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 2nqk_1_B DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMNGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI RRRGEDISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.867 176.870 -0.004 0.000 1.165 7 L CA 0.000 54.853 54.840 0.022 0.000 0.813 7 L CB 0.000 42.080 42.059 0.034 0.000 0.961 8 M N 1.552 121.143 119.600 -0.016 0.000 2.233 8 M HA 0.436 4.917 4.480 0.002 0.000 0.355 8 M C 0.232 176.477 176.300 -0.091 0.000 1.191 8 M CA -0.222 55.027 55.300 -0.086 0.000 1.101 8 M CB 1.520 34.018 32.600 -0.171 0.000 1.592 8 M HN 0.278 nan 8.290 nan 0.000 0.461 9 S N 4.836 120.471 115.700 -0.109 0.000 2.592 9 S HA 0.166 4.638 4.470 0.002 0.000 0.271 9 S C 0.956 175.492 174.600 -0.107 0.000 1.326 9 S CA -0.847 57.303 58.200 -0.083 0.000 1.024 9 S CB 1.030 64.185 63.200 -0.074 0.000 0.921 9 S HN 0.992 nan 8.310 nan 0.000 0.527 10 L N 1.402 122.590 121.223 -0.058 0.000 1.994 10 L HA -0.121 4.221 4.340 0.002 0.000 0.208 10 L C 2.441 179.250 176.870 -0.101 0.000 1.071 10 L CA 2.690 57.491 54.840 -0.064 0.000 0.745 10 L CB -0.889 41.183 42.059 0.022 0.000 0.892 10 L HN 1.068 nan 8.230 nan 0.000 0.431 11 D N -1.216 119.140 120.400 -0.074 0.000 2.133 11 D HA -0.230 4.411 4.640 0.002 0.000 0.195 11 D C 1.763 177.992 176.300 -0.119 0.000 0.997 11 D CA 2.194 56.145 54.000 -0.081 0.000 0.840 11 D CB 0.058 40.823 40.800 -0.058 0.000 0.947 11 D HN 0.225 nan 8.370 nan 0.000 0.452 12 T N -0.499 113.967 114.554 -0.147 0.000 2.701 12 T HA -0.051 4.300 4.350 0.002 0.000 0.263 12 T C 2.030 176.563 174.700 -0.278 0.000 1.040 12 T CA 1.679 63.666 62.100 -0.187 0.000 1.147 12 T CB -0.731 68.016 68.868 -0.202 0.000 0.865 12 T HN 0.357 nan 8.240 nan 0.000 0.426 13 A N 1.540 124.124 122.820 -0.393 0.000 1.892 13 A HA -0.079 4.243 4.320 0.002 0.000 0.218 13 A C 2.329 179.757 177.584 -0.260 0.000 1.188 13 A CA 1.373 53.074 52.037 -0.559 0.000 0.631 13 A CB -1.068 17.645 19.000 -0.478 0.000 0.822 13 A HN 0.457 nan 8.150 nan 0.000 0.447 14 L N -0.477 120.624 121.223 -0.203 0.000 2.012 14 L HA -0.265 4.076 4.340 0.002 0.000 0.210 14 L C 2.201 178.977 176.870 -0.157 0.000 1.073 14 L CA 2.415 57.148 54.840 -0.180 0.000 0.748 14 L CB -0.692 41.273 42.059 -0.156 0.000 0.891 14 L HN 0.551 nan 8.230 nan 0.000 0.431 15 N N -0.858 117.763 118.700 -0.132 0.000 2.381 15 N HA -0.218 4.523 4.740 0.002 0.000 0.182 15 N C 1.636 177.102 175.510 -0.073 0.000 1.025 15 N CA 0.846 53.837 53.050 -0.097 0.000 0.888 15 N CB 0.105 38.544 38.487 -0.080 0.000 0.965 15 N HN 0.368 nan 8.380 nan 0.000 0.438 16 E N 0.547 120.702 120.200 -0.076 0.000 2.051 16 E HA -0.051 4.301 4.350 0.002 0.000 0.189 16 E C 1.847 178.476 176.600 0.048 0.000 0.979 16 E CA 0.678 57.086 56.400 0.014 0.000 0.803 16 E CB 0.173 29.896 29.700 0.038 0.000 0.761 16 E HN 0.264 nan 8.360 nan 0.000 0.451 17 M N 0.370 119.935 119.600 -0.058 0.000 2.082 17 M HA -0.233 4.248 4.480 0.002 0.000 0.258 17 M C 2.333 178.494 176.300 -0.233 0.000 1.071 17 M CA 1.580 56.673 55.300 -0.346 0.000 1.103 17 M CB -0.374 31.780 32.600 -0.743 0.000 1.307 17 M HN 0.186 nan 8.290 nan 0.000 0.409 18 L N -0.219 120.886 121.223 -0.196 0.000 2.131 18 L HA -0.173 4.169 4.340 0.002 0.000 0.210 18 L C 2.801 179.618 176.870 -0.087 0.000 1.092 18 L CA 1.406 56.151 54.840 -0.157 0.000 0.759 18 L CB -0.832 41.149 42.059 -0.131 0.000 0.903 18 L HN 0.455 nan 8.230 nan 0.000 0.435 19 S N 0.003 115.676 115.700 -0.044 0.000 2.402 19 S HA -0.138 4.333 4.470 0.002 0.000 0.229 19 S C 1.986 176.613 174.600 0.045 0.000 1.021 19 S CA 0.510 58.712 58.200 0.004 0.000 0.974 19 S CB -0.287 62.925 63.200 0.019 0.000 0.800 19 S HN 0.417 nan 8.310 nan 0.000 0.484 20 R N 0.713 121.250 120.500 0.062 0.000 2.236 20 R HA 0.246 4.588 4.340 0.002 0.000 0.208 20 R C 0.296 176.719 176.300 0.205 0.000 1.036 20 R CA 0.233 56.435 56.100 0.171 0.000 1.001 20 R CB -0.547 29.924 30.300 0.286 0.000 0.896 20 R HN 0.334 nan 8.270 nan 0.000 0.464 21 V N 1.470 121.391 119.914 0.011 0.000 2.785 21 V HA 0.149 4.271 4.120 0.002 0.000 0.300 21 V C 0.341 176.505 176.094 0.116 0.000 1.062 21 V CA 0.157 62.469 62.300 0.022 0.000 1.029 21 V CB 1.816 33.507 31.823 -0.219 0.000 1.024 21 V HN 0.080 nan 8.190 nan 0.000 0.477 22 T N 4.785 119.450 114.554 0.184 0.000 2.965 22 T HA 0.385 4.736 4.350 0.002 0.000 0.306 22 T C -2.629 172.139 174.700 0.114 0.000 0.991 22 T CA -0.811 61.371 62.100 0.138 0.000 1.001 22 T CB 1.576 70.540 68.868 0.159 0.000 0.984 22 T HN 0.463 nan 8.240 nan 0.000 0.446 23 P HA 0.109 nan 4.420 nan 0.000 0.266 23 P C -0.245 177.088 177.300 0.056 0.000 1.193 23 P CA -0.635 62.495 63.100 0.049 0.000 0.770 23 P CB 0.417 32.133 31.700 0.026 0.000 0.836 24 L N 2.373 123.626 121.223 0.052 0.000 2.483 24 L HA 0.091 4.432 4.340 0.002 0.000 0.275 24 L C 1.682 178.571 176.870 0.032 0.000 1.220 24 L CA 1.225 56.092 54.840 0.046 0.000 0.833 24 L CB -0.228 41.856 42.059 0.041 0.000 1.102 24 L HN 0.591 nan 8.230 nan 0.000 0.490 25 T N -1.775 112.796 114.554 0.029 0.000 2.954 25 T HA 0.363 4.715 4.350 0.002 0.000 0.252 25 T C 0.665 175.375 174.700 0.017 0.000 0.983 25 T CA 0.269 62.381 62.100 0.021 0.000 0.941 25 T CB -0.032 68.849 68.868 0.021 0.000 1.141 25 T HN 0.580 nan 8.240 nan 0.000 0.500 26 A N 2.876 125.707 122.820 0.019 0.000 2.567 26 A HA 0.460 4.781 4.320 0.002 0.000 0.240 26 A C 0.474 178.066 177.584 0.013 0.000 1.053 26 A CA -0.249 51.798 52.037 0.016 0.000 0.755 26 A CB -0.127 18.883 19.000 0.017 0.000 0.978 26 A HN 0.749 nan 8.150 nan 0.000 0.507 27 Q N 1.530 121.337 119.800 0.011 0.000 2.495 27 Q HA 0.790 5.131 4.340 0.002 0.000 0.283 27 Q C -1.048 174.957 176.000 0.009 0.000 1.097 27 Q CA -0.832 54.976 55.803 0.009 0.000 0.836 27 Q CB 1.660 30.403 28.738 0.008 0.000 1.426 27 Q HN 0.798 nan 8.270 nan 0.000 0.459 28 E N 0.038 120.242 120.200 0.007 0.000 2.354 28 E HA 0.371 4.722 4.350 0.002 0.000 0.283 28 E C -1.452 175.152 176.600 0.006 0.000 0.938 28 E CA -0.859 55.546 56.400 0.007 0.000 0.777 28 E CB 1.784 31.490 29.700 0.008 0.000 1.222 28 E HN 0.504 nan 8.360 nan 0.000 0.423 29 T N 3.317 117.875 114.554 0.007 0.000 2.771 29 T HA 0.480 4.831 4.350 0.002 0.000 0.291 29 T C -0.273 174.431 174.700 0.008 0.000 0.954 29 T CA -0.375 61.729 62.100 0.007 0.000 1.045 29 T CB 0.203 69.076 68.868 0.008 0.000 0.917 29 T HN 0.305 nan 8.240 nan 0.000 0.484 30 L N 5.341 126.568 121.223 0.007 0.000 2.401 30 L HA 0.505 4.847 4.340 0.002 0.000 0.266 30 L C -2.219 174.656 176.870 0.010 0.000 0.991 30 L CA -2.798 52.047 54.840 0.009 0.000 0.818 30 L CB 2.640 44.705 42.059 0.010 0.000 1.321 30 L HN 0.360 nan 8.230 nan 0.000 0.413 31 P HA 0.059 nan 4.420 nan 0.000 0.268 31 P C 0.978 178.287 177.300 0.016 0.000 1.204 31 P CA -0.175 62.933 63.100 0.014 0.000 0.768 31 P CB 0.915 32.623 31.700 0.014 0.000 0.842 32 L N 3.284 124.516 121.223 0.015 0.000 2.064 32 L HA -0.211 4.131 4.340 0.002 0.000 0.216 32 L C 2.515 179.402 176.870 0.029 0.000 1.077 32 L CA 1.598 56.447 54.840 0.015 0.000 0.766 32 L CB -1.077 40.992 42.059 0.016 0.000 0.890 32 L HN 0.248 nan 8.230 nan 0.000 0.435 33 V N -0.450 119.484 119.914 0.033 0.000 2.867 33 V HA -0.259 3.862 4.120 0.002 0.000 0.260 33 V C 2.004 178.130 176.094 0.052 0.000 1.099 33 V CA 1.678 64.004 62.300 0.043 0.000 1.122 33 V CB -0.248 31.593 31.823 0.029 0.000 0.708 33 V HN 0.544 nan 8.190 nan 0.000 0.490 34 Q N -2.099 117.727 119.800 0.043 0.000 2.247 34 Q HA 0.122 4.464 4.340 0.002 0.000 0.204 34 Q C 1.425 177.457 176.000 0.053 0.000 0.872 34 Q CA 0.267 56.098 55.803 0.046 0.000 0.951 34 Q CB 0.341 29.096 28.738 0.029 0.000 1.099 34 Q HN 0.672 nan 8.270 nan 0.000 0.501 35 C N 0.601 119.932 119.300 0.052 0.000 2.688 35 C HA 0.251 4.713 4.460 0.002 0.000 0.297 35 C C 0.443 175.442 174.990 0.016 0.000 1.308 35 C CA -0.869 58.160 59.018 0.019 0.000 1.726 35 C CB -1.498 26.229 27.740 -0.021 0.000 1.982 35 C HN 0.364 nan 8.230 nan 0.000 0.604 36 F N 1.380 121.311 119.950 -0.031 0.000 2.538 36 F HA 0.446 4.974 4.527 0.002 0.000 0.371 36 F C 1.428 177.208 175.800 -0.033 0.000 1.087 36 F CA 1.930 59.909 58.000 -0.035 0.000 1.250 36 F CB 0.518 39.502 39.000 -0.026 0.000 1.110 36 F HN 0.462 nan 8.300 nan 0.000 0.570 37 G N 3.878 112.406 108.800 -0.453 0.000 2.212 37 G HA2 -0.278 3.684 3.960 0.002 0.000 0.266 37 G HA3 -0.278 3.684 3.960 0.002 0.000 0.266 37 G C 0.566 175.396 174.900 -0.117 0.000 0.978 37 G CA -0.107 44.880 45.100 -0.188 0.000 0.632 37 G HN 0.592 nan 8.290 nan 0.000 0.537 38 R N 0.044 120.477 120.500 -0.112 0.000 2.560 38 R HA 0.538 4.879 4.340 0.002 0.000 0.270 38 R C 0.571 176.814 176.300 -0.096 0.000 1.074 38 R CA -0.640 55.417 56.100 -0.072 0.000 1.140 38 R CB 0.451 30.725 30.300 -0.042 0.000 1.073 38 R HN 0.214 nan 8.270 nan 0.000 0.527 39 I N 2.985 123.517 120.570 -0.064 0.000 2.336 39 I HA 0.228 4.400 4.170 0.002 0.000 0.292 39 I C 0.769 176.858 176.117 -0.047 0.000 0.991 39 I CA -0.844 60.419 61.300 -0.061 0.000 1.227 39 I CB 0.723 38.698 38.000 -0.041 0.000 1.366 39 I HN 0.324 nan 8.210 nan 0.000 0.466 40 L N 5.021 126.214 121.223 -0.051 0.000 2.513 40 L HA 0.023 4.364 4.340 0.002 0.000 0.272 40 L C 1.497 178.361 176.870 -0.009 0.000 1.187 40 L CA 0.017 54.840 54.840 -0.028 0.000 0.895 40 L CB 1.044 43.093 42.059 -0.017 0.000 1.147 40 L HN 0.817 nan 8.230 nan 0.000 0.483 41 A N 2.905 125.724 122.820 -0.003 0.000 1.930 41 A HA 0.057 4.379 4.320 0.002 0.000 0.215 41 A C 0.916 178.506 177.584 0.010 0.000 1.176 41 A CA 0.678 52.717 52.037 0.004 0.000 0.632 41 A CB 0.095 19.097 19.000 0.005 0.000 0.819 41 A HN 0.652 nan 8.150 nan 0.000 0.445 42 S N 0.190 115.898 115.700 0.014 0.000 2.599 42 S HA 0.446 4.918 4.470 0.002 0.000 0.294 42 S C -1.460 173.158 174.600 0.029 0.000 1.094 42 S CA -0.881 57.330 58.200 0.018 0.000 0.931 42 S CB 1.309 64.519 63.200 0.016 0.000 1.093 42 S HN 0.310 nan 8.310 nan 0.000 0.488 43 D N 1.577 121.995 120.400 0.030 0.000 2.488 43 D HA 0.119 4.761 4.640 0.002 0.000 0.238 43 D C -0.308 176.021 176.300 0.049 0.000 1.138 43 D CA 0.225 54.250 54.000 0.042 0.000 0.873 43 D CB 0.464 41.279 40.800 0.025 0.000 1.183 43 D HN 0.141 nan 8.370 nan 0.000 0.458 44 V N 3.740 123.703 119.914 0.082 0.000 2.405 44 V HA 0.068 4.190 4.120 0.002 0.000 0.264 44 V C 0.364 176.480 176.094 0.036 0.000 1.048 44 V CA -0.373 61.977 62.300 0.083 0.000 0.966 44 V CB 1.055 32.983 31.823 0.175 0.000 1.015 44 V HN 0.209 nan 8.190 nan 0.000 0.477 45 V N 4.839 124.763 119.914 0.018 0.000 2.439 45 V HA 0.267 4.388 4.120 0.002 0.000 0.282 45 V C 0.621 176.710 176.094 -0.007 0.000 1.039 45 V CA -0.184 62.113 62.300 -0.004 0.000 0.913 45 V CB 1.909 33.730 31.823 -0.003 0.000 0.983 45 V HN 0.856 nan 8.190 nan 0.000 0.460 46 S N 7.057 122.741 115.700 -0.025 0.000 2.488 46 S HA 0.228 4.699 4.470 0.002 0.000 0.278 46 S C -1.040 173.546 174.600 -0.023 0.000 1.259 46 S CA -0.944 57.240 58.200 -0.027 0.000 1.061 46 S CB 0.806 63.979 63.200 -0.046 0.000 0.910 46 S HN 0.709 nan 8.310 nan 0.000 0.491 47 P HA 0.175 nan 4.420 nan 0.000 0.245 47 P C -0.464 176.817 177.300 -0.032 0.000 1.206 47 P CA 0.322 63.410 63.100 -0.020 0.000 0.781 47 P CB 0.005 31.698 31.700 -0.012 0.000 0.994 48 L N -1.734 119.465 121.223 -0.040 0.000 2.327 48 L HA 0.577 4.918 4.340 0.002 0.000 0.258 48 L C -0.159 176.673 176.870 -0.063 0.000 1.024 48 L CA -1.164 53.640 54.840 -0.060 0.000 0.825 48 L CB 1.156 43.172 42.059 -0.072 0.000 1.386 48 L HN -0.356 nan 8.230 nan 0.000 0.417 49 D N 0.904 121.254 120.400 -0.082 0.000 2.256 49 D HA 0.429 5.071 4.640 0.002 0.000 0.250 49 D C -0.941 175.314 176.300 -0.076 0.000 1.093 49 D CA -0.031 53.926 54.000 -0.073 0.000 0.882 49 D CB 2.690 43.446 40.800 -0.074 0.000 1.185 49 D HN 0.122 nan 8.370 nan 0.000 0.437 50 V N 4.782 124.665 119.914 -0.053 0.000 2.407 50 V HA 0.268 4.389 4.120 0.002 0.000 0.291 50 V C -2.127 173.953 176.094 -0.024 0.000 1.018 50 V CA -1.584 60.693 62.300 -0.039 0.000 0.842 50 V CB 1.970 33.774 31.823 -0.031 0.000 0.996 50 V HN 0.401 nan 8.190 nan 0.000 0.426 51 P HA 0.164 nan 4.420 nan 0.000 0.274 51 P C 0.890 178.160 177.300 -0.050 0.000 1.237 51 P CA 0.020 63.113 63.100 -0.011 0.000 0.793 51 P CB 1.296 33.010 31.700 0.024 0.000 0.977 52 G N 0.334 109.072 108.800 -0.102 0.000 2.464 52 G HA2 0.013 3.974 3.960 0.002 0.000 0.217 52 G HA3 0.013 3.974 3.960 0.002 0.000 0.217 52 G C 0.085 174.707 174.900 -0.463 0.000 1.138 52 G CA 0.293 45.216 45.100 -0.296 0.000 0.793 52 G HN 0.448 nan 8.290 nan 0.000 0.539 53 F N -0.572 119.390 119.950 0.021 0.000 2.588 53 F HA 0.325 4.853 4.527 0.002 0.000 0.314 53 F C -0.869 174.942 175.800 0.019 0.000 1.069 53 F CA -1.322 56.692 58.000 0.023 0.000 0.931 53 F CB 1.950 40.967 39.000 0.027 0.000 1.260 53 F HN -0.253 nan 8.300 nan 0.000 0.465 54 D N 2.719 123.271 120.400 0.253 0.000 2.359 54 D HA 0.034 4.676 4.640 0.002 0.000 0.273 54 D C -0.182 176.185 176.300 0.112 0.000 1.362 54 D CA 0.262 54.344 54.000 0.137 0.000 1.010 54 D CB -0.173 40.692 40.800 0.109 0.000 1.090 54 D HN 0.434 nan 8.370 nan 0.000 0.521 55 N N 0.026 118.781 118.700 0.092 0.000 2.530 55 N HA 0.225 4.967 4.740 0.002 0.000 0.283 55 N C -0.467 175.060 175.510 0.028 0.000 1.238 55 N CA -0.689 52.396 53.050 0.059 0.000 0.971 55 N CB 1.127 39.657 38.487 0.070 0.000 1.195 55 N HN 0.100 nan 8.380 nan 0.000 0.583 56 S N -1.423 114.279 115.700 0.004 0.000 2.480 56 S HA 0.486 4.957 4.470 0.002 0.000 0.286 56 S C 0.900 175.497 174.600 -0.005 0.000 1.180 56 S CA -0.367 57.828 58.200 -0.009 0.000 1.075 56 S CB 0.661 63.836 63.200 -0.043 0.000 0.996 56 S HN 0.701 nan 8.310 nan 0.000 0.487 57 A N 5.594 128.415 122.820 0.001 0.000 1.968 57 A HA 0.254 4.576 4.320 0.002 0.000 0.217 57 A C 0.880 178.459 177.584 -0.009 0.000 1.169 57 A CA 0.886 52.925 52.037 0.002 0.000 0.638 57 A CB -0.233 18.772 19.000 0.008 0.000 0.812 57 A HN 0.797 nan 8.150 nan 0.000 0.446 58 M N -1.629 117.959 119.600 -0.019 0.000 2.755 58 M HA 0.288 4.770 4.480 0.002 0.000 0.298 58 M C -0.837 175.423 176.300 -0.067 0.000 1.251 58 M CA -0.586 54.695 55.300 -0.033 0.000 0.817 58 M CB 1.379 33.966 32.600 -0.021 0.000 1.760 58 M HN 0.061 nan 8.290 nan 0.000 0.473 59 N N 0.515 119.166 118.700 -0.082 0.000 2.414 59 N HA 0.519 5.260 4.740 0.002 0.000 0.256 59 N C -0.497 174.903 175.510 -0.184 0.000 1.029 59 N CA 0.249 53.217 53.050 -0.137 0.000 0.948 59 N CB 1.274 39.693 38.487 -0.113 0.000 1.102 59 N HN 0.853 nan 8.380 nan 0.000 0.496 60 G N 2.224 110.843 108.800 -0.302 0.000 2.649 60 G HA2 0.129 4.090 3.960 0.002 0.000 0.078 60 G HA3 0.129 4.090 3.960 0.002 0.000 0.078 60 G C -2.006 172.475 174.900 -0.699 0.000 1.110 60 G CA -0.322 44.523 45.100 -0.426 0.000 1.269 60 G HN 0.443 nan 8.290 nan 0.000 0.581 61 Y N 0.679 120.966 120.300 -0.022 0.000 2.442 61 Y HA 0.720 5.271 4.550 0.002 0.000 0.344 61 Y C 0.380 176.295 175.900 0.024 0.000 0.976 61 Y CA -0.439 57.667 58.100 0.010 0.000 1.040 61 Y CB 2.405 40.968 38.460 0.171 0.000 1.228 61 Y HN 0.738 nan 8.280 nan 0.000 0.451 62 A N 3.055 125.897 122.820 0.037 0.000 2.309 62 A HA 0.691 5.012 4.320 0.002 0.000 0.290 62 A C -0.237 177.421 177.584 0.124 0.000 1.206 62 A CA -0.343 51.686 52.037 -0.013 0.000 0.850 62 A CB -0.360 18.479 19.000 -0.269 0.000 1.118 62 A HN 0.772 nan 8.150 nan 0.000 0.523 63 V N 0.715 120.771 119.914 0.237 0.000 3.155 63 V HA 0.820 4.941 4.120 0.002 0.000 0.313 63 V C -0.312 175.941 176.094 0.265 0.000 1.162 63 V CA -1.314 61.143 62.300 0.262 0.000 1.048 63 V CB 1.711 33.518 31.823 -0.027 0.000 1.092 63 V HN 0.882 nan 8.190 nan 0.000 0.447 64 R N 0.079 120.638 120.500 0.099 0.000 2.740 64 R HA 0.641 4.982 4.340 0.002 0.000 0.282 64 R C 0.500 176.756 176.300 -0.073 0.000 0.969 64 R CA -0.799 55.284 56.100 -0.029 0.000 0.918 64 R CB 2.137 32.323 30.300 -0.190 0.000 1.175 64 R HN 0.732 nan 8.270 nan 0.000 0.464 65 L N 1.186 122.372 121.223 -0.061 0.000 2.217 65 L HA -0.050 4.291 4.340 0.002 0.000 0.211 65 L C 2.235 179.059 176.870 -0.077 0.000 1.107 65 L CA 1.320 56.123 54.840 -0.061 0.000 0.783 65 L CB -0.297 41.740 42.059 -0.036 0.000 0.919 65 L HN 0.800 nan 8.230 nan 0.000 0.442 66 A N -0.178 122.590 122.820 -0.088 0.000 1.969 66 A HA -0.171 4.150 4.320 0.002 0.000 0.218 66 A C 1.891 179.416 177.584 -0.099 0.000 1.169 66 A CA 1.577 53.562 52.037 -0.088 0.000 0.635 66 A CB -0.303 18.640 19.000 -0.095 0.000 0.810 66 A HN 0.334 nan 8.150 nan 0.000 0.445 67 D N -0.030 120.297 120.400 -0.122 0.000 2.194 67 D HA -0.053 4.588 4.640 0.002 0.000 0.204 67 D C 1.798 178.006 176.300 -0.154 0.000 0.964 67 D CA 0.655 54.578 54.000 -0.128 0.000 0.846 67 D CB -0.160 40.562 40.800 -0.130 0.000 0.962 67 D HN 0.329 nan 8.370 nan 0.000 0.490 68 I N 1.386 121.848 120.570 -0.181 0.000 2.439 68 I HA -0.120 4.051 4.170 0.002 0.000 0.251 68 I C 2.432 178.484 176.117 -0.108 0.000 1.139 68 I CA 0.415 61.592 61.300 -0.204 0.000 1.438 68 I CB -0.910 36.963 38.000 -0.212 0.000 1.085 68 I HN -0.138 nan 8.210 nan 0.000 0.427 69 A N 1.092 123.863 122.820 -0.082 0.000 1.940 69 A HA -0.216 4.106 4.320 0.002 0.000 0.219 69 A C 2.457 180.013 177.584 -0.045 0.000 1.176 69 A CA 2.048 54.053 52.037 -0.053 0.000 0.631 69 A CB -0.775 18.196 19.000 -0.049 0.000 0.814 69 A HN 0.546 nan 8.150 nan 0.000 0.446 70 S N -1.113 114.554 115.700 -0.054 0.000 2.500 70 S HA 0.211 4.682 4.470 0.002 0.000 0.239 70 S C 1.642 176.223 174.600 -0.032 0.000 0.989 70 S CA 1.327 59.502 58.200 -0.042 0.000 0.951 70 S CB -0.905 62.267 63.200 -0.047 0.000 0.759 70 S HN 1.997 nan 8.310 nan 0.000 0.523 71 G N 0.928 109.708 108.800 -0.034 0.000 2.186 71 G HA2 -0.344 3.618 3.960 0.002 0.000 0.266 71 G HA3 -0.344 3.618 3.960 0.002 0.000 0.266 71 G C -0.108 174.791 174.900 -0.001 0.000 0.982 71 G CA 0.724 45.816 45.100 -0.013 0.000 0.670 71 G HN 1.012 nan 8.290 nan 0.000 0.533 72 Q N -0.417 119.377 119.800 -0.012 0.000 2.248 72 Q HA 0.730 5.071 4.340 0.002 0.000 0.263 72 Q C -2.903 173.103 176.000 0.010 0.000 1.007 72 Q CA -2.481 53.322 55.803 -0.000 0.000 0.877 72 Q CB 1.403 30.137 28.738 -0.007 0.000 1.315 72 Q HN 0.126 nan 8.270 nan 0.000 0.454 73 P HA 0.008 nan 4.420 nan 0.000 0.262 73 P C -1.046 176.267 177.300 0.021 0.000 1.199 73 P CA 0.129 63.250 63.100 0.035 0.000 0.763 73 P CB 0.125 31.836 31.700 0.019 0.000 0.790 74 L N 3.509 124.749 121.223 0.028 0.000 2.277 74 L HA 0.592 4.933 4.340 0.002 0.000 0.284 74 L C -2.528 174.358 176.870 0.027 0.000 1.028 74 L CA -2.711 52.137 54.840 0.013 0.000 0.835 74 L CB 1.374 43.417 42.059 -0.027 0.000 1.215 74 L HN 0.101 nan 8.230 nan 0.000 0.425 75 P HA -0.044 nan 4.420 nan 0.000 0.269 75 P C -0.169 177.153 177.300 0.037 0.000 1.211 75 P CA -0.098 63.018 63.100 0.027 0.000 0.781 75 P CB 0.843 32.561 31.700 0.030 0.000 0.877 76 V N 1.708 121.639 119.914 0.029 0.000 2.372 76 V HA 0.180 4.301 4.120 0.002 0.000 0.261 76 V C 1.656 177.743 176.094 -0.011 0.000 1.055 76 V CA 0.441 62.753 62.300 0.020 0.000 0.930 76 V CB -0.101 31.748 31.823 0.043 0.000 1.031 76 V HN 0.691 nan 8.190 nan 0.000 0.479 77 A N 3.974 126.769 122.820 -0.041 0.000 2.119 77 A HA 0.563 4.884 4.320 0.002 0.000 0.216 77 A C 1.175 178.680 177.584 -0.132 0.000 1.152 77 A CA 1.081 53.103 52.037 -0.025 0.000 0.708 77 A CB -0.095 18.949 19.000 0.074 0.000 0.805 77 A HN 1.222 nan 8.150 nan 0.000 0.460 78 G N -1.566 107.038 108.800 -0.328 0.000 2.317 78 G HA2 0.462 4.423 3.960 0.002 0.000 0.293 78 G HA3 0.462 4.423 3.960 0.002 0.000 0.293 78 G C -1.592 172.978 174.900 -0.550 0.000 1.287 78 G CA -0.785 44.031 45.100 -0.472 0.000 0.850 78 G HN 0.160 nan 8.290 nan 0.000 0.515 79 K N -0.748 119.364 120.400 -0.480 0.000 2.435 79 K HA 0.753 5.074 4.320 0.002 0.000 0.251 79 K C -1.149 175.223 176.600 -0.380 0.000 0.954 79 K CA -0.779 55.233 56.287 -0.460 0.000 0.820 79 K CB 2.310 34.563 32.500 -0.411 0.000 1.292 79 K HN 0.543 nan 8.250 nan 0.000 0.436 80 S N 2.223 117.619 115.700 -0.507 0.000 2.779 80 S HA 0.567 5.039 4.470 0.002 0.000 0.293 80 S C -1.361 173.021 174.600 -0.363 0.000 1.150 80 S CA -0.728 57.303 58.200 -0.280 0.000 1.057 80 S CB 0.099 63.167 63.200 -0.220 0.000 1.021 80 S HN 0.409 nan 8.310 nan 0.000 0.485 81 F N 2.262 122.181 119.950 -0.052 0.000 2.461 81 F HA 0.674 5.202 4.527 0.002 0.000 0.332 81 F C 1.676 177.459 175.800 -0.028 0.000 1.073 81 F CA -0.557 57.418 58.000 -0.043 0.000 1.017 81 F CB 0.304 39.288 39.000 -0.027 0.000 1.301 81 F HN 0.617 nan 8.300 nan 0.000 0.492 82 A N 0.849 123.783 122.820 0.189 0.000 1.865 82 A HA -0.037 4.284 4.320 0.002 0.000 0.217 82 A C 2.194 179.845 177.584 0.111 0.000 1.191 82 A CA 2.118 54.224 52.037 0.114 0.000 0.623 82 A CB -1.562 17.494 19.000 0.092 0.000 0.826 82 A HN 0.932 nan 8.150 nan 0.000 0.444 83 G N -2.123 106.742 108.800 0.108 0.000 2.712 83 G HA2 0.182 4.143 3.960 0.002 0.000 0.212 83 G HA3 0.182 4.143 3.960 0.002 0.000 0.212 83 G C 0.862 175.811 174.900 0.081 0.000 1.142 83 G CA 0.908 46.052 45.100 0.073 0.000 0.789 83 G HN 0.516 nan 8.290 nan 0.000 0.535 84 Q N 0.794 120.674 119.800 0.134 0.000 2.965 84 Q HA 0.359 4.700 4.340 0.002 0.000 0.288 84 Q C -2.662 173.438 176.000 0.167 0.000 0.974 84 Q CA -2.042 53.854 55.803 0.155 0.000 0.849 84 Q CB 1.539 30.370 28.738 0.155 0.000 1.280 84 Q HN 0.009 nan 8.270 nan 0.000 0.441 85 P HA -0.135 nan 4.420 nan 0.000 0.264 85 P C -1.284 175.928 177.300 -0.146 0.000 1.179 85 P CA 0.292 63.343 63.100 -0.081 0.000 0.763 85 P CB 0.211 31.812 31.700 -0.165 0.000 0.806 86 Y N 2.752 122.860 120.300 -0.321 0.000 2.335 86 Y HA 0.136 4.687 4.550 0.002 0.000 0.331 86 Y C 0.874 176.496 175.900 -0.463 0.000 1.094 86 Y CA 0.327 58.260 58.100 -0.279 0.000 1.253 86 Y CB 0.581 38.898 38.460 -0.239 0.000 1.203 86 Y HN 0.515 nan 8.280 nan 0.000 0.508 87 H N 3.015 121.738 119.070 -0.579 0.000 2.767 87 H HA 0.274 4.831 4.556 0.002 0.000 0.260 87 H C 0.769 175.735 175.328 -0.604 0.000 1.172 87 H CA -0.015 55.767 56.048 -0.443 0.000 1.048 87 H CB 0.585 30.207 29.762 -0.233 0.000 1.697 87 H HN 0.805 nan 8.280 nan 0.000 0.606 88 G N -0.028 108.011 108.800 -1.269 0.000 2.582 88 G HA2 -0.005 3.956 3.960 0.002 0.000 0.232 88 G HA3 -0.005 3.956 3.960 0.002 0.000 0.232 88 G C 0.761 175.580 174.900 -0.136 0.000 1.458 88 G CA -0.275 44.405 45.100 -0.700 0.000 1.062 88 G HN 0.352 nan 8.290 nan 0.000 0.566 89 E N -1.951 118.351 120.200 0.169 0.000 2.112 89 E HA -0.063 4.288 4.350 0.002 0.000 0.190 89 E C 0.219 177.034 176.600 0.358 0.000 0.979 89 E CA -0.276 56.256 56.400 0.220 0.000 0.814 89 E CB 0.022 29.825 29.700 0.172 0.000 0.762 89 E HN 0.350 nan 8.360 nan 0.000 0.460 90 W N 1.748 123.194 121.300 0.243 0.000 6.880 90 W HA -0.143 4.519 4.660 0.002 0.000 0.423 90 W C -2.286 174.273 176.519 0.067 0.000 1.695 90 W CA -0.164 57.266 57.345 0.142 0.000 1.126 90 W CB -1.689 27.859 29.460 0.147 0.000 2.925 90 W HN 0.108 nan 8.180 nan 0.000 1.530 91 P HA 0.257 nan 4.420 nan 0.000 0.271 91 P C 1.045 178.336 177.300 -0.015 0.000 1.238 91 P CA 1.071 64.223 63.100 0.086 0.000 0.794 91 P CB 0.294 32.050 31.700 0.094 0.000 0.959 92 A N 1.318 124.104 122.820 -0.057 0.000 1.842 92 A HA -0.089 4.232 4.320 0.002 0.000 0.217 92 A C 1.851 179.385 177.584 -0.083 0.000 1.206 92 A CA 2.103 54.076 52.037 -0.107 0.000 0.630 92 A CB -1.865 17.090 19.000 -0.076 0.000 0.839 92 A HN 0.643 nan 8.150 nan 0.000 0.447 93 G N -0.208 108.574 108.800 -0.030 0.000 3.530 93 G HA2 0.422 4.383 3.960 0.002 0.000 0.269 93 G HA3 0.422 4.383 3.960 0.002 0.000 0.269 93 G C 0.315 175.231 174.900 0.026 0.000 1.314 93 G CA 0.741 45.831 45.100 -0.017 0.000 1.441 93 G HN 0.904 nan 8.290 nan 0.000 0.595 94 T N -3.001 111.605 114.554 0.086 0.000 2.838 94 T HA 0.658 5.009 4.350 0.002 0.000 0.292 94 T C -0.268 174.637 174.700 0.342 0.000 1.113 94 T CA -0.573 61.633 62.100 0.176 0.000 1.008 94 T CB 1.982 70.978 68.868 0.212 0.000 1.259 94 T HN 0.698 nan 8.240 nan 0.000 0.520 95 C N 0.452 119.896 119.300 0.240 0.000 3.090 95 C HA 0.864 5.325 4.460 0.002 0.000 0.305 95 C C -1.290 173.625 174.990 -0.126 0.000 1.292 95 C CA -1.088 58.037 59.018 0.178 0.000 1.482 95 C CB 0.666 28.502 27.740 0.161 0.000 1.897 95 C HN 0.924 nan 8.230 nan 0.000 0.469 96 I N 2.467 122.817 120.570 -0.366 0.000 2.355 96 I HA 0.430 4.601 4.170 0.002 0.000 0.288 96 I C 0.349 176.277 176.117 -0.315 0.000 0.999 96 I CA -0.156 60.810 61.300 -0.556 0.000 1.163 96 I CB 1.180 38.571 38.000 -1.014 0.000 1.316 96 I HN 0.935 nan 8.210 nan 0.000 0.454 97 R N 6.255 126.587 120.500 -0.280 0.000 2.449 97 R HA 0.473 4.814 4.340 0.002 0.000 0.296 97 R C -1.055 174.950 176.300 -0.492 0.000 1.047 97 R CA 0.323 56.182 56.100 -0.403 0.000 1.018 97 R CB 0.612 30.699 30.300 -0.356 0.000 0.962 97 R HN 0.734 nan 8.270 nan 0.000 0.428 98 I N 3.956 124.237 120.570 -0.481 0.000 2.828 98 I HA 0.413 4.584 4.170 0.002 0.000 0.302 98 I C -1.295 174.612 176.117 -0.349 0.000 1.101 98 I CA -1.406 59.655 61.300 -0.398 0.000 1.031 98 I CB 2.056 39.885 38.000 -0.284 0.000 1.231 98 I HN 0.688 nan 8.210 nan 0.000 0.427 99 M N 3.145 122.579 119.600 -0.276 0.000 2.664 99 M HA 0.421 4.903 4.480 0.002 0.000 0.314 99 M C -0.318 175.927 176.300 -0.092 0.000 1.200 99 M CA -0.290 54.907 55.300 -0.171 0.000 0.916 99 M CB 2.045 34.578 32.600 -0.112 0.000 1.717 99 M HN 0.472 nan 8.290 nan 0.000 0.470 100 T N 1.715 116.235 114.554 -0.057 0.000 2.928 100 T HA 0.395 4.747 4.350 0.002 0.000 0.305 100 T C 1.011 175.708 174.700 -0.005 0.000 1.035 100 T CA 1.485 63.568 62.100 -0.029 0.000 1.145 100 T CB 0.003 68.860 68.868 -0.019 0.000 0.963 100 T HN 0.964 nan 8.240 nan 0.000 0.545 101 G N 1.835 110.637 108.800 0.003 0.000 2.217 101 G HA2 -0.105 3.857 3.960 0.002 0.000 0.246 101 G HA3 -0.105 3.857 3.960 0.002 0.000 0.246 101 G C 0.284 175.204 174.900 0.033 0.000 0.990 101 G CA -0.053 45.062 45.100 0.025 0.000 0.627 101 G HN 1.160 nan 8.290 nan 0.000 0.522 102 A N 1.557 124.382 122.820 0.007 0.000 2.340 102 A HA 0.698 5.019 4.320 0.002 0.000 0.268 102 A C -1.806 175.770 177.584 -0.012 0.000 1.100 102 A CA -0.903 51.133 52.037 -0.001 0.000 0.803 102 A CB 0.513 19.484 19.000 -0.048 0.000 1.043 102 A HN 0.217 nan 8.150 nan 0.000 0.488 103 P HA 0.123 nan 4.420 nan 0.000 0.276 103 P C -0.167 177.079 177.300 -0.091 0.000 1.264 103 P CA 0.067 63.140 63.100 -0.044 0.000 0.769 103 P CB 0.568 32.188 31.700 -0.134 0.000 0.840 104 V N 7.587 127.469 119.914 -0.052 0.000 2.539 104 V HA -0.034 4.088 4.120 0.002 0.000 0.300 104 V C -1.208 174.851 176.094 -0.057 0.000 1.019 104 V CA -0.383 61.885 62.300 -0.053 0.000 1.160 104 V CB -0.406 31.421 31.823 0.007 0.000 0.901 104 V HN 0.609 nan 8.190 nan 0.000 0.481 105 P HA 0.137 nan 4.420 nan 0.000 0.271 105 P C -0.189 177.218 177.300 0.178 0.000 1.218 105 P CA -0.457 62.624 63.100 -0.032 0.000 0.780 105 P CB 0.570 32.165 31.700 -0.176 0.000 0.901 106 E N 0.846 121.156 120.200 0.184 0.000 2.694 106 E HA 0.159 4.511 4.350 0.002 0.000 0.250 106 E C 1.110 177.887 176.600 0.295 0.000 0.963 106 E CA 1.141 57.661 56.400 0.200 0.000 0.949 106 E CB -0.486 29.298 29.700 0.140 0.000 0.911 106 E HN 0.836 nan 8.360 nan 0.000 0.500 107 G N 2.521 111.436 108.800 0.192 0.000 2.163 107 G HA2 -0.275 3.686 3.960 0.002 0.000 0.213 107 G HA3 -0.275 3.686 3.960 0.002 0.000 0.213 107 G C 0.545 175.513 174.900 0.114 0.000 0.991 107 G CA -0.201 44.948 45.100 0.081 0.000 0.653 107 G HN 0.663 nan 8.290 nan 0.000 0.518 108 C N -0.325 119.158 119.300 0.305 0.000 2.832 108 C HA 0.553 5.014 4.460 0.002 0.000 0.299 108 C C 1.805 176.888 174.990 0.156 0.000 1.440 108 C CA 1.279 60.498 59.018 0.334 0.000 2.191 108 C CB 0.544 28.428 27.740 0.242 0.000 2.243 108 C HN 0.645 nan 8.230 nan 0.000 0.720 109 E N -1.102 119.180 120.200 0.137 0.000 2.090 109 E HA 0.253 4.604 4.350 0.002 0.000 0.208 109 E C -0.420 176.224 176.600 0.072 0.000 1.032 109 E CA 0.514 56.959 56.400 0.076 0.000 1.430 109 E CB 0.291 30.017 29.700 0.043 0.000 3.680 109 E HN 0.768 nan 8.360 nan 0.000 1.007 110 A N 0.726 123.602 122.820 0.093 0.000 2.586 110 A HA 0.667 4.988 4.320 0.002 0.000 0.290 