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 3k1g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETFT IALGTIESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.660 32.600 0.101 0.000 1.302 2 K N 4.155 124.554 120.400 -0.002 0.000 2.482 2 K HA 0.669 4.989 4.320 -0.001 0.000 0.257 2 K C -1.310 175.268 176.600 -0.036 0.000 0.969 2 K CA -0.857 55.420 56.287 -0.018 0.000 0.842 2 K CB 2.721 35.211 32.500 -0.016 0.000 1.359 2 K HN 0.651 nan 8.250 nan 0.000 0.441 3 I N 2.611 123.152 120.570 -0.048 0.000 2.352 3 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 3 I C 1.345 177.427 176.117 -0.058 0.000 1.036 3 I CA 0.056 61.318 61.300 -0.064 0.000 1.336 3 I CB 1.014 38.968 38.000 -0.076 0.000 1.407 3 I HN 0.649 nan 8.210 nan 0.000 0.497 4 K N 4.416 124.779 120.400 -0.062 0.000 2.063 4 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 4 K C 0.529 177.080 176.600 -0.082 0.000 1.039 4 K CA 0.861 57.115 56.287 -0.056 0.000 0.957 4 K CB 0.391 32.867 32.500 -0.041 0.000 0.764 4 K HN 0.587 nan 8.250 nan 0.000 0.447 5 Q N -0.285 119.437 119.800 -0.129 0.000 2.456 5 Q HA 0.361 4.701 4.340 -0.001 0.000 0.284 5 Q C -2.057 173.756 176.000 -0.312 0.000 1.061 5 Q CA -0.790 54.877 55.803 -0.227 0.000 0.799 5 Q CB 2.571 31.133 28.738 -0.294 0.000 1.445 5 Q HN -0.012 nan 8.270 nan 0.000 0.411 6 V N 3.671 123.385 119.914 -0.333 0.000 2.407 6 V HA 0.496 4.616 4.120 -0.001 0.000 0.291 6 V C -0.844 175.083 176.094 -0.278 0.000 1.018 6 V CA -0.764 61.389 62.300 -0.245 0.000 0.842 6 V CB 1.278 33.038 31.823 -0.104 0.000 0.996 6 V HN 0.761 nan 8.190 nan 0.000 0.426 7 H N 2.923 122.000 119.070 0.012 0.000 2.472 7 H HA 0.758 5.314 4.556 -0.000 0.000 0.338 7 H C -0.669 174.672 175.328 0.022 0.000 1.133 7 H CA -0.586 55.474 56.048 0.020 0.000 1.216 7 H CB 2.526 32.308 29.762 0.033 0.000 1.497 7 H HN 0.471 nan 8.280 nan 0.000 0.500 8 V N 4.968 124.970 119.914 0.147 0.000 2.655 8 V HA 0.386 4.506 4.120 -0.001 0.000 0.301 8 V C -0.416 175.710 176.094 0.054 0.000 1.082 8 V CA -0.629 61.719 62.300 0.080 0.000 0.899 8 V CB 1.483 33.333 31.823 0.045 0.000 1.014 8 V HN 0.979 nan 8.190 nan 0.000 0.429 9 R N 5.769 126.291 120.500 0.036 0.000 3.139 9 R HA 1.016 5.355 4.340 -0.001 0.000 0.218 9 R C -0.446 175.856 176.300 0.002 0.000 1.637 9 R CA -0.339 55.770 56.100 0.015 0.000 0.971 9 R CB 1.515 31.818 30.300 0.005 0.000 2.211 9 R HN 0.987 nan 8.270 nan 0.000 0.535 10 A N 0.174 122.990 122.820 -0.006 0.000 2.475 10 A HA 0.567 4.886 4.320 -0.001 0.000 0.301 10 A C -1.299 176.274 177.584 -0.017 0.000 1.059 10 A CA -0.635 51.395 52.037 -0.011 0.000 0.710 10 A CB 2.089 21.084 19.000 -0.009 0.000 1.288 10 A HN 0.587 nan 8.150 nan 0.000 0.408 11 S N 0.758 116.446 115.700 -0.020 0.000 2.557 11 S HA 0.650 5.120 4.470 -0.001 0.000 0.291 11 S C -1.225 173.363 174.600 -0.019 0.000 1.116 11 S CA -0.552 57.633 58.200 -0.025 0.000 0.992 11 S CB 0.650 63.829 63.200 -0.035 0.000 1.028 11 S HN 0.554 nan 8.310 nan 0.000 0.484 12 K N 4.513 124.904 120.400 -0.016 0.000 2.535 12 K HA 0.520 4.840 4.320 -0.001 0.000 0.253 12 K C -1.259 175.335 176.600 -0.010 0.000 0.953 12 K CA -0.302 55.979 56.287 -0.010 0.000 0.863 12 K CB 1.536 34.033 32.500 -0.004 0.000 1.111 12 K HN 0.568 nan 8.250 nan 0.000 0.431 13 I N 3.334 123.898 120.570 -0.010 0.000 2.420 13 I HA 0.194 4.363 4.170 -0.001 0.000 0.282 13 I C 0.000 176.115 176.117 -0.004 0.000 1.019 13 I CA -0.830 60.465 61.300 -0.010 0.000 1.130 13 I CB 1.447 39.437 38.000 -0.017 0.000 1.262 13 I HN 0.459 nan 8.210 nan 0.000 0.454 14 K N 6.338 126.739 120.400 0.002 0.000 2.397 14 K HA 0.297 4.616 4.320 -0.001 0.000 0.265 14 K C -0.688 175.916 176.600 0.006 0.000 0.982 14 K CA -0.045 56.247 56.287 0.008 0.000 0.931 14 K CB 0.757 33.263 32.500 0.009 0.000 0.943 14 K HN 0.524 nan 8.250 nan 0.000 0.501 15 L N 3.237 124.468 121.223 0.012 0.000 2.387 15 L HA 0.204 4.543 4.340 -0.001 0.000 0.266 15 L C 1.489 178.367 176.870 0.013 0.000 1.059 15 L CA -1.085 53.760 54.840 0.008 0.000 0.801 15 L CB 1.004 43.069 42.059 0.010 0.000 1.223 15 L HN 0.691 nan 8.230 nan 0.000 0.456 16 K N 0.915 121.322 120.400 0.011 0.000 2.127 16 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 16 K C -0.201 176.411 176.600 0.020 0.000 1.047 16 K CA 1.388 57.684 56.287 0.014 0.000 0.927 16 K CB -0.383 32.125 32.500 0.014 0.000 0.716 16 K HN 0.723 nan 8.250 nan 0.000 0.450 17 E N -1.619 118.599 120.200 0.030 0.000 2.431 17 E HA 0.094 4.444 4.350 -0.001 0.000 0.287 17 E C -0.992 175.650 176.600 0.069 0.000 1.032 17 E CA -0.610 55.815 56.400 0.041 0.000 0.839 17 E CB 0.187 29.910 29.700 0.037 0.000 1.218 17 E HN 0.052 nan 8.360 nan 0.000 0.424 18 T N -0.103 114.492 114.554 0.069 0.000 2.897 18 T HA 0.056 4.405 4.350 -0.001 0.000 0.304 18 T C -0.114 174.693 174.700 0.179 0.000 1.051 18 T CA -0.203 61.957 62.100 0.100 0.000 1.132 18 T CB 0.090 68.992 68.868 0.057 0.000 1.066 18 T HN 0.412 nan 8.240 nan 0.000 0.518 19 F N 2.322 122.274 119.950 0.003 0.000 2.427 19 F HA 0.490 5.016 4.527 -0.001 0.000 0.346 19 F C 0.117 175.913 175.800 -0.008 0.000 1.120 19 F CA -1.033 56.970 58.000 0.004 0.000 1.033 19 F CB 1.390 40.403 39.000 0.020 0.000 1.126 19 F HN 0.752 nan 8.300 nan 0.000 0.462 20 T N 7.677 121.998 114.554 -0.388 0.000 2.758 20 T HA 0.598 4.947 4.350 -0.001 0.000 0.285 20 T C -0.690 173.666 174.700 -0.574 0.000 0.981 20 T CA -0.270 61.601 62.100 -0.382 0.000 0.965 20 T CB 0.994 69.736 68.868 -0.210 0.000 0.927 20 T HN 0.405 nan 8.240 nan 0.000 0.448 21 I N 1.517 121.829 120.570 -0.431 0.000 3.002 21 I HA 0.594 4.763 4.170 -0.001 0.000 0.310 21 I C 1.267 177.257 176.117 -0.212 0.000 1.087 21 I CA -0.788 60.311 61.300 -0.335 0.000 1.017 21 I CB 1.597 39.465 38.000 -0.219 0.000 1.226 21 I HN 0.638 nan 8.210 nan 0.000 0.443 22 A N 3.718 126.447 122.820 -0.151 0.000 1.940 22 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 22 A C 1.711 179.233 177.584 -0.105 0.000 1.176 22 A CA 1.685 53.653 52.037 -0.114 0.000 0.631 22 A CB -0.836 18.099 19.000 -0.109 0.000 0.814 22 A HN 0.669 nan 8.150 nan 0.000 0.446 23 L N -1.697 119.474 121.223 -0.087 0.000 2.610 23 L HA 0.281 4.621 4.340 -0.001 0.000 0.232 23 L C 1.356 178.014 176.870 -0.353 0.000 1.149 23 L CA 0.400 55.187 54.840 -0.088 0.000 0.872 23 L CB -0.441 41.729 42.059 0.184 0.000 0.992 23 L HN 0.662 nan 8.230 nan 0.000 0.447 24 G N -0.571 108.000 108.800 -0.383 0.000 2.240 24 G HA2 0.080 4.040 3.960 -0.001 0.000 0.199 24 G HA3 0.080 4.040 3.960 -0.001 0.000 0.199 24 G C -0.690 173.961 174.900 -0.414 0.000 1.342 24 G CA -0.195 44.635 45.100 -0.451 0.000 1.145 24 G HN 0.096 nan 8.290 nan 0.000 0.477 25 T N -2.056 112.259 114.554 -0.398 0.000 2.843 25 T HA 0.770 5.119 4.350 -0.001 0.000 0.302 25 T C -0.978 173.665 174.700 -0.094 0.000 1.232 25 T CA -0.111 61.865 62.100 -0.207 0.000 1.009 25 T CB 2.219 71.013 68.868 -0.124 0.000 1.254 25 T HN 1.774 nan 8.240 nan 0.000 0.504 26 I N 0.399 121.007 120.570 0.064 0.000 2.692 26 I HA 0.430 4.599 4.170 -0.001 0.000 0.293 26 I C 0.057 176.248 176.117 0.123 0.000 1.200 26 I CA -0.743 60.637 61.300 0.135 0.000 1.036 26 I CB 2.315 40.468 38.000 0.254 0.000 1.258 26 I HN 0.956 nan 8.210 nan 0.000 0.421 27 E N 3.149 123.400 120.200 0.084 0.000 2.134 27 E HA 0.039 4.388 4.350 -0.001 0.000 0.194 27 E C 1.185 177.817 176.600 0.054 0.000 0.937 27 E CA 0.608 57.046 56.400 0.064 0.000 0.874 27 E CB 0.107 29.831 29.700 0.041 0.000 0.853 27 E HN 0.756 nan 8.360 nan 0.000 0.471 28 S N 1.079 116.807 115.700 0.047 0.000 2.118 28 S HA 0.508 4.978 4.470 -0.001 0.000 0.175 28 S C 0.547 175.164 174.600 0.029 0.000 1.365 28 S CA -0.058 58.160 58.200 0.031 0.000 1.837 28 S CB 0.265 63.480 63.200 0.025 0.000 0.537 28 S HN 0.330 nan 8.310 nan 0.000 0.374 29 A N 0.876 123.708 122.820 0.020 0.000 1.558 29 A HA 0.376 4.696 4.320 -0.001 0.000 0.243 29 A C -1.810 175.771 177.584 -0.004 0.000 1.426 29 A CA -0.778 51.263 52.037 0.007 0.000 1.328 29 A CB -0.588 18.405 19.000 -0.012 0.000 0.887 29 A HN 0.497 nan 8.150 nan 0.000 0.636 30 D N 2.396 122.796 120.400 0.000 0.000 2.317 30 D HA 0.566 5.206 4.640 -0.001 0.000 0.234 30 D C 0.365 176.654 176.300 -0.018 0.000 1.112 30 D CA 0.400 54.395 54.000 -0.008 0.000 0.840 30 D CB 1.699 42.499 40.800 -0.000 0.000 1.078 30 D HN 0.656 nan 8.370 nan 0.000 0.486 31 S N -0.144 115.542 115.700 -0.024 0.000 2.599 31 S HA 0.796 5.266 4.470 -0.001 0.000 0.294 31 S C -0.567 174.019 174.600 -0.024 0.000 1.094 31 S CA -1.126 57.056 58.200 -0.029 0.000 0.931 31 S CB 2.119 65.298 63.200 -0.035 0.000 1.093 31 S HN 0.399 nan 8.310 nan 0.000 0.488 32 A N 2.397 125.204 122.820 -0.022 0.000 2.294 32 A HA 0.630 4.950 4.320 -0.001 0.000 0.316 32 A C -0.114 177.468 177.584 -0.003 0.000 1.359 32 A CA -0.760 51.269 52.037 -0.013 0.000 0.956 32 A CB -0.421 18.570 19.000 -0.016 0.000 1.155 32 A HN 0.830 nan 8.150 nan 0.000 0.544 33 I N 2.977 123.547 120.570 0.001 0.000 2.474 33 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 33 I C -0.295 175.850 176.117 0.046 0.000 1.048 33 I CA -0.246 61.063 61.300 0.016 0.000 1.383 33 I CB 1.485 39.481 38.000 -0.007 0.000 1.412 33 I HN 0.303 nan 8.210 nan 0.000 0.531 34 V N 5.675 125.632 119.914 0.072 0.000 2.864 34 V HA 0.430 4.550 4.120 -0.001 0.000 0.314 34 V C -0.420 175.748 176.094 0.124 0.000 1.073 34 V CA -0.726 61.625 62.300 0.085 0.000 0.956 34 V CB 2.097 33.954 31.823 0.057 0.000 1.023 34 V HN 0.680 nan 8.190 nan 0.000 0.435 35 E N 3.190 123.460 120.200 0.117 0.000 2.283 35 E HA 0.486 4.836 4.350 -0.001 0.000 0.258 35 E C -1.417 175.196 176.600 0.022 0.000 0.893 35 E CA -0.361 56.093 56.400 0.091 0.000 0.798 35 E CB 2.296 32.111 29.700 0.192 0.000 1.242 35 E HN 0.538 nan 8.360 nan 0.000 0.414 36 I N 3.552 124.088 120.570 -0.057 0.000 2.315 36 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 36 I C 0.321 176.381 176.117 -0.095 0.000 1.006 36 I CA -0.405 60.843 61.300 -0.086 0.000 1.265 36 I CB 0.813 38.757 38.000 -0.094 0.000 1.387 36 I HN 0.445 nan 8.210 nan 0.000 0.475 37 E N 4.765 124.915 120.200 -0.084 0.000 2.156 37 E HA 0.408 4.758 4.350 -0.001 0.000 0.279 37 E C -0.562 175.999 176.600 -0.065 0.000 0.965 37 E CA -0.847 55.518 56.400 -0.058 0.000 0.789 37 E CB 1.253 30.948 29.700 -0.008 0.000 1.098 37 E HN 0.573 nan 8.360 nan 0.000 0.397 38 T N 0.017 114.536 114.554 -0.058 0.000 2.909 38 T HA 0.073 4.423 4.350 -0.001 0.000 0.289 38 T C 1.019 175.700 174.700 -0.032 0.000 1.005 38 T CA -0.511 61.560 62.100 -0.049 0.000 1.084 38 T CB 1.321 70.162 68.868 -0.045 0.000 0.975 38 T HN 0.702 nan 8.240 nan 0.000 0.509 39 E N 1.089 121.273 120.200 -0.028 0.000 2.455 39 E HA -0.201 4.148 4.350 -0.001 0.000 0.202 39 E C 1.270 177.862 176.600 -0.013 0.000 1.045 39 E CA 0.983 57.372 56.400 -0.018 0.000 0.872 39 E CB -0.088 29.602 29.700 -0.017 0.000 0.792 39 E HN 0.864 nan 8.360 nan 0.000 0.542 40 E N 0.451 120.642 120.200 -0.014 0.000 2.476 40 E HA 0.100 4.450 4.350 -0.001 0.000 0.196 40 E C 1.117 177.710 176.600 -0.011 0.000 1.029 40 E CA 0.450 56.844 56.400 -0.010 0.000 0.896 40 E CB 0.723 30.419 29.700 -0.006 0.000 1.012 40 E HN 0.339 nan 8.360 nan 0.000 0.475 41 G N 1.238 110.029 108.800 -0.015 0.000 2.179 41 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.220 41 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.220 41 G C 0.061 174.946 174.900 -0.025 0.000 0.990 41 G CA 0.113 45.204 45.100 -0.015 0.000 0.646 41 G HN 0.226 nan 8.290 nan 0.000 0.517 42 L N 0.859 122.061 121.223 -0.036 0.000 2.350 42 L HA 0.682 5.022 4.340 -0.001 0.000 0.275 42 L C 0.259 177.077 176.870 -0.087 0.000 1.099 42 L CA -0.933 53.873 54.840 -0.056 0.000 0.808 42 L CB 1.748 43.775 42.059 -0.054 0.000 1.149 42 L HN -0.050 nan 8.230 nan 0.000 0.442 43 V N 1.695 121.528 119.914 -0.135 0.000 2.531 43 V HA 0.578 4.698 4.120 -0.001 0.000 0.301 43 V C 0.293 176.158 176.094 -0.381 0.000 1.034 43 V CA -0.527 61.639 62.300 -0.223 0.000 0.865 43 V CB 1.777 33.469 31.823 -0.219 0.000 0.995 43 V HN 0.857 nan 8.190 nan 0.000 0.424 44 G N 3.266 111.870 108.800 -0.326 0.000 2.372 44 G HA2 0.588 4.548 3.960 -0.001 0.000 0.323 44 G HA3 0.588 4.548 3.960 -0.001 0.000 0.323 44 G C -1.436 173.288 174.900 -0.293 0.000 1.152 44 G CA -0.315 44.608 45.100 -0.295 0.000 0.906 44 G HN 0.477 nan 8.290 nan 0.000 0.460 45 Y N 1.312 121.624 120.300 0.020 0.000 2.341 45 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 45 Y C 0.994 176.902 175.900 0.013 0.000 0.997 45 Y CA -0.241 57.868 58.100 0.015 0.000 1.149 45 Y CB 1.839 40.307 38.460 0.013 0.000 1.171 45 Y HN 0.683 nan 8.280 nan 0.000 0.494 46 G N 1.467 110.364 108.800 0.162 0.000 