN 0.387 nan 8.230 nan 0.000 0.440 216 H N -1.679 117.430 119.070 0.065 0.000 2.586 216 H HA 0.198 4.754 4.556 -0.000 0.000 0.273 216 H C 0.386 175.883 175.328 0.282 0.000 0.997 216 H CA -0.243 55.872 56.048 0.111 0.000 1.177 216 H CB 0.089 29.815 29.762 -0.060 0.000 1.471 216 H HN 0.085 nan 8.280 nan 0.000 0.538 217 T N 1.108 115.899 114.554 0.396 0.000 2.856 217 T HA 0.134 4.484 4.350 -0.000 0.000 0.292 217 T C 1.328 176.163 174.700 0.226 0.000 0.980 217 T CA -0.423 61.913 62.100 0.393 0.000 1.091 217 T CB 1.256 70.259 68.868 0.225 0.000 0.936 217 T HN 0.362 nan 8.240 nan 0.000 0.503 218 N N 1.678 120.492 118.700 0.191 0.000 2.415 218 N HA 0.168 4.908 4.740 -0.000 0.000 0.174 218 N C 0.012 175.536 175.510 0.023 0.000 1.048 218 N CA 0.611 53.732 53.050 0.117 0.000 0.895 218 N CB 0.769 39.339 38.487 0.138 0.000 1.036 218 N HN 0.522 nan 8.380 nan 0.000 0.449 219 I N 1.769 122.304 120.570 -0.059 0.000 2.548 219 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 219 I C -1.517 174.373 176.117 -0.378 0.000 1.103 219 I CA -0.800 60.355 61.300 -0.242 0.000 1.049 219 I CB 2.673 40.462 38.000 -0.353 0.000 1.232 219 I HN -0.176 nan 8.210 nan 0.000 0.429 220 L N 7.289 128.296 121.223 -0.360 0.000 2.305 220 L HA 0.642 4.982 4.340 -0.000 0.000 0.284 220 L C -1.405 175.284 176.870 -0.300 0.000 1.013 220 L CA -0.089 54.591 54.840 -0.267 0.000 0.819 220 L CB 1.009 43.028 42.059 -0.068 0.000 1.227 220 L HN 0.279 nan 8.230 nan 0.000 0.417 221 F N 3.219 123.163 119.950 -0.010 0.000 2.483 221 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 221 F C 0.954 176.713 175.800 -0.068 0.000 1.064 221 F CA 0.028 58.042 58.000 0.022 0.000 0.986 221 F CB 2.229 41.234 39.000 0.009 0.000 1.218 221 F HN 0.667 nan 8.300 nan 0.000 0.484 222 G N 0.858 109.838 108.800 0.300 0.000 2.322 222 G HA2 0.287 4.247 3.960 -0.000 0.000 0.295 222 G HA3 0.287 4.247 3.960 -0.000 0.000 0.295 222 G C -2.308 172.788 174.900 0.327 0.000 1.369 222 G CA -1.215 43.918 45.100 0.054 0.000 0.821 222 G HN 0.808 nan 8.290 nan 0.000 0.536 223 N N -1.111 117.720 118.700 0.218 0.000 2.453 223 N HA 0.368 5.108 4.740 -0.000 0.000 0.290 223 N C 0.652 176.331 175.510 0.283 0.000 1.250 223 N CA -0.428 52.732 53.050 0.183 0.000 0.815 223 N CB 2.940 41.457 38.487 0.050 0.000 1.381 223 N HN 0.529 nan 8.380 nan 0.000 0.510 224 E N 0.396 120.683 120.200 0.146 0.000 2.065 224 E HA -0.337 4.013 4.350 -0.000 0.000 0.201 224 E C 1.777 178.472 176.600 0.159 0.000 1.016 224 E CA 2.347 58.822 56.400 0.126 0.000 0.818 224 E CB -0.060 29.671 29.700 0.051 0.000 0.749 224 E HN 0.746 nan 8.360 nan 0.000 0.453 225 E N 0.675 120.947 120.200 0.120 0.000 2.065 225 E HA -0.320 4.030 4.350 -0.000 0.000 0.201 225 E C 1.783 178.479 176.600 0.160 0.000 1.016 225 E CA 2.001 58.480 56.400 0.133 0.000 0.818 225 E CB -0.382 29.368 29.700 0.083 0.000 0.749 225 E HN 0.438 nan 8.360 nan 0.000 0.453 226 E N 0.015 120.251 120.200 0.060 0.000 2.072 226 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 226 E C 2.057 178.651 176.600 -0.009 0.000 0.985 226 E CA 1.275 57.648 56.400 -0.046 0.000 0.801 226 E CB -0.399 29.177 29.700 -0.205 0.000 0.750 226 E HN 0.239 nan 8.360 nan 0.000 0.452 227 F N 1.229 121.181 119.950 0.003 0.000 2.202 227 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 227 F C 2.348 178.158 175.800 0.017 0.000 1.082 227 F CA 1.119 59.116 58.000 -0.004 0.000 1.313 227 F CB -0.412 38.577 39.000 -0.019 0.000 1.024 227 F HN 0.032 nan 8.300 nan 0.000 0.495 228 A N -0.702 122.245 122.820 0.213 0.000 1.873 228 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 228 A C 1.856 179.472 177.584 0.054 0.000 1.186 228 A CA 1.894 53.997 52.037 0.110 0.000 0.616 228 A CB -1.092 17.955 19.000 0.079 0.000 0.823 228 A HN 0.402 nan 8.150 nan 0.000 0.442 229 H N -1.010 118.074 119.070 0.023 0.000 2.353 229 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 229 H C 1.895 177.229 175.328 0.011 0.000 1.090 229 H CA 1.650 57.702 56.048 0.007 0.000 1.327 229 H CB -0.260 29.490 29.762 -0.020 0.000 1.383 229 H HN 0.394 nan 8.280 nan 0.000 0.508 230 L N 0.507 121.789 121.223 0.099 0.000 1.990 230 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 230 L C 2.389 179.304 176.870 0.075 0.000 1.072 230 L CA 2.009 56.868 54.840 0.032 0.000 0.755 230 L CB -1.041 40.986 42.059 -0.053 0.000 0.889 230 L HN 0.284 nan 8.230 nan 0.000 