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 3jva_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETXX XXXXXXXSAD 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 4.315 124.716 120.400 0.001 0.000 2.468 2 K HA 0.616 4.936 4.320 0.000 0.000 0.252 2 K C -1.304 175.272 176.600 -0.039 0.000 0.932 2 K CA -0.763 55.514 56.287 -0.018 0.000 0.794 2 K CB 2.578 35.069 32.500 -0.015 0.000 1.241 2 K HN 0.622 nan 8.250 nan 0.000 0.428 3 I N 3.184 123.720 120.570 -0.056 0.000 2.533 3 I HA -0.016 4.154 4.170 0.000 0.000 0.284 3 I C 1.433 177.510 176.117 -0.066 0.000 1.109 3 I CA 0.295 61.550 61.300 -0.074 0.000 1.412 3 I CB 0.710 38.655 38.000 -0.091 0.000 1.396 3 I HN 0.685 nan 8.210 nan 0.000 0.543 4 K N 4.382 124.741 120.400 -0.069 0.000 2.121 4 K HA 0.047 4.367 4.320 0.000 0.000 0.203 4 K C 0.492 177.038 176.600 -0.090 0.000 1.041 4 K CA 0.685 56.937 56.287 -0.060 0.000 0.969 4 K CB 0.431 32.908 32.500 -0.037 0.000 0.799 4 K HN 0.577 nan 8.250 nan 0.000 0.456 5 Q N -0.180 119.531 119.800 -0.149 0.000 2.418 5 Q HA 0.353 4.693 4.340 0.000 0.000 0.282 5 Q C -2.077 173.677 176.000 -0.410 0.000 1.044 5 Q CA -0.753 54.890 55.803 -0.267 0.000 0.813 5 Q CB 2.575 31.131 28.738 -0.303 0.000 1.428 5 Q HN -0.019 nan 8.270 nan 0.000 0.402 6 V N 4.028 123.696 119.914 -0.410 0.000 2.378 6 V HA 0.485 4.605 4.120 0.000 0.000 0.288 6 V C -0.834 175.042 176.094 -0.364 0.000 1.016 6 V CA -0.732 61.371 62.300 -0.329 0.000 0.840 6 V CB 1.277 33.011 31.823 -0.149 0.000 0.994 6 V HN 0.756 nan 8.190 nan 0.000 0.431 7 H N 3.282 122.334 119.070 -0.030 0.000 2.457 7 H HA 0.727 5.283 4.556 0.000 0.000 0.335 7 H C -0.617 174.704 175.328 -0.012 0.000 1.115 7 H CA -0.494 55.543 56.048 -0.019 0.000 1.219 7 H CB 2.505 32.257 29.762 -0.017 0.000 1.471 7 H HN 0.454 nan 8.280 nan 0.000 0.491 8 V N 4.685 124.663 119.914 0.106 0.000 2.760 8 V HA 0.562 4.682 4.120 0.000 0.000 0.309 8 V C -1.009 175.113 176.094 0.046 0.000 1.077 8 V CA -0.700 61.635 62.300 0.058 0.000 0.910 8 V CB 2.314 34.151 31.823 0.023 0.000 1.008 8 V HN 0.999 nan 8.190 nan 0.000 0.424 9 R N 5.134 125.656 120.500 0.036 0.000 2.774 9 R HA 0.912 5.252 4.340 0.000 0.000 0.272 9 R C -0.867 175.440 176.300 0.012 0.000 1.000 9 R CA -0.500 55.613 56.100 0.022 0.000 0.906 9 R CB 2.040 32.354 30.300 0.023 0.000 1.227 9 R HN 0.928 nan 8.270 nan 0.000 0.468 10 A N 1.042 123.865 122.820 0.005 0.000 2.354 10 A HA 0.478 4.798 4.320 0.000 0.000 0.269 10 A C -0.379 177.205 177.584 -0.000 0.000 1.109 10 A CA -0.342 51.694 52.037 -0.001 0.000 0.800 10 A CB 1.037 20.035 19.000 -0.005 0.000 1.045 10 A HN 0.653 nan 8.150 nan 0.000 0.489 11 S N 1.197 116.895 115.700 -0.002 0.000 2.521 11 S HA 0.649 5.119 4.470 0.000 0.000 0.295 11 S C -0.959 173.638 174.600 -0.005 0.000 1.098 11 S CA -0.721 57.476 58.200 -0.004 0.000 0.999 11 S CB 0.677 63.874 63.200 -0.006 0.000 1.034 11 S HN 0.580 nan 8.310 nan 0.000 0.483 12 K N 4.384 124.781 120.400 -0.004 0.000 2.690 12 K HA 0.413 4.733 4.320 0.000 0.000 0.243 12 K C -1.208 175.392 176.600 -0.001 0.000 0.982 12 K CA -0.573 55.713 56.287 -0.002 0.000 0.955 12 K CB 1.102 33.601 32.500 -0.001 0.000 1.185 12 K HN 0.480 nan 8.250 nan 0.000 0.467 13 I N 2.667 123.236 120.570 -0.001 0.000 2.353 13 I HA 0.198 4.368 4.170 0.000 0.000 0.293 13 I C 0.485 176.605 176.117 0.005 0.000 0.992 13 I CA -0.617 60.684 61.300 0.001 0.000 1.268 13 I CB 1.243 39.242 38.000 -0.001 0.000 1.387 13 I HN 0.494 nan 8.210 nan 0.000 0.478 14 K N 6.377 126.781 120.400 0.007 0.000 2.368 14 K HA 0.334 4.654 4.320 0.000 0.000 0.282 14 K C -0.378 176.230 176.600 0.012 0.000 1.035 14 K CA -0.332 55.961 56.287 0.009 0.000 0.973 14 K CB 0.722 33.228 32.500 0.009 0.000 0.957 14 K HN 0.479 nan 8.250 nan 0.000 0.474 15 L N 3.854 125.085 121.223 0.013 0.000 2.744 15 L HA 0.218 4.558 4.340 0.000 0.000 0.218 15 L C 1.237 178.116 176.870 0.016 0.000 1.190 15 L CA -0.355 54.494 54.840 0.016 0.000 0.869 15 L CB 0.389 42.457 42.059 0.015 0.000 1.652 15 L HN 0.733 nan 8.230 nan 0.000 0.519 16 K N -0.762 119.649 120.400 0.017 0.000 2.436 16 K HA 0.162 4.482 4.320 0.000 0.000 0.198 16 K C -0.432 176.175 176.600 0.010 0.000 1.174 16 K CA 0.117 56.413 56.287 0.015 0.000 0.951 16 K CB 0.804 33.316 32.500 0.020 0.000 1.040 16 K HN 0.304 nan 8.250 nan 0.000 0.536 17 E N 2.540 122.746 120.200 0.009 0.000 2.346 17 E HA 0.090 4.440 4.350 0.000 0.000 0.239 17 E C -0.390 176.212 176.600 0.004 0.000 0.943 17 E CA -0.161 56.242 56.400 0.004 0.000 0.751 17 E CB 1.320 31.020 29.700 0.000 0.000 1.241 17 E HN 0.225 nan 8.360 nan 0.000 0.423 29 A N 3.748 126.573 122.820 0.009 0.000 2.316 29 A HA 0.612 4.932 4.320 0.000 0.000 0.311 29 A C -0.792 176.793 177.584 0.001 0.000 1.339 29 A CA -0.332 51.709 52.037 0.006 0.000 0.960 29 A CB -0.093 18.907 19.000 0.001 0.000 1.152 29 A HN 0.706 nan 8.150 nan 0.000 0.547 30 D N 1.988 122.388 120.400 0.000 0.000 2.329 30 D HA 0.522 5.162 4.640 0.000 0.000 0.232 30 D C 0.144 176.439 176.300 -0.009 0.000 1.088 30 D CA 0.314 54.311 54.000 -0.005 0.000 0.835 30 D CB 1.414 42.209 40.800 -0.008 0.000 1.078 30 D HN 0.542 nan 8.370 nan 0.000 0.495 31 S N 0.358 116.053 115.700 -0.008 0.000 2.651 31 S HA 0.861 5.331 4.470 0.000 0.000 0.279 31 S C -1.019 173.578 174.600 -0.004 0.000 1.148 31 S CA -1.163 57.033 58.200 -0.008 0.000 0.837 31 S CB 1.631 64.828 63.200 -0.005 0.000 1.138 31 S HN 0.371 nan 8.310 nan 0.000 0.478 32 A N 1.006 123.825 122.820 -0.002 0.000 2.276 32 A HA 0.768 5.088 4.320 0.000 0.000 0.316 32 A C -0.540 177.055 177.584 0.018 0.000 1.229 32 A CA -0.794 51.246 52.037 0.004 0.000 0.851 32 A CB -0.049 18.949 19.000 -0.002 0.000 1.165 32 A HN 0.788 nan 8.150 nan 0.000 0.513 33 I N 2.799 123.385 120.570 0.027 0.000 2.378 33 I HA 0.407 4.577 4.170 0.000 0.000 0.291 33 I C -0.410 175.743 176.117 0.061 0.000 0.992 33 I CA -0.719 60.611 61.300 0.049 0.000 1.154 33 I CB 1.769 39.798 38.000 0.049 0.000 1.315 33 I HN 0.418 nan 8.210 nan 0.000 0.448 34 V N 6.786 126.741 119.914 0.069 0.000 2.715 34 V HA 0.482 4.602 4.120 0.000 0.000 0.310 34 V C -0.672 175.448 176.094 0.042 0.000 1.054 34 V CA -0.193 62.139 62.300 0.054 0.000 0.928 34 V CB 2.155 33.996 31.823 0.030 0.000 1.007 34 V HN 0.770 nan 8.190 nan 0.000 0.437 35 E N 6.141 126.358 120.200 0.029 0.000 2.220 35 E HA 0.456 4.806 4.350 0.000 0.000 0.256 35 E C -1.145 175.427 176.600 -0.047 0.000 0.881 35 E CA -0.333 56.034 56.400 -0.056 0.000 0.766 35 E CB 2.033 31.737 29.700 0.008 0.000 1.187 35 E HN 0.607 nan 8.360 nan 0.000 0.419 36 I N 2.878 123.371 120.570 -0.129 0.000 2.304 36 I HA 0.150 4.320 4.170 0.000 0.000 0.291 36 I C 0.281 176.323 176.117 -0.126 0.000 1.018 36 I CA -0.252 60.966 61.300 -0.136 0.000 1.260 36 I CB 0.908 38.828 38.000 -0.135 0.000 1.390 36 I HN 0.452 nan 8.210 nan 0.000 0.475 37 E N 6.036 126.174 120.200 -0.104 0.000 2.197 37 E HA 0.318 4.668 4.350 0.000 0.000 0.281 37 E C -0.440 176.121 176.600 -0.066 0.000 0.995 37 E CA -0.564 55.804 56.400 -0.053 0.000 0.808 37 E CB 1.318 31.042 29.700 0.040 0.000 1.093 37 E HN 0.664 nan 8.360 nan 0.000 0.394 38 T N 1.404 115.926 114.554 -0.053 0.000 2.927 38 T HA 0.213 4.563 4.350 0.000 0.000 0.281 38 T C 1.045 175.730 174.700 -0.025 0.000 0.998 38 T CA -0.806 61.267 62.100 -0.045 0.000 1.019 38 T CB 1.369 70.212 68.868 -0.042 0.000 1.061 38 T HN 0.415 nan 8.240 nan 0.000 0.518 39 E N 0.928 121.117 120.200 -0.020 0.000 2.085 39 E HA -0.159 4.191 4.350 0.000 0.000 0.194 39 E C 1.948 178.546 176.600 -0.004 0.000 0.994 39 E CA 1.544 57.938 56.400 -0.010 0.000 0.801 39 E CB -0.247 29.448 29.700 -0.009 0.000 0.743 39 E HN 0.835 nan 8.360 nan 0.000 0.453 40 E N -0.727 119.471 120.200 -0.003 0.000 2.160 40 E HA -0.120 4.230 4.350 0.000 0.000 0.195 40 E C 1.276 177.877 176.600 0.002 0.000 0.991 40 E CA 0.892 57.293 56.400 0.002 0.000 0.810 40 E CB -0.006 29.698 29.700 0.007 0.000 0.742 40 E HN 0.424 nan 8.360 nan 0.000 0.466 41 G N -0.033 108.766 108.800 -0.003 0.000 2.205 41 G HA2 -0.199 3.761 3.960 0.000 0.000 0.180 41 G HA3 -0.199 3.761 3.960 0.000 0.000 0.180 41 G C 0.115 175.011 174.900 -0.006 0.000 1.004 41 G CA -0.351 44.749 45.100 -0.000 0.000 0.670 41 G HN 0.070 nan 8.290 nan 0.000 0.496 42 L N 1.163 122.378 121.223 -0.014 0.000 2.439 42 L HA 0.562 4.902 4.340 0.000 0.000 0.269 42 L C 0.387 177.223 176.870 -0.057 0.000 1.179 42 L CA -0.454 54.372 54.840 -0.024 0.000 0.828 42 L CB 1.355 43.400 42.059 -0.024 0.000 1.106 42 L HN -0.036 nan 8.230 nan 0.000 0.467 43 V N 