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 2nqq_1_D DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNS DATA SEQUENCE AMDGYAVRLA DIASGQPLPV AGKSFAGQPY HGEWPAGTCI RIMTGAPVPE DATA SEQUENCE GCEAVVMQEQ TEQMDNGVRF TAEVRSGQNI QRRGEDISAG 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 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.852 54.840 0.021 0.000 0.813 7 L CB 0.000 42.082 42.059 0.038 0.000 0.961 8 M N 1.793 121.381 119.600 -0.020 0.000 2.235 8 M HA 0.292 4.782 4.480 0.016 0.000 0.351 8 M C 0.335 176.579 176.300 -0.093 0.000 1.178 8 M CA 0.051 55.294 55.300 -0.095 0.000 1.143 8 M CB 1.380 33.867 32.600 -0.188 0.000 1.530 8 M HN 0.334 nan 8.290 nan 0.000 0.461 9 S N 4.393 120.025 115.700 -0.114 0.000 2.610 9 S HA 0.225 4.705 4.470 0.016 0.000 0.273 9 S C 0.900 175.425 174.600 -0.124 0.000 1.274 9 S CA -0.924 57.221 58.200 -0.092 0.000 1.023 9 S CB 1.107 64.259 63.200 -0.080 0.000 0.962 9 S HN 0.949 nan 8.310 nan 0.000 0.523 10 L N 1.180 122.354 121.223 -0.081 0.000 2.046 10 L HA -0.104 4.246 4.340 0.016 0.000 0.208 10 L C 2.395 179.191 176.870 -0.123 0.000 1.077 10 L CA 2.158 56.944 54.840 -0.090 0.000 0.747 10 L CB -0.716 41.341 42.059 -0.004 0.000 0.896 10 L HN 0.986 nan 8.230 nan 0.000 0.432 11 D N -1.005 119.337 120.400 -0.096 0.000 2.149 11 D HA -0.198 4.452 4.640 0.016 0.000 0.198 11 D C 1.696 177.913 176.300 -0.138 0.000 0.990 11 D CA 1.869 55.810 54.000 -0.099 0.000 0.839 11 D CB 0.366 41.124 40.800 -0.071 0.000 0.948 11 D HN 0.326 nan 8.370 nan 0.000 0.460 12 T N 0.490 114.945 114.554 -0.166 0.000 2.701 12 T HA -0.052 4.308 4.350 0.016 0.000 0.263 12 T C 2.045 176.558 174.700 -0.311 0.000 1.040 12 T CA 1.616 63.591 62.100 -0.209 0.000 1.147 12 T CB -0.410 68.328 68.868 -0.216 0.000 0.865 12 T HN 0.269 nan 8.240 nan 0.000 0.426 13 A N 1.518 124.088 122.820 -0.417 0.000 1.865 13 A HA -0.051 4.278 4.320 0.016 0.000 0.217 13 A C 2.332 179.703 177.584 -0.354 0.000 1.191 13 A CA 1.347 53.014 52.037 -0.617 0.000 0.623 13 A CB -1.037 17.656 19.000 -0.512 0.000 0.826 13 A HN 0.445 nan 8.150 nan 0.000 0.444 14 L N -0.146 120.923 121.223 -0.258 0.000 1.994 14 L HA -0.211 4.139 4.340 0.016 0.000 0.208 14 L C 2.103 178.858 176.870 -0.192 0.000 1.071 14 L CA 2.189 56.898 54.840 -0.218 0.000 0.745 14 L CB -0.715 41.234 42.059 -0.182 0.000 0.892 14 L HN 0.555 nan 8.230 nan 0.000 0.431 15 N N -0.758 117.844 118.700 -0.163 0.000 2.453 15 N HA -0.226 4.524 4.740 0.016 0.000 0.183 15 N C 1.526 176.970 175.510 -0.111 0.000 1.041 15 N CA 0.681 53.657 53.050 -0.124 0.000 0.900 15 N CB 0.123 38.551 38.487 -0.099 0.000 0.961 15 N HN 0.458 nan 8.380 nan 0.000 0.443 16 E N 1.285 121.407 120.200 -0.130 0.000 2.033 16 E HA -0.075 4.285 4.350 0.016 0.000 0.189 16 E C 2.005 178.569 176.600 -0.060 0.000 0.979 16 E CA 0.521 56.883 56.400 -0.065 0.000 0.802 16 E CB 0.141 29.808 29.700 -0.055 0.000 0.763 16 E HN 0.210 nan 8.360 nan 0.000 0.449 17 M N 0.557 120.052 119.600 -0.176 0.000 2.088 17 M HA -0.263 4.227 4.480 0.016 0.000 0.256 17 M C 2.288 178.416 176.300 -0.287 0.000 1.071 17 M CA 1.688 56.732 55.300 -0.427 0.000 1.097 17 M CB -0.317 31.906 32.600 -0.629 0.000 1.315 17 M HN 0.214 nan 8.290 nan 0.000 0.406 18 L N -0.751 120.341 121.223 -0.218 0.000 2.217 18 L HA -0.122 4.227 4.340 0.016 0.000 0.211 18 L C 2.696 179.499 176.870 -0.113 0.000 1.107 18 L CA 1.197 55.934 54.840 -0.172 0.000 0.783 18 L CB -0.937 41.039 42.059 -0.138 0.000 0.919 18 L HN 0.427 nan 8.230 nan 0.000 0.442 19 S N 0.234 115.887 115.700 -0.078 0.000 2.402 19 S HA -0.123 4.356 4.470 0.016 0.000 0.229 19 S C 1.903 176.508 174.600 0.009 0.000 1.021 19 S CA 0.475 58.659 58.200 -0.026 0.000 0.974 19 S CB -0.287 62.908 63.200 -0.009 0.000 0.800 19 S HN 0.423 nan 8.310 nan 0.000 0.484 20 R N 0.659 121.159 120.500 0.000 0.000 2.313 20 R HA 0.325 4.675 4.340 0.016 0.000 0.199 20 R C -0.346 176.002 176.300 0.081 0.000 0.958 20 R CA 0.074 56.226 56.100 0.087 0.000 1.047 20 R CB -0.305 30.095 30.300 0.166 0.000 0.955 20 R HN 0.324 nan 8.270 nan 0.000 0.481 21 V N 1.532 121.424 119.914 -0.036 0.000 2.495 21 V HA 0.195 4.325 4.120 0.016 0.000 0.298 21 V C -0.194 175.951 176.094 0.086 0.000 1.031 21 V CA -0.434 61.851 62.300 -0.026 0.000 0.871 21 V CB 2.259 33.904 31.823 -0.297 0.000 0.988 21 V HN 0.058 nan 8.190 nan 0.000 0.432 22 T N 7.461 122.131 114.554 0.192 0.000 2.753 22 T HA 0.387 4.746 4.350 0.016 0.000 0.297 22 T C -2.523 172.246 174.700 0.116 0.000 0.981 22 T CA -1.114 61.069 62.100 0.139 0.000 0.956 22 T CB 1.175 70.135 68.868 0.154 0.000 0.936 22 T HN 0.437 nan 8.240 nan 0.000 0.463 23 P HA 0.038 nan 4.420 nan 0.000 0.264 23 P C -0.147 177.188 177.300 0.058 0.000 1.179 23 P CA -0.568 62.562 63.100 0.050 0.000 0.763 23 P CB 0.364 32.080 31.700 0.026 0.000 0.806 24 L N 2.686 123.942 121.223 0.055 0.000 2.483 24 L HA 0.082 4.432 4.340 0.016 0.000 0.275 24 L C 1.714 178.604 176.870 0.034 0.000 1.220 24 L CA 1.187 56.056 54.840 0.048 0.000 0.833 24 L CB -0.489 41.596 42.059 0.043 0.000 1.102 24 L HN 0.585 nan 8.230 nan 0.000 0.490 25 T N -1.998 112.575 114.554 0.031 0.000 2.958 25 T HA 0.365 4.725 4.350 0.016 0.000 0.256 25 T C 0.653 175.365 174.700 0.020 0.000 0.983 25 T CA 0.268 62.382 62.100 0.023 0.000 0.924 25 T CB 0.073 68.955 68.868 0.023 0.000 1.136 25 T HN 0.577 nan 8.240 nan 0.000 0.506 26 A N 2.408 125.240 122.820 0.021 0.000 2.531 26 A HA 0.501 4.831 4.320 0.016 0.000 0.236 26 A C 0.329 177.922 177.584 0.015 0.000 1.062 26 A CA -0.193 51.854 52.037 0.017 0.000 0.760 26 A CB -0.066 18.945 19.000 0.018 0.000 0.995 26 A HN 0.769 nan 8.150 nan 0.000 0.501 27 Q N 0.728 120.536 119.800 0.013 0.000 2.605 27 Q HA 0.793 5.142 4.340 0.016 0.000 0.296 27 Q C -1.103 174.904 176.000 0.011 0.000 1.056 27 Q CA -0.956 54.854 55.803 0.011 0.000 0.778 27 Q CB 1.668 30.413 28.738 0.011 0.000 1.497 27 Q HN 0.811 nan 8.270 nan 0.000 0.443 28 E N -0.209 119.997 120.200 0.010 0.000 2.375 28 E HA 0.438 4.798 4.350 0.016 0.000 0.280 28 E C -1.446 175.160 176.600 0.010 0.000 0.972 28 E CA -0.918 55.489 56.400 0.010 0.000 0.782 28 E CB 2.069 31.775 29.700 0.011 0.000 1.229 28 E HN 0.472 nan 8.360 nan 0.000 0.439 29 T N 2.916 117.477 114.554 0.011 0.000 2.758 29 T HA 0.498 4.858 4.350 0.016 0.000 0.285 29 T C -0.441 174.266 174.700 0.012 0.000 0.981 29 T CA -0.434 61.673 62.100 0.011 0.000 0.965 29 T CB 0.225 69.100 68.868 0.012 0.000 0.927 29 T HN 0.294 nan 8.240 nan 0.000 0.448 30 L N 5.421 126.651 121.223 0.012 0.000 2.370 30 L HA 0.541 4.891 4.340 0.016 0.000 0.266 30 L C -2.254 174.625 176.870 0.015 0.000 1.002 30 L CA -2.831 52.017 54.840 0.014 0.000 0.818 30 L CB 2.574 44.641 42.059 0.014 0.000 1.325 30 L HN 0.343 nan 8.230 nan 0.000 0.418 31 P HA 0.081 nan 4.420 nan 0.000 0.268 31 P C 0.843 178.156 177.300 0.022 0.000 1.205 31 P CA -0.197 62.914 63.100 0.020 0.000 0.771 31 P CB 0.853 32.565 31.700 0.020 0.000 0.858 32 L N 2.790 124.027 121.223 0.023 0.000 2.129 32 L HA -0.162 4.187 4.340 0.016 0.000 0.212 32 L C 2.474 179.366 176.870 0.036 0.000 1.087 32 L CA 1.165 56.018 54.840 0.022 0.000 0.757 32 L CB -0.877 41.196 42.059 0.023 0.000 0.896 32 L HN 0.241 nan 8.230 nan 0.000 0.434 33 V N -0.187 119.751 119.914 0.040 0.000 2.913 33 V HA -0.208 3.922 4.120 0.016 0.000 0.260 33 V C 1.914 178.043 176.094 0.058 0.000 1.098 33 V CA 1.558 63.889 62.300 0.050 0.000 1.121 33 V CB -0.224 31.621 31.823 0.037 0.000 0.714 33 V HN 0.569 nan 8.190 nan 0.000 0.487 34 Q N -2.190 117.639 119.800 0.048 0.000 2.247 34 Q HA 0.127 4.477 4.340 0.016 0.000 0.204 34 Q C 1.406 177.440 176.000 0.057 0.000 0.872 34 Q CA 0.188 56.020 55.803 0.049 0.000 0.951 34 Q CB 0.436 29.194 28.738 0.033 0.000 1.099 34 Q HN 0.633 nan 8.270 nan 0.000 0.501 35 C N 0.360 119.694 119.300 0.057 0.000 2.974 35 C HA 0.240 4.710 4.460 0.016 0.000 0.282 35 C C 0.582 175.587 174.990 0.026 0.000 1.292 35 C CA -0.794 58.240 59.018 0.026 0.000 1.710 35 C CB -1.218 26.515 27.740 -0.013 0.000 2.036 35 C HN 0.413 nan 8.230 nan 0.000 0.629 36 F N 1.634 121.569 119.950 -0.026 0.000 2.590 36 F HA 0.399 4.935 4.527 0.016 0.000 0.389 36 F C 1.413 177.196 175.800 -0.029 0.000 1.049 36 F CA 2.062 60.044 58.000 -0.030 0.000 1.199 36 F CB 0.334 39.320 39.000 -0.022 0.000 1.058 36 F HN 0.479 nan 8.300 nan 0.000 0.556 37 G N 3.768 112.470 108.800 -0.163 0.000 2.195 37 G HA2 -0.236 3.733 3.960 0.016 0.000 0.246 37 G HA3 -0.236 3.733 3.960 0.016 0.000 0.246 37 G C 0.362 175.226 174.900 -0.061 0.000 0.984 37 G CA -0.431 44.644 45.100 -0.042 0.000 0.633 37 G HN 0.559 nan 8.290 nan 0.000 0.525 38 R N 0.190 120.647 120.500 -0.071 0.000 2.528 38 R HA 0.582 4.932 4.340 0.016 0.000 0.271 38 R C 0.474 176.727 176.300 -0.078 0.000 1.056 38 R CA -0.738 55.333 56.100 -0.049 0.000 1.117 38 R CB 0.541 30.825 30.300 -0.026 0.000 1.085 38 R HN 0.205 nan 8.270 nan 0.000 0.530 39 I N 2.755 123.294 120.570 -0.052 0.000 2.331 39 I HA 0.223 4.403 4.170 0.016 0.000 0.292 39 I C 0.843 176.935 176.117 -0.042 0.000 0.998 39 I CA -0.830 60.438 61.300 -0.054 0.000 1.267 39 I CB 0.598 38.577 38.000 -0.035 0.000 1.386 39 I HN 0.324 nan 8.210 nan 0.000 0.476 40 L N 5.054 126.248 121.223 -0.048 0.000 2.462 40 L HA 0.094 4.444 4.340 0.016 0.000 0.272 40 L C 1.333 178.200 176.870 -0.006 0.000 1.166 40 L CA -0.010 54.815 54.840 -0.026 0.000 0.880 40 L CB 1.340 43.389 42.059 -0.017 0.000 1.142 40 L HN 0.822 nan 8.230 nan 0.000 0.473 41 A N 2.936 125.757 122.820 0.002 0.000 2.132 41 A HA 0.081 4.410 4.320 0.016 0.000 0.213 41 A C 0.697 178.289 177.584 0.013 0.000 1.154 41 A CA 0.847 52.888 52.037 0.007 0.000 0.753 41 A CB 0.055 19.060 19.000 0.008 0.000 0.826 41 A HN 0.662 nan 8.150 nan 0.000 0.469 42 S N 0.226 115.937 115.700 0.019 0.000 2.566 42 S HA 0.406 4.886 4.470 0.016 0.000 0.273 42 S C -1.771 172.849 174.600 0.034 0.000 1.157 42 S CA -0.899 57.314 58.200 0.023 0.000 0.938 42 S CB 0.871 64.082 63.200 0.019 0.000 1.087 42 S HN 0.103 nan 8.310 nan 0.000 0.474 43 D N 2.173 122.594 120.400 0.035 0.000 3.046 43 D HA 0.014 4.663 4.640 0.016 0.000 0.213 43 D C 0.042 176.371 176.300 0.048 0.000 1.074 43 D CA 0.799 54.825 54.000 0.043 0.000 0.785 43 D CB 0.238 41.051 40.800 0.022 0.000 1.160 43 D HN 0.451 nan 8.370 nan 0.000 0.524 44 V N 3.101 123.061 119.914 0.076 0.000 2.439 44 V HA 0.347 4.477 4.120 0.016 0.000 0.282 44 V C 0.412 176.511 176.094 0.009 0.000 1.039 44 V CA -0.619 61.722 62.300 0.069 0.000 0.913 44 V CB 1.625 33.541 31.823 0.155 0.000 0.983 44 V HN 0.366 nan 8.190 nan 0.000 0.460 45 V N 2.035 121.947 119.914 -0.002 0.000 2.588 45 V HA 0.595 4.725 4.120 0.016 0.000 0.304 45 V C 0.007 176.085 176.094 -0.027 0.000 1.042 45 V CA -0.687 61.596 62.300 -0.028 0.000 0.877 45 V CB 1.695 33.507 31.823 -0.020 0.000 0.996 45 V HN 0.718 nan 8.190 nan 0.000 0.425 46 S N 5.434 121.106 115.700 -0.047 0.000 2.455 46 S HA 0.393 4.872 4.470 0.016 0.000 0.278 46 S C -0.706 173.876 174.600 -0.030 0.000 1.216 46 S CA -0.925 57.251 58.200 -0.040 0.000 1.055 46 S CB 1.001 64.165 63.200 -0.061 0.000 0.939 46 S HN 0.807 nan 8.310 nan 0.000 0.494 47 P HA -0.041 nan 4.420 nan 0.000 0.212 47 P C 0.493 177.781 177.300 -0.021 0.000 1.180 47 P CA 1.038 64.130 63.100 -0.012 0.000 0.906 47 P CB -0.148 31.551 31.700 -0.000 0.000 0.782 48 L N -1.556 119.652 121.223 -0.025 0.000 2.793 48 L HA 0.606 4.956 4.340 0.016 0.000 0.242 48 L C -0.686 176.139 176.870 -0.074 0.000 1.315 48 L CA -0.927 53.889 54.840 -0.040 0.000 1.263 48 L CB -1.099 40.947 42.059 -0.022 0.000 2.076 48 L HN -0.265 nan 8.230 nan 0.000 0.575 49 D N -1.272 119.054 120.400 -0.123 0.000 2.481 49 D HA 0.511 5.161 4.640 0.016 0.000 0.246 49 D C 0.530 176.700 176.300 -0.216 0.000 1.109 49 D CA -0.632 53.264 54.000 -0.174 0.000 0.845 49 D CB 1.822 42.487 40.800 -0.225 0.000 1.160 49 D HN 0.232 nan 8.370 nan 0.000 0.534 50 V N 3.214 123.041 119.914 -0.145 0.000 2.267 50 V HA -0.043 4.087 4.120 0.016 0.000 0.228 50 V C -0.872 175.146 176.094 -0.128 0.000 1.040 50 V CA 0.806 63.042 62.300 -0.108 0.000 1.010 50 V CB -1.149 30.640 31.823 -0.056 0.000 0.649 50 V HN 0.543 nan 8.190 nan 0.000 0.464 51 P HA -0.041 nan 4.420 nan 0.000 0.229 51 P C 1.393 178.603 177.300 -0.150 0.000 1.150 51 P CA 1.649 64.710 63.100 -0.064 0.000 0.765 51 P CB -0.456 31.224 31.700 -0.033 0.000 0.783 52 G N -0.197 108.428 108.800 -0.292 0.000 3.922 52 G HA2 -0.326 3.644 3.960 0.016 0.000 0.227 52 G HA3 -0.326 3.644 3.960 0.016 0.000 0.227 52 G C 0.107 174.561 174.900 -0.743 0.000 1.833 52 G CA 0.973 45.672 45.100 -0.668 0.000 1.954 52 G HN 0.380 nan 8.290 nan 0.000 0.832 53 F N 2.692 122.655 119.950 0.021 0.000 2.363 53 F HA 0.515 5.053 4.527 0.018 0.000 0.366 53 F C -0.221 175.594 175.800 0.025 0.000 1.083 53 F CA -1.170 56.846 58.000 0.026 0.000 1.176 53 F CB 0.623 39.642 39.000 0.030 0.000 1.432 53 F HN -0.018 nan 8.300 nan 0.000 0.482 54 D N 3.189 123.656 120.400 0.111 0.000 2.795 54 D HA -0.067 4.582 4.640 0.016 0.000 0.221 54 D C 0.015 176.370 176.300 0.092 0.000 1.108 54 D CA 1.159 55.206 54.000 0.077 0.000 0.832 54 D CB 0.380 41.217 40.800 0.061 0.000 1.183 54 D HN 0.629 nan 8.370 nan 0.000 0.503 55 N N -0.416 118.323 118.700 0.065 0.000 2.494 55 N HA 0.283 5.032 4.740 0.016 0.000 0.270 55 N C -1.228 174.302 175.510 0.033 0.000 1.285 55 N CA -0.887 52.198 53.050 0.058 0.000 0.812 55 N CB 1.614 40.145 38.487 0.074 0.000 1.557 55 N HN 0.282 nan 8.380 nan 0.000 0.487 56 S N -0.645 115.067 115.700 0.020 0.000 2.565 56 S HA 0.433 4.912 4.470 0.016 0.000 0.276 56 S C 1.231 175.837 174.600 0.010 0.000 1.326 56 S CA 0.150 58.353 58.200 0.006 0.000 1.045 56 S CB 0.522 63.714 63.200 -0.014 0.000 0.918 56 S HN 0.701 nan 8.310 nan 0.000 0.505 57 A N 4.979 127.803 122.820 0.007 0.000 1.968 57 A HA 0.242 4.572 4.320 0.016 0.000 0.217 57 A C 0.852 178.441 177.584 0.007 0.000 1.169 57 A CA 0.895 52.938 52.037 0.009 0.000 0.638 57 A CB -0.348 18.657 19.000 0.008 0.000 0.812 57 A HN 0.870 nan 8.150 nan 0.000 0.446 58 M N -1.927 117.674 119.600 