110 A C -1.500 176.146 177.584 0.103 0.000 1.086 110 A CA -0.494 51.594 52.037 0.085 0.000 0.665 110 A CB 1.512 20.557 19.000 0.075 0.000 1.279 110 A HN -0.046 nan 8.150 nan 0.000 0.423 111 V N -0.259 119.712 119.914 0.094 0.000 2.914 111 V HA 0.775 4.896 4.120 0.002 0.000 0.314 111 V C -0.473 175.703 176.094 0.137 0.000 1.084 111 V CA -0.657 61.707 62.300 0.106 0.000 0.963 111 V CB 1.772 33.623 31.823 0.047 0.000 1.025 111 V HN 0.860 nan 8.190 nan 0.000 0.432 112 V N 3.166 123.197 119.914 0.196 0.000 2.914 112 V HA 0.544 4.666 4.120 0.002 0.000 0.314 112 V C -0.090 176.073 176.094 0.115 0.000 1.084 112 V CA -0.738 61.678 62.300 0.193 0.000 0.963 112 V CB 2.065 34.099 31.823 0.352 0.000 1.025 112 V HN 0.940 nan 8.190 nan 0.000 0.432 113 M N 2.396 122.028 119.600 0.054 0.000 2.288 113 M HA 0.387 4.868 4.480 0.002 0.000 0.334 113 M C 1.108 177.415 176.300 0.012 0.000 1.150 113 M CA -0.361 54.944 55.300 0.008 0.000 1.118 113 M CB 0.414 33.012 32.600 -0.004 0.000 1.501 113 M HN 0.747 nan 8.290 nan 0.000 0.462 114 Q N -0.102 119.695 119.800 -0.005 0.000 2.439 114 Q HA -0.155 4.187 4.340 0.002 0.000 0.211 114 Q C 0.559 176.552 176.000 -0.013 0.000 0.978 114 Q CA 1.286 57.111 55.803 0.037 0.000 0.897 114 Q CB -0.174 28.565 28.738 0.002 0.000 0.956 114 Q HN 0.744 nan 8.270 nan 0.000 0.483 115 E N 2.041 122.226 120.200 -0.025 0.000 2.046 115 E HA -0.091 4.260 4.350 0.002 0.000 0.190 115 E C 0.632 177.204 176.600 -0.046 0.000 0.982 115 E CA 1.134 57.516 56.400 -0.030 0.000 0.800 115 E CB -0.009 29.679 29.700 -0.020 0.000 0.756 115 E HN 0.606 nan 8.360 nan 0.000 0.449 116 Q N 0.108 119.876 119.800 -0.054 0.000 2.938 116 Q HA 0.237 4.579 4.340 0.002 0.000 0.343 116 Q C -0.654 175.235 176.000 -0.185 0.000 1.185 116 Q CA 0.121 55.880 55.803 -0.074 0.000 0.939 116 Q CB 0.240 28.961 28.738 -0.029 0.000 1.480 116 Q HN -0.160 nan 8.270 nan 0.000 0.442 117 T N 0.531 114.966 114.554 -0.199 0.000 3.709 117 T HA 0.100 4.451 4.350 0.002 0.000 0.378 117 T C -1.929 172.649 174.700 -0.204 0.000 1.352 117 T CA -0.611 61.283 62.100 -0.343 0.000 1.144 117 T CB 1.518 70.065 68.868 -0.535 0.000 1.289 117 T HN 0.305 nan 8.240 nan 0.000 0.476 118 E N 3.210 123.294 120.200 -0.193 0.000 2.210 118 E HA 0.318 4.669 4.350 0.002 0.000 0.266 118 E C -0.606 175.922 176.600 -0.120 0.000 0.883 118 E CA -0.706 55.626 56.400 -0.113 0.000 0.761 118 E CB 1.253 30.909 29.700 -0.073 0.000 1.156 118 E HN 0.677 nan 8.360 nan 0.000 0.412 119 Q N 4.521 124.272 119.800 -0.082 0.000 2.314 119 Q HA 0.266 4.607 4.340 0.002 0.000 0.257 119 Q C -0.212 175.765 176.000 -0.038 0.000 0.975 119 Q CA -0.600 55.162 55.803 -0.069 0.000 0.933 119 Q CB 0.829 29.548 28.738 -0.032 0.000 1.195 119 Q HN 0.307 nan 8.270 nan 0.000 0.426 120 M N 2.440 122.019 119.600 -0.034 0.000 2.245 120 M HA 0.100 4.582 4.480 0.002 0.000 0.292 120 M C 0.687 176.982 176.300 -0.009 0.000 1.176 120 M CA -0.843 54.447 55.300 -0.017 0.000 1.035 120 M CB 0.057 32.650 32.600 -0.011 0.000 1.440 120 M HN 0.653 nan 8.290 nan 0.000 0.494 121 D N -0.057 120.341 120.400 -0.003 0.000 2.312 121 D HA -0.132 4.510 4.640 0.002 0.000 0.211 121 D C 0.708 177.010 176.300 0.004 0.000 0.964 121 D CA 0.762 54.763 54.000 0.002 0.000 0.877 121 D CB -0.548 40.254 40.800 0.003 0.000 0.924 121 D HN 0.610 nan 8.370 nan 0.000 0.515 122 N N 0.210 118.912 118.700 0.003 0.000 2.235 122 N HA 0.233 4.975 4.740 0.002 0.000 0.209 122 N C 0.756 176.269 175.510 0.006 0.000 1.122 122 N CA 0.337 53.390 53.050 0.005 0.000 0.845 122 N CB 0.571 39.061 38.487 0.005 0.000 1.004 122 N HN 0.293 nan 8.380 nan 0.000 0.499 123 G N -0.707 108.094 108.800 0.001 0.000 2.331 123 G HA2 0.002 3.963 3.960 0.002 0.000 0.402 123 G HA3 0.002 3.963 3.960 0.002 0.000 0.402 123 G C -1.843 173.044 174.900 -0.022 0.000 1.275 123 G CA -0.512 44.587 45.100 -0.002 0.000 1.003 123 G HN 0.078 nan 8.290 nan 0.000 0.500 124 V N 1.154 121.049 119.914 -0.032 0.000 2.364 124 V HA 0.550 4.671 4.120 0.002 0.000 0.272 124 V C 1.058 177.185 176.094 0.054 0.000 1.036 124 V CA -0.434 61.804 62.300 -0.104 0.000 0.880 124 V CB 1.151 32.761 31.823 -0.355 0.000 0.991 124 V HN 0.792 nan 8.190 nan 0.000 0.460 125 R N 3.324 123.810 120.500 -0.023 0.000 2.438 125 R HA 0.336 4.678 4.340 0.002 0.000 0.287 125 R C -1.225 175.073 176.300 -0.003 0.000 1.077 125 R CA -0.309 55.819 56.100 0.046 0.000 1.034 125 R CB 0.438 30.730 30.300 -0.013 0.000 0.993 125 R HN 0.530 nan 8.270 nan 0.000 0.459 126 F N 2.921 122.829 119.950 -0.070 0.000 2.293 126 F HA 0.207 4.735 4.527 0.002 0.000 0.370 126 F C 1.288 177.071 175.800 -0.029 0.000 1.090 126 F CA -0.392 57.576 58.000 -0.053 0.000 1.133 126 F CB 1.761 40.734 39.000 -0.046 0.000 1.360 126 F HN 0.605 nan 8.300 nan 0.000 0.489 127 T N 0.953 115.494 114.554 -0.021 0.000 2.803 127 T HA -0.052 4.299 4.350 0.002 0.000 0.269 127 T C 1.200 175.917 174.700 0.030 0.000 1.052 127 T CA 1.497 63.593 62.100 -0.007 0.000 1.136 127 T CB 0.038 68.880 68.868 -0.043 0.000 0.864 127 T HN 0.513 nan 8.240 nan 0.000 0.467 128 A N 0.658 123.511 122.820 0.056 0.000 3.540 128 A HA 0.721 5.043 4.320 0.002 0.000 0.180 128 A C -0.271 177.364 177.584 0.084 0.000 1.231 128 A CA -0.750 51.322 52.037 0.058 0.000 0.873 128 A CB 0.588 19.614 19.000 0.043 0.000 1.548 128 A HN 0.293 nan 8.150 nan 0.000 0.570 129 E N -1.090 119.151 120.200 0.070 0.000 2.250 129 E HA 0.581 4.932 4.350 0.002 0.000 0.269 129 E C -1.737 174.913 176.600 0.082 0.000 1.018 129 E CA -0.434 56.004 56.400 0.064 0.000 0.873 129 E CB 1.608 31.333 29.700 0.042 0.000 1.134 129 E HN 0.288 nan 8.360 nan 0.000 0.403 130 V N 4.194 124.148 119.914 0.067 0.000 2.462 130 V HA 0.371 4.492 4.120 0.002 0.000 0.288 130 V C -0.596 175.523 176.094 0.041 0.000 1.020 130 V CA -0.817 61.525 62.300 0.069 0.000 0.857 130 V CB 1.268 33.137 31.823 0.077 0.000 1.013 130 V HN 0.632 nan 8.190 nan 0.000 0.431 131 R N 1.929 122.454 120.500 0.041 0.000 2.536 131 R HA 0.452 4.793 4.340 0.002 0.000 0.279 131 R C 0.443 176.762 176.300 0.031 0.000 1.001 131 R CA -0.479 55.639 56.100 0.030 0.000 1.027 131 R CB 1.808 32.123 30.300 0.027 0.000 1.096 131 R HN 0.642 nan 8.270 nan 0.000 0.502 132 S N 0.652 116.366 115.700 0.023 0.000 2.519 132 S HA 0.299 4.771 4.470 0.002 0.000 0.320 132 S C 0.940 175.557 174.600 0.028 0.000 1.179 132 S CA 0.986 59.200 58.200 0.024 0.000 1.173 132 S CB -0.595 62.615 63.200 0.016 0.000 1.224 132 S HN 0.775 nan 8.310 nan 0.000 0.542 133 G N 3.282 112.103 108.800 0.036 0.000 2.192 133 G HA2 -0.206 3.755 3.960 0.002 0.000 0.193 133 G HA3 -0.206 3.755 3.960 0.002 0.000 0.193 133 G C 0.006 174.929 174.900 0.038 0.000 0.999 133 G CA 0.003 45.125 45.100 0.037 0.000 0.659 133 G HN 0.853 nan 8.290 nan 0.000 0.503 134 Q N 0.595 120.419 119.800 0.041 0.000 2.286 134 Q HA 0.263 4.604 4.340 0.002 0.000 0.290 134 Q C 1.028 177.054 176.000 0.044 0.000 1.049 134 Q CA 1.056 56.884 55.803 0.041 0.000 0.923 134 Q CB 0.019 28.786 28.738 0.048 0.000 1.183 134 Q HN 0.351 nan 8.270 nan 0.000 0.383 135 N N 1.827 120.548 118.700 0.035 0.000 2.828 135 N HA -0.200 4.541 4.740 0.002 0.000 0.248 135 N C -1.234 174.292 175.510 0.028 0.000 1.044 135 N CA 1.313 54.381 53.050 0.030 0.000 0.851 135 N CB -1.305 37.202 38.487 0.033 0.000 1.136 135 N HN 0.597 nan 8.380 nan 0.000 0.572 136 I N 1.405 121.994 120.570 0.033 0.000 2.312 136 I HA 0.170 4.341 4.170 0.002 0.000 0.290 136 I C 0.471 176.607 176.117 0.033 0.000 1.008 136 I CA -0.556 60.765 61.300 0.034 0.000 1.226 136 I CB 0.918 38.944 38.000 0.044 0.000 1.371 136 I HN -0.147 nan 8.210 nan 0.000 0.468 137 R N 7.001 127.520 120.500 0.032 0.000 2.347 137 R HA 0.346 4.688 4.340 0.002 0.000 0.304 137 R C -0.458 175.867 176.300 0.042 0.000 1.072 137 R CA -0.653 55.466 56.100 0.032 0.000 0.980 137 R CB 0.570 30.888 30.300 0.030 0.000 0.986 137 R HN 0.487 nan 8.270 nan 0.000 0.448 138 R N 2.952 123.473 120.500 0.036 0.000 2.349 138 R HA 0.166 4.507 4.340 0.002 0.000 0.299 138 R C -0.045 176.276 176.300 0.035 0.000 1.027 138 R CA -1.017 55.108 56.100 0.041 0.000 0.958 138 R CB 0.776 31.096 30.300 0.032 0.000 1.047 138 R HN 0.615 nan 8.270 nan 0.000 0.468 139 R N 0.259 120.786 120.500 0.044 0.000 2.473 139 R HA 0.243 4.584 4.340 0.002 0.000 0.315 139 R C 0.723 177.022 176.300 -0.002 0.000 0.972 139 R CA 0.798 56.910 56.100 0.020 0.000 1.047 139 R CB -0.220 30.090 30.300 0.016 0.000 0.932 139 R HN 0.933 nan 8.270 nan 0.000 0.411 140 G N 2.271 111.062 108.800 -0.015 0.000 2.159 140 G HA2 -0.333 3.629 3.960 0.002 0.000 0.227 140 G HA3 -0.333 3.629 3.960 0.002 0.000 0.227 140 G C 0.593 175.483 174.900 -0.017 0.000 0.986 140 G CA 0.234 45.321 45.100 -0.022 0.000 0.651 140 G HN 0.833 nan 8.290 nan 0.000 0.523 141 E N -0.162 120.033 120.200 -0.008 0.000 2.347 141 E HA -0.003 4.348 4.350 0.002 0.000 0.196 141 E C 1.263 177.854 176.600 -0.014 0.000 1.008 141 E CA 1.228 57.624 56.400 -0.007 0.000 0.852 141 E CB -0.014 29.687 29.700 0.002 0.000 0.783 141 E HN 0.391 nan 8.360 nan 0.000 0.505 142 D N 0.565 120.954 120.400 -0.019 0.000 2.431 142 D HA 0.232 4.874 4.640 0.002 0.000 0.235 142 D C 0.586 176.860 176.300 -0.043 0.000 0.980 142 D CA 0.478 54.462 54.000 -0.026 0.000 0.912 142 D CB 0.879 41.667 40.800 -0.020 0.000 1.056 142 D HN 0.173 nan 8.370 nan 0.000 0.494 143 I N 0.891 121.434 120.570 -0.045 0.000 2.571 143 I HA 0.142 4.313 4.170 0.002 0.000 0.289 143 I C -0.736 175.352 176.117 -0.049 0.000 1.115 143 I CA -0.580 60.685 61.300 -0.059 0.000 1.045 143 I CB 2.392 40.350 38.000 -0.070 0.000 1.238 143 I HN -0.259 nan 8.210 nan 0.000 0.424 144 S N 3.985 119.657 115.700 -0.047 0.000 2.554 144 S HA 0.695 5.166 4.470 0.002 0.000 0.278 144 S C 0.260 174.835 174.600 -0.041 0.000 1.242 144 S CA -0.864 57.313 58.200 -0.039 0.000 1.051 144 S CB 1.694 64.875 63.200 -0.031 0.000 0.986 144 S HN 0.720 nan 8.310 nan 0.000 0.502 145 A N 1.469 124.266 122.820 -0.038 0.000 2.540 145 A HA 0.507 4.829 4.320 0.002 0.000 0.239 145 A C 1.559 179.126 177.584 -0.029 0.000 1.061 145 A CA 0.236 52.251 52.037 -0.036 0.000 0.758 145 A CB -1.175 17.804 19.000 -0.035 0.000 0.991 145 A HN 2.124 nan 8.150 nan 0.000 0.502 146 G N 0.646 109.430 108.800 -0.027 0.000 2.225 146 G HA2 0.115 4.076 3.960 0.002 0.000 0.254 146 G HA3 0.115 4.076 3.960 0.002 0.000 0.254 146 G C 0.702 175.586 174.900 -0.027 0.000 0.988 146 G CA 0.597 45.684 45.100 -0.023 0.000 0.625 146 G HN 2.220 nan 8.290 nan 0.000 0.527 147 A N -0.130 122.668 122.820 -0.037 0.000 2.366 147 A HA 0.649 4.970 4.320 0.002 0.000 0.249 147 A C 0.640 178.190 177.584 -0.057 0.000 1.084 147 A CA 0.458 52.466 52.037 -0.048 0.000 0.794 147 A CB 0.870 19.834 19.000 -0.059 0.000 1.034 147 A HN 1.131 nan 8.150 nan 0.000 0.491 148 V N 2.813 122.690 119.914 -0.062 0.000 2.408 148 V HA 0.119 4.240 4.120 0.002 0.000 0.267 148 V C 1.105 177.117 176.094 -0.137 0.000 1.047 148 V CA 0.018 62.278 62.300 -0.067 0.000 0.937 148 V CB 0.975 32.772 31.823 -0.043 0.000 0.999 148 V HN 0.715 nan 8.190 nan 0.000 0.472 149 V N 5.221 125.021 119.914 -0.189 0.000 2.500 149 V HA 0.169 4.290 4.120 0.002 0.000 0.243 149 V C 0.304 175.938 176.094 -0.766 0.000 1.039 149 V CA 1.227 63.255 62.300 -0.452 0.000 1.053 149 V CB -0.245 31.324 31.823 -0.424 0.000 0.695 149 V HN 0.667 nan 8.190 nan 0.000 0.463 150 F N 1.143 121.084 119.950 -0.016 0.000 2.573 150 F HA 0.520 5.049 4.527 0.002 0.000 0.316 150 F C -2.760 173.029 175.800 -0.019 0.000 1.148 150 F CA -2.273 55.715 58.000 -0.019 0.000 0.940 150 F CB 2.372 41.357 39.000 -0.024 0.000 1.214 150 F HN -0.099 nan 8.300 nan 0.000 0.448 151 P HA 0.257 nan 4.420 nan 0.000 0.282 151 P C -0.625 176.717 177.300 0.071 0.000 1.249 151 P CA -0.310 62.841 63.100 0.084 0.000 0.806 151 P CB 1.237 32.969 31.700 0.053 0.000 0.984 152 A N 2.234 125.081 122.820 0.044 0.000 2.603 152 A HA 0.309 4.630 4.320 0.002 0.000 0.235 152 A C 1.551 179.145 177.584 0.016 0.000 1.035 152 A CA 1.207 53.259 52.037 0.025 0.000 0.755 152 A CB -1.647 17.363 19.000 0.018 0.000 0.954 152 A HN 0.955 nan 8.150 nan 0.000 0.511 153 G N 1.731 110.532 108.800 0.002 0.000 2.213 153 G HA2 -0.198 3.764 3.960 0.002 0.000 0.236 153 G HA3 -0.198 3.764 3.960 0.002 0.000 0.236 153 G C 0.506 175.394 174.900 -0.021 0.000 0.991 153 G CA 0.458 45.553 45.100 -0.008 0.000 0.629 153 G HN 1.267 nan 8.290 nan 0.000 0.517 154 T N 1.283 115.827 114.554 -0.016 0.000 2.901 154 T HA 0.424 4.776 4.350 0.002 0.000 0.301 154 T C 0.591 175.229 174.700 -0.102 0.000 1.012 154 T CA 0.173 62.247 62.100 -0.042 0.000 1.135 154 T CB 1.127 69.987 68.868 -0.014 0.000 0.936 154 T HN 0.520 nan 8.240 nan 0.000 0.539 155 R N 3.620 124.043 120.500 -0.130 0.000 2.221 155 R HA 0.376 4.717 4.340 0.002 0.000 0.327 155 R C -0.656 175.478 176.300 -0.277 0.000 1.033 155 R CA -0.580 55.414 56.100 -0.176 0.000 0.887 155 R CB 0.205 30.414 30.300 -0.151 0.000 1.057 155 R HN 0.567 nan 8.270 nan 0.000 0.455 156 L N 3.860 124.891 121.223 -0.320 0.000 2.331 156 L HA 0.360 4.701 4.340 0.002 0.000 0.278 156 L C 0.449 176.949 176.870 -0.616 0.000 1.106 156 L CA -0.085 54.514 54.840 -0.402 0.000 0.824 156 L CB 1.619 43.497 42.059 -0.302 0.000 1.142 156 L HN 0.736 nan 8.230 nan 0.000 0.443 157 T N -0.304 113.910 114.554 -0.568 0.000 2.716 157 T HA 0.179 4.531 4.350 0.002 0.000 0.286 157 T C 0.972 175.543 174.700 -0.215 0.000 1.052 157 T CA -0.389 61.299 62.100 -0.686 0.000 1.024 157 T CB 1.815 70.432 68.868 -0.418 0.000 1.349 157 T HN 0.624 nan 8.240 nan 0.000 0.525 158 T N 1.439 116.056 114.554 0.105 0.000 2.929 158 T HA -0.011 4.340 4.350 0.002 0.000 0.271 158 T C 1.973 176.697 174.700 0.041 0.000 1.085 158 T CA 1.185 63.371 62.100 0.143 0.000 1.125 158 T CB -0.350 68.641 68.868 0.205 0.000 0.874 158 T HN 0.595 nan 8.240 nan 0.000 0.494 159 A N 1.388 124.207 122.820 -0.002 0.000 1.930 159 A HA -0.050 4.271 4.320 0.002 0.000 0.217 159 A C 2.184 179.757 177.584 -0.019 0.000 1.175 159 A CA 1.329 53.367 52.037 0.002 0.000 0.627 159 A CB -0.215 18.785 19.000 -0.000 0.000 0.815 