0.432 231 A N -0.193 122.679 122.820 0.087 0.000 1.865 231 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 231 A C 2.436 180.062 177.584 0.071 0.000 1.191 231 A CA 2.303 54.389 52.037 0.083 0.000 0.623 231 A CB -0.852 18.192 19.000 0.073 0.000 0.826 231 A HN 0.557 nan 8.150 nan 0.000 0.444 232 K N 0.115 120.537 120.400 0.037 0.000 2.009 232 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 232 K C 1.903 178.527 176.600 0.040 0.000 1.049 232 K CA 2.105 58.400 56.287 0.013 0.000 0.929 232 K CB -0.800 31.671 32.500 -0.048 0.000 0.714 232 K HN 0.238 nan 8.250 nan 0.000 0.440 233 V N 2.128 122.089 119.914 0.079 0.000 2.255 233 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 233 V C 2.222 178.351 176.094 0.058 0.000 1.051 233 V CA 1.760 64.115 62.300 0.092 0.000 1.018 233 V CB -0.623 31.312 31.823 0.187 0.000 0.641 233 V HN 0.416 nan 8.190 nan 0.000 0.445 234 H N -0.094 118.981 119.070 0.008 0.000 2.509 234 H HA 0.096 4.652 4.556 -0.000 0.000 0.203 234 H C 1.113 176.445 175.328 0.007 0.000 1.535 234 H CA 0.495 56.548 56.048 0.008 0.000 1.527 234 H CB 0.040 29.809 29.762 0.011 0.000 1.609 234 H HN 0.377 nan 8.280 nan 0.000 0.732 235 N N 0.545 119.325 118.700 0.133 0.000 2.063 235 N HA -0.039 4.701 4.740 -0.000 0.000 0.238 235 N C 1.998 177.544 175.510 0.060 0.000 1.094 235 N CA 0.751 53.839 53.050 0.064 0.000 1.128 235 N CB -0.950 37.569 38.487 0.053 0.000 1.498 235 N HN 0.575 nan 8.380 nan 0.000 0.563 236 L N -0.900 120.356 121.223 0.054 0.000 2.828 236 L HA -0.380 3.960 4.340 -0.000 0.000 0.199 236 L C 0.987 177.877 176.870 0.032 0.000 1.280 236 L CA 2.461 57.327 54.840 0.042 0.000 0.795 236 L CB -2.633 39.458 42.059 0.053 0.000 1.042 236 L HN 0.376 nan 8.230 nan 0.000 0.423 242 V N 1.006 120.867 119.914 -0.089 0.000 2.324 242 V HA 0.108 4.228 4.120 -0.000 0.000 0.250 242 V C 2.731 178.781 176.094 -0.072 0.000 1.060 242 V CA 4.439 66.689 62.300 -0.084 0.000 1.042 242 V CB -1.545 30.243 31.823 -0.058 0.000 0.650 242 V HN 1.517 nan 8.190 nan 0.000 0.450 243 A N -0.366 122.424 122.820 -0.051 0.000 1.873 243 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 243 A C 2.552 180.117 177.584 -0.032 0.000 1.186 243 A CA 3.174 55.191 52.037 -0.033 0.000 0.616 243 A CB -0.957 18.031 19.000 -0.020 0.000 0.823 243 A HN 1.495 nan 8.150 nan 0.000 0.442 244 L N -0.739 120.462 121.223 -0.037 0.000 2.043 244 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 244 L C 3.038 179.883 176.870 -0.042 0.000 1.075 244 L CA 3.363 58.197 54.840 -0.011 0.000 0.752 244 L CB -2.178 39.875 42.059 -0.010 0.000 0.891 244 L HN 0.715 nan 8.230 nan 0.000 0.432 245 S N -0.401 115.202 115.700 -0.161 0.000 2.348 245 S HA 0.059 4.529 4.470 -0.000 0.000 0.221 245 S C 2.458 177.002 174.600 -0.094 0.000 1.033 245 S CA 2.997 61.048 58.200 -0.248 0.000 1.010 245 S CB -1.109 61.904 63.200 -0.311 0.000 0.891 245 S HN 1.491 nan 8.310 nan 0.000 0.442 246 V N 0.805 120.682 119.914 -0.063 0.000 2.626 246 V HA 0.249 4.369 4.120 -0.000 0.000 0.252 246 V C 2.739 178.833 176.094 -0.000 0.000 1.067 246 V CA 2.409 64.693 62.300 -0.025 0.000 1.081 246 V CB -1.405 30.405 31.823 -0.022 0.000 0.686 246 V HN 0.651 nan 8.190 nan 0.000 0.468 247 A N 0.894 123.717 122.820 0.007 0.000 1.845 247 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 247 A C 2.326 179.937 177.584 0.045 0.000 1.195 247 A CA 2.733 54.787 52.037 0.028 0.000 0.616 247 A CB -1.499 17.523 19.000 0.037 0.000 0.832 247 A HN 1.089 nan 8.150 nan 0.000 0.443 248 N N -0.277 118.468 118.700 0.076 0.000 2.184 248 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 248 N C 1.978 177.525 175.510 0.061 0.000 1.011 248 N CA 3.185 56.292 53.050 0.096 0.000 0.867 248 N CB -1.164 37.456 38.487 0.221 0.000 0.993 248 N HN 0.916 nan 8.380 nan 0.000 0.433 249 K N -0.383 120.047 120.400 0.049 0.000 2.360 249 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 249 K C 2.301 178.920 176.600 0.031 0.000 1.046 249 K CA 1.874 58.182 56.287 0.036 0.000 0.945 249 K CB -1.516 31.000 32.500 0.025 0.000 0.750 249 K HN 0.947 nan 8.250 nan 0.000 0.464 250 E N -0.653 119.565 120.200 0.030 0.000 2.072 250 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 250 E C 2.280 178.896 176.600 0.028 0.000 0.982 250 E CA 1.625 58.042 56.400 0.029 0.000 0.803 250 E CB -1.584 28.134 29.700 0.030 0.000 0.755 250 E HN 1.027 nan 8.360 nan 0.000 