0.002 0.000 2.843 58 M HA 0.395 4.884 4.480 0.016 0.000 0.273 58 M C -1.937 174.357 176.300 -0.011 0.000 1.286 58 M CA -1.050 54.250 55.300 0.001 0.000 0.807 58 M CB 0.854 33.456 32.600 0.005 0.000 1.684 58 M HN -0.169 nan 8.290 nan 0.000 0.458 59 D N 1.247 121.640 120.400 -0.012 0.000 2.371 59 D HA 0.529 5.179 4.640 0.016 0.000 0.256 59 D C 0.077 176.352 176.300 -0.042 0.000 1.193 59 D CA 0.561 54.541 54.000 -0.035 0.000 0.881 59 D CB 1.259 42.044 40.800 -0.024 0.000 1.143 59 D HN 0.811 nan 8.370 nan 0.000 0.473 60 G N 0.984 109.728 108.800 -0.093 0.000 2.696 60 G HA2 0.352 4.322 3.960 0.016 0.000 0.151 60 G HA3 0.352 4.322 3.960 0.016 0.000 0.151 60 G C -1.793 173.001 174.900 -0.176 0.000 1.197 60 G CA -0.543 44.530 45.100 -0.045 0.000 1.053 60 G HN 0.382 nan 8.290 nan 0.000 0.546 61 Y N 0.761 121.042 120.300 -0.032 0.000 2.301 61 Y HA 0.571 5.129 4.550 0.013 0.000 0.325 61 Y C 0.355 176.205 175.900 -0.084 0.000 1.103 61 Y CA -0.451 57.629 58.100 -0.035 0.000 1.182 61 Y CB 2.087 40.602 38.460 0.092 0.000 1.139 61 Y HN 0.758 nan 8.280 nan 0.000 0.443 62 A N 3.854 126.673 122.820 -0.003 0.000 2.505 62 A HA 0.432 4.762 4.320 0.016 0.000 0.271 62 A C 0.620 178.223 177.584 0.031 0.000 1.112 62 A CA 0.054 52.067 52.037 -0.039 0.000 0.781 62 A CB -0.628 18.286 19.000 -0.145 0.000 1.059 62 A HN 0.684 nan 8.150 nan 0.000 0.508 63 V N 1.625 121.566 119.914 0.045 0.000 5.209 63 V HA 0.799 4.928 4.120 0.016 0.000 0.273 63 V C 0.508 176.758 176.094 0.259 0.000 1.376 63 V CA -0.413 61.947 62.300 0.101 0.000 0.689 63 V CB -0.013 31.712 31.823 -0.163 0.000 1.297 63 V HN 1.020 nan 8.190 nan 0.000 0.391 64 R N -2.119 118.481 120.500 0.167 0.000 2.687 64 R HA 0.475 4.825 4.340 0.016 0.000 0.265 64 R C -0.141 176.193 176.300 0.058 0.000 1.048 64 R CA -0.537 55.653 56.100 0.151 0.000 0.884 64 R CB 1.597 31.988 30.300 0.151 0.000 1.258 64 R HN 0.690 nan 8.270 nan 0.000 0.469 65 L N 1.187 122.424 121.223 0.024 0.000 2.116 65 L HA 0.213 4.563 4.340 0.016 0.000 0.200 65 L C 1.940 178.804 176.870 -0.010 0.000 1.084 65 L CA 1.597 56.440 54.840 0.006 0.000 0.766 65 L CB -0.376 41.684 42.059 0.001 0.000 0.930 65 L HN 0.906 nan 8.230 nan 0.000 0.453 66 A N -1.277 121.520 122.820 -0.039 0.000 2.016 66 A HA -0.113 4.217 4.320 0.016 0.000 0.217 66 A C 1.005 178.561 177.584 -0.046 0.000 1.162 66 A CA 1.098 53.106 52.037 -0.047 0.000 0.662 66 A CB -0.142 18.817 19.000 -0.068 0.000 0.812 66 A HN 0.425 nan 8.150 nan 0.000 0.450 67 D N -0.511 119.856 120.400 -0.054 0.000 2.891 67 D HA 0.207 4.857 4.640 0.016 0.000 0.312 67 D C 0.336 176.644 176.300 0.014 0.000 1.354 67 D CA -0.144 53.833 54.000 -0.038 0.000 0.838 67 D CB 0.632 41.381 40.800 -0.085 0.000 1.117 67 D HN 0.325 nan 8.370 nan 0.000 0.473 68 I N 0.554 121.144 120.570 0.033 0.000 4.070 68 I HA 0.064 4.244 4.170 0.016 0.000 0.328 68 I C 1.995 178.140 176.117 0.046 0.000 1.298 68 I CA 0.348 61.689 61.300 0.067 0.000 1.173 68 I CB 0.347 38.404 38.000 0.093 0.000 1.051 68 I HN -0.115 nan 8.210 nan 0.000 0.409 69 A N 0.250 123.085 122.820 0.025 0.000 1.883 69 A HA -0.159 4.171 4.320 0.016 0.000 0.217 69 A C 1.655 179.247 177.584 0.014 0.000 1.186 69 A CA 1.353 53.400 52.037 0.017 0.000 0.624 69 A CB -0.762 18.242 19.000 0.006 0.000 0.822 69 A HN 0.422 nan 8.150 nan 0.000 0.444 70 S N 0.372 116.078 115.700 0.010 0.000 2.429 70 S HA 0.353 4.833 4.470 0.016 0.000 0.292 70 S C 1.123 175.731 174.600 0.013 0.000 1.183 70 S CA 0.040 58.245 58.200 0.008 0.000 1.088 70 S CB 0.352 63.553 63.200 0.002 0.000 1.018 70 S HN 0.593 nan 8.310 nan 0.000 0.511 71 G N 4.116 112.922 108.800 0.011 0.000 2.990 71 G HA2 0.005 3.975 3.960 0.016 0.000 0.206 71 G HA3 0.005 3.975 3.960 0.016 0.000 0.206 71 G C 0.513 175.409 174.900 -0.007 0.000 1.169 71 G CA -0.148 44.957 45.100 0.008 0.000 0.819 71 G HN 0.736 nan 8.290 nan 0.000 0.517 72 Q N 0.454 120.252 119.800 -0.004 0.000 2.428 72 Q HA 0.092 4.442 4.340 0.016 0.000 0.276 72 Q C -2.042 173.948 176.000 -0.017 0.000 1.059 72 Q CA -1.252 54.546 55.803 -0.009 0.000 0.923 72 Q CB 0.239 28.976 28.738 -0.003 0.000 1.283 72 Q HN 0.095 nan 8.270 nan 0.000 0.447 73 P HA -0.076 nan 4.420 nan 0.000 0.264 73 P C -1.116 176.171 177.300 -0.022 0.000 1.183 73 P CA 0.711 63.788 63.100 -0.038 0.000 0.763 73 P CB 0.242 31.923 31.700 -0.032 0.000 0.807 74 L N 4.694 125.891 121.223 -0.043 0.000 2.435 74 L HA 0.372 4.721 4.340 0.016 0.000 0.253 74 L C -2.143 174.712 176.870 -0.025 0.000 1.087 74 L CA -1.995 52.840 54.840 -0.008 0.000 0.950 74 L CB 0.774 42.839 42.059 0.010 0.000 1.304 74 L HN 0.162 nan 8.230 nan 0.000 0.453 75 P HA 0.067 nan 4.420 nan 0.000 0.273 75 P C 0.299 177.607 177.300 0.014 0.000 1.319 75 P CA -0.082 63.015 63.100 -0.004 0.000 0.885 75 P CB 0.974 32.676 31.700 0.004 0.000 1.015 76 V N 3.614 123.532 119.914 0.006 0.000 2.703 76 V HA -0.128 4.002 4.120 0.016 0.000 0.300 76 V C 1.837 177.919 176.094 -0.019 0.000 1.063 76 V CA 1.422 63.723 62.300 0.003 0.000 1.240 76 V CB -0.677 31.174 31.823 0.046 0.000 0.845 76 V HN 0.691 nan 8.190 nan 0.000 0.476 77 A N 4.060 126.853 122.820 -0.044 0.000 2.252 77 A HA 0.609 4.939 4.320 0.016 0.000 0.213 77 A C 1.016 178.541 177.584 -0.098 0.000 1.188 77 A CA 0.690 52.713 52.037 -0.023 0.000 0.863 77 A CB 0.311 19.346 19.000 0.059 0.000 0.893 77 A HN 1.045 nan 8.150 nan 0.000 0.495 78 G N -0.710 107.910 108.800 -0.300 0.000 2.659 78 G HA2 0.547 4.517 3.960 0.016 0.000 0.296 78 G HA3 0.547 4.517 3.960 0.016 0.000 0.296 78 G C -1.465 173.085 174.900 -0.583 0.000 1.369 78 G CA -0.559 44.214 45.100 -0.546 0.000 0.937 78 G HN 0.037 nan 8.290 nan 0.000 0.485 79 K N 0.357 120.442 120.400 -0.525 0.000 2.502 79 K HA 0.558 4.888 4.320 0.016 0.000 0.254 79 K C -0.548 175.688 176.600 -0.606 0.000 0.947 79 K CA -0.426 55.488 56.287 -0.621 0.000 0.834 79 K CB 1.891 33.972 32.500 -0.699 0.000 1.112 79 K HN 0.420 nan 8.250 nan 0.000 0.427 80 S N 4.351 119.715 115.700 -0.559 0.000 2.420 80 S HA 0.506 4.985 4.470 0.016 0.000 0.313 80 S C -0.854 173.542 174.600 -0.341 0.000 1.079 80 S CA -0.595 57.398 58.200 -0.345 0.000 1.104 80 S CB -0.001 63.076 63.200 -0.204 0.000 0.969 80 S HN 0.336 nan 8.310 nan 0.000 0.471 81 F N 2.347 122.251 119.950 -0.075 0.000 2.457 81 F HA 0.609 5.149 4.527 0.021 0.000 0.330 81 F C 1.463 177.231 175.800 -0.054 0.000 1.069 81 F CA -0.946 57.014 58.000 -0.066 0.000 1.009 81 F CB 0.517 39.483 39.000 -0.057 0.000 1.276 81 F HN 0.626 nan 8.300 nan 0.000 0.492 82 A N 1.221 124.155 122.820 0.190 0.000 1.883 82 A HA 0.001 4.331 4.320 0.016 0.000 0.217 82 A C 2.143 179.761 177.584 0.056 0.000 1.186 82 A CA 2.065 54.152 52.037 0.083 0.000 0.624 82 A CB -1.443 17.587 19.000 0.050 0.000 0.822 82 A HN 0.871 nan 8.150 nan 0.000 0.444 83 G N -0.144 108.692 108.800 0.060 0.000 2.733 83 G HA2 0.048 4.017 3.960 0.016 0.000 0.213 83 G HA3 0.048 4.017 3.960 0.016 0.000 0.213 83 G C 0.838 175.758 174.900 0.034 0.000 1.351 83 G CA 0.650 45.769 45.100 0.032 0.000 0.853 83 G HN 0.674 nan 8.290 nan 0.000 0.590 84 Q N 2.362 122.201 119.800 0.064 0.000 2.297 84 Q HA 0.252 4.601 4.340 0.016 0.000 0.267 84 Q C -2.513 173.483 176.000 -0.007 0.000 1.006 84 Q CA -1.556 54.267 55.803 0.034 0.000 0.896 84 Q CB 1.792 30.563 28.738 0.055 0.000 1.186 84 Q HN 0.224 nan 8.270 nan 0.000 0.392 85 P HA 0.163 nan 4.420 nan 0.000 0.317 85 P C -1.397 175.726 177.300 -0.295 0.000 1.307 85 P CA -0.540 62.473 63.100 -0.145 0.000 0.749 85 P CB 0.498 32.133 31.700 -0.108 0.000 1.377 86 Y N 0.800 120.886 120.300 -0.356 0.000 2.356 86 Y HA 0.323 4.897 4.550 0.040 0.000 0.334 86 Y C 0.224 175.980 175.900 -0.240 0.000 0.958 86 Y CA -0.293 57.588 58.100 -0.365 0.000 1.196 86 Y CB 0.121 38.409 38.460 -0.287 0.000 1.137 86 Y HN 0.391 nan 8.280 nan 0.000 0.485 87 H N 3.653 122.345 119.070 -0.629 0.000 2.779 87 H HA 0.498 5.055 4.556 0.002 0.000 0.230 87 H C -0.128 174.890 175.328 -0.516 0.000 1.365 87 H CA -0.600 55.162 56.048 -0.478 0.000 1.086 87 H CB 0.126 29.765 29.762 -0.204 0.000 2.038 87 H HN 0.778 nan 8.280 nan 0.000 0.558 88 G N 0.491 108.802 108.800 -0.816 0.000 2.597 88 G HA2 0.260 4.230 3.960 0.016 0.000 0.317 88 G HA3 0.260 4.230 3.960 0.016 0.000 0.317 88 G C -0.713 174.085 174.900 -0.170 0.000 1.230 88 G CA -0.815 44.068 45.100 -0.362 0.000 0.996 88 G HN 0.291 nan 8.290 nan 0.000 0.490 89 E N -0.316 119.917 120.200 0.055 0.000 2.299 89 E HA 0.152 4.511 4.350 0.016 0.000 0.272 89 E C -1.045 175.768 176.600 0.354 0.000 1.043 89 E CA -0.499 56.001 56.400 0.166 0.000 0.895 89 E CB 0.405 30.173 29.700 0.113 0.000 1.011 89 E HN 0.377 nan 8.360 nan 0.000 0.432 90 W N 9.632 131.040 121.300 0.181 0.000 2.283 90 W HA 0.409 5.063 4.660 -0.009 0.000 0.317 90 W C -2.377 174.205 176.519 0.105 0.000 1.042 90 W CA -3.155 54.310 57.345 0.200 0.000 1.348 90 W CB 0.117 29.730 29.460 0.255 0.000 1.216 90 W HN 0.501 nan 8.180 nan 0.000 0.404 91 P HA 0.409 nan 4.420 nan 0.000 0.275 91 P C -0.718 176.566 177.300 -0.027 0.000 1.266 91 P CA -0.368 62.793 63.100 0.100 0.000 0.793 91 P CB 0.769 32.543 31.700 0.124 0.000 1.074 92 A N -0.463 122.320 122.820 -0.060 0.000 2.371 92 A HA 0.506 4.836 4.320 0.016 0.000 0.257 92 A C 1.133 178.714 177.584 -0.005 0.000 1.089 92 A CA 0.165 52.145 52.037 -0.095 0.000 0.794 92 A CB -0.956 17.995 19.000 -0.081 0.000 1.029 92 A HN 0.957 nan 8.150 nan 0.000 0.488 93 G N 1.065 109.870 108.800 0.010 0.000 2.295 93 G HA2 -0.103 3.867 3.960 0.016 0.000 0.287 93 G HA3 -0.103 3.867 3.960 0.016 0.000 0.287 93 G C 0.195 175.162 174.900 0.112 0.000 1.055 93 G CA 0.661 45.795 45.100 0.058 0.000 0.922 93 G HN 1.176 nan 8.290 nan 0.000 0.503 94 T N -0.593 114.092 114.554 0.219 0.000 2.906 94 T HA 0.636 4.996 4.350 0.016 0.000 0.295 94 T C 0.311 175.267 174.700 0.427 0.000 1.061 94 T CA 0.150 62.423 62.100 0.290 0.000 1.000 94 T CB 2.044 71.119 68.868 0.345 0.000 1.103 94 T HN 1.246 nan 8.240 nan 0.000 0.486 95 C N 3.013 122.455 119.300 0.236 0.000 2.595 95 C HA 0.901 5.371 4.460 0.016 0.000 0.338 95 C C -1.105 173.857 174.990 -0.046 0.000 1.219 95 C CA -0.829 58.301 59.018 0.188 0.000 1.811 95 C CB 0.235 28.135 27.740 0.266 0.000 2.313 95 C HN 0.717 nan 8.230 nan 0.000 0.499 96 I N 2.280 122.737 120.570 -0.190 0.000 2.533 96 I HA 0.443 4.623 4.170 0.016 0.000 0.290 96 I C 0.127 176.073 176.117 -0.285 0.000 1.056 96 I CA -0.267 60.767 61.300 -0.444 0.000 1.057 96 I CB 1.572 38.991 38.000 -0.967 0.000 1.240 96 I HN 0.930 nan 8.210 nan 0.000 0.423 97 R N 4.952 125.237 120.500 -0.359 0.000 2.537 97 R HA 0.456 4.806 4.340 0.016 0.000 0.280 97 R C -0.972 175.065 176.300 -0.438 0.000 1.058 97 R CA 0.334 56.121 56.100 -0.521 0.000 1.057 97 R CB 0.650 30.647 30.300 -0.505 0.000 0.973 97 R HN 0.662 nan 8.270 nan 0.000 0.438 98 I N 3.855 124.206 120.570 -0.365 0.000 2.730 98 I HA 0.340 4.520 4.170 0.016 0.000 0.298 98 I C -1.143 174.889 176.117 -0.142 0.000 1.089 98 I CA -1.188 59.974 61.300 -0.229 0.000 1.041 98 I CB 1.939 39.842 38.000 -0.161 0.000 1.235 98 I HN 0.641 nan 8.210 nan 0.000 0.423 99 M N 3.545 123.114 119.600 -0.052 0.000 2.654 99 M HA 0.393 4.883 4.480 0.016 0.000 0.310 99 M C -0.141 176.164 176.300 0.009 0.000 1.211 99 M CA -0.388 54.925 55.300 0.021 0.000 0.947 99 M CB 1.583 34.263 32.600 0.135 0.000 1.647 99 M HN 0.438 nan 8.290 nan 0.000 0.481 100 T N 2.006 116.569 114.554 0.015 0.000 2.765 100 T HA 0.383 4.742 4.350 0.016 0.000 0.284 100 T C 1.076 175.792 174.700 0.027 0.000 0.946 100 T CA 1.214 63.323 62.100 0.015 0.000 1.185 100 T CB -0.608 68.268 68.868 0.013 0.000 0.887 100 T HN 0.949 nan 8.240 nan 0.000 0.532 101 G N 2.544 111.362 108.800 0.030 0.000 2.225 101 G HA2 -0.134 3.836 3.960 0.016 0.000 0.254 101 G HA3 -0.134 3.836 3.960 0.016 0.000 0.254 101 G C 0.373 175.305 174.900 0.053 0.000 0.988 101 G CA -0.106 45.021 45.100 0.045 0.000 0.625 101 G HN 1.169 nan 8.290 nan 0.000 0.527 102 A N 1.381 124.225 122.820 0.040 0.000 2.425 102 A HA 0.617 4.947 4.320 0.016 0.000 0.242 102 A C -1.585 176.018 177.584 0.032 0.000 1.077 102 A CA -0.354 51.704 52.037 0.034 0.000 0.781 102 A CB 0.207 19.220 19.000 0.022 0.000 1.020 102 A HN 0.256 nan 8.150 nan 0.000 0.494 103 P HA 0.177 nan 4.420 nan 0.000 0.276 103 P C -0.247 177.075 177.300 0.037 0.000 1.253 103 P CA -0.066 63.072 63.100 0.063 0.000 0.766 103 P CB 0.531 32.273 31.700 0.071 0.000 0.845 104 V N 7.180 127.121 119.914 0.046 0.000 2.583 104 V HA -0.056 4.074 4.120 0.016 0.000 0.302 104 V C -1.275 174.867 176.094 0.080 0.000 1.033 104 V CA -0.038 62.287 62.300 0.042 0.000 1.194 104 V CB -0.668 31.190 31.823 0.058 0.000 0.879 104 V HN 0.637 nan 8.190 nan 0.000 0.482 105 P HA 0.305 nan 4.420 nan 0.000 0.279 105 P C -0.711 176.772 177.300 0.304 0.000 1.276 105 P CA -0.944 62.259 63.100 0.172 0.000 0.801 105 P CB 0.527 32.313 31.700 0.143 0.000 1.127 106 E N -0.055 120.353 120.200 0.347 0.000 2.463 106 E HA 0.347 4.707 4.350 0.016 0.000 0.248 106 E C 1.165 177.961 176.600 0.326 0.000 1.106 106 E CA 0.951 57.522 56.400 0.285 0.000 0.946 106 E CB -1.149 28.678 29.700 0.212 0.000 0.971 106 E HN 0.779 nan 8.360 nan 0.000 0.478 107 G N 2.289 111.222 108.800 0.222 0.000 2.259 107 G HA2 -0.331 3.639 3.960 0.016 0.000 0.217 107 G HA3 -0.331 3.639 3.960 0.016 0.000 0.217 107 G C 0.678 175.688 174.900 0.183 0.000 1.001 107 G CA -0.379 44.792 45.100 0.119 0.000 0.627 107 G HN 0.830 nan 8.290 nan 0.000 0.501 108 C N 0.790 120.325 119.300 0.392 0.000 2.746 108 C HA 0.588 5.058 4.460 0.016 0.000 0.403 108 C C 1.365 176.452 174.990 0.162 0.000 1.270 108 C CA 1.657 60.881 59.018 0.344 0.000 1.978 108 C CB 0.973 28.873 27.740 0.267 0.000 2.724 108 C HN 0.621 nan 8.230 nan 0.000 0.678 109 E N 0.822 121.090 120.200 0.114 0.000 2.767 109 E HA 0.372 4.731 4.350 0.016 0.000 0.192 109 E C 0.053 176.670 176.600 0.028 0.000 0.938 109 E CA 0.621 57.057 56.400 0.060 0.000 1.312 109 E CB 0.642 30.369 29.700 0.045 0.000 1.072 109 E HN 0.896 nan 8.360 nan 0.000 0.511 110 A N 0.258 123.088 122.820 0.016 0.000 2.898 110 A HA 0.216 4.546 