159 A HN 0.430 nan 8.150 nan 0.000 0.443 160 E N -0.512 119.584 120.200 -0.172 0.000 2.132 160 E HA 0.191 4.543 4.350 0.002 0.000 0.193 160 E C 1.868 178.336 176.600 -0.221 0.000 0.951 160 E CA 0.247 56.403 56.400 -0.405 0.000 0.843 160 E CB -0.283 28.837 29.700 -0.966 0.000 0.807 160 E HN 0.465 nan 8.360 nan 0.000 0.467 161 L N 1.141 122.263 121.223 -0.169 0.000 2.042 161 L HA -0.122 4.219 4.340 0.002 0.000 0.210 161 L C -0.762 176.108 176.870 0.000 0.000 1.076 161 L CA 1.397 56.189 54.840 -0.080 0.000 0.749 161 L CB -1.044 40.986 42.059 -0.048 0.000 0.893 161 L HN 0.175 nan 8.230 nan 0.000 0.432 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 1.913 179.252 177.300 0.066 0.000 1.153 162 P CA 1.079 64.206 63.100 0.045 0.000 0.848 162 P CB 0.025 31.753 31.700 0.047 0.000 0.787 163 V N -0.487 119.488 119.914 0.101 0.000 2.380 163 V HA -0.246 3.875 4.120 0.002 0.000 0.251 163 V C 2.311 178.494 176.094 0.149 0.000 1.063 163 V CA 1.672 64.061 62.300 0.148 0.000 1.055 163 V CB -1.081 30.904 31.823 0.270 0.000 0.657 163 V HN 0.058 nan 8.190 nan 0.000 0.455 164 I N 0.218 120.879 120.570 0.152 0.000 2.353 164 I HA -0.161 4.010 4.170 0.002 0.000 0.248 164 I C 2.557 178.715 176.117 0.069 0.000 1.119 164 I CA 1.359 62.734 61.300 0.124 0.000 1.417 164 I CB -0.487 37.569 38.000 0.094 0.000 1.078 164 I HN 0.244 nan 8.210 nan 0.000 0.421 165 A N 0.203 123.054 122.820 0.053 0.000 2.019 165 A HA -0.215 4.106 4.320 0.002 0.000 0.219 165 A C 2.466 180.071 177.584 0.035 0.000 1.164 165 A CA 1.864 53.924 52.037 0.038 0.000 0.644 165 A CB -0.824 18.196 19.000 0.034 0.000 0.805 165 A HN 0.503 nan 8.150 nan 0.000 0.449 166 S N -0.106 115.619 115.700 0.042 0.000 2.442 166 S HA -0.044 4.427 4.470 0.002 0.000 0.236 166 S C 1.486 176.098 174.600 0.020 0.000 1.007 166 S CA 1.333 59.553 58.200 0.032 0.000 0.965 166 S CB -0.552 62.671 63.200 0.038 0.000 0.773 166 S HN 0.479 nan 8.310 nan 0.000 0.504 167 L N 0.658 121.895 121.223 0.025 0.000 2.592 167 L HA 0.374 4.715 4.340 0.002 0.000 0.227 167 L C 1.813 178.688 176.870 0.009 0.000 1.127 167 L CA 0.252 55.098 54.840 0.011 0.000 0.884 167 L CB -0.653 41.417 42.059 0.018 0.000 1.065 167 L HN 0.558 nan 8.230 nan 0.000 0.457 168 G N 1.084 109.893 108.800 0.015 0.000 2.148 168 G HA2 -0.290 3.672 3.960 0.002 0.000 0.254 168 G HA3 -0.290 3.672 3.960 0.002 0.000 0.254 168 G C 0.098 175.007 174.900 0.016 0.000 0.981 168 G CA -0.158 44.950 45.100 0.013 0.000 0.670 168 G HN 0.265 nan 8.290 nan 0.000 0.528 169 I N 0.757 121.340 120.570 0.022 0.000 2.474 169 I HA 0.529 4.701 4.170 0.002 0.000 0.287 169 I C 1.495 177.624 176.117 0.022 0.000 1.048 169 I CA 0.501 61.815 61.300 0.022 0.000 1.383 169 I CB 1.562 39.580 38.000 0.030 0.000 1.412 169 I HN 0.160 nan 8.210 nan 0.000 0.531 170 A N 5.466 128.296 122.820 0.018 0.000 1.973 170 A HA 0.161 4.483 4.320 0.002 0.000 0.210 170 A C 0.475 178.069 177.584 0.015 0.000 1.200 170 A CA 0.511 52.558 52.037 0.016 0.000 0.707 170 A CB -0.024 18.984 19.000 0.014 0.000 0.862 170 A HN 0.756 nan 8.150 nan 0.000 0.461 171 E N -0.768 119.441 120.200 0.014 0.000 2.390 171 E HA 0.571 4.922 4.350 0.002 0.000 0.277 171 E C -1.146 175.461 176.600 0.012 0.000 0.939 171 E CA -0.915 55.492 56.400 0.012 0.000 0.769 171 E CB 1.939 31.646 29.700 0.011 0.000 1.251 171 E HN 0.370 nan 8.360 nan 0.000 0.450 172 V N -2.598 117.321 119.914 0.008 0.000 3.007 172 V HA 0.697 4.818 4.120 0.002 0.000 0.311 172 V C -2.854 173.243 176.094 0.004 0.000 1.120 172 V CA -2.613 59.691 62.300 0.008 0.000 0.980 172 V CB 1.741 33.567 31.823 0.004 0.000 1.033 172 V HN 0.675 nan 8.190 nan 0.000 0.429 173 P HA 0.477 nan 4.420 nan 0.000 0.285 173 P C -0.650 176.649 177.300 -0.001 0.000 1.259 173 P CA -0.148 62.955 63.100 0.004 0.000 0.794 173 P CB 1.573 33.277 31.700 0.007 0.000 0.940 174 V N 1.345 121.257 119.914 -0.003 0.000 2.914 174 V HA 0.513 4.634 4.120 0.002 0.000 0.314 174 V C 0.279 176.371 176.094 -0.003 0.000 1.084 174 V CA -1.429 60.866 62.300 -0.009 0.000 0.963 174 V CB 1.500 33.314 31.823 -0.016 0.000 1.025 174 V HN 0.288 nan 8.190 nan 0.000 0.432 175 I N 3.368 123.935 120.570 -0.004 0.000 2.752 175 I HA 0.216 4.388 4.170 0.002 0.000 0.287 175 I C 1.305 177.425 176.117 0.004 0.000 1.188 175 I CA 0.146 61.447 61.300 0.002 0.000 1.427 175 I CB 0.466 38.467 38.000 0.001 0.000 1.365 175 I HN 0.899 nan 8.210 nan 0.000 0.585 176 R N 6.102 126.608 120.500 0.009 0.000 2.679 176 R HA 0.183 4.524 4.340 0.002 0.000 0.268 176 R C -0.449 175.859 176.300 0.012 0.000 1.044 176 R CA -0.578 55.529 56.100 0.011 0.000 1.105 176 R CB 0.336 30.645 30.300 0.015 0.000 0.989 176 R HN 0.421 nan 8.270 nan 0.000 0.447 177 K N 1.354 121.762 120.400 0.012 0.000 2.494 177 K HA -0.007 4.314 4.320 0.002 0.000 0.273 177 K C -0.210 176.401 176.600 0.018 0.000 0.970 177 K CA -0.105 56.190 56.287 0.013 0.000 0.963 177 K CB 0.541 33.049 32.500 0.014 0.000 0.913 177 K HN 0.331 nan 8.250 nan 0.000 0.502 178 V N 3.603 123.528 119.914 0.019 0.000 2.614 178 V HA 0.091 4.213 4.120 0.002 0.000 0.291 178 V C 0.457 176.567 176.094 0.025 0.000 1.049 178 V CA -0.185 62.132 62.300 0.029 0.000 1.038 178 V CB 0.732 32.573 31.823 0.030 0.000 0.980 178 V HN 0.637 nan 8.190 nan 0.000 0.481 179 R N 3.288 123.808 120.500 0.033 0.000 2.265 179 R HA 0.672 5.014 4.340 0.002 0.000 0.319 179 R C -1.251 175.068 176.300 0.031 0.000 1.006 179 R CA -0.476 55.639 56.100 0.025 0.000 0.880 179 R CB 1.653 31.970 30.300 0.028 0.000 1.077 179 R HN 0.531 nan 8.270 nan 0.000 0.454 180 V N 2.403 122.323 119.914 0.011 0.000 2.443 180 V HA 0.495 4.617 4.120 0.002 0.000 0.293 180 V C -0.144 175.944 176.094 -0.011 0.000 1.021 180 V CA -0.985 61.321 62.300 0.010 0.000 0.848 180 V CB 1.661 33.486 31.823 0.004 0.000 0.998 180 V HN 0.921 nan 8.190 nan 0.000 0.424 181 A N 5.849 128.678 122.820 0.015 0.000 2.310 181 A HA 0.852 5.174 4.320 0.002 0.000 0.299 181 A C -0.710 176.851 177.584 -0.039 0.000 1.147 181 A CA -0.375 51.679 52.037 0.027 0.000 0.818 181 A CB 0.837 19.895 19.000 0.097 0.000 1.096 181 A HN 0.805 nan 8.150 nan 0.000 0.495 182 L N 2.922 124.130 121.223 -0.026 0.000 2.422 182 L HA 0.875 5.216 4.340 0.002 0.000 0.264 182 L C -1.590 175.300 176.870 0.033 0.000 0.984 182 L CA -0.660 54.114 54.840 -0.109 0.000 0.819 182 L CB 1.956 43.968 42.059 -0.079 0.000 1.330 182 L HN 0.970 nan 8.230 nan 0.000 0.410 183 F N 0.716 120.645 119.950 -0.035 0.000 2.769 183 F HA 0.625 5.153 4.527 0.002 0.000 0.313 183 F C -1.167 174.621 175.800 -0.021 0.000 1.146 183 F CA -0.856 57.122 58.000 -0.036 0.000 0.934 183 F CB 0.897 39.852 39.000 -0.074 0.000 1.283 183 F HN 0.385 nan 8.300 nan 0.000 0.443 184 S N 0.132 116.020 115.700 0.314 0.000 2.671 184 S HA 0.927 5.398 4.470 0.002 0.000 0.299 184 S C -1.028 173.721 174.600 0.248 0.000 1.116 184 S CA -0.471 57.861 58.200 0.220 0.000 0.912 184 S CB 2.057 65.327 63.200 0.116 0.000 1.130 184 S HN 1.261 nan 8.310 nan 0.000 0.501 185 T N -1.049 113.617 114.554 0.186 0.000 2.889 185 T HA 0.737 5.088 4.350 0.002 0.000 0.315 185 T C -0.753 174.022 174.700 0.126 0.000 1.291 185 T CA 0.371 62.562 62.100 0.152 0.000 1.028 185 T CB 1.103 70.075 68.868 0.173 0.000 1.235 185 T HN 2.213 nan 8.240 nan 0.000 0.491 186 G N 2.717 111.586 108.800 0.115 0.000 2.326 186 G HA2 0.230 4.191 3.960 0.002 0.000 0.299 186 G HA3 0.230 4.191 3.960 0.002 0.000 0.299 186 G C -0.013 174.927 174.900 0.066 0.000 1.643 186 G CA 0.281 45.441 45.100 0.100 0.000 0.916 186 G HN 0.803 nan 8.290 nan 0.000 0.700 187 D N 0.688 121.122 120.400 0.057 0.000 2.351 187 D HA -0.064 4.578 4.640 0.002 0.000 0.216 187 D C 1.557 177.866 176.300 0.014 0.000 0.968 187 D CA 1.698 55.715 54.000 0.029 0.000 0.899 187 D CB 0.054 40.865 40.800 0.020 0.000 0.907 187 D HN 0.625 nan 8.370 nan 0.000 0.514 188 E N 0.424 120.635 120.200 0.018 0.000 2.230 188 E HA 0.096 4.447 4.350 0.002 0.000 0.192 188 E C 0.686 177.274 176.600 -0.021 0.000 0.987 188 E CA 0.074 56.471 56.400 -0.005 0.000 0.841 188 E CB -0.310 29.390 29.700 0.001 0.000 0.783 188 E HN 0.307 nan 8.360 nan 0.000 0.481 189 L N 1.744 122.970 121.223 0.005 0.000 2.410 189 L HA 0.216 4.557 4.340 0.002 0.000 0.273 189 L C 0.085 176.955 176.870 -0.001 0.000 1.152 189 L CA -0.334 54.510 54.840 0.008 0.000 0.855 189 L CB 0.460 42.543 42.059 0.040 0.000 1.129 189 L HN 0.063 nan 8.230 nan 0.000 0.463 190 Q N 2.650 122.443 119.800 -0.013 0.000 2.353 190 Q HA 0.563 4.904 4.340 0.002 0.000 0.268 190 Q C -0.846 175.261 176.000 0.178 0.000 1.045 190 Q CA -0.606 55.208 55.803 0.018 0.000 0.811 190 Q CB 2.212 30.851 28.738 -0.164 0.000 1.305 190 Q HN 0.410 nan 8.270 nan 0.000 0.447 191 L N 4.247 125.568 121.223 0.163 0.000 2.456 191 L HA 0.501 4.842 4.340 0.002 0.000 0.257 191 L C -1.804 175.195 176.870 0.216 0.000 1.162 191 L CA -1.556 53.378 54.840 0.157 0.000 0.808 191 L CB 0.298 42.403 42.059 0.077 0.000 1.136 191 L HN 0.554 nan 8.230 nan 0.000 0.466 192 P HA 0.051 nan 4.420 nan 0.000 0.269 192 P C 0.593 177.882 177.300 -0.017 0.000 1.215 192 P CA 0.644 63.673 63.100 -0.119 0.000 0.780 192 P CB 0.843 32.447 31.700 -0.160 0.000 0.898 193 G N 0.377 109.155 108.800 -0.037 0.000 2.268 193 G HA2 -0.168 3.793 3.960 0.002 0.000 0.240 193 G HA3 -0.168 3.793 3.960 0.002 0.000 0.240 193 G C 0.000 174.939 174.900 0.065 0.000 1.010 193 G CA -0.176 44.929 45.100 0.007 0.000 0.618 193 G HN 0.641 nan 8.290 nan 0.000 0.516 194 Q N 1.345 121.224 119.800 0.131 0.000 2.235 194 Q HA 0.599 4.940 4.340 0.002 0.000 0.256 194 Q C -2.427 173.672 176.000 0.165 0.000 0.951 194 Q CA -2.130 53.745 55.803 0.120 0.000 0.890 194 Q CB 1.745 30.539 28.738 0.093 0.000 1.279 194 Q HN 0.363 nan 8.270 nan 0.000 0.444 195 P HA 0.152 nan 4.420 nan 0.000 0.274 195 P C -0.507 176.779 177.300 -0.023 0.000 1.256 195 P CA -0.563 62.575 63.100 0.063 0.000 0.795 195 P CB 0.635 32.354 31.700 0.032 0.000 1.038 196 L N 1.306 122.486 121.223 -0.072 0.000 2.358 196 L HA 0.309 4.650 4.340 0.002 0.000 0.274 196 L C 1.425 178.247 176.870 -0.080 0.000 1.136 196 L CA -0.140 54.606 54.840 -0.157 0.000 0.970 196 L CB -0.780 41.156 42.059 -0.204 0.000 1.314 196 L HN 0.492 nan 8.230 nan 0.000 0.427 197 G N 1.170 109.933 108.800 -0.063 0.000 2.760 197 G HA2 -0.050 3.912 3.960 0.002 0.000 0.236 197 G HA3 -0.050 3.912 3.960 0.002 0.000 0.236 197 G C 0.908 175.783 174.900 -0.040 0.000 1.243 197 G CA -0.233 44.843 45.100 -0.039 0.000 0.850 197 G HN 0.667 nan 8.290 nan 0.000 0.595 198 D N 0.877 121.262 120.400 -0.025 0.000 1.499 198 D HA -0.231 4.411 4.640 0.002 0.000 0.618 198 D C 2.084 178.369 176.300 -0.026 0.000 0.722 198 D CA 2.361 56.349 54.000 -0.020 0.000 1.719 198 D CB -0.654 40.138 40.800 -0.012 0.000 0.667 198 D HN 0.593 nan 8.370 nan 0.000 0.275 199 G N 0.854 109.640 108.800 -0.023 0.000 3.591 199 G HA2 0.142 4.104 3.960 0.002 0.000 0.282 199 G HA3 0.142 4.104 3.960 0.002 0.000 0.282 199 G C 0.334 175.211 174.900 -0.038 0.000 1.238 199 G CA -0.186 44.900 45.100 -0.023 0.000 0.993 199 G HN 0.276 nan 8.290 nan 0.000 0.542 200 Q N 0.108 119.870 119.800 -0.064 0.000 2.421 200 Q HA 0.458 4.799 4.340 0.002 0.000 0.255 200 Q C -0.018 175.884 176.000 -0.162 0.000 1.013 200 Q CA 0.305 56.045 55.803 -0.104 0.000 0.895 200 Q CB 1.725 30.385 28.738 -0.130 0.000 1.271 200 Q HN 0.597 nan 8.270 nan 0.000 0.460 201 I N -2.496 117.965 120.570 -0.183 0.000 2.994 201 I HA 0.411 4.582 4.170 0.002 0.000 0.306 201 I C -1.293 174.670 176.117 -0.257 0.000 1.195 201 I CA -1.270 59.900 61.300 -0.217 0.000 1.001 201 I CB 1.397 39.353 38.000 -0.072 0.000 1.244 201 I HN 0.421 nan 8.210 nan 0.000 0.437 202 Y N 1.162 121.459 120.300 -0.006 0.000 2.346 202 Y HA 0.257 4.809 4.550 0.003 0.000 0.330 202 Y C 0.247 176.134 175.900 -0.023 0.000 1.178 202 Y CA 0.019 58.110 58.100 -0.016 0.000 1.331 202 Y CB 0.599 39.045 38.460 -0.025 0.000 1.253 202 Y HN 0.542 nan 8.280 nan 0.000 0.529 203 D N 1.495 121.985 120.400 0.150 0.000 2.339 203 D HA 0.070 4.711 4.640 0.002 0.000 0.241 203 D C 0.658 176.974 176.300 0.026 0.000 1.183 203 D CA -0.030 54.009 54.000 0.065 0.000 0.859 203 D CB 0.920 41.756 40.800 0.061 0.000 1.067 203 D HN 0.706 nan 8.370 nan 0.000 0.484 204 T N 0.547 115.092 114.554 -0.016 0.000 2.969 204 T HA 0.055 4.406 4.350 0.002 0.000 0.250 204 T C 1.295 175.932 174.700 -0.105 0.000 1.021 204 T CA -0.153 61.895 62.100 -0.086 0.000 1.003 204 T CB 0.016 68.786 68.868 -0.162 0.000 1.040 204 T HN 0.090 nan 8.240 nan 0.000 0.492 205 N N 1.763 120.426 118.700 -0.062 0.000 2.142 205 N HA 0.105 4.846 4.740 0.002 0.000 0.186 205 N C 1.919 177.390 175.510 -0.065 0.000 1.023 205 N CA 0.922 53.938 53.050 -0.057 0.000 0.852 205 N CB -0.394 38.087 38.487 -0.010 0.000 0.998 205 N HN 0.391 nan 8.380 nan 0.000 0.424 206 R N 0.656 121.135 120.500 -0.034 0.000 2.096 206 R HA -0.086 4.256 4.340 0.002 0.000 0.240 206 R C 2.141 178.427 176.300 -0.023 0.000 1.139 206 R CA 1.087 57.173 56.100 -0.022 0.000 0.952 206 R CB -0.483 29.828 30.300 0.019 0.000 0.854 206 R HN 0.222 nan 8.270 nan 0.000 0.436 207 L N -0.079 121.120 121.223 -0.041 0.000 2.017 207 L HA -0.169 4.172 4.340 0.002 0.000 0.208 207 L C 2.330 179.159 176.870 -0.068 0.000 1.073 207 L CA 1.804 56.613 54.840 -0.051 0.000 0.745 207 L CB -0.691 41.317 42.059 -0.085 0.000 0.894 207 L HN 0.377 nan 8.230 nan 0.000 0.432 208 A N -0.432 122.321 122.820 -0.111 0.000 1.873 208 A HA -0.224 4.097 4.320 0.002 0.000 0.218 208 A C 2.210 179.667 177.584 -0.212 0.000 1.193 208 A CA 2.304 54.261 52.037 -0.134 0.000 0.629 208 A CB -1.063 17.861 19.000 -0.126 0.000 0.826 208 A HN 0.345 nan 8.150 nan 0.000 0.447 209 V N -0.362 119.386 119.914 -0.277 0.000 2.295 209 V HA -0.276 3.846 4.120 0.002 0.000 0.246 209 V C 2.546 178.470 176.094 -0.284 0.000 1.049 209 V CA 2.228 64.239 62.300 -0.482 0.000 1.024 209 V CB -1.029 30.538 31.823 -0.428 0.000 0.648 209 V HN 0.766 nan 8.190 nan 0.000 0.447 210 H N 0.212 119.163 119.070 -0.199 0.000 2.319 210 H HA -0.168 4.390 4.556 0.002 0.000 0.297 210 H C 2.212 177.471 