0.453 251 H N -0.451 118.631 119.070 0.019 0.000 2.426 251 H HA 0.298 4.854 4.556 -0.000 0.000 0.298 251 H C 2.522 177.853 175.328 0.005 0.000 1.107 251 H CA 2.887 58.935 56.048 0.000 0.000 1.298 251 H CB -0.505 29.228 29.762 -0.048 0.000 1.377 251 H HN 0.714 nan 8.280 nan 0.000 0.519 252 A N 0.357 123.189 122.820 0.020 0.000 2.030 252 A HA 0.501 4.821 4.320 -0.000 0.000 0.215 252 A C 1.971 179.588 177.584 0.054 0.000 1.164 252 A CA 0.975 53.036 52.037 0.040 0.000 0.697 252 A CB -0.756 18.273 19.000 0.047 0.000 0.827 252 A HN 1.119 nan 8.150 nan 0.000 0.457 270 G N 2.289 111.094 108.800 0.008 0.000 2.621 270 G HA2 0.589 4.549 3.960 -0.000 0.000 0.306 270 G HA3 0.589 4.549 3.960 -0.000 0.000 0.306 270 G C 0.030 174.938 174.900 0.012 0.000 0.893 270 G CA 0.412 45.521 45.100 0.015 0.000 1.486 270 G HN 0.863 nan 8.290 nan 0.000 0.477 271 A N 3.353 126.182 122.820 0.014 0.000 2.290 271 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 271 A C 0.898 178.504 177.584 0.037 0.000 1.202 271 A CA -0.475 51.570 52.037 0.013 0.000 0.837 271 A CB 0.372 19.366 19.000 -0.010 0.000 1.139 271 A HN 0.635 nan 8.150 nan 0.000 0.509 272 T N 3.334 117.913 114.554 0.041 0.000 2.657 272 T HA -0.007 4.343 4.350 -0.000 0.000 0.245 272 T C 0.010 174.743 174.700 0.055 0.000 1.021 272 T CA 0.895 63.025 62.100 0.050 0.000 1.155 272 T CB -0.228 68.674 68.868 0.058 0.000 1.022 272 T HN 0.477 nan 8.240 nan 0.000 0.477 273 K N 3.155 123.582 120.400 0.046 0.000 2.701 273 K HA 0.392 4.712 4.320 -0.000 0.000 0.212 273 K C -1.173 175.442 176.600 0.026 0.000 1.035 273 K CA -0.739 55.572 56.287 0.041 0.000 1.048 273 K CB 1.533 34.062 32.500 0.049 0.000 1.234 273 K HN 0.316 nan 8.250 nan 0.000 0.540 274 L N 2.061 123.286 121.223 0.003 0.000 2.370 274 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 274 L C -1.118 175.712 176.870 -0.067 0.000 1.002 274 L CA -1.087 53.744 54.840 -0.015 0.000 0.818 274 L CB 2.153 44.205 42.059 -0.013 0.000 1.325 274 L HN 0.251 nan 8.230 nan 0.000 0.418 275 V N 3.170 123.055 119.914 -0.049 0.000 2.524 275 V HA 0.712 4.832 4.120 -0.000 0.000 0.297 275 V C -1.293 174.762 176.094 -0.064 0.000 1.035 275 V CA -0.521 61.755 62.300 -0.040 0.000 0.867 275 V CB 1.607 33.459 31.823 0.047 0.000 1.004 275 V HN 0.456 nan 8.190 nan 0.000 0.426 276 V N 6.780 126.651 119.914 -0.071 0.000 2.370 276 V HA 0.549 4.669 4.120 -0.000 0.000 0.279 276 V C 0.167 176.281 176.094 0.034 0.000 1.029 276 V CA -0.395 61.901 62.300 -0.007 0.000 0.870 276 V CB 1.470 33.342 31.823 0.082 0.000 0.984 276 V HN 1.042 nan 8.190 nan 0.000 0.451 277 M N 5.848 125.348 119.600 -0.167 0.000 2.125 277 M HA 0.487 4.967 4.480 -0.000 0.000 0.321 277 M C -0.033 176.169 176.300 -0.163 0.000 0.983 277 M CA -0.273 54.859 55.300 -0.279 0.000 0.934 277 M CB 1.671 33.811 32.600 -0.767 0.000 1.542 277 M HN 0.843 nan 8.290 nan 0.000 0.424 278 T N 2.743 117.221 114.554 -0.127 0.000 2.909 278 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 278 T C -0.125 174.508 174.700 -0.112 0.000 1.002 278 T CA -0.798 61.172 62.100 -0.217 0.000 1.074 278 T CB 0.850 69.451 68.868 -0.445 0.000 0.984 278 T HN 0.853 nan 8.240 nan 0.000 0.495 279 R N 2.525 122.962 120.500 -0.105 0.000 2.681 279 R HA 0.447 4.787 4.340 -0.000 0.000 0.277 279 R C 1.133 177.399 176.300 -0.057 0.000 1.563 279 R CA -0.502 55.556 56.100 -0.071 0.000 1.673 279 R CB 0.127 30.374 30.300 -0.088 0.000 1.258 279 R HN 1.087 nan 8.270 nan 0.000 0.650 280 G N 2.948 111.740 108.800 -0.013 0.000 2.685 280 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.329 280 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.329 280 G C 0.812 175.755 174.900 0.072 0.000 1.271 280 G CA 1.243 46.376 45.100 0.055 0.000 1.003 280 G HN 0.925 nan 8.290 nan 0.000 0.549 281 H N 1.153 120.234 119.070 0.018 0.000 2.547 281 H HA 0.299 4.855 4.556 -0.000 0.000 0.272 281 H C 1.256 176.597 175.328 0.021 0.000 0.989 281 H CA 0.710 56.773 56.048 0.024 0.000 1.214 281 H CB -0.135 29.642 29.762 0.025 0.000 1.389 281 H HN 0.375 nan 8.280 nan 0.000 0.577 282 N N 1.856 120.248 118.700 -0.514 0.000 2.399 282 N HA 0.139 4.878 4.740 -0.000 0.000 0.250 282 N C -2.453 172.967 175.510 -0.150 0.000 1.272 282 N CA -2.014 50.809 53.050 -0.378 0.000 0.928 282 N CB 0.229 38.538 38.487 -0.298 0.000 1.158 282 N HN 0.201 nan 8.380 nan 0.000 0.463 283 P HA 0.005 nan 4.420 nan 