4.320 0.016 0.000 0.192 110 A C -0.309 177.243 177.584 -0.053 0.000 1.090 110 A CA -0.461 51.562 52.037 -0.023 0.000 1.273 110 A CB -0.096 18.877 19.000 -0.044 0.000 1.224 110 A HN -0.015 nan 8.150 nan 0.000 0.561 111 V N 1.130 121.026 119.914 -0.029 0.000 2.899 111 V HA -0.136 3.994 4.120 0.016 0.000 0.293 111 V C 0.689 176.748 176.094 -0.057 0.000 1.114 111 V CA 1.209 63.486 62.300 -0.039 0.000 1.270 111 V CB -0.111 31.699 31.823 -0.021 0.000 0.814 111 V HN 0.392 nan 8.190 nan 0.000 0.457 112 V N 7.506 127.369 119.914 -0.085 0.000 2.465 112 V HA 0.253 4.383 4.120 0.016 0.000 0.279 112 V C 0.533 176.631 176.094 0.007 0.000 1.045 112 V CA -0.616 61.629 62.300 -0.091 0.000 0.938 112 V CB 1.554 33.228 31.823 -0.249 0.000 0.986 112 V HN 0.904 nan 8.190 nan 0.000 0.467 113 M N 3.076 122.683 119.600 0.012 0.000 2.255 113 M HA -0.076 4.414 4.480 0.016 0.000 0.356 113 M C 1.379 177.733 176.300 0.089 0.000 1.338 113 M CA 0.610 55.934 55.300 0.039 0.000 0.962 113 M CB 0.225 32.843 32.600 0.030 0.000 1.877 113 M HN 0.856 nan 8.290 nan 0.000 0.463 114 Q N 2.281 122.137 119.800 0.093 0.000 2.364 114 Q HA -0.183 4.166 4.340 0.016 0.000 0.209 114 Q C 0.680 176.752 176.000 0.120 0.000 0.977 114 Q CA 1.315 57.200 55.803 0.137 0.000 0.885 114 Q CB 0.280 29.067 28.738 0.081 0.000 0.941 114 Q HN 0.683 nan 8.270 nan 0.000 0.464 115 E N 0.664 120.913 120.200 0.082 0.000 2.401 115 E HA -0.132 4.227 4.350 0.016 0.000 0.199 115 E C 0.296 176.940 176.600 0.073 0.000 1.023 115 E CA 0.747 57.187 56.400 0.067 0.000 0.859 115 E CB 0.074 29.802 29.700 0.047 0.000 0.780 115 E HN 0.512 nan 8.360 nan 0.000 0.523 116 Q N 0.104 119.963 119.800 0.097 0.000 2.647 116 Q HA 0.232 4.581 4.340 0.016 0.000 0.400 116 Q C 0.356 176.442 176.000 0.142 0.000 0.959 116 Q CA -0.128 55.737 55.803 0.104 0.000 1.079 116 Q CB 0.215 29.014 28.738 0.102 0.000 1.351 116 Q HN 0.061 nan 8.270 nan 0.000 0.411 117 T N -2.134 112.490 114.554 0.116 0.000 3.538 117 T HA 0.186 4.545 4.350 0.016 0.000 0.204 117 T C 0.312 175.011 174.700 -0.001 0.000 0.870 117 T CA 0.388 62.538 62.100 0.083 0.000 1.727 117 T CB 0.309 69.268 68.868 0.151 0.000 1.685 117 T HN 0.480 nan 8.240 nan 0.000 0.454 118 E N -0.128 120.076 120.200 0.006 0.000 8.957 118 E HA -0.209 4.151 4.350 0.016 0.000 0.219 118 E C -0.635 175.928 176.600 -0.063 0.000 1.448 118 E CA 0.287 56.675 56.400 -0.020 0.000 2.519 118 E CB -0.513 29.174 29.700 -0.022 0.000 1.189 118 E HN 0.737 nan 8.360 nan 0.000 0.444 119 Q N -2.093 117.671 119.800 -0.060 0.000 0.903 119 Q HA -0.265 4.084 4.340 0.016 0.000 0.328 119 Q C 0.514 176.473 176.000 -0.069 0.000 1.052 119 Q CA 1.970 57.726 55.803 -0.078 0.000 0.518 119 Q CB -0.662 28.001 28.738 -0.124 0.000 5.039 119 Q HN 0.700 nan 8.270 nan 0.000 0.421 120 M N -1.908 117.642 119.600 -0.084 0.000 2.987 120 M HA -0.131 4.359 4.480 0.016 0.000 0.396 120 M C -1.428 174.843 176.300 -0.048 0.000 1.426 120 M CA 0.150 55.412 55.300 -0.063 0.000 0.840 120 M CB -0.665 31.920 32.600 -0.026 0.000 2.791 120 M HN 0.774 nan 8.290 nan 0.000 0.574 121 D N 2.385 122.769 120.400 -0.028 0.000 2.827 121 D HA -0.187 4.462 4.640 0.016 0.000 0.217 121 D C 0.314 176.598 176.300 -0.027 0.000 1.233 121 D CA 1.861 55.849 54.000 -0.021 0.000 0.618 121 D CB -1.060 39.732 40.800 -0.013 0.000 0.984 121 D HN 0.731 nan 8.370 nan 0.000 0.399 122 N N -1.479 117.199 118.700 -0.036 0.000 2.464 122 N HA -0.112 4.637 4.740 0.016 0.000 0.310 122 N C 0.222 175.695 175.510 -0.062 0.000 1.543 122 N CA 0.526 53.550 53.050 -0.043 0.000 3.028 122 N CB -0.372 38.088 38.487 -0.045 0.000 1.702 122 N HN 0.515 nan 8.380 nan 0.000 1.141 123 G N 0.591 109.338 108.800 -0.088 0.000 2.343 123 G HA2 0.253 4.223 3.960 0.016 0.000 0.298 123 G HA3 0.253 4.223 3.960 0.016 0.000 0.298 123 G C -1.439 173.336 174.900 -0.208 0.000 1.644 123 G CA -0.144 44.875 45.100 -0.135 0.000 0.958 123 G HN 0.399 nan 8.290 nan 0.000 0.702 124 V N 2.887 122.614 119.914 -0.312 0.000 2.258 124 V HA 0.407 4.537 4.120 0.016 0.000 0.258 124 V C 0.554 176.224 176.094 -0.707 0.000 1.121 124 V CA -0.774 61.261 62.300 -0.442 0.000 0.942 124 V CB 0.290 31.751 31.823 -0.603 0.000 1.170 124 V HN 0.593 nan 8.190 nan 0.000 0.487 125 R N 3.187 123.334 120.500 -0.587 0.000 2.531 125 R HA 0.567 4.916 4.340 0.016 0.000 0.273 125 R C -0.622 175.293 176.300 -0.640 0.000 1.070 125 R CA -0.633 55.003 56.100 -0.774 0.000 1.112 125 R CB 0.758 30.822 30.300 -0.393 0.000 1.049 125 R HN 0.494 nan 8.270 nan 0.000 0.508 126 F N -1.171 118.736 119.950 -0.072 0.000 2.495 126 F HA 0.437 4.972 4.527 0.013 0.000 0.327 126 F C 1.334 177.119 175.800 -0.025 0.000 1.103 126 F CA -0.964 57.008 58.000 -0.047 0.000 0.949 126 F CB 1.111 40.088 39.000 -0.038 0.000 1.142 126 F HN 0.496 nan 8.300 nan 0.000 0.457 127 T N -0.204 114.443 114.554 0.156 0.000 3.523 127 T HA 0.331 4.691 4.350 0.016 0.000 0.216 127 T C 2.042 176.800 174.700 0.098 0.000 0.922 127 T CA 0.686 62.846 62.100 0.099 0.000 1.558 127 T CB -0.876 68.023 68.868 0.052 0.000 1.424 127 T HN 0.682 nan 8.240 nan 0.000 0.452 128 A N 2.287 125.151 122.820 0.073 0.000 2.261 128 A HA -0.219 4.110 4.320 0.016 0.000 0.271 128 A C 0.924 178.533 177.584 0.041 0.000 2.785 128 A CA 2.347 54.414 52.037 0.051 0.000 1.014 128 A CB -1.090 17.938 19.000 0.046 0.000 0.645 128 A HN 0.730 nan 8.150 nan 0.000 0.482 129 E N -3.748 116.471 120.200 0.032 0.000 2.439 129 E HA 0.510 4.869 4.350 0.016 0.000 0.279 129 E C -1.384 175.197 176.600 -0.031 0.000 1.077 129 E CA 0.304 56.710 56.400 0.009 0.000 0.849 129 E CB 1.813 31.515 29.700 0.004 0.000 1.408 129 E HN 1.097 nan 8.360 nan 0.000 0.457 130 V N -0.341 119.550 119.914 -0.038 0.000 2.811 130 V HA 0.507 4.636 4.120 0.016 0.000 0.266 130 V C -0.460 175.610 176.094 -0.041 0.000 0.872 130 V CA -0.988 61.267 62.300 -0.075 0.000 0.992 130 V CB 0.627 32.381 31.823 -0.115 0.000 1.016 130 V HN 0.338 nan 8.190 nan 0.000 0.496 131 R N 1.170 121.653 120.500 -0.029 0.000 2.491 131 R HA 0.518 4.867 4.340 0.016 0.000 0.283 131 R C 0.766 177.055 176.300 -0.018 0.000 1.072 131 R CA 0.242 56.332 56.100 -0.017 0.000 1.048 131 R CB 0.857 31.151 30.300 -0.011 0.000 0.983 131 R HN 0.727 nan 8.270 nan 0.000 0.450 132 S N 1.005 116.699 115.700 -0.010 0.000 2.560 132 S HA 0.330 4.810 4.470 0.016 0.000 0.284 132 S C 1.207 175.806 174.600 -0.002 0.000 1.327 132 S CA 1.040 59.237 58.200 -0.005 0.000 1.055 132 S CB 0.373 63.573 63.200 0.000 0.000 0.868 132 S HN 0.799 nan 8.310 nan 0.000 0.506 133 G N 2.658 111.459 108.800 0.002 0.000 2.189 133 G HA2 -0.303 3.666 3.960 0.016 0.000 0.267 133 G HA3 -0.303 3.666 3.960 0.016 0.000 0.267 133 G C 0.064 174.964 174.900 0.000 0.000 0.975 133 G CA 0.721 45.824 45.100 0.005 0.000 0.644 133 G HN 0.988 nan 8.290 nan 0.000 0.537 134 Q N -0.196 119.600 119.800 -0.008 0.000 2.361 134 Q HA 0.447 4.796 4.340 0.016 0.000 0.276 134 Q C 0.825 176.820 176.000 -0.010 0.000 1.022 134 Q CA 0.481 56.277 55.803 -0.011 0.000 0.898 134 Q CB -0.045 28.682 28.738 -0.019 0.000 1.246 134 Q HN 0.489 nan 8.270 nan 0.000 0.410 135 N N -0.032 118.665 118.700 -0.005 0.000 2.650 135 N HA -0.249 4.500 4.740 0.016 0.000 0.249 135 N C -1.014 174.497 175.510 0.001 0.000 1.155 135 N CA 1.062 54.111 53.050 -0.002 0.000 0.747 135 N CB -1.548 36.935 38.487 -0.006 0.000 1.132 135 N HN 0.689 nan 8.380 nan 0.000 0.564 136 I N -2.256 118.318 120.570 0.005 0.000 2.354 136 I HA 0.298 4.478 4.170 0.016 0.000 0.292 136 I C -0.095 176.031 176.117 0.014 0.000 0.989 136 I CA -0.749 60.558 61.300 0.013 0.000 1.188 136 I CB 1.516 39.528 38.000 0.020 0.000 1.342 136 I HN -0.051 nan 8.210 nan 0.000 0.457 137 Q N 6.342 126.153 119.800 0.018 0.000 2.322 137 Q HA 0.451 4.801 4.340 0.016 0.000 0.256 137 Q C -0.771 175.238 176.000 0.015 0.000 0.960 137 Q CA -0.649 55.163 55.803 0.015 0.000 0.934 137 Q CB 1.098 29.846 28.738 0.018 0.000 1.200 137 Q HN 0.578 nan 8.270 nan 0.000 0.435 138 R N 2.404 122.908 120.500 0.007 0.000 2.459 138 R HA 0.298 4.647 4.340 0.016 0.000 0.281 138 R C 0.402 176.694 176.300 -0.013 0.000 1.050 138 R CA -0.566 55.535 56.100 0.002 0.000 1.055 138 R CB 0.808 31.108 30.300 0.000 0.000 1.045 138 R HN 0.683 nan 8.270 nan 0.000 0.495 139 R N -0.370 120.114 120.500 -0.026 0.000 2.641 139 R HA 0.315 4.665 4.340 0.016 0.000 0.269 139 R C 0.672 176.941 176.300 -0.051 0.000 1.074 139 R CA 0.360 56.426 56.100 -0.057 0.000 1.133 139 R CB 0.177 30.421 30.300 -0.093 0.000 1.029 139 R HN 0.791 nan 8.270 nan 0.000 0.488 140 G N 0.999 109.762 108.800 -0.063 0.000 2.234 140 G HA2 -0.347 3.623 3.960 0.016 0.000 0.260 140 G HA3 -0.347 3.623 3.960 0.016 0.000 0.260 140 G C 0.734 175.609 174.900 -0.042 0.000 0.987 140 G CA 0.525 45.592 45.100 -0.054 0.000 0.625 140 G HN 0.756 nan 8.290 nan 0.000 0.532 141 E N 0.289 120.469 120.200 -0.033 0.000 2.274 141 E HA -0.018 4.341 4.350 0.016 0.000 0.194 141 E C 2.022 178.608 176.600 -0.024 0.000 0.996 141 E CA 1.132 57.518 56.400 -0.024 0.000 0.840 141 E CB -0.012 29.679 29.700 -0.015 0.000 0.772 141 E HN 0.726 nan 8.360 nan 0.000 0.491 142 D N 0.183 120.566 120.400 -0.028 0.000 2.422 142 D HA -0.044 4.606 4.640 0.016 0.000 0.218 142 D C 1.753 178.024 176.300 -0.048 0.000 1.047 142 D CA 0.050 54.033 54.000 -0.029 0.000 0.885 142 D CB -0.048 40.743 40.800 -0.015 0.000 1.035 142 D HN 0.155 nan 8.370 nan 0.000 0.502 143 I N 0.445 120.981 120.570 -0.056 0.000 4.229 143 I HA 0.068 4.248 4.170 0.016 0.000 0.228 143 I C -0.546 175.527 176.117 -0.074 0.000 0.998 143 I CA 0.756 62.013 61.300 -0.072 0.000 1.530 143 I CB -0.077 37.878 38.000 -0.074 0.000 1.406 143 I HN -0.036 nan 8.210 nan 0.000 0.449 144 S N 1.141 116.801 115.700 -0.067 0.000 3.131 144 S HA -0.045 4.435 4.470 0.016 0.000 0.767 144 S C -0.230 174.331 174.600 -0.065 0.000 0.744 144 S CA 0.133 58.297 58.200 -0.061 0.000 1.466 144 S CB -1.427 61.740 63.200 -0.055 0.000 1.035 144 S HN 0.896 nan 8.310 nan 0.000 0.730 145 A N 2.456 125.240 122.820 -0.060 0.000 2.425 145 A HA 0.692 5.022 4.320 0.016 0.000 0.249 145 A C 1.633 179.189 177.584 -0.047 0.000 1.084 145 A CA 0.572 52.576 52.037 -0.055 0.000 0.781 145 A CB -0.223 18.747 19.000 -0.051 0.000 1.019 145 A HN 2.677 nan 8.150 nan 0.000 0.490 146 G N -0.165 108.608 108.800 -0.045 0.000 2.143 146 G HA2 0.188 4.158 3.960 0.016 0.000 0.249 146 G HA3 0.188 4.158 3.960 0.016 0.000 0.249 146 G C 0.446 175.318 174.900 -0.046 0.000 0.981 146 G CA 0.419 45.496 45.100 -0.039 0.000 0.665 146 G HN 2.081 nan 8.290 nan 0.000 0.528 147 A N -0.428 122.354 122.820 -0.063 0.000 2.302 147 A HA 0.739 5.069 4.320 0.016 0.000 0.285 147 A C 0.642 178.173 177.584 -0.090 0.000 1.105 147 A CA 0.135 52.126 52.037 -0.077 0.000 0.816 147 A CB 1.246 20.188 19.000 -0.096 0.000 1.067 147 A HN 1.202 nan 8.150 nan 0.000 0.489 148 V N 3.885 123.747 119.914 -0.087 0.000 2.223 148 V HA 0.087 4.217 4.120 0.016 0.000 0.249 148 V C 1.580 177.579 176.094 -0.158 0.000 1.233 148 V CA 0.359 62.608 62.300 -0.086 0.000 1.131 148 V CB -0.555 31.239 31.823 -0.049 0.000 1.298 148 V HN 0.870 nan 8.190 nan 0.000 0.498 149 V N 0.857 120.610 119.914 -0.268 0.000 2.332 149 V HA -0.015 4.114 4.120 0.016 0.000 0.248 149 V C 0.547 176.161 176.094 -0.801 0.000 1.055 149 V CA 1.350 63.286 62.300 -0.606 0.000 1.038 149 V CB -0.735 30.598 31.823 -0.817 0.000 0.651 149 V HN 0.487 nan 8.190 nan 0.000 0.450 150 F N 2.005 121.945 119.950 -0.017 0.000 2.562 150 F HA 0.665 5.202 4.527 0.016 0.000 0.319 150 F C -2.618 173.171 175.800 -0.018 0.000 1.154 150 F CA -2.499 55.489 58.000 -0.021 0.000 0.931 150 F CB 2.151 41.136 39.000 -0.026 0.000 1.198 150 F HN -0.081 nan 8.300 nan 0.000 0.444 151 P HA 0.204 nan 4.420 nan 0.000 0.274 151 P C -0.512 176.831 177.300 0.073 0.000 1.237 151 P CA -0.280 62.867 63.100 0.078 0.000 0.793 151 P CB 0.979 32.709 31.700 0.050 0.000 0.977 152 A N 0.960 123.807 122.820 0.045 0.000 2.555 152 A HA 0.376 4.705 4.320 0.016 0.000 0.233 152 A C 1.461 179.054 177.584 0.016 0.000 1.060 152 A CA 0.974 53.028 52.037 0.027 0.000 0.759 152 A CB -1.579 17.433 19.000 0.020 0.000 0.995 152 A HN 0.925 nan 8.150 nan 0.000 0.506 153 G N 1.146 109.947 108.800 0.002 0.000 2.175 153 G HA2 -0.182 3.788 3.960 0.016 0.000 0.244 153 G HA3 -0.182 3.788 3.960 0.016 0.000 0.244 153 G C 0.352 175.239 174.900 -0.022 0.000 0.982 153 G CA 0.391 45.486 45.100 -0.009 0.000 0.641 153 G HN 1.259 nan 8.290 nan 0.000 0.527 154 T N 1.021 115.560 114.554 -0.025 0.000 2.814 154 T HA 0.436 4.795 4.350 0.016 0.000 0.297 154 T C 0.610 175.241 174.700 -0.115 0.000 0.956 154 T CA -0.165 61.898 62.100 -0.062 0.000 1.123 154 T CB 1.394 70.223 68.868 -0.065 0.000 0.902 154 T HN 0.477 nan 8.240 nan 0.000 0.528 155 R N 3.633 124.056 120.500 -0.128 0.000 2.288 155 R HA 0.285 4.635 4.340 0.016 0.000 0.330 155 R C -0.585 175.558 176.300 -0.262 0.000 1.069 155 R CA -0.379 55.622 56.100 -0.164 0.000 0.941 155 R CB -0.097 30.126 30.300 -0.129 0.000 0.998 155 R HN 0.560 nan 8.270 nan 0.000 0.452 156 L N 3.609 124.647 121.223 -0.309 0.000 2.350 156 L HA 0.430 4.779 4.340 0.016 0.000 0.275 156 L C 0.497 176.975 176.870 -0.653 0.000 1.099 156 L CA -0.040 54.551 54.840 -0.414 0.000 0.808 156 L CB 1.770 43.638 42.059 -0.319 0.000 1.149 156 L HN 0.707 nan 8.230 nan 0.000 0.442 157 T N -0.748 113.398 114.554 -0.680 0.000 2.711 157 T HA 0.144 4.504 4.350 0.016 0.000 0.302 157 T C 0.793 175.261 174.700 -0.386 0.000 1.373 157 T CA -0.416 61.131 62.100 -0.922 0.000 1.000 157 T CB 1.678 70.245 68.868 -0.502 0.000 1.483 157 T HN 0.620 nan 8.240 nan 0.000 0.499 158 T N 1.398 115.931 114.554 -0.035 0.000 2.915 158 T HA -0.007 4.353 4.350 0.016 0.000 0.269 158 T C 2.053 176.759 174.700 0.011 0.000 1.071 158 T CA 1.228 63.379 62.100 0.085 0.000 1.132 158 T CB -0.380 68.599 68.868 0.184 0.000 0.878 158 T HN 0.633 nan 8.240 nan 0.000 0.479 159 A N 1.223 124.026 122.820 -0.028 0.000 2.019 159 A HA -0.100 4.230 4.320 0.016 0.000 0.219 159 A C 2.182 179.740 177.584 -0.043 0.000 1.164 159 A CA 1.507 53.534 52.037 -0.017 0.000 