3.209 46 G HA2 0.728 4.687 3.960 -0.001 0.000 0.236 46 G HA3 0.728 4.687 3.960 -0.001 0.000 0.236 46 G C -1.311 173.631 174.900 0.069 0.000 1.329 46 G CA -0.657 44.498 45.100 0.093 0.000 1.015 46 G HN 0.529 nan 8.290 nan 0.000 0.571 47 E N -3.055 117.168 120.200 0.038 0.000 2.393 47 E HA 0.459 4.809 4.350 -0.001 0.000 0.278 47 E C -1.512 175.087 176.600 -0.002 0.000 1.171 47 E CA -0.487 55.921 56.400 0.014 0.000 0.904 47 E CB 0.994 30.695 29.700 0.000 0.000 1.309 47 E HN 1.221 nan 8.360 nan 0.000 0.423 48 G N 0.687 109.476 108.800 -0.018 0.000 2.965 48 G HA2 0.493 4.453 3.960 -0.001 0.000 0.301 48 G HA3 0.493 4.453 3.960 -0.001 0.000 0.301 48 G C -0.620 174.251 174.900 -0.048 0.000 1.878 48 G CA -0.029 45.051 45.100 -0.034 0.000 0.828 48 G HN 0.494 nan 8.290 nan 0.000 0.435 49 G N 3.429 112.194 108.800 -0.059 0.000 2.546 49 G HA2 0.625 4.585 3.960 -0.001 0.000 0.320 49 G HA3 0.625 4.585 3.960 -0.001 0.000 0.320 49 G C -2.003 172.845 174.900 -0.087 0.000 0.984 49 G CA -1.182 43.879 45.100 -0.064 0.000 1.183 49 G HN 0.401 nan 8.290 nan 0.000 0.443 50 P HA 0.269 nan 4.420 nan 0.000 0.274 50 P C 0.172 177.387 177.300 -0.142 0.000 1.237 50 P CA -0.164 62.868 63.100 -0.115 0.000 0.793 50 P CB 1.939 33.584 31.700 -0.092 0.000 0.977 51 G N 2.012 110.682 108.800 -0.217 0.000 2.866 51 G HA2 0.237 4.197 3.960 -0.001 0.000 0.318 51 G HA3 0.237 4.197 3.960 -0.001 0.000 0.318 51 G C 0.746 175.424 174.900 -0.371 0.000 1.336 51 G CA -0.508 44.351 45.100 -0.401 0.000 1.067 51 G HN 0.579 nan 8.290 nan 0.000 0.515 52 I N 2.377 122.830 120.570 -0.195 0.000 2.315 52 I HA -0.156 4.014 4.170 -0.001 0.000 0.251 52 I C 1.725 177.870 176.117 0.047 0.000 1.125 52 I CA 1.212 62.503 61.300 -0.014 0.000 1.392 52 I CB 0.159 38.221 38.000 0.103 0.000 1.065 52 I HN 0.566 nan 8.210 nan 0.000 0.424 53 F N -0.962 119.015 119.950 0.046 0.000 2.664 53 F HA 0.367 4.893 4.527 -0.000 0.000 0.301 53 F C 1.145 176.986 175.800 0.069 0.000 1.126 53 F CA -0.161 57.868 58.000 0.049 0.000 1.373 53 F CB -0.820 38.197 39.000 0.029 0.000 1.042 53 F HN -0.070 nan 8.300 nan 0.000 0.535 54 I N -0.216 120.272 120.570 -0.137 0.000 3.669 54 I HA -0.032 4.138 4.170 -0.001 0.000 0.255 54 I C 2.071 178.276 176.117 0.146 0.000 1.144 54 I CA 0.986 62.265 61.300 -0.034 0.000 1.447 54 I CB 0.095 37.965 38.000 -0.217 0.000 1.622 54 I HN 0.159 nan 8.210 nan 0.000 0.435 55 T N -1.887 112.711 114.554 0.073 0.000 3.040 55 T HA 0.285 4.635 4.350 -0.001 0.000 0.250 55 T C 1.474 176.351 174.700 0.295 0.000 1.058 55 T CA 0.580 62.847 62.100 0.279 0.000 0.988 55 T CB 0.710 69.643 68.868 0.108 0.000 0.993 55 T HN 0.570 nan 8.240 nan 0.000 0.519 56 G N 1.391 110.282 108.800 0.150 0.000 2.155 56 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 56 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 56 G C -0.247 174.716 174.900 0.105 0.000 0.983 56 G CA 0.170 45.355 45.100 0.140 0.000 0.676 56 G HN 0.670 nan 8.290 nan 0.000 0.528 57 E N 1.115 121.345 120.200 0.050 0.000 2.313 57 E HA 0.472 4.822 4.350 -0.001 0.000 0.276 57 E C 0.692 177.283 176.600 -0.015 0.000 1.031 57 E CA 0.432 56.827 56.400 -0.008 0.000 0.857 57 E CB 0.794 30.444 29.700 -0.084 0.000 1.040 57 E HN 0.422 nan 8.360 nan 0.000 0.408 58 T N 0.010 114.556 114.554 -0.013 0.000 2.888 58 T HA 0.207 4.557 4.350 -0.001 0.000 0.284 58 T C 0.750 175.435 174.700 -0.025 0.000 1.017 58 T CA -0.888 61.207 62.100 -0.008 0.000 1.022 58 T CB 1.319 70.191 68.868 0.006 0.000 1.013 58 T HN 0.293 nan 8.240 nan 0.000 0.465 59 L N 2.462 123.674 121.223 -0.018 0.000 2.012 59 L HA 0.056 4.396 4.340 -0.001 0.000 0.210 59 L C 2.741 179.595 176.870 -0.028 0.000 1.073 59 L CA 2.556 57.382 54.840 -0.024 0.000 0.748 59 L CB -1.292 40.758 42.059 -0.014 0.000 0.891 59 L HN 0.968 nan 8.230 nan 0.000 0.431 60 A N -1.087 121.721 122.820 -0.020 0.000 2.019 60 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 60 A C 2.270 179.832 177.584 -0.037 0.000 1.164 60 A CA 1.485 53.508 52.037 -0.023 0.000 0.644 60 A CB -1.279 17.713 19.000 -0.013 0.000 0.805 60 A HN 0.542 nan 8.150 nan 0.000 0.449 61 G N -1.464 107.312 108.800 -0.040 0.000 2.411 61 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.213 61 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.213 61 G C 1.540 176.386 174.900 -0.090 0.000 1.166 61 G CA 1.358 46.424 45.100 -0.057 0.000 0.802 61 G HN 0.394 nan 8.290 nan 0.000 0.533 62 T N 1.763 116.267 114.554 -0.083 0.000 2.720 62 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 62 T C 2.442 177.083 174.700 -0.099 0.000 1.037 62 T CA 1.025 63.066 62.100 -0.097 0.000 1.144 62 T CB -0.232 68.592 68.868 -0.073 0.000 0.864 62 T HN 0.128 nan 8.240 nan 0.000 0.444 63 L N 0.725 121.904 121.223 -0.072 0.000 1.994 63 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 63 L C 2.769 179.589 176.870 -0.085 0.000 1.071 63 L CA 1.589 56.392 54.840 -0.060 0.000 0.745 63 L CB -0.563 41.473 42.059 -0.038 0.000 0.892 63 L HN 0.324 nan 8.230 nan 0.000 0.431 64 E N -0.462 119.683 120.200 -0.092 0.000 2.265 64 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 64 E C 1.723 178.214 176.600 -0.182 0.000 0.996 64 E CA 1.516 57.853 56.400 -0.106 0.000 0.832 64 E CB 0.147 29.796 29.700 -0.085 0.000 0.756 64 E HN 0.451 nan 8.360 nan 0.000 0.491 65 T N 0.682 115.082 114.554 -0.257 0.000 2.866 65 T HA 0.046 4.396 4.350 -0.001 0.000 0.250 65 T C 1.853 176.201 174.700 -0.586 0.000 1.033 65 T CA 0.722 62.515 62.100 -0.512 0.000 1.145 65 T CB -0.103 68.437 68.868 -0.547 0.000 0.866 65 T HN 0.154 nan 8.240 nan 0.000 0.434 66 I N 1.320 121.720 120.570 -0.284 0.000 2.399 66 I HA -0.203 3.967 4.170 -0.001 0.000 0.254 66 I C 2.514 178.609 176.117 -0.036 0.000 1.146 66 I CA 1.436 62.693 61.300 -0.072 0.000 1.412 66 I CB -0.344 37.651 38.000 -0.008 0.000 1.076 66 I HN 0.376 nan 8.210 nan 0.000 0.432 67 E N 0.521 120.669 120.200 -0.088 0.000 2.112 67 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 67 E C 2.327 178.901 176.600 -0.042 0.000 0.979 67 E CA 0.801 57.174 56.400 -0.046 0.000 0.814 67 E CB 0.052 29.725 29.700 -0.045 0.000 0.762 67 E HN 0.473 nan 8.360 nan 0.000 0.460 68 L N 0.159 121.315 121.223 -0.112 0.000 2.141 68 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 68 L C 2.140 179.055 176.870 0.074 0.000 1.094 68 L CA 0.550 55.349 54.840 -0.067 0.000 0.763 68 L CB -0.289 41.680 42.059 -0.150 0.000 0.908 68 L HN 0.110 nan 8.230 nan 0.000 0.437 69 F N 0.681 120.608 119.950 -0.039 0.000 2.098 69 F HA 0.004 4.531 4.527 -0.000 0.000 0.294 69 F C 2.603 178.368 175.800 -0.059 0.000 1.107 69 F CA 0.878 58.847 58.000 -0.052 0.000 1.234 69 F CB -1.622 37.340 39.000 -0.063 0.000 1.002 69 F HN 0.001 nan 8.300 nan 0.000 0.472 70 G N -0.389 108.502 108.800 0.151 0.000 2.503 70 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.221 70 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.221 70 G C 1.504 176.409 174.900 0.009 0.000 1.131 70 G CA 0.746 45.871 45.100 0.042 0.000 0.756 70 G HN 0.280 nan 8.290 nan 0.000 0.572 71 Q N -0.022 119.791 119.800 0.021 0.000 2.432 71 Q HA 0.226 4.566 4.340 -0.001 0.000 0.205 71 Q C 2.620 178.627 176.000 0.011 0.000 0.945 71 Q CA 0.880 56.686 55.803 0.005 0.000 0.924 71 Q CB 0.004 28.745 28.738 0.005 0.000 1.016 71 Q HN 0.517 nan 8.270 nan 0.000 0.503 72 A N 0.976 123.815 122.820 0.032 0.000 2.081 72 A HA 0.032 4.352 4.320 -0.001 0.000 0.214 72 A C 1.809 179.385 177.584 -0.014 0.000 1.158 72 A CA 0.310 52.360 52.037 0.021 0.000 0.724 72 A CB -0.242 18.791 19.000 0.056 0.000 0.826 72 A HN 0.409 nan 8.150 nan 0.000 0.463 73 I N -3.301 117.252 120.570 -0.028 0.000 3.875 73 I HA 0.375 4.544 4.170 -0.001 0.000 0.329 73 I C -0.168 175.917 176.117 -0.053 0.000 1.295 73 I CA -0.333 60.933 61.300 -0.057 0.000 1.129 73 I CB -0.044 37.904 38.000 -0.087 0.000 1.008 73 I HN -0.041 nan 8.210 nan 0.000 0.413 74 I N 3.878 124.423 120.570 -0.041 0.000 2.581 74 I HA 0.139 4.309 4.170 -0.001 0.000 0.285 74 I C 1.353 177.448 176.117 -0.037 0.000 1.129 74 I CA 1.263 62.537 61.300 -0.043 0.000 1.397 74 I CB 0.280 38.258 38.000 -0.037 0.000 1.399 74 I HN 0.609 nan 8.210 nan 0.000 0.537 75 G N 5.326 114.103 108.800 -0.039 0.000 2.141 75 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.231 75 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.231 75 G C -0.132 174.750 174.900 -0.030 0.000 0.984 75 G CA -0.546 44.536 45.100 -0.030 0.000 0.660 75 G HN 0.468 nan 8.290 nan 0.000 0.525 76 L N 0.057 121.256 121.223 -0.040 0.000 2.334 76 L HA 0.531 4.871 4.340 -0.001 0.000 0.270 76 L C 0.398 177.244 176.870 -0.039 0.000 1.018 76 L CA -1.271 53.545 54.840 -0.040 0.000 0.811 76 L CB 1.293 43.319 42.059 -0.056 0.000 1.271 76 L HN 0.104 nan 8.230 nan 0.000 0.443 77 N N 1.580 120.267 118.700 -0.023 0.000 2.488 77 N HA 0.173 4.913 4.740 -0.001 0.000 0.274 77 N C -2.022 173.460 175.510 -0.047 0.000 1.111 77 N CA -1.618 51.432 53.050 0.001 0.000 0.974 77 N CB 1.895 40.417 38.487 0.058 0.000 1.089 77 N HN 0.244 nan 8.380 nan 0.000 0.465 78 P HA -0.022 nan 4.420 nan 0.000 0.222 78 P C 0.638 177.719 177.300 -0.365 0.000 1.147 78 P CA 0.992 63.939 63.100 -0.256 0.000 0.790 78 P CB 0.057 31.558 31.700 -0.332 0.000 0.780 79 F N -1.360 118.512 119.950 -0.130 0.000 2.615 79 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 79 F C 1.383 177.114 175.800 -0.116 0.000 1.124 79 F CA 0.609 58.526 58.000 -0.138 0.000 1.451 79 F CB -0.643 38.296 39.000 -0.102 0.000 1.103 79 F HN -0.139 nan 8.300 nan 0.000 0.569 80 N N 1.329 120.054 118.700 0.041 0.000 3.259 80 N HA -0.023 4.717 4.740 -0.001 0.000 0.308 80 N C 1.318 176.797 175.510 -0.051 0.000 1.334 80 N CA 0.122 53.176 53.050 0.007 0.000 1.202 80 N CB -0.514 37.971 38.487 -0.003 0.000 1.485 80 N HN 0.163 nan 8.380 nan 0.000 0.549 81 I N 0.386 120.917 120.570 -0.065 0.000 2.700 81 I HA -0.143 4.027 4.170 -0.001 0.000 0.261 81 I C 1.758 177.808 176.117 -0.111 0.000 1.219 81 I CA 1.221 62.466 61.300 -0.092 0.000 1.463 81 I CB 0.183 38.156 38.000 -0.046 0.000 1.092 81 I HN 0.281 nan 8.210 nan 0.000 0.452 82 E N 0.433 120.602 120.200 -0.050 0.000 2.046 82 E HA -0.252 4.098 4.350 -0.001 0.000 0.190 82 E C 2.102 178.675 176.600 -0.045 0.000 0.982 82 E CA 1.073 57.451 56.400 -0.038 0.000 0.800 82 E CB -0.292 29.434 29.700 0.042 0.000 0.756 82 E HN 0.519 nan 8.360 nan 0.000 0.449 83 K N 0.803 121.177 120.400 -0.043 0.000 2.155 83 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 83 K C 2.238 178.784 176.600 -0.090 0.000 1.052 83 K CA 0.421 56.679 56.287 -0.049 0.000 0.948 83 K CB 0.002 32.480 32.500 -0.038 0.000 0.728 83 K HN 0.007 nan 8.250 nan 0.000 0.448 84 I N 0.693 121.183 120.570 -0.134 0.000 2.142 84 I HA -0.315 3.854 4.170 -0.001 0.000 0.240 84 I C 2.373 178.317 176.117 -0.288 0.000 1.078 84 I CA 1.256 62.423 61.300 -0.222 0.000 1.343 84 I CB -0.449 37.386 38.000 -0.274 0.000 1.046 84 I HN 0.323 nan 8.210 nan 0.000 0.405 85 H N 0.324 119.246 119.070 -0.247 0.000 2.387 85 H HA -0.201 4.354 4.556 -0.001 0.000 0.299 85 H C 2.117 177.336 175.328 -0.181 0.000 1.090 85 H CA 1.741 57.639 56.048 -0.249 0.000 1.332 85 H CB -0.128 29.454 29.762 -0.300 0.000 1.386 85 H HN 0.478 nan 8.280 nan 0.000 0.516 86 E N 0.865 121.050 120.200 -0.025 0.000 2.051 86 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 86 E C 2.249 178.822 176.600 -0.046 0.000 0.991 86 E CA 1.317 57.705 56.400 -0.019 0.000 0.799 86 E CB 0.115 29.806 29.700 -0.014 0.000 0.748 86 E HN 0.129 nan 8.360 nan 0.000 0.449 87 V N 1.387 121.248 119.914 -0.088 0.000 2.427 87 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 87 V C 2.526 178.543 176.094 -0.129 0.000 1.051 87 V CA 1.878 64.126 62.300 -0.087 0.000 1.048 87 V CB -0.457 31.307 31.823 -0.098 0.000 0.666 87 V HN 0.380 nan 8.190 nan 0.000 0.456 88 M N -0.350 119.062 119.600 -0.313 0.000 2.132 88 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 88 M C 1.908 178.120 176.300 -0.148 0.000 1.065 88 M CA 1.652 56.585 55.300 -0.612 0.000 1.122 88 M CB -0.722 31.206 32.600 -1.121 0.000 1.365 88 M HN 0.325 nan 8.290 nan 0.000 0.411 89 D N 0.382 120.747 120.400 -0.058 0.000 2.219 89 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 89 D C 1.970 178.317 176.300 0.078 0.000 0.970 89 D CA 0.863 54.896 54.000 0.055 0.000 0.851 89 D CB -0.273 40.561 40.800 0.056 0.000 0.943 89 D HN 0.129 nan 8.370 nan 0.000 0.488 90 K N 0.722 121.153 120.400 0.052 0.000 2.148 90 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 90 K C 2.056 178.712 176.600 0.093 0.000 1.050 90 K CA 0.373 56.696 56.287 0.060 0.000 0.942 90 K CB -0.080 32.441 32.500 0.036 0.000 0.724 90 K HN 0.255 nan 8.250 nan 0.000 