1.436 121.299 119.914 -0.085 0.000 2.588 43 V HA 0.614 4.734 4.120 0.000 0.000 0.304 43 V C 0.345 176.266 176.094 -0.287 0.000 1.042 43 V CA -0.577 61.611 62.300 -0.186 0.000 0.877 43 V CB 1.719 33.408 31.823 -0.223 0.000 0.996 43 V HN 0.875 nan 8.190 nan 0.000 0.425 44 G N 2.555 111.172 108.800 -0.306 0.000 2.416 44 G HA2 0.651 4.611 3.960 0.000 0.000 0.329 44 G HA3 0.651 4.611 3.960 0.000 0.000 0.329 44 G C -1.628 173.054 174.900 -0.364 0.000 1.173 44 G CA -0.398 44.551 45.100 -0.251 0.000 0.929 44 G HN 0.477 nan 8.290 nan 0.000 0.475 45 Y N 0.159 120.457 120.300 -0.003 0.000 2.342 45 Y HA 0.642 5.192 4.550 0.000 0.000 0.334 45 Y C 0.868 176.769 175.900 0.003 0.000 1.067 45 Y CA -0.159 57.943 58.100 0.003 0.000 1.128 45 Y CB 2.503 40.964 38.460 0.002 0.000 1.200 45 Y HN 0.747 nan 8.280 nan 0.000 0.464 46 G N 1.407 110.293 108.800 0.143 0.000 2.672 46 G HA2 0.618 4.578 3.960 0.000 0.000 0.292 46 G HA3 0.618 4.578 3.960 0.000 0.000 0.292 46 G C -1.967 172.982 174.900 0.081 0.000 1.375 46 G CA -0.795 44.359 45.100 0.091 0.000 0.890 46 G HN 0.526 nan 8.290 nan 0.000 0.476 47 E N -0.743 119.492 120.200 0.058 0.000 2.343 47 E HA 0.595 4.945 4.350 0.000 0.000 0.278 47 E C -0.888 175.729 176.600 0.029 0.000 0.910 47 E CA -1.042 55.383 56.400 0.041 0.000 0.757 47 E CB 2.113 31.832 29.700 0.032 0.000 1.218 47 E HN 0.812 nan 8.360 nan 0.000 0.435 48 G N 1.430 110.242 108.800 0.019 0.000 2.728 48 G HA2 0.545 4.505 3.960 0.000 0.000 0.296 48 G HA3 0.545 4.505 3.960 0.000 0.000 0.296 48 G C -0.523 174.375 174.900 -0.004 0.000 1.401 48 G CA -0.539 44.566 45.100 0.009 0.000 1.007 48 G HN 0.421 nan 8.290 nan 0.000 0.527 49 G N 3.977 112.771 108.800 -0.010 0.000 2.800 49 G HA2 0.614 4.574 3.960 0.000 0.000 0.340 49 G HA3 0.614 4.574 3.960 0.000 0.000 0.340 49 G C -2.310 172.578 174.900 -0.020 0.000 1.089 49 G CA -1.307 43.785 45.100 -0.015 0.000 1.144 49 G HN 0.438 nan 8.290 nan 0.000 0.461 50 P HA 0.226 nan 4.420 nan 0.000 0.276 50 P C 0.248 177.527 177.300 -0.036 0.000 1.235 50 P CA -0.009 63.072 63.100 -0.032 0.000 0.772 50 P CB 2.006 33.681 31.700 -0.042 0.000 0.871 51 G N 3.515 112.304 108.800 -0.019 0.000 2.873 51 G HA2 0.193 4.153 3.960 0.000 0.000 0.340 51 G HA3 0.193 4.153 3.960 0.000 0.000 0.340 51 G C 0.829 175.693 174.900 -0.060 0.000 1.171 51 G CA -0.555 44.535 45.100 -0.015 0.000 1.113 51 G HN 0.596 nan 8.290 nan 0.000 0.471 52 I N 1.689 122.115 120.570 -0.240 0.000 2.399 52 I HA -0.195 3.975 4.170 0.000 0.000 0.254 52 I C 1.581 177.550 176.117 -0.248 0.000 1.146 52 I CA 1.318 62.440 61.300 -0.296 0.000 1.412 52 I CB 0.120 37.839 38.000 -0.469 0.000 1.076 52 I HN 0.541 nan 8.210 nan 0.000 0.432 53 F N -0.291 119.691 119.950 0.053 0.000 2.615 53 F HA -0.032 4.495 4.527 0.000 0.000 0.297 53 F C 1.798 177.644 175.800 0.078 0.000 1.124 53 F CA 0.256 58.286 58.000 0.051 0.000 1.451 53 F CB -0.077 38.940 39.000 0.029 0.000 1.103 53 F HN 0.041 nan 8.300 nan 0.000 0.569 54 I N -1.001 119.715 120.570 0.243 0.000 3.300 54 I HA -0.056 4.114 4.170 0.000 0.000 0.279 54 I C 2.190 178.529 176.117 0.369 0.000 1.172 54 I CA 1.198 62.654 61.300 0.259 0.000 1.431 54 I CB -0.577 37.527 38.000 0.172 0.000 1.240 54 I HN 0.045 nan 8.210 nan 0.000 0.453 55 T N -3.285 111.462 114.554 0.323 0.000 2.975 55 T HA 0.422 4.772 4.350 0.000 0.000 0.257 55 T C 1.610 176.509 174.700 0.332 0.000 1.003 55 T CA 0.417 62.797 62.100 0.467 0.000 0.932 55 T CB 0.553 69.707 68.868 0.478 0.000 1.087 55 T HN 0.409 nan 8.240 nan 0.000 0.512 56 G N 1.491 110.390 108.800 0.165 0.000 2.179 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 56 G C -0.183 174.754 174.900 0.061 0.000 0.977 56 G CA 0.155 45.309 45.100 0.091 0.000 0.641 56 G HN 0.667 nan 8.290 nan 0.000 0.533 57 E N 1.469 121.711 120.200 0.070 0.000 2.373 57 E HA 0.462 4.812 4.350 0.000 0.000 0.267 57 E C 0.842 177.417 176.600 -0.042 0.000 1.032 57 E CA 0.629 57.036 56.400 0.012 0.000 0.889 57 E CB 0.660 30.351 29.700 -0.014 0.000 0.984 57 E HN 0.456 nan 8.360 nan 0.000 0.425 58 T N -0.153 114.374 114.554 -0.046 0.000 2.940 58 T HA 0.223 4.573 4.350 0.000 0.000 0.288 58 T C 0.690 175.358 174.700 -0.054 0.000 1.033 58 T CA -0.925 61.138 62.100 -0.062 0.000 1.033 58 T CB 1.199 70.034 68.868 -0.055 0.000 1.079 58 T HN 0.315 nan 8.240 nan 0.000 0.496 59 L N 1.751 122.943 121.223 -0.052 0.000 2.046 59 L HA 0.147 4.487 4.340 0.000 0.000 0.208 59 L C 2.706 179.550 176.870 -0.043 0.000 1.077 59 L CA 2.415 57.230 54.840 -0.042 0.000 0.747 59 L CB -1.395 40.643 42.059 -0.035 0.000 0.896 59 L HN 0.945 nan 8.230 nan 0.000 0.432 60 A N -0.584 122.211 122.820 -0.042 0.000 1.877 60 A HA -0.080 4.240 4.320 0.000 0.000 0.216 60 A C 2.338 179.892 177.584 -0.051 0.000 1.186 60 A CA 1.609 53.622 52.037 -0.041 0.000 0.620 60 A CB -1.566 17.413 19.000 -0.035 0.000 0.822 60 A HN 0.519 nan 8.150 nan 0.000 0.443 61 G N -1.362 107.406 108.800 -0.052 0.000 2.402 61 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 61 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 61 G C 1.562 176.409 174.900 -0.089 0.000 1.162 61 G CA 1.595 46.657 45.100 -0.063 0.000 0.777 61 G HN 0.430 nan 8.290 nan 0.000 0.539 62 T N 1.467 115.975 114.554 -0.078 0.000 2.708 62 T HA -0.041 4.309 4.350 0.000 0.000 0.266 62 T C 2.439 177.082 174.700 -0.095 0.000 1.037 62 T CA 0.931 62.980 62.100 -0.086 0.000 1.146 62 T CB -0.225 68.609 68.868 -0.057 0.000 0.865 62 T HN 0.142 nan 8.240 nan 0.000 0.435 63 L N 0.653 121.833 121.223 -0.072 0.000 2.012 63 L HA -0.129 4.211 4.340 0.000 0.000 0.210 63 L C 2.796 179.611 176.870 -0.092 0.000 1.073 63 L CA 1.629 56.430 54.840 -0.064 0.000 0.748 63 L CB -0.504 41.529 42.059 -0.043 0.000 0.891 63 L HN 0.345 nan 8.230 nan 0.000 0.431 64 E N -0.421 119.719 120.200 -0.100 0.000 2.110 64 E HA -0.203 4.147 4.350 0.000 0.000 0.193 64 E C 1.962 178.445 176.600 -0.195 0.000 0.988 64 E CA 1.762 58.091 56.400 -0.117 0.000 0.804 64 E CB 0.105 29.747 29.700 -0.096 0.000 0.745 64 E HN 0.375 nan 8.360 nan 0.000 0.458 65 T N 0.939 115.333 114.554 -0.266 0.000 2.777 65 T HA -0.068 4.282 4.350 0.000 0.000 0.266 65 T C 1.850 176.129 174.700 -0.701 0.000 1.040 65 T CA 1.128 62.919 62.100 -0.515 0.000 1.141 65 T CB -0.143 68.415 68.868 -0.517 0.000 0.868 65 T HN 0.185 nan 8.240 nan 0.000 0.444 66 I N 1.052 121.402 120.570 -0.367 0.000 2.286 66 I HA -0.152 4.018 4.170 0.000 0.000 0.248 66 I C 2.718 178.768 176.117 -0.110 0.000 1.115 66 I CA 1.099 62.302 61.300 -0.161 0.000 1.392 66 I CB -0.319 37.659 38.000 -0.037 0.000 1.065 66 I HN 0.180 nan 8.210 nan 0.000 0.418 67 E N 0.542 120.665 120.200 -0.128 0.000 2.077 67 E HA -0.205 4.145 4.350 0.000 0.000 0.193 67 E C 2.227 178.780 176.600 -0.079 0.000 0.989 67 E CA 1.266 57.618 56.400 -0.081 0.000 0.800 67 E CB -0.265 29.390 29.700 -0.074 0.000 0.746 67 E HN 0.336 nan 8.360 nan 0.000 0.452 68 L N 0.084 121.215 121.223 -0.153 0.000 2.046 68 L HA -0.142 4.198 4.340 0.000 0.000 0.208 68 L C 2.260 179.150 176.870 0.034 0.000 1.077 68 L CA 1.312 56.089 54.840 -0.106 0.000 0.747 68 L CB -0.835 41.108 42.059 -0.194 0.000 0.896 68 L HN 0.053 nan 8.230 nan 0.000 0.432 69 F N -0.084 119.835 119.950 -0.052 0.000 2.113 69 F HA -0.039 4.488 4.527 0.000 0.000 0.297 69 F C 2.530 178.284 175.800 -0.077 0.000 1.103 69 F CA 0.893 58.852 58.000 -0.068 0.000 1.248 69 F CB -1.727 37.225 39.000 -0.079 0.000 0.999 69 F HN 0.116 nan 8.300 nan 0.000 0.475 70 G N -0.358 108.519 108.800 0.127 0.000 2.476 70 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 70 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 70 G C 1.576 176.470 174.900 -0.010 0.000 1.164 70 G CA 0.744 45.855 45.100 0.019 0.000 0.768 70 G HN 0.255 nan 8.290 nan 0.000 0.560 71 Q N 0.268 120.067 119.800 -0.002 0.000 2.230 71 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 71 Q C 2.798 178.795 176.000 -0.004 0.000 0.963 71 Q CA 1.144 56.939 55.803 -0.014 0.000 0.866 71 Q CB -0.450 28.280 28.738 -0.013 0.000 0.931 71 Q HN 0.498 nan 8.270 nan 0.000 0.452 72 A N 1.081 123.913 122.820 0.020 0.000 2.016 72 A HA -0.025 4.295 4.320 0.000 0.000 0.217 72 A C 1.864 179.439 177.584 -0.015 0.000 1.162 72 A CA 0.690 52.736 52.037 0.016 0.000 0.662 72 A CB -0.406 18.626 19.000 0.053 0.000 0.812 72 A HN 0.452 nan 8.150 nan 0.000 0.450 73 I N -3.289 117.264 120.570 -0.029 0.000 3.875 73 I HA 0.355 4.525 4.170 0.000 0.000 0.329 73 I C -0.105 175.975 176.117 -0.061 0.000 1.295 73 I CA -0.420 60.843 61.300 -0.061 0.000 1.129 73 I CB -0.107 37.836 