0.644 159 A CB -0.260 18.730 19.000 -0.018 0.000 0.805 159 A HN 0.432 nan 8.150 nan 0.000 0.449 160 E N -0.839 119.242 120.200 -0.197 0.000 2.175 160 E HA 0.216 4.575 4.350 0.016 0.000 0.195 160 E C 1.865 178.343 176.600 -0.203 0.000 0.934 160 E CA 0.210 56.355 56.400 -0.425 0.000 0.870 160 E CB -0.246 28.938 29.700 -0.860 0.000 0.838 160 E HN 0.461 nan 8.360 nan 0.000 0.474 161 L N 1.206 122.331 121.223 -0.164 0.000 2.042 161 L HA -0.125 4.224 4.340 0.016 0.000 0.210 161 L C -0.827 176.053 176.870 0.017 0.000 1.076 161 L CA 1.390 56.190 54.840 -0.066 0.000 0.749 161 L CB -1.076 40.953 42.059 -0.051 0.000 0.893 161 L HN 0.183 nan 8.230 nan 0.000 0.432 162 P HA -0.072 nan 4.420 nan 0.000 0.223 162 P C 1.849 179.198 177.300 0.082 0.000 1.151 162 P CA 0.773 63.906 63.100 0.056 0.000 0.787 162 P CB 0.110 31.842 31.700 0.053 0.000 0.788 163 V N 0.081 120.071 119.914 0.126 0.000 2.261 163 V HA -0.230 3.899 4.120 0.016 0.000 0.246 163 V C 2.351 178.545 176.094 0.168 0.000 1.047 163 V CA 1.672 64.079 62.300 0.178 0.000 1.015 163 V CB -1.066 30.968 31.823 0.351 0.000 0.642 163 V HN 0.034 nan 8.190 nan 0.000 0.446 164 I N 0.574 121.272 120.570 0.213 0.000 2.335 164 I HA -0.258 3.921 4.170 0.016 0.000 0.251 164 I C 2.519 178.688 176.117 0.086 0.000 1.129 164 I CA 1.533 62.924 61.300 0.152 0.000 1.402 164 I CB -0.497 37.582 38.000 0.131 0.000 1.069 164 I HN 0.298 nan 8.210 nan 0.000 0.424 165 A N 0.286 123.148 122.820 0.071 0.000 2.066 165 A HA -0.135 4.195 4.320 0.016 0.000 0.218 165 A C 2.349 179.965 177.584 0.052 0.000 1.157 165 A CA 1.464 53.534 52.037 0.055 0.000 0.670 165 A CB -0.566 18.463 19.000 0.048 0.000 0.804 165 A HN 0.505 nan 8.150 nan 0.000 0.453 166 S N -1.244 114.489 115.700 0.055 0.000 2.607 166 S HA 0.104 4.584 4.470 0.016 0.000 0.224 166 S C 1.028 175.649 174.600 0.035 0.000 0.969 166 S CA 0.587 58.815 58.200 0.046 0.000 0.927 166 S CB -0.165 63.059 63.200 0.041 0.000 0.772 166 S HN 0.187 nan 8.310 nan 0.000 0.533 167 L N 0.952 122.198 121.223 0.038 0.000 2.640 167 L HA 0.473 4.823 4.340 0.016 0.000 0.230 167 L C 1.852 178.741 176.870 0.031 0.000 1.123 167 L CA 0.747 55.603 54.840 0.026 0.000 0.900 167 L CB -0.345 41.733 42.059 0.031 0.000 1.146 167 L HN 0.526 nan 8.230 nan 0.000 0.484 168 G N -0.091 108.733 108.800 0.039 0.000 2.417 168 G HA2 -0.303 3.667 3.960 0.016 0.000 0.233 168 G HA3 -0.303 3.667 3.960 0.016 0.000 0.233 168 G C 0.666 175.588 174.900 0.036 0.000 1.103 168 G CA 0.133 45.257 45.100 0.039 0.000 0.647 168 G HN 0.248 nan 8.290 nan 0.000 0.512 169 I N 2.413 123.005 120.570 0.036 0.000 2.752 169 I HA 0.263 4.443 4.170 0.016 0.000 0.286 169 I C 1.841 177.979 176.117 0.034 0.000 1.180 169 I CA 0.557 61.878 61.300 0.035 0.000 1.404 169 I CB 0.954 38.978 38.000 0.040 0.000 1.389 169 I HN 0.338 nan 8.210 nan 0.000 0.549 170 A N 5.994 128.831 122.820 0.029 0.000 2.123 170 A HA 0.109 4.439 4.320 0.016 0.000 0.214 170 A C 0.646 178.244 177.584 0.024 0.000 1.152 170 A CA 0.786 52.839 52.037 0.027 0.000 0.728 170 A CB 0.023 19.037 19.000 0.024 0.000 0.814 170 A HN 0.796 nan 8.150 nan 0.000 0.464 171 E N -0.958 119.256 120.200 0.023 0.000 2.363 171 E HA 0.467 4.827 4.350 0.016 0.000 0.281 171 E C -1.518 175.094 176.600 0.020 0.000 0.953 171 E CA -0.671 55.741 56.400 0.020 0.000 0.778 171 E CB 2.427 32.138 29.700 0.018 0.000 1.220 171 E HN 0.193 nan 8.360 nan 0.000 0.431 172 V N -1.190 118.734 119.914 0.016 0.000 3.001 172 V HA 0.717 4.847 4.120 0.016 0.000 0.314 172 V C -2.673 173.428 176.094 0.011 0.000 1.099 172 V CA -2.685 59.625 62.300 0.016 0.000 0.989 172 V CB 1.672 33.505 31.823 0.015 0.000 1.040 172 V HN 0.501 nan 8.190 nan 0.000 0.434 173 P HA 0.428 nan 4.420 nan 0.000 0.280 173 P C -0.603 176.699 177.300 0.004 0.000 1.244 173 P CA -0.041 63.064 63.100 0.009 0.000 0.784 173 P CB 1.520 33.228 31.700 0.012 0.000 0.913 174 V N 1.454 121.369 119.914 0.002 0.000 3.001 174 V HA 0.537 4.667 4.120 0.016 0.000 0.314 174 V C 0.077 176.172 176.094 0.001 0.000 1.099 174 V CA -1.420 60.878 62.300 -0.004 0.000 0.989 174 V CB 1.720 33.537 31.823 -0.010 0.000 1.040 174 V HN 0.300 nan 8.190 nan 0.000 0.434 175 I N 3.031 123.600 120.570 -0.001 0.000 2.648 175 I HA 0.280 4.460 4.170 0.016 0.000 0.284 175 I C 1.208 177.329 176.117 0.007 0.000 1.153 175 I CA -0.268 61.035 61.300 0.005 0.000 1.426 175 I CB 0.571 38.573 38.000 0.004 0.000 1.381 175 I HN 0.910 nan 8.210 nan 0.000 0.571 176 R N 6.035 126.542 120.500 0.012 0.000 2.784 176 R HA 0.159 4.508 4.340 0.016 0.000 0.266 176 R C -0.496 175.813 176.300 0.015 0.000 1.044 176 R CA -0.446 55.662 56.100 0.013 0.000 1.151 176 R CB 0.447 30.756 30.300 0.015 0.000 1.037 176 R HN 0.449 nan 8.270 nan 0.000 0.478 177 K N 1.470 121.879 120.400 0.015 0.000 2.448 177 K HA 0.044 4.374 4.320 0.016 0.000 0.278 177 K C -0.298 176.314 176.600 0.020 0.000 1.009 177 K CA -0.319 55.977 56.287 0.015 0.000 0.995 177 K CB 0.904 33.413 32.500 0.015 0.000 0.917 177 K HN 0.314 nan 8.250 nan 0.000 0.481 178 V N 4.330 124.257 119.914 0.021 0.000 2.673 178 V HA -0.029 4.100 4.120 0.016 0.000 0.303 178 V C 0.591 176.701 176.094 0.025 0.000 1.046 178 V CA 0.320 62.638 62.300 0.031 0.000 1.126 178 V CB 0.276 32.118 31.823 0.032 0.000 0.934 178 V HN 0.672 nan 8.190 nan 0.000 0.487 179 R N 3.503 124.021 120.500 0.031 0.000 2.460 179 R HA 0.766 5.116 4.340 0.016 0.000 0.303 179 R C -1.416 174.899 176.300 0.026 0.000 0.968 179 R CA -0.664 55.449 56.100 0.021 0.000 0.889 179 R CB 1.925 32.238 30.300 0.021 0.000 1.123 179 R HN 0.481 nan 8.270 nan 0.000 0.455 180 V N 1.937 121.855 119.914 0.007 0.000 2.567 180 V HA 0.462 4.592 4.120 0.016 0.000 0.298 180 V C -0.433 175.650 176.094 -0.019 0.000 1.047 180 V CA -0.914 61.390 62.300 0.005 0.000 0.880 180 V CB 1.709 33.534 31.823 0.004 0.000 1.009 180 V HN 0.963 nan 8.190 nan 0.000 0.429 181 A N 5.468 128.288 122.820 -0.001 0.000 2.293 181 A HA 0.935 5.265 4.320 0.016 0.000 0.302 181 A C -0.814 176.746 177.584 -0.039 0.000 1.119 181 A CA -0.520 51.520 52.037 0.006 0.000 0.823 181 A CB 1.215 20.249 19.000 0.057 0.000 1.097 181 A HN 0.809 nan 8.150 nan 0.000 0.491 182 L N 2.192 123.405 121.223 -0.017 0.000 2.455 182 L HA 0.799 5.149 4.340 0.016 0.000 0.264 182 L C -1.768 175.133 176.870 0.052 0.000 0.968 182 L CA -0.574 54.215 54.840 -0.084 0.000 0.827 182 L CB 1.825 43.841 42.059 -0.072 0.000 1.317 182 L HN 0.959 nan 8.230 nan 0.000 0.407 183 F N 1.189 121.116 119.950 -0.037 0.000 2.741 183 F HA 0.746 5.283 4.527 0.016 0.000 0.311 183 F C -0.825 174.974 175.800 -0.001 0.000 1.149 183 F CA -0.712 57.273 58.000 -0.026 0.000 0.930 183 F CB 1.321 40.285 39.000 -0.060 0.000 1.312 183 F HN 0.401 nan 8.300 nan 0.000 0.450 184 S N 0.036 115.934 115.700 0.330 0.000 2.745 184 S HA 0.930 5.409 4.470 0.016 0.000 0.306 184 S C -0.958 173.812 174.600 0.283 0.000 1.137 184 S CA -0.257 58.090 58.200 0.247 0.000 0.900 184 S CB 1.969 65.249 63.200 0.133 0.000 1.176 184 S HN 1.389 nan 8.310 nan 0.000 0.520 185 T N -1.359 113.319 114.554 0.208 0.000 2.827 185 T HA 0.663 5.023 4.350 0.016 0.000 0.328 185 T C -0.852 173.927 174.700 0.131 0.000 1.598 185 T CA 0.361 62.561 62.100 0.167 0.000 1.043 185 T CB 0.877 69.861 68.868 0.193 0.000 1.447 185 T HN 2.400 nan 8.240 nan 0.000 0.491 186 G N 2.442 111.312 108.800 0.116 0.000 2.312 186 G HA2 0.186 4.155 3.960 0.016 0.000 0.322 186 G HA3 0.186 4.155 3.960 0.016 0.000 0.322 186 G C 0.220 175.165 174.900 0.074 0.000 1.645 186 G CA 0.433 45.592 45.100 0.097 0.000 0.919 186 G HN 0.858 nan 8.290 nan 0.000 0.699 187 D N 0.837 121.277 120.400 0.067 0.000 2.178 187 D HA -0.126 4.523 4.640 0.016 0.000 0.202 187 D C 1.479 177.793 176.300 0.023 0.000 0.974 187 D CA 1.670 55.696 54.000 0.043 0.000 0.841 187 D CB 0.047 40.871 40.800 0.040 0.000 0.953 187 D HN 0.513 nan 8.370 nan 0.000 0.478 188 E N 0.894 121.107 120.200 0.022 0.000 2.401 188 E HA 0.001 4.361 4.350 0.016 0.000 0.199 188 E C 0.703 177.294 176.600 -0.016 0.000 1.023 188 E CA 0.298 56.697 56.400 -0.001 0.000 0.859 188 E CB -0.579 29.123 29.700 0.004 0.000 0.780 188 E HN 0.439 nan 8.360 nan 0.000 0.523 189 L N 2.108 123.337 121.223 0.009 0.000 2.278 189 L HA 0.215 4.565 4.340 0.016 0.000 0.287 189 L C 0.304 177.180 176.870 0.010 0.000 1.072 189 L CA -0.372 54.477 54.840 0.016 0.000 0.819 189 L CB 0.504 42.592 42.059 0.049 0.000 1.176 189 L HN 0.050 nan 8.230 nan 0.000 0.435 190 Q N 3.687 123.480 119.800 -0.011 0.000 2.301 190 Q HA 0.600 4.950 4.340 0.016 0.000 0.267 190 Q C -0.497 175.607 176.000 0.174 0.000 1.035 190 Q CA -0.802 55.016 55.803 0.026 0.000 0.856 190 Q CB 3.128 31.795 28.738 -0.119 0.000 1.337 190 Q HN 0.541 nan 8.270 nan 0.000 0.450 191 L N 2.576 123.903 121.223 0.173 0.000 2.399 191 L HA 0.415 4.764 4.340 0.016 0.000 0.265 191 L C -1.960 175.038 176.870 0.214 0.000 1.089 191 L CA -1.971 52.966 54.840 0.163 0.000 0.802 191 L CB 0.638 42.748 42.059 0.084 0.000 1.180 191 L HN 0.315 nan 8.230 nan 0.000 0.454 192 P HA -0.008 nan 4.420 nan 0.000 0.266 192 P C 0.683 177.970 177.300 -0.022 0.000 1.193 192 P CA 0.827 63.859 63.100 -0.114 0.000 0.770 192 P CB 0.676 32.288 31.700 -0.146 0.000 0.836 193 G N 1.197 109.966 108.800 -0.051 0.000 2.417 193 G HA2 -0.253 3.717 3.960 0.016 0.000 0.233 193 G HA3 -0.253 3.717 3.960 0.016 0.000 0.233 193 G C 0.196 175.151 174.900 0.092 0.000 1.103 193 G CA -0.027 45.082 45.100 0.015 0.000 0.647 193 G HN 0.640 nan 8.290 nan 0.000 0.512 194 Q N 1.951 121.848 119.800 0.162 0.000 2.417 194 Q HA 0.452 4.801 4.340 0.016 0.000 0.241 194 Q C -2.116 173.991 176.000 0.178 0.000 1.008 194 Q CA -1.176 54.714 55.803 0.145 0.000 0.901 194 Q CB 0.545 29.355 28.738 0.120 0.000 1.259 194 Q HN 0.383 nan 8.270 nan 0.000 0.489 195 P HA 0.108 nan 4.420 nan 0.000 0.274 195 P C -1.103 176.182 177.300 -0.024 0.000 1.237 195 P CA -0.411 62.722 63.100 0.056 0.000 0.793 195 P CB 0.553 32.271 31.700 0.030 0.000 0.977 196 L N 1.881 123.069 121.223 -0.058 0.000 2.264 196 L HA 0.440 4.790 4.340 0.016 0.000 0.287 196 L C 1.053 177.871 176.870 -0.086 0.000 1.039 196 L CA 0.094 54.838 54.840 -0.160 0.000 0.829 196 L CB 0.212 42.145 42.059 -0.210 0.000 1.211 196 L HN 0.554 nan 8.230 nan 0.000 0.427 197 G N 2.613 111.364 108.800 -0.081 0.000 2.418 197 G HA2 -0.001 3.969 3.960 0.016 0.000 0.276 197 G HA3 -0.001 3.969 3.960 0.016 0.000 0.276 197 G C 0.561 175.436 174.900 -0.042 0.000 1.442 197 G CA 0.230 45.302 45.100 -0.047 0.000 1.066 197 G HN 0.693 nan 8.290 nan 0.000 0.553 198 D N -0.278 120.106 120.400 -0.026 0.000 2.137 198 D HA -0.038 4.612 4.640 0.016 0.000 0.202 198 D C 1.933 178.222 176.300 -0.018 0.000 0.970 198 D CA 1.408 55.397 54.000 -0.017 0.000 0.837 198 D CB -0.089 40.706 40.800 -0.008 0.000 0.981 198 D HN 0.443 nan 8.370 nan 0.000 0.475 199 G N 0.508 109.296 108.800 -0.019 0.000 3.774 199 G HA2 0.104 4.073 3.960 0.016 0.000 0.287 199 G HA3 0.104 4.073 3.960 0.016 0.000 0.287 199 G C 0.250 175.132 174.900 -0.031 0.000 1.030 199 G CA -0.313 44.778 45.100 -0.016 0.000 0.824 199 G HN 0.037 nan 8.290 nan 0.000 0.518 200 Q N 0.350 120.114 119.800 -0.061 0.000 2.230 200 Q HA 0.670 5.020 4.340 0.016 0.000 0.248 200 Q C -0.182 175.722 176.000 -0.160 0.000 0.915 200 Q CA -0.384 55.358 55.803 -0.102 0.000 0.900 200 Q CB 2.330 30.992 28.738 -0.127 0.000 1.229 200 Q HN 0.519 nan 8.270 nan 0.000 0.439 201 I N -2.723 117.740 120.570 -0.177 0.000 3.174 201 I HA 0.463 4.643 4.170 0.016 0.000 0.313 201 I C -1.255 174.713 176.117 -0.248 0.000 1.155 201 I CA -1.499 59.681 61.300 -0.201 0.000 0.977 201 I CB 1.490 39.461 38.000 -0.049 0.000 1.248 201 I HN 0.475 nan 8.210 nan 0.000 0.453 202 Y N 0.819 121.120 120.300 0.001 0.000 2.316 202 Y HA 0.198 4.758 4.550 0.016 0.000 0.331 202 Y C 0.395 176.288 175.900 -0.011 0.000 1.083 202 Y CA -0.151 57.945 58.100 -0.007 0.000 1.206 202 Y CB 0.505 38.955 38.460 -0.017 0.000 1.195 202 Y HN 0.497 nan 8.280 nan 0.000 0.497 203 D N 1.995 122.485 120.400 0.149 0.000 2.426 203 D HA -0.066 4.583 4.640 0.016 0.000 0.261 203 D C 0.958 177.288 176.300 0.050 0.000 1.245 203 D CA 0.647 54.696 54.000 0.081 0.000 0.917 203 D CB 0.871 41.715 40.800 0.074 0.000 1.123 203 D HN 0.771 nan 8.370 nan 0.000 0.508 204 T N 0.980 115.543 114.554 0.015 0.000 2.999 204 T HA 0.011 4.371 4.350 0.016 0.000 0.247 204 T C 1.309 175.973 174.700 -0.061 0.000 1.012 204 T CA -0.097 61.974 62.100 -0.048 0.000 1.048 204 T CB 0.016 68.816 68.868 -0.113 0.000 1.020 204 T HN 0.128 nan 8.240 nan 0.000 0.478 205 N N 1.705 120.393 118.700 -0.021 0.000 2.188 205 N HA 0.046 4.796 4.740 0.016 0.000 0.184 205 N C 1.932 177.427 175.510 -0.026 0.000 1.018 205 N CA 1.005 54.047 53.050 -0.013 0.000 0.858 205 N CB -0.475 38.029 38.487 0.029 0.000 0.989 205 N HN 0.443 nan 8.380 nan 0.000 0.426 206 R N 0.639 121.137 120.500 -0.003 0.000 2.103 206 R HA -0.038 4.311 4.340 0.016 0.000 0.242 206 R C 2.086 178.387 176.300 0.003 0.000 1.142 206 R CA 0.896 57.001 56.100 0.008 0.000 0.960 206 R CB -0.348 29.977 30.300 0.042 0.000 0.858 206 R HN 0.222 nan 8.270 nan 0.000 0.439 207 L N -0.093 121.115 121.223 -0.025 0.000 2.093 207 L HA -0.090 4.260 4.340 0.016 0.000 0.208 207 L C 2.194 179.026 176.870 -0.063 0.000 1.085 207 L CA 1.720 56.532 54.840 -0.047 0.000 0.755 207 L CB -0.610 41.401 42.059 -0.079 0.000 0.904 207 L HN 0.334 nan 8.230 nan 0.000 0.435 208 A N -0.471 122.294 122.820 -0.092 0.000 1.877 208 A HA -0.161 4.168 4.320 0.016 0.000 0.216 208 A C 2.194 179.654 177.584 -0.208 0.000 1.186 208 A CA 1.890 53.857 52.037 -0.117 0.000 0.620 208 A CB -0.836 18.112 19.000 -0.087 0.000 0.822 208 A HN 0.322 nan 8.150 nan 0.000 0.443 209 V N -0.396 119.375 119.914 -0.238 0.000 2.358 209 V HA -0.241 3.889 4.120 0.016 0.000 0.246 209 V C 2.542 178.477 176.094 -0.264 0.000 1.047 209 V CA 2.110 64.151 62.300 -0.433 0.000 1.035 209 V CB -1.012 30.625 31.823 -0.312 0.000 0.658 209 V HN 0.747 nan 8.190 nan 0.000 0.452 210 H N 0.273 119.228 119.070 -0.191 0.000 2.319 210 H HA -0.138 4.427 4.556 0.016 