0.446 91 I N -0.741 119.919 120.570 0.150 0.000 2.364 91 I HA -0.095 4.075 4.170 -0.001 0.000 0.241 91 I C 1.031 177.257 176.117 0.182 0.000 1.082 91 I CA 0.297 61.713 61.300 0.194 0.000 1.401 91 I CB 0.003 38.207 38.000 0.340 0.000 1.126 91 I HN -0.096 nan 8.210 nan 0.000 0.429 92 S N 0.427 116.289 115.700 0.270 0.000 2.456 92 S HA 0.553 5.023 4.470 -0.001 0.000 0.316 92 S C 0.604 175.323 174.600 0.199 0.000 1.089 92 S CA -0.539 57.779 58.200 0.197 0.000 1.101 92 S CB 1.644 64.953 63.200 0.181 0.000 0.995 92 S HN 0.263 nan 8.310 nan 0.000 0.468 93 A N 4.114 127.038 122.820 0.173 0.000 2.209 93 A HA 0.335 4.655 4.320 -0.001 0.000 0.212 93 A C 0.240 178.008 177.584 0.307 0.000 1.158 93 A CA 0.466 52.617 52.037 0.190 0.000 0.742 93 A CB -0.416 18.671 19.000 0.145 0.000 0.790 93 A HN 1.054 nan 8.150 nan 0.000 0.472 94 F N -2.201 117.811 119.950 0.103 0.000 2.770 94 F HA 0.458 4.984 4.527 -0.001 0.000 0.334 94 F C -0.797 175.065 175.800 0.103 0.000 1.116 94 F CA -0.309 57.755 58.000 0.107 0.000 1.152 94 F CB 0.386 39.441 39.000 0.092 0.000 1.418 94 F HN 0.289 nan 8.300 nan 0.000 0.618 95 A N 7.262 129.774 122.820 -0.513 0.000 2.778 95 A HA 0.385 4.705 4.320 -0.001 0.000 0.249 95 A C -2.627 174.798 177.584 -0.264 0.000 1.317 95 A CA -0.355 51.416 52.037 -0.443 0.000 1.170 95 A CB -0.151 18.758 19.000 -0.152 0.000 1.341 95 A HN 0.376 nan 8.150 nan 0.000 0.785 96 P HA -0.126 nan 4.420 nan 0.000 0.220 96 P C 1.453 178.684 177.300 -0.115 0.000 1.148 96 P CA 1.675 64.672 63.100 -0.171 0.000 0.803 96 P CB 0.296 31.884 31.700 -0.186 0.000 0.782 97 A N 0.621 123.349 122.820 -0.153 0.000 1.897 97 A HA 0.085 4.405 4.320 -0.001 0.000 0.215 97 A C 2.511 180.074 177.584 -0.035 0.000 1.181 97 A CA 1.718 53.695 52.037 -0.099 0.000 0.620 97 A CB -1.409 17.520 19.000 -0.118 0.000 0.821 97 A HN 0.223 nan 8.150 nan 0.000 0.443 98 A N 0.226 123.039 122.820 -0.012 0.000 1.873 98 A HA -0.139 4.181 4.320 -0.001 0.000 0.215 98 A C 2.095 179.807 177.584 0.214 0.000 1.186 98 A CA 1.753 53.839 52.037 0.082 0.000 0.616 98 A CB -0.447 18.564 19.000 0.018 0.000 0.823 98 A HN 0.522 nan 8.150 nan 0.000 0.442 99 K N -0.143 120.391 120.400 0.224 0.000 2.097 99 K HA -0.008 4.312 4.320 -0.001 0.000 0.206 99 K C 2.148 178.763 176.600 0.026 0.000 1.049 99 K CA 1.037 57.368 56.287 0.074 0.000 0.933 99 K CB -0.302 32.230 32.500 0.054 0.000 0.717 99 K HN 0.425 nan 8.250 nan 0.000 0.442 100 A N 1.489 124.334 122.820 0.041 0.000 2.067 100 A HA -0.036 4.283 4.320 -0.001 0.000 0.219 100 A C 2.306 179.903 177.584 0.021 0.000 1.158 100 A CA 1.541 53.595 52.037 0.029 0.000 0.661 100 A CB -0.477 18.521 19.000 -0.004 0.000 0.801 100 A HN 0.319 nan 8.150 nan 0.000 0.452 101 A N 0.302 123.138 122.820 0.027 0.000 1.855 101 A HA -0.010 4.310 4.320 -0.001 0.000 0.215 101 A C 2.008 179.607 177.584 0.025 0.000 1.191 101 A CA 1.517 53.572 52.037 0.030 0.000 0.613 101 A CB -0.447 18.578 19.000 0.041 0.000 0.829 101 A HN 0.373 nan 8.150 nan 0.000 0.442 102 I N 0.528 121.104 120.570 0.010 0.000 2.142 102 I HA -0.209 3.961 4.170 -0.001 0.000 0.240 102 I C 2.339 178.423 176.117 -0.056 0.000 1.078 102 I CA 1.814 63.089 61.300 -0.042 0.000 1.343 102 I CB -1.476 36.454 38.000 -0.116 0.000 1.046 102 I HN 0.478 nan 8.210 nan 0.000 0.405 103 D N 1.450 121.810 120.400 -0.067 0.000 2.127 103 D HA -0.238 4.402 4.640 -0.001 0.000 0.190 103 D C 2.278 178.677 176.300 0.164 0.000 1.000 103 D CA 1.806 55.832 54.000 0.044 0.000 0.839 103 D CB -0.044 40.830 40.800 0.122 0.000 0.955 103 D HN 0.321 nan 8.370 nan 0.000 0.446 104 I N 0.981 121.604 120.570 0.088 0.000 2.286 104 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 104 I C 2.717 178.896 176.117 0.104 0.000 1.115 104 I CA 0.965 62.320 61.300 0.091 0.000 1.392 104 I CB -0.303 37.727 38.000 0.050 0.000 1.065 104 I HN 0.042 nan 8.210 nan 0.000 0.418 105 A N 0.148 123.003 122.820 0.058 0.000 1.877 105 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 105 A C 2.490 180.059 177.584 -0.026 0.000 1.186 105 A CA 1.821 53.868 52.037 0.016 0.000 0.620 105 A CB -1.209 17.785 19.000 -0.011 0.000 0.822 105 A HN 0.518 nan 8.150 nan 0.000 0.443 106 C N -2.109 117.168 119.300 -0.039 0.000 2.393 106 C HA -0.161 4.299 4.460 -0.001 0.000 0.276 106 C C 2.509 177.385 174.990 -0.190 0.000 1.215 106 C CA 1.092 60.023 59.018 -0.145 0.000 1.743 106 C CB -1.793 25.846 27.740 -0.169 0.000 2.044 106 C HN 0.690 nan 8.230 nan 0.000 0.464 107 Y N 1.010 121.231 120.300 -0.132 0.000 2.256 107 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 107 Y C 2.194 178.015 175.900 -0.131 0.000 1.155 107 Y CA 2.171 60.198 58.100 -0.122 0.000 1.203 107 Y CB -0.607 37.827 38.460 -0.043 0.000 0.980 107 Y HN 0.415 nan 8.280 nan 0.000 0.530 108 D N -0.226 120.198 120.400 0.040 0.000 2.117 108 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 108 D C 2.049 178.297 176.300 -0.086 0.000 0.982 108 D CA 1.185 55.181 54.000 -0.006 0.000 0.828 108 D CB -0.262 40.553 40.800 0.024 0.000 0.967 108 D HN 0.268 nan 8.370 nan 0.000 0.464 109 L N -0.315 120.820 121.223 -0.147 0.000 2.017 109 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 109 L C 2.711 179.423 176.870 -0.265 0.000 1.073 109 L CA 0.997 55.720 54.840 -0.194 0.000 0.745 109 L CB -0.423 41.498 42.059 -0.229 0.000 0.894 109 L HN 0.198 nan 8.230 nan 0.000 0.432 110 M N -0.619 118.708 119.600 -0.456 0.000 2.108 110 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 110 M C 2.306 178.524 176.300 -0.137 0.000 1.066 110 M CA 2.019 56.933 55.300 -0.644 0.000 1.107 110 M CB -0.981 31.138 32.600 -0.801 0.000 1.356 110 M HN 0.376 nan 8.290 nan 0.000 0.406 111 G N -0.440 108.295 108.800 -0.109 0.000 2.432 111 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 111 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 111 G C 1.398 176.280 174.900 -0.029 0.000 1.135 111 G CA 0.631 45.698 45.100 -0.055 0.000 0.767 111 G HN 0.489 nan 8.290 nan 0.000 0.550 112 Q N -0.346 119.431 119.800 -0.039 0.000 1.946 112 Q HA 0.011 4.351 4.340 -0.001 0.000 0.199 112 Q C 2.395 178.406 176.000 0.019 0.000 0.979 112 Q CA 1.221 57.014 55.803 -0.017 0.000 0.834 112 Q CB -0.189 28.527 28.738 -0.037 0.000 0.899 112 Q HN 0.253 nan 8.270 nan 0.000 0.431 113 K N 0.527 120.952 120.400 0.043 0.000 2.520 113 K HA -0.119 4.200 4.320 -0.001 0.000 0.197 113 K C 0.938 177.626 176.600 0.147 0.000 1.044 113 K CA 1.184 57.542 56.287 0.118 0.000 0.938 113 K CB -0.112 32.525 32.500 0.228 0.000 0.767 113 K HN 0.265 nan 8.250 nan 0.000 0.481 114 A N -0.780 122.121 122.820 0.135 0.000 2.358 114 A HA 0.159 4.478 4.320 -0.001 0.000 0.223 114 A C -0.233 177.369 177.584 0.030 0.000 1.218 114 A CA 0.164 52.255 52.037 0.090 0.000 0.942 114 A CB 0.116 19.199 19.000 0.138 0.000 1.005 114 A HN 0.378 nan 8.150 nan 0.000 0.514 115 Q N -0.826 118.986 119.800 0.021 0.000 2.470 115 Q HA -0.155 4.185 4.340 -0.001 0.000 0.294 115 Q C -1.151 174.836 176.000 -0.022 0.000 1.356 115 Q CA 0.719 56.521 55.803 -0.001 0.000 0.805 115 Q CB -1.824 26.915 28.738 0.001 0.000 1.157 115 Q HN 0.632 nan 8.270 nan 0.000 0.431 116 L N 0.486 121.686 121.223 -0.039 0.000 2.408 116 L HA 0.578 4.918 4.340 -0.001 0.000 0.268 116 L C -2.204 174.579 176.870 -0.146 0.000 0.986 116 L CA -2.271 52.514 54.840 -0.091 0.000 0.820 116 L CB 2.077 44.087 42.059 -0.082 0.000 1.303 116 L HN -0.132 nan 8.230 nan 0.000 0.411 117 P HA 0.033 nan 4.420 nan 0.000 0.276 117 P C 0.821 177.850 177.300 -0.452 0.000 1.264 117 P CA -0.368 62.559 63.100 -0.288 0.000 0.769 117 P CB 1.462 33.012 31.700 -0.251 0.000 0.840 118 L N 5.908 126.882 121.223 -0.416 0.000 2.272 118 L HA -0.299 4.040 4.340 -0.001 0.000 0.233 118 L C 2.285 179.048 176.870 -0.178 0.000 1.125 118 L CA 2.546 57.180 54.840 -0.344 0.000 0.851 118 L CB -2.086 39.664 42.059 -0.514 0.000 0.933 118 L HN 0.496 nan 8.230 nan 0.000 0.452 119 Y N -1.746 118.497 120.300 -0.096 0.000 2.465 119 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 119 Y C 2.153 178.105 175.900 0.087 0.000 1.150 119 Y CA 1.409 59.580 58.100 0.119 0.000 1.293 119 Y CB -0.977 37.646 38.460 0.271 0.000 0.977 119 Y HN 0.376 nan 8.280 nan 0.000 0.556 120 Q N 0.766 120.347 119.800 -0.365 0.000 2.137 120 Q HA 0.031 4.370 4.340 -0.001 0.000 0.198 120 Q C 2.312 178.295 176.000 -0.029 0.000 0.960 120 Q CA 1.272 56.951 55.803 -0.207 0.000 0.847 120 Q CB -0.247 28.291 28.738 -0.333 0.000 0.915 120 Q HN 0.619 nan 8.270 nan 0.000 0.448 121 L N 0.192 121.401 121.223 -0.023 0.000 2.291 121 L HA -0.052 4.288 4.340 -0.001 0.000 0.214 121 L C 1.912 178.848 176.870 0.110 0.000 1.120 121 L CA 0.510 55.382 54.840 0.054 0.000 0.799 121 L CB -0.137 41.966 42.059 0.072 0.000 0.925 121 L HN 0.111 nan 8.230 nan 0.000 0.446 122 L N -1.139 120.159 121.223 0.125 0.000 2.592 122 L HA 0.238 4.578 4.340 -0.001 0.000 0.227 122 L C 1.412 178.361 176.870 0.130 0.000 1.127 122 L CA 0.667 55.591 54.840 0.141 0.000 0.884 122 L CB 0.053 42.196 42.059 0.140 0.000 1.065 122 L HN 0.415 nan 8.230 nan 0.000 0.457 123 G N -1.560 107.325 108.800 0.142 0.000 3.302 123 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.216 123 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.216 123 G C 0.941 175.961 174.900 0.199 0.000 1.008 123 G CA -0.130 45.059 45.100 0.149 0.000 0.852 123 G HN 0.242 nan 8.290 nan 0.000 0.485 124 G N -0.209 108.744 108.800 0.256 0.000 2.233 124 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.270 124 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.270 124 G C 0.921 175.978 174.900 0.263 0.000 1.011 124 G CA 1.386 46.674 45.100 0.314 0.000 0.762 124 G HN 1.338 nan 8.290 nan 0.000 0.511 125 Y N 0.499 120.871 120.300 0.118 0.000 2.224 125 Y HA 0.163 4.713 4.550 -0.001 0.000 0.289 125 Y C 1.357 177.276 175.900 0.032 0.000 1.146 125 Y CA 1.965 60.103 58.100 0.064 0.000 1.182 125 Y CB 0.398 38.884 38.460 0.043 0.000 0.983 125 Y HN 0.377 nan 8.280 nan 0.000 0.524 126 D N -2.252 118.159 120.400 0.018 0.000 2.643 126 D HA 0.112 4.752 4.640 -0.001 0.000 0.283 126 D C -0.695 175.391 176.300 -0.357 0.000 1.242 126 D CA -0.217 53.697 54.000 -0.144 0.000 0.863 126 D CB 0.926 41.676 40.800 -0.084 0.000 1.382 126 D HN 0.196 nan 8.370 nan 0.000 0.444 127 N N 0.011 118.434 118.700 -0.461 0.000 2.197 127 N HA 0.040 4.780 4.740 -0.001 0.000 0.228 127 N C -0.270 174.977 175.510 -0.439 0.000 1.212 127 N CA -0.081 52.458 53.050 -0.852 0.000 0.883 127 N CB 0.839 38.958 38.487 -0.613 0.000 1.107 127 N HN 0.573 nan 8.380 nan 0.000 0.519 128 Q N -1.427 118.215 119.800 -0.263 0.000 2.626 128 Q HA 0.706 5.046 4.340 -0.001 0.000 0.300 128 Q C -1.788 174.150 176.000 -0.103 0.000 0.988 128 Q CA -1.140 54.569 55.803 -0.156 0.000 0.761 128 Q CB 2.399 31.071 28.738 -0.110 0.000 1.494 128 Q HN -0.108 nan 8.270 nan 0.000 0.439 129 V N 1.072 120.945 119.914 -0.069 0.000 2.789 129 V HA 0.469 4.589 4.120 -0.001 0.000 0.300 129 V C -1.727 174.360 176.094 -0.013 0.000 1.184 129 V CA -0.575 61.705 62.300 -0.034 0.000 0.930 129 V CB 1.861 33.664 31.823 -0.033 0.000 1.041 129 V HN 0.831 nan 8.190 nan 0.000 0.430 130 I N 6.007 126.577 120.570 0.001 0.000 2.352 130 I HA 0.405 4.575 4.170 -0.001 0.000 0.290 130 I C 0.591 176.740 176.117 0.055 0.000 1.036 130 I CA 0.233 61.541 61.300 0.014 0.000 1.336 130 I CB 1.578 39.582 38.000 0.006 0.000 1.407 130 I HN 0.749 nan 8.210 nan 0.000 0.497 131 T N 3.962 118.578 114.554 0.104 0.000 2.919 131 T HA 0.443 4.792 4.350 -0.001 0.000 0.282 131 T C -0.751 174.137 174.700 0.312 0.000 1.020 131 T CA -0.589 61.614 62.100 0.172 0.000 0.994 131 T CB 1.561 70.533 68.868 0.173 0.000 1.180 131 T HN 0.725 nan 8.240 nan 0.000 0.566 132 D N 0.027 120.603 120.400 0.294 0.000 2.506 132 D HA 0.580 5.220 4.640 -0.001 0.000 0.254 132 D C -0.836 175.596 176.300 0.221 0.000 1.089 132 D CA -0.746 53.443 54.000 0.314 0.000 1.050 132 D CB 0.870 41.762 40.800 0.154 0.000 1.221 132 D HN 0.570 nan 8.370 nan 0.000 0.589 133 I N -0.571 119.963 120.570 -0.060 0.000 2.498 133 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 133 I C -1.051 175.006 176.117 -0.100 0.000 1.032 133 I CA -0.525 60.657 61.300 -0.196 0.000 1.073 133 I CB 1.919 39.485 38.000 -0.722 0.000 1.251 133 I HN 0.355 nan 8.210 nan 0.000 0.426 134 T N 8.072 122.602 114.554 -0.040 0.000 2.729 134 T HA 0.392 4.742 4.350 -0.001 0.000 0.296 134 T C -0.308 174.480 174.700 0.146 0.000 0.928 134 T CA -0.280 61.861 62.100 0.068 0.000 1.045 134 T CB 0.287 69.243 68.868 0.148 0.000 0.902 134 T HN 0.213 nan 8.240 nan 0.000 0.500 135 L N 4.080 125.379 121.223 0.128 0.000 2.261 135 L HA 0.442 4.782 4.340 -0.001 0.000 0.289 135 L C 1.283 178.250 176.870 