175.328 -0.115 0.000 1.097 210 H CA 2.275 58.249 56.048 -0.123 0.000 1.285 210 H CB -0.232 29.480 29.762 -0.083 0.000 1.368 210 H HN 0.341 nan 8.280 nan 0.000 0.495 211 L N -0.375 120.894 121.223 0.076 0.000 2.046 211 L HA -0.213 4.129 4.340 0.002 0.000 0.208 211 L C 3.062 179.909 176.870 -0.039 0.000 1.077 211 L CA 1.176 56.029 54.840 0.021 0.000 0.747 211 L CB -0.369 41.669 42.059 -0.035 0.000 0.896 211 L HN 0.263 nan 8.230 nan 0.000 0.432 212 M N -0.649 118.876 119.600 -0.125 0.000 2.077 212 M HA -0.189 4.292 4.480 0.002 0.000 0.261 212 M C 2.376 178.677 176.300 0.001 0.000 1.070 212 M CA 1.706 56.945 55.300 -0.102 0.000 1.125 212 M CB -0.400 32.077 32.600 -0.205 0.000 1.339 212 M HN 0.205 nan 8.290 nan 0.000 0.409 213 L N -0.039 121.172 121.223 -0.021 0.000 1.997 213 L HA -0.284 4.057 4.340 0.002 0.000 0.216 213 L C 2.385 179.253 176.870 -0.003 0.000 1.074 213 L CA 1.667 56.522 54.840 0.024 0.000 0.763 213 L CB -0.787 41.232 42.059 -0.067 0.000 0.890 213 L HN 0.382 nan 8.230 nan 0.000 0.434 214 E N -0.698 119.494 120.200 -0.013 0.000 2.077 214 E HA -0.236 4.115 4.350 0.002 0.000 0.193 214 E C 2.283 178.896 176.600 0.021 0.000 0.989 214 E CA 0.978 57.388 56.400 0.017 0.000 0.800 214 E CB 0.087 29.833 29.700 0.077 0.000 0.746 214 E HN 0.400 nan 8.360 nan 0.000 0.452 215 Q N -0.161 119.647 119.800 0.013 0.000 2.297 215 Q HA -0.042 4.299 4.340 0.002 0.000 0.204 215 Q C 1.848 177.859 176.000 0.018 0.000 0.962 215 Q CA 0.689 56.498 55.803 0.009 0.000 0.879 215 Q CB 0.113 28.843 28.738 -0.013 0.000 0.947 215 Q HN 0.359 nan 8.270 nan 0.000 0.462 216 L N -0.707 120.528 121.223 0.019 0.000 2.612 216 L HA 0.133 4.475 4.340 0.002 0.000 0.230 216 L C 0.963 177.843 176.870 0.016 0.000 1.140 216 L CA 0.423 55.271 54.840 0.014 0.000 0.896 216 L CB -0.180 41.887 42.059 0.013 0.000 1.065 216 L HN 0.292 nan 8.230 nan 0.000 0.447 217 G N -0.902 107.913 108.800 0.025 0.000 2.141 217 G HA2 -0.246 3.715 3.960 0.002 0.000 0.242 217 G HA3 -0.246 3.715 3.960 0.002 0.000 0.242 217 G C 0.216 175.126 174.900 0.016 0.000 0.982 217 G CA -0.052 45.064 45.100 0.027 0.000 0.662 217 G HN 0.342 nan 8.290 nan 0.000 0.527 218 C N 0.329 119.634 119.300 0.009 0.000 2.362 218 C HA 0.630 5.091 4.460 0.002 0.000 0.363 218 C C 0.774 175.758 174.990 -0.010 0.000 1.220 218 C CA -0.702 58.317 59.018 0.001 0.000 2.379 218 C CB 1.384 29.125 27.740 0.001 0.000 2.351 218 C HN 0.484 nan 8.230 nan 0.000 0.582 219 E N 1.086 121.280 120.200 -0.010 0.000 2.081 219 E HA 0.318 4.669 4.350 0.002 0.000 0.281 219 E C -1.036 175.538 176.600 -0.042 0.000 0.986 219 E CA -0.048 56.344 56.400 -0.013 0.000 0.796 219 E CB 1.204 30.906 29.700 0.003 0.000 1.085 219 E HN 0.418 nan 8.360 nan 0.000 0.398 220 V N 5.863 125.724 119.914 -0.089 0.000 2.465 220 V HA 0.251 4.373 4.120 0.002 0.000 0.279 220 V C 0.399 176.441 176.094 -0.086 0.000 1.045 220 V CA -0.277 61.914 62.300 -0.181 0.000 0.938 220 V CB 1.045 32.546 31.823 -0.536 0.000 0.986 220 V HN 0.559 nan 8.190 nan 0.000 0.467 221 I N 4.467 125.006 120.570 -0.052 0.000 2.460 221 I HA 0.306 4.477 4.170 0.002 0.000 0.277 221 I C 0.063 176.199 176.117 0.031 0.000 1.057 221 I CA -0.203 61.104 61.300 0.011 0.000 1.179 221 I CB 0.767 38.784 38.000 0.029 0.000 1.329 221 I HN 0.609 nan 8.210 nan 0.000 0.478 222 N N 5.587 124.327 118.700 0.067 0.000 2.439 222 N HA 0.174 4.915 4.740 0.002 0.000 0.243 222 N C 0.570 176.147 175.510 0.111 0.000 1.088 222 N CA -0.469 52.651 53.050 0.118 0.000 0.940 222 N CB 0.733 39.359 38.487 0.231 0.000 1.180 222 N HN 0.452 nan 8.380 nan 0.000 0.505 223 L N 2.773 124.075 121.223 0.131 0.000 2.612 223 L HA 0.317 4.658 4.340 0.002 0.000 0.230 223 L C 1.604 178.520 176.870 0.077 0.000 1.140 223 L CA 0.472 55.366 54.840 0.089 0.000 0.896 223 L CB -1.812 40.284 42.059 0.062 0.000 1.065 223 L HN 0.801 nan 8.230 nan 0.000 0.447 224 G N 0.401 109.267 108.800 0.110 0.000 2.539 224 G HA2 -0.291 3.670 3.960 0.002 0.000 0.256 224 G HA3 -0.291 3.670 3.960 0.002 0.000 0.256 224 G C 0.061 175.021 174.900 0.101 0.000 1.233 224 G CA -0.196 44.956 45.100 0.086 0.000 0.936 224 G HN 0.143 nan 8.290 nan 0.000 0.571 225 I N 1.603 122.213 120.570 0.066 0.000 2.315 225 I HA 0.317 4.488 4.170 0.002 0.000 0.291 225 I C 0.389 176.523 176.117 0.028 0.000 1.006 225 I CA -0.759 60.582 61.300 0.067 0.000 1.265 225 I CB 1.066 39.100 38.000 0.058 0.000 1.387 225 I HN 0.245 nan 8.210 nan 0.000 0.475 226 I N 6.395 126.972 120.570 0.013 0.000 2.428 226 I HA 0.249 4.420 4.170 0.002 0.000 0.289 226 I C 0.755 176.882 176.117 0.016 0.000 1.019 226 I CA -0.480 60.792 61.300 -0.046 0.000 1.351 226 I CB 0.770 38.662 38.000 -0.180 0.000 1.412 226 I HN 0.623 nan 8.210 nan 0.000 0.513 227 R N 3.211 123.716 120.500 0.009 0.000 2.734 227 R HA 0.069 4.410 4.340 0.002 0.000 0.266 227 R C -0.385 175.945 176.300 0.050 0.000 1.044 227 R CA -0.585 55.529 56.100 0.023 0.000 1.128 227 R CB 0.328 30.633 30.300 0.007 0.000 1.010 227 R HN 0.380 nan 8.270 nan 0.000 0.461 228 D N 1.540 121.966 120.400 0.043 0.000 2.545 228 D HA 0.043 4.684 4.640 0.002 0.000 0.227 228 D C -0.885 175.319 176.300 -0.159 0.000 1.150 228 D CA 0.810 54.843 54.000 0.055 0.000 1.046 228 D CB -0.237 40.586 40.800 0.037 0.000 1.098 228 D HN 0.491 nan 8.370 nan 0.000 0.502 229 D N 2.336 122.644 120.400 -0.153 0.000 2.633 229 D HA 0.010 4.651 4.640 0.002 0.000 0.198 229 D C -2.290 173.928 176.300 -0.137 0.000 1.273 229 D CA -1.120 52.719 54.000 -0.268 0.000 0.830 229 D CB 2.272 43.013 40.800 -0.099 0.000 1.771 229 D HN -0.020 nan 8.370 nan 0.000 0.547 230 P HA -0.173 nan 4.420 nan 0.000 0.219 230 P C 1.098 178.305 177.300 -0.155 0.000 1.146 230 P CA 1.090 64.136 63.100 -0.090 0.000 0.808 230 P CB 0.186 31.736 31.700 -0.249 0.000 0.779 231 H N 0.112 119.203 119.070 0.036 0.000 2.363 231 H HA 0.126 4.683 4.556 0.002 0.000 0.301 231 H C 2.172 177.508 175.328 0.013 0.000 1.074 231 H CA 1.388 57.447 56.048 0.019 0.000 1.354 231 H CB -0.950 28.809 29.762 -0.005 0.000 1.397 231 H HN 0.138 nan 8.280 nan 0.000 0.516 232 A N 1.608 124.487 122.820 0.099 0.000 1.930 232 A HA -0.048 4.274 4.320 0.002 0.000 0.217 232 A C 2.617 180.189 177.584 -0.020 0.000 1.175 232 A CA 0.663 52.717 52.037 0.028 0.000 0.627 232 A CB -0.696 18.309 19.000 0.010 0.000 0.815 232 A HN 0.255 nan 8.150 nan 0.000 0.443 233 L N -1.113 120.131 121.223 0.036 0.000 2.027 233 L HA -0.124 4.217 4.340 0.002 0.000 0.206 233 L C 2.841 179.791 176.870 0.134 0.000 1.074 233 L CA 1.381 56.248 54.840 0.045 0.000 0.745 233 L CB -0.446 41.733 42.059 0.201 0.000 0.898 233 L HN 0.418 nan 8.230 nan 0.000 0.433 234 R N -0.617 119.969 120.500 0.144 0.000 2.096 234 R HA -0.163 4.178 4.340 0.002 0.000 0.235 234 R C 2.227 178.595 176.300 0.112 0.000 1.127 234 R CA 1.415 57.604 56.100 0.148 0.000 0.968 234 R CB -0.232 30.123 30.300 0.091 0.000 0.861 234 R HN 0.385 nan 8.270 nan 0.000 0.440 235 A N 0.508 123.359 122.820 0.052 0.000 1.968 235 A HA -0.033 4.288 4.320 0.002 0.000 0.217 235 A C 2.237 179.801 177.584 -0.033 0.000 1.169 235 A CA 1.453 53.500 52.037 0.017 0.000 0.638 235 A CB -0.378 18.627 19.000 0.008 0.000 0.812 235 A HN 0.408 nan 8.150 nan 0.000 0.446 236 A N -1.279 121.459 122.820 -0.137 0.000 1.897 236 A HA 0.072 4.393 4.320 0.002 0.000 0.215 236 A C 1.976 179.420 177.584 -0.233 0.000 1.181 236 A CA 1.206 53.046 52.037 -0.328 0.000 0.620 236 A CB -0.661 17.859 19.000 -0.801 0.000 0.821 236 A HN 0.467 nan 8.150 nan 0.000 0.443 237 F N -0.228 119.670 119.950 -0.087 0.000 2.146 237 F HA -0.075 4.453 4.527 0.002 0.000 0.298 237 F C 2.120 177.940 175.800 0.033 0.000 1.096 237 F CA 1.301 59.332 58.000 0.052 0.000 1.275 237 F CB -0.177 38.834 39.000 0.018 0.000 1.008 237 F HN 0.106 nan 8.300 nan 0.000 0.480 238 I N 0.005 120.688 120.570 0.189 0.000 2.286 238 I HA -0.275 3.897 4.170 0.002 0.000 0.248 238 I C 2.371 178.534 176.117 0.078 0.000 1.115 238 I CA 1.633 62.995 61.300 0.104 0.000 1.392 238 I CB -0.278 37.759 38.000 0.062 0.000 1.065 238 I HN 0.155 nan 8.210 nan 0.000 0.418 239 E N 1.380 121.617 120.200 0.062 0.000 2.076 239 E HA -0.147 4.204 4.350 0.002 0.000 0.190 239 E C 2.154 178.796 176.600 0.069 0.000 0.979 239 E CA 1.342 57.768 56.400 0.045 0.000 0.807 239 E CB -0.168 29.541 29.700 0.015 0.000 0.761 239 E HN 0.350 nan 8.360 nan 0.000 0.454 240 A N 1.406 124.289 122.820 0.104 0.000 1.877 240 A HA -0.259 4.063 4.320 0.002 0.000 0.216 240 A C 2.245 179.911 177.584 0.136 0.000 1.186 240 A CA 1.915 54.041 52.037 0.147 0.000 0.620 240 A CB -1.083 18.072 19.000 0.258 0.000 0.822 240 A HN 0.570 nan 8.150 nan 0.000 0.443 241 D N 0.060 120.554 120.400 0.157 0.000 2.178 241 D HA -0.145 4.496 4.640 0.002 0.000 0.201 241 D C 2.037 178.370 176.300 0.055 0.000 0.980 241 D CA 1.811 55.877 54.000 0.111 0.000 0.842 241 D CB 0.047 40.913 40.800 0.110 0.000 0.948 241 D HN 0.525 nan 8.370 nan 0.000 0.472 242 S N -0.805 114.925 115.700 0.050 0.000 2.470 242 S HA -0.057 4.414 4.470 0.002 0.000 0.225 242 S C 1.826 176.442 174.600 0.027 0.000 1.006 242 S CA 0.347 58.563 58.200 0.027 0.000 0.934 242 S CB 0.264 63.478 63.200 0.023 0.000 0.778 242 S HN 0.045 nan 8.310 nan 0.000 0.517 243 Q N 0.729 120.552 119.800 0.038 0.000 2.281 243 Q HA 0.600 4.941 4.340 0.002 0.000 0.215 243 Q C 0.248 176.271 176.000 0.038 0.000 0.867 243 Q CA 0.435 56.258 55.803 0.034 0.000 0.940 243 Q CB 1.101 29.861 28.738 0.037 0.000 1.111 243 Q HN 0.720 nan 8.270 nan 0.000 0.513 244 A N -0.956 121.892 122.820 0.048 0.000 2.532 244 A HA 0.519 4.840 4.320 0.002 0.000 0.290 244 A C -0.429 177.190 177.584 0.057 0.000 1.143 244 A CA -0.507 51.561 52.037 0.052 0.000 0.728 244 A CB 0.937 19.973 19.000 0.061 0.000 1.317 244 A HN 0.039 nan 8.150 nan 0.000 0.414 245 D N -0.786 119.657 120.400 0.071 0.000 2.301 245 D HA 0.197 4.839 4.640 0.002 0.000 0.206 245 D C -0.041 176.355 176.300 0.158 0.000 0.979 245 D CA 1.276 55.336 54.000 0.100 0.000 0.874 245 D CB 0.734 41.600 40.800 0.111 0.000 0.968 245 D HN 0.187 nan 8.370 nan 0.000 0.510 246 V N 1.196 121.194 119.914 0.139 0.000 2.841 246 V HA 0.329 4.450 4.120 0.002 0.000 0.310 246 V C -0.359 175.800 176.094 0.109 0.000 1.090 246 V CA -0.854 61.543 62.300 0.162 0.000 0.930 246 V CB 3.013 34.924 31.823 0.146 0.000 1.014 246 V HN -0.273 nan 8.190 nan 0.000 0.425 247 V N 5.407 125.395 119.914 0.124 0.000 2.448 247 V HA 0.574 4.695 4.120 0.002 0.000 0.295 247 V C -0.444 175.594 176.094 -0.092 0.000 1.025 247 V CA -0.390 61.969 62.300 0.098 0.000 0.859 247 V CB 1.775 33.794 31.823 0.328 0.000 0.988 247 V HN 0.682 nan 8.190 nan 0.000 0.431 248 I N 3.511 123.935 120.570 -0.243 0.000 2.418 248 I HA 0.359 4.530 4.170 0.002 0.000 0.287 248 I C 0.190 175.978 176.117 -0.549 0.000 1.008 248 I CA -0.322 60.755 61.300 -0.372 0.000 1.104 248 I CB 2.131 40.027 38.000 -0.174 0.000 1.264 248 I HN 0.636 nan 8.210 nan 0.000 0.438 249 S N 3.726 119.121 115.700 -0.507 0.000 2.465 249 S HA 0.152 4.624 4.470 0.002 0.000 0.279 249 S C 1.050 175.548 174.600 -0.170 0.000 1.201 249 S CA -0.380 57.608 58.200 -0.355 0.000 1.053 249 S CB 0.861 64.074 63.200 0.022 0.000 0.953 249 S HN 0.731 nan 8.310 nan 0.000 0.488 250 S N 3.218 118.846 115.700 -0.120 0.000 2.575 250 S HA 0.491 4.962 4.470 0.002 0.000 0.215 250 S C 0.809 175.422 174.600 0.020 0.000 0.966 250 S CA 0.012 58.187 58.200 -0.043 0.000 0.911 250 S CB -0.272 62.894 63.200 -0.056 0.000 0.780 250 S HN 1.495 nan 8.310 nan 0.000 0.514 251 G N -1.663 107.164 108.800 0.045 0.000 2.308 251 G HA2 0.520 4.481 3.960 0.002 0.000 0.288 251 G HA3 0.520 4.481 3.960 0.002 0.000 0.288 251 G C 0.201 175.164 174.900 0.104 0.000 1.722 251 G CA -0.247 44.900 45.100 0.079 0.000 0.924 251 G HN 1.193 nan 8.290 nan 0.000 0.732 252 G N -0.837 108.030 108.800 0.112 0.000 2.376 252 G HA2 -0.020 3.941 3.960 0.002 0.000 0.208 252 G HA3 -0.020 3.941 3.960 0.002 0.000 0.208 252 G C 0.637 175.606 174.900 0.114 0.000 1.032 252 G CA 0.591 45.760 45.100 0.115 0.000 0.641 252 G HN 1.800 nan 8.290 nan 0.000 0.503 253 V N 2.295 122.311 119.914 0.169 0.000 2.811 253 V HA 0.526 4.647 4.120 0.002 0.000 0.302 253 V C 1.491 177.680 176.094 0.158 0.000 1.063 253 V CA 0.526 62.941 62.300 0.192 0.000 1.088 253 V CB 1.527 33.582 31.823 0.387 0.000 0.982 253 V HN 0.876 nan 8.190 nan 0.000 0.485 254 S N 2.496 118.257 115.700 0.101 0.000 2.558 254 S HA 0.106 4.577 4.470 0.002 0.000 0.288 254 S C 0.591 175.340 174.600 0.248 0.000 1.318 254 S CA 0.064 58.313 58.200 0.081 0.000 1.056 254 S CB 0.830 63.990 63.200 -0.066 0.000 0.853 254 S HN 1.072 nan 8.310 nan 0.000 0.505 255 V N 1.865 121.900 119.914 0.202 0.000 3.346 255 V HA 0.671 4.793 4.120 0.002 0.000 0.309 255 V C 1.071 177.345 176.094 0.299 0.000 1.457 255 V CA 0.475 62.968 62.300 0.321 0.000 1.069 255 V CB -0.331 31.628 31.823 0.228 0.000 0.944 255 V HN 1.049 nan 8.190 nan 0.000 0.449 256 G N 0.107 108.901 108.800 -0.009 0.000 4.338 256 G HA2 -0.023 3.938 3.960 0.002 0.000 0.195 256 G HA3 -0.023 3.938 3.960 0.002 0.000 0.195 256 G C -0.131 174.610 174.900 -0.265 0.000 1.164 256 G CA -0.110 44.871 45.100 -0.200 0.000 0.872 256 G HN 0.369 nan 8.290 nan 0.000 0.301 257 E N 1.795 121.923 120.200 -0.120 0.000 2.652 257 E HA 0.436 4.788 4.350 0.002 0.000 0.255 257 E C 0.706 177.219 176.600 -0.144 0.000 0.952 257 E CA 0.516 56.858 56.400 -0.096 0.000 0.947 257 E CB 0.861 30.540 29.700 -0.035 0.000 0.912 257 E HN 0.652 nan 8.360 nan 0.000 0.489 258 A N 4.953 127.696 122.820 -0.129 0.000 2.488 258 A HA 0.395 4.716 4.320 0.002 0.000 0.249 258 A C -0.295 177.242 177.584 -0.078 0.000 1.083 258 A CA 0.149 52.108 52.037 -0.129 0.000 0.768 258 A CB 0.145 19.086 19.000 -0.098 0.000 1.017 258 A HN 0.710 nan 8.150 nan 0.000 0.496 259 D N -0.214 120.136 120.400 -0.083 0.000 2.804 259 D HA 0.071 4.713 4.640 0.002 0.000 0.309 259 D C 0.259 176.534 176.300 -0.042 0.000 1.311 259 D CA 0.036 54.022 54.000 -0.023 0.000 0.765 259 D CB -0.381 40.419 40.800 -0.000 0.000 1.293 259 D HN 0.503 nan 8.370 nan 0.000 0.434 260 Y N -0.848 119.434 120.300 -0.031 0.000 2.241 260 Y HA -0.142 4.409 4.550 0.002 0.000 0.286 260 Y C 2.112 177.995 175.900 -0.028 0.000 1.166 260 Y CA 2.373 60.450 58.100 -0.038 0.000 1.203 260 Y CB -1.409 37.023 38.460 -0.046 0.000 0.977 260 Y HN 0.499 nan 8.280 nan 0.000 0.529 261 T N -1.580 112.469 114.554 -0.842 0.000 2.777 261 T HA -0.185 4.167 4.350 0.002 0.000 0.266 261 T C 1.800 176.352 174.700 -0.246 0.000 1.040 261 T CA 1.479 63.236 62.100 -0.571 0.000 1.141 261 T CB -0.474 68.102 68.868 -0.485 0.000 0.868 261 T HN 0.459 nan 8.240 nan 0.000 0.444 262 K N 1.151 121.426 120.400 -0.209 0.000 2.103 262 K HA -0.134 4.187 4.320 0.002 0.000 0.207 262 K C 2.593 179.118 176.600 -0.125 0.000 1.048 262 K CA 1.850 58.042 56.287 -0.158 0.000 0.930 262 K CB -0.459 31.890 32.500 -0.252 0.000 0.716 262 K HN 0.635 nan 8.250 nan 0.000 0.444 263 T N -1.409 113.075 114.554 -0.117 0.000 2.985 263 T HA -0.043 4.308 4.350 0.002 0.000 0.266 263 T C 1.778 176.414 174.700 -0.106 0.000 1.076 263 T CA 0.745 62.793 62.100 -0.086 0.000 1.135 263 T CB -0.169 68.669 68.868 -0.049 0.000 0.890 263 T HN 0.099 nan 8.240 nan 0.000 0.480 264 I N 0.839 121.332 120.570 -0.127 0.000 2.315 264 I HA 0.031 4.202 4.170 0.002 0.000 0.248 264 I C 2.490 178.410 176.117 -0.328 0.000 1.117 264 I CA 0.819 62.016 61.300 -0.171 0.000 1.404 264 I CB -0.355 37.577 38.000 -0.113 0.000 1.071 264 I HN 0.250 nan 8.210 nan 0.000 0.419 265 L N -0.043 120.964 121.223 -0.359 0.000 1.976 265 L HA -0.245 4.096 4.340 0.002 0.000 0.209 265 L C 2.503 179.189 176.870 -0.308 0.000 1.071 265 L CA 1.722 56.276 54.840 -0.477 0.000 0.746 265 L CB -0.420 41.450 42.059 -0.314 0.000 0.890 265 L HN 0.246 nan 8.230 nan 0.000 0.432 266 E N -0.492 119.622 120.200 -0.143 0.000 2.118 266 E HA -0.280 4.071 4.350 0.002 0.000 0.195 266 E C 2.025 178.551 176.600 -0.124 0.000 0.992 266 E CA 1.132 57.478 56.400 -0.090 0.000 0.804 266 E CB 0.010 29.696 29.700 -0.024 0.000 0.741 266 E HN 0.367 nan 8.360 nan 0.000 0.458 267 E N 0.293 120.409 120.200 -0.140 0.000 2.204 267 E HA -0.161 4.190 4.350 0.002 0.000 0.194 267 E C 1.538 178.048 176.600 -0.150 0.000 0.989 267 E CA 0.741 57.067 56.400 -0.123 0.000 0.824 267 E CB 0.183 29.820 29.700 -0.106 0.000 0.756 267 E HN 0.293 nan 8.360 nan 0.000 0.477 268 L N -0.868 120.221 121.223 -0.224 0.000 2.664 268 L HA 0.332 4.673 4.340 0.002 0.000 0.233 268 L C 0.949 177.680 176.870 -0.231 0.000 1.113 268 L CA 0.145 54.845 54.840 -0.233 0.000 0.896 268 L CB 1.077 42.938 42.059 -0.329 0.000 1.163 268 L HN 0.067 nan 8.230 nan 0.000 0.497 269 G N -0.598 108.060 108.800 -0.238 0.000 2.428 269 G HA2 0.250 4.211 3.960 0.002 0.000 0.304 269 G HA3 0.250 4.211 3.960 0.002 0.000 0.304 269 G C -1.648 173.136 174.900 -0.193 0.000 1.303 269 G CA -0.621 44.350 45.100 -0.214 0.000 0.825 269 G HN -0.137 nan 8.290 nan 0.000 0.484 270 E N 0.460 120.553 120.200 -0.178 0.000 2.014 270 E HA 0.490 4.841 4.350 0.002 0.000 0.275 270 E C -0.793 175.689 176.600 -0.196 0.000 0.997 270 E CA -0.242 56.072 56.400 -0.142 0.000 0.804 270 E CB 1.587 31.233 29.700 -0.091 0.000 1.090 270 E HN 0.318 nan 8.360 nan 0.000 0.401 271 I N 1.693 122.115 120.570 -0.247 0.000 2.433 271 I HA 0.380 4.551 4.170 0.002 0.000 0.292 271 I C -0.154 175.652 176.117 -0.520 0.000 1.001 271 I CA -0.663 60.379 61.300 -0.430 0.000 1.119 271 I CB 1.983 39.640 38.000 -0.571 0.000 1.289 271 I HN 0.416 nan 8.210 nan 0.000 0.438 272 A N 6.164 128.641 122.820 -0.571 0.000 2.305 272 A HA 0.729 5.050 4.320 0.002 0.000 0.322 272 A C -0.999 176.091 177.584 -0.823 0.000 1.187 272 A CA -0.297 51.451 52.037 -0.481 0.000 0.825 272 A CB 0.116 18.963 19.000 -0.255 0.000 1.164 272 A HN 0.499 nan 8.150 nan 0.000 0.498 273 F N 2.888 122.774 119.950 -0.107 0.000 2.335 273 F HA 0.334 4.863 4.527 0.002 0.000 0.365 273 F C -0.153 175.757 175.800 0.184 0.000 1.122 273 F CA -0.265 57.717 58.000 -0.030 0.000 1.151 273 F CB 0.591 39.602 39.000 0.019 0.000 1.282 273 F HN 0.519 nan 8.300 nan 0.000 0.513 274 W N 2.689 124.120 121.300 0.217 0.000 2.359 274 W HA 0.501 5.163 4.660 0.002 0.000 0.344 274 W C -0.313 176.328 176.519 0.203 0.000 1.170 274 W CA -1.669 55.798 57.345 0.203 0.000 1.296 274 W CB 0.847 30.438 29.460 0.218 0.000 1.197 274 W HN 0.243 nan 8.180 nan 0.000 0.618 275 K N 2.752 123.387 120.400 0.391 0.000 2.575 275 K HA 0.328 4.649 4.320 0.002 0.000 0.236 275 K C -0.892 175.813 176.600 0.176 0.000 0.976 275 K CA -0.943 55.495 56.287 0.251 0.000 0.985 275 K CB 1.152 33.762 32.500 0.184 0.000 1.198 275 K HN -0.062 nan 8.250 nan 0.000 0.464 276 L N 1.987 123.317 121.223 0.179 0.000 2.349 276 L HA 0.219 4.560 4.340 0.002 0.000 0.275 276 L C 0.846 177.762 176.870 0.076 0.000 1.115 276 L CA -0.095 54.805 54.840 0.101 0.000 0.820 276 L CB 0.762 42.879 42.059 0.095 0.000 1.135 276 L HN 0.727 nan 8.230 nan 0.000 0.445 277 A N 6.293 129.139 122.820 0.043 0.000 3.077 277 A HA 0.445 4.766 4.320 0.002 0.000 0.255 277 A C 0.229 177.847 177.584 0.055 0.000 1.728 277 A CA -0.161 51.900 52.037 0.041 0.000 1.383 277 A CB -1.242 17.768 19.000 0.017 0.000 1.097 277 A HN 0.649 nan 8.150 nan 0.000 0.634 278 I N -3.189 117.430 120.570 0.082 0.000 3.239 278 I HA 0.829 5.001 4.170 0.002 0.000 0.314 278 I C -0.807 175.383 176.117 0.123 0.000 1.126 278 I CA -1.345 60.032 61.300 0.128 0.000 0.973 278 I CB 2.419 40.505 38.000 0.143 0.000 1.252 278 I HN 0.084 nan 8.210 nan 0.000 0.463 279 K N 2.844 123.343 120.400 0.164 0.000 2.557 279 K HA 0.524 4.846 4.320 0.002 0.000 0.257 279 K C -3.053 173.646 176.600 0.166 0.000 0.933 279 K CA -1.401 54.965 56.287 0.132 0.000 0.820 279 K CB 2.753 35.309 32.500 0.093 0.000 1.330 279 K HN 0.450 nan 8.250 nan 0.000 0.432 280 P HA 0.301 nan 4.420 nan 0.000 0.275 280 P C 0.201 177.568 177.300 0.111 0.000 1.266 280 P CA 0.591 63.763 63.100 0.120 0.000 0.793 280 P CB 0.643 32.420 31.700 0.129 0.000 1.074 281 G N -0.356 108.514 108.800 0.117 0.000 2.627 281 G HA2 -0.069 3.892 3.960 0.002 0.000 0.214 281 G HA3 -0.069 3.892 3.960 0.002 0.000 0.214 281 G C -0.084 174.887 174.900 0.119 0.000 1.331 281 G CA 0.511 45.683 45.100 0.119 0.000 0.891 281 G HN 0.889 nan 8.290 nan 0.000 0.539 282 K N -2.212 118.269 120.400 0.136 0.000 2.190 282 K HA 0.021 4.342 4.320 0.002 0.000 0.173 282 K C -2.542 174.181 176.600 0.206 0.000 2.581 282 K CA 0.669 57.045 56.287 0.147 0.000 1.287 282 K CB -0.538 32.039 32.500 0.128 0.000 2.848 282 K HN 0.667 nan 8.250 nan 0.000 0.385 283 P HA 0.278 nan 4.420 nan 0.000 0.279 283 P C -1.145 176.387 177.300 0.388 0.000 1.239 283 P CA 0.250 63.518 63.100 0.281 0.000 0.789 283 P CB 0.492 32.326 31.700 0.224 0.000 0.933 284 F N 1.563 121.635 119.950 0.203 0.000 2.622 284 F HA 0.563 5.091 4.527 0.002 0.000 0.318 284 F C -1.665 174.174 175.800 0.064 0.000 1.135 284 F CA -0.760 57.329 58.000 0.147 0.000 1.015 284 F CB 1.445 40.551 39.000 0.176 0.000 1.275 284 F HN 0.443 nan 8.300 nan 0.000 0.457 285 A N 5.702 128.098 122.820 -0.706 0.000 2.304 285 A HA 0.822 5.143 4.320 0.002 0.000 0.323 285 A C -1.980 175.014 177.584 -0.984 0.000 1.195 285 A CA -0.464 51.160 52.037 -0.689 0.000 0.826 285 A CB 0.678 19.543 19.000 -0.226 0.000 1.184 285 A HN 0.860 nan 8.150 nan 0.000 0.496 286 F N 1.512 120.842 119.950 -1.033 0.000 2.641 286 F HA 0.697 5.225 4.527 0.002 0.000 0.308 286 F C 0.074 175.597 175.800 -0.461 0.000 1.105 286 F CA 0.709 58.263 58.000 -0.744 0.000 0.964 286 F CB 1.816 40.338 39.000 -0.796 0.000 1.294 286 F HN 1.250 nan 8.300 nan 0.000 0.442 287 G N 3.860 112.012 108.800 -1.079 0.000 2.317 287 G HA2 0.257 4.219 3.960 0.002 0.000 0.293 287 G HA3 0.257 4.219 3.960 0.002 0.000 0.293 287 G C -2.349 172.350 174.900 -0.336 0.000 1.287 287 G CA -1.095 43.651 45.100 -0.590 0.000 0.850 287 G HN 0.594 nan 8.290 nan 0.000 0.515 288 K N 0.285 120.526 120.400 -0.265 0.000 2.159 288 K HA 0.660 4.981 4.320 0.002 0.000 0.266 288 K C -0.107 176.307 176.600 -0.310 0.000 0.975 288 K CA -0.461 55.574 56.287 -0.419 0.000 0.865 288 K CB 1.378 33.570 32.500 -0.513 0.000 1.087 288 K HN 0.407 nan 8.250 nan 0.000 0.446 289 L N 0.653 121.703 121.223 -0.288 0.000 2.578 289 L HA 0.275 4.616 4.340 0.002 0.000 0.259 289 L C 1.940 178.680 176.870 -0.218 0.000 1.082 289 L CA -0.560 54.151 54.840 -0.216 0.000 0.843 289 L CB 0.671 42.657 42.059 -0.122 0.000 1.535 289 L HN 0.654 nan 8.230 nan 0.000 0.510 290 S N 0.344 115.951 115.700 -0.155 0.000 2.392 290 S HA -0.164 4.308 4.470 0.002 0.000 0.225 290 S C 0.924 175.431 174.600 -0.154 0.000 1.041 290 S CA 1.709 59.828 58.200 -0.135 0.000 1.100 290 S CB -0.255 62.893 63.200 -0.087 0.000 1.029 290 S HN 0.634 nan 8.310 nan 0.000 0.424 291 N N 0.797 119.421 118.700 -0.127 0.000 2.351 291 N HA 0.223 4.964 4.740 0.002 0.000 0.254 291 N C -0.610 174.814 175.510 -0.143 0.000 1.241 291 N CA 0.107 53.082 53.050 -0.125 0.000 0.883 291 N CB 1.034 39.482 38.487 -0.064 0.000 1.202 291 N HN 0.445 nan 8.380 nan 0.000 0.512 292 S N -1.043 114.525 115.700 -0.221 0.000 2.636 292 S HA 0.551 5.023 4.470 0.002 0.000 0.268 292 S C -1.971 172.439 174.600 -0.317 0.000 1.159 292 S CA -0.919 57.172 58.200 -0.182 0.000 0.815 292 S CB 1.328 64.529 63.200 0.001 0.000 1.130 292 S HN 0.206 nan 8.310 nan 0.000 0.471 293 W N 0.736 122.033 121.300 -0.004 0.000 2.520 293 W HA 0.705 5.366 4.660 0.002 0.000 0.323 293 W C -0.790 175.718 176.519 -0.018 0.000 1.062 293 W CA -0.653 56.650 57.345 -0.069 0.000 1.215 293 W CB 1.553 30.999 29.460 -0.024 0.000 1.340 293 W HN 0.627 nan 8.180 nan 0.000 0.516 294 F N 3.611 123.559 119.950 -0.002 0.000 2.458 294 F HA 0.653 5.181 4.527 0.002 0.000 0.336 294 F C -0.730 175.015 175.800 -0.093 0.000 1.114 294 F CA -1.125 56.844 58.000 -0.052 0.000 0.987 294 F CB 0.727 39.660 39.000 -0.111 0.000 1.130 294 F HN 0.182 nan 8.300 nan 0.000 0.458 295 C N 4.579 123.288 119.300 -0.984 0.000 2.381 295 C HA 0.742 5.203 4.460 0.002 0.000 0.328 295 C C 0.359 174.644 174.990 -1.175 0.000 1.190 295 C CA -0.966 57.593 59.018 -0.765 0.000 1.369 295 C CB 0.532 28.216 27.740 -0.094 0.000 2.029 295 C HN 1.079 nan 8.230 nan 0.000 0.448 296 G N 3.446 111.627 108.800 -1.032 0.000 2.368 296 G HA2 0.661 4.622 3.960 0.002 0.000 0.320 296 G HA3 0.661 4.622 3.960 0.002 0.000 0.320 296 G C -0.825 174.004 174.900 -0.117 0.000 1.158 296 G CA -0.300 44.533 45.100 -0.445 0.000 0.912 296 G HN 0.689 nan 8.290 nan 0.000 0.456 297 L N 3.522 124.769 121.223 0.040 0.000 2.344 297 L HA 0.496 4.837 4.340 0.002 0.000 0.272 297 L C -1.745 175.223 176.870 0.163 0.000 1.035 297 L CA -2.161 52.788 54.840 0.182 0.000 0.807 297 L CB 2.317 44.475 42.059 0.165 0.000 1.237 297 L HN 0.337 nan 8.230 nan 0.000 0.442 298 P HA 0.034 nan 4.420 nan 0.000 0.272 298 P C 0.403 177.783 177.300 0.134 0.000 1.230 298 P CA -0.234 62.963 63.100 0.162 0.000 0.788 298 P CB 0.883 32.686 31.700 0.171 0.000 0.949 299 G N 1.466 110.337 108.800 0.117 0.000 2.421 299 G HA2 -0.181 3.780 3.960 0.002 0.000 0.217 299 G HA3 -0.181 3.780 3.960 0.002 0.000 0.217 299 G C 0.751 175.712 174.900 0.102 0.000 1.143 299 G CA 0.161 45.321 45.100 0.100 0.000 0.784 299 G HN 0.625 nan 8.290 nan 0.000 0.541 300 N N 1.133 119.904 118.700 0.118 0.000 2.411 300 N HA 0.144 4.885 4.740 0.002 0.000 0.265 300 N C -1.228 174.378 175.510 0.161 0.000 1.266 300 N CA -1.027 52.104 53.050 0.135 0.000 0.889 300 N CB 1.393 39.967 38.487 0.145 0.000 1.069 300 N HN -0.113 nan 8.380 nan 0.000 0.476 301 P HA -0.218 nan 4.420 nan 0.000 0.215 301 P C 1.146 178.669 177.300 0.371 0.000 1.157 301 P CA 0.944 64.169 63.100 0.209 0.000 0.874 301 P CB 0.189 31.985 31.700 0.161 0.000 0.790 302 V N -0.478 119.679 119.914 0.404 0.000 2.407 302 V HA -0.192 3.929 4.120 0.002 0.000 0.248 302 V C 2.238 178.512 176.094 0.301 0.000 1.055 302 V CA 2.322 64.869 62.300 0.411 0.000 1.049 302 V CB -1.326 30.681 31.823 0.306 0.000 0.662 302 V HN 0.166 nan 8.190 nan 0.000 0.455 303 S N 0.161 115.998 115.700 0.229 0.000 2.436 303 S HA 0.044 4.515 4.470 0.002 0.000 0.228 303 S C 2.130 176.835 174.600 0.176 0.000 1.014 303 S CA 1.010 59.319 58.200 0.181 0.000 0.950 303 S CB -0.162 63.134 63.200 0.160 0.000 0.784 303 S HN 0.624 nan 8.310 nan 0.000 0.504 304 A N 1.491 124.422 122.820 0.186 0.000 1.930 304 A HA -0.001 4.320 4.320 0.002 0.000 0.215 304 A C 2.272 179.972 177.584 0.194 0.000 1.176 304 A CA 1.579 53.719 52.037 0.173 0.000 0.632 304 A CB -1.090 17.989 19.000 0.132 0.000 0.819 304 A HN 0.414 nan 8.150 nan 0.000 0.445 305 T N 0.410 115.082 114.554 0.198 0.000 2.701 305 T HA -0.083 4.268 4.350 0.002 0.000 0.263 305 T C 1.881 176.744 174.700 0.272 0.000 1.040 305 T CA 1.242 63.460 62.100 0.195 0.000 1.147 305 T CB -0.341 68.552 68.868 0.042 0.000 0.865 305 T HN 0.272 nan 8.240 nan 0.000 0.426 306 L N 1.184 122.547 121.223 0.234 0.000 2.042 306 L HA -0.134 4.207 4.340 0.002 0.000 0.210 306 L C 2.274 179.157 176.870 0.023 0.000 1.076 306 L CA 2.000 56.925 54.840 0.142 0.000 0.749 306 L CB -1.420 40.693 42.059 0.090 0.000 0.893 306 L HN 0.317 nan 8.230 nan 0.000 0.432 307 T N -0.339 114.245 114.554 0.049 0.000 2.857 307 T HA -0.185 4.166 4.350 0.002 0.000 0.266 307 T C 1.549 176.207 174.700 -0.069 0.000 1.048 307 T CA 1.422 63.484 62.100 -0.064 0.000 1.139 307 T CB -0.389 68.490 68.868 0.018 0.000 0.874 307 T HN 0.401 nan 8.240 nan 0.000 0.455 308 F N 0.899 120.832 119.950 -0.027 0.000 2.051 308 F HA -0.124 4.404 4.527 0.003 0.000 0.296 308 F C 2.178 177.963 175.800 -0.024 0.000 1.122 308 F CA 1.104 59.094 58.000 -0.017 0.000 1.201 308 F CB -0.624 38.393 39.000 0.028 0.000 0.978 308 F HN 0.136 nan 8.300 nan 0.000 0.472 309 Y N 0.898 121.256 120.300 0.098 0.000 2.151 309 Y HA -0.298 4.253 4.550 0.002 0.000 0.284 309 Y C 2.270 178.054 175.900 -0.193 0.000 1.166 309 Y CA 2.227 60.330 58.100 0.005 0.000 1.163 309 Y CB -0.228 38.367 38.460 0.225 0.000 0.974 309 Y HN 0.203 nan 8.280 nan 0.000 0.511 310 Q N -1.116 118.624 119.800 -0.101 0.000 2.396 310 Q HA 0.137 4.478 4.340 0.002 0.000 0.209 310 Q C 1.781 177.589 176.000 -0.320 0.000 