0.000 0.299 210 H C 2.239 177.491 175.328 -0.127 0.000 1.092 210 H CA 2.112 58.087 56.048 -0.122 0.000 1.302 210 H CB -0.252 29.462 29.762 -0.079 0.000 1.373 210 H HN 0.323 nan 8.280 nan 0.000 0.497 211 L N -0.244 121.018 121.223 0.065 0.000 2.012 211 L HA -0.246 4.104 4.340 0.016 0.000 0.210 211 L C 3.031 179.868 176.870 -0.055 0.000 1.073 211 L CA 1.494 56.333 54.840 -0.002 0.000 0.748 211 L CB -0.377 41.645 42.059 -0.061 0.000 0.891 211 L HN 0.280 nan 8.230 nan 0.000 0.431 212 M N -0.902 118.598 119.600 -0.166 0.000 2.132 212 M HA -0.201 4.289 4.480 0.016 0.000 0.263 212 M C 2.301 178.565 176.300 -0.060 0.000 1.065 212 M CA 1.635 56.827 55.300 -0.181 0.000 1.122 212 M CB -0.299 32.055 32.600 -0.410 0.000 1.365 212 M HN 0.234 nan 8.290 nan 0.000 0.411 213 L N -0.214 120.965 121.223 -0.072 0.000 2.046 213 L HA -0.205 4.144 4.340 0.016 0.000 0.208 213 L C 2.352 179.224 176.870 0.003 0.000 1.077 213 L CA 1.367 56.215 54.840 0.013 0.000 0.747 213 L CB -0.630 41.400 42.059 -0.049 0.000 0.896 213 L HN 0.334 nan 8.230 nan 0.000 0.432 214 E N -0.470 119.733 120.200 0.005 0.000 2.110 214 E HA -0.230 4.130 4.350 0.016 0.000 0.193 214 E C 2.229 178.842 176.600 0.022 0.000 0.988 214 E CA 0.875 57.293 56.400 0.030 0.000 0.804 214 E CB 0.043 29.796 29.700 0.088 0.000 0.745 214 E HN 0.410 nan 8.360 nan 0.000 0.458 215 Q N -0.045 119.761 119.800 0.009 0.000 2.297 215 Q HA -0.007 4.342 4.340 0.016 0.000 0.204 215 Q C 1.868 177.876 176.000 0.014 0.000 0.962 215 Q CA 0.659 56.463 55.803 0.003 0.000 0.879 215 Q CB 0.119 28.844 28.738 -0.023 0.000 0.947 215 Q HN 0.329 nan 8.270 nan 0.000 0.462 216 L N -0.675 120.559 121.223 0.019 0.000 2.612 216 L HA 0.156 4.506 4.340 0.016 0.000 0.230 216 L C 0.901 177.784 176.870 0.022 0.000 1.140 216 L CA 0.364 55.216 54.840 0.020 0.000 0.896 216 L CB -0.139 41.939 42.059 0.031 0.000 1.065 216 L HN 0.274 nan 8.230 nan 0.000 0.447 217 G N -0.680 108.137 108.800 0.028 0.000 2.147 217 G HA2 -0.254 3.715 3.960 0.016 0.000 0.244 217 G HA3 -0.254 3.715 3.960 0.016 0.000 0.244 217 G C 0.163 175.074 174.900 0.019 0.000 1.005 217 G CA -0.006 45.111 45.100 0.028 0.000 0.713 217 G HN 0.348 nan 8.290 nan 0.000 0.515 218 C N -0.289 119.019 119.300 0.014 0.000 2.382 218 C HA 0.663 5.132 4.460 0.016 0.000 0.363 218 C C 0.811 175.798 174.990 -0.006 0.000 1.213 218 C CA -0.616 58.405 59.018 0.006 0.000 2.363 218 C CB 1.407 29.151 27.740 0.008 0.000 2.397 218 C HN 0.599 nan 8.230 nan 0.000 0.573 219 E N 0.688 120.883 120.200 -0.007 0.000 2.167 219 E HA 0.441 4.801 4.350 0.016 0.000 0.284 219 E C -1.013 175.559 176.600 -0.046 0.000 1.016 219 E CA -0.107 56.283 56.400 -0.015 0.000 0.817 219 E CB 0.757 30.457 29.700 -0.000 0.000 1.080 219 E HN 0.479 nan 8.360 nan 0.000 0.397 220 V N 6.018 125.877 119.914 -0.091 0.000 2.481 220 V HA 0.329 4.459 4.120 0.016 0.000 0.286 220 V C 0.027 176.056 176.094 -0.109 0.000 1.042 220 V CA -0.524 61.665 62.300 -0.185 0.000 0.928 220 V CB 1.266 32.791 31.823 -0.498 0.000 0.986 220 V HN 0.605 nan 8.190 nan 0.000 0.462 221 I N 4.326 124.850 120.570 -0.076 0.000 2.405 221 I HA 0.329 4.508 4.170 0.016 0.000 0.280 221 I C 0.075 176.195 176.117 0.005 0.000 1.027 221 I CA 0.052 61.344 61.300 -0.013 0.000 1.161 221 I CB 0.914 38.921 38.000 0.012 0.000 1.300 221 I HN 0.610 nan 8.210 nan 0.000 0.463 222 N N 5.660 124.381 118.700 0.035 0.000 2.462 222 N HA 0.212 4.961 4.740 0.016 0.000 0.242 222 N C 0.475 176.043 175.510 0.097 0.000 1.010 222 N CA -0.492 52.610 53.050 0.087 0.000 0.939 222 N CB 0.749 39.352 38.487 0.193 0.000 1.127 222 N HN 0.477 nan 8.380 nan 0.000 0.509 223 L N 3.223 124.517 121.223 0.119 0.000 2.627 223 L HA 0.309 4.658 4.340 0.016 0.000 0.233 223 L C 1.519 178.433 176.870 0.073 0.000 1.144 223 L CA 0.663 55.554 54.840 0.085 0.000 0.892 223 L CB -1.611 40.493 42.059 0.076 0.000 1.039 223 L HN 0.850 nan 8.230 nan 0.000 0.442 224 G N 0.229 109.092 108.800 0.104 0.000 2.569 224 G HA2 -0.318 3.652 3.960 0.016 0.000 0.259 224 G HA3 -0.318 3.652 3.960 0.016 0.000 0.259 224 G C 0.161 175.126 174.900 0.108 0.000 1.263 224 G CA -0.156 44.998 45.100 0.090 0.000 0.928 224 G HN 0.145 nan 8.290 nan 0.000 0.572 225 I N 1.642 122.259 120.570 0.078 0.000 2.322 225 I HA 0.217 4.396 4.170 0.016 0.000 0.292 225 I C 0.600 176.742 176.117 0.042 0.000 1.060 225 I CA -0.651 60.697 61.300 0.080 0.000 1.309 225 I CB 0.620 38.661 38.000 0.068 0.000 1.415 225 I HN 0.237 nan 8.210 nan 0.000 0.492 226 I N 6.792 127.377 120.570 0.025 0.000 2.575 226 I HA 0.206 4.386 4.170 0.016 0.000 0.285 226 I C 0.988 177.119 176.117 0.023 0.000 1.085 226 I CA -0.267 61.013 61.300 -0.034 0.000 1.403 226 I CB 0.283 38.196 38.000 -0.146 0.000 1.409 226 I HN 0.558 nan 8.210 nan 0.000 0.557 227 R N 4.085 124.594 120.500 0.016 0.000 2.784 227 R HA 0.079 4.429 4.340 0.016 0.000 0.266 227 R C -0.468 175.872 176.300 0.067 0.000 1.044 227 R CA -0.389 55.732 56.100 0.035 0.000 1.151 227 R CB 0.370 30.681 30.300 0.019 0.000 1.037 227 R HN 0.453 nan 8.270 nan 0.000 0.478 228 D N 1.255 121.698 120.400 0.073 0.000 3.057 228 D HA 0.052 4.702 4.640 0.016 0.000 0.246 228 D C -0.607 175.684 176.300 -0.016 0.000 1.238 228 D CA 0.478 54.558 54.000 0.133 0.000 0.949 228 D CB -0.061 40.815 40.800 0.127 0.000 1.086 228 D HN 0.393 nan 8.370 nan 0.000 0.487 229 D N 0.903 121.281 120.400 -0.037 0.000 2.896 229 D HA 0.109 4.759 4.640 0.016 0.000 0.241 229 D C -1.978 174.239 176.300 -0.138 0.000 1.188 229 D CA -1.933 51.964 54.000 -0.171 0.000 0.879 229 D CB 3.448 44.220 40.800 -0.046 0.000 1.553 229 D HN -0.204 nan 8.370 nan 0.000 0.515 230 P HA -0.172 nan 4.420 nan 0.000 0.217 230 P C 1.127 178.331 177.300 -0.160 0.000 1.148 230 P CA 1.166 64.169 63.100 -0.162 0.000 0.828 230 P CB 0.218 31.726 31.700 -0.321 0.000 0.783 231 H N -0.265 118.801 119.070 -0.006 0.000 2.395 231 H HA 0.113 4.678 4.556 0.016 0.000 0.299 231 H C 2.107 177.438 175.328 0.006 0.000 1.070 231 H CA 1.408 57.456 56.048 -0.000 0.000 1.356 231 H CB -0.752 28.998 29.762 -0.019 0.000 1.401 231 H HN 0.109 nan 8.280 nan 0.000 0.524 232 A N 1.551 124.431 122.820 0.101 0.000 1.902 232 A HA -0.095 4.235 4.320 0.016 0.000 0.217 232 A C 2.606 180.196 177.584 0.009 0.000 1.181 232 A CA 0.888 52.949 52.037 0.040 0.000 0.623 232 A CB -0.792 18.220 19.000 0.021 0.000 0.818 232 A HN 0.290 nan 8.150 nan 0.000 0.443 233 L N -0.941 120.320 121.223 0.064 0.000 2.056 233 L HA -0.153 4.197 4.340 0.016 0.000 0.207 233 L C 2.800 179.781 176.870 0.184 0.000 1.078 233 L CA 1.952 56.846 54.840 0.090 0.000 0.749 233 L CB -0.460 41.746 42.059 0.246 0.000 0.901 233 L HN 0.560 nan 8.230 nan 0.000 0.433 234 R N 0.054 120.647 120.500 0.154 0.000 2.083 234 R HA -0.205 4.145 4.340 0.016 0.000 0.237 234 R C 2.221 178.598 176.300 0.128 0.000 1.137 234 R CA 1.807 57.991 56.100 0.140 0.000 0.951 234 R CB -0.329 30.011 30.300 0.066 0.000 0.851 234 R HN 0.402 nan 8.270 nan 0.000 0.434 235 A N 0.506 123.370 122.820 0.073 0.000 1.933 235 A HA -0.094 4.235 4.320 0.016 0.000 0.218 235 A C 2.376 179.952 177.584 -0.014 0.000 1.175 235 A CA 1.690 53.747 52.037 0.034 0.000 0.628 235 A CB -0.839 18.173 19.000 0.019 0.000 0.814 235 A HN 0.584 nan 8.150 nan 0.000 0.444 236 A N -1.304 121.452 122.820 -0.107 0.000 1.902 236 A HA 0.012 4.342 4.320 0.016 0.000 0.217 236 A C 1.985 179.439 177.584 -0.216 0.000 1.181 236 A CA 1.409 53.267 52.037 -0.298 0.000 0.623 236 A CB -0.685 17.884 19.000 -0.718 0.000 0.818 236 A HN 0.470 nan 8.150 nan 0.000 0.443 237 F N -0.110 119.799 119.950 -0.068 0.000 2.084 237 F HA -0.116 4.421 4.527 0.016 0.000 0.296 237 F C 2.202 178.026 175.800 0.040 0.000 1.111 237 F CA 1.709 59.749 58.000 0.067 0.000 1.224 237 F CB -0.293 38.726 39.000 0.031 0.000 0.991 237 F HN 0.106 nan 8.300 nan 0.000 0.471 238 I N -0.063 120.627 120.570 0.200 0.000 2.163 238 I HA -0.303 3.876 4.170 0.016 0.000 0.243 238 I C 2.460 178.619 176.117 0.069 0.000 1.085 238 I CA 1.745 63.109 61.300 0.106 0.000 1.347 238 I CB -0.424 37.617 38.000 0.067 0.000 1.044 238 I HN 0.130 nan 8.210 nan 0.000 0.408 239 E N 1.645 121.871 120.200 0.043 0.000 2.051 239 E HA -0.225 4.135 4.350 0.016 0.000 0.192 239 E C 2.052 178.675 176.600 0.039 0.000 0.991 239 E CA 1.957 58.371 56.400 0.024 0.000 0.799 239 E CB -0.273 29.427 29.700 -0.001 0.000 0.748 239 E HN 0.407 nan 8.360 nan 0.000 0.449 240 A N 0.484 123.338 122.820 0.056 0.000 1.898 240 A HA -0.168 4.161 4.320 0.016 0.000 0.216 240 A C 2.145 179.778 177.584 0.081 0.000 1.181 240 A CA 1.846 53.931 52.037 0.081 0.000 0.620 240 A CB -1.034 18.049 19.000 0.139 0.000 0.819 240 A HN 0.482 nan 8.150 nan 0.000 0.442 241 D N 0.056 120.517 120.400 0.101 0.000 2.178 241 D HA -0.158 4.492 4.640 0.016 0.000 0.201 241 D C 2.104 178.426 176.300 0.037 0.000 0.980 241 D CA 1.907 55.954 54.000 0.079 0.000 0.842 241 D CB -0.026 40.832 40.800 0.097 0.000 0.948 241 D HN 0.477 nan 8.370 nan 0.000 0.472 242 S N -1.398 114.322 115.700 0.034 0.000 2.461 242 S HA -0.082 4.398 4.470 0.016 0.000 0.228 242 S C 1.904 176.513 174.600 0.015 0.000 1.005 242 S CA 0.505 58.715 58.200 0.017 0.000 0.942 242 S CB -0.069 63.140 63.200 0.015 0.000 0.776 242 S HN 0.195 nan 8.310 nan 0.000 0.514 243 Q N 0.461 120.276 119.800 0.024 0.000 2.281 243 Q HA 0.591 4.940 4.340 0.016 0.000 0.215 243 Q C 0.188 176.202 176.000 0.023 0.000 0.867 243 Q CA 0.440 56.255 55.803 0.021 0.000 0.940 243 Q CB 1.187 29.938 28.738 0.022 0.000 1.111 243 Q HN 0.711 nan 8.270 nan 0.000 0.513 244 A N -0.722 122.116 122.820 0.029 0.000 2.469 244 A HA 0.437 4.767 4.320 0.016 0.000 0.299 244 A C -0.479 177.128 177.584 0.039 0.000 1.098 244 A CA -0.599 51.459 52.037 0.035 0.000 0.737 244 A CB 1.101 20.127 19.000 0.042 0.000 1.312 244 A HN 0.112 nan 8.150 nan 0.000 0.414 245 D N -0.393 120.040 120.400 0.056 0.000 2.305 245 D HA 0.148 4.798 4.640 0.016 0.000 0.206 245 D C 0.014 176.400 176.300 0.143 0.000 0.974 245 D CA 1.342 55.393 54.000 0.086 0.000 0.871 245 D CB 0.521 41.386 40.800 0.107 0.000 0.947 245 D HN 0.207 nan 8.370 nan 0.000 0.516 246 V N 1.054 121.040 119.914 0.121 0.000 2.808 246 V HA 0.305 4.434 4.120 0.016 0.000 0.308 246 V C -0.385 175.757 176.094 0.080 0.000 1.099 246 V CA -0.897 61.488 62.300 0.141 0.000 0.920 246 V CB 3.007 34.911 31.823 0.135 0.000 1.014 246 V HN -0.281 nan 8.190 nan 0.000 0.425 247 V N 5.268 125.233 119.914 0.086 0.000 2.540 247 V HA 0.597 4.727 4.120 0.016 0.000 0.302 247 V C -0.517 175.498 176.094 -0.131 0.000 1.035 247 V CA -0.404 61.922 62.300 0.044 0.000 0.873 247 V CB 1.905 33.862 31.823 0.223 0.000 0.992 247 V HN 0.711 nan 8.190 nan 0.000 0.428 248 I N 3.178 123.586 120.570 -0.269 0.000 2.447 248 I HA 0.354 4.534 4.170 0.016 0.000 0.287 248 I C 0.032 175.833 176.117 -0.526 0.000 1.023 248 I CA -0.310 60.759 61.300 -0.385 0.000 1.083 248 I CB 2.226 40.124 38.000 -0.171 0.000 1.245 248 I HN 0.617 nan 8.210 nan 0.000 0.434 249 S N 3.479 118.876 115.700 -0.506 0.000 2.439 249 S HA 0.141 4.621 4.470 0.016 0.000 0.282 249 S C 1.159 175.651 174.600 -0.180 0.000 1.170 249 S CA -0.387 57.579 58.200 -0.390 0.000 1.054 249 S CB 0.773 63.950 63.200 -0.038 0.000 0.956 249 S HN 0.738 nan 8.310 nan 0.000 0.490 250 S N 3.553 119.177 115.700 -0.125 0.000 2.527 250 S HA 0.400 4.880 4.470 0.016 0.000 0.222 250 S C 0.867 175.485 174.600 0.029 0.000 0.985 250 S CA 0.125 58.308 58.200 -0.028 0.000 0.921 250 S CB -0.254 62.931 63.200 -0.024 0.000 0.772 250 S HN 1.360 nan 8.310 nan 0.000 0.529 251 G N -1.799 107.029 108.800 0.046 0.000 2.318 251 G HA2 0.521 4.490 3.960 0.016 0.000 0.306 251 G HA3 0.521 4.490 3.960 0.016 0.000 0.306 251 G C 0.211 175.177 174.900 0.110 0.000 1.696 251 G CA -0.272 44.878 45.100 0.083 0.000 0.905 251 G HN 1.176 nan 8.290 nan 0.000 0.700 252 G N -0.755 108.114 108.800 0.115 0.000 2.307 252 G HA2 -0.017 3.952 3.960 0.016 0.000 0.210 252 G HA3 -0.017 3.952 3.960 0.016 0.000 0.210 252 G C 0.494 175.465 174.900 0.120 0.000 1.005 252 G CA 0.480 45.649 45.100 0.115 0.000 0.634 252 G HN 1.723 nan 8.290 nan 0.000 0.496 253 V N 2.439 122.460 119.914 0.177 0.000 2.686 253 V HA 0.567 4.697 4.120 0.016 0.000 0.295 253 V C 1.351 177.545 176.094 0.166 0.000 1.055 253 V CA 0.328 62.745 62.300 0.195 0.000 1.050 253 V CB 1.517 33.559 31.823 0.364 0.000 0.984 253 V HN 0.937 nan 8.190 nan 0.000 0.482 254 S N 3.660 119.424 115.700 0.107 0.000 2.562 254 S HA 0.163 4.643 4.470 0.016 0.000 0.281 254 S C 0.483 175.236 174.600 0.255 0.000 1.333 254 S CA -0.010 58.246 58.200 0.094 0.000 1.052 254 S CB 1.178 64.354 63.200 -0.039 0.000 0.884 254 S HN 1.128 nan 8.310 nan 0.000 0.506 255 V N 1.655 121.703 119.914 0.223 0.000 3.176 255 V HA 0.709 4.839 4.120 0.016 0.000 0.332 255 V C 1.087 177.383 176.094 0.336 0.000 1.414 255 V CA 0.323 62.841 62.300 0.363 0.000 1.133 255 V CB -0.553 31.416 31.823 0.244 0.000 1.088 255 V HN 1.163 nan 8.190 nan 0.000 0.473 256 G N 0.094 108.877 108.800 -0.027 0.000 3.859 256 G HA2 -0.075 3.895 3.960 0.016 0.000 0.198 256 G HA3 -0.075 3.895 3.960 0.016 0.000 0.198 256 G C -0.042 174.687 174.900 -0.286 0.000 0.972 256 G CA -0.121 44.823 45.100 -0.260 0.000 0.882 256 G HN 0.366 nan 8.290 nan 0.000 0.364 257 E N 1.821 121.938 120.200 -0.139 0.000 2.465 257 E HA 0.556 4.916 4.350 0.016 0.000 0.260 257 E C 0.521 177.023 176.600 -0.163 0.000 0.980 257 E CA 0.717 57.052 56.400 -0.110 0.000 0.927 257 E CB 0.999 30.672 29.700 -0.044 0.000 0.934 257 E HN 0.686 nan 8.360 nan 0.000 0.459 258 A N 4.808 127.544 122.820 -0.141 0.000 2.320 258 A HA 0.537 4.867 4.320 0.016 0.000 0.287 258 A C -0.487 177.041 177.584 -0.093 0.000 1.181 258 A CA -0.093 51.855 52.037 -0.147 0.000 0.831 258 A CB 0.185 19.115 19.000 -0.116 0.000 1.102 258 A HN 0.719 nan 8.150 nan 0.000 0.513 259 D N 0.340 120.680 120.400 -0.099 0.000 2.865 259 D HA 0.075 4.725 4.640 0.016 0.000 0.343 259 D C 0.296 176.559 176.300 -0.062 0.000 1.372 259 D CA 0.070 54.039 54.000 -0.051 0.000 0.862 259 D CB -0.338 40.433 40.800 -0.049 0.000 1.425 259 D HN 0.429 nan 