0.162 0.000 1.059 135 L CA -0.100 54.817 54.840 0.129 0.000 0.816 135 L CB 0.261 42.346 42.059 0.043 0.000 1.191 135 L HN 0.730 nan 8.230 nan 0.000 0.431 136 G N 3.601 112.552 108.800 0.252 0.000 2.699 136 G HA2 0.279 4.239 3.960 -0.001 0.000 0.246 136 G HA3 0.279 4.239 3.960 -0.001 0.000 0.246 136 G C 0.222 175.065 174.900 -0.096 0.000 1.219 136 G CA -0.690 44.368 45.100 -0.070 0.000 0.866 136 G HN 0.539 nan 8.290 nan 0.000 0.572 137 I N 1.055 121.515 120.570 -0.183 0.000 2.598 137 I HA 0.160 4.330 4.170 -0.001 0.000 0.284 137 I C 0.416 176.494 176.117 -0.066 0.000 1.140 137 I CA 0.607 61.841 61.300 -0.110 0.000 1.420 137 I CB 0.450 38.373 38.000 -0.128 0.000 1.387 137 I HN 0.453 nan 8.210 nan 0.000 0.553 138 D N 4.125 124.502 120.400 -0.038 0.000 2.970 138 D HA 0.169 4.809 4.640 -0.001 0.000 0.344 138 D C -1.032 175.257 176.300 -0.018 0.000 1.365 138 D CA -0.493 53.493 54.000 -0.025 0.000 0.910 138 D CB 1.538 42.330 40.800 -0.014 0.000 1.445 138 D HN 0.273 nan 8.370 nan 0.000 0.532 139 E N 1.346 121.538 120.200 -0.014 0.000 2.390 139 E HA 0.175 4.524 4.350 -0.001 0.000 0.261 139 E C -1.541 175.050 176.600 -0.015 0.000 1.076 139 E CA -1.261 55.131 56.400 -0.013 0.000 0.905 139 E CB 0.786 30.479 29.700 -0.011 0.000 0.984 139 E HN 0.238 nan 8.360 nan 0.000 0.427 140 P HA -0.193 nan 4.420 nan 0.000 0.220 140 P C 0.655 177.942 177.300 -0.022 0.000 1.144 140 P CA 1.360 64.446 63.100 -0.023 0.000 0.800 140 P CB 0.343 32.028 31.700 -0.026 0.000 0.772 141 N N -0.358 118.332 118.700 -0.016 0.000 2.432 141 N HA -0.032 4.708 4.740 -0.001 0.000 0.174 141 N C 1.606 177.108 175.510 -0.012 0.000 1.037 141 N CA 0.551 53.592 53.050 -0.014 0.000 0.892 141 N CB -1.079 37.402 38.487 -0.011 0.000 1.049 141 N HN 0.011 nan 8.380 nan 0.000 0.442 142 V N 2.113 122.021 119.914 -0.011 0.000 2.270 142 V HA -0.118 4.002 4.120 -0.001 0.000 0.245 142 V C 2.728 178.817 176.094 -0.008 0.000 1.043 142 V CA 1.612 63.907 62.300 -0.008 0.000 1.014 142 V CB -0.607 31.212 31.823 -0.006 0.000 0.645 142 V HN 0.158 nan 8.190 nan 0.000 0.447 143 M N 0.195 119.789 119.600 -0.009 0.000 2.149 143 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 143 M C 2.294 178.586 176.300 -0.013 0.000 1.064 143 M CA 2.075 57.370 55.300 -0.008 0.000 1.102 143 M CB -0.638 31.956 32.600 -0.010 0.000 1.369 143 M HN 0.412 nan 8.290 nan 0.000 0.408 144 A N -0.437 122.372 122.820 -0.017 0.000 2.070 144 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 144 A C 2.128 179.702 177.584 -0.016 0.000 1.159 144 A CA 1.255 53.279 52.037 -0.021 0.000 0.656 144 A CB -0.380 18.606 19.000 -0.024 0.000 0.800 144 A HN 0.430 nan 8.150 nan 0.000 0.453 145 Q N 0.012 119.805 119.800 -0.012 0.000 2.033 145 Q HA -0.051 4.288 4.340 -0.001 0.000 0.196 145 Q C 1.893 177.888 176.000 -0.009 0.000 0.970 145 Q CA 1.504 57.301 55.803 -0.009 0.000 0.828 145 Q CB -0.350 28.384 28.738 -0.006 0.000 0.895 145 Q HN 0.718 nan 8.270 nan 0.000 0.440 146 K N 0.408 120.802 120.400 -0.009 0.000 2.209 146 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 146 K C 1.984 178.573 176.600 -0.020 0.000 1.048 146 K CA 0.880 57.159 56.287 -0.014 0.000 0.940 146 K CB -0.056 32.437 32.500 -0.012 0.000 0.729 146 K HN 0.112 nan 8.250 nan 0.000 0.451 147 A N 1.122 123.932 122.820 -0.016 0.000 1.845 147 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 147 A C 2.340 179.922 177.584 -0.004 0.000 1.195 147 A CA 1.504 53.532 52.037 -0.014 0.000 0.616 147 A CB -0.738 18.253 19.000 -0.015 0.000 0.832 147 A HN 0.068 nan 8.150 nan 0.000 0.443 148 V N 0.403 120.314 119.914 -0.005 0.000 2.594 148 V HA -0.248 3.871 4.120 -0.001 0.000 0.253 148 V C 2.393 178.492 176.094 0.009 0.000 1.069 148 V CA 2.225 64.525 62.300 0.001 0.000 1.082 148 V CB -0.868 30.953 31.823 -0.004 0.000 0.680 148 V HN 0.755 nan 8.190 nan 0.000 0.469 149 E N 0.596 120.798 120.200 0.003 0.000 2.001 149 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 149 E C 2.259 178.872 176.600 0.022 0.000 0.994 149 E CA 1.093 57.497 56.400 0.006 0.000 0.815 149 E CB -0.036 29.660 29.700 -0.006 0.000 0.770 149 E HN 0.354 nan 8.360 nan 0.000 0.453 150 K N 0.443 120.845 120.400 0.005 0.000 2.160 150 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 150 K C 2.201 178.898 176.600 0.162 0.000 1.047 150 K CA 0.886 57.190 56.287 0.027 0.000 0.930 150 K CB -0.673 31.741 32.500 -0.143 0.000 0.720 150 K HN 0.168 nan 8.250 nan 0.000 0.450 151 V N 1.611 121.584 119.914 0.098 0.000 2.407 151 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 151 V C 2.503 178.645 176.094 0.080 0.000 1.055 151 V CA 1.738 64.099 62.300 0.103 0.000 1.049 151 V CB -0.414 31.442 31.823 0.055 0.000 0.662 151 V HN 0.374 nan 8.190 nan 0.000 0.455 152 K N -0.314 120.120 120.400 0.057 0.000 2.296 152 K HA -0.074 4.246 4.320 -0.001 0.000 0.200 152 K C 1.664 178.284 176.600 0.033 0.000 1.048 152 K CA 0.752 57.059 56.287 0.033 0.000 0.966 152 K CB -0.003 32.508 32.500 0.019 0.000 0.754 152 K HN 0.314 nan 8.250 nan 0.000 0.466 153 L N 0.010 121.280 121.223 0.077 0.000 2.610 153 L HA 0.126 4.466 4.340 -0.001 0.000 0.232 153 L C 1.389 178.246 176.870 -0.022 0.000 1.149 153 L CA 1.387 56.268 54.840 0.068 0.000 0.872 153 L CB 0.329 42.494 42.059 0.176 0.000 0.992 153 L HN 0.524 nan 8.230 nan 0.000 0.447 154 G N -2.196 106.591 108.800 -0.022 0.000 2.307 154 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.210 154 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.210 154 G C 0.385 175.191 174.900 -0.157 0.000 1.005 154 G CA -0.456 44.561 45.100 -0.138 0.000 0.634 154 G HN 0.123 nan 8.290 nan 0.000 0.496 155 F N 2.375 122.307 119.950 -0.031 0.000 2.563 155 F HA 0.411 4.937 4.527 -0.001 0.000 0.363 155 F C 1.479 177.283 175.800 0.006 0.000 1.123 155 F CA 1.109 59.105 58.000 -0.006 0.000 1.307 155 F CB 0.846 39.846 39.000 -0.001 0.000 1.115 155 F HN 0.318 nan 8.300 nan 0.000 0.592 156 D N -2.045 118.468 120.400 0.187 0.000 2.520 156 D HA 0.134 4.773 4.640 -0.001 0.000 0.223 156 D C -0.248 176.130 176.300 0.130 0.000 1.186 156 D CA -0.039 54.033 54.000 0.121 0.000 0.821 156 D CB 0.284 41.124 40.800 0.068 0.000 1.072 156 D HN 0.310 nan 8.370 nan 0.000 0.518 157 T N 0.730 115.392 114.554 0.180 0.000 2.937 157 T HA 0.518 4.868 4.350 -0.001 0.000 0.297 157 T C -0.915 173.865 174.700 0.134 0.000 0.991 157 T CA -0.551 61.635 62.100 0.144 0.000 0.990 157 T CB 1.533 70.483 68.868 0.137 0.000 0.991 157 T HN 0.039 nan 8.240 nan 0.000 0.440 158 L N 2.804 124.076 121.223 0.082 0.000 2.362 158 L HA 0.593 4.933 4.340 -0.001 0.000 0.275 158 L C 0.042 176.937 176.870 0.042 0.000 0.998 158 L CA -0.952 53.912 54.840 0.039 0.000 0.820 158 L CB 2.129 44.201 42.059 0.021 0.000 1.270 158 L HN 0.416 nan 8.230 nan 0.000 0.415 159 K N 4.321 124.741 120.400 0.033 0.000 2.300 159 K HA 0.482 4.802 4.320 -0.001 0.000 0.264 159 K C -0.766 175.860 176.600 0.043 0.000 1.083 159 K CA -0.356 55.956 56.287 0.043 0.000 0.958 159 K CB 0.401 32.930 32.500 0.049 0.000 1.318 159 K HN 0.490 nan 8.250 nan 0.000 0.448 160 I N 4.607 125.197 120.570 0.034 0.000 2.396 160 I HA 0.098 4.267 4.170 -0.001 0.000 0.289 160 I C 0.340 176.464 176.117 0.011 0.000 1.056 160 I CA -0.397 60.918 61.300 0.026 0.000 1.365 160 I CB 0.782 38.797 38.000 0.024 0.000 1.407 160 I HN 0.265 nan 8.210 nan 0.000 0.509 161 K N 7.296 127.693 120.400 -0.005 0.000 2.250 161 K HA 0.304 4.624 4.320 -0.001 0.000 0.280 161 K C -0.232 176.331 176.600 -0.061 0.000 1.098 161 K CA -0.232 56.023 56.287 -0.054 0.000 0.916 161 K CB 1.081 33.513 32.500 -0.114 0.000 1.209 161 K HN 0.542 nan 8.250 nan 0.000 0.461 162 V N -1.119 118.764 119.914 -0.052 0.000 3.302 162 V HA 0.935 5.055 4.120 -0.001 0.000 0.316 162 V C 0.821 176.883 176.094 -0.054 0.000 1.111 162 V CA -0.023 62.278 62.300 0.002 0.000 1.029 162 V CB 1.494 33.397 31.823 0.134 0.000 1.170 162 V HN 0.796 nan 8.190 nan 0.000 0.452 163 G N -0.818 108.014 108.800 0.053 0.000 2.789 163 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.218 163 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.218 163 G C 0.473 175.424 174.900 0.085 0.000 0.980 163 G CA 0.867 45.976 45.100 0.015 0.000 0.848 163 G HN 1.408 nan 8.290 nan 0.000 0.591 164 T N -1.656 112.964 114.554 0.110 0.000 2.818 164 T HA 0.538 4.888 4.350 -0.001 0.000 0.246 164 T C 1.243 176.006 174.700 0.105 0.000 1.036 164 T CA 1.295 63.439 62.100 0.074 0.000 1.160 164 T CB 0.781 69.672 68.868 0.038 0.000 0.869 164 T HN 1.560 nan 8.240 nan 0.000 0.419 165 G N 0.622 109.494 108.800 0.119 0.000 2.768 165 G HA2 0.499 4.459 3.960 -0.001 0.000 0.297 165 G HA3 0.499 4.459 3.960 -0.001 0.000 0.297 165 G C 0.568 175.485 174.900 0.029 0.000 1.430 165 G CA -0.481 44.664 45.100 0.074 0.000 1.030 165 G HN 0.502 nan 8.290 nan 0.000 0.553 166 I N -0.286 120.226 120.570 -0.096 0.000 2.300 166 I HA -0.248 3.922 4.170 -0.001 0.000 0.252 166 I C 1.972 178.012 176.117 -0.129 0.000 1.119 166 I CA 1.813 62.964 61.300 -0.248 0.000 1.384 166 I CB -0.333 37.418 38.000 -0.415 0.000 1.062 166 I HN 0.478 nan 8.210 nan 0.000 0.426 167 E N 2.547 122.701 120.200 -0.078 0.000 2.023 167 E HA -0.161 4.189 4.350 -0.001 0.000 0.196 167 E C 2.430 179.010 176.600 -0.034 0.000 1.003 167 E CA 1.804 58.173 56.400 -0.052 0.000 0.809 167 E CB -0.640 29.039 29.700 -0.034 0.000 0.755 167 E HN 0.636 nan 8.360 nan 0.000 0.449 168 A N 1.439 124.251 122.820 -0.013 0.000 1.873 168 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 168 A C 1.783 179.371 177.584 0.006 0.000 1.186 168 A CA 1.700 53.735 52.037 -0.003 0.000 0.616 168 A CB -0.651 18.355 19.000 0.009 0.000 0.823 168 A HN 0.133 nan 8.150 nan 0.000 0.442 169 D N 0.334 120.759 120.400 0.042 0.000 2.116 169 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 169 D C 1.853 178.170 176.300 0.028 0.000 0.998 169 D CA 1.534 55.588 54.000 0.091 0.000 0.836 169 D CB -0.415 40.535 40.800 0.250 0.000 0.951 169 D HN 0.535 nan 8.370 nan 0.000 0.449 170 I N 1.176 121.729 120.570 -0.028 0.000 2.361 170 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 170 I C 2.548 178.601 176.117 -0.107 0.000 1.133 170 I CA 0.791 62.045 61.300 -0.077 0.000 1.413 170 I CB -0.209 37.741 38.000 -0.084 0.000 1.073 170 I HN -0.076 nan 8.210 nan 0.000 0.424 171 A N 1.102 123.881 122.820 -0.069 0.000 1.877 171 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 171 A C 2.405 179.941 177.584 -0.079 0.000 1.186 171 A CA 1.352 53.348 52.037 -0.069 0.000 0.620 171 A CB -0.509 18.468 19.000 -0.038 0.000 0.822 171 A HN 0.298 nan 8.150 nan 0.000 0.443 172 R N -0.594 119.874 120.500 -0.053 0.000 2.082 172 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 172 R C 2.089 178.343 176.300 -0.077 0.000 1.136 172 R CA 1.668 57.740 56.100 -0.046 0.000 0.935 172 R CB -0.893 29.398 30.300 -0.015 0.000 0.842 172 R HN 0.375 nan 8.270 nan 0.000 0.430 173 V N 1.846 121.704 119.914 -0.094 0.000 2.252 173 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 173 V C 2.265 178.202 176.094 -0.260 0.000 1.056 173 V CA 1.930 64.148 62.300 -0.137 0.000 1.022 173 V CB -0.527 31.218 31.823 -0.130 0.000 0.641 173 V HN 0.357 nan 8.190 nan 0.000 0.445 174 K N 0.163 120.306 120.400 -0.428 0.000 2.044 174 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 174 K C 2.323 178.801 176.600 -0.202 0.000 1.049 174 K CA 1.680 57.635 56.287 -0.552 0.000 0.927 174 K CB -0.539 31.684 32.500 -0.462 0.000 0.713 174 K HN 0.500 nan 8.250 nan 0.000 0.443 175 A N 1.779 124.520 122.820 -0.132 0.000 1.851 175 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 175 A C 2.193 179.737 177.584 -0.066 0.000 1.195 175 A CA 1.523 53.517 52.037 -0.071 0.000 0.622 175 A CB -0.742 18.226 19.000 -0.053 0.000 0.831 175 A HN 0.196 nan 8.150 nan 0.000 0.444 176 I N -0.931 119.597 120.570 -0.070 0.000 2.151 176 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 176 I C 2.674 178.748 176.117 -0.071 0.000 1.080 176 I CA 1.957 63.224 61.300 -0.056 0.000 1.339 176 I CB -0.353 37.622 38.000 -0.042 0.000 1.039 176 I HN 0.309 nan 8.210 nan 0.000 0.409 177 R N 1.502 121.950 120.500 -0.087 0.000 2.159 177 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 177 R C 1.867 178.053 176.300 -0.191 0.000 1.131 177 R CA 1.604 57.631 56.100 -0.121 0.000 0.982 177 R CB -0.396 29.893 30.300 -0.018 0.000 0.868 177 R HN 0.454 nan 8.270 nan 0.000 0.453 178 E N -0.866 119.271 120.200 -0.106 0.000 2.112 178 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 178 E C 1.583 178.132 176.600 -0.085 0.000 0.979 178 E CA 1.076 57.424 56.400 -0.088 0.000 0.814 178 E CB -0.079 29.605 29.700 -0.026 0.000 0.762 178 E HN 0.432 nan 8.360 nan 0.000 0.460 