0.906 310 Q CA 0.647 56.301 55.803 -0.248 0.000 0.927 310 Q CB 0.824 29.277 28.738 -0.475 0.000 1.069 310 Q HN 0.532 nan 8.270 nan 0.000 0.523 311 L N -1.542 119.445 121.223 -0.392 0.000 2.588 311 L HA 0.090 4.432 4.340 0.002 0.000 0.194 311 L C 1.988 178.602 176.870 -0.427 0.000 1.070 311 L CA 0.223 54.792 54.840 -0.452 0.000 0.852 311 L CB 0.105 41.738 42.059 -0.710 0.000 1.199 311 L HN -0.146 nan 8.230 nan 0.000 0.486 312 V N -0.075 119.547 119.914 -0.488 0.000 2.453 312 V HA -0.237 3.884 4.120 0.002 0.000 0.247 312 V C 2.303 178.037 176.094 -0.600 0.000 1.048 312 V CA 1.573 63.579 62.300 -0.490 0.000 1.049 312 V CB -0.301 31.183 31.823 -0.564 0.000 0.672 312 V HN 0.437 nan 8.190 nan 0.000 0.457 313 Q N -0.085 119.247 119.800 -0.780 0.000 2.045 313 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 313 Q C -0.063 175.725 176.000 -0.354 0.000 0.991 313 Q CA 2.543 57.998 55.803 -0.580 0.000 0.851 313 Q CB -0.968 27.411 28.738 -0.598 0.000 0.911 313 Q HN 0.518 nan 8.270 nan 0.000 0.418 314 P HA -0.167 nan 4.420 nan 0.000 0.216 314 P C 1.344 178.521 177.300 -0.204 0.000 1.150 314 P CA 0.949 63.913 63.100 -0.227 0.000 0.837 314 P CB -0.171 31.401 31.700 -0.213 0.000 0.786 315 L N -0.821 120.262 121.223 -0.232 0.000 2.017 315 L HA -0.138 4.203 4.340 0.002 0.000 0.208 315 L C 2.271 179.049 176.870 -0.154 0.000 1.073 315 L CA 1.803 56.521 54.840 -0.204 0.000 0.745 315 L CB -1.335 40.602 42.059 -0.203 0.000 0.894 315 L HN -0.176 nan 8.230 nan 0.000 0.432 316 L N -0.323 120.808 121.223 -0.153 0.000 2.083 316 L HA -0.181 4.160 4.340 0.002 0.000 0.209 316 L C 2.744 179.562 176.870 -0.087 0.000 1.083 316 L CA 1.107 55.888 54.840 -0.099 0.000 0.752 316 L CB -1.019 40.978 42.059 -0.103 0.000 0.899 316 L HN 0.428 nan 8.230 nan 0.000 0.433 317 A N 0.437 123.188 122.820 -0.114 0.000 1.877 317 A HA -0.270 4.051 4.320 0.002 0.000 0.216 317 A C 2.382 179.922 177.584 -0.073 0.000 1.186 317 A CA 2.158 54.139 52.037 -0.093 0.000 0.620 317 A CB -0.430 18.504 19.000 -0.110 0.000 0.822 317 A HN 0.350 nan 8.150 nan 0.000 0.443 318 K N -0.404 119.947 120.400 -0.082 0.000 2.025 318 K HA 0.027 4.349 4.320 0.002 0.000 0.207 318 K C 1.907 178.484 176.600 -0.039 0.000 1.049 318 K CA 1.132 57.381 56.287 -0.064 0.000 0.933 318 K CB -0.342 32.108 32.500 -0.083 0.000 0.714 318 K HN 0.375 nan 8.250 nan 0.000 0.438 319 L N 1.366 122.564 121.223 -0.040 0.000 2.127 319 L HA -0.187 4.155 4.340 0.002 0.000 0.211 319 L C 2.283 179.160 176.870 0.011 0.000 1.089 319 L CA 2.067 56.907 54.840 0.001 0.000 0.757 319 L CB -0.551 41.516 42.059 0.013 0.000 0.899 319 L HN 0.490 nan 8.230 nan 0.000 0.434 320 S N -1.477 114.218 115.700 -0.010 0.000 2.515 320 S HA 0.013 4.484 4.470 0.002 0.000 0.231 320 S C 1.532 176.128 174.600 -0.007 0.000 0.987 320 S CA 0.779 58.974 58.200 -0.007 0.000 0.936 320 S CB 0.376 63.563 63.200 -0.022 0.000 0.766 320 S HN 0.623 nan 8.310 nan 0.000 0.528 321 G N 1.175 109.970 108.800 -0.009 0.000 2.213 321 G HA2 -0.259 3.703 3.960 0.002 0.000 0.226 321 G HA3 -0.259 3.703 3.960 0.002 0.000 0.226 321 G C -0.001 174.889 174.900 -0.017 0.000 0.992 321 G CA -0.055 45.041 45.100 -0.007 0.000 0.632 321 G HN 0.648 nan 8.290 nan 0.000 0.511 322 N N 1.641 120.324 118.700 -0.028 0.000 2.357 322 N HA 0.227 4.968 4.740 0.002 0.000 0.257 322 N C 1.591 177.083 175.510 -0.030 0.000 1.250 322 N CA 1.270 54.298 53.050 -0.036 0.000 0.862 322 N CB 0.927 39.385 38.487 -0.047 0.000 1.066 322 N HN 0.579 nan 8.380 nan 0.000 0.468 323 T N 0.009 114.548 114.554 -0.025 0.000 3.163 323 T HA 0.324 4.676 4.350 0.002 0.000 0.252 323 T C 0.572 175.259 174.700 -0.021 0.000 1.056 323 T CA -0.425 61.663 62.100 -0.019 0.000 0.947 323 T CB -0.079 68.783 68.868 -0.009 0.000 1.016 323 T HN 0.489 nan 8.240 nan 0.000 0.554 324 A N 2.400 125.203 122.820 -0.028 0.000 2.666 324 A HA 0.521 4.842 4.320 0.002 0.000 0.301 324 A C 0.752 178.319 177.584 -0.028 0.000 1.470 324 A CA -0.711 51.310 52.037 -0.026 0.000 1.159 324 A CB -0.696 18.285 19.000 -0.032 0.000 1.116 324 A HN 0.586 nan 8.150 nan 0.000 0.548 325 S N 1.559 117.246 115.700 -0.022 0.000 2.546 325 S HA 0.508 4.979 4.470 0.002 0.000 0.290 325 S C 0.641 175.227 174.600 -0.022 0.000 1.262 325 S CA 0.091 58.277 58.200 -0.024 0.000 1.083 325 S CB 0.228 63.416 63.200 -0.019 0.000 0.859 325 S HN 2.197 nan 8.310 nan 0.000 0.495 326 G N 1.099 109.882 108.800 -0.028 0.000 2.362 326 G HA2 0.270 4.231 3.960 0.002 0.000 0.656 326 G HA3 0.270 4.231 3.960 0.002 0.000 0.656 326 G C -1.857 173.026 174.900 -0.028 0.000 1.376 326 G CA -1.198 43.889 45.100 -0.022 0.000 0.971 326 G HN 0.641 nan 8.290 nan 0.000 0.636 327 L N 1.581 122.795 121.223 -0.016 0.000 2.346 327 L HA 0.692 5.033 4.340 0.002 0.000 0.276 327 L C -1.601 175.286 176.870 0.028 0.000 1.006 327 L CA -1.483 53.349 54.840 -0.013 0.000 0.817 327 L CB 1.006 43.056 42.059 -0.014 0.000 1.272 327 L HN 0.569 nan 8.230 nan 0.000 0.421 328 P HA -0.002 nan 4.420 nan 0.000 0.270 328 P C -0.609 176.756 177.300 0.107 0.000 1.167 328 P CA 0.004 63.157 63.100 0.089 0.000 0.759 328 P CB 0.220 32.008 31.700 0.147 0.000 0.777 329 A N 3.650 126.527 122.820 0.095 0.000 2.406 329 A HA 0.372 4.693 4.320 0.002 0.000 0.243 329 A C 0.526 178.165 177.584 0.091 0.000 1.082 329 A CA 0.015 52.097 52.037 0.075 0.000 0.786 329 A CB 0.260 19.295 19.000 0.057 0.000 1.029 329 A HN 0.544 nan 8.150 nan 0.000 0.495 330 R N -0.030 120.508 120.500 0.064 0.000 2.854 330 R HA 0.577 4.918 4.340 0.002 0.000 0.271 330 R C -1.228 175.088 176.300 0.028 0.000 0.994 330 R CA -0.706 55.430 56.100 0.060 0.000 0.945 330 R CB 1.923 32.257 30.300 0.057 0.000 1.194 330 R HN 0.912 nan 8.270 nan 0.000 0.476 331 Q N 0.733 120.546 119.800 0.022 0.000 2.416 331 Q HA 0.432 4.774 4.340 0.002 0.000 0.281 331 Q C -1.103 174.893 176.000 -0.007 0.000 1.067 331 Q CA -1.164 54.636 55.803 -0.004 0.000 0.809 331 Q CB 2.623 31.363 28.738 0.003 0.000 1.418 331 Q HN 0.418 nan 8.270 nan 0.000 0.411 332 R N 1.209 121.674 120.500 -0.057 0.000 2.390 332 R HA 0.612 4.954 4.340 0.002 0.000 0.291 332 R C -1.365 174.963 176.300 0.046 0.000 1.070 332 R CA -0.176 55.883 56.100 -0.067 0.000 1.014 332 R CB 0.862 30.996 30.300 -0.277 0.000 1.007 332 R HN 0.536 nan 8.270 nan 0.000 0.466 333 V N 4.141 124.237 119.914 0.304 0.000 3.098 333 V HA 0.312 4.433 4.120 0.002 0.000 0.294 333 V C -0.740 175.598 176.094 0.405 0.000 1.351 333 V CA -0.931 61.614 62.300 0.408 0.000 0.999 333 V CB 2.368 34.291 31.823 0.167 0.000 1.104 333 V HN 0.856 nan 8.190 nan 0.000 0.438 334 R N 1.108 121.712 120.500 0.173 0.000 2.441 334 R HA 0.554 4.895 4.340 0.002 0.000 0.284 334 R C -0.339 175.919 176.300 -0.071 0.000 1.070 334 R CA -0.375 55.638 56.100 -0.145 0.000 1.047 334 R CB 1.026 31.094 30.300 -0.387 0.000 1.016 334 R HN 0.782 nan 8.270 nan 0.000 0.477 335 T N 1.272 115.772 114.554 -0.090 0.000 2.729 335 T HA 0.172 4.524 4.350 0.002 0.000 0.296 335 T C 1.137 175.787 174.700 -0.084 0.000 0.928 335 T CA -0.577 61.483 62.100 -0.068 0.000 1.045 335 T CB 1.610 70.442 68.868 -0.060 0.000 0.902 335 T HN 0.699 nan 8.240 nan 0.000 0.500 336 A N 3.151 125.929 122.820 -0.069 0.000 2.209 336 A HA 0.256 4.577 4.320 0.002 0.000 0.212 336 A C 1.259 178.808 177.584 -0.059 0.000 1.158 336 A CA 0.122 52.120 52.037 -0.065 0.000 0.742 336 A CB 0.041 19.009 19.000 -0.054 0.000 0.790 336 A HN 0.616 nan 8.150 nan 0.000 0.472 337 S N -0.810 114.856 115.700 -0.057 0.000 2.513 337 S HA 0.487 4.958 4.470 0.002 0.000 0.299 337 S C -0.125 174.443 174.600 -0.052 0.000 1.087 337 S CA -0.694 57.475 58.200 -0.052 0.000 1.012 337 S CB 1.277 64.447 63.200 -0.050 0.000 1.044 337 S HN 0.501 nan 8.310 nan 0.000 0.485 338 R N 2.104 122.575 120.500 -0.049 0.000 2.442 338 R HA 0.345 4.686 4.340 0.002 0.000 0.291 338 R C -0.984 175.288 176.300 -0.047 0.000 1.069 338 R CA 0.125 56.197 56.100 -0.047 0.000 1.022 338 R CB 0.129 30.402 30.300 -0.044 0.000 0.976 338 R HN 0.464 nan 8.270 nan 0.000 0.443 339 L N 3.795 124.992 121.223 -0.044 0.000 2.333 339 L HA 0.452 4.794 4.340 0.002 0.000 0.280 339 L C -0.313 176.532 176.870 -0.041 0.000 1.004 339 L CA -0.887 53.927 54.840 -0.044 0.000 0.820 339 L CB 1.892 43.928 42.059 -0.039 0.000 1.247 339 L HN 0.341 nan 8.230 nan 0.000 0.416 340 K N 3.024 123.396 120.400 -0.047 0.000 2.316 340 K HA 0.364 4.685 4.320 0.002 0.000 0.289 340 K C -0.484 176.097 176.600 -0.032 0.000 1.070 340 K CA -0.310 55.952 56.287 -0.042 0.000 0.928 340 K CB 0.894 33.361 32.500 -0.055 0.000 1.039 340 K HN 0.301 nan 8.250 nan 0.000 0.480 341 K N 1.668 122.052 120.400 -0.026 0.000 2.482 341 K HA 0.272 4.593 4.320 0.002 0.000 0.251 341 K C -1.264 175.327 176.600 -0.015 0.000 0.936 341 K CA -0.421 55.854 56.287 -0.020 0.000 0.791 341 K CB 1.715 34.199 32.500 -0.026 0.000 1.213 341 K HN 0.329 nan 8.250 nan 0.000 0.428 342 T N 6.103 120.652 114.554 -0.008 0.000 2.799 342 T HA 0.420 4.771 4.350 0.002 0.000 0.286 342 T C -2.497 172.199 174.700 -0.006 0.000 0.973 342 T CA -1.422 60.676 62.100 -0.004 0.000 1.035 342 T CB 1.227 70.098 68.868 0.005 0.000 0.932 342 T HN 0.465 nan 8.240 nan 0.000 0.469 343 P HA 0.353 nan 4.420 nan 0.000 0.269 343 P C 1.055 178.353 177.300 -0.002 0.000 1.215 343 P CA 0.496 63.592 63.100 -0.008 0.000 0.780 343 P CB 0.530 32.226 31.700 -0.007 0.000 0.898 344 G N 1.183 109.981 108.800 -0.003 0.000 2.541 344 G HA2 -0.138 3.823 3.960 0.002 0.000 0.201 344 G HA3 -0.138 3.823 3.960 0.002 0.000 0.201 344 G C 0.015 174.919 174.900 0.006 0.000 1.026 344 G CA -0.450 44.652 45.100 0.003 0.000 0.687 344 G HN 0.563 nan 8.290 nan 0.000 0.492 345 R N -0.402 120.102 120.500 0.006 0.000 2.795 345 R HA 0.641 4.982 4.340 0.002 0.000 0.275 345 R C -1.196 175.100 176.300 -0.006 0.000 0.981 345 R CA -0.973 55.135 56.100 0.014 0.000 0.917 345 R CB 2.295 32.617 30.300 0.035 0.000 1.202 345 R HN 0.296 nan 8.270 nan 0.000 0.469 346 L N 2.257 123.476 121.223 -0.006 0.000 2.312 346 L HA 0.203 4.544 4.340 0.002 0.000 0.287 346 L C -0.557 176.262 176.870 -0.085 0.000 1.091 346 L CA 0.051 54.845 54.840 -0.076 0.000 0.846 346 L CB 0.224 42.239 42.059 -0.073 0.000 1.219 346 L HN 0.373 nan 8.230 nan 0.000 0.439 347 D N 4.551 124.877 120.400 -0.123 0.000 2.325 347 D HA 0.107 4.748 4.640 0.002 0.000 0.251 347 D C -0.795 175.406 176.300 -0.165 0.000 1.196 347 D CA 0.102 54.064 54.000 -0.063 0.000 0.866 347 D CB 0.265 41.043 40.800 -0.035 0.000 1.101 347 D HN 0.359 nan 8.370 nan 0.000 0.476 348 F N 3.442 123.353 119.950 -0.065 0.000 2.467 348 F HA 0.184 4.712 4.527 0.002 0.000 0.349 348 F C 1.251 177.058 175.800 0.012 0.000 1.182 348 F CA -0.506 57.425 58.000 -0.115 0.000 1.279 348 F CB 0.229 39.008 39.000 -0.367 0.000 1.626 348 F HN 0.100 nan 8.300 nan 0.000 0.596 349 Q N 1.614 121.501 119.800 0.146 0.000 2.317 349 Q HA 0.495 4.836 4.340 0.002 0.000 0.229 349 Q C -0.061 176.052 176.000 0.188 0.000 0.984 349 Q CA -0.709 55.163 55.803 0.114 0.000 0.911 349 Q CB 1.269 30.026 28.738 0.030 0.000 1.217 349 Q HN 0.454 nan 8.270 nan 0.000 0.501 350 R N -0.585 119.939 120.500 0.041 0.000 2.604 350 R HA 0.711 5.052 4.340 0.002 0.000 0.287 350 R C -0.274 175.943 176.300 -0.138 0.000 0.970 350 R CA -0.178 55.875 56.100 -0.077 0.000 0.946 350 R CB 1.782 31.947 30.300 -0.226 0.000 1.127 350 R HN 0.757 nan 8.270 nan 0.000 0.473 351 G N -0.234 108.425 108.800 -0.234 0.000 2.827 351 G HA2 0.518 4.479 3.960 0.002 0.000 0.296 351 G HA3 0.518 4.479 3.960 0.002 0.000 0.296 351 G C -1.654 173.089 174.900 -0.261 0.000 1.362 351 G CA -0.517 44.464 45.100 -0.198 0.000 0.809 351 G HN 0.338 nan 8.290 nan 0.000 0.522 352 V N 0.866 120.673 119.914 -0.178 0.000 2.357 352 V HA 0.350 4.471 4.120 0.002 0.000 0.281 352 V C -0.633 175.388 176.094 -0.121 0.000 1.015 352 V CA -0.506 61.697 62.300 -0.161 0.000 0.827 352 V CB 1.046 32.802 31.823 -0.111 0.000 1.018 352 V HN 0.594 nan 8.190 nan 0.000 0.432 353 L N 6.229 127.370 121.223 -0.136 0.000 2.313 353 L HA 0.530 4.871 4.340 0.002 0.000 0.282 353 L C 0.145 176.978 176.870 -0.062 0.000 1.092 353 L CA 0.882 55.669 54.840 -0.088 0.000 0.831 353 L CB 0.671 42.675 42.059 -0.092 0.000 1.159 353 L HN 0.873 nan 8.230 nan 0.000 0.442 354 Q N 4.718 124.493 119.800 -0.041 0.000 2.534 354 Q HA 0.492 4.834 4.340 0.002 0.000 0.290 354 Q C -1.200 174.791 176.000 -0.015 0.000 0.991 354 Q CA -1.080 54.706 55.803 -0.027 0.000 0.783 354 Q CB 1.473 30.192 28.738 -0.030 0.000 1.470 354 Q HN 0.519 nan 8.270 nan 0.000 0.406 355 R N 1.125 121.620 120.500 -0.009 0.000 2.531 355 R HA 0.284 4.625 4.340 0.002 0.000 0.273 355 R C -0.035 176.261 176.300 -0.006 0.000 1.070 355 R CA -0.121 55.978 56.100 -0.003 0.000 1.112 355 R CB 0.513 30.813 30.300 0.001 0.000 1.049 355 R HN 0.767 nan 8.270 nan 0.000 0.508 356 N N 0.441 119.139 118.700 -0.004 0.000 2.563 356 N HA 0.205 4.947 4.740 0.002 0.000 0.288 356 N C 0.444 175.951 175.510 -0.005 0.000 1.246 356 N CA -0.365 52.680 53.050 -0.008 0.000 0.946 356 N CB 0.401 38.881 38.487 -0.012 0.000 1.213 356 N HN 0.439 nan 8.380 nan 0.000 0.578 357 A N -0.472 122.344 122.820 -0.008 0.000 1.948 357 A HA -0.198 4.124 4.320 0.002 0.000 0.220 357 A C 0.987 178.570 177.584 -0.002 0.000 1.177 357 A CA 1.888 53.922 52.037 -0.006 0.000 0.636 357 A CB -0.823 18.172 19.000 -0.008 0.000 0.815 357 A HN 0.727 nan 8.150 nan 0.000 0.449 358 D N -1.639 118.760 120.400 -0.001 0.000 2.349 358 D HA 0.274 4.916 4.640 0.002 0.000 0.224 358 D C 1.453 177.758 176.300 0.008 0.000 1.029 358 D CA 1.101 55.103 54.000 0.003 0.000 0.879 358 D CB -0.012 40.790 40.800 0.004 0.000 0.906 358 D HN 0.630 nan 8.370 nan 0.000 0.528 359 G N 0.889 109.693 108.800 0.007 0.000 2.199 359 G HA2 -0.301 3.661 3.960 0.002 0.000 0.254 359 G HA3 -0.301 3.661 3.960 0.002 0.000 0.254 359 G C 0.216 175.126 174.900 0.016 0.000 0.982 359 G CA 0.037 45.143 45.100 0.010 0.000 0.632 359 G HN 0.404 nan 8.290 nan 0.000 0.529 360 E N -0.300 119.913 120.200 0.021 0.000 2.374 360 E HA 0.581 4.932 4.350 0.002 0.000 0.260 360 E C -0.059 176.560 176.600 