0.000 0.266 283 P C -0.432 176.850 177.300 -0.030 0.000 1.195 283 P CA -0.006 63.075 63.100 -0.033 0.000 0.768 283 P CB 0.521 32.209 31.700 -0.019 0.000 0.838 284 V N 5.374 125.296 119.914 0.012 0.000 2.572 284 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 284 V C 0.716 176.820 176.094 0.017 0.000 1.039 284 V CA 0.297 62.602 62.300 0.009 0.000 1.055 284 V CB 0.080 31.965 31.823 0.103 0.000 0.969 284 V HN 0.355 nan 8.190 nan 0.000 0.482 285 I N 4.531 125.078 120.570 -0.038 0.000 2.339 285 I HA 0.644 4.814 4.170 -0.000 0.000 0.290 285 I C 0.284 176.378 176.117 -0.037 0.000 0.994 285 I CA -0.036 61.239 61.300 -0.041 0.000 1.191 285 I CB 1.469 39.411 38.000 -0.096 0.000 1.343 285 I HN 0.682 nan 8.210 nan 0.000 0.458 286 A N 5.488 128.332 122.820 0.040 0.000 2.330 286 A HA 0.920 5.240 4.320 -0.000 0.000 0.313 286 A C -0.732 176.894 177.584 0.070 0.000 1.124 286 A CA -0.534 51.538 52.037 0.058 0.000 0.774 286 A CB 1.357 20.435 19.000 0.131 0.000 1.198 286 A HN 0.747 nan 8.150 nan 0.000 0.465 287 A N 2.289 125.123 122.820 0.024 0.000 2.343 287 A HA 0.751 5.071 4.320 -0.000 0.000 0.308 287 A C -0.541 177.065 177.584 0.036 0.000 1.092 287 A CA -0.354 51.700 52.037 0.028 0.000 0.751 287 A CB 0.895 19.886 19.000 -0.015 0.000 1.203 287 A HN 0.987 nan 8.150 nan 0.000 0.452 288 E N 2.254 122.488 120.200 0.057 0.000 2.317 288 E HA 0.471 4.821 4.350 -0.000 0.000 0.270 288 E C -1.118 175.508 176.600 0.042 0.000 0.885 288 E CA -0.593 55.838 56.400 0.051 0.000 0.760 288 E CB 1.510 31.252 29.700 0.070 0.000 1.227 288 E HN 0.630 nan 8.360 nan 0.000 0.434 289 Q N 2.485 122.307 119.800 0.036 0.000 2.314 289 Q HA 0.250 4.590 4.340 -0.000 0.000 0.259 289 Q C -0.538 175.481 176.000 0.033 0.000 0.951 289 Q CA -0.536 55.286 55.803 0.031 0.000 0.909 289 Q CB 1.466 30.222 28.738 0.029 0.000 1.236 289 Q HN 0.770 nan 8.270 nan 0.000 0.444 290 T N -0.297 114.275 114.554 0.029 0.000 2.824 290 T HA 0.415 4.765 4.350 -0.000 0.000 0.277 290 T C 1.275 175.989 174.700 0.023 0.000 0.975 290 T CA -0.040 62.076 62.100 0.027 0.000 0.966 290 T CB 1.159 70.042 68.868 0.026 0.000 1.054 290 T HN 0.620 nan 8.240 nan 0.000 0.533 291 A N 1.106 123.938 122.820 0.020 0.000 1.997 291 A HA -0.113 4.207 4.320 -0.000 0.000 0.221 291 A C 1.603 179.197 177.584 0.016 0.000 1.172 291 A CA 1.890 53.937 52.037 0.017 0.000 0.645 291 A CB -1.047 17.961 19.000 0.013 0.000 0.813 291 A HN 0.974 nan 8.150 nan 0.000 0.454 292 D N -2.062 118.346 120.400 0.015 0.000 2.722 292 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 292 D C 0.966 177.274 176.300 0.013 0.000 1.249 292 D CA 0.282 54.290 54.000 0.013 0.000 0.830 292 D CB -0.877 39.929 40.800 0.010 0.000 1.025 292 D HN 0.681 nan 8.370 nan 0.000 0.486 293 G N 0.279 109.089 108.800 0.016 0.000 2.180 293 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 293 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 293 G C 0.410 175.318 174.900 0.013 0.000 0.989 293 G CA 0.712 45.821 45.100 0.016 0.000 0.692 293 G HN 0.480 nan 8.290 nan 0.000 0.526 294 T N 0.438 115.000 114.554 0.013 0.000 2.851 294 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 294 T C 0.428 175.135 174.700 0.013 0.000 0.977 294 T CA -0.192 61.914 62.100 0.011 0.000 1.126 294 T CB 2.160 71.034 68.868 0.010 0.000 0.916 294 T HN 0.261 nan 8.240 nan 0.000 0.529 295 V N 5.084 125.003 119.914 0.008 0.000 2.370 295 V HA 0.390 4.510 4.120 -0.000 0.000 0.279 295 V C -0.100 175.995 176.094 0.002 0.000 1.029 295 V CA -0.529 61.776 62.300 0.008 0.000 0.870 295 V CB 1.499 33.324 31.823 0.003 0.000 0.984 295 V HN 0.683 nan 8.190 nan 0.000 0.451 296 V N 6.141 126.064 119.914 0.015 0.000 2.487 296 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 296 V C -0.247 175.859 176.094 0.020 0.000 1.028 296 V CA -0.581 61.720 62.300 0.002 0.000 0.860 296 V CB 1.855 33.705 31.823 0.044 0.000 0.991 296 V HN 0.564 nan 8.190 nan 0.000 0.427 297 V N 3.902 123.786 119.914 -0.051 0.000 2.864 297 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 297 V C -0.703 175.321 176.094 -0.118 0.000 1.073 297 V CA -0.640 61.650 62.300 -0.017 0.000 0.956 297 V CB 2.201 34.002 31.823 -0.036 0.000 1.023 297 V HN 0.862 nan 8.190 nan 0.000 0.435 298 H N 1.943 121.017 119.070 0.006 0.000 2.667 298 H HA 0.465 5.021 4.556 -0.000 0.000 0.353 298 H C -1.213 174.122 175.328 0.011 0.000 1.072 298 H CA -0.546 