38.000 -0.094 0.000 1.008 73 I HN -0.032 nan 8.210 nan 0.000 0.413 74 I N 3.512 124.051 120.570 -0.051 0.000 2.683 74 I HA 0.119 4.289 4.170 0.000 0.000 0.286 74 I C 1.497 177.587 176.117 -0.045 0.000 1.175 74 I CA 1.450 62.718 61.300 -0.054 0.000 1.429 74 I CB 0.438 38.409 38.000 -0.048 0.000 1.371 74 I HN 0.580 nan 8.210 nan 0.000 0.569 75 G N 5.218 113.991 108.800 -0.046 0.000 2.195 75 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 75 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 75 G C 0.130 175.009 174.900 -0.035 0.000 0.984 75 G CA -0.475 44.604 45.100 -0.035 0.000 0.633 75 G HN 0.452 nan 8.290 nan 0.000 0.525 76 L N 0.551 121.746 121.223 -0.047 0.000 2.421 76 L HA 0.447 4.787 4.340 0.000 0.000 0.263 76 L C 0.555 177.397 176.870 -0.047 0.000 1.122 76 L CA -1.033 53.779 54.840 -0.048 0.000 0.804 76 L CB 0.834 42.853 42.059 -0.067 0.000 1.150 76 L HN 0.145 nan 8.230 nan 0.000 0.457 77 N N 1.768 120.451 118.700 -0.028 0.000 2.444 77 N HA 0.166 4.906 4.740 0.000 0.000 0.271 77 N C -1.996 173.484 175.510 -0.051 0.000 1.069 77 N CA -1.747 51.302 53.050 -0.001 0.000 0.965 77 N CB 1.809 40.333 38.487 0.061 0.000 1.092 77 N HN 0.225 nan 8.380 nan 0.000 0.476 78 P HA -0.048 nan 4.420 nan 0.000 0.221 78 P C 0.718 177.814 177.300 -0.339 0.000 1.145 78 P CA 1.047 63.989 63.100 -0.264 0.000 0.795 78 P CB 0.040 31.535 31.700 -0.342 0.000 0.775 79 F N -1.284 118.588 119.950 -0.129 0.000 2.407 79 F HA -0.016 4.511 4.527 0.000 0.000 0.299 79 F C 1.404 177.131 175.800 -0.121 0.000 1.097 79 F CA 0.719 58.643 58.000 -0.126 0.000 1.422 79 F CB -0.789 38.164 39.000 -0.079 0.000 1.067 79 F HN -0.122 nan 8.300 nan 0.000 0.539 80 N N 1.382 120.104 118.700 0.036 0.000 3.254 80 N HA -0.033 4.707 4.740 0.000 0.000 0.308 80 N C 1.322 176.777 175.510 -0.092 0.000 1.281 80 N CA 0.121 53.164 53.050 -0.011 0.000 1.212 80 N CB -0.438 38.039 38.487 -0.017 0.000 1.478 80 N HN 0.164 nan 8.380 nan 0.000 0.548 81 I N 0.676 121.172 120.570 -0.123 0.000 2.493 81 I HA -0.137 4.033 4.170 0.000 0.000 0.254 81 I C 1.809 177.785 176.117 -0.235 0.000 1.160 81 I CA 1.243 62.419 61.300 -0.207 0.000 1.445 81 I CB 0.148 38.005 38.000 -0.238 0.000 1.086 81 I HN 0.291 nan 8.210 nan 0.000 0.433 82 E N 0.513 120.631 120.200 -0.138 0.000 2.051 82 E HA -0.287 4.063 4.350 0.000 0.000 0.192 82 E C 2.145 178.699 176.600 -0.077 0.000 0.991 82 E CA 1.326 57.668 56.400 -0.096 0.000 0.799 82 E CB -0.295 29.415 29.700 0.016 0.000 0.748 82 E HN 0.531 nan 8.360 nan 0.000 0.449 83 K N 0.805 121.164 120.400 -0.069 0.000 2.103 83 K HA -0.053 4.267 4.320 0.000 0.000 0.204 83 K C 2.273 178.806 176.600 -0.111 0.000 1.052 83 K CA 0.582 56.829 56.287 -0.067 0.000 0.945 83 K CB -0.068 32.401 32.500 -0.053 0.000 0.722 83 K HN 0.004 nan 8.250 nan 0.000 0.443 84 I N 0.730 121.203 120.570 -0.163 0.000 2.208 84 I HA -0.318 3.852 4.170 0.000 0.000 0.245 84 I C 2.328 178.242 176.117 -0.338 0.000 1.097 84 I CA 1.249 62.397 61.300 -0.253 0.000 1.363 84 I CB -0.392 37.427 38.000 -0.303 0.000 1.051 84 I HN 0.347 nan 8.210 nan 0.000 0.413 85 H N 0.132 119.043 119.070 -0.265 0.000 2.428 85 H HA -0.156 4.400 4.556 0.000 0.000 0.296 85 H C 2.109 177.337 175.328 -0.166 0.000 1.062 85 H CA 1.514 57.418 56.048 -0.240 0.000 1.350 85 H CB 0.004 29.616 29.762 -0.250 0.000 1.403 85 H HN 0.472 nan 8.280 nan 0.000 0.533 86 E N 0.921 121.106 120.200 -0.025 0.000 2.051 86 E HA -0.123 4.227 4.350 0.000 0.000 0.192 86 E C 2.236 178.808 176.600 -0.047 0.000 0.991 86 E CA 1.269 57.659 56.400 -0.016 0.000 0.799 86 E CB 0.122 29.814 29.700 -0.014 0.000 0.748 86 E HN 0.090 nan 8.360 nan 0.000 0.449 87 V N 1.267 121.126 119.914 -0.091 0.000 2.295 87 V HA -0.291 3.829 4.120 0.000 0.000 0.246 87 V C 2.553 178.575 176.094 -0.119 0.000 1.049 87 V CA 2.092 64.340 62.300 -0.088 0.000 1.024 87 V CB -0.468 31.294 31.823 -0.103 0.000 0.648 87 V HN 0.392 nan 8.190 nan 0.000 0.447 88 M N -0.389 119.026 119.600 -0.308 0.000 2.117 88 M HA -0.185 4.295 4.480 0.000 0.000 0.262 88 M C 1.953 178.165 176.300 -0.146 0.000 1.065 88 M CA 1.783 56.740 55.300 -0.572 0.000 1.114 88 M CB -0.700 31.207 32.600 -1.156 0.000 1.361 88 M HN 0.324 nan 8.290 nan 0.000 0.408 89 D N 0.531 120.890 120.400 -0.068 0.000 2.178 89 D HA -0.102 4.539 4.640 0.000 0.000 0.202 89 D C 1.817 178.159 176.300 0.070 0.000 0.974 89 D CA 1.155 55.180 54.000 0.043 0.000 0.841 89 D CB -0.185 40.648 40.800 0.055 0.000 0.953 89 D HN 0.345 nan 8.370 nan 0.000 0.478 90 K N -0.066 120.363 120.400 0.049 0.000 2.288 90 K HA 0.055 4.375 4.320 0.000 0.000 0.201 90 K C 2.056 178.707 176.600 0.084 0.000 1.048 90 K CA 0.365 56.685 56.287 0.056 0.000 0.956 90 K CB 0.298 32.819 32.500 0.035 0.000 0.746 90 K HN 0.184 nan 8.250 nan 0.000 0.461 91 I N -0.512 120.139 120.570 0.135 0.000 2.494 91 I HA -0.088 4.082 4.170 0.000 0.000 0.250 91 I C 0.994 177.215 176.117 0.173 0.000 1.112 91 I CA 0.355 61.760 61.300 0.176 0.000 1.438 91 I CB 0.413 38.598 38.000 0.308 0.000 1.111 91 I HN -0.101 nan 8.210 nan 0.000 0.431 92 S N -0.326 115.520 115.700 0.243 0.000 2.532 92 S HA 0.605 5.075 4.470 0.000 0.000 0.299 92 S C 0.465 175.176 174.600 0.184 0.000 1.105 92 S CA -0.393 57.923 58.200 0.194 0.000 1.018 92 S CB 1.853 65.186 63.200 0.222 0.000 1.021 92 S HN 0.197 nan 8.310 nan 0.000 0.483 93 A N 3.591 126.508 122.820 0.162 0.000 2.067 93 A HA 0.384 4.704 4.320 0.000 0.000 0.217 93 A C 0.208 177.963 177.584 0.285 0.000 1.156 93 A CA 0.578 52.720 52.037 0.176 0.000 0.683 93 A CB -0.195 18.884 19.000 0.132 0.000 0.808 93 A HN 0.965 nan 8.150 nan 0.000 0.455 94 F N -1.802 118.201 119.950 0.087 0.000 2.749 94 F HA 0.506 5.033 4.527 0.000 0.000 0.339 94 F C -0.675 175.189 175.800 0.107 0.000 1.211 94 F CA -0.345 57.710 58.000 0.092 0.000 1.099 94 F CB 1.036 40.067 39.000 0.053 0.000 1.359 94 F HN 0.164 nan 8.300 nan 0.000 0.549 95 A N 7.450 130.012 122.820 -0.429 0.000 3.024 95 A HA 0.366 4.687 4.320 0.000 0.000 0.251 95 A C -2.540 174.910 177.584 -0.224 0.000 1.267 95 A CA -0.502 51.338 52.037 -0.329 0.000 1.050 95 A CB -0.202 18.767 19.000 -0.051 0.000 1.400 95 A HN 0.382 nan 8.150 nan 0.000 0.756 96 P HA -0.216 nan 4.420 nan 0.000 0.216 96 P C 1.636 178.907 177.300 -0.049 0.000 1.150 96 P CA 2.078 65.096 63.100 -0.135 0.000 0.837 96 P CB 0.215 31.848 31.700 -0.112 0.000 0.786 97 A N 0.686 123.461 122.820 -0.074 0.000 1.877 97 A HA -0.072 4.248 4.320 0.000 0.000 0.216 97 A C 2.560 180.155 177.584 0.019 0.000 1.186 97 A CA 2.391 54.412 52.037 -0.026 0.000 0.620 97 A CB -1.577 17.399 19.000 -0.040 0.000 0.822 97 A HN 0.246 nan 8.150 nan 0.000 0.443 98 A N -0.213 122.629 122.820 0.038 0.000 1.898 98 A HA -0.144 4.176 4.320 0.000 0.000 0.216 98 A C 2.113 179.855 177.584 0.263 0.000 1.181 98 A CA 1.778 53.892 52.037 0.129 0.000 0.620 98 A CB -0.426 18.614 19.000 0.067 0.000 0.819 98 A HN 0.548 nan 8.150 nan 0.000 0.442 99 K N -0.239 120.307 120.400 0.243 0.000 2.097 99 K HA -0.014 4.306 4.320 0.000 0.000 0.205 99 K C 2.255 178.877 176.600 0.035 0.000 1.050 99 K CA 1.038 57.361 56.287 0.061 0.000 0.938 99 K CB -0.306 32.212 32.500 0.030 0.000 0.718 99 K HN 0.429 nan 8.250 nan 0.000 0.442 100 A N 1.657 124.521 122.820 0.073 0.000 1.933 100 A HA -0.101 4.219 4.320 0.000 0.000 0.218 100 A C 2.377 179.997 177.584 0.060 0.000 1.175 100 A CA 1.712 53.794 52.037 0.075 0.000 0.628 100 A CB -0.622 18.408 19.000 0.050 0.000 0.814 100 A HN 0.322 nan 8.150 nan 0.000 0.444 101 A N 0.024 122.878 122.820 0.056 0.000 1.865 101 A HA -0.102 4.218 4.320 0.000 0.000 0.217 101 A C 1.983 179.588 177.584 0.036 0.000 1.191 101 A CA 1.862 53.929 52.037 0.051 0.000 0.623 101 A CB -0.619 18.415 19.000 0.057 0.000 0.826 101 A HN 0.411 nan 8.150 nan 0.000 0.444 102 I N 0.608 121.189 120.570 0.019 0.000 2.179 102 I HA -0.217 3.953 4.170 0.000 0.000 0.242 102 I C 2.265 178.339 176.117 -0.072 0.000 1.088 102 I CA 1.825 63.097 61.300 -0.046 0.000 1.357 102 I CB -0.567 37.365 38.000 -0.114 0.000 1.051 102 I HN 0.484 nan 8.210 nan 0.000 0.409 103 D N 1.040 121.403 120.400 -0.061 0.000 2.106 103 D HA -0.225 4.415 4.640 0.000 0.000 0.191 103 D C 2.272 178.686 176.300 0.190 0.000 0.997 103 D CA 1.806 55.841 54.000 0.058 0.000 0.834 103 D CB -0.097 40.832 40.800 0.215 0.000 0.956 103 D HN 0.363 nan 8.370 nan 0.000 0.448 104 I N 1.087 121.747 120.570 0.150 0.000 2.226 104 I HA -0.256 3.914 4.170 0.000 0.000 0.245 104 I C 2.747 178.929 176.117 0.108 0.000 1.100 104 I CA 1.139 62.529 61.300 0.149 0.000 1.374 104 I CB -0.304 37.750 38.000 0.090 0.000 1.057 104 I HN 0.025 nan 8.210 nan 0.000 0.413 105 A N -0.267 122.580 122.820 0.045 0.000 1.969 105 A HA -0.209 4.111 4.320 0.000 0.000 0.218 105 A C 2.425 179.969 177.584 -0.066 0.000 1.169 105 A CA 1.647 53.679 52.037 -0.009 0.000 0.635 105 A CB -1.094 17.881 19.000 -0.042 0.000 0.810 105 A HN 0.539 nan 8.150 nan 0.000 0.445 106 C N -2.299 116.943 119.300 -0.097 0.000 2.446 106 C HA -0.061 4.399 4.460 0.000 0.000 0.277 106 C C 2.455 177.278 174.990 -0.279 0.000 1.275 106 C CA 0.842 59.724 59.018 -0.228 0.000 1.727 106 C CB -1.620 25.941 27.740 -0.297 0.000 2.010 106 C HN 0.716 nan 8.230 nan 0.000 0.486 107 Y N 0.928 121.157 120.300 -0.119 0.000 2.293 107 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 107 Y C 2.284 178.108 175.900 -0.126 0.000 1.137 107 Y CA 1.916 59.950 58.100 -0.110 0.000 1.202 107 Y CB -0.361 38.073 38.460 -0.043 0.000 0.990 107 Y HN 0.333 nan 8.280 nan 0.000 0.537 108 D N 0.155 120.577 120.400 0.038 0.000 2.097 108 D HA -0.170 4.470 4.640 0.000 0.000 0.195 108 D C 2.009 178.271 176.300 -0.063 0.000 0.989 108 D CA 1.306 55.303 54.000 -0.005 0.000 0.827 108 D CB -0.283 40.538 40.800 0.035 0.000 0.966 108 D HN 0.274 nan 8.370 nan 0.000 0.456 109 L N -0.323 120.824 121.223 -0.128 0.000 2.083 109 L HA -0.147 4.193 4.340 0.000 0.000 0.209 109 L C 2.709 179.418 176.870 -0.268 0.000 1.083 109 L CA 0.805 55.537 54.840 -0.180 0.000 0.752 109 L CB -0.345 41.581 42.059 -0.222 0.000 0.899 109 L HN 0.168 nan 8.230 nan 0.000 0.433 110 M N -0.812 118.540 119.600 -0.414 0.000 2.117 110 M HA -0.137 4.343 4.480 0.000 0.000 0.262 110 M C 2.302 178.543 176.300 -0.099 0.000 1.065 110 M CA 1.902 56.844 55.300 -0.595 0.000 1.114 110 M CB -0.831 31.418 32.600 -0.584 0.000 1.361 110 M HN 0.355 nan 8.290 nan 0.000 0.408 111 G N -0.339 108.431 108.800 -0.050 0.000 2.402 111 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 111 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 111 G C 1.403 176.312 174.900 0.016 0.000 1.162 111 G CA 0.425 45.528 45.100 0.004 0.000 0.777 111 G HN 0.476 nan 8.290 nan 0.000 0.539 112 Q N -0.271 119.527 119.800 -0.003 0.000 2.119 112 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 112 Q C 2.476 178.500 176.000 0.041 0.000 0.972 112 Q CA 1.379 57.192 55.803 0.015 0.000 0.847 112 Q CB -0.088 28.652 28.738 0.004 0.000 0.903 112 Q HN 0.333 nan 8.270 nan 0.000 0.433 113 K N 0.978 121.416 120.400 0.062 0.000 2.103 113 K HA -0.040 4.280 4.320 0.000 0.000 0.204 113 K C 1.628 178.319 176.600 0.152 0.000 1.052 113 K CA 1.362 57.728 56.287 0.132 0.000 0.945 113 K CB -0.265 32.384 32.500 0.249 0.000 0.722 113 K HN 0.148 nan 8.250 nan 0.000 0.443 114 A N 0.186 123.118 122.820 0.187 0.000 2.169 114 A HA 0.021 4.341 4.320 0.000 0.000 0.212 114 A C -0.103 177.521 177.584 0.067 0.000 1.153 114 A CA 0.641 52.757 52.037 0.132 0.000 0.756 114 A CB -0.311 18.791 19.000 0.169 0.000 0.813 114 A HN 0.485 nan 8.150 nan 0.000 0.471 115 Q N -1.546 118.288 119.800 0.056 0.000 2.460 115 Q HA -0.163 4.177 4.340 0.000 0.000 0.311 115 Q C -1.210 174.800 176.000 0.016 0.000 1.396 115 Q CA 0.693 56.515 55.803 0.032 0.000 0.838 115 Q CB -1.872 26.883 28.738 0.029 0.000 1.140 115 Q HN 0.644 nan 8.270 nan 0.000 0.415 116 L N -1.011 120.216 121.223 0.006 0.000 2.434 116 L HA 0.598 4.938 4.340 0.000 0.000 0.260 116 L C -2.408 174.417 176.870 -0.074 0.000 0.983 116 L CA -2.390 52.428 54.840 -0.036 0.000 0.820 116 L CB 2.150 44.190 42.059 -0.031 0.000 1.361 116 L HN -0.171 nan 8.230 nan 0.000 0.410 117 P HA 0.029 nan 4.420 nan 0.000 0.269 117 P C 0.402 177.576 177.300 -0.211 0.000 1.209 117 P CA -0.354 62.643 63.100 -0.171 0.000 0.776 117 P CB 0.734 32.221 31.700 -0.355 0.000 0.876 118 L N 4.596 125.741 121.223 -0.130 0.000 2.079 118 L HA -0.209 4.131 4.340 0.000 0.000 0.210 118 L C 2.005 178.931 176.870 0.094 0.000 1.081 118 L CA 1.928 56.724 54.840 -0.073 0.000 0.752 118 L CB -1.657 40.238 42.059 -0.274 0.000 0.896 118 L HN 0.466 nan 8.230 nan 0.000 0.433 119 Y N -1.834 118.696 120.300 0.382 0.000 2.483 119 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 119 Y C 2.089 178.075 175.900 0.144 0.000 1.143 119 Y CA 1.020 59.262 58.100 0.236 0.000 1.289 119 Y CB -1.117 37.442 38.460 0.164 0.000 0.983 119 Y HN 0.259 nan 8.280 nan 0.000 0.556 120 Q N 0.273 119.895 119.800 -0.297 0.000 2.187 120 Q HA 0.012 4.352 4.340 0.000 0.000 0.199 120 Q C 2.032 178.041 176.000 0.015 0.000 0.957 120 Q CA 0.727 56.450 55.803 -0.133 0.000 0.857 120 Q CB -0.027 28.555 28.738 -0.259 0.000 0.929 120 Q HN 0.493 nan 8.270 nan 0.000 0.453 121 L N 0.022 121.262 121.223 0.029 0.000 2.418 121 L HA 0.024 4.364 4.340 0.000 0.000 0.218 121 L C 1.833 178.776 176.870 0.121 0.000 1.125 121 L CA 0.875 55.771 54.840 0.094 0.000 0.835 121 L CB -0.572 41.567 42.059 0.132 0.000 0.953 121 L HN 0.184 nan 8.230 nan 0.000 0.454 122 L N -1.442 119.850 121.223 0.115 0.000 2.640 122 L HA 0.289 4.629 4.340 0.000 0.000 0.230 122 L C 1.364 178.294 176.870 0.099 0.000 1.123 122 L CA 0.594 55.492 54.840 0.097 0.000 0.900 122 L CB 0.219 42.317 42.059 0.065 0.000 1.146 122 L HN 0.397 nan 8.230 nan 0.000 0.484 123 G N -1.363 107.511 108.800 0.123 0.000 3.110 123 G HA2 -0.129 3.831 3.960 0.000 0.000 0.205 123 G HA3 -0.129 3.831 3.960 0.000 0.000 0.205 123 G C 0.943 175.950 174.900 0.179 0.000 1.019 123 G CA -0.151 45.024 45.100 0.125 0.000 0.826 123 G HN 0.260 nan 8.290 nan 0.000 0.481 124 G N -0.211 108.730 108.800 0.235 0.000 2.269 124 G HA2 -0.365 3.595 3.960 0.000 0.000 0.277 124 G HA3 -0.365 3.595 3.960 0.000 0.000 0.277 124 G C 0.905 175.959 174.900 0.257 0.000 1.008 124 G CA 1.374 46.652 45.100 0.297 0.000 0.774 124 G HN 1.365 nan 8.290 nan 0.000 0.511 125 Y N 0.464 120.817 120.300 0.088 0.000 2.274 125 Y HA 0.196 4.746 4.550 0.000 0.000 0.290 125 Y C 1.326 177.227 175.900 0.002 0.000 1.145 125 Y CA 1.855 59.978 58.100 0.038 0.000 1.203 125 Y CB 0.390 38.863 38.460 0.021 0.000 0.984 125 Y HN 0.378 nan 8.280 nan 0.000 0.533 126 D N -2.200 118.194 120.400 -0.010 0.000 2.643 126 D HA 0.127 4.767 4.640 0.000 0.000 0.283 126 D C -0.899 175.170 176.300 -0.386 0.000 1.242 126 D CA -0.295 53.595 54.000 -0.183 0.000 0.863 126 D CB 0.813 41.527 40.800 -0.143 0.000 1.382 126 D HN 0.148 nan 8.370 nan 0.000 0.444 127 N N 0.158 118.560 118.700 -0.497 0.000 2.291 127 N HA 0.084 4.824 4.740 0.000 0.000 0.244 127 N C -0.561 174.630 175.510 -0.531 0.000 1.216 127 N CA -0.186 52.314 53.050 -0.916 0.000 0.879 127 N CB 0.534 38.597 38.487 -0.706 0.000 1.167 127 N HN 0.558 nan 8.380 nan 0.000 0.515 128 Q N -1.800 117.797 119.800 -0.339 0.000 2.630 128 Q HA 0.663 5.003 4.340 0.000 0.000 0.295 128 Q C -1.977 173.938 176.000 -0.141 0.000 0.944 128 Q CA -1.116 54.559 55.803 -0.212 0.000 0.766 128 Q CB 2.045 30.690 28.738 -0.154 0.000 1.471 128 Q HN -0.099 nan 8.270 nan 0.000 0.416 129 V N 1.130 120.988 119.914 -0.092 0.000 2.932 129 V HA 0.599 4.719 4.120 0.000 0.000 0.307 129 V C -1.731 174.352 176.094 -0.017 0.000 1.147 129 V CA -0.751 61.521 62.300 -0.046 0.000 0.951 129 V CB 2.144 33.947 31.823 -0.034 0.000 1.031 129 V HN 0.829 nan 8.190 nan 0.000 0.426 130 I N 4.997 125.567 120.570 0.001 0.000 2.321 130 I HA 0.435 4.605 4.170 0.000 0.000 0.291 130 I C 0.256 176.413 176.117 0.066 0.000 0.998 130 I CA -0.130 61.182 61.300 0.019 0.000 1.227 130 I CB 1.796 39.800 38.000 0.007 0.000 1.368 130 I HN 0.714 nan 8.210 nan 0.000 0.466 131 T N 3.847 118.478 114.554 0.128 0.000 2.918 131 T HA 0.345 4.695 4.350 0.000 0.000 0.286 131 T C -0.401 174.483 174.700 0.306 0.000 1.026 131 T CA -0.730 61.481 62.100 0.185 0.000 1.031 131 T CB 1.197 70.187 68.868 0.203 0.000 1.046 131 T HN 0.691 nan 8.240 nan 0.000 0.479 132 D N 2.128 122.662 120.400 0.224 0.000 2.478 132 D HA 0.468 5.108 4.640 0.000 0.000 0.269 132 D C -0.279 176.121 176.300 0.166 0.000 1.232 132 D CA -0.548 53.585 54.000 0.221 0.000 1.059 132 D CB 0.500 41.358 40.800 0.097 0.000 1.104 132 D HN 0.587 nan 8.370 nan 0.000 0.566 133 I N -1.467 119.063 120.570 -0.067 0.000 2.656 133 I HA 0.268 4.438 4.170 0.000 0.000 0.292 133 I C -0.928 175.086 176.117 -0.172 0.000 1.144 133 I CA -0.622 60.522 61.300 -0.260 0.000 1.038 133 I CB 2.156 39.567 38.000 -0.982 0.000 1.244 133 I HN 0.450 nan 8.210 nan 0.000 0.420 134 T N 7.191 121.676 114.554 -0.115 0.000 2.869 134 T HA 0.387 4.737 4.350 0.000 0.000 0.295 134 T C -0.521 174.125 174.700 -0.090 0.000 0.987 134 T CA -0.504 61.545 62.100 -0.085 0.000 1.109 