0.031 0.000 1.101 360 E CA -0.805 55.617 56.400 0.035 0.000 0.907 360 E CB 1.071 30.799 29.700 0.047 0.000 1.014 360 E HN 0.081 nan 8.360 nan 0.000 0.427 361 L N 2.091 123.342 121.223 0.046 0.000 2.334 361 L HA 0.275 4.617 4.340 0.002 0.000 0.277 361 L C -0.355 176.539 176.870 0.040 0.000 1.075 361 L CA 0.149 55.011 54.840 0.036 0.000 0.804 361 L CB 0.715 42.797 42.059 0.039 0.000 1.174 361 L HN 0.636 nan 8.230 nan 0.000 0.438 362 E N 2.081 122.288 120.200 0.012 0.000 2.372 362 E HA 0.650 5.001 4.350 0.002 0.000 0.279 362 E C -1.716 174.871 176.600 -0.022 0.000 0.946 362 E CA -1.002 55.398 56.400 -0.001 0.000 0.769 362 E CB 1.547 31.235 29.700 -0.021 0.000 1.230 362 E HN 0.141 nan 8.360 nan 0.000 0.442 363 V N 0.757 120.655 119.914 -0.026 0.000 2.547 363 V HA 0.676 4.797 4.120 0.002 0.000 0.299 363 V C -0.267 175.795 176.094 -0.053 0.000 1.040 363 V CA -0.562 61.710 62.300 -0.046 0.000 0.913 363 V CB 1.453 33.251 31.823 -0.041 0.000 0.992 363 V HN 0.844 nan 8.190 nan 0.000 0.449 364 T N 1.425 115.940 114.554 -0.065 0.000 2.893 364 T HA 0.393 4.744 4.350 0.002 0.000 0.291 364 T C -0.001 174.657 174.700 -0.070 0.000 1.028 364 T CA -0.388 61.675 62.100 -0.061 0.000 0.995 364 T CB 1.798 70.632 68.868 -0.057 0.000 1.051 364 T HN 0.842 nan 8.240 nan 0.000 0.470 365 T N 1.227 115.744 114.554 -0.062 0.000 2.855 365 T HA 0.150 4.502 4.350 0.002 0.000 0.314 365 T C 1.759 176.418 174.700 -0.070 0.000 1.077 365 T CA 0.539 62.600 62.100 -0.065 0.000 1.095 365 T CB 0.358 69.194 68.868 -0.053 0.000 0.987 365 T HN 0.839 nan 8.240 nan 0.000 0.546 366 T N 0.681 115.186 114.554 -0.081 0.000 3.043 366 T HA 0.448 4.799 4.350 0.002 0.000 0.263 366 T C 1.189 175.862 174.700 -0.045 0.000 1.094 366 T CA 0.710 62.764 62.100 -0.078 0.000 1.127 366 T CB -0.224 68.576 68.868 -0.113 0.000 0.905 366 T HN 1.127 nan 8.240 nan 0.000 0.490 367 G N 0.270 109.053 108.800 -0.029 0.000 2.292 367 G HA2 0.056 4.017 3.960 0.002 0.000 0.194 367 G HA3 0.056 4.017 3.960 0.002 0.000 0.194 367 G C -1.044 173.885 174.900 0.047 0.000 1.329 367 G CA -0.582 44.523 45.100 0.009 0.000 1.100 367 G HN 0.651 nan 8.290 nan 0.000 0.470 368 H N 1.573 120.640 119.070 -0.005 0.000 3.046 368 H HA 0.323 4.881 4.556 0.003 0.000 0.303 368 H C 1.130 176.461 175.328 0.005 0.000 1.002 368 H CA 0.114 56.180 56.048 0.030 0.000 1.460 368 H CB 0.815 30.636 29.762 0.098 0.000 1.493 368 H HN 0.283 nan 8.280 nan 0.000 0.559 369 Q N 3.789 123.704 119.800 0.192 0.000 2.322 369 Q HA 0.113 4.455 4.340 0.002 0.000 0.203 369 Q C 0.744 176.878 176.000 0.224 0.000 0.923 369 Q CA 0.253 56.132 55.803 0.127 0.000 0.949 369 Q CB 0.412 29.175 28.738 0.042 0.000 1.039 369 Q HN 0.755 nan 8.270 nan 0.000 0.496 370 G N 0.739 109.833 108.800 0.489 0.000 2.503 370 G HA2 0.186 4.147 3.960 0.002 0.000 0.257 370 G HA3 0.186 4.147 3.960 0.002 0.000 0.257 370 G C 0.625 175.677 174.900 0.253 0.000 1.214 370 G CA -0.137 45.215 45.100 0.419 0.000 0.839 370 G HN 0.250 nan 8.290 nan 0.000 0.559 371 S N -0.274 115.578 115.700 0.253 0.000 2.634 371 S HA -0.026 4.445 4.470 0.002 0.000 0.221 371 S C 1.381 176.093 174.600 0.188 0.000 0.952 371 S CA 0.367 58.674 58.200 0.179 0.000 0.930 371 S CB -0.360 62.944 63.200 0.174 0.000 0.780 371 S HN 0.824 nan 8.310 nan 0.000 0.498 372 H N 1.467 120.567 119.070 0.050 0.000 2.547 372 H HA 0.400 4.957 4.556 0.002 0.000 0.266 372 H C 0.522 175.883 175.328 0.055 0.000 0.988 372 H CA -0.141 55.929 56.048 0.038 0.000 1.147 372 H CB -0.587 29.163 29.762 -0.019 0.000 1.365 372 H HN 0.710 nan 8.280 nan 0.000 0.589 373 I N -5.214 115.165 120.570 -0.318 0.000 2.969 373 I HA 0.340 4.511 4.170 0.002 0.000 0.307 373 I C -0.503 175.647 176.117 0.057 0.000 1.149 373 I CA -1.301 59.888 61.300 -0.185 0.000 1.008 373 I CB 1.733 39.499 38.000 -0.390 0.000 1.232 373 I HN -0.198 nan 8.210 nan 0.000 0.435 374 F N 1.423 121.364 119.950 -0.016 0.000 2.706 374 F HA 0.110 4.639 4.527 0.003 0.000 0.308 374 F C 2.265 178.123 175.800 0.096 0.000 1.095 374 F CA 0.782 58.850 58.000 0.112 0.000 1.244 374 F CB 0.518 39.589 39.000 0.117 0.000 1.063 374 F HN 0.639 nan 8.300 nan 0.000 0.582 375 S N -0.671 115.089 115.700 0.100 0.000 2.465 375 S HA -0.227 4.244 4.470 0.002 0.000 0.241 375 S C 2.119 176.676 174.600 -0.071 0.000 1.000 375 S CA 1.230 59.451 58.200 0.035 0.000 0.964 375 S CB -1.133 62.075 63.200 0.013 0.000 0.763 375 S HN 0.442 nan 8.310 nan 0.000 0.512 376 S N 1.323 116.900 115.700 -0.206 0.000 2.419 376 S HA -0.010 4.461 4.470 0.002 0.000 0.233 376 S C 1.417 175.773 174.600 -0.408 0.000 1.016 376 S CA 0.752 58.759 58.200 -0.323 0.000 0.974 376 S CB -0.959 61.986 63.200 -0.425 0.000 0.786 376 S HN 0.564 nan 8.310 nan 0.000 0.492 377 F N 1.664 121.386 119.950 -0.381 0.000 2.259 377 F HA 0.074 4.602 4.527 0.002 0.000 0.298 377 F C 3.039 178.711 175.800 -0.213 0.000 1.088 377 F CA 0.931 58.603 58.000 -0.546 0.000 1.358 377 F CB -0.457 37.902 39.000 -1.069 0.000 1.040 377 F HN 0.301 nan 8.300 nan 0.000 0.505 378 S N 0.451 116.191 115.700 0.067 0.000 2.325 378 S HA -0.082 4.390 4.470 0.002 0.000 0.214 378 S C 2.113 176.752 174.600 0.065 0.000 1.031 378 S CA 0.799 59.059 58.200 0.100 0.000 0.972 378 S CB -0.572 62.692 63.200 0.107 0.000 0.908 378 S HN 0.250 nan 8.310 nan 0.000 0.453 379 L N 1.414 122.646 121.223 0.016 0.000 2.051 379 L HA -0.041 4.301 4.340 0.002 0.000 0.214 379 L C 1.758 178.600 176.870 -0.047 0.000 1.076 379 L CA 0.887 55.717 54.840 -0.017 0.000 0.758 379 L CB -1.170 40.864 42.059 -0.041 0.000 0.890 379 L HN 0.401 nan 8.230 nan 0.000 0.433 380 G N -0.419 108.343 108.800 -0.063 0.000 2.621 380 G HA2 0.173 4.135 3.960 0.002 0.000 0.271 380 G HA3 0.173 4.135 3.960 0.002 0.000 0.271 380 G C 0.348 175.139 174.900 -0.181 0.000 1.236 380 G CA 0.295 45.284 45.100 -0.185 0.000 0.958 380 G HN 0.448 nan 8.290 nan 0.000 0.512 381 N N -2.797 115.511 118.700 -0.654 0.000 1.997 381 N HA 0.083 4.825 4.740 0.002 0.000 0.225 381 N C -0.181 174.605 175.510 -1.205 0.000 1.383 381 N CA 0.312 52.987 53.050 -0.624 0.000 0.770 381 N CB -0.379 37.976 38.487 -0.220 0.000 1.178 381 N HN 0.983 nan 8.380 nan 0.000 0.515 382 C N -1.595 116.502 119.300 -2.006 0.000 3.292 382 C HA 0.757 5.218 4.460 0.002 0.000 0.338 382 C C -1.547 172.835 174.990 -1.013 0.000 1.323 382 C CA -1.472 56.810 59.018 -1.226 0.000 1.232 382 C CB 0.069 27.535 27.740 -0.456 0.000 1.517 382 C HN 0.068 nan 8.230 nan 0.000 0.470 383 F N 1.389 121.252 119.950 -0.146 0.000 2.422 383 F HA 0.681 5.209 4.527 0.002 0.000 0.333 383 F C 0.583 176.375 175.800 -0.013 0.000 1.095 383 F CA -0.858 57.172 58.000 0.049 0.000 1.038 383 F CB 1.476 40.653 39.000 0.294 0.000 1.156 383 F HN 0.443 nan 8.300 nan 0.000 0.483 384 I N 4.310 124.988 120.570 0.181 0.000 2.307 384 I HA 0.172 4.343 4.170 0.002 0.000 0.287 384 I C -0.742 175.366 176.117 -0.016 0.000 1.054 384 I CA -0.618 60.713 61.300 0.052 0.000 1.218 384 I CB 0.718 38.721 38.000 0.005 0.000 1.398 384 I HN 0.208 nan 8.210 nan 0.000 0.475 385 V N 7.708 127.573 119.914 -0.083 0.000 2.313 385 V HA 0.182 4.304 4.120 0.002 0.000 0.252 385 V C 0.461 176.396 176.094 -0.265 0.000 1.112 385 V CA -0.190 61.908 62.300 -0.337 0.000 0.984 385 V CB -0.085 31.528 31.823 -0.350 0.000 1.157 385 V HN 0.507 nan 8.190 nan 0.000 0.493 386 L N 3.944 125.019 121.223 -0.247 0.000 2.290 386 L HA 0.393 4.734 4.340 0.002 0.000 0.284 386 L C 0.619 177.392 176.870 -0.161 0.000 1.078 386 L CA -0.565 54.185 54.840 -0.150 0.000 0.815 386 L CB 1.010 43.011 42.059 -0.098 0.000 1.162 386 L HN 0.532 nan 8.230 nan 0.000 0.435 387 E N 1.935 122.068 120.200 -0.112 0.000 2.437 387 E HA -0.036 4.316 4.350 0.002 0.000 0.263 387 E C 0.928 177.481 176.600 -0.078 0.000 1.030 387 E CA 0.144 56.487 56.400 -0.096 0.000 0.934 387 E CB 0.596 30.259 29.700 -0.061 0.000 0.943 387 E HN 0.352 nan 8.360 nan 0.000 0.444 388 R N 1.917 122.375 120.500 -0.070 0.000 2.115 388 R HA -0.238 4.103 4.340 0.002 0.000 0.239 388 R C 0.809 177.089 176.300 -0.032 0.000 1.133 388 R CA 2.118 58.191 56.100 -0.046 0.000 0.935 388 R CB -0.038 30.240 30.300 -0.036 0.000 0.853 388 R HN 0.572 nan 8.270 nan 0.000 0.433 389 D N -0.076 120.307 120.400 -0.029 0.000 2.348 389 D HA -0.074 4.567 4.640 0.002 0.000 0.216 389 D C 0.538 176.826 176.300 -0.020 0.000 0.970 389 D CA 0.435 54.422 54.000 -0.021 0.000 0.889 389 D CB -0.169 40.620 40.800 -0.018 0.000 0.912 389 D HN 0.146 nan 8.370 nan 0.000 0.524 390 R N 0.090 120.575 120.500 -0.026 0.000 2.679 390 R HA 0.318 4.660 4.340 0.002 0.000 0.268 390 R C 0.827 177.114 176.300 -0.020 0.000 1.044 390 R CA 0.154 56.240 56.100 -0.023 0.000 1.105 390 R CB 0.593 30.875 30.300 -0.030 0.000 0.989 390 R HN 0.048 nan 8.270 nan 0.000 0.447 391 G N 1.476 110.266 108.800 -0.017 0.000 3.039 391 G HA2 0.139 4.101 3.960 0.002 0.000 0.159 391 G HA3 0.139 4.101 3.960 0.002 0.000 0.159 391 G C -0.737 174.152 174.900 -0.020 0.000 1.284 391 G CA -0.685 44.405 45.100 -0.016 0.000 0.996 391 G HN 0.612 nan 8.290 nan 0.000 0.592 392 N N -0.652 118.036 118.700 -0.020 0.000 2.416 392 N HA 0.224 4.965 4.740 0.002 0.000 0.246 392 N C -0.455 175.040 175.510 -0.026 0.000 1.260 392 N CA 0.095 53.131 53.050 -0.024 0.000 0.897 392 N CB 1.510 39.982 38.487 -0.025 0.000 1.110 392 N HN 0.095 nan 8.380 nan 0.000 0.439 393 V N 1.492 121.388 119.914 -0.030 0.000 2.495 393 V HA 0.258 4.379 4.120 0.002 0.000 0.298 393 V C 0.095 176.165 176.094 -0.040 0.000 1.031 393 V CA -0.741 61.540 62.300 -0.032 0.000 0.871 393 V CB 1.911 33.715 31.823 -0.031 0.000 0.988 393 V HN 0.488 nan 8.190 nan 0.000 0.432 394 E N 2.051 122.223 120.200 -0.046 0.000 2.212 394 E HA 0.441 4.792 4.350 0.002 0.000 0.270 394 E C -0.632 175.926 176.600 -0.071 0.000 0.956 394 E CA -0.798 55.570 56.400 -0.054 0.000 0.825 394 E CB 2.273 31.942 29.700 -0.053 0.000 1.167 394 E HN 0.393 nan 8.360 nan 0.000 0.400 395 V N 1.746 121.616 119.914 -0.072 0.000 2.583 395 V HA 0.153 4.275 4.120 0.002 0.000 0.302 395 V C 1.455 177.476 176.094 -0.121 0.000 1.033 395 V CA 1.829 64.076 62.300 -0.087 0.000 1.194 395 V CB -0.295 31.483 31.823 -0.075 0.000 0.879 395 V HN 1.014 nan 8.190 nan 0.000 0.482 396 G N 3.298 112.000 108.800 -0.162 0.000 2.179 396 G HA2 -0.188 3.773 3.960 0.002 0.000 0.220 396 G HA3 -0.188 3.773 3.960 0.002 0.000 0.220 396 G C 0.074 174.765 174.900 -0.348 0.000 0.990 396 G CA 0.092 45.041 45.100 -0.252 0.000 0.646 396 G HN 0.662 nan 8.290 nan 0.000 0.517 397 E N -0.500 119.564 120.200 -0.227 0.000 2.383 397 E HA 0.348 4.699 4.350 0.002 0.000 0.264 397 E C -0.050 176.463 176.600 -0.144 0.000 1.050 397 E CA -0.739 55.554 56.400 -0.179 0.000 0.896 397 E CB 0.449 30.107 29.700 -0.071 0.000 0.982 397 E HN 0.379 nan 8.360 nan 0.000 0.424 398 W N 2.324 123.609 121.300 -0.025 0.000 2.218 398 W HA 0.369 5.031 4.660 0.002 0.000 0.326 398 W C -0.269 176.231 176.519 -0.031 0.000 1.276 398 W CA -0.416 56.914 57.345 -0.026 0.000 1.210 398 W CB 0.896 30.343 29.460 -0.023 0.000 1.143 398 W HN 0.163 nan 8.180 nan 0.000 0.563 399 V N 2.769 122.855 119.914 0.286 0.000 3.120 399 V HA 0.236 4.357 4.120 0.002 0.000 0.303 399 V C -0.857 175.293 176.094 0.092 0.000 1.238 399 V CA -1.064 61.310 62.300 0.124 0.000 1.008 399 V CB 2.423 34.289 31.823 0.071 0.000 1.064 399 V HN 0.362 nan 8.190 nan 0.000 0.434 400 E N 2.384 122.604 120.200 0.032 0.000 2.191 400 E HA 0.605 4.957 4.350 0.002 0.000 0.278 400 E C -0.992 175.623 176.600 0.024 0.000 0.972 400 E CA -0.323 56.087 56.400 0.017 0.000 0.804 400 E CB 2.184 31.876 29.700 -0.014 0.000 1.110 400 E HN 0.602 nan 8.360 nan 0.000 0.394 401 V N -0.704 119.236 119.914 0.043 0.000 2.735 401 V HA 0.516 4.637 4.120 0.002 0.000 0.310 401 V C -0.213 175.940 176.094 0.097 0.000 1.061 401 V CA -0.916 61.420 62.300 0.059 0.000 0.913 401 V CB 2.228 34.066 31.823 0.024 0.000 1.005 401 V HN 0.670 nan 8.190 nan 0.000 0.428 402 E N 3.765 124.069 120.200 0.173 0.000 2.437 402 E HA 0.442 4.793 4.350 0.002 0.000 0.238 402 E C -2.807 173.938 176.600 0.241 0.000 0.969 402 E CA -2.178 54.374 56.400 0.253 0.000 0.759 402 E CB 2.020 31.968 29.700 0.413 0.000 1.283 402 E HN 0.599 nan 8.360 nan 0.000 0.416 403 P HA -0.105 nan 4.420 nan 0.000 0.261 403 P C -0.486 176.963 177.300 0.248 0.000 1.165 403 P CA 0.358 63.508 63.100 0.083 0.000 0.759 403 P CB 0.026 31.780 31.700 0.089 0.000 0.772 404 F N 2.949 122.930 119.950 0.053 0.000 2.629 404 F HA -0.027 4.501 4.527 0.002 0.000 0.369 404 F C 1.686 177.618 175.800 0.220 0.000 1.125 404 F CA -0.170 57.904 58.000 0.123 0.000 1.330 404 F CB -0.453 38.592 39.000 0.074 0.000 1.071 404 F HN 0.389 nan 8.300 nan 0.000 0.595 405 N N 1.738 120.746 118.700 0.514 0.000 2.460 405 N HA 0.346 5.088 4.740 0.002 0.000 0.296 405 N C 0.776 176.418 175.510 0.221 0.000 1.319 405 N CA 0.141 53.376 53.050 0.308 0.000 0.945 405 N CB -0.452 38.177 38.487 0.238 0.000 1.096 405 N HN 0.413 nan 8.380 nan 0.000 0.538 406 A N -0.598 122.297 122.820 0.125 0.000 1.968 406 A HA 0.056 4.377 4.320 0.002 0.000 0.217 406 A C 2.291 179.884 177.584 0.014 0.000 1.169 406 A CA 0.842 52.925 52.037 0.077 0.000 0.638 406 A CB -1.120 17.913 19.000 0.055 0.000 0.812 406 A HN 0.576 nan 8.150 nan 0.000 0.446 407 L N -2.117 119.063 121.223 -0.071 0.000 2.189 407 L HA -0.181 4.160 4.340 0.002 0.000 0.214 407 L C 1.624 178.255 176.870 -0.397 0.000 1.097 407 L CA 1.277 55.953 54.840 -0.272 0.000 0.764 407 L CB -0.545 41.266 42.059 -0.414 0.000 0.900 407 L HN 0.453 nan 8.230 nan 0.000 0.436 408 F N -0.614 119.351 119.950 0.025 0.000 2.653 408 F HA 0.411 4.939 4.527 0.002 0.000 0.304 408 F C 1.315 177.157 175.800 0.070 0.000 1.092 408 F CA 0.058 58.035 58.000 -0.039 0.000 1.279 408 F CB 0.652 39.460 39.000 -0.320 0.000 1.044 408 F HN 0.127 nan 8.300 nan 0.000 0.564 409 G N 0.000 108.919 108.800 0.199 0.000 5.446 409 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 409 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 409 G CA 0.000 45.196 45.100 0.160 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925