8.370 nan 0.000 0.501 260 Y N -0.662 119.618 120.300 -0.034 0.000 2.200 260 Y HA -0.073 4.486 4.550 0.016 0.000 0.290 260 Y C 2.346 178.223 175.900 -0.038 0.000 1.137 260 Y CA 2.476 60.550 58.100 -0.044 0.000 1.163 260 Y CB -1.567 36.866 38.460 -0.044 0.000 0.988 260 Y HN 0.498 nan 8.280 nan 0.000 0.518 261 T N -0.871 113.129 114.554 -0.924 0.000 2.665 261 T HA -0.322 4.038 4.350 0.016 0.000 0.268 261 T C 1.892 176.458 174.700 -0.223 0.000 1.035 261 T CA 2.069 63.871 62.100 -0.496 0.000 1.151 261 T CB -0.631 68.007 68.868 -0.383 0.000 0.862 261 T HN 0.530 nan 8.240 nan 0.000 0.438 262 K N 0.740 121.026 120.400 -0.190 0.000 2.026 262 K HA -0.152 4.177 4.320 0.016 0.000 0.208 262 K C 2.740 179.278 176.600 -0.103 0.000 1.048 262 K CA 1.988 58.198 56.287 -0.129 0.000 0.929 262 K CB -0.692 31.674 32.500 -0.224 0.000 0.713 262 K HN 0.620 nan 8.250 nan 0.000 0.439 263 T N -0.511 113.986 114.554 -0.094 0.000 2.833 263 T HA -0.122 4.238 4.350 0.016 0.000 0.269 263 T C 1.898 176.541 174.700 -0.094 0.000 1.054 263 T CA 1.303 63.361 62.100 -0.070 0.000 1.135 263 T CB -0.311 68.534 68.868 -0.037 0.000 0.869 263 T HN 0.244 nan 8.240 nan 0.000 0.466 264 I N 0.408 120.907 120.570 -0.118 0.000 2.315 264 I HA -0.034 4.145 4.170 0.016 0.000 0.248 264 I C 2.608 178.522 176.117 -0.339 0.000 1.117 264 I CA 0.997 62.184 61.300 -0.188 0.000 1.404 264 I CB -0.276 37.634 38.000 -0.149 0.000 1.071 264 I HN 0.260 nan 8.210 nan 0.000 0.419 265 L N 0.197 121.206 121.223 -0.358 0.000 2.017 265 L HA -0.231 4.119 4.340 0.016 0.000 0.208 265 L C 2.492 179.182 176.870 -0.299 0.000 1.073 265 L CA 1.647 56.209 54.840 -0.463 0.000 0.745 265 L CB -0.448 41.433 42.059 -0.295 0.000 0.894 265 L HN 0.296 nan 8.230 nan 0.000 0.432 266 E N -0.461 119.655 120.200 -0.140 0.000 2.150 266 E HA -0.265 4.094 4.350 0.016 0.000 0.193 266 E C 1.913 178.445 176.600 -0.115 0.000 0.985 266 E CA 1.100 57.450 56.400 -0.084 0.000 0.814 266 E CB -0.004 29.690 29.700 -0.011 0.000 0.752 266 E HN 0.531 nan 8.360 nan 0.000 0.466 267 E N 1.402 121.523 120.200 -0.133 0.000 2.051 267 E HA -0.191 4.168 4.350 0.016 0.000 0.192 267 E C 1.831 178.346 176.600 -0.141 0.000 0.991 267 E CA 0.984 57.314 56.400 -0.117 0.000 0.799 267 E CB -0.079 29.558 29.700 -0.104 0.000 0.748 267 E HN 0.228 nan 8.360 nan 0.000 0.449 268 L N 0.104 121.201 121.223 -0.210 0.000 2.591 268 L HA 0.348 4.698 4.340 0.016 0.000 0.228 268 L C 0.967 177.709 176.870 -0.214 0.000 1.133 268 L CA 0.160 54.874 54.840 -0.211 0.000 0.880 268 L CB 0.502 42.396 42.059 -0.276 0.000 1.033 268 L HN 0.264 nan 8.230 nan 0.000 0.450 269 G N -0.445 108.223 108.800 -0.220 0.000 2.430 269 G HA2 0.291 4.260 3.960 0.016 0.000 0.300 269 G HA3 0.291 4.260 3.960 0.016 0.000 0.300 269 G C -1.592 173.203 174.900 -0.176 0.000 1.330 269 G CA -0.635 44.345 45.100 -0.200 0.000 0.813 269 G HN -0.061 nan 8.290 nan 0.000 0.487 270 E N 0.561 120.665 120.200 -0.160 0.000 1.986 270 E HA 0.433 4.793 4.350 0.016 0.000 0.264 270 E C -0.868 175.623 176.600 -0.182 0.000 1.023 270 E CA -0.412 55.913 56.400 -0.125 0.000 0.834 270 E CB 1.354 31.010 29.700 -0.073 0.000 1.111 270 E HN 0.294 nan 8.360 nan 0.000 0.417 271 I N 2.084 122.507 120.570 -0.246 0.000 2.382 271 I HA 0.284 4.464 4.170 0.016 0.000 0.285 271 I C 0.011 175.777 176.117 -0.585 0.000 1.007 271 I CA -0.495 60.539 61.300 -0.442 0.000 1.142 271 I CB 1.720 39.384 38.000 -0.559 0.000 1.289 271 I HN 0.441 nan 8.210 nan 0.000 0.453 272 A N 6.305 128.816 122.820 -0.514 0.000 2.388 272 A HA 0.593 4.923 4.320 0.016 0.000 0.257 272 A C -0.710 176.436 177.584 -0.730 0.000 1.095 272 A CA 0.065 51.841 52.037 -0.436 0.000 0.791 272 A CB -0.035 18.803 19.000 -0.270 0.000 1.029 272 A HN 0.536 nan 8.150 nan 0.000 0.489 273 F N 2.747 122.625 119.950 -0.121 0.000 2.307 273 F HA 0.289 4.825 4.527 0.016 0.000 0.369 273 F C -0.302 175.595 175.800 0.161 0.000 1.076 273 F CA -0.388 57.589 58.000 -0.038 0.000 1.149 273 F CB 0.671 39.677 39.000 0.011 0.000 1.410 273 F HN 0.539 nan 8.300 nan 0.000 0.481 274 W N 3.040 124.481 121.300 0.234 0.000 2.237 274 W HA 0.433 5.103 4.660 0.016 0.000 0.335 274 W C 0.005 176.647 176.519 0.206 0.000 1.230 274 W CA -1.346 56.125 57.345 0.209 0.000 1.253 274 W CB 0.694 30.289 29.460 0.224 0.000 1.129 274 W HN 0.161 nan 8.180 nan 0.000 0.590 275 K N 2.826 123.461 120.400 0.393 0.000 2.376 275 K HA 0.492 4.822 4.320 0.016 0.000 0.257 275 K C -1.121 175.585 176.600 0.177 0.000 0.939 275 K CA -1.189 55.249 56.287 0.252 0.000 0.809 275 K CB 2.240 34.849 32.500 0.182 0.000 1.121 275 K HN 0.062 nan 8.250 nan 0.000 0.425 276 L N 1.431 122.747 121.223 0.156 0.000 2.346 276 L HA 0.372 4.722 4.340 0.016 0.000 0.276 276 L C 0.297 177.205 176.870 0.064 0.000 1.006 276 L CA -0.575 54.316 54.840 0.086 0.000 0.817 276 L CB 1.523 43.632 42.059 0.083 0.000 1.272 276 L HN 0.776 nan 8.230 nan 0.000 0.421 277 A N 5.674 128.512 122.820 0.029 0.000 3.063 277 A HA 0.505 4.834 4.320 0.016 0.000 0.263 277 A C 0.072 177.678 177.584 0.037 0.000 1.736 277 A CA -0.031 52.022 52.037 0.027 0.000 1.408 277 A CB -1.382 17.619 19.000 0.003 0.000 1.108 277 A HN 0.603 nan 8.150 nan 0.000 0.621 278 I N -3.118 117.491 120.570 0.065 0.000 3.174 278 I HA 0.790 4.970 4.170 0.016 0.000 0.313 278 I C -0.744 175.435 176.117 0.104 0.000 1.155 278 I CA -1.262 60.100 61.300 0.103 0.000 0.977 278 I CB 2.374 40.459 38.000 0.142 0.000 1.248 278 I HN 0.069 nan 8.210 nan 0.000 0.453 279 K N 2.891 123.371 120.400 0.132 0.000 2.543 279 K HA 0.548 4.877 4.320 0.016 0.000 0.255 279 K C -3.011 173.686 176.600 0.161 0.000 0.934 279 K CA -1.569 54.790 56.287 0.118 0.000 0.810 279 K CB 2.728 35.276 32.500 0.080 0.000 1.315 279 K HN 0.445 nan 8.250 nan 0.000 0.433 280 P HA 0.221 nan 4.420 nan 0.000 0.274 280 P C 0.292 177.663 177.300 0.117 0.000 1.260 280 P CA 0.602 63.775 63.100 0.121 0.000 0.793 280 P CB 0.584 32.360 31.700 0.127 0.000 1.048 281 G N -0.226 108.645 108.800 0.119 0.000 2.512 281 G HA2 -0.068 3.902 3.960 0.016 0.000 0.210 281 G HA3 -0.068 3.902 3.960 0.016 0.000 0.210 281 G C -0.030 174.942 174.900 0.120 0.000 1.295 281 G CA 0.615 45.788 45.100 0.122 0.000 0.934 281 G HN 0.885 nan 8.290 nan 0.000 0.554 282 K N -2.387 118.094 120.400 0.134 0.000 2.390 282 K HA -0.005 4.324 4.320 0.016 0.000 0.207 282 K C -2.633 174.090 176.600 0.204 0.000 2.732 282 K CA 0.713 57.087 56.287 0.145 0.000 1.329 282 K CB -0.817 31.759 32.500 0.128 0.000 2.972 282 K HN 0.692 nan 8.250 nan 0.000 0.314 283 P HA 0.354 nan 4.420 nan 0.000 0.278 283 P C -1.236 176.301 177.300 0.394 0.000 1.238 283 P CA 0.175 63.443 63.100 0.280 0.000 0.794 283 P CB 0.538 32.371 31.700 0.223 0.000 0.955 284 F N 0.881 120.954 119.950 0.205 0.000 2.654 284 F HA 0.594 5.130 4.527 0.016 0.000 0.314 284 F C -1.716 174.130 175.800 0.077 0.000 1.116 284 F CA -0.746 57.347 58.000 0.154 0.000 1.017 284 F CB 1.251 40.369 39.000 0.197 0.000 1.285 284 F HN 0.446 nan 8.300 nan 0.000 0.448 285 A N 5.256 127.677 122.820 -0.664 0.000 2.330 285 A HA 0.849 5.179 4.320 0.016 0.000 0.327 285 A C -2.097 174.911 177.584 -0.960 0.000 1.155 285 A CA -0.514 51.118 52.037 -0.675 0.000 0.803 285 A CB 0.938 19.761 19.000 -0.294 0.000 1.208 285 A HN 0.884 nan 8.150 nan 0.000 0.477 286 F N 1.309 120.669 119.950 -0.982 0.000 2.608 286 F HA 0.706 5.242 4.527 0.016 0.000 0.309 286 F C 0.075 175.624 175.800 -0.418 0.000 1.103 286 F CA 0.672 58.251 58.000 -0.702 0.000 0.954 286 F CB 1.859 40.400 39.000 -0.764 0.000 1.267 286 F HN 1.265 nan 8.300 nan 0.000 0.444 287 G N 3.950 112.105 108.800 -1.075 0.000 2.317 287 G HA2 0.239 4.209 3.960 0.016 0.000 0.293 287 G HA3 0.239 4.209 3.960 0.016 0.000 0.293 287 G C -2.261 172.439 174.900 -0.334 0.000 1.287 287 G CA -1.118 43.601 45.100 -0.635 0.000 0.850 287 G HN 0.630 nan 8.290 nan 0.000 0.515 288 K N 0.336 120.613 120.400 -0.205 0.000 2.183 288 K HA 0.652 4.981 4.320 0.016 0.000 0.274 288 K C -0.106 176.340 176.600 -0.256 0.000 1.009 288 K CA -0.421 55.682 56.287 -0.306 0.000 0.888 288 K CB 1.039 33.328 32.500 -0.350 0.000 1.078 288 K HN 0.382 nan 8.250 nan 0.000 0.459 289 L N 0.772 121.844 121.223 -0.252 0.000 2.578 289 L HA 0.261 4.611 4.340 0.016 0.000 0.259 289 L C 1.782 178.533 176.870 -0.198 0.000 1.082 289 L CA -0.526 54.209 54.840 -0.175 0.000 0.843 289 L CB 0.999 43.016 42.059 -0.070 0.000 1.535 289 L HN 0.650 nan 8.230 nan 0.000 0.510 290 S N 0.121 115.739 115.700 -0.137 0.000 2.356 290 S HA -0.083 4.397 4.470 0.016 0.000 0.223 290 S C 0.954 175.463 174.600 -0.151 0.000 1.032 290 S CA 1.364 59.487 58.200 -0.128 0.000 1.005 290 S CB -0.145 63.007 63.200 -0.080 0.000 0.867 290 S HN 0.581 nan 8.310 nan 0.000 0.449 291 N N 0.513 119.132 118.700 -0.136 0.000 2.241 291 N HA 0.181 4.931 4.740 0.016 0.000 0.238 291 N C -0.676 174.735 175.510 -0.165 0.000 1.244 291 N CA 0.134 53.103 53.050 -0.135 0.000 0.880 291 N CB 1.174 39.618 38.487 -0.070 0.000 1.179 291 N HN 0.409 nan 8.380 nan 0.000 0.513 292 S N -0.973 114.587 115.700 -0.233 0.000 2.588 292 S HA 0.579 5.059 4.470 0.016 0.000 0.269 292 S C -1.732 172.678 174.600 -0.317 0.000 1.157 292 S CA -0.930 57.149 58.200 -0.202 0.000 0.824 292 S CB 1.262 64.453 63.200 -0.015 0.000 1.126 292 S HN 0.175 nan 8.310 nan 0.000 0.464 293 W N 1.008 122.298 121.300 -0.016 0.000 2.438 293 W HA 0.684 5.353 4.660 0.016 0.000 0.324 293 W C -0.467 176.028 176.519 -0.040 0.000 1.119 293 W CA -0.643 56.649 57.345 -0.089 0.000 1.221 293 W CB 1.030 30.457 29.460 -0.055 0.000 1.253 293 W HN 0.628 nan 8.180 nan 0.000 0.555 294 F N 3.066 122.988 119.950 -0.046 0.000 2.469 294 F HA 0.667 5.203 4.527 0.016 0.000 0.332 294 F C -0.673 175.044 175.800 -0.139 0.000 1.103 294 F CA -1.247 56.700 58.000 -0.088 0.000 0.979 294 F CB 0.787 39.712 39.000 -0.125 0.000 1.137 294 F HN 0.210 nan 8.300 nan 0.000 0.463 295 C N 4.152 122.784 119.300 -1.113 0.000 2.397 295 C HA 0.781 5.251 4.460 0.016 0.000 0.325 295 C C 0.247 174.482 174.990 -1.258 0.000 1.201 295 C CA -0.939 57.557 59.018 -0.870 0.000 1.377 295 C CB 0.653 28.286 27.740 -0.179 0.000 2.038 295 C HN 1.082 nan 8.230 nan 0.000 0.457 296 G N 2.971 111.156 108.800 -1.026 0.000 2.461 296 G HA2 0.729 4.699 3.960 0.016 0.000 0.323 296 G HA3 0.729 4.699 3.960 0.016 0.000 0.323 296 G C -1.184 173.617 174.900 -0.164 0.000 1.229 296 G CA -0.338 44.482 45.100 -0.467 0.000 0.941 296 G HN 0.668 nan 8.290 nan 0.000 0.477 297 L N 3.023 124.258 121.223 0.020 0.000 2.342 297 L HA 0.533 4.882 4.340 0.016 0.000 0.271 297 L C -1.838 175.125 176.870 0.155 0.000 1.008 297 L CA -2.136 52.803 54.840 0.166 0.000 0.818 297 L CB 2.883 45.041 42.059 0.164 0.000 1.296 297 L HN 0.357 nan 8.230 nan 0.000 0.427 298 P HA 0.063 nan 4.420 nan 0.000 0.274 298 P C 0.291 177.673 177.300 0.135 0.000 1.246 298 P CA -0.286 62.909 63.100 0.158 0.000 0.795 298 P CB 0.951 32.752 31.700 0.169 0.000 1.006 299 G N 0.666 109.538 108.800 0.120 0.000 2.551 299 G HA2 -0.120 3.850 3.960 0.016 0.000 0.216 299 G HA3 -0.120 3.850 3.960 0.016 0.000 0.216 299 G C 0.707 175.674 174.900 0.112 0.000 1.137 299 G CA 0.080 45.243 45.100 0.106 0.000 0.798 299 G HN 0.641 nan 8.290 nan 0.000 0.536 300 N N 0.996 119.771 118.700 0.126 0.000 2.468 300 N HA 0.205 4.955 4.740 0.016 0.000 0.265 300 N C -1.299 174.315 175.510 0.173 0.000 1.199 300 N CA -1.177 51.958 53.050 0.141 0.000 0.928 300 N CB 1.621 40.194 38.487 0.144 0.000 1.059 300 N HN -0.155 nan 8.380 nan 0.000 0.467 301 P HA -0.173 nan 4.420 nan 0.000 0.216 301 P C 1.132 178.672 177.300 0.400 0.000 1.150 301 P CA 0.717 63.968 63.100 0.252 0.000 0.837 301 P CB 0.238 32.067 31.700 0.215 0.000 0.786 302 V N -0.279 119.872 119.914 0.396 0.000 2.307 302 V HA -0.208 3.921 4.120 0.016 0.000 0.245 302 V C 2.332 178.593 176.094 0.278 0.000 1.045 302 V CA 2.378 64.902 62.300 0.373 0.000 1.024 302 V CB -1.429 30.546 31.823 0.252 0.000 0.651 302 V HN 0.154 nan 8.190 nan 0.000 0.449 303 S N 0.301 116.131 115.700 0.217 0.000 2.402 303 S HA -0.104 4.376 4.470 0.016 0.000 0.229 303 S C 2.148 176.851 174.600 0.171 0.000 1.021 303 S CA 1.281 59.585 58.200 0.174 0.000 0.974 303 S CB -0.382 62.914 63.200 0.159 0.000 0.800 303 S HN 0.640 nan 8.310 nan 0.000 0.484 304 A N 1.474 124.407 122.820 0.189 0.000 1.872 304 A HA -0.039 4.291 4.320 0.016 0.000 0.214 304 A C 2.336 180.040 177.584 0.201 0.000 1.187 304 A CA 1.752 53.900 52.037 0.185 0.000 0.614 304 A CB -1.264 17.831 19.000 0.159 0.000 0.826 304 A HN 0.434 nan 8.150 nan 0.000 0.442 305 T N 0.549 115.216 114.554 0.189 0.000 2.674 305 T HA -0.121 4.239 4.350 0.016 0.000 0.265 305 T C 1.882 176.704 174.700 0.202 0.000 1.039 305 T CA 1.328 63.526 62.100 0.162 0.000 1.150 305 T CB -0.375 68.497 68.868 0.008 0.000 0.864 305 T HN 0.302 nan 8.240 nan 0.000 0.427 306 L N 1.132 122.449 121.223 0.158 0.000 2.042 306 L HA -0.146 4.204 4.340 0.016 0.000 0.210 306 L C 2.292 179.150 176.870 -0.020 0.000 1.076 306 L CA 2.026 56.901 54.840 0.058 0.000 0.749 306 L CB -1.419 40.659 42.059 0.032 0.000 0.893 306 L HN 0.323 nan 8.230 nan 0.000 0.432 307 T N -0.140 114.427 114.554 0.022 0.000 2.777 307 T HA -0.217 4.143 4.350 0.016 0.000 0.266 307 T C 1.595 176.262 174.700 -0.054 0.000 1.040 307 T CA 1.548 63.606 62.100 -0.068 0.000 1.141 307 T CB -0.526 68.351 68.868 0.016 0.000 0.868 307 T HN 0.402 nan 8.240 nan 0.000 0.444 308 F N 0.830 120.773 119.950 -0.011 0.000 2.069 308 F HA -0.197 4.340 4.527 0.016 0.000 0.298 308 F C 2.184 177.968 175.800 -0.025 0.000 1.113 308 F CA 1.298 59.296 58.000 -0.003 0.000 1.214 308 F CB -0.473 38.545 39.000 0.029 0.000 0.978 308 F HN 0.175 nan 8.300 nan 0.000 0.474 309 Y N 0.502 120.853 120.300 0.085 0.000 2.242 309 Y HA -0.211 4.349 4.550 0.016 0.000 0.291 309 Y C 2.337 178.106 175.900 -0.218 0.000 1.137 309 Y CA 1.739 59.841 58.100 0.003 0.000 1.181 309 Y CB -0.192 38.352 38.460 0.140 0.000 0.989 309 Y HN 0.112 nan 8.280 nan 0.000 0.527 310 Q N -0.626 119.102 119.800 -0.119 0.000 2.302 310 Q HA 0.077 4.426 4.340 0.016 0.000 0.202 310 Q C 1.919 177.729 