179 A N 0.855 123.635 122.820 -0.068 0.000 2.238 179 A HA 0.017 4.336 4.320 -0.001 0.000 0.208 179 A C 1.940 179.493 177.584 -0.051 0.000 1.177 179 A CA 0.791 52.799 52.037 -0.049 0.000 0.804 179 A CB 0.001 18.980 19.000 -0.034 0.000 0.823 179 A HN 0.224 nan 8.150 nan 0.000 0.482 180 V N -5.394 114.474 119.914 -0.077 0.000 3.411 180 V HA 0.568 4.688 4.120 -0.001 0.000 0.287 180 V C 0.865 176.905 176.094 -0.089 0.000 1.543 180 V CA 0.365 62.629 62.300 -0.061 0.000 1.028 180 V CB -0.878 30.922 31.823 -0.038 0.000 0.840 180 V HN 1.563 nan 8.190 nan 0.000 0.435 181 G N 0.996 109.686 108.800 -0.182 0.000 2.888 181 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.441 181 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.441 181 G C -0.496 174.245 174.900 -0.264 0.000 1.461 181 G CA 0.098 45.049 45.100 -0.248 0.000 0.897 181 G HN 0.496 nan 8.290 nan 0.000 0.547 182 F N 0.539 120.518 119.950 0.047 0.000 2.697 182 F HA 0.246 4.773 4.527 -0.001 0.000 0.297 182 F C 1.724 177.548 175.800 0.039 0.000 1.203 182 F CA 0.352 58.380 58.000 0.046 0.000 1.421 182 F CB 0.355 39.377 39.000 0.036 0.000 1.033 182 F HN 0.374 nan 8.300 nan 0.000 0.512 183 D N -0.206 120.275 120.400 0.136 0.000 2.398 183 D HA 0.142 4.781 4.640 -0.001 0.000 0.210 183 D C 0.583 176.933 176.300 0.083 0.000 1.094 183 D CA 0.540 54.601 54.000 0.102 0.000 0.839 183 D CB 1.141 41.983 40.800 0.070 0.000 0.963 183 D HN 0.056 nan 8.370 nan 0.000 0.506 184 I N 1.607 122.225 120.570 0.079 0.000 2.362 184 I HA 0.187 4.356 4.170 -0.001 0.000 0.289 184 I C 0.593 176.765 176.117 0.092 0.000 0.994 184 I CA -0.737 60.608 61.300 0.075 0.000 1.158 184 I CB 1.708 39.740 38.000 0.053 0.000 1.315 184 I HN -0.405 nan 8.210 nan 0.000 0.451 185 K N 5.979 126.434 120.400 0.093 0.000 2.382 185 K HA 0.459 4.779 4.320 -0.001 0.000 0.275 185 K C -0.997 175.658 176.600 0.090 0.000 1.009 185 K CA -0.118 56.226 56.287 0.096 0.000 0.970 185 K CB 0.778 33.330 32.500 0.086 0.000 0.934 185 K HN 0.444 nan 8.250 nan 0.000 0.479 186 L N 4.908 126.188 121.223 0.095 0.000 2.406 186 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 186 L C -0.481 176.438 176.870 0.082 0.000 0.980 186 L CA -0.856 54.034 54.840 0.083 0.000 0.831 186 L CB 1.795 43.905 42.059 0.085 0.000 1.253 186 L HN 0.640 nan 8.230 nan 0.000 0.406 187 R N 3.615 124.156 120.500 0.069 0.000 2.562 187 R HA 0.829 5.169 4.340 -0.001 0.000 0.298 187 R C -1.501 174.831 176.300 0.053 0.000 0.961 187 R CA -0.841 55.297 56.100 0.063 0.000 0.881 187 R CB 1.816 32.149 30.300 0.055 0.000 1.159 187 R HN 0.452 nan 8.270 nan 0.000 0.450 188 L N 1.418 122.673 121.223 0.054 0.000 2.352 188 L HA 0.485 4.824 4.340 -0.001 0.000 0.269 188 L C -0.473 176.388 176.870 -0.016 0.000 1.034 188 L CA -0.825 54.037 54.840 0.036 0.000 0.806 188 L CB 1.590 43.699 42.059 0.083 0.000 1.244 188 L HN 0.716 nan 8.230 nan 0.000 0.447 189 D N 0.507 120.869 120.400 -0.065 0.000 2.616 189 D HA 0.382 5.022 4.640 -0.001 0.000 0.238 189 D C -0.249 175.921 176.300 -0.215 0.000 1.354 189 D CA -0.353 53.579 54.000 -0.114 0.000 0.970 189 D CB 2.202 42.974 40.800 -0.048 0.000 1.369 189 D HN 0.548 nan 8.370 nan 0.000 0.585 190 A N 3.423 126.011 122.820 -0.388 0.000 2.308 190 A HA 0.178 4.498 4.320 -0.001 0.000 0.217 190 A C 0.788 178.155 177.584 -0.362 0.000 1.216 190 A CA 0.006 51.703 52.037 -0.568 0.000 0.864 190 A CB -0.414 17.786 19.000 -1.335 0.000 0.902 190 A HN 0.695 nan 8.150 nan 0.000 0.499 191 N N 0.071 118.638 118.700 -0.221 0.000 2.714 191 N HA -0.248 4.492 4.740 -0.001 0.000 0.252 191 N C -0.126 175.319 175.510 -0.109 0.000 1.014 191 N CA 1.132 54.114 53.050 -0.113 0.000 0.735 191 N CB -1.594 36.857 38.487 -0.060 0.000 0.924 191 N HN 0.694 nan 8.380 nan 0.000 0.540 192 Q N -4.610 115.103 119.800 -0.145 0.000 2.506 192 Q HA -0.302 4.038 4.340 -0.001 0.000 0.268 192 Q C 0.962 176.905 176.000 -0.095 0.000 1.002 192 Q CA 0.891 56.638 55.803 -0.092 0.000 1.052 192 Q CB -1.738 26.985 28.738 -0.025 0.000 1.383 192 Q HN 0.650 nan 8.270 nan 0.000 0.537 193 A N -0.683 122.008 122.820 -0.215 0.000 2.021 193 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 193 A C 0.365 178.020 177.584 0.119 0.000 1.163 193 A CA 0.564 52.534 52.037 -0.112 0.000 0.676 193 A CB 0.151 19.040 19.000 -0.186 0.000 0.818 193 A HN 0.412 nan 8.150 nan 0.000 0.453 194 W N 0.492 121.803 121.300 0.018 0.000 2.509 194 W HA 0.504 5.164 4.660 -0.001 0.000 0.351 194 W C 0.510 177.043 176.519 0.024 0.000 1.107 194 W CA -0.672 56.686 57.345 0.020 0.000 1.264 194 W CB -0.214 29.262 29.460 0.028 0.000 1.312 194 W HN 0.154 nan 8.180 nan 0.000 0.608 195 T N -1.553 113.159 114.554 0.264 0.000 2.882 195 T HA 0.205 4.554 4.350 -0.001 0.000 0.287 195 T C -1.791 173.014 174.700 0.176 0.000 1.014 195 T CA -1.311 60.877 62.100 0.146 0.000 1.049 195 T CB 1.603 70.517 68.868 0.077 0.000 1.001 195 T HN 0.007 nan 8.240 nan 0.000 0.525 196 P HA -0.054 nan 4.420 nan 0.000 0.215 196 P C 1.409 178.872 177.300 0.272 0.000 1.153 196 P CA 1.267 64.491 63.100 0.206 0.000 0.853 196 P CB 0.094 31.848 31.700 0.089 0.000 0.788 197 K N -0.984 119.507 120.400 0.152 0.000 2.103 197 K HA -0.096 4.224 4.320 -0.001 0.000 0.204 197 K C 1.673 178.325 176.600 0.086 0.000 1.052 197 K CA 1.105 57.498 56.287 0.176 0.000 0.945 197 K CB -0.451 32.095 32.500 0.077 0.000 0.722 197 K HN 0.084 nan 8.250 nan 0.000 0.443 198 D N 0.923 121.347 120.400 0.039 0.000 2.117 198 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 198 D C 1.821 178.017 176.300 -0.172 0.000 0.987 198 D CA 1.135 55.087 54.000 -0.081 0.000 0.829 198 D CB -0.103 40.643 40.800 -0.089 0.000 0.961 198 D HN 0.155 nan 8.370 nan 0.000 0.460 199 A N 0.539 123.385 122.820 0.044 0.000 1.883 199 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 199 A C 2.548 180.162 177.584 0.049 0.000 1.186 199 A CA 1.744 53.894 52.037 0.188 0.000 0.624 199 A CB -0.873 18.417 19.000 0.485 0.000 0.822 199 A HN 0.162 nan 8.150 nan 0.000 0.444 200 V N 0.316 120.281 119.914 0.084 0.000 2.343 200 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 200 V C 2.526 178.609 176.094 -0.018 0.000 1.051 200 V CA 2.431 64.754 62.300 0.038 0.000 1.036 200 V CB -0.777 31.077 31.823 0.052 0.000 0.654 200 V HN 0.700 nan 8.190 nan 0.000 0.451 201 K N 0.372 120.744 120.400 -0.047 0.000 2.032 201 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 201 K C 2.211 178.737 176.600 -0.124 0.000 1.048 201 K CA 1.728 57.969 56.287 -0.076 0.000 0.927 201 K CB -0.371 32.074 32.500 -0.091 0.000 0.712 201 K HN 0.424 nan 8.250 nan 0.000 0.441 202 A N 1.478 124.150 122.820 -0.247 0.000 1.845 202 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 202 A C 2.126 179.635 177.584 -0.125 0.000 1.195 202 A CA 1.678 53.530 52.037 -0.309 0.000 0.616 202 A CB -0.720 17.815 19.000 -0.776 0.000 0.832 202 A HN 0.368 nan 8.150 nan 0.000 0.443 203 I N -0.281 120.255 120.570 -0.056 0.000 2.248 203 I HA -0.375 3.794 4.170 -0.001 0.000 0.248 203 I C 2.738 178.882 176.117 0.044 0.000 1.107 203 I CA 1.838 63.170 61.300 0.053 0.000 1.373 203 I CB -0.466 37.589 38.000 0.091 0.000 1.055 203 I HN 0.494 nan 8.210 nan 0.000 0.418 204 Q N 0.281 120.089 119.800 0.014 0.000 2.172 204 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 204 Q C 2.441 178.462 176.000 0.036 0.000 0.964 204 Q CA 1.262 57.077 55.803 0.019 0.000 0.855 204 Q CB -0.173 28.565 28.738 0.000 0.000 0.918 204 Q HN 0.569 nan 8.270 nan 0.000 0.444 205 A N 0.476 123.313 122.820 0.027 0.000 2.015 205 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 205 A C 1.571 179.256 177.584 0.168 0.000 1.163 205 A CA 1.052 53.124 52.037 0.058 0.000 0.646 205 A CB -0.041 18.961 19.000 0.004 0.000 0.806 205 A HN 0.222 nan 8.150 nan 0.000 0.448 206 L N -0.813 120.518 121.223 0.180 0.000 2.628 206 L HA 0.326 4.666 4.340 -0.001 0.000 0.229 206 L C 2.281 179.345 176.870 0.324 0.000 1.137 206 L CA 0.631 55.691 54.840 0.366 0.000 0.909 206 L CB -0.827 41.352 42.059 0.199 0.000 1.137 206 L HN 0.328 nan 8.230 nan 0.000 0.470 207 A N 1.509 124.425 122.820 0.161 0.000 1.877 207 A HA -0.342 3.977 4.320 -0.001 0.000 0.218 207 A C 1.797 179.400 177.584 0.032 0.000 1.301 207 A CA 2.489 54.570 52.037 0.073 0.000 0.699 207 A CB -1.159 17.854 19.000 0.023 0.000 0.844 207 A HN 0.606 nan 8.150 nan 0.000 0.464 208 D N -2.331 118.023 120.400 -0.077 0.000 2.407 208 D HA -0.106 4.534 4.640 -0.001 0.000 0.234 208 D C 0.765 176.934 176.300 -0.219 0.000 1.029 208 D CA 0.748 54.629 54.000 -0.198 0.000 0.937 208 D CB -0.545 40.092 40.800 -0.271 0.000 0.882 208 D HN 0.591 nan 8.370 nan 0.000 0.531 209 Y N 0.142 120.525 120.300 0.138 0.000 2.461 209 Y HA 0.169 4.719 4.550 -0.001 0.000 0.277 209 Y C 0.841 176.916 175.900 0.292 0.000 1.182 209 Y CA -0.205 58.068 58.100 0.287 0.000 1.276 209 Y CB -0.371 38.198 38.460 0.182 0.000 1.087 209 Y HN 0.036 nan 8.280 nan 0.000 0.519 210 Q N 1.219 121.159 119.800 0.234 0.000 2.443 210 Q HA -0.202 4.138 4.340 -0.001 0.000 0.337 210 Q C -0.997 175.118 176.000 0.192 0.000 1.401 210 Q CA -0.202 55.701 55.803 0.168 0.000 0.943 210 Q CB -1.012 27.822 28.738 0.159 0.000 1.177 210 Q HN 0.240 nan 8.270 nan 0.000 0.394 211 I N 1.779 122.453 120.570 0.173 0.000 2.496 211 I HA -0.015 4.155 4.170 -0.001 0.000 0.285 211 I C 1.633 177.815 176.117 0.109 0.000 1.080 211 I CA 0.615 62.002 61.300 0.146 0.000 1.404 211 I CB 1.103 39.190 38.000 0.145 0.000 1.403 211 I HN 0.556 nan 8.210 nan 0.000 0.539 212 E N 6.341 126.599 120.200 0.098 0.000 1.999 212 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 212 E C -0.210 176.431 176.600 0.068 0.000 0.995 212 E CA 1.255 57.702 56.400 0.077 0.000 0.825 212 E CB 0.320 30.063 29.700 0.072 0.000 0.777 212 E HN 0.550 nan 8.360 nan 0.000 0.459 213 L N -2.332 118.931 121.223 0.067 0.000 2.322 213 L HA 0.642 4.982 4.340 -0.001 0.000 0.252 213 L C -1.123 175.787 176.870 0.066 0.000 1.055 213 L CA -1.209 53.667 54.840 0.061 0.000 0.849 213 L CB 1.869 43.956 42.059 0.047 0.000 1.446 213 L HN -0.190 nan 8.230 nan 0.000 0.416 214 V N 0.140 120.091 119.914 0.062 0.000 2.483 214 V HA 0.484 4.604 4.120 -0.001 0.000 0.297 214 V C -0.471 175.633 176.094 0.016 0.000 1.027 214 V CA -0.368 61.965 62.300 0.056 0.000 0.855 214 V CB 1.346 33.239 31.823 0.116 0.000 0.995 214 V HN 0.851 nan 8.190 nan 0.000 0.424 215 E N 2.635 122.821 120.200 -0.023 0.000 2.227 215 E HA 0.333 4.682 4.350 -0.001 0.000 0.282 215 E C -0.053 176.502 176.600 -0.075 0.000 1.015 215 E CA -0.634 55.747 56.400 -0.032 0.000 0.823 215 E CB 0.815 30.500 29.700 -0.024 0.000 1.081 215 E HN 0.656 nan 8.360 nan 0.000 0.396 216 Q N 3.649 123.425 119.800 -0.041 0.000 2.402 216 Q HA -0.174 4.166 4.340 -0.001 0.000 0.370 216 Q C -1.923 174.010 176.000 -0.113 0.000 1.334 216 Q CA 0.526 56.301 55.803 -0.047 0.000 1.151 216 Q CB -0.126 28.594 28.738 -0.030 0.000 1.324 216 Q HN 0.424 nan 8.270 nan 0.000 0.332 217 P HA -0.081 nan 4.420 nan 0.000 0.223 217 P C 0.367 177.639 177.300 -0.047 0.000 1.151 217 P CA 1.442 64.456 63.100 -0.144 0.000 0.787 217 P CB 0.124 31.880 31.700 0.092 0.000 0.788 218 V N -4.784 115.135 119.914 0.010 0.000 3.155 218 V HA 0.543 4.662 4.120 -0.001 0.000 0.313 218 V C -0.002 176.100 176.094 0.013 0.000 1.162 218 V CA -1.705 60.620 62.300 0.041 0.000 1.048 218 V CB 1.587 33.459 31.823 0.083 0.000 1.092 218 V HN -0.349 nan 8.190 nan 0.000 0.447 219 K N 1.434 121.846 120.400 0.019 0.000 2.561 219 K HA -0.006 4.314 4.320 -0.001 0.000 0.280 219 K C 1.633 178.234 176.600 0.001 0.000 0.975 219 K CA 0.893 57.184 56.287 0.008 0.000 1.024 219 K CB 0.486 32.991 32.500 0.008 0.000 0.883 219 K HN 0.927 nan 8.250 nan 0.000 0.496 220 R N 2.226 122.723 120.500 -0.005 0.000 2.120 220 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 220 R C 1.042 177.312 176.300 -0.049 0.000 1.123 220 R CA 0.962 57.049 56.100 -0.022 0.000 0.975 220 R CB 0.015 30.297 30.300 -0.029 0.000 0.866 220 R HN 0.310 nan 8.270 nan 0.000 0.446 221 R N 0.815 121.286 120.500 -0.049 0.000 2.297 221 R HA 0.032 4.372 4.340 -0.001 0.000 0.197 221 R C -0.068 176.213 176.300 -0.033 0.000 0.943 221 R CA 0.374 56.440 56.100 -0.057 0.000 1.038 221 R CB -0.227 30.037 30.300 -0.060 0.000 0.957 221 R HN 0.247 nan 8.270 nan 0.000 0.484 222 D N 1.230 121.621 120.400 -0.016 0.000 2.741 222 D HA 0.086 4.726 4.640 -0.001 0.000 0.233 222 D C 1.192 177.498 176.300 0.010 0.000 1.160 222 D CA -0.044 53.955 54.000 -0.002 0.000 1.003 222 D CB -0.088 40.717 40.800 0.007 0.000 1.064 222 D HN 0.009 nan 8.370 nan 0.000 0.503 223 L N 0.583 121.807 121.223 0.002 0.000 2.191 223 L HA -0.087 4.253 4.340 -0.001 0.000 0.212 223 L C 1.990 178.879 