134 T CB 0.369 69.199 68.868 -0.064 0.000 0.932 134 T HN 0.335 nan 8.240 nan 0.000 0.518 135 L N 5.218 126.396 121.223 -0.074 0.000 2.257 135 L HA 0.393 4.733 4.340 0.000 0.000 0.290 135 L C 1.339 178.177 176.870 -0.052 0.000 1.044 135 L CA -0.227 54.573 54.840 -0.067 0.000 0.810 135 L CB 0.441 42.464 42.059 -0.060 0.000 1.193 135 L HN 0.926 nan 8.230 nan 0.000 0.425 136 G N 5.209 113.980 108.800 -0.048 0.000 2.272 136 G HA2 0.214 4.174 3.960 0.000 0.000 0.247 136 G HA3 0.214 4.174 3.960 0.000 0.000 0.247 136 G C 0.519 175.396 174.900 -0.037 0.000 1.272 136 G CA -0.484 44.592 45.100 -0.040 0.000 0.921 136 G HN 0.714 nan 8.290 nan 0.000 0.495 137 I N 0.044 120.592 120.570 -0.036 0.000 2.775 137 I HA 0.476 4.646 4.170 0.000 0.000 0.290 137 I C 0.031 176.131 176.117 -0.028 0.000 1.203 137 I CA -0.145 61.136 61.300 -0.032 0.000 1.433 137 I CB 0.759 38.739 38.000 -0.033 0.000 1.354 137 I HN 0.472 nan 8.210 nan 0.000 0.579 138 D N 2.802 123.187 120.400 -0.026 0.000 3.024 138 D HA 0.202 4.842 4.640 0.000 0.000 0.354 138 D C -1.330 174.957 176.300 -0.022 0.000 1.431 138 D CA -0.549 53.437 54.000 -0.023 0.000 0.842 138 D CB 0.899 41.685 40.800 -0.024 0.000 1.437 138 D HN 0.659 nan 8.370 nan 0.000 0.507 139 E N 1.260 121.448 120.200 -0.020 0.000 2.502 139 E HA 0.097 4.447 4.350 0.000 0.000 0.261 139 E C -1.465 175.119 176.600 -0.027 0.000 0.974 139 E CA -0.594 55.794 56.400 -0.020 0.000 0.936 139 E CB 0.575 30.264 29.700 -0.018 0.000 0.926 139 E HN 0.169 nan 8.360 nan 0.000 0.459 140 P HA -0.262 nan 4.420 nan 0.000 0.216 140 P C 0.838 178.110 177.300 -0.045 0.000 1.150 140 P CA 1.319 64.394 63.100 -0.042 0.000 0.843 140 P CB 0.353 32.027 31.700 -0.043 0.000 0.787 141 N N 0.058 118.737 118.700 -0.036 0.000 2.216 141 N HA -0.075 4.665 4.740 0.000 0.000 0.183 141 N C 1.732 177.222 175.510 -0.033 0.000 1.017 141 N CA 0.810 53.838 53.050 -0.035 0.000 0.861 141 N CB -0.432 38.039 38.487 -0.027 0.000 0.986 141 N HN -0.043 nan 8.380 nan 0.000 0.428 142 V N 1.823 121.719 119.914 -0.030 0.000 2.270 142 V HA -0.196 3.924 4.120 0.000 0.000 0.245 142 V C 2.607 178.681 176.094 -0.033 0.000 1.043 142 V CA 1.506 63.789 62.300 -0.028 0.000 1.014 142 V CB -0.504 31.305 31.823 -0.024 0.000 0.645 142 V HN 0.265 nan 8.190 nan 0.000 0.447 143 M N 0.085 119.662 119.600 -0.037 0.000 2.106 143 M HA -0.223 4.257 4.480 0.000 0.000 0.259 143 M C 2.408 178.680 176.300 -0.048 0.000 1.068 143 M CA 2.254 57.529 55.300 -0.043 0.000 1.100 143 M CB -0.717 31.856 32.600 -0.045 0.000 1.351 143 M HN 0.423 nan 8.290 nan 0.000 0.404 144 A N 0.174 122.963 122.820 -0.052 0.000 1.917 144 A HA -0.252 4.068 4.320 0.000 0.000 0.219 144 A C 2.006 179.562 177.584 -0.046 0.000 1.182 144 A CA 1.901 53.903 52.037 -0.058 0.000 0.633 144 A CB -0.768 18.195 19.000 -0.062 0.000 0.819 144 A HN 0.622 nan 8.150 nan 0.000 0.448 145 Q N -0.789 118.989 119.800 -0.038 0.000 2.046 145 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 145 Q C 2.007 177.990 176.000 -0.028 0.000 0.975 145 Q CA 1.234 57.020 55.803 -0.030 0.000 0.836 145 Q CB -0.183 28.540 28.738 -0.025 0.000 0.896 145 Q HN 0.420 nan 8.270 nan 0.000 0.428 146 K N 0.692 121.073 120.400 -0.032 0.000 2.152 146 K HA -0.102 4.218 4.320 0.000 0.000 0.206 146 K C 1.988 178.566 176.600 -0.037 0.000 1.048 146 K CA 1.186 57.453 56.287 -0.034 0.000 0.933 146 K CB -0.386 32.090 32.500 -0.039 0.000 0.721 146 K HN 0.192 nan 8.250 nan 0.000 0.447 147 A N 0.994 123.790 122.820 -0.040 0.000 1.902 147 A HA -0.117 4.204 4.320 0.000 0.000 0.217 147 A C 2.468 180.041 177.584 -0.020 0.000 1.181 147 A CA 1.574 53.589 52.037 -0.038 0.000 0.623 147 A CB -0.591 18.380 19.000 -0.048 0.000 0.818 147 A HN 0.069 nan 8.150 nan 0.000 0.443 148 V N 0.197 120.098 119.914 -0.021 0.000 2.515 148 V HA -0.258 3.862 4.120 0.000 0.000 0.250 148 V C 2.335 178.430 176.094 0.002 0.000 1.058 148 V CA 2.194 64.488 62.300 -0.011 0.000 1.064 148 V CB -0.910 30.903 31.823 -0.016 0.000 0.675 148 V HN 0.638 nan 8.190 nan 0.000 0.461 149 E N -0.006 120.192 120.200 -0.003 0.000 2.047 149 E HA -0.179 4.171 4.350 0.000 0.000 0.191 149 E C 2.334 178.953 176.600 0.031 0.000 0.987 149 E CA 0.972 57.375 56.400 0.005 0.000 0.799 149 E CB -0.156 29.539 29.700 -0.007 0.000 0.752 149 E HN 0.453 nan 8.360 nan 0.000 0.449 150 K N 0.689 121.103 120.400 0.023 0.000 2.026 150 K HA -0.112 4.208 4.320 0.000 0.000 0.208 150 K C 2.290 179.007 176.600 0.195 0.000 1.048 150 K CA 0.868 57.197 56.287 0.070 0.000 0.929 150 K CB -0.684 31.777 32.500 -0.064 0.000 0.713 150 K HN 0.072 nan 8.250 nan 0.000 0.439 151 V N 2.015 121.994 119.914 0.110 0.000 2.407 151 V HA -0.224 3.896 4.120 0.000 0.000 0.248 151 V C 2.556 178.693 176.094 0.071 0.000 1.055 151 V CA 1.717 64.078 62.300 0.102 0.000 1.049 151 V CB -0.472 31.380 31.823 0.049 0.000 0.662 151 V HN 0.382 nan 8.190 nan 0.000 0.455 152 K N 0.048 120.479 120.400 0.051 0.000 2.147 152 K HA -0.104 4.216 4.320 0.000 0.000 0.205 152 K C 1.921 178.533 176.600 0.019 0.000 1.049 152 K CA 1.270 57.572 56.287 0.024 0.000 0.936 152 K CB -0.149 32.360 32.500 0.015 0.000 0.722 152 K HN 0.433 nan 8.250 nan 0.000 0.446 153 L N -0.550 120.709 121.223 0.061 0.000 2.551 153 L HA 0.031 4.371 4.340 0.000 0.000 0.228 153 L C 1.276 178.087 176.870 -0.100 0.000 1.153 153 L CA 0.799 55.656 54.840 0.028 0.000 0.851 153 L CB -0.014 42.140 42.059 0.159 0.000 0.959 153 L HN 0.632 nan 8.230 nan 0.000 0.451 154 G N -1.059 107.697 108.800 -0.073 0.000 2.192 154 G HA2 -0.242 3.718 3.960 0.000 0.000 0.193 154 G HA3 -0.242 3.718 3.960 0.000 0.000 0.193 154 G C 0.055 174.826 174.900 -0.215 0.000 0.999 154 G CA -0.719 44.279 45.100 -0.171 0.000 0.659 154 G HN 0.109 nan 8.290 nan 0.000 0.503 155 F N 2.295 122.230 119.950 -0.025 0.000 2.504 155 F HA 0.423 4.950 4.527 0.000 0.000 0.369 155 F C 1.418 177.218 175.800 -0.001 0.000 1.082 155 F CA 0.313 58.309 58.000 -0.007 0.000 1.216 155 F CB 1.144 40.143 39.000 -0.002 0.000 1.108 155 F HN 0.227 nan 8.300 nan 0.000 0.554 156 D N -1.087 119.407 120.400 0.156 0.000 2.369 156 D HA 0.081 4.721 4.640 0.000 0.000 0.211 156 D C -0.057 176.310 176.300 0.111 0.000 1.077 156 D CA 0.124 54.184 54.000 0.100 0.000 0.842 156 D CB 0.151 40.983 40.800 0.054 0.000 0.947 156 D HN 0.297 nan 8.370 nan 0.000 0.509 157 T N 0.519 115.167 114.554 0.157 0.000 2.928 157 T HA 0.510 4.860 4.350 0.000 0.000 0.296 157 T C -0.770 173.990 174.700 0.100 0.000 1.000 157 T CA -0.669 61.500 62.100 0.115 0.000 0.989 157 T CB 1.614 70.546 68.868 0.107 0.000 1.005 157 T HN 0.020 nan 8.240 nan 0.000 0.442 158 L N 2.645 123.896 121.223 0.046 0.000 2.346 158 L HA 0.618 4.958 4.340 0.000 0.000 0.276 158 L C 0.000 176.868 176.870 -0.004 0.000 1.006 158 L CA -1.006 53.833 54.840 -0.002 0.000 0.817 158 L CB 2.084 44.132 42.059 -0.018 0.000 1.272 158 L HN 0.394 nan 8.230 nan 0.000 0.421 159 K N 3.790 124.176 120.400 -0.024 0.000 2.213 159 K HA 0.674 4.994 4.320 0.000 0.000 0.270 159 K C -1.246 175.336 176.600 -0.029 0.000 1.002 159 K CA -0.406 55.870 56.287 -0.019 0.000 0.868 159 K CB 1.120 33.606 32.500 -0.024 0.000 1.093 159 K HN 0.530 nan 8.250 nan 0.000 0.454 160 I N 4.272 124.831 120.570 -0.018 0.000 2.498 160 I HA 0.261 4.431 4.170 0.000 0.000 0.290 160 I C -0.463 175.640 176.117 -0.023 0.000 1.032 160 I CA -1.006 60.281 61.300 -0.021 0.000 1.073 160 I CB 2.087 40.080 38.000 -0.012 0.000 1.251 160 I HN 0.452 nan 8.210 nan 0.000 0.426 161 K N 5.544 125.923 120.400 -0.036 0.000 2.276 161 K HA 0.529 4.849 4.320 0.000 0.000 0.283 161 K C -0.332 176.243 176.600 -0.042 0.000 1.044 161 K CA -0.392 55.863 56.287 -0.053 0.000 0.944 161 K CB 1.599 34.061 32.500 -0.063 0.000 1.012 161 K HN 0.487 nan 8.250 nan 0.000 0.472 162 V N -1.672 118.203 119.914 -0.066 0.000 3.105 162 V HA 0.840 4.960 4.120 0.000 0.000 0.311 162 V C 0.650 176.663 176.094 -0.134 0.000 1.282 162 V CA -0.154 62.132 62.300 -0.024 0.000 1.065 162 V CB 1.137 33.015 31.823 0.091 0.000 1.136 162 V HN 0.894 nan 8.190 nan 0.000 0.469 163 G N 0.062 108.856 108.800 -0.009 0.000 2.159 163 G HA2 -0.187 3.773 3.960 0.000 0.000 0.227 163 G HA3 -0.187 3.773 3.960 0.000 0.000 0.227 163 G C 0.555 175.480 174.900 0.043 0.000 0.986 163 G CA 0.878 45.897 45.100 -0.135 0.000 0.651 163 G HN 2.041 nan 8.290 nan 0.000 0.523 164 T N -1.481 113.118 114.554 0.074 0.000 3.206 164 T HA 0.555 4.905 4.350 0.000 0.000 0.253 164 T C 1.123 175.881 174.700 0.096 0.000 1.042 164 T CA 0.671 62.805 62.100 0.057 0.000 0.931 164 T CB 0.767 69.647 