55.511 56.048 0.015 0.000 1.214 298 H CB 2.593 32.377 29.762 0.037 0.000 1.600 298 H HN 0.634 nan 8.280 nan 0.000 0.527 299 E N 2.443 122.707 120.200 0.108 0.000 2.101 299 E HA 0.266 4.615 4.350 -0.000 0.000 0.260 299 E C -0.764 175.887 176.600 0.084 0.000 0.897 299 E CA -0.465 55.973 56.400 0.063 0.000 0.744 299 E CB 1.451 31.161 29.700 0.017 0.000 1.140 299 E HN 0.217 nan 8.360 nan 0.000 0.419 300 V N 2.762 122.735 119.914 0.097 0.000 2.465 300 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 300 V C 0.931 177.067 176.094 0.069 0.000 1.045 300 V CA -0.774 61.583 62.300 0.096 0.000 0.938 300 V CB 1.531 33.423 31.823 0.116 0.000 0.986 300 V HN 0.724 nan 8.190 nan 0.000 0.467 301 G N 3.263 112.097 108.800 0.058 0.000 2.432 301 G HA2 0.424 4.384 3.960 -0.000 0.000 0.257 301 G HA3 0.424 4.384 3.960 -0.000 0.000 0.257 301 G C -0.571 174.363 174.900 0.058 0.000 1.238 301 G CA -0.248 44.879 45.100 0.045 0.000 0.838 301 G HN 0.541 nan 8.290 nan 0.000 0.547 302 V N 4.749 124.695 119.914 0.054 0.000 2.407 302 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 302 V C -1.667 174.469 176.094 0.070 0.000 1.037 302 V CA -1.331 61.013 62.300 0.072 0.000 0.900 302 V CB 1.701 33.571 31.823 0.079 0.000 0.983 302 V HN 0.654 nan 8.190 nan 0.000 0.459 303 P HA 0.129 nan 4.420 nan 0.000 0.268 303 P C -0.498 176.841 177.300 0.065 0.000 1.204 303 P CA -0.096 63.037 63.100 0.056 0.000 0.768 303 P CB 0.329 32.056 31.700 0.045 0.000 0.842 304 V N 3.932 123.882 119.914 0.060 0.000 2.673 304 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 304 V C 0.568 176.691 176.094 0.048 0.000 1.046 304 V CA 0.332 62.668 62.300 0.060 0.000 1.126 304 V CB 0.553 32.405 31.823 0.048 0.000 0.934 304 V HN 0.256 nan 8.190 nan 0.000 0.487 305 V N 4.574 124.517 119.914 0.047 0.000 2.447 305 V HA 0.563 4.683 4.120 -0.000 0.000 0.292 305 V C 0.473 176.581 176.094 0.023 0.000 1.021 305 V CA -0.644 61.679 62.300 0.038 0.000 0.850 305 V CB 1.510 33.362 31.823 0.049 0.000 1.005 305 V HN 1.094 nan 8.190 nan 0.000 0.426 306 A N 3.839 126.669 122.820 0.016 0.000 2.565 306 A HA 0.474 4.794 4.320 -0.000 0.000 0.237 306 A C 1.718 179.303 177.584 0.002 0.000 1.053 306 A CA 0.713 52.753 52.037 0.005 0.000 0.755 306 A CB 0.292 19.296 19.000 0.006 0.000 0.980 306 A HN 1.521 nan 8.150 nan 0.000 0.506 307 A N 2.184 124.998 122.820 -0.010 0.000 1.884 307 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 307 A C 1.898 179.482 177.584 -0.000 0.000 1.197 307 A CA 2.063 54.093 52.037 -0.012 0.000 0.637 307 A CB -0.652 18.335 19.000 -0.021 0.000 0.827 307 A HN 0.920 nan 8.150 nan 0.000 0.450 308 E N 0.244 120.444 120.200 -0.001 0.000 2.130 308 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 308 E C 1.761 178.364 176.600 0.004 0.000 0.998 308 E CA 1.679 58.080 56.400 0.001 0.000 0.806 308 E CB -0.482 29.218 29.700 -0.001 0.000 0.738 308 E HN 0.693 nan 8.360 nan 0.000 0.459 309 K N 0.387 120.792 120.400 0.008 0.000 2.283 309 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 309 K C 0.851 177.464 176.600 0.021 0.000 1.048 309 K CA 0.115 56.409 56.287 0.011 0.000 0.948 309 K CB -0.022 32.489 32.500 0.018 0.000 0.742 309 K HN 0.072 nan 8.250 nan 0.000 0.458 310 I N 0.890 121.474 120.570 0.025 0.000 2.533 310 I HA -0.114 4.056 4.170 -0.000 0.000 0.284 310 I C 1.049 177.185 176.117 0.033 0.000 1.109 310 I CA -0.280 61.043 61.300 0.037 0.000 1.412 310 I CB 1.361 39.382 38.000 0.034 0.000 1.396 310 I HN -0.104 nan 8.210 nan 0.000 0.543 311 V N 5.136 125.077 119.914 0.045 0.000 2.391 311 V HA 0.028 4.148 4.120 -0.000 0.000 0.237 311 V C 0.089 176.211 176.094 0.047 0.000 1.046 311 V CA 1.128 63.451 62.300 0.039 0.000 1.053 311 V CB -0.261 31.587 31.823 0.041 0.000 0.704 311 V HN 0.993 nan 8.190 nan 0.000 0.475 312 D N -2.121 118.318 120.400 0.065 0.000 2.596 312 D HA 0.349 4.989 4.640 -0.000 0.000 0.262 312 D C -0.112 176.238 176.300 0.083 0.000 1.210 312 D CA 0.251 54.292 54.000 0.068 0.000 0.873 312 D CB 1.606 42.446 40.800 0.066 0.000 1.408 312 D HN 0.140 nan 8.370 nan 0.000 0.441 313 T N -2.634 111.969 114.554 0.082 0.000 3.174 313 T HA 0.181 4.531 4.350 -0.000 0.000 0.269 313 T C 0.160 174.923 174.700 0.104 0.000 1.017 313 T CA -0.686 61.469 62.100 0.091 0.000 0.899 313 T CB -0.659 68.255 68.868 0.077 0.000 1.077 313 T HN 0.483 nan 8.240 nan 0.000 0.552 314 N N 1.415 120.181 