176.870 0.031 0.000 1.103 223 L CA 0.783 55.631 54.840 0.013 0.000 0.769 223 L CB -0.165 41.895 42.059 0.000 0.000 0.908 223 L HN 0.234 nan 8.230 nan 0.000 0.438 224 E N 0.615 120.831 120.200 0.026 0.000 2.028 224 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 224 E C 2.264 178.909 176.600 0.075 0.000 0.988 224 E CA 1.333 57.757 56.400 0.040 0.000 0.799 224 E CB -0.360 29.348 29.700 0.014 0.000 0.755 224 E HN 0.401 nan 8.360 nan 0.000 0.447 225 G N 0.526 109.359 108.800 0.056 0.000 2.432 225 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 225 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 225 G C 1.469 176.470 174.900 0.168 0.000 1.135 225 G CA 0.647 45.803 45.100 0.093 0.000 0.767 225 G HN 0.174 nan 8.290 nan 0.000 0.550 226 L N 0.880 122.168 121.223 0.109 0.000 2.017 226 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 226 L C 2.662 179.593 176.870 0.103 0.000 1.073 226 L CA 2.433 57.331 54.840 0.097 0.000 0.745 226 L CB -0.617 41.477 42.059 0.058 0.000 0.894 226 L HN 0.272 nan 8.230 nan 0.000 0.432 227 K N -2.013 118.444 120.400 0.096 0.000 2.097 227 K HA -0.270 4.050 4.320 -0.001 0.000 0.206 227 K C 2.271 178.935 176.600 0.107 0.000 1.049 227 K CA 1.584 57.920 56.287 0.082 0.000 0.933 227 K CB -0.443 32.098 32.500 0.070 0.000 0.717 227 K HN 0.398 nan 8.250 nan 0.000 0.442 228 Y N 1.185 121.500 120.300 0.025 0.000 2.097 228 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 228 Y C 1.867 177.788 175.900 0.035 0.000 1.152 228 Y CA 1.841 59.957 58.100 0.027 0.000 1.136 228 Y CB -0.556 37.921 38.460 0.028 0.000 0.975 228 Y HN -0.151 nan 8.280 nan 0.000 0.498 229 V N -0.132 119.836 119.914 0.090 0.000 2.282 229 V HA -0.394 3.726 4.120 -0.001 0.000 0.249 229 V C 2.296 178.365 176.094 -0.042 0.000 1.057 229 V CA 2.590 64.895 62.300 0.009 0.000 1.032 229 V CB -1.338 30.561 31.823 0.127 0.000 0.645 229 V HN 0.540 nan 8.190 nan 0.000 0.447 230 T N 0.577 115.131 114.554 0.000 0.000 2.720 230 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 230 T C 1.893 176.570 174.700 -0.039 0.000 1.037 230 T CA 1.926 64.023 62.100 -0.005 0.000 1.144 230 T CB -0.365 68.512 68.868 0.014 0.000 0.864 230 T HN 0.727 nan 8.240 nan 0.000 0.444 231 S N 0.527 116.187 115.700 -0.068 0.000 2.562 231 S HA 0.096 4.565 4.470 -0.001 0.000 0.221 231 S C 1.723 176.238 174.600 -0.143 0.000 0.975 231 S CA 0.009 58.160 58.200 -0.082 0.000 0.918 231 S CB -0.055 63.112 63.200 -0.056 0.000 0.772 231 S HN 0.253 nan 8.310 nan 0.000 0.531 232 Q N 1.017 120.682 119.800 -0.224 0.000 2.384 232 Q HA 0.299 4.638 4.340 -0.001 0.000 0.207 232 Q C 0.682 176.601 176.000 -0.136 0.000 0.904 232 Q CA 0.318 55.965 55.803 -0.260 0.000 0.933 232 Q CB 1.018 29.455 28.738 -0.502 0.000 1.077 232 Q HN 0.696 nan 8.270 nan 0.000 0.522 233 V N -2.573 117.290 119.914 -0.085 0.000 3.130 233 V HA 0.485 4.604 4.120 -0.001 0.000 0.310 233 V C 0.486 176.568 176.094 -0.021 0.000 1.158 233 V CA -0.963 61.314 62.300 -0.039 0.000 1.029 233 V CB 2.005 33.821 31.823 -0.012 0.000 1.057 233 V HN -0.080 nan 8.190 nan 0.000 0.436 234 N N 0.455 119.150 118.700 -0.009 0.000 2.422 234 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 234 N C 0.563 176.079 175.510 0.010 0.000 1.080 234 N CA 0.511 53.559 53.050 -0.002 0.000 0.893 234 N CB 0.193 38.678 38.487 -0.003 0.000 0.973 234 N HN 0.873 nan 8.380 nan 0.000 0.456 235 T N 1.299 115.865 114.554 0.020 0.000 2.902 235 T HA 0.027 4.377 4.350 -0.001 0.000 0.301 235 T C 0.023 174.744 174.700 0.035 0.000 1.012 235 T CA 0.290 62.411 62.100 0.036 0.000 1.151 235 T CB 0.733 69.634 68.868 0.055 0.000 0.946 235 T HN 0.052 nan 8.240 nan 0.000 0.542 236 T N 5.182 119.758 114.554 0.037 0.000 2.902 236 T HA 0.165 4.514 4.350 -0.001 0.000 0.301 236 T C 0.277 175.000 174.700 0.040 0.000 1.012 236 T CA -0.151 61.969 62.100 0.033 0.000 1.151 236 T CB -0.022 68.866 68.868 0.033 0.000 0.946 236 T HN 0.281 nan 8.240 nan 0.000 0.542 237 I N 3.998 124.589 120.570 0.034 0.000 2.389 237 I HA 0.373 4.543 4.170 -0.001 0.000 0.288 237 I C 0.018 176.153 176.117 0.030 0.000 0.999 237 I CA -0.676 60.647 61.300 0.038 0.000 1.129 237 I CB 1.508 39.533 38.000 0.041 0.000 1.288 237 I HN 0.649 nan 8.210 nan 0.000 0.444 238 M N 5.515 125.131 119.600 0.026 0.000 2.363 238 M HA 0.717 5.197 4.480 -0.001 0.000 0.343 238 M C -0.611 175.701 176.300 0.020 0.000 1.165 238 M CA -0.424 54.889 55.300 0.022 0.000 1.046 238 M CB 1.888 34.500 32.600 0.020 0.000 1.648 238 M HN 0.684 nan 8.290 nan 0.000 0.452 239 A N 2.990 125.825 122.820 0.025 0.000 2.306 239 A HA 0.477 4.797 4.320 -0.001 0.000 0.314 239 A C -0.517 177.089 177.584 0.038 0.000 1.164 239 A CA -0.496 51.559 52.037 0.030 0.000 0.822 239 A CB 0.998 20.018 19.000 0.033 0.000 1.130 239 A HN 0.961 nan 8.150 nan 0.000 0.496 240 D N 0.123 120.553 120.400 0.049 0.000 3.054 240 D HA 0.032 4.672 4.640 -0.001 0.000 0.209 240 D C 1.178 177.557 176.300 0.132 0.000 1.527 240 D CA 0.458 54.497 54.000 0.065 0.000 1.427 240 D CB -0.149 40.675 40.800 0.041 0.000 1.059 240 D HN 0.450 nan 8.370 nan 0.000 0.243 241 E N 0.178 120.465 120.200 0.145 0.000 2.409 241 E HA 0.043 4.392 4.350 -0.001 0.000 0.198 241 E C 1.737 178.449 176.600 0.186 0.000 1.024 241 E CA 0.540 57.103 56.400 0.272 0.000 0.861 241 E CB -0.002 29.815 29.700 0.195 0.000 0.788 241 E HN 0.019 nan 8.360 nan 0.000 0.521 242 S N -0.599 115.155 115.700 0.089 0.000 2.522 242 S HA 0.008 4.477 4.470 -0.001 0.000 0.227 242 S C 0.380 174.997 174.600 0.030 0.000 0.986 242 S CA 0.103 58.310 58.200 0.012 0.000 0.929 242 S CB 0.089 63.296 63.200 0.012 0.000 0.769 242 S HN 0.335 nan 8.310 nan 0.000 0.529 243 C N 1.510 120.896 119.300 0.142 0.000 2.455 243 C HA 0.558 5.017 4.460 -0.001 0.000 0.321 243 C C 0.608 175.814 174.990 0.360 0.000 1.102 243 C CA -0.895 58.225 59.018 0.169 0.000 1.413 243 C CB -1.458 26.343 27.740 0.101 0.000 1.952 243 C HN 0.373 nan 8.230 nan 0.000 0.428 244 F N 2.292 122.258 119.950 0.027 0.000 2.222 244 F HA 0.207 4.734 4.527 -0.001 0.000 0.285 244 F C 1.421 177.249 175.800 0.047 0.000 1.068 244 F CA 0.935 58.965 58.000 0.051 0.000 1.265 244 F CB -0.323 38.731 39.000 0.090 0.000 1.087 244 F HN 0.612 nan 8.300 nan 0.000 0.511 245 D N -1.510 119.045 120.400 0.258 0.000 2.650 245 D HA 0.484 5.123 4.640 -0.001 0.000 0.255 245 D C 1.088 177.437 176.300 0.083 0.000 1.135 245 D CA -0.124 53.962 54.000 0.144 0.000 1.099 245 D CB 0.124 41.014 40.800 0.149 0.000 1.273 245 D HN 0.008 nan 8.370 nan 0.000 0.628 246 A N -0.735 122.115 122.820 0.050 0.000 1.902 246 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 246 A C 2.028 179.627 177.584 0.026 0.000 1.181 246 A CA 1.783 53.835 52.037 0.024 0.000 0.623 246 A CB -1.035 17.967 19.000 0.004 0.000 0.818 246 A HN 0.604 nan 8.150 nan 0.000 0.443 247 Q N -0.465 119.355 119.800 0.033 0.000 2.084 247 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 247 Q C 1.499 177.510 176.000 0.018 0.000 0.978 247 Q CA 1.477 57.294 55.803 0.023 0.000 0.844 247 Q CB -0.198 28.555 28.738 0.025 0.000 0.898 247 Q HN 0.601 nan 8.270 nan 0.000 0.426 248 D N 0.345 120.762 120.400 0.028 0.000 2.117 248 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 248 D C 1.801 178.112 176.300 0.019 0.000 0.987 248 D CA 1.318 55.327 54.000 0.016 0.000 0.829 248 D CB -0.187 40.633 40.800 0.034 0.000 0.961 248 D HN 0.255 nan 8.370 nan 0.000 0.460 249 A N 0.850 123.688 122.820 0.029 0.000 1.908 249 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 249 A C 2.174 179.765 177.584 0.011 0.000 1.181 249 A CA 1.081 53.131 52.037 0.021 0.000 0.627 249 A CB -0.703 18.308 19.000 0.019 0.000 0.818 249 A HN 0.228 nan 8.150 nan 0.000 0.445 250 L N 0.047 121.276 121.223 0.009 0.000 2.027 250 L HA -0.136 4.204 4.340 -0.001 0.000 0.206 250 L C 2.348 179.220 176.870 0.003 0.000 1.074 250 L CA 2.670 57.513 54.840 0.005 0.000 0.745 250 L CB -0.713 41.348 42.059 0.004 0.000 0.898 250 L HN 0.621 nan 8.230 nan 0.000 0.433 251 E N -0.666 119.535 120.200 0.002 0.000 2.118 251 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 251 E C 2.213 178.814 176.600 0.001 0.000 0.992 251 E CA 1.473 57.872 56.400 -0.001 0.000 0.804 251 E CB -0.193 29.502 29.700 -0.008 0.000 0.741 251 E HN 0.592 nan 8.360 nan 0.000 0.458 252 L N 0.621 121.846 121.223 0.004 0.000 2.093 252 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 252 L C 2.730 179.605 176.870 0.008 0.000 1.085 252 L CA 1.057 55.901 54.840 0.008 0.000 0.755 252 L CB -0.496 41.570 42.059 0.012 0.000 0.904 252 L HN 0.232 nan 8.230 nan 0.000 0.435 253 V N -2.910 117.008 119.914 0.007 0.000 2.548 253 V HA -0.184 3.935 4.120 -0.001 0.000 0.249 253 V C 2.297 178.394 176.094 0.005 0.000 1.055 253 V CA 1.250 63.553 62.300 0.005 0.000 1.065 253 V CB -0.644 31.180 31.823 0.003 0.000 0.681 253 V HN 0.357 nan 8.190 nan 0.000 0.462 254 K N 0.823 121.226 120.400 0.004 0.000 2.057 254 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 254 K C 2.153 178.756 176.600 0.006 0.000 1.049 254 K CA 1.804 58.093 56.287 0.004 0.000 0.931 254 K CB -0.232 32.269 32.500 0.002 0.000 0.714 254 K HN 0.485 nan 8.250 nan 0.000 0.440 255 K N -0.226 120.178 120.400 0.007 0.000 2.459 255 K HA 0.047 4.366 4.320 -0.001 0.000 0.193 255 K C 0.666 177.274 176.600 0.013 0.000 1.030 255 K CA 0.453 56.746 56.287 0.010 0.000 1.026 255 K CB 0.459 32.965 32.500 0.011 0.000 0.809 255 K HN 0.301 nan 8.250 nan 0.000 0.504 256 G N 2.110 110.916 108.800 0.011 0.000 2.356 256 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.296 256 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.296 256 G C 0.659 175.568 174.900 0.016 0.000 1.022 256 G CA 0.815 45.922 45.100 0.012 0.000 0.961 256 G HN 0.280 nan 8.290 nan 0.000 0.510 257 T N -1.531 113.033 114.554 0.018 0.000 2.788 257 T HA 0.198 4.548 4.350 -0.001 0.000 0.268 257 T C 1.460 176.175 174.700 0.026 0.000 1.044 257 T CA 1.803 63.918 62.100 0.024 0.000 1.139 257 T CB -0.086 68.795 68.868 0.021 0.000 0.867 257 T HN 1.569 nan 8.240 nan 0.000 0.454 258 V N -1.921 118.005 119.914 0.021 0.000 3.181 258 V HA 0.535 4.655 4.120 -0.001 0.000 0.307 258 V C -0.609 175.495 176.094 0.017 0.000 1.310 258 V CA -0.955 61.358 62.300 0.022 0.000 1.067 258 V CB 1.964 33.801 31.823 0.024 0.000 1.081 258 V HN -0.146 nan 8.190 nan 0.000 0.453 259 D N -0.156 120.255 120.400 0.017 0.000 2.338 259 D HA 0.282 4.921 4.640 -0.001 0.000 0.208 259 D C 0.277 176.585 176.300 0.013 0.000 0.997 259 D CA 1.068 55.076 54.000 0.014 0.000 0.880 259 D CB 1.519 42.328 40.800 0.015 0.000 0.980 259 D HN 0.394 nan 8.370 nan 0.000 0.509 260 V N 1.443 121.366 119.914 0.016 0.000 3.087 260 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 260 V C -0.897 175.207 176.094 0.016 0.000 1.187 260 V CA -0.882 61.426 62.300 0.014 0.000 0.999 260 V CB 3.309 35.141 31.823 0.016 0.000 1.049 260 V HN -0.115 nan 8.190 nan 0.000 0.431 261 I N 2.899 123.477 120.570 0.014 0.000 2.474 261 I HA 0.429 4.599 4.170 -0.001 0.000 0.294 261 I C -0.288 175.838 176.117 0.015 0.000 1.005 261 I CA -0.499 60.812 61.300 0.018 0.000 1.113 261 I CB 1.962 39.973 38.000 0.018 0.000 1.289 261 I HN 0.673 nan 8.210 nan 0.000 0.436 262 N N 7.042 125.754 118.700 0.020 0.000 2.422 262 N HA 0.416 5.156 4.740 -0.001 0.000 0.266 262 N C -1.036 174.479 175.510 0.008 0.000 1.007 262 N CA -0.250 52.807 53.050 0.012 0.000 0.941 262 N CB 1.034 39.529 38.487 0.014 0.000 1.115 262 N HN 0.460 nan 8.380 nan 0.000 0.492 263 I N 2.694 123.261 120.570 -0.005 0.000 2.359 263 I HA 0.313 4.482 4.170 -0.001 0.000 0.294 263 I C 0.216 176.312 176.117 -0.035 0.000 0.987 263 I CA -0.585 60.706 61.300 -0.015 0.000 1.225 263 I CB 1.325 39.313 38.000 -0.019 0.000 1.366 263 I HN 0.221 nan 8.210 nan 0.000 0.466 264 K N 5.855 126.223 120.400 -0.053 0.000 2.471 264 K HA 0.419 4.739 4.320 -0.001 0.000 0.252 264 K C 0.464 177.014 176.600 -0.084 0.000 0.938 264 K CA -0.657 55.584 56.287 -0.077 0.000 0.796 264 K CB 2.488 34.924 32.500 -0.107 0.000 1.161 264 K HN 0.546 nan 8.250 nan 0.000 0.425 265 L N 1.950 123.129 121.223 -0.074 0.000 2.127 265 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 265 L C 1.811 178.635 176.870 -0.077 0.000 1.089 265 L CA 1.114 55.915 54.840 -0.065 0.000 0.757 265 L CB -0.259 41.766 42.059 -0.057 0.000 0.899 265 L HN 0.686 nan 8.230 nan 0.000 0.434 266 M N -0.656 118.881 119.600 -0.105 0.000 2.476 266 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 266 M C 1.974 178.155 176.300 -0.199 0.000 1.079 266 M CA 1.416 56.635 55.300 -0.134 0.000 1.104 266 M CB -0.702 31.812 32.600 -0.142 0.000 1.409 266 M HN 0.164 nan 8.290 nan 0.000 0.467 267 K N -0.255 