176.000 -0.316 0.000 0.936 310 Q CA 0.910 56.552 55.803 -0.269 0.000 0.886 310 Q CB 0.600 29.048 28.738 -0.482 0.000 0.986 310 Q HN 0.535 nan 8.270 nan 0.000 0.487 311 L N -1.342 119.652 121.223 -0.381 0.000 2.515 311 L HA 0.075 4.425 4.340 0.016 0.000 0.202 311 L C 2.054 178.682 176.870 -0.403 0.000 1.056 311 L CA 0.239 54.825 54.840 -0.424 0.000 0.847 311 L CB 0.073 41.743 42.059 -0.648 0.000 1.131 311 L HN -0.120 nan 8.230 nan 0.000 0.484 312 V N -0.148 119.472 119.914 -0.491 0.000 2.407 312 V HA -0.230 3.900 4.120 0.016 0.000 0.245 312 V C 2.284 178.000 176.094 -0.631 0.000 1.041 312 V CA 1.554 63.531 62.300 -0.538 0.000 1.040 312 V CB -0.450 30.956 31.823 -0.695 0.000 0.671 312 V HN 0.440 nan 8.190 nan 0.000 0.455 313 Q N 0.624 119.938 119.800 -0.810 0.000 1.998 313 Q HA -0.222 4.128 4.340 0.016 0.000 0.209 313 Q C -0.053 175.738 176.000 -0.348 0.000 1.002 313 Q CA 3.035 58.506 55.803 -0.554 0.000 0.858 313 Q CB -1.068 27.335 28.738 -0.557 0.000 0.932 313 Q HN 0.527 nan 8.270 nan 0.000 0.416 314 P HA -0.169 nan 4.420 nan 0.000 0.217 314 P C 1.482 178.661 177.300 -0.202 0.000 1.150 314 P CA 0.948 63.912 63.100 -0.227 0.000 0.832 314 P CB -0.194 31.380 31.700 -0.210 0.000 0.787 315 L N -0.403 120.684 121.223 -0.227 0.000 2.042 315 L HA -0.150 4.200 4.340 0.016 0.000 0.210 315 L C 2.456 179.237 176.870 -0.149 0.000 1.076 315 L CA 1.807 56.529 54.840 -0.197 0.000 0.749 315 L CB -1.369 40.576 42.059 -0.191 0.000 0.893 315 L HN -0.179 nan 8.230 nan 0.000 0.432 316 L N -0.916 120.216 121.223 -0.153 0.000 2.156 316 L HA -0.092 4.257 4.340 0.016 0.000 0.208 316 L C 2.672 179.492 176.870 -0.084 0.000 1.095 316 L CA 0.852 55.633 54.840 -0.097 0.000 0.770 316 L CB -0.955 41.046 42.059 -0.097 0.000 0.914 316 L HN 0.369 nan 8.230 nan 0.000 0.439 317 A N 0.383 123.136 122.820 -0.111 0.000 1.858 317 A HA -0.260 4.070 4.320 0.016 0.000 0.216 317 A C 2.421 179.963 177.584 -0.069 0.000 1.190 317 A CA 2.012 53.996 52.037 -0.088 0.000 0.617 317 A CB -0.443 18.495 19.000 -0.104 0.000 0.827 317 A HN 0.298 nan 8.150 nan 0.000 0.443 318 K N -0.506 119.846 120.400 -0.081 0.000 2.026 318 K HA -0.033 4.297 4.320 0.016 0.000 0.208 318 K C 1.970 178.548 176.600 -0.037 0.000 1.048 318 K CA 1.181 57.431 56.287 -0.062 0.000 0.929 318 K CB -0.303 32.149 32.500 -0.080 0.000 0.713 318 K HN 0.455 nan 8.250 nan 0.000 0.439 319 L N 1.224 122.425 121.223 -0.036 0.000 2.081 319 L HA -0.214 4.136 4.340 0.016 0.000 0.212 319 L C 2.437 179.317 176.870 0.016 0.000 1.080 319 L CA 1.882 56.727 54.840 0.008 0.000 0.754 319 L CB -0.494 41.580 42.059 0.024 0.000 0.893 319 L HN 0.408 nan 8.230 nan 0.000 0.433 320 S N -1.247 114.451 115.700 -0.003 0.000 2.474 320 S HA -0.016 4.463 4.470 0.016 0.000 0.235 320 S C 1.538 176.136 174.600 -0.004 0.000 0.997 320 S CA 0.791 58.990 58.200 -0.002 0.000 0.949 320 S CB 0.262 63.453 63.200 -0.015 0.000 0.766 320 S HN 0.616 nan 8.310 nan 0.000 0.517 321 G N 1.091 109.887 108.800 -0.007 0.000 2.195 321 G HA2 -0.242 3.728 3.960 0.016 0.000 0.224 321 G HA3 -0.242 3.728 3.960 0.016 0.000 0.224 321 G C -0.074 174.816 174.900 -0.016 0.000 0.990 321 G CA -0.076 45.021 45.100 -0.006 0.000 0.639 321 G HN 0.616 nan 8.290 nan 0.000 0.514 322 N N 1.796 120.481 118.700 -0.026 0.000 2.434 322 N HA 0.271 5.021 4.740 0.016 0.000 0.268 322 N C 1.566 177.057 175.510 -0.031 0.000 1.256 322 N CA 1.035 54.064 53.050 -0.035 0.000 0.914 322 N CB 0.888 39.349 38.487 -0.044 0.000 1.088 322 N HN 0.478 nan 8.380 nan 0.000 0.478 323 T N 0.268 114.807 114.554 -0.026 0.000 3.235 323 T HA 0.250 4.610 4.350 0.016 0.000 0.251 323 T C 0.708 175.394 174.700 -0.023 0.000 1.060 323 T CA -0.472 61.616 62.100 -0.021 0.000 0.949 323 T CB -0.142 68.720 68.868 -0.011 0.000 1.020 323 T HN 0.446 nan 8.240 nan 0.000 0.564 324 A N 1.330 124.132 122.820 -0.030 0.000 2.981 324 A HA 0.448 4.778 4.320 0.016 0.000 0.280 324 A C 0.951 178.516 177.584 -0.032 0.000 1.743 324 A CA -0.467 51.553 52.037 -0.029 0.000 1.430 324 A CB -0.684 18.295 19.000 -0.034 0.000 1.085 324 A HN 0.348 nan 8.150 nan 0.000 0.597 325 S N 1.657 117.341 115.700 -0.027 0.000 3.911 325 S HA 0.385 4.865 4.470 0.016 0.000 0.188 325 S C 0.722 175.305 174.600 -0.028 0.000 1.147 325 S CA 0.736 58.919 58.200 -0.030 0.000 0.961 325 S CB -0.622 62.564 63.200 -0.023 0.000 1.582 325 S HN 1.181 nan 8.310 nan 0.000 0.458 326 G N 1.245 110.025 108.800 -0.034 0.000 2.655 326 G HA2 0.449 4.418 3.960 0.016 0.000 0.296 326 G HA3 0.449 4.418 3.960 0.016 0.000 0.296 326 G C -1.402 173.478 174.900 -0.032 0.000 1.485 326 G CA -1.085 44.000 45.100 -0.026 0.000 0.869 326 G HN 0.314 nan 8.290 nan 0.000 0.540 327 L N 1.813 123.023 121.223 -0.021 0.000 2.397 327 L HA 0.432 4.782 4.340 0.016 0.000 0.271 327 L C -1.506 175.387 176.870 0.040 0.000 1.148 327 L CA -1.552 53.285 54.840 -0.004 0.000 0.825 327 L CB -0.348 41.722 42.059 0.018 0.000 1.117 327 L HN 0.313 nan 8.230 nan 0.000 0.456 328 P HA 0.015 nan 4.420 nan 0.000 0.261 328 P C -0.482 176.893 177.300 0.126 0.000 1.165 328 P CA -0.045 63.121 63.100 0.111 0.000 0.759 328 P CB 0.319 32.129 31.700 0.183 0.000 0.772 329 A N 4.756 127.635 122.820 0.099 0.000 2.371 329 A HA 0.301 4.630 4.320 0.016 0.000 0.257 329 A C 0.561 178.205 177.584 0.099 0.000 1.089 329 A CA -0.343 51.743 52.037 0.082 0.000 0.794 329 A CB 0.212 19.245 19.000 0.056 0.000 1.029 329 A HN 0.528 nan 8.150 nan 0.000 0.488 330 R N 0.413 120.965 120.500 0.085 0.000 2.486 330 R HA 0.451 4.801 4.340 0.016 0.000 0.286 330 R C -0.322 176.015 176.300 0.063 0.000 0.999 330 R CA -0.428 55.725 56.100 0.088 0.000 0.993 330 R CB 1.281 31.629 30.300 0.081 0.000 1.084 330 R HN 0.912 nan 8.270 nan 0.000 0.487 331 Q N 1.753 121.592 119.800 0.066 0.000 2.394 331 Q HA 0.424 4.774 4.340 0.016 0.000 0.273 331 Q C -0.919 175.124 176.000 0.071 0.000 1.089 331 Q CA -1.061 54.776 55.803 0.056 0.000 0.812 331 Q CB 2.353 31.126 28.738 0.058 0.000 1.353 331 Q HN 0.364 nan 8.270 nan 0.000 0.438 332 R N 1.289 121.828 120.500 0.066 0.000 2.298 332 R HA 0.544 4.894 4.340 0.016 0.000 0.310 332 R C -1.099 175.368 176.300 0.280 0.000 1.068 332 R CA -0.099 56.077 56.100 0.126 0.000 0.957 332 R CB 0.955 31.246 30.300 -0.015 0.000 1.003 332 R HN 0.555 nan 8.270 nan 0.000 0.454 333 V N 3.662 123.795 119.914 0.364 0.000 3.188 333 V HA 0.411 4.540 4.120 0.016 0.000 0.305 333 V C -0.461 175.714 176.094 0.135 0.000 1.232 333 V CA -0.992 61.481 62.300 0.288 0.000 1.043 333 V CB 2.506 34.398 31.823 0.116 0.000 1.068 333 V HN 0.752 nan 8.190 nan 0.000 0.439 334 R N 0.516 120.907 120.500 -0.183 0.000 2.459 334 R HA 0.593 4.943 4.340 0.016 0.000 0.281 334 R C -0.549 175.638 176.300 -0.188 0.000 1.050 334 R CA -0.373 55.505 56.100 -0.370 0.000 1.055 334 R CB 1.347 31.307 30.300 -0.567 0.000 1.045 334 R HN 0.792 nan 8.270 nan 0.000 0.495 335 T N 1.272 115.725 114.554 -0.167 0.000 2.856 335 T HA 0.235 4.595 4.350 0.016 0.000 0.292 335 T C 0.800 175.428 174.700 -0.121 0.000 0.980 335 T CA -0.516 61.516 62.100 -0.114 0.000 1.091 335 T CB 1.714 70.529 68.868 -0.089 0.000 0.936 335 T HN 0.714 nan 8.240 nan 0.000 0.503 336 A N 2.316 125.078 122.820 -0.097 0.000 2.348 336 A HA 0.466 4.796 4.320 0.016 0.000 0.224 336 A C 1.036 178.576 177.584 -0.072 0.000 1.227 336 A CA -0.202 51.783 52.037 -0.087 0.000 0.885 336 A CB 0.294 19.248 19.000 -0.077 0.000 0.933 336 A HN 0.611 nan 8.150 nan 0.000 0.506 337 S N 0.023 115.681 115.700 -0.070 0.000 2.568 337 S HA 0.485 4.964 4.470 0.016 0.000 0.302 337 S C -0.151 174.413 174.600 -0.059 0.000 1.082 337 S CA -0.750 57.413 58.200 -0.060 0.000 1.009 337 S CB 1.459 64.623 63.200 -0.059 0.000 1.069 337 S HN 0.429 nan 8.310 nan 0.000 0.500 338 R N 2.443 122.912 120.500 -0.052 0.000 2.347 338 R HA 0.280 4.629 4.340 0.016 0.000 0.304 338 R C -1.332 174.938 176.300 -0.051 0.000 1.072 338 R CA -0.078 55.992 56.100 -0.049 0.000 0.980 338 R CB -0.506 29.768 30.300 -0.043 0.000 0.986 338 R HN 0.589 nan 8.270 nan 0.000 0.448 339 L N 5.031 126.224 121.223 -0.049 0.000 2.307 339 L HA 0.461 4.810 4.340 0.016 0.000 0.284 339 L C 0.297 177.138 176.870 -0.048 0.000 1.023 339 L CA -0.730 54.080 54.840 -0.050 0.000 0.810 339 L CB 1.580 43.611 42.059 -0.046 0.000 1.231 339 L HN 0.355 nan 8.230 nan 0.000 0.423 340 K N 3.101 123.467 120.400 -0.057 0.000 2.258 340 K HA 0.481 4.810 4.320 0.016 0.000 0.284 340 K C -0.566 176.006 176.600 -0.047 0.000 1.051 340 K CA -0.537 55.718 56.287 -0.053 0.000 0.923 340 K CB 1.184 33.642 32.500 -0.069 0.000 1.046 340 K HN 0.281 nan 8.250 nan 0.000 0.474 341 K N 1.448 121.826 120.400 -0.036 0.000 2.571 341 K HA 0.199 4.529 4.320 0.016 0.000 0.252 341 K C -1.557 175.030 176.600 -0.022 0.000 0.956 341 K CA -0.299 55.970 56.287 -0.030 0.000 0.822 341 K CB 1.658 34.138 32.500 -0.034 0.000 1.286 341 K HN 0.382 nan 8.250 nan 0.000 0.439 342 T N 6.436 120.981 114.554 -0.016 0.000 2.767 342 T HA 0.462 4.822 4.350 0.016 0.000 0.288 342 T C -2.543 172.151 174.700 -0.010 0.000 0.963 342 T CA -1.412 60.682 62.100 -0.010 0.000 1.019 342 T CB 1.244 70.111 68.868 -0.002 0.000 0.923 342 T HN 0.433 nan 8.240 nan 0.000 0.468 343 P HA 0.352 nan 4.420 nan 0.000 0.269 343 P C 0.998 178.294 177.300 -0.006 0.000 1.209 343 P CA 0.454 63.547 63.100 -0.011 0.000 0.776 343 P CB 0.575 32.269 31.700 -0.010 0.000 0.876 344 G N 1.645 110.441 108.800 -0.008 0.000 2.428 344 G HA2 -0.134 3.836 3.960 0.016 0.000 0.199 344 G HA3 -0.134 3.836 3.960 0.016 0.000 0.199 344 G C 0.028 174.927 174.900 -0.001 0.000 1.005 344 G CA -0.489 44.610 45.100 -0.002 0.000 0.671 344 G HN 0.557 nan 8.290 nan 0.000 0.485 345 R N -0.440 120.058 120.500 -0.003 0.000 2.807 345 R HA 0.658 5.008 4.340 0.016 0.000 0.276 345 R C -1.203 175.081 176.300 -0.026 0.000 0.979 345 R CA -1.001 55.099 56.100 -0.000 0.000 0.928 345 R CB 2.296 32.609 30.300 0.021 0.000 1.191 345 R HN 0.165 nan 8.270 nan 0.000 0.471 346 L N 2.120 123.321 121.223 -0.036 0.000 2.315 346 L HA 0.176 4.526 4.340 0.016 0.000 0.283 346 L C -0.620 176.177 176.870 -0.121 0.000 1.089 346 L CA 0.245 55.016 54.840 -0.114 0.000 0.833 346 L CB 0.446 42.430 42.059 -0.125 0.000 1.170 346 L HN 0.442 nan 8.230 nan 0.000 0.442 347 D N 4.536 124.835 120.400 -0.168 0.000 2.373 347 D HA 0.173 4.823 4.640 0.016 0.000 0.227 347 D C -0.807 175.395 176.300 -0.165 0.000 1.091 347 D CA -0.146 53.805 54.000 -0.082 0.000 0.840 347 D CB 0.367 41.143 40.800 -0.041 0.000 1.060 347 D HN 0.320 nan 8.370 nan 0.000 0.502 348 F N 3.267 123.208 119.950 -0.015 0.000 2.626 348 F HA 0.166 4.703 4.527 0.016 0.000 0.353 348 F C 1.371 177.245 175.800 0.124 0.000 1.230 348 F CA -0.349 57.652 58.000 0.001 0.000 1.298 348 F CB 0.041 38.916 39.000 -0.208 0.000 1.670 348 F HN 0.141 nan 8.300 nan 0.000 0.633 349 Q N 1.231 121.142 119.800 0.185 0.000 2.443 349 Q HA 0.344 4.694 4.340 0.016 0.000 0.232 349 Q C 0.035 176.135 176.000 0.166 0.000 1.026 349 Q CA -0.426 55.451 55.803 0.124 0.000 0.924 349 Q CB 0.894 29.647 28.738 0.025 0.000 1.256 349 Q HN 0.371 nan 8.270 nan 0.000 0.519 350 R N -0.293 120.206 120.500 -0.002 0.000 2.460 350 R HA 0.659 5.009 4.340 0.016 0.000 0.303 350 R C -0.332 175.868 176.300 -0.166 0.000 0.968 350 R CA -0.118 55.904 56.100 -0.130 0.000 0.889 350 R CB 1.811 31.946 30.300 -0.275 0.000 1.123 350 R HN 0.739 nan 8.270 nan 0.000 0.455 351 G N -0.190 108.457 108.800 -0.254 0.000 2.733 351 G HA2 0.565 4.534 3.960 0.016 0.000 0.288 351 G HA3 0.565 4.534 3.960 0.016 0.000 0.288 351 G C -1.588 173.144 174.900 -0.280 0.000 1.373 351 G CA -0.580 44.390 45.100 -0.218 0.000 0.895 351 G HN 0.333 nan 8.290 nan 0.000 0.479 352 V N 1.029 120.826 119.914 -0.194 0.000 2.357 352 V HA 0.335 4.464 4.120 0.016 0.000 0.281 352 V C -0.561 175.452 176.094 -0.134 0.000 1.015 352 V CA -0.610 61.587 62.300 -0.172 0.000 0.827 352 V CB 1.049 32.800 31.823 -0.120 0.000 1.018 352 V HN 0.632 nan 8.190 nan 0.000 0.432 353 L N 5.967 127.104 121.223 -0.143 0.000 2.313 353 L HA 0.568 4.917 4.340 0.016 0.000 0.282 353 L C 0.044 176.872 176.870 -0.070 0.000 1.092 353 L CA 0.773 55.557 54.840 -0.095 0.000 0.831 353 L CB 0.804 42.807 42.059 -0.093 0.000 1.159 353 L HN 0.889 nan 8.230 nan 0.000 0.442 354 Q N 4.908 124.676 119.800 -0.053 0.000 2.435 354 Q HA 0.472 4.821 4.340 0.016 0.000 0.282 354 Q C -1.261 174.721 176.000 -0.031 0.000 1.020 354 Q CA -1.029 54.750 55.803 -0.041 0.000 0.820 354 Q CB 1.421 30.132 28.738 -0.045 0.000 1.436 354 Q HN 0.587 nan 8.270 nan 0.000 0.395 355 R N 1.905 122.391 120.500 -0.022 0.000 2.389 355 R HA 0.202 4.551 4.340 0.016 0.000 0.295 355 R C -0.026 176.262 176.300 -0.021 0.000 1.075 355 R CA -0.092 55.998 56.100 -0.016 0.000 1.005 355 R CB 0.450 30.744 30.300 -0.010 0.000 0.987 355 R HN 0.723 nan 8.270 nan 0.000 0.452 356 N N 1.759 120.445 118.700 -0.023 0.000 2.491 356 N HA 0.174 4.923 4.740 0.016 0.000 0.279 356 N C 0.778 176.275 175.510 -0.021 0.000 1.236 356 N CA -0.163 52.871 53.050 -0.027 0.000 0.982 356 N CB 0.249 38.714 38.487 -0.037 0.000 1.194 356 N HN 0.419 nan 8.380 nan 0.000 0.582 357 A N -0.033 122.774 122.820 -0.022 0.000 1.929 357 A HA -0.298 4.032 4.320 0.016 0.000 0.221 357 A C 1.220 178.795 177.584 -0.013 0.000 1.211 357 A CA 2.519 54.546 52.037 -0.018 0.000 0.657 357 A CB -1.224 17.764 19.000 -0.020 0.000 0.827 357 A HN 0.797 nan 8.150 nan 0.000 0.462 358 D N -2.235 118.156 120.400 -0.015 0.000 2.349 358 D HA 0.344 4.994 4.640 0.016 0.000 0.224 358 D C 1.363 177.661 176.300 -0.003 0.000 1.029 358 D CA 1.319 55.314 54.000 -0.009 0.000 0.879 358 D CB 0.130 40.924 40.800 -0.010 0.000 0.906 358 D HN 0.737 nan 8.370 nan 0.000 0.528 359 G N 0.533 109.331 108.800 -0.005 0.000 2.194 359 G HA2 -0.258 3.712 3.960 0.016 0.000 0.236 359 G HA3 -0.258 3.712 3.960 0.016 0.000 0.236 359 G C 0.123 175.025 174.900 0.004 0.000 0.987 359 G CA 0.085 45.185 45.100 0.000 0.000 0.635 359 G HN 0.463 nan 8.290 nan 0.000 0.520 360 E N 0.542 120.743 120.200 0.002 0.000 2.318 360 E HA 0.648 5.008 4.350 0.016 0.000 0.265 360 E C -0.405 