118.700 0.111 0.000 2.475 314 N HA 0.297 5.037 4.740 -0.000 0.000 0.267 314 N C 1.224 176.836 175.510 0.170 0.000 1.169 314 N CA 1.180 54.303 53.050 0.122 0.000 0.947 314 N CB 0.384 38.939 38.487 0.113 0.000 1.061 314 N HN 0.589 nan 8.380 nan 0.000 0.466 315 G N 2.209 111.102 108.800 0.155 0.000 2.143 315 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 315 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 315 G C 0.914 175.957 174.900 0.239 0.000 0.981 315 G CA 0.615 45.837 45.100 0.203 0.000 0.665 315 G HN 0.889 nan 8.290 nan 0.000 0.528 316 A N 0.218 123.142 122.820 0.174 0.000 1.851 316 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 316 A C 2.868 180.552 177.584 0.166 0.000 1.195 316 A CA 2.544 54.677 52.037 0.160 0.000 0.622 316 A CB -1.180 17.890 19.000 0.117 0.000 0.831 316 A HN 1.654 nan 8.150 nan 0.000 0.444 317 G N 0.114 108.985 108.800 0.118 0.000 2.459 317 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 317 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 317 G C 1.098 176.078 174.900 0.132 0.000 1.183 317 G CA 1.295 46.452 45.100 0.096 0.000 0.776 317 G HN 0.506 nan 8.290 nan 0.000 0.552 318 D N 1.281 121.746 120.400 0.108 0.000 2.158 318 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 318 D C 2.724 179.104 176.300 0.134 0.000 0.995 318 D CA 1.375 55.421 54.000 0.076 0.000 0.846 318 D CB -0.541 40.251 40.800 -0.014 0.000 0.941 318 D HN 0.366 nan 8.370 nan 0.000 0.456 319 A N 0.228 123.190 122.820 0.236 0.000 1.929 319 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 319 A C 2.054 179.698 177.584 0.099 0.000 1.176 319 A CA 0.720 52.892 52.037 0.225 0.000 0.628 319 A CB -0.841 18.290 19.000 0.217 0.000 0.816 319 A HN 0.234 nan 8.150 nan 0.000 0.444 320 F N 0.546 120.490 119.950 -0.009 0.000 2.084 320 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 320 F C 2.219 177.961 175.800 -0.096 0.000 1.111 320 F CA 2.037 60.017 58.000 -0.033 0.000 1.224 320 F CB -0.254 38.730 39.000 -0.026 0.000 0.991 320 F HN 0.014 nan 8.300 nan 0.000 0.471 321 V N 0.691 120.614 119.914 0.015 0.000 2.469 321 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 321 V C 2.684 178.606 176.094 -0.287 0.000 1.064 321 V CA 1.875 63.940 62.300 -0.391 0.000 1.066 321 V CB -1.636 29.790 31.823 -0.661 0.000 0.667 321 V HN 0.603 nan 8.190 nan 0.000 0.461 322 G N 0.123 108.830 108.800 -0.156 0.000 2.433 322 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 322 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 322 G C 1.659 176.525 174.900 -0.057 0.000 1.186 322 G CA 0.937 45.988 45.100 -0.082 0.000 0.779 322 G HN 0.566 nan 8.290 nan 0.000 0.543 323 G N 0.328 109.056 108.800 -0.121 0.000 2.476 323 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 323 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 323 G C 1.620 176.468 174.900 -0.088 0.000 1.164 323 G CA 0.974 46.000 45.100 -0.123 0.000 0.768 323 G HN 0.344 nan 8.290 nan 0.000 0.560 324 F N 1.153 120.897 119.950 -0.344 0.000 2.025 324 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 324 F C 2.705 178.442 175.800 -0.106 0.000 1.132 324 F CA 1.760 59.607 58.000 -0.255 0.000 1.191 324 F CB -0.309 38.526 39.000 -0.276 0.000 0.963 324 F HN 0.043 nan 8.300 nan 0.000 0.481 325 L N -0.948 120.406 121.223 0.217 0.000 2.081 325 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 325 L C 2.349 179.250 176.870 0.051 0.000 1.080 325 L CA 1.680 56.601 54.840 0.135 0.000 0.754 325 L CB -1.191 40.881 42.059 0.023 0.000 0.893 325 L HN 0.350 nan 8.230 nan 0.000 0.433 326 Y N 1.171 121.427 120.300 -0.073 0.000 2.049 326 Y HA -0.213 4.337 4.550 -0.000 0.000 0.277 326 Y C 2.386 178.221 175.900 -0.109 0.000 1.143 326 Y CA 1.553 59.604 58.100 -0.081 0.000 1.115 326 Y CB -1.058 37.348 38.460 -0.091 0.000 0.975 326 Y HN 0.038 nan 8.280 nan 0.000 0.487 327 G N 0.811 109.349 108.800 -0.437 0.000 2.469 327 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 327 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 327 G C 1.659 176.305 174.900 -0.423 0.000 1.150 327 G CA 1.145 45.905 45.100 -0.567 0.000 0.763 327 G HN 0.470 nan 8.290 nan 0.000 0.561 328 L N 1.984 123.013 121.223 -0.323 0.000 1.956 328 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 328 L C 3.190 179.974 176.870 -0.144 0.000 1.073 328 L CA 2.815 57.539 54.840 -0.192 0.000 0.762 328 L CB -1.029 