120.010 120.400 -0.226 0.000 2.099 267 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 267 K C 2.129 178.627 176.600 -0.169 0.000 1.047 267 K CA 1.433 57.499 56.287 -0.367 0.000 0.963 267 K CB 0.070 32.333 32.500 -0.395 0.000 0.759 267 K HN 0.508 nan 8.250 nan 0.000 0.451 268 C N -1.725 117.536 119.300 -0.065 0.000 2.512 268 C HA 0.408 4.868 4.460 -0.001 0.000 0.276 268 C C 1.432 176.440 174.990 0.031 0.000 1.368 268 C CA 0.070 59.100 59.018 0.020 0.000 1.755 268 C CB -0.348 27.400 27.740 0.013 0.000 2.008 268 C HN 0.549 nan 8.230 nan 0.000 0.511 269 G N -0.277 108.527 108.800 0.007 0.000 2.186 269 G HA2 0.471 4.431 3.960 -0.001 0.000 0.130 269 G HA3 0.471 4.431 3.960 -0.001 0.000 0.130 269 G C 0.500 175.465 174.900 0.109 0.000 1.031 269 G CA 0.131 45.264 45.100 0.055 0.000 0.697 269 G HN 2.379 nan 8.290 nan 0.000 0.494 270 G N -1.345 107.479 108.800 0.040 0.000 2.434 270 G HA2 0.134 4.093 3.960 -0.001 0.000 0.671 270 G HA3 0.134 4.093 3.960 -0.001 0.000 0.671 270 G C 0.777 175.652 174.900 -0.041 0.000 1.280 270 G CA -0.149 44.970 45.100 0.032 0.000 0.975 270 G HN 0.856 nan 8.290 nan 0.000 0.510 271 I N -0.000 120.475 120.570 -0.158 0.000 2.315 271 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 271 I C 2.389 178.367 176.117 -0.231 0.000 1.117 271 I CA 1.579 62.689 61.300 -0.317 0.000 1.404 271 I CB -0.281 37.271 38.000 -0.747 0.000 1.071 271 I HN 0.690 nan 8.210 nan 0.000 0.419 272 H N 1.240 120.193 119.070 -0.194 0.000 2.321 272 H HA -0.167 4.388 4.556 -0.001 0.000 0.300 272 H C 1.985 177.224 175.328 -0.148 0.000 1.087 272 H CA 1.595 57.600 56.048 -0.071 0.000 1.319 272 H CB 0.312 30.051 29.762 -0.038 0.000 1.379 272 H HN 0.273 nan 8.280 nan 0.000 0.501 273 E N 0.360 120.507 120.200 -0.089 0.000 2.112 273 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 273 E C 2.335 178.884 176.600 -0.085 0.000 0.979 273 E CA 0.733 57.076 56.400 -0.095 0.000 0.814 273 E CB -0.195 29.479 29.700 -0.044 0.000 0.762 273 E HN 0.522 nan 8.360 nan 0.000 0.460 274 A N 1.144 123.917 122.820 -0.078 0.000 1.978 274 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 274 A C 2.332 179.869 177.584 -0.077 0.000 1.170 274 A CA 0.976 52.973 52.037 -0.068 0.000 0.636 274 A CB -0.627 18.329 19.000 -0.072 0.000 0.810 274 A HN 0.185 nan 8.150 nan 0.000 0.448 275 L N -0.779 120.378 121.223 -0.109 0.000 2.046 275 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 275 L C 2.609 179.420 176.870 -0.098 0.000 1.077 275 L CA 1.743 56.522 54.840 -0.101 0.000 0.747 275 L CB -0.428 41.560 42.059 -0.120 0.000 0.896 275 L HN 0.369 nan 8.230 nan 0.000 0.432 276 K N 0.258 120.582 120.400 -0.127 0.000 2.009 276 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 276 K C 2.048 178.615 176.600 -0.056 0.000 1.049 276 K CA 1.493 57.722 56.287 -0.097 0.000 0.929 276 K CB -0.315 32.124 32.500 -0.101 0.000 0.714 276 K HN 0.231 nan 8.250 nan 0.000 0.440 277 I N 1.462 122.006 120.570 -0.044 0.000 2.151 277 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 277 I C 2.302 178.404 176.117 -0.025 0.000 1.080 277 I CA 1.389 62.675 61.300 -0.023 0.000 1.339 277 I CB -0.449 37.545 38.000 -0.011 0.000 1.039 277 I HN 0.245 nan 8.210 nan 0.000 0.409 278 N N 0.271 118.951 118.700 -0.033 0.000 2.166 278 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 278 N C 1.901 177.390 175.510 -0.035 0.000 1.019 278 N CA 1.194 54.225 53.050 -0.033 0.000 0.856 278 N CB 0.058 38.523 38.487 -0.037 0.000 0.993 278 N HN 0.242 nan 8.380 nan 0.000 0.426 279 Q N 0.339 120.115 119.800 -0.039 0.000 2.020 279 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 279 Q C 2.271 178.255 176.000 -0.028 0.000 0.982 279 Q CA 1.237 57.019 55.803 -0.036 0.000 0.838 279 Q CB -0.453 28.261 28.738 -0.040 0.000 0.899 279 Q HN 0.526 nan 8.270 nan 0.000 0.423 280 I N 0.249 120.805 120.570 -0.024 0.000 2.163 280 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 280 I C 2.612 178.720 176.117 -0.014 0.000 1.085 280 I CA 0.968 62.258 61.300 -0.016 0.000 1.347 280 I CB -0.359 37.634 38.000 -0.012 0.000 1.044 280 I HN 0.205 nan 8.210 nan 0.000 0.408 281 C N 0.285 119.577 119.300 -0.014 0.000 2.436 281 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 281 C C 2.811 177.791 174.990 -0.016 0.000 1.241 281 C CA 1.181 60.192 59.018 -0.012 0.000 1.721 281 C CB -1.022 26.712 27.740 -0.011 0.000 2.043 281 C HN 0.538 nan 8.230 nan 0.000 0.472 282 E N 0.412 120.597 120.200 -0.024 0.000 2.097 282 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 282 E C 1.878 178.464 176.600 -0.023 0.000 1.000 282 E CA 1.931 58.313 56.400 -0.030 0.000 0.804 282 E CB -0.133 29.542 29.700 -0.041 0.000 0.740 282 E HN 0.588 nan 8.360 nan 0.000 0.454 283 T N -0.036 114.506 114.554 -0.020 0.000 2.915 283 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 283 T C 1.493 176.187 174.700 -0.011 0.000 1.071 283 T CA 1.080 63.171 62.100 -0.015 0.000 1.132 283 T CB -0.075 68.785 68.868 -0.013 0.000 0.878 283 T HN 0.301 nan 8.240 nan 0.000 0.479 284 A N 0.238 123.053 122.820 -0.010 0.000 2.307 284 A HA 0.552 4.872 4.320 -0.001 0.000 0.218 284 A C 1.795 179.376 177.584 -0.006 0.000 1.228 284 A CA 0.577 52.611 52.037 -0.006 0.000 0.857 284 A CB -0.644 18.354 19.000 -0.004 0.000 0.897 284 A HN 0.635 nan 8.150 nan 0.000 0.495 285 G N -0.647 108.147 108.800 -0.009 0.000 2.147 285 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 285 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 285 G C 0.008 174.903 174.900 -0.007 0.000 1.005 285 G CA 0.423 45.518 45.100 -0.008 0.000 0.713 285 G HN 0.500 nan 8.290 nan 0.000 0.515 286 I N 1.244 121.810 120.570 -0.007 0.000 2.330 286 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 286 I C 0.645 176.757 176.117 -0.008 0.000 1.001 286 I CA -0.721 60.576 61.300 -0.004 0.000 1.193 286 I CB 1.040 39.040 38.000 -0.001 0.000 1.345 286 I HN 0.142 nan 8.210 nan 0.000 0.461 287 E N 4.512 124.708 120.200 -0.007 0.000 2.392 287 E HA 0.301 4.650 4.350 -0.001 0.000 0.259 287 E C -0.922 175.675 176.600 -0.005 0.000 1.108 287 E CA -0.423 55.971 56.400 -0.010 0.000 0.916 287 E CB 1.319 31.016 29.700 -0.005 0.000 0.989 287 E HN 0.515 nan 8.360 nan 0.000 0.432 288 C N 1.487 120.782 119.300 -0.009 0.000 2.667 288 C HA 0.596 5.056 4.460 -0.001 0.000 0.323 288 C C -0.240 174.750 174.990 -0.002 0.000 1.214 288 C CA -0.682 58.333 59.018 -0.005 0.000 1.721 288 C CB 1.099 28.833 27.740 -0.011 0.000 2.275 288 C HN 0.738 nan 8.230 nan 0.000 0.491 289 M N 2.727 122.328 119.600 0.001 0.000 2.326 289 M HA 0.628 5.108 4.480 -0.001 0.000 0.306 289 M C -1.338 174.959 176.300 -0.004 0.000 1.054 289 M CA -0.507 54.795 55.300 0.003 0.000 0.922 289 M CB 1.153 33.759 32.600 0.010 0.000 1.632 289 M HN 0.717 nan 8.290 nan 0.000 0.436 290 I N 4.545 125.110 120.570 -0.008 0.000 2.371 290 I HA 0.639 4.809 4.170 -0.001 0.000 0.290 290 I C 0.107 176.208 176.117 -0.026 0.000 1.028 290 I CA 0.523 61.811 61.300 -0.020 0.000 1.345 290 I CB 1.015 39.001 38.000 -0.023 0.000 1.407 290 I HN 0.766 nan 8.210 nan 0.000 0.501 291 G N 5.730 114.509 108.800 -0.034 0.000 3.075 291 G HA2 0.743 4.703 3.960 -0.001 0.000 0.253 291 G HA3 0.743 4.703 3.960 -0.001 0.000 0.253 291 G C -1.289 173.574 174.900 -0.063 0.000 1.353 291 G CA -0.128 44.947 45.100 -0.041 0.000 1.051 291 G HN 0.984 nan 8.290 nan 0.000 0.553 292 C N -2.269 116.989 119.300 -0.069 0.000 3.311 292 C HA 0.797 5.257 4.460 -0.001 0.000 0.325 292 C C -0.660 174.282 174.990 -0.081 0.000 1.352 292 C CA -1.270 57.696 59.018 -0.087 0.000 1.308 292 C CB 1.008 28.680 27.740 -0.114 0.000 1.619 292 C HN 0.630 nan 8.230 nan 0.000 0.469 293 M N 2.101 121.645 119.600 -0.092 0.000 2.300 293 M HA 0.419 4.898 4.480 -0.001 0.000 0.348 293 M C 1.181 177.435 176.300 -0.077 0.000 1.151 293 M CA -0.262 54.987 55.300 -0.085 0.000 1.046 293 M CB 1.304 33.835 32.600 -0.116 0.000 1.647 293 M HN 1.081 nan 8.290 nan 0.000 0.451 294 A N 2.314 125.112 122.820 -0.036 0.000 2.131 294 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 294 A C 1.405 178.962 177.584 -0.045 0.000 1.158 294 A CA 1.480 53.481 52.037 -0.060 0.000 0.665 294 A CB -0.466 18.552 19.000 0.031 0.000 0.795 294 A HN 0.862 nan 8.150 nan 0.000 0.460 295 E N 0.287 120.464 120.200 -0.037 0.000 2.476 295 E HA 0.060 4.409 4.350 -0.001 0.000 0.191 295 E C 0.293 176.862 176.600 -0.053 0.000 1.064 295 E CA 0.387 56.766 56.400 -0.035 0.000 0.866 295 E CB 0.104 29.781 29.700 -0.037 0.000 0.952 295 E HN 0.907 nan 8.360 nan 0.000 0.492 296 E N -0.283 119.876 120.200 -0.069 0.000 2.227 296 E HA 0.451 4.800 4.350 -0.001 0.000 0.268 296 E C -0.148 176.406 176.600 -0.076 0.000 0.907 296 E CA -0.837 55.522 56.400 -0.069 0.000 0.786 296 E CB 1.600 31.256 29.700 -0.074 0.000 1.191 296 E HN -0.021 nan 8.360 nan 0.000 0.411 297 T N -0.650 113.865 114.554 -0.065 0.000 2.844 297 T HA 0.238 4.587 4.350 -0.001 0.000 0.274 297 T C 1.251 175.912 174.700 -0.065 0.000 0.991 297 T CA 0.053 62.112 62.100 -0.067 0.000 0.983 297 T CB 0.693 69.526 68.868 -0.058 0.000 1.310 297 T HN 0.457 nan 8.240 nan 0.000 0.596 298 T N 1.165 115.682 114.554 -0.061 0.000 2.719 298 T HA -0.255 4.095 4.350 -0.001 0.000 0.254 298 T C 1.793 176.471 174.700 -0.037 0.000 1.106 298 T CA 2.410 64.479 62.100 -0.051 0.000 1.146 298 T CB -0.909 67.928 68.868 -0.052 0.000 0.839 298 T HN 0.525 nan 8.240 nan 0.000 0.473 299 I N 1.478 122.028 120.570 -0.033 0.000 2.039 299 I HA -0.113 4.057 4.170 -0.001 0.000 0.233 299 I C 2.915 179.035 176.117 0.005 0.000 1.040 299 I CA 2.028 63.330 61.300 0.003 0.000 1.308 299 I CB -1.409 36.599 38.000 0.014 0.000 1.035 299 I HN 0.376 nan 8.210 nan 0.000 0.392 300 G N 1.119 109.910 108.800 -0.015 0.000 2.599 300 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 300 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 300 G C 1.622 176.498 174.900 -0.039 0.000 1.193 300 G CA 1.253 46.337 45.100 -0.027 0.000 0.778 300 G HN 0.329 nan 8.290 nan 0.000 0.589 301 I N 1.350 121.882 120.570 -0.063 0.000 2.335 301 I HA -0.134 4.035 4.170 -0.001 0.000 0.251 301 I C 2.842 178.918 176.117 -0.069 0.000 1.129 301 I CA 1.686 62.933 61.300 -0.087 0.000 1.402 301 I CB -1.541 36.383 38.000 -0.128 0.000 1.069 301 I HN 0.149 nan 8.210 nan 0.000 0.424 302 T N 1.150 115.683 114.554 -0.036 0.000 2.770 302 T HA -0.025 4.325 4.350 -0.001 0.000 0.263 302 T C 2.119 176.841 174.700 0.036 0.000 1.039 302 T CA 1.393 63.479 62.100 -0.023 0.000 1.142 302 T CB -0.223 68.670 68.868 0.041 0.000 0.868 302 T HN 0.437 nan 8.240 nan 0.000 0.435 303 A N 1.663 124.536 122.820 0.089 0.000 1.883 303 A HA 0.080 4.399 4.320 -0.001 0.000 0.217 303 A C 2.641 180.269 177.584 0.074 0.000 1.186 303 A CA 1.984 54.097 52.037 0.128 0.000 0.624 303 A CB -1.193 17.841 19.000 0.058 0.000 0.822 303 A HN 0.505 nan 8.150 nan 0.000 0.444 304 A N -0.338 122.485 122.820 0.006 0.000 1.933 304 A HA 0.162 4.482 4.320 -0.001 0.000 0.218 304 A C 2.448 180.021 177.584 -0.018 0.000 1.175 304 A CA 2.037 54.063 52.037 -0.017 0.000 0.628 304 A CB -0.894 18.079 19.000 -0.045 0.000 0.814 304 A HN 1.095 nan 8.150 nan 0.000 0.444 305 A N -1.414 121.372 122.820 -0.057 0.000 1.969 305 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 305 A C 2.048 179.581 177.584 -0.085 0.000 1.169 305 A CA 1.465 53.441 52.037 -0.102 0.000 0.635 305 A CB -0.746 18.149 19.000 -0.174 0.000 0.810 305 A HN 0.642 nan 8.150 nan 0.000 0.445 306 H N -0.975 118.127 119.070 0.053 0.000 2.307 306 H HA -0.070 4.485 4.556 -0.000 0.000 0.303 306 H C 2.132 177.520 175.328 0.099 0.000 1.073 306 H CA 1.759 57.877 56.048 0.117 0.000 1.338 306 H CB -0.663 29.184 29.762 0.143 0.000 1.389 306 H HN 0.428 nan 8.280 nan 0.000 0.503 307 L N 1.104 122.434 121.223 0.178 0.000 2.013 307 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 307 L C 2.525 179.438 176.870 0.072 0.000 1.073 307 L CA 2.059 56.952 54.840 0.088 0.000 0.753 307 L CB -0.821 41.245 42.059 0.012 0.000 0.890 307 L HN 0.208 nan 8.230 nan 0.000 0.432 308 A N -0.504 122.344 122.820 0.048 0.000 1.858 308 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 308 A C 2.458 180.073 177.584 0.052 0.000 1.190 308 A CA 2.014 54.069 52.037 0.030 0.000 0.617 308 A CB -1.317 17.686 19.000 0.006 0.000 0.827 308 A HN 0.609 nan 8.150 nan 0.000 0.443 309 A N -0.374 122.475 122.820 0.049 0.000 1.933 309 A HA 0.189 4.509 4.320 -0.001 0.000 0.218 309 A C 2.444 180.104 177.584 0.126 0.000 1.175 309 A CA 2.002 54.062 52.037 0.037 0.000 0.628 309 A CB -0.864 18.089 19.000 -0.079 0.000 0.814 309 A HN 1.046 nan 8.150 nan 0.000 0.444 310 A N -1.523 121.402 122.820 0.175 0.000 1.929 310 A HA 0.013 4.332 