176.194 176.600 -0.001 0.000 1.069 360 E CA -1.070 55.335 56.400 0.009 0.000 0.893 360 E CB 1.582 31.290 29.700 0.014 0.000 1.076 360 E HN 0.054 nan 8.360 nan 0.000 0.414 361 L N 2.354 123.584 121.223 0.011 0.000 2.360 361 L HA 0.120 4.470 4.340 0.016 0.000 0.276 361 L C 0.283 177.146 176.870 -0.012 0.000 1.121 361 L CA 0.564 55.405 54.840 0.002 0.000 0.845 361 L CB 0.219 42.290 42.059 0.019 0.000 1.143 361 L HN 0.700 nan 8.230 nan 0.000 0.452 362 E N 3.387 123.565 120.200 -0.036 0.000 2.359 362 E HA 0.771 5.130 4.350 0.016 0.000 0.266 362 E C -1.687 174.878 176.600 -0.058 0.000 0.920 362 E CA -0.948 55.416 56.400 -0.060 0.000 0.788 362 E CB 2.074 31.727 29.700 -0.078 0.000 1.279 362 E HN 0.182 nan 8.360 nan 0.000 0.438 363 V N 0.989 120.863 119.914 -0.066 0.000 2.680 363 V HA 0.496 4.625 4.120 0.016 0.000 0.309 363 V C -0.341 175.708 176.094 -0.075 0.000 1.052 363 V CA -0.719 61.539 62.300 -0.070 0.000 0.908 363 V CB 1.719 33.505 31.823 -0.061 0.000 1.001 363 V HN 0.830 nan 8.190 nan 0.000 0.431 364 T N 1.654 116.159 114.554 -0.081 0.000 2.912 364 T HA 0.423 4.782 4.350 0.016 0.000 0.288 364 T C 0.028 174.678 174.700 -0.084 0.000 1.030 364 T CA -0.303 61.751 62.100 -0.076 0.000 1.020 364 T CB 1.812 70.638 68.868 -0.071 0.000 1.056 364 T HN 0.839 nan 8.240 nan 0.000 0.480 365 T N 0.848 115.358 114.554 -0.074 0.000 2.898 365 T HA 0.190 4.550 4.350 0.016 0.000 0.301 365 T C 1.679 176.331 174.700 -0.079 0.000 1.049 365 T CA 0.140 62.194 62.100 -0.077 0.000 1.095 365 T CB 0.431 69.259 68.868 -0.066 0.000 0.976 365 T HN 0.789 nan 8.240 nan 0.000 0.539 366 T N 0.849 115.347 114.554 -0.092 0.000 3.088 366 T HA 0.462 4.822 4.350 0.016 0.000 0.259 366 T C 1.213 175.881 174.700 -0.053 0.000 1.122 366 T CA 0.557 62.605 62.100 -0.087 0.000 1.095 366 T CB -0.364 68.431 68.868 -0.121 0.000 0.930 366 T HN 1.242 nan 8.240 nan 0.000 0.508 367 G N 0.526 109.302 108.800 -0.041 0.000 2.255 367 G HA2 -0.005 3.965 3.960 0.016 0.000 0.216 367 G HA3 -0.005 3.965 3.960 0.016 0.000 0.216 367 G C -0.806 174.106 174.900 0.021 0.000 1.307 367 G CA -0.515 44.584 45.100 -0.001 0.000 1.162 367 G HN 0.724 nan 8.290 nan 0.000 0.494 368 H N 1.173 120.241 119.070 -0.004 0.000 2.928 368 H HA 0.431 4.996 4.556 0.016 0.000 0.338 368 H C 1.221 176.554 175.328 0.009 0.000 1.047 368 H CA 0.827 56.893 56.048 0.030 0.000 1.435 368 H CB 0.828 30.651 29.762 0.101 0.000 1.428 368 H HN 0.344 nan 8.280 nan 0.000 0.590 369 Q N 3.537 123.341 119.800 0.007 0.000 2.219 369 Q HA 0.164 4.513 4.340 0.016 0.000 0.209 369 Q C 0.746 176.839 176.000 0.156 0.000 0.854 369 Q CA 0.262 56.086 55.803 0.035 0.000 0.960 369 Q CB 0.919 29.628 28.738 -0.048 0.000 1.116 369 Q HN 0.842 nan 8.270 nan 0.000 0.500 370 G N 1.416 110.501 108.800 0.475 0.000 2.562 370 G HA2 0.060 4.029 3.960 0.016 0.000 0.233 370 G HA3 0.060 4.029 3.960 0.016 0.000 0.233 370 G C 0.755 175.818 174.900 0.271 0.000 1.266 370 G CA 0.209 45.598 45.100 0.482 0.000 0.852 370 G HN 0.270 nan 8.290 nan 0.000 0.581 371 S N 0.041 115.883 115.700 0.237 0.000 2.671 371 S HA -0.020 4.460 4.470 0.016 0.000 0.220 371 S C 1.459 176.148 174.600 0.148 0.000 0.951 371 S CA 0.556 58.846 58.200 0.150 0.000 0.932 371 S CB -0.325 62.969 63.200 0.157 0.000 0.777 371 S HN 0.866 nan 8.310 nan 0.000 0.508 372 H N 1.578 120.698 119.070 0.083 0.000 2.544 372 H HA 0.357 4.923 4.556 0.016 0.000 0.269 372 H C 0.735 176.111 175.328 0.081 0.000 0.970 372 H CA 0.089 56.177 56.048 0.066 0.000 1.219 372 H CB -0.347 29.423 29.762 0.014 0.000 1.421 372 H HN 0.663 nan 8.280 nan 0.000 0.555 373 I N -4.435 115.823 120.570 -0.520 0.000 3.002 373 I HA 0.331 4.511 4.170 0.016 0.000 0.310 373 I C -0.141 175.971 176.117 -0.008 0.000 1.087 373 I CA -1.249 59.902 61.300 -0.249 0.000 1.017 373 I CB 1.729 39.504 38.000 -0.374 0.000 1.226 373 I HN -0.167 nan 8.210 nan 0.000 0.443 374 F N 1.099 121.014 119.950 -0.058 0.000 2.706 374 F HA 0.083 4.620 4.527 0.016 0.000 0.308 374 F C 2.318 178.142 175.800 0.040 0.000 1.095 374 F CA 0.642 58.676 58.000 0.057 0.000 1.244 374 F CB 0.530 39.593 39.000 0.106 0.000 1.063 374 F HN 0.629 nan 8.300 nan 0.000 0.582 375 S N -0.751 115.001 115.700 0.087 0.000 2.469 375 S HA -0.184 4.296 4.470 0.016 0.000 0.238 375 S C 2.200 176.751 174.600 -0.082 0.000 0.998 375 S CA 1.004 59.227 58.200 0.039 0.000 0.957 375 S CB -1.065 62.150 63.200 0.026 0.000 0.764 375 S HN 0.434 nan 8.310 nan 0.000 0.514 376 S N 1.436 116.995 115.700 -0.235 0.000 2.400 376 S HA -0.098 4.382 4.470 0.016 0.000 0.232 376 S C 1.462 175.805 174.600 -0.428 0.000 1.025 376 S CA 0.903 58.892 58.200 -0.352 0.000 0.993 376 S CB -1.134 61.782 63.200 -0.472 0.000 0.808 376 S HN 0.575 nan 8.310 nan 0.000 0.478 377 F N 2.705 122.442 119.950 -0.356 0.000 2.259 377 F HA -0.024 4.512 4.527 0.016 0.000 0.298 377 F C 3.047 178.741 175.800 -0.176 0.000 1.088 377 F CA 1.076 58.786 58.000 -0.483 0.000 1.358 377 F CB -0.279 38.178 39.000 -0.904 0.000 1.040 377 F HN 0.418 nan 8.300 nan 0.000 0.505 378 S N -0.244 115.511 115.700 0.091 0.000 2.456 378 S HA 0.004 4.484 4.470 0.016 0.000 0.224 378 S C 1.805 176.449 174.600 0.073 0.000 1.035 378 S CA 0.256 58.530 58.200 0.123 0.000 0.940 378 S CB -0.780 62.500 63.200 0.134 0.000 0.799 378 S HN 0.333 nan 8.310 nan 0.000 0.508 379 L N 1.701 122.933 121.223 0.015 0.000 2.141 379 L HA 0.152 4.502 4.340 0.016 0.000 0.209 379 L C 1.803 178.640 176.870 -0.056 0.000 1.094 379 L CA 0.790 55.618 54.840 -0.020 0.000 0.763 379 L CB -0.958 41.075 42.059 -0.043 0.000 0.908 379 L HN 0.474 nan 8.230 nan 0.000 0.437 380 G N -0.318 108.434 108.800 -0.080 0.000 2.547 380 G HA2 0.246 4.216 3.960 0.016 0.000 0.291 380 G HA3 0.246 4.216 3.960 0.016 0.000 0.291 380 G C 0.047 174.754 174.900 -0.322 0.000 1.211 380 G CA -0.195 44.772 45.100 -0.222 0.000 0.950 380 G HN 0.370 nan 8.290 nan 0.000 0.504 381 N N -2.339 115.951 118.700 -0.682 0.000 2.307 381 N HA 0.198 4.948 4.740 0.016 0.000 0.248 381 N C -0.199 174.467 175.510 -1.406 0.000 1.322 381 N CA -0.014 52.548 53.050 -0.813 0.000 0.861 381 N CB -0.308 38.008 38.487 -0.285 0.000 1.303 381 N HN 0.894 nan 8.380 nan 0.000 0.498 382 C N -2.702 115.314 119.300 -2.139 0.000 3.197 382 C HA 0.661 5.131 4.460 0.016 0.000 0.343 382 C C -1.565 172.927 174.990 -0.831 0.000 1.291 382 C CA -1.749 56.565 59.018 -1.174 0.000 1.191 382 C CB -0.201 27.286 27.740 -0.421 0.000 1.444 382 C HN 0.079 nan 8.230 nan 0.000 0.468 383 F N 1.435 121.399 119.950 0.023 0.000 2.404 383 F HA 0.705 5.241 4.527 0.016 0.000 0.339 383 F C 0.589 176.417 175.800 0.046 0.000 1.105 383 F CA -0.655 57.432 58.000 0.145 0.000 1.087 383 F CB 1.201 40.422 39.000 0.368 0.000 1.143 383 F HN 0.431 nan 8.300 nan 0.000 0.491 384 I N 3.853 124.535 120.570 0.187 0.000 2.304 384 I HA 0.236 4.416 4.170 0.016 0.000 0.291 384 I C -0.760 175.381 176.117 0.040 0.000 1.018 384 I CA -0.625 60.723 61.300 0.080 0.000 1.260 384 I CB 1.041 39.050 38.000 0.015 0.000 1.390 384 I HN 0.209 nan 8.210 nan 0.000 0.475 385 V N 8.018 127.913 119.914 -0.032 0.000 2.334 385 V HA 0.313 4.442 4.120 0.016 0.000 0.267 385 V C 0.172 176.145 176.094 -0.203 0.000 1.040 385 V CA -0.399 61.748 62.300 -0.256 0.000 0.866 385 V CB 0.714 32.366 31.823 -0.286 0.000 1.019 385 V HN 0.486 nan 8.190 nan 0.000 0.468 386 L N 4.339 125.435 121.223 -0.212 0.000 2.275 386 L HA 0.501 4.851 4.340 0.016 0.000 0.288 386 L C 0.397 177.180 176.870 -0.144 0.000 1.046 386 L CA -0.723 54.038 54.840 -0.131 0.000 0.805 386 L CB 1.453 43.460 42.059 -0.088 0.000 1.193 386 L HN 0.523 nan 8.230 nan 0.000 0.426 387 E N 1.503 121.643 120.200 -0.100 0.000 2.418 387 E HA 0.005 4.364 4.350 0.016 0.000 0.261 387 E C 0.875 177.431 176.600 -0.073 0.000 1.070 387 E CA 0.043 56.390 56.400 -0.088 0.000 0.931 387 E CB 0.656 30.322 29.700 -0.057 0.000 0.954 387 E HN 0.358 nan 8.360 nan 0.000 0.439 388 R N 1.536 121.996 120.500 -0.067 0.000 2.094 388 R HA -0.194 4.155 4.340 0.016 0.000 0.239 388 R C 0.435 176.714 176.300 -0.035 0.000 1.137 388 R CA 1.965 58.035 56.100 -0.050 0.000 0.943 388 R CB 0.057 30.332 30.300 -0.041 0.000 0.850 388 R HN 0.553 nan 8.270 nan 0.000 0.433 389 D N -0.170 120.211 120.400 -0.031 0.000 2.339 389 D HA -0.023 4.626 4.640 0.016 0.000 0.217 389 D C 0.236 176.523 176.300 -0.021 0.000 1.050 389 D CA 0.084 54.071 54.000 -0.022 0.000 0.856 389 D CB 0.030 40.819 40.800 -0.019 0.000 0.922 389 D HN 0.179 nan 8.370 nan 0.000 0.518 390 R N 0.531 121.016 120.500 -0.026 0.000 2.594 390 R HA 0.348 4.698 4.340 0.016 0.000 0.272 390 R C 0.744 177.031 176.300 -0.021 0.000 1.074 390 R CA -0.063 56.023 56.100 -0.022 0.000 1.105 390 R CB 0.762 31.047 30.300 -0.026 0.000 1.008 390 R HN 0.005 nan 8.270 nan 0.000 0.472 391 G N 1.556 110.346 108.800 -0.017 0.000 2.782 391 G HA2 0.095 4.065 3.960 0.016 0.000 0.201 391 G HA3 0.095 4.065 3.960 0.016 0.000 0.201 391 G C -0.687 174.200 174.900 -0.020 0.000 1.374 391 G CA -0.700 44.390 45.100 -0.017 0.000 1.039 391 G HN 0.604 nan 8.290 nan 0.000 0.576 392 N N -0.782 117.906 118.700 -0.020 0.000 2.395 392 N HA 0.233 4.982 4.740 0.016 0.000 0.246 392 N C -0.306 175.190 175.510 -0.023 0.000 1.246 392 N CA 0.014 53.049 53.050 -0.024 0.000 0.879 392 N CB 1.242 39.715 38.487 -0.024 0.000 1.098 392 N HN 0.118 nan 8.380 nan 0.000 0.444 393 V N 2.191 122.088 119.914 -0.028 0.000 2.384 393 V HA 0.212 4.342 4.120 0.016 0.000 0.287 393 V C 0.098 176.171 176.094 -0.036 0.000 1.020 393 V CA -0.852 61.431 62.300 -0.029 0.000 0.850 393 V CB 1.346 33.151 31.823 -0.030 0.000 0.987 393 V HN 0.485 nan 8.190 nan 0.000 0.436 394 E N 2.572 122.751 120.200 -0.036 0.000 2.349 394 E HA 0.308 4.667 4.350 0.016 0.000 0.265 394 E C -0.038 176.526 176.600 -0.059 0.000 1.064 394 E CA -0.594 55.780 56.400 -0.043 0.000 0.886 394 E CB 1.529 31.206 29.700 -0.038 0.000 1.036 394 E HN 0.365 nan 8.360 nan 0.000 0.413 395 V N 1.843 121.719 119.914 -0.063 0.000 2.681 395 V HA 0.129 4.259 4.120 0.016 0.000 0.306 395 V C 1.584 177.617 176.094 -0.101 0.000 1.077 395 V CA 2.137 64.389 62.300 -0.081 0.000 1.224 395 V CB 0.026 31.806 31.823 -0.071 0.000 0.879 395 V HN 1.001 nan 8.190 nan 0.000 0.494 396 G N 3.357 112.070 108.800 -0.145 0.000 2.232 396 G HA2 -0.182 3.787 3.960 0.016 0.000 0.226 396 G HA3 -0.182 3.787 3.960 0.016 0.000 0.226 396 G C 0.107 174.846 174.900 -0.268 0.000 0.996 396 G CA 0.119 45.097 45.100 -0.203 0.000 0.626 396 G HN 0.658 nan 8.290 nan 0.000 0.509 397 E N -0.490 119.603 120.200 -0.178 0.000 2.408 397 E HA 0.337 4.696 4.350 0.016 0.000 0.259 397 E C -0.182 176.310 176.600 -0.179 0.000 1.110 397 E CA -0.506 55.814 56.400 -0.134 0.000 0.929 397 E CB 0.458 30.137 29.700 -0.035 0.000 0.971 397 E HN 0.383 nan 8.360 nan 0.000 0.438 398 W N 1.273 122.560 121.300 -0.022 0.000 2.261 398 W HA 0.368 5.037 4.660 0.016 0.000 0.323 398 W C -0.326 176.177 176.519 -0.026 0.000 1.243 398 W CA -0.251 57.081 57.345 -0.022 0.000 1.210 398 W CB 0.721 30.169 29.460 -0.019 0.000 1.149 398 W HN 0.112 nan 8.180 nan 0.000 0.562 399 V N 3.166 123.216 119.914 0.226 0.000 2.925 399 V HA 0.255 4.385 4.120 0.016 0.000 0.311 399 V C -0.368 175.793 176.094 0.111 0.000 1.104 399 V CA -1.220 61.148 62.300 0.113 0.000 0.954 399 V CB 2.177 34.028 31.823 0.045 0.000 1.022 399 V HN 0.339 nan 8.190 nan 0.000 0.427 400 E N 2.073 122.310 120.200 0.061 0.000 2.313 400 E HA 0.469 4.829 4.350 0.016 0.000 0.276 400 E C -1.004 175.629 176.600 0.055 0.000 1.031 400 E CA -0.071 56.360 56.400 0.051 0.000 0.857 400 E CB 2.083 31.794 29.700 0.018 0.000 1.040 400 E HN 0.316 nan 8.360 nan 0.000 0.408 401 V N 2.786 122.745 119.914 0.074 0.000 2.638 401 V HA 0.155 4.285 4.120 0.016 0.000 0.306 401 V C -0.688 175.479 176.094 0.123 0.000 1.052 401 V CA -0.580 61.770 62.300 0.084 0.000 0.885 401 V CB 2.038 33.890 31.823 0.048 0.000 0.999 401 V HN 0.626 nan 8.190 nan 0.000 0.424 402 E N 7.608 127.927 120.200 0.200 0.000 2.101 402 E HA 0.458 4.818 4.350 0.016 0.000 0.260 402 E C -2.622 174.138 176.600 0.265 0.000 0.897 402 E CA -2.107 54.460 56.400 0.278 0.000 0.744 402 E CB 1.848 31.809 29.700 0.435 0.000 1.140 402 E HN 0.429 nan 8.360 nan 0.000 0.419 403 P HA 0.000 nan 4.420 nan 0.000 0.269 403 P C -0.585 176.902 177.300 0.312 0.000 1.209 403 P CA -0.054 63.111 63.100 0.108 0.000 0.776 403 P CB 0.275 32.029 31.700 0.090 0.000 0.876 404 F N 2.129 122.147 119.950 0.112 0.000 2.506 404 F HA 0.074 4.610 4.527 0.016 0.000 0.351 404 F C 1.595 177.545 175.800 0.251 0.000 1.136 404 F CA -0.380 57.743 58.000 0.205 0.000 1.298 404 F CB -0.483 38.615 39.000 0.163 0.000 1.145 404 F HN 0.371 nan 8.300 nan 0.000 0.593 405 N N 1.423 120.426 118.700 0.506 0.000 2.452 405 N HA 0.353 5.103 4.740 0.016 0.000 0.296 405 N C 0.562 176.194 175.510 0.203 0.000 1.304 405 N CA 0.045 53.269 53.050 0.290 0.000 0.956 405 N CB -0.288 38.324 38.487 0.209 0.000 1.106 405 N HN 0.431 nan 8.380 nan 0.000 0.555 406 A N -0.941 121.944 122.820 0.107 0.000 2.167 406 A HA 0.126 4.456 4.320 0.016 0.000 0.214 406 A C 2.073 179.649 177.584 -0.014 0.000 1.151 406 A CA 0.293 52.369 52.037 0.065 0.000 0.735 406 A CB -0.969 18.061 19.000 0.049 0.000 0.802 406 A HN 0.584 nan 8.150 nan 0.000 0.467 407 L N -2.052 119.100 121.223 -0.119 0.000 2.187 407 L HA -0.137 4.212 4.340 0.016 0.000 0.213 407 L C 1.577 178.158 176.870 -0.481 0.000 1.100 407 L CA 1.347 55.976 54.840 -0.352 0.000 0.765 407 L CB -0.510 41.230 42.059 -0.532 0.000 0.904 407 L HN 0.513 nan 8.230 nan 0.000 0.437 408 F N -0.760 119.199 119.950 0.014 0.000 2.682 408 F HA 0.424 4.961 4.527 0.016 0.000 0.308 408 F C 1.234 177.089 175.800 0.091 0.000 1.093 408 F CA 0.086 58.065 58.000 -0.034 0.000 1.244 408 F CB 0.806 39.607 39.000 -0.332 0.000 1.052 408 F HN 0.115 nan 8.300 nan 0.000 0.573 409 G N 0.000 108.928 108.800 0.213 0.000 5.446 409 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 409 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 409 G CA 0.000 45.209 45.100 0.182 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925