68.868 0.021 0.000 1.029 164 T HN 2.200 nan 8.240 nan 0.000 0.564 165 G N 0.801 109.703 108.800 0.169 0.000 3.313 165 G HA2 0.064 4.024 3.960 0.000 0.000 0.659 165 G HA3 0.064 4.024 3.960 0.000 0.000 0.659 165 G C 0.010 174.996 174.900 0.144 0.000 1.286 165 G CA -0.382 44.803 45.100 0.141 0.000 1.077 165 G HN 0.196 nan 8.290 nan 0.000 0.551 166 I N 1.493 122.136 120.570 0.122 0.000 2.194 166 I HA -0.187 3.983 4.170 0.000 0.000 0.246 166 I C 2.706 178.863 176.117 0.066 0.000 1.093 166 I CA 2.872 64.217 61.300 0.074 0.000 1.355 166 I CB 0.002 37.990 38.000 -0.020 0.000 1.046 166 I HN 0.788 nan 8.210 nan 0.000 0.413 167 E N 1.304 121.534 120.200 0.051 0.000 2.110 167 E HA -0.201 4.149 4.350 0.000 0.000 0.193 167 E C 2.069 178.697 176.600 0.046 0.000 0.988 167 E CA 1.601 58.027 56.400 0.044 0.000 0.804 167 E CB -1.168 28.551 29.700 0.032 0.000 0.745 167 E HN 0.543 nan 8.360 nan 0.000 0.458 168 A N 2.049 124.899 122.820 0.051 0.000 1.872 168 A HA -0.156 4.164 4.320 0.000 0.000 0.214 168 A C 1.917 179.528 177.584 0.045 0.000 1.187 168 A CA 1.599 53.660 52.037 0.041 0.000 0.614 168 A CB -0.396 18.628 19.000 0.040 0.000 0.826 168 A HN 0.170 nan 8.150 nan 0.000 0.442 169 D N 0.370 120.817 120.400 0.079 0.000 2.084 169 D HA -0.146 4.494 4.640 0.000 0.000 0.194 169 D C 1.918 178.262 176.300 0.073 0.000 0.990 169 D CA 1.429 55.485 54.000 0.093 0.000 0.826 169 D CB -0.446 40.457 40.800 0.173 0.000 0.971 169 D HN 0.507 nan 8.370 nan 0.000 0.453 170 I N 1.421 122.046 120.570 0.092 0.000 2.264 170 I HA -0.268 3.902 4.170 0.000 0.000 0.248 170 I C 2.569 178.693 176.117 0.011 0.000 1.111 170 I CA 0.978 62.346 61.300 0.114 0.000 1.382 170 I CB -0.264 37.832 38.000 0.160 0.000 1.060 170 I HN -0.076 nan 8.210 nan 0.000 0.418 171 A N 1.072 123.895 122.820 0.005 0.000 1.858 171 A HA -0.198 4.122 4.320 0.000 0.000 0.216 171 A C 2.420 179.956 177.584 -0.080 0.000 1.190 171 A CA 1.491 53.508 52.037 -0.034 0.000 0.617 171 A CB -0.558 18.437 19.000 -0.009 0.000 0.827 171 A HN 0.308 nan 8.150 nan 0.000 0.443 172 R N -0.682 119.784 120.500 -0.056 0.000 2.081 172 R HA -0.077 4.263 4.340 0.000 0.000 0.235 172 R C 2.043 178.273 176.300 -0.117 0.000 1.131 172 R CA 1.435 57.493 56.100 -0.069 0.000 0.960 172 R CB -0.624 29.654 30.300 -0.036 0.000 0.856 172 R HN 0.392 nan 8.270 nan 0.000 0.436 173 V N 1.697 121.534 119.914 -0.129 0.000 2.295 173 V HA -0.284 3.836 4.120 0.000 0.000 0.246 173 V C 2.456 178.295 176.094 -0.425 0.000 1.049 173 V CA 1.833 64.015 62.300 -0.196 0.000 1.024 173 V CB -0.522 31.240 31.823 -0.101 0.000 0.648 173 V HN 0.337 nan 8.190 nan 0.000 0.447 174 K N 0.377 120.414 120.400 -0.604 0.000 2.032 174 K HA -0.219 4.101 4.320 0.000 0.000 0.209 174 K C 2.204 178.580 176.600 -0.373 0.000 1.048 174 K CA 1.755 57.596 56.287 -0.745 0.000 0.927 174 K CB -0.364 31.834 32.500 -0.503 0.000 0.712 174 K HN 0.415 nan 8.250 nan 0.000 0.441 175 A N 1.639 124.317 122.820 -0.237 0.000 1.877 175 A HA -0.153 4.167 4.320 0.000 0.000 0.216 175 A C 2.070 179.559 177.584 -0.158 0.000 1.186 175 A CA 1.440 53.384 52.037 -0.155 0.000 0.620 175 A CB -0.496 18.440 19.000 -0.106 0.000 0.822 175 A HN 0.306 nan 8.150 nan 0.000 0.443 176 I N -0.469 120.000 120.570 -0.167 0.000 2.142 176 I HA -0.202 3.968 4.170 0.000 0.000 0.240 176 I C 2.559 178.565 176.117 -0.185 0.000 1.078 176 I CA 1.934 63.147 61.300 -0.145 0.000 1.343 176 I CB -1.300 36.626 38.000 -0.123 0.000 1.046 176 I HN 0.345 nan 8.210 nan 0.000 0.405 177 R N 1.717 122.058 120.500 -0.264 0.000 2.083 177 R HA -0.174 4.166 4.340 0.000 0.000 0.237 177 R C 2.022 178.100 176.300 -0.370 0.000 1.137 177 R CA 1.687 57.567 56.100 -0.367 0.000 0.951 177 R CB -0.576 29.447 30.300 -0.461 0.000 0.851 177 R HN 0.418 nan 8.270 nan 0.000 0.434 178 E N -0.838 119.193 120.200 -0.281 0.000 2.472 178 E HA -0.054 4.296 4.350 0.000 0.000 0.200 178 E C 1.325 177.848 176.600 -0.128 0.000 1.046 178 E CA 0.696 56.988 56.400 -0.180 0.000 0.871 178 E CB 0.125 29.756 29.700 -0.115 0.000 0.806 178 E HN 0.501 nan 8.360 nan 0.000 0.533 179 A N 0.628 123.367 122.820 -0.134 0.000 1.942 179 A HA -0.006 4.314 4.320 0.000 0.000 0.209 179 A C 2.252 179.789 177.584 -0.079 0.000 1.214 179 A CA 0.563 52.546 52.037 -0.090 0.000 0.686 179 A CB 0.055 19.006 19.000 -0.082 0.000 0.871 179 A HN 0.191 nan 8.150 nan 0.000 0.460 180 V N -3.721 116.132 119.914 -0.100 0.000 3.565 180 V HA 0.561 4.681 4.120 0.000 0.000 0.260 180 V C 1.046 177.094 176.094 -0.076 0.000 1.231 180 V CA 0.443 62.700 62.300 -0.072 0.000 1.100 180 V CB -0.927 30.860 31.823 -0.060 0.000 0.807 180 V HN 1.677 nan 8.190 nan 0.000 0.454 181 G N -0.119 108.595 108.800 -0.143 0.000 2.662 181 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 181 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 181 G C -0.549 174.252 174.900 -0.165 0.000 1.271 181 G CA -0.181 44.842 45.100 -0.128 0.000 0.816 181 G HN 0.189 nan 8.290 nan 0.000 0.608 182 F N 0.999 120.969 119.950 0.033 0.000 2.816 182 F HA 0.140 4.667 4.527 0.000 0.000 0.302 182 F C 2.324 178.144 175.800 0.034 0.000 1.178 182 F CA 1.074 59.098 58.000 0.040 0.000 1.421 182 F CB 0.297 39.322 39.000 0.043 0.000 1.114 182 F HN 0.579 nan 8.300 nan 0.000 0.573 183 D N -0.588 119.902 120.400 0.151 0.000 2.350 183 D HA -0.024 4.616 4.640 0.000 0.000 0.213 183 D C 0.585 176.932 176.300 0.077 0.000 1.031 183 D CA 0.478 54.542 54.000 0.106 0.000 0.861 183 D CB 0.363 41.208 40.800 0.076 0.000 0.926 183 D HN 0.062 nan 8.370 nan 0.000 0.520 184 I N 1.592 122.198 120.570 0.061 0.000 2.331 184 I HA 0.200 4.370 4.170 0.000 0.000 0.292 184 I C 0.528 176.681 176.117 0.060 0.000 0.998 184 I CA -0.887 60.442 61.300 0.049 0.000 1.267 184 I CB 1.400 39.414 38.000 0.022 0.000 1.386 184 I HN -0.267 nan 8.210 nan 0.000 0.476 185 K N 6.572 127.011 120.400 0.065 0.000 2.276 185 K HA 0.523 4.844 4.320 0.000 0.000 0.283 185 K C -0.819 175.816 176.600 0.058 0.000 1.044 185 K CA -0.391 55.938 56.287 0.069 0.000 0.944 185 K CB 1.105 33.645 32.500 0.067 0.000 1.012 185 K HN 0.423 nan 8.250 nan 0.000 0.472 186 L N 4.092 125.351 121.223 0.060 0.000 2.313 186 L HA 0.466 4.806 4.340 0.000 0.000 0.283 186 L C -0.065 176.837 176.870 0.053 0.000 1.013 186 L CA -0.769 54.099 54.840 0.047 0.000 0.816 186 L CB 1.510 43.596 42.059 0.044 0.000 1.236 186 L HN 0.433 nan 8.230 nan 0.000 0.419 187 R N 4.036 124.560 120.500 0.039 0.000 2.393 187 R HA 0.707 5.047 4.340 0.000 0.000 0.310 187 R C -1.131 175.187 176.300 0.030 0.000 0.968 187 R CA -0.670 55.452 56.100 0.037 0.000 0.867 187 R CB 1.888 32.205 30.300 0.028 0.000 1.124 187 R HN 0.494 nan 8.270 nan 0.000 0.450 188 L N 1.730 122.977 121.223 0.040 0.000 2.334 188 L HA 0.419 4.759 4.340 0.000 0.000 0.276 188 L C -0.420 176.452 176.870 0.003 0.000 1.014 188 L CA -0.802 54.058 54.840 0.033 0.000 0.815 188 L CB 1.740 43.847 42.059 0.080 0.000 1.268 188 L HN 0.476 nan 8.230 nan 0.000 0.428 189 D N 1.604 121.983 120.400 -0.035 0.000 2.454 189 D HA 0.374 5.014 4.640 0.000 0.000 0.247 189 D C 0.361 176.570 176.300 -0.153 0.000 1.129 189 D CA -0.370 53.586 54.000 -0.074 0.000 0.877 189 D CB 2.172 42.934 40.800 -0.064 0.000 1.082 189 D HN 0.598 nan 8.370 nan 0.000 0.537 190 A N 3.658 126.328 122.820 -0.250 0.000 2.235 190 A HA -0.008 4.312 4.320 0.000 0.000 0.208 190 A C 0.839 178.161 177.584 -0.435 0.000 1.172 190 A CA 0.010 51.729 52.037 -0.531 0.000 0.786 190 A CB -0.671 17.732 19.000 -0.995 0.000 0.804 190 A HN 0.758 nan 8.150 nan 0.000 0.479 191 N N 0.198 118.750 118.700 -0.246 0.000 2.698 191 N HA -0.252 4.488 4.740 0.000 0.000 0.258 191 N C -0.123 175.282 175.510 -0.175 0.000 0.978 191 N CA 0.983 53.930 53.050 -0.170 0.000 0.777 191 N CB -1.521 36.881 38.487 -0.142 0.000 0.907 191 N HN 0.707 nan 8.380 nan 0.000 0.543 192 Q N -3.787 115.912 119.800 -0.169 0.000 2.480 192 Q HA -0.337 4.003 4.340 0.000 0.000 0.265 192 Q C 1.033 176.939 176.000 -0.155 0.000 1.072 192 Q CA 0.836 56.569 55.803 -0.116 0.000 1.018 192 Q CB -1.637 27.074 28.738 -0.045 0.000 1.433 192 Q HN 0.734 nan 8.270 nan 0.000 0.513 193 A N -0.783 121.831 122.820 -0.344 0.000 2.119 193 A HA 0.013 4.333 4.320 0.000 0.000 0.216 193 A C 0.262 177.756 177.584 -0.150 0.000 1.152 193 A CA 0.524 52.352 52.037 -0.349 0.000 0.708 193 A CB 0.205 18.863 19.000 -0.571 0.000 0.805 193 A HN 0.444 nan 8.150 nan 0.000 0.460 194 W N -0.184 121.131 121.300 0.026 0.000 2.799 194 W HA 0.485 5.145 4.660 0.000 0.000 0.349 194 W C 0.213 176.752 176.519 0.034 0.000 1.100 194 W