41.023 42.059 -0.012 0.000 0.889 328 L HN 0.380 nan 8.230 nan 0.000 0.433 329 S N -1.702 113.928 115.700 -0.118 0.000 2.493 329 S HA -0.201 4.269 4.470 -0.000 0.000 0.243 329 S C 1.671 176.183 174.600 -0.146 0.000 0.991 329 S CA 1.017 59.162 58.200 -0.092 0.000 0.957 329 S CB -0.499 62.671 63.200 -0.051 0.000 0.756 329 S HN 0.624 nan 8.310 nan 0.000 0.521 330 Q N 0.280 119.928 119.800 -0.254 0.000 2.392 330 Q HA 0.249 4.589 4.340 -0.000 0.000 0.203 330 Q C 1.601 177.485 176.000 -0.194 0.000 0.917 330 Q CA 0.686 56.325 55.803 -0.273 0.000 0.939 330 Q CB 0.030 28.484 28.738 -0.474 0.000 1.063 330 Q HN 0.818 nan 8.270 nan 0.000 0.516 331 G N 1.330 110.032 108.800 -0.164 0.000 2.159 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 331 G C 0.181 174.997 174.900 -0.140 0.000 0.977 331 G CA 0.210 45.236 45.100 -0.123 0.000 0.652 331 G HN 0.118 nan 8.290 nan 0.000 0.531 332 K N 1.120 121.404 120.400 -0.193 0.000 2.187 332 K HA 0.481 4.801 4.320 -0.000 0.000 0.247 332 K C 1.309 177.800 176.600 -0.183 0.000 1.019 332 K CA 0.409 56.582 56.287 -0.190 0.000 0.893 332 K CB -0.091 32.266 32.500 -0.238 0.000 1.025 332 K HN 0.600 nan 8.250 nan 0.000 0.500 333 T N -3.076 111.381 114.554 -0.161 0.000 2.788 333 T HA 0.085 4.435 4.350 -0.000 0.000 0.287 333 T C 1.498 176.076 174.700 -0.203 0.000 1.007 333 T CA -0.157 61.855 62.100 -0.147 0.000 1.005 333 T CB 0.823 69.619 68.868 -0.120 0.000 1.012 333 T HN 0.307 nan 8.240 nan 0.000 0.530 334 V N 1.236 121.051 119.914 -0.164 0.000 2.231 334 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 334 V C 2.532 178.525 176.094 -0.168 0.000 1.054 334 V CA 2.389 64.609 62.300 -0.132 0.000 1.015 334 V CB -1.228 30.577 31.823 -0.029 0.000 0.638 334 V HN 1.033 nan 8.190 nan 0.000 0.444 335 K N -0.718 119.537 120.400 -0.242 0.000 2.044 335 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 335 K C 2.412 178.936 176.600 -0.127 0.000 1.049 335 K CA 2.584 58.762 56.287 -0.181 0.000 0.927 335 K CB -0.361 32.027 32.500 -0.187 0.000 0.713 335 K HN 0.731 nan 8.250 nan 0.000 0.443 336 Q N -0.357 119.347 119.800 -0.160 0.000 2.167 336 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 336 Q C 2.338 178.189 176.000 -0.249 0.000 0.970 336 Q CA 1.445 57.149 55.803 -0.164 0.000 0.855 336 Q CB -0.020 28.623 28.738 -0.158 0.000 0.911 336 Q HN 0.452 nan 8.270 nan 0.000 0.438 337 C N -0.084 118.980 119.300 -0.392 0.000 2.446 337 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 337 C C 2.422 177.102 174.990 -0.516 0.000 1.275 337 C CA 0.363 58.939 59.018 -0.737 0.000 1.727 337 C CB -0.725 26.045 27.740 -1.616 0.000 2.010 337 C HN 0.479 nan 8.230 nan 0.000 0.486 338 I N 0.336 120.814 120.570 -0.153 0.000 2.361 338 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 338 I C 2.484 178.613 176.117 0.019 0.000 1.133 338 I CA 1.592 62.980 61.300 0.146 0.000 1.413 338 I CB -0.289 37.900 38.000 0.314 0.000 1.073 338 I HN 0.326 nan 8.210 nan 0.000 0.424 339 M N -1.133 118.436 119.600 -0.052 0.000 2.156 339 M HA -0.217 4.263 4.480 -0.000 0.000 0.264 339 M C 2.531 178.777 176.300 -0.090 0.000 1.067 339 M CA 1.354 56.629 55.300 -0.042 0.000 1.131 339 M CB -0.372 32.204 32.600 -0.039 0.000 1.368 339 M HN 0.450 nan 8.290 nan 0.000 0.416 340 C N 0.305 119.515 119.300 -0.151 0.000 2.429 340 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 340 C C 2.805 177.670 174.990 -0.208 0.000 1.262 340 C CA 1.396 60.325 59.018 -0.148 0.000 1.733 340 C CB -1.485 26.193 27.740 -0.103 0.000 2.010 340 C HN 0.709 nan 8.230 nan 0.000 0.483 341 G N 0.104 108.697 108.800 -0.344 0.000 2.459 341 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 341 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 341 G C 1.425 176.203 174.900 -0.203 0.000 1.183 341 G CA 1.272 46.039 45.100 -0.554 0.000 0.776 341 G HN 0.764 nan 8.290 nan 0.000 0.552 342 N N 0.814 119.503 118.700 -0.018 0.000 2.060 342 N HA -0.162 4.578 4.740 -0.000 0.000 0.195 342 N C 2.548 178.076 175.510 0.030 0.000 1.028 342 N CA 1.162 54.294 53.050 0.138 0.000 0.861 342 N CB -0.191 38.374 38.487 0.129 0.000 1.029 342 N HN 0.385 nan 8.380 nan 0.000 0.428 343 A N 0.694 123.485 122.820 -0.048 0.000 1.851 343 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 343 A C 2.539 180.023 177.584 -0.166 0.000 1.195 343 A CA 1.412 53.395 52.037 -0.091 0.000 0.622 343 A CB -1.167 17.769 19.000 -0.108 0.000 0.831 343 A HN 0.511 nan 8.150 nan 0.000 0.444 344 C N -1.022 118.120 119.300 -0.263 0.000 2.393 344 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 344 C C 3.354 178.220 174.990 -0.206 0.000 1.215 344 C CA 1.052 59.814 59.018 -0.426 0.000 1.743 344 C CB -1.517 25.972 27.740 -0.418 0.000 2.044 344 C HN 0.710 nan 8.230 nan 0.000 0.464 345 A N -0.116 122.682 122.820 -0.036 0.000 1.908 345 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 345 A C 2.128 179.742 177.584 0.050 0.000 1.181 345 A CA 1.816 53.896 52.037 0.073 0.000 0.627 345 A CB -0.670 18.443 19.000 0.188 0.000 0.818 345 A HN 0.782 nan 8.150 nan 0.000 0.445 346 Q N -0.627 119.190 119.800 0.030 0.000 2.061 346 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 346 Q C 1.916 177.937 176.000 0.035 0.000 0.984 346 Q CA 1.518 57.345 55.803 0.040 0.000 0.846 346 Q CB -0.374 28.387 28.738 0.039 0.000 0.902 346 Q HN 0.824 nan 8.270 nan 0.000 0.421 347 D N 0.553 120.939 120.400 -0.024 0.000 2.097 347 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 347 D C 1.946 178.230 176.300 -0.027 0.000 0.989 347 D CA 1.062 55.055 54.000 -0.012 0.000 0.827 347 D CB 0.071 40.845 40.800 -0.044 0.000 0.966 347 D HN 0.046 nan 8.370 nan 0.000 0.456 348 V N 2.075 121.972 119.914 -0.027 0.000 2.295 348 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 348 V C 2.624 178.777 176.094 0.098 0.000 1.049 348 V CA 1.814 64.109 62.300 -0.008 0.000 1.024 348 V CB -0.673 31.177 31.823 0.045 0.000 0.648 348 V HN 0.417 nan 8.190 nan 0.000 0.447 349 I N -1.926 118.712 120.570 0.112 0.000 3.083 349 I HA -0.156 4.014 4.170 -0.000 0.000 0.273 349 I C 1.862 178.062 176.117 0.137 0.000 1.297 349 I CA 1.340 62.713 61.300 0.121 0.000 1.452 349 I CB -0.503 37.558 38.000 0.101 0.000 1.078 349 I HN 0.287 nan 8.210 nan 0.000 0.484 350 Q N 0.304 120.225 119.800 0.202 0.000 2.246 350 Q HA 0.270 4.610 4.340 -0.000 0.000 0.202 350 Q C -0.434 175.691 176.000 0.208 0.000 0.883 350 Q CA 0.077 56.002 55.803 0.205 0.000 0.952 350 Q CB 0.247 29.107 28.738 0.203 0.000 1.078 350 Q HN 0.667 nan 8.270 nan 0.000 0.493 351 H N -1.198 117.887 119.070 0.026 0.000 2.895 351 H HA 0.243 4.799 4.556 -0.000 0.000 0.373 351 H C -0.751 174.591 175.328 0.023 0.000 1.174 351 H CA -1.107 54.949 56.048 0.013 0.000 1.144 351 H CB 2.036 31.795 29.762 -0.006 0.000 1.793 351 H HN -0.174 nan 8.280 nan 0.000 0.551 352 V N 2.889 122.873 119.914 0.118 0.000 2.416 352 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 352 V C 1.203 177.360 176.094 0.105 0.000 1.007 352 V CA 1.083 63.433 62.300 0.084 0.000 1.102 352 V CB -0.490 31.363 31.823 0.049 0.000 1.035 352 V HN 1.118 nan 8.190 nan 0.000 0.473 353 G N 4.834 113.703 108.800 0.116 0.000 2.601 353 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 353 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 353 G C -0.302 174.710 174.900 0.187 0.000 1.289 353 G CA 0.125 45.313 45.100 0.147 0.000 0.920 353 G HN 0.893 nan 8.290 nan 0.000 0.571 354 F N 1.354 121.336 119.950 0.054 0.000 2.538 354 F HA 0.514 5.041 4.527 -0.000 0.000 0.371 354 F C 0.844 176.656 175.800 0.020 0.000 1.087 354 F CA 1.043 59.070 58.000 0.045 0.000 1.250 354 F CB 0.947 39.968 39.000 0.036 0.000 1.110 354 F HN 0.658 nan 8.300 nan 0.000 0.570 355 S N 5.747 121.073 115.700 -0.623 0.000 2.568 355 S HA 0.510 4.980 4.470 -0.000 0.000 0.293 355 S C 0.056 174.109 174.600 -0.911 0.000 1.089 355 S CA -0.866 57.013 58.200 -0.536 0.000 0.945 355 S CB 1.580 64.577 63.200 -0.339 0.000 1.077 355 S HN 0.836 nan 8.310 nan 0.000 0.485 356 L N 1.755 122.558 121.223 -0.700 0.000 2.701 356 L HA 0.381 4.721 4.340 -0.000 0.000 0.238 356 L C 0.332 176.557 176.870 -1.075 0.000 1.106 356 L CA 0.212 54.543 54.840 -0.848 0.000 0.898 356 L CB 0.815 42.618 42.059 -0.426 0.000 1.188 356 L HN 0.510 nan 8.230 nan 0.000 0.508 357 S N -0.112 115.103 115.700 -0.809 0.000 2.474 357 S HA 0.576 5.046 4.470 -0.000 0.000 0.321 357 S C -0.622 173.665 174.600 -0.522 0.000 1.080 357 S CA -0.545 57.267 58.200 -0.647 0.000 1.106 357 S CB 0.451 63.469 63.200 -0.303 0.000 0.984 357 S HN -0.017 nan 8.310 nan 0.000 0.464 358 F N 0.000 119.857 119.950 -0.155 0.000 2.286 358 F HA 0.000 4.527 4.527 0.000 0.000 0.279 358 F CA 0.000 57.918 58.000 -0.137 0.000 1.383 358 F CB 0.000 38.905 39.000 -0.158 0.000 1.145 358 F HN 0.000 nan 8.300 nan 0.000 0.574