4.320 -0.001 0.000 0.216 310 A C 1.203 178.898 177.584 0.185 0.000 1.176 310 A CA 0.706 52.881 52.037 0.230 0.000 0.628 310 A CB -0.100 19.040 19.000 0.233 0.000 0.816 310 A HN 0.446 nan 8.150 nan 0.000 0.444 311 Q N -0.221 119.638 119.800 0.100 0.000 2.331 311 Q HA 0.191 4.531 4.340 -0.001 0.000 0.257 311 Q C 0.485 176.430 176.000 -0.091 0.000 0.957 311 Q CA -0.143 55.662 55.803 0.004 0.000 0.923 311 Q CB 1.676 30.408 28.738 -0.009 0.000 1.212 311 Q HN 0.589 nan 8.270 nan 0.000 0.443 312 K N 3.002 123.201 120.400 -0.336 0.000 2.147 312 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 312 K C 1.042 177.475 176.600 -0.277 0.000 1.049 312 K CA 1.422 57.333 56.287 -0.628 0.000 0.936 312 K CB 0.317 32.118 32.500 -1.164 0.000 0.722 312 K HN 0.348 nan 8.250 nan 0.000 0.446 313 N N 0.532 119.124 118.700 -0.180 0.000 2.494 313 N HA -0.000 4.739 4.740 -0.001 0.000 0.182 313 N C -0.209 175.266 175.510 -0.059 0.000 1.076 313 N CA 0.303 53.291 53.050 -0.103 0.000 0.908 313 N CB 0.114 38.553 38.487 -0.079 0.000 0.967 313 N HN 0.151 nan 8.380 nan 0.000 0.449 314 I N 1.020 121.561 120.570 -0.049 0.000 2.269 314 I HA 0.072 4.242 4.170 -0.001 0.000 0.293 314 I C 0.822 176.935 176.117 -0.006 0.000 1.106 314 I CA -0.161 61.127 61.300 -0.020 0.000 1.248 314 I CB 0.903 38.897 38.000 -0.010 0.000 1.444 314 I HN 0.129 nan 8.210 nan 0.000 0.497 315 T N 2.209 116.762 114.554 -0.001 0.000 3.069 315 T HA 0.288 4.638 4.350 -0.001 0.000 0.252 315 T C 0.821 175.535 174.700 0.023 0.000 1.053 315 T CA -0.124 61.984 62.100 0.014 0.000 0.964 315 T CB 0.203 69.078 68.868 0.011 0.000 1.005 315 T HN 0.404 nan 8.240 nan 0.000 0.532 316 R N 0.297 120.808 120.500 0.019 0.000 2.795 316 R HA 0.805 5.145 4.340 -0.001 0.000 0.275 316 R C -1.584 174.729 176.300 0.020 0.000 0.981 316 R CA -0.870 55.245 56.100 0.026 0.000 0.917 316 R CB 2.344 32.660 30.300 0.027 0.000 1.202 316 R HN 0.239 nan 8.270 nan 0.000 0.469 317 A N 0.991 123.828 122.820 0.028 0.000 2.427 317 A HA 0.370 4.690 4.320 -0.001 0.000 0.298 317 A C -1.448 176.152 177.584 0.026 0.000 1.036 317 A CA -0.588 51.460 52.037 0.018 0.000 0.701 317 A CB 1.596 20.606 19.000 0.016 0.000 1.250 317 A HN 0.719 nan 8.150 nan 0.000 0.412 318 D N 2.515 122.915 120.400 0.000 0.000 2.607 318 D HA 0.417 5.057 4.640 -0.001 0.000 0.318 318 D C -1.181 175.081 176.300 -0.064 0.000 1.212 318 D CA 0.089 54.084 54.000 -0.008 0.000 0.861 318 D CB -0.063 40.736 40.800 -0.002 0.000 1.064 318 D HN 0.358 nan 8.370 nan 0.000 0.500 319 L N 2.472 123.640 121.223 -0.092 0.000 2.335 319 L HA 0.419 4.758 4.340 -0.001 0.000 0.268 319 L C -0.320 176.302 176.870 -0.412 0.000 1.037 319 L CA -0.442 54.283 54.840 -0.192 0.000 0.895 319 L CB 1.095 43.064 42.059 -0.149 0.000 1.266 319 L HN 0.173 nan 8.230 nan 0.000 0.439 320 D N 0.608 120.722 120.400 -0.478 0.000 2.636 320 D HA 0.084 4.724 4.640 -0.001 0.000 0.270 320 D C 1.187 177.150 176.300 -0.562 0.000 1.430 320 D CA -0.215 53.283 54.000 -0.838 0.000 0.796 320 D CB 0.651 41.196 40.800 -0.425 0.000 1.117 320 D HN 0.240 nan 8.370 nan 0.000 0.480 321 A N 0.532 123.112 122.820 -0.399 0.000 2.248 321 A HA 0.079 4.399 4.320 -0.001 0.000 0.210 321 A C 1.825 179.278 177.584 -0.217 0.000 1.174 321 A CA 1.533 53.405 52.037 -0.274 0.000 0.750 321 A CB -0.648 18.232 19.000 -0.199 0.000 0.780 321 A HN 0.394 nan 8.150 nan 0.000 0.478 322 T N -5.606 108.793 114.554 -0.258 0.000 2.959 322 T HA 0.179 4.528 4.350 -0.001 0.000 0.254 322 T C 1.087 175.845 174.700 0.097 0.000 1.003 322 T CA -0.042 62.006 62.100 -0.087 0.000 0.950 322 T CB -0.363 68.471 68.868 -0.056 0.000 1.090 322 T HN 0.115 nan 8.240 nan 0.000 0.503 323 F N 2.807 122.726 119.950 -0.051 0.000 2.641 323 F HA 0.382 4.908 4.527 -0.001 0.000 0.298 323 F C 2.065 177.825 175.800 -0.066 0.000 1.146 323 F CA -0.059 57.919 58.000 -0.037 0.000 1.464 323 F CB -0.802 38.177 39.000 -0.034 0.000 1.101 323 F HN 0.467 nan 8.300 nan 0.000 0.585 324 G N -0.687 108.157 108.800 0.073 0.000 3.596 324 G HA2 0.358 4.317 3.960 -0.001 0.000 0.274 324 G HA3 0.358 4.317 3.960 -0.001 0.000 0.274 324 G C 0.232 175.127 174.900 -0.009 0.000 1.007 324 G CA -0.145 44.954 45.100 -0.001 0.000 0.825 324 G HN 0.066 nan 8.290 nan 0.000 0.508 325 L N 0.187 121.415 121.223 0.007 0.000 2.360 325 L HA 0.432 4.771 4.340 -0.001 0.000 0.271 325 L C 1.083 177.959 176.870 0.010 0.000 1.057 325 L CA -0.602 54.237 54.840 -0.002 0.000 0.803 325 L CB 1.767 43.820 42.059 -0.010 0.000 1.207 325 L HN 0.113 nan 8.230 nan 0.000 0.445 326 E N 0.142 120.344 120.200 0.003 0.000 2.057 326 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 326 E C 0.445 177.047 176.600 0.003 0.000 0.969 326 E CA 0.725 57.127 56.400 0.005 0.000 0.812 326 E CB 0.399 30.100 29.700 0.002 0.000 0.777 326 E HN 0.649 nan 8.360 nan 0.000 0.455 327 T N -0.953 113.599 114.554 -0.004 0.000 2.883 327 T HA 0.673 5.022 4.350 -0.001 0.000 0.284 327 T C -1.666 173.025 174.700 -0.016 0.000 1.041 327 T CA -0.568 61.527 62.100 -0.008 0.000 1.007 327 T CB 1.696 70.557 68.868 -0.012 0.000 1.220 327 T HN 0.071 nan 8.240 nan 0.000 0.552 328 A N 2.048 124.854 122.820 -0.023 0.000 2.356 328 A HA 0.719 5.039 4.320 -0.001 0.000 0.310 328 A C -2.051 175.500 177.584 -0.055 0.000 1.075 328 A CA -1.525 50.489 52.037 -0.037 0.000 0.746 328 A CB 1.438 20.418 19.000 -0.034 0.000 1.221 328 A HN 0.713 nan 8.150 nan 0.000 0.443 329 P HA 0.153 nan 4.420 nan 0.000 0.245 329 P C -0.023 177.187 177.300 -0.151 0.000 1.212 329 P CA 0.570 63.612 63.100 -0.095 0.000 0.774 329 P CB 0.249 31.896 31.700 -0.089 0.000 0.999 330 V N -1.582 118.241 119.914 -0.152 0.000 3.278 330 V HA 0.302 4.422 4.120 -0.001 0.000 0.288 330 V C -1.251 174.760 176.094 -0.138 0.000 1.514 330 V CA -0.495 61.675 62.300 -0.217 0.000 1.051 330 V CB 2.167 33.765 31.823 -0.376 0.000 1.163 330 V HN -0.131 nan 8.190 nan 0.000 0.458 331 T N 2.716 117.198 114.554 -0.120 0.000 2.875 331 T HA 0.804 5.153 4.350 -0.001 0.000 0.284 331 T C 0.174 174.850 174.700 -0.040 0.000 0.995 331 T CA 0.675 62.743 62.100 -0.053 0.000 1.060 331 T CB 1.036 69.896 68.868 -0.014 0.000 0.967 331 T HN 2.000 nan 8.240 nan 0.000 0.476 332 G N 0.971 109.765 108.800 -0.010 0.000 2.548 332 G HA2 0.381 4.341 3.960 -0.001 0.000 0.208 332 G HA3 0.381 4.341 3.960 -0.001 0.000 0.208 332 G C 0.256 175.164 174.900 0.014 0.000 1.308 332 G CA -0.245 44.864 45.100 0.016 0.000 0.924 332 G HN 1.858 nan 8.290 nan 0.000 0.540 333 G N -2.041 106.783 108.800 0.041 0.000 2.562 333 G HA2 0.196 4.155 3.960 -0.001 0.000 0.250 333 G HA3 0.196 4.155 3.960 -0.001 0.000 0.250 333 G C 0.971 175.881 174.900 0.015 0.000 1.269 333 G CA 1.119 46.240 45.100 0.035 0.000 0.919 333 G HN 2.309 nan 8.290 nan 0.000 0.574 334 V N 0.880 120.791 119.914 -0.004 0.000 2.572 334 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 334 V C 1.279 177.394 176.094 0.036 0.000 1.039 334 V CA 1.006 63.309 62.300 0.005 0.000 1.055 334 V CB 1.110 32.920 31.823 -0.023 0.000 0.969 334 V HN 1.930 nan 8.190 nan 0.000 0.482 335 S N 4.809 120.549 115.700 0.066 0.000 2.584 335 S HA 0.184 4.654 4.470 -0.001 0.000 0.270 335 S C 0.765 175.452 174.600 0.145 0.000 1.346 335 S CA -0.362 57.886 58.200 0.080 0.000 1.018 335 S CB 0.881 64.119 63.200 0.063 0.000 0.899 335 S HN 0.692 nan 8.310 nan 0.000 0.542 336 L N 2.349 123.642 121.223 0.116 0.000 2.478 336 L HA 0.282 4.622 4.340 -0.001 0.000 0.223 336 L C 1.368 178.349 176.870 0.184 0.000 1.140 336 L CA 0.743 55.681 54.840 0.163 0.000 0.842 336 L CB -0.840 41.270 42.059 0.086 0.000 0.953 336 L HN 0.771 nan 8.230 nan 0.000 0.452 337 E N 0.806 121.058 120.200 0.087 0.000 2.442 337 E HA 0.081 4.431 4.350 -0.001 0.000 0.262 337 E C 0.178 176.633 176.600 -0.242 0.000 1.004 337 E CA 0.045 56.426 56.400 -0.031 0.000 0.928 337 E CB 0.661 30.336 29.700 -0.042 0.000 0.937 337 E HN 0.247 nan 8.360 nan 0.000 0.446 338 A N 5.915 128.509 122.820 -0.378 0.000 2.915 338 A HA 0.164 4.483 4.320 -0.001 0.000 0.292 338 A C -0.598 176.698 177.584 -0.481 0.000 1.632 338 A CA -0.262 51.305 52.037 -0.783 0.000 1.337 338 A CB -0.418 18.387 19.000 -0.325 0.000 1.111 338 A HN 0.501 nan 8.150 nan 0.000 0.569 339 K N 2.011 122.000 120.400 -0.685 0.000 2.371 339 K HA 0.591 4.911 4.320 -0.001 0.000 0.251 339 K C -2.726 173.480 176.600 -0.657 0.000 0.934 339 K CA -1.949 53.982 56.287 -0.593 0.000 0.798 339 K CB 2.594 34.918 32.500 -0.295 0.000 1.204 339 K HN 0.091 nan 8.250 nan 0.000 0.427 340 P HA -0.104 nan 4.420 nan 0.000 0.222 340 P C 0.099 177.289 177.300 -0.183 0.000 1.153 340 P CA 0.424 63.155 63.100 -0.615 0.000 0.798 340 P CB 0.255 31.532 31.700 -0.705 0.000 0.796 341 L N 1.287 122.398 121.223 -0.186 0.000 2.255 341 L HA 0.304 4.643 4.340 -0.001 0.000 0.289 341 L C -0.529 176.314 176.870 -0.044 0.000 1.046 341 L CA -0.492 54.293 54.840 -0.092 0.000 0.816 341 L CB -0.005 41.994 42.059 -0.100 0.000 1.197 341 L HN -0.197 nan 8.230 nan 0.000 0.427 342 L N 5.587 126.800 121.223 -0.017 0.000 2.276 342 L HA 0.501 4.841 4.340 -0.001 0.000 0.286 342 L C -0.104 176.738 176.870 -0.047 0.000 1.024 342 L CA -0.442 54.393 54.840 -0.009 0.000 0.826 342 L CB 1.111 43.173 42.059 0.006 0.000 1.211 342 L HN 0.585 nan 8.230 nan 0.000 0.422 343 E N 4.170 124.344 120.200 -0.042 0.000 2.204 343 E HA 0.573 4.923 4.350 -0.001 0.000 0.276 343 E C -0.991 175.583 176.600 -0.044 0.000 0.974 343 E CA -0.730 55.638 56.400 -0.053 0.000 0.815 343 E CB 2.458 32.137 29.700 -0.034 0.000 1.119 343 E HN 0.440 nan 8.360 nan 0.000 0.393 344 L N 1.890 123.081 121.223 -0.053 0.000 2.307 344 L HA 0.448 4.787 4.340 -0.001 0.000 0.284 344 L C 0.763 177.723 176.870 0.151 0.000 1.023 344 L CA -0.795 54.063 54.840 0.030 0.000 0.810 344 L CB 1.449 43.522 42.059 0.023 0.000 1.231 344 L HN 0.611 nan 8.230 nan 0.000 0.423 345 G N 0.912 109.820 108.800 0.179 0.000 2.599 345 G HA2 0.173 4.132 3.960 -0.001 0.000 0.264 345 G HA3 0.173 4.132 3.960 -0.001 0.000 0.264 345 G C 0.444 175.483 174.900 0.231 0.000 1.200 345 G CA -0.355 44.848 45.100 0.172 0.000 0.896 345 G HN 0.689 nan 8.290 nan 0.000 0.536 346 E N -0.087 120.207 120.200 0.156 0.000 2.489 346 E HA 0.147 4.496 4.350 -0.001 0.000 0.193 346 E C 1.636 178.276 176.600 0.067 0.000 1.057 346 E CA 0.120 56.590 56.400 0.117 0.000 0.866 346 E CB -0.173 29.579 29.700 0.085 0.000 0.916 346 E HN 0.517 nan 8.360 nan 0.000 0.500 347 A N 1.489 124.359 122.820 0.084 0.000 2.521 347 A HA 0.312 4.631 4.320 -0.001 0.000 0.237 347 A C 0.547 178.149 177.584 0.031 0.000 1.087 347 A CA 0.404 52.478 52.037 0.062 0.000 0.777 347 A CB 0.201 19.252 19.000 0.085 0.000 1.035 347 A HN 0.193 nan 8.150 nan 0.000 0.510 348 A N 0.733 123.563 122.820 0.017 0.000 2.409 348 A HA 0.588 4.907 4.320 -0.001 0.000 0.262 348 A C 1.438 179.012 177.584 -0.016 0.000 1.113 348 A CA 0.774 52.803 52.037 -0.013 0.000 0.790 348 A CB -0.807 18.191 19.000 -0.004 0.000 1.046 348 A HN 2.880 nan 8.150 nan 0.000 0.496 349 G N 0.804 109.564 108.800 -0.068 0.000 2.536 349 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 349 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 349 G C 0.826 175.675 174.900 -0.085 0.000 1.152 349 G CA 0.457 45.510 45.100 -0.077 0.000 0.970 349 G HN 1.071 nan 8.290 nan 0.000 0.549 350 L N 2.140 123.389 121.223 0.043 0.000 2.313 350 L HA 0.350 4.689 4.340 -0.001 0.000 0.214 350 L C 2.310 179.316 176.870 0.227 0.000 1.119 350 L CA 1.081 56.028 54.840 0.178 0.000 0.809 350 L CB -0.549 41.631 42.059 0.201 0.000 0.933 350 L HN 2.090 nan 8.230 nan 0.000 0.449 351 G N 1.374 110.271 108.800 0.161 0.000 2.246 351 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.273 351 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.273 351 G C -0.104 174.883 174.900 0.145 0.000 1.055 351 G CA 0.036 45.225 45.100 0.148 0.000 0.851 351 G HN 0.296 nan 8.290 nan 0.000 0.500 352 I N 0.419 121.098 120.570 0.182 0.000 2.608 352 I HA 0.703 4.873 4.170 -0.001 0.000 0.295 352 I C 0.321 176.565 176.117 0.211 0.000 1.049 352 I CA -0.454 60.923 61.300 0.129 0.000 1.063 352 I CB 2.387 40.435 38.000 0.080 0.000 1.248 352 I HN 0.429 nan 8.210 nan 0.000 0.424 353 S N 2.150 117.857 115.700 0.012 0.000 2.588 353 S HA 0.520 4.989 4.470 -0.001 0.000 0.269 353 S C -0.599 173.958 174.600 -0.072 0.000 1.157 353 S CA -1.011 57.262 58.200 0.121 0.000 0.824 353 S CB 1.251 64.598 63.200 0.246 0.000 1.126 353 S HN 0.585 nan 8.310 nan 0.000 0.464 354 H N 0.000 119.012 119.070 -0.097 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 354 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 354 H CB 0.000 29.770 29.762 0.013 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496