CA -0.678 56.685 57.345 0.029 0.000 1.174 194 W CB 0.188 29.668 29.460 0.034 0.000 1.427 194 W HN 0.106 nan 8.180 nan 0.000 0.547 195 T N -1.503 113.218 114.554 0.278 0.000 2.868 195 T HA 0.198 4.548 4.350 0.000 0.000 0.292 195 T C -1.728 173.083 174.700 0.186 0.000 1.028 195 T CA -1.219 60.980 62.100 0.165 0.000 1.059 195 T CB 1.625 70.554 68.868 0.101 0.000 0.991 195 T HN 0.005 nan 8.240 nan 0.000 0.531 196 P HA -0.133 nan 4.420 nan 0.000 0.216 196 P C 1.525 178.966 177.300 0.235 0.000 1.154 196 P CA 1.276 64.508 63.100 0.219 0.000 0.865 196 P CB 0.088 31.899 31.700 0.185 0.000 0.789 197 K N -0.485 120.001 120.400 0.144 0.000 2.025 197 K HA -0.157 4.163 4.320 0.000 0.000 0.207 197 K C 1.532 178.156 176.600 0.040 0.000 1.049 197 K CA 1.704 58.063 56.287 0.120 0.000 0.933 197 K CB -0.434 32.094 32.500 0.046 0.000 0.714 197 K HN -0.030 nan 8.250 nan 0.000 0.438 198 D N 0.316 120.719 120.400 0.005 0.000 2.219 198 D HA -0.081 4.559 4.640 0.000 0.000 0.205 198 D C 1.680 177.781 176.300 -0.331 0.000 0.970 198 D CA 1.036 54.955 54.000 -0.135 0.000 0.851 198 D CB -0.049 40.693 40.800 -0.098 0.000 0.943 198 D HN 0.359 nan 8.370 nan 0.000 0.488 199 A N 0.612 123.372 122.820 -0.100 0.000 1.873 199 A HA -0.132 4.188 4.320 0.000 0.000 0.215 199 A C 2.511 179.994 177.584 -0.169 0.000 1.186 199 A CA 1.151 53.141 52.037 -0.078 0.000 0.616 199 A CB -0.801 18.402 19.000 0.339 0.000 0.823 199 A HN 0.126 nan 8.150 nan 0.000 0.442 200 V N 0.500 120.383 119.914 -0.052 0.000 2.287 200 V HA -0.332 3.788 4.120 0.000 0.000 0.248 200 V C 2.487 178.506 176.094 -0.125 0.000 1.053 200 V CA 2.503 64.761 62.300 -0.069 0.000 1.027 200 V CB -0.778 31.028 31.823 -0.028 0.000 0.646 200 V HN 0.562 nan 8.190 nan 0.000 0.447 201 K N 0.218 120.528 120.400 -0.151 0.000 2.026 201 K HA -0.125 4.195 4.320 0.000 0.000 0.208 201 K C 2.346 178.806 176.600 -0.234 0.000 1.048 201 K CA 1.512 57.701 56.287 -0.163 0.000 0.929 201 K CB -0.461 31.950 32.500 -0.148 0.000 0.713 201 K HN 0.476 nan 8.250 nan 0.000 0.439 202 A N 1.722 124.288 122.820 -0.424 0.000 1.877 202 A HA -0.147 4.173 4.320 0.000 0.000 0.216 202 A C 2.178 179.589 177.584 -0.288 0.000 1.186 202 A CA 1.327 53.057 52.037 -0.511 0.000 0.620 202 A CB -0.655 17.598 19.000 -1.246 0.000 0.822 202 A HN 0.173 nan 8.150 nan 0.000 0.443 203 I N -0.471 119.953 120.570 -0.244 0.000 2.226 203 I HA -0.329 3.841 4.170 0.000 0.000 0.245 203 I C 2.754 178.841 176.117 -0.050 0.000 1.100 203 I CA 1.603 62.870 61.300 -0.056 0.000 1.374 203 I CB -0.522 37.481 38.000 0.005 0.000 1.057 203 I HN 0.449 nan 8.210 nan 0.000 0.413 204 Q N 0.520 120.272 119.800 -0.081 0.000 2.170 204 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 204 Q C 2.419 178.374 176.000 -0.075 0.000 0.976 204 Q CA 1.627 57.387 55.803 -0.071 0.000 0.858 204 Q CB -0.213 28.480 28.738 -0.075 0.000 0.907 204 Q HN 0.602 nan 8.270 nan 0.000 0.433 205 A N 0.599 123.370 122.820 -0.082 0.000 1.898 205 A HA -0.068 4.252 4.320 0.000 0.000 0.214 205 A C 1.965 179.517 177.584 -0.053 0.000 1.183 205 A CA 0.784 52.779 52.037 -0.071 0.000 0.622 205 A CB -0.388 18.575 19.000 -0.062 0.000 0.824 205 A HN 0.263 nan 8.150 nan 0.000 0.444 206 L N -0.636 120.591 121.223 0.007 0.000 2.313 206 L HA -0.045 4.295 4.340 0.000 0.000 0.214 206 L C 2.855 179.765 176.870 0.068 0.000 1.119 206 L CA 0.593 55.499 54.840 0.110 0.000 0.809 206 L CB -0.381 41.774 42.059 0.159 0.000 0.933 206 L HN 0.410 nan 8.230 nan 0.000 0.449 207 A N 0.092 122.913 122.820 0.002 0.000 2.076 207 A HA -0.227 4.093 4.320 0.000 0.000 0.220 207 A C 1.708 179.262 177.584 -0.049 0.000 1.160 207 A CA 1.768 53.804 52.037 -0.001 0.000 0.653 207 A CB -0.430 18.558 19.000 -0.021 0.000 0.801 207 A HN 0.356 nan 8.150 nan 0.000 0.455 208 D N -1.319 118.968 120.400 -0.188 0.000 2.309 208 D HA -0.116 4.524 4.640 0.000 0.000 0.212 208 D C 0.300 176.445 176.300 -0.258 0.000 0.968 208 D CA 1.047 54.860 54.000 -0.313 0.000 0.882 208 D CB -0.295 40.188 40.800 -0.528 0.000 0.918 208 D HN 0.660 nan 8.370 nan 0.000 0.503 209 Y N 0.351 120.750 120.300 0.163 0.000 2.625 209 Y HA 0.208 4.758 4.550 0.000 0.000 0.285 209 Y C 0.320 176.410 175.900 0.316 0.000 1.168 209 Y CA -0.630 57.636 58.100 0.277 0.000 1.250 209 Y CB -0.620 37.916 38.460 0.128 0.000 1.130 209 Y HN -0.110 nan 8.280 nan 0.000 0.526 210 Q N 1.582 121.574 119.800 0.319 0.000 2.401 210 Q HA -0.168 4.172 4.340 0.000 0.000 0.355 210 Q C -1.468 174.651 176.000 0.200 0.000 1.355 210 Q CA -0.003 55.946 55.803 0.242 0.000 0.971 210 Q CB -0.680 28.270 28.738 0.352 0.000 1.102 210 Q HN 0.272 nan 8.270 nan 0.000 0.309 211 I N 3.174 123.829 120.570 0.142 0.000 2.354 211 I HA 0.092 4.262 4.170 0.000 0.000 0.292 211 I C 1.487 177.658 176.117 0.089 0.000 0.989 211 I CA 0.063 61.434 61.300 0.119 0.000 1.188 211 I CB 1.351 39.422 38.000 0.118 0.000 1.342 211 I HN 0.686 nan 8.210 nan 0.000 0.457 212 E N 5.833 126.081 120.200 0.080 0.000 2.051 212 E HA -0.118 4.232 4.350 0.000 0.000 0.192 212 E C -0.342 176.291 176.600 0.055 0.000 0.991 212 E CA 1.335 57.773 56.400 0.063 0.000 0.799 212 E CB 0.421 30.155 29.700 0.058 0.000 0.748 212 E HN 0.572 nan 8.360 nan 0.000 0.449 213 L N -3.870 117.388 121.223 0.058 0.000 2.838 213 L HA 0.514 4.854 4.340 0.000 0.000 0.266 213 L C -1.374 175.534 176.870 0.064 0.000 1.040 213 L CA -1.134 53.738 54.840 0.054 0.000 0.906 213 L CB 1.810 43.894 42.059 0.041 0.000 1.501 213 L HN -0.320 nan 8.230 nan 0.000 0.407 214 V N 0.582 120.537 119.914 0.069 0.000 2.483 214 V HA 0.532 4.652 4.120 0.000 0.000 0.297 214 V C -0.393 175.733 176.094 0.054 0.000 1.027 214 V CA -0.314 62.036 62.300 0.083 0.000 0.855 214 V CB 1.387 33.297 31.823 0.146 0.000 0.995 214 V HN 0.886 nan 8.190 nan 0.000 0.424 215 E N 3.202 123.415 120.200 0.021 0.000 2.227 215 E HA 0.342 4.692 4.350 0.000 0.000 0.282 215 E C -0.079 176.507 176.600 -0.023 0.000 1.015 215 E CA -0.657 55.743 56.400 0.000 0.000 0.823 215 E CB 0.787 30.478 29.700 -0.014 0.000 1.081 215 E HN 0.634 nan 8.360 nan 0.000 0.396 216 Q N 3.720 123.517 119.800 -0.004 0.000 2.410 216 Q HA -0.167 4.173 4.340 0.000 0.000 0.369 216 Q C -1.966 174.005 176.000 -0.048 0.000 1.342 216 Q CA 0.653 56.450 55.803 -0.010 0.000 1.133 216 Q CB -0.156 28.572 28.738 -0.017 0.000 1.288 216 Q HN 0.477 nan 8.270 nan 0.000 0.320 217 P HA -0.077 nan 4.420 nan 0.000 0.223 217 P C 0.415 177.747 177.300 0.055 0.000 1.151 217 P CA 1.431 64.550 63.100 0.032 0.000 0.787 217 P CB 0.154 32.023 31.700 0.283 0.000 0.788 218 V N -4.152 115.804 119.914 0.070 0.000 3.158 218 V HA 0.503 4.623 4.120 0.000 0.000 0.315 218 V C -0.062 176.055 176.094 0.038 0.000 1.148 218 V CA -1.784 60.563 62.300 0.079 0.000 1.042 218 V CB 1.478 33.373 31.823 0.119 0.000 1.101 218 V HN -0.262 nan 8.190 nan 0.000 0.448 219 K N 1.302 121.727 120.400 0.040 0.000 2.524 219 K HA 0.068 4.388 4.320 0.000 0.000 0.279 219 K C 1.592 178.213 176.600 0.035 0.000 0.993 219 K CA 0.511 56.815 56.287 0.029 0.000 1.030 219 K CB 0.662 33.179 32.500 0.027 0.000 0.891 219 K HN 0.826 nan 8.250 nan 0.000 0.488 220 R N 3.107 123.630 120.500 0.038 0.000 2.139 220 R HA -0.211 4.129 4.340 0.000 0.000 0.243 220 R C 1.206 177.525 176.300 0.031 0.000 1.145 220 R CA 1.520 57.651 56.100 0.051 0.000 0.976 220 R CB -0.140 30.206 30.300 0.077 0.000 0.866 220 R HN 0.487 nan 8.270 nan 0.000 0.449 221 R N 0.296 120.803 120.500 0.013 0.000 2.276 221 R HA 0.016 4.356 4.340 0.000 0.000 0.196 221 R C 0.060 176.366 176.300 0.011 0.000 0.961 221 R CA 0.402 56.502 56.100 -0.001 0.000 1.024 221 R CB 0.056 30.346 30.300 -0.018 0.000 0.940 221 R HN 0.179 nan 8.270 nan 0.000 0.480 222 D N 1.345 121.759 120.400 0.024 0.000 2.619 222 D HA 0.048 4.688 4.640 0.000 0.000 0.224 222 D C 1.096 177.422 176.300 0.043 0.000 1.133 222 D CA 0.003 54.022 54.000 0.032 0.000 1.017 222 D CB 0.138 40.962 40.800 0.040 0.000 1.077 222 D HN 0.072 nan 8.370 nan 0.000 0.503 223 L N 1.107 122.352 121.223 0.036 0.000 2.093 223 L HA -0.083 4.257 4.340 0.000 0.000 0.208 223 L C 2.081 178.983 176.870 0.053 0.000 1.085 223 L CA 0.824 55.690 54.840 0.043 0.000 0.755 223 L CB -0.154 41.924 42.059 0.032 0.000 0.904 223 L HN 0.302 nan 8.230 nan 0.000 0.435 224 E N 0.330 120.558 120.200 0.046 0.000 2.077 224 E HA -0.160 4.190 4.350 0.000 0.000 0.193 224 E C 2.244 178.896 176.600 0.087 0.000 0.989 224 E CA 1.104 57.536 56.400 0.054 0.000 0.800 224 E CB -0.261 29.456 29.700 0.028 0.000 0.746 224 E HN 0.550 nan 8.360 nan 0.000 0.452 225 G N 1.357 110.205 108.800 0.080 0.000 2.402 225 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 225 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 225 G C 1.553 176.558 174.900 0.174 0.000 1.162 225 G CA 0.328 45.501 45.100 0.123 0.000 0.777 225 G HN 0.121 nan 8.290 nan 0.000 0.539 226 L N 0.903 122.199 121.223 0.122 0.000 2.046 226 L HA 0.068 4.408 4.340 0.000 0.000 0.208 226 L C 2.634 179.566 176.870 0.103 0.000 1.077 226 L CA 2.367 57.273 54.840 0.109 0.000 0.747 226 L CB -0.479 41.628 42.059 0.080 0.000 0.896 226 L HN 0.277 nan 8.230 nan 0.000 0.432 227 K N -1.920 118.542 120.400 0.102 0.000 2.097 227 K HA -0.270 4.050 4.320 0.000 0.000 0.206 227 K C 2.269 178.931 176.600 0.104 0.000 1.049 227 K CA 1.629 57.968 56.287 0.086 0.000 0.933 227 K CB -0.452 32.096 32.500 0.081 0.000 0.717 227 K HN 0.398 nan 8.250 nan 0.000 0.442 228 Y N 1.587 121.903 120.300 0.028 0.000 2.097 228 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 228 Y C 2.020 177.937 175.900 0.029 0.000 1.152 228 Y CA 1.929 60.044 58.100 0.025 0.000 1.136 228 Y CB -0.589 37.886 38.460 0.025 0.000 0.975 228 Y HN 0.012 nan 8.280 nan 0.000 0.498 229 V N -2.448 117.465 119.914 -0.002 0.000 2.332 229 V HA -0.274 3.846 4.120 0.000 0.000 0.248 229 V C 1.999 178.034 176.094 -0.098 0.000 1.055 229 V CA 2.640 64.893 62.300 -0.077 0.000 1.038 229 V CB -1.686 30.184 31.823 0.078 0.000 0.651 229 V HN 0.469 nan 8.190 nan 0.000 0.450 230 T N 1.700 116.233 114.554 -0.035 0.000 2.759 230 T HA -0.150 4.200 4.350 0.000 0.000 0.269 230 T C 2.054 176.717 174.700 -0.063 0.000 1.042 230 T CA 2.220 64.303 62.100 -0.027 0.000 1.140 230 T CB -0.512 68.359 68.868 0.005 0.000 0.864 230 T HN 0.910 nan 8.240 nan 0.000 0.455 231 S N 0.641 116.281 115.700 -0.100 0.000 2.496 231 S HA 0.035 4.505 4.470 0.000 0.000 0.224 231 S C 1.832 176.332 174.600 -0.165 0.000 0.996 231 S CA 0.187 58.323 58.200 -0.107 0.000 0.927 231 S CB -0.092 63.061 63.200 -0.078 0.000 0.774 231 S HN 0.289 nan 8.310 nan 0.000 0.524 232 Q N 1.016 120.657 119.800 -0.266 0.000 2.396 232 Q HA 0.293 4.633 4.340 0.000 0.000 0.209 232 Q C 0.672 176.579 176.000 -0.156 0.000 0.906 232 Q CA 0.370 56.011 55.803 -0.271 0.000 0.927 232 Q CB 0.869 29.312 28.738 -0.491 0.000 1.069 232 Q HN 0.694 nan 8.270 nan 0.000 0.523 233 V N -1.997 117.848 119.914 -0.115 0.000 2.680 233 V HA 0.442 4.562 4.120 0.000 0.000 0.309 233 V C 0.562 176.629 176.094 -0.044 0.000 1.052 233 V CA -0.879 61.380 62.300 -0.068 0.000 0.908 233 V CB 1.992 33.786 31.823 -0.049 0.000 1.001 233 V HN 0.002 nan 8.190 nan 0.000 0.431 234 N N 1.359 120.040 118.700 -0.032 0.000 2.467 234 N HA -0.008 4.732 4.740 0.000 0.000 0.184 234 N C 0.464 175.970 175.510 -0.007 0.000 1.106 234 N CA 0.267 53.305 53.050 -0.021 0.000 0.892 234 N CB 0.241 38.716 38.487 -0.020 0.000 0.969 234 N HN 0.856 nan 8.380 nan 0.000 0.454 235 T N 0.884 115.438 114.554 -0.001 0.000 2.916 235 T HA 0.014 4.364 4.350 0.000 0.000 0.303 235 T C 0.065 174.777 174.700 0.020 0.000 1.025 235 T CA 0.286 62.396 62.100 0.017 0.000 1.142 235 T CB 1.117 70.003 68.868 0.030 0.000 0.947 235 T HN -0.004 nan 8.240 nan 0.000 0.544 236 T N 5.275 119.845 114.554 0.026 0.000 2.853 236 T HA 0.190 4.540 4.350 0.000 0.000 0.298 236 T C 0.303 175.024 174.700 0.035 0.000 0.978 236 T CA -0.257 61.859 62.100 0.026 0.000 1.152 236 T CB -0.070 68.814 68.868 0.026 0.000 0.914 236 T HN 0.261 nan 8.240 nan 0.000 0.539 237 I N 4.070 124.659 120.570 0.031 0.000 2.377 237 I HA 0.434 4.604 4.170 0.000 0.000 0.293 237 I C 0.057 176.194 176.117 0.034 0.000 0.987 237 I CA -0.758 60.567 61.300 0.041 0.000 1.185 237 I CB 1.473 39.499 38.000 0.043 0.000 1.341 237 I HN 0.643 nan 8.210 nan 0.000 0.455 238 M N 5.207 124.828 119.600 0.034 0.000 2.383 238 M HA 0.715 5.195 4.480 0.000 0.000 0.325 238 M C -0.823 175.492 176.300 0.026 0.000 1.092 238 M CA -0.529 54.786 55.300 0.025 0.000 0.961 238 M CB 2.053 34.664 32.600 0.019 0.000 1.672 238 M HN 0.681 nan 8.290 nan 0.000 0.438 239 A N 2.988 125.825 122.820 0.027 0.000 2.309 239 A HA 0.442 4.763 4.320 0.000 0.000 0.298 239 A C -0.477 177.122 177.584 0.025 0.000 1.165 239 A CA -0.393 51.664 52.037 0.034 0.000 0.821 239 A CB 0.704 19.730 19.000 0.044 0.000 1.102 239 A HN 0.966 nan 8.150 nan 0.000 0.500 240 D N 0.524 120.941 120.400 0.028 0.000 3.040 240 D HA 0.033 4.673 4.640 0.000 0.000 0.221 240 D C 1.214 177.539 176.300 0.042 0.000 1.515 240 D CA 0.375 54.380 54.000 0.008 0.000 1.379 240 D CB -0.208 40.585 40.800 -0.011 0.000 0.992 240 D HN 0.400 nan 8.370 nan 0.000 0.234 241 E N 0.244 120.491 120.200 0.078 0.000 2.267 241 E HA -0.020 4.330 4.350 0.000 0.000 0.197 241 E C 1.909 178.695 176.600 0.309 0.000 0.998 241 E CA 0.792 57.323 56.400 0.219 0.000 0.830 241 E CB -0.158 29.659 29.700 0.194 0.000 0.751 241 E HN 0.064 nan 8.360 nan 0.000 0.491 242 S N -0.762 115.042 115.700 0.174 0.000 2.515 242 S HA -0.024 4.446 4.470 0.000 0.000 0.231 242 S C 0.468 175.174 174.600 0.176 0.000 0.987 242 S CA 0.239 58.525 58.200 0.144 0.000 0.936 242 S CB -0.053 63.199 63.200 0.087 0.000 0.766 242 S HN 0.343 nan 8.310 nan 0.000 0.528 243 C N 0.930 120.362 119.300 0.220 0.000 2.407 243 C HA 0.611 5.071 4.460 0.000 0.000 0.328 243 C C 0.507 175.667 174.990 0.283 0.000 1.137 243 C CA -0.921 58.222 59.018 0.209 0.000 1.390 243 C CB -1.153 26.648 27.740 0.102 0.000 1.989 243 C HN 0.392 nan 8.230 nan 0.000 0.432 244 F N 2.370 122.353 119.950 0.056 0.000 2.399 244 F HA 0.237 4.764 4.527 -0.000 0.000 0.282 244 F C 1.322 177.167 175.800 0.074 0.000 1.027 244 F CA 0.885 58.936 58.000 0.085 0.000 1.333 244 F CB -0.069 39.016 39.000 0.142 0.000 1.132 244 F HN 0.656 nan 8.300 nan 0.000 0.590 245 D N -1.400 119.166 120.400 0.276 0.000 2.689 245 D HA 0.471 5.111 4.640 0.000 0.000 0.255 245 D C 1.083 177.439 176.300 0.094 0.000 1.113 245 D CA -0.125 53.971 54.000 0.160 0.000 1.115 245 D CB 0.132 41.034 40.800 0.170 0.000 1.334 245 D HN 0.005 nan 8.370 nan 0.000 0.621 246 A N -0.785 122.069 122.820 0.056 0.000 1.933 246 A HA -0.208 4.112 4.320 0.000 0.000 0.218 246 A C 2.018 179.622 177.584 0.033 0.000 1.175 246 A CA 1.682 53.735 52.037 0.026 0.000 0.628 246 A CB -0.988 18.012 19.000 -0.001 0.000 0.814 246 A HN 0.589 nan 8.150 nan 0.000 0.444 247 Q N -0.467 119.360 119.800 0.044 0.000 2.124 247 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 247 Q C 1.436 177.459 176.000 0.039 0.000 0.977 247 Q CA 1.449 57.274 55.803 0.036 0.000 0.850 247 Q CB -0.198 28.562 28.738 0.037 0.000 0.901 247 Q HN 0.603 nan 8.270 nan 0.000 0.429 248 D N 0.433 120.868 120.400 0.058 0.000 2.097 248 D HA -0.130 4.510 4.640 0.000 0.000 0.195 248 D C 1.793 178.124 176.300 0.052 0.000 0.989 248 D CA 1.332 55.369 54.000 0.061 0.000 0.827 248 D CB -0.236 40.627 40.800 0.105 0.000 0.966 248 D HN 0.243 nan 8.370 nan 0.000 0.456 249 A N 0.949 123.799 122.820 0.050 0.000 1.908 249 A HA -0.169 4.151 4.320 0.000 0.000 0.218 249 A C 2.170 179.768 177.584 0.023 0.000 1.181 249 A CA 1.170 53.228 52.037 0.034 0.000 0.627 249 A CB -0.785 18.230 19.000 0.024 0.000 0.818 249 A HN 0.246 nan 8.150 nan 0.000 0.445 250 L N -0.021 121.214 121.223 0.020 0.000 2.046 250 L HA -0.157 4.183 4.340 0.000 0.000 0.208 250 L C 2.273 179.153 176.870 0.016 0.000 1.077 250 L CA 2.842 57.691 54.840 0.014 0.000 0.747 250 L CB -0.706 41.360 42.059 0.012 0.000 0.896 250 L HN 0.526 nan 8.230 nan 0.000 0.432 251 E N -0.320 119.891 120.200 0.020 0.000 2.051 251 E HA -0.213 4.137 4.350 0.000 0.000 0.192 251 E C 2.116 178.729 176.600 0.021 0.000 0.991 251 E CA 1.893 58.304 56.400 0.019 0.000 0.799 251 E CB -0.507 29.205 29.700 0.019 0.000 0.748 251 E HN 0.572 nan 8.360 nan 0.000 0.449 252 L N 0.212 121.450 121.223 0.026 0.000 2.046 252 L HA -0.140 4.200 4.340 0.000 0.000 0.208 252 L C 2.619 179.502 176.870 0.022 0.000 1.077 252 L CA 1.347 56.204 54.840 0.028 0.000 0.747 252 L CB -0.709 41.370 42.059 0.034 0.000 0.896 252 L HN 0.246 nan 8.230 nan 0.000 0.432 253 V N -3.113 116.812 119.914 0.018 0.000 2.548 253 V HA -0.169 3.951 4.120 0.000 0.000 0.249 253 V C 2.326 178.427 176.094 0.012 0.000 1.055 253 V CA 1.199 63.506 62.300 0.013 0.000 1.065 253 V CB -0.632 31.195 31.823 0.008 0.000 0.681 253 V HN 0.342 nan 8.190 nan 0.000 0.462 254 K N 0.389 120.797 120.400 0.013 0.000 2.063 254 K HA -0.085 4.235 4.320 0.000 0.000 0.208 254 K C 2.011 178.619 176.600 0.014 0.000 1.048 254 K CA 1.591 57.885 56.287 0.012 0.000 0.928 254 K CB -0.149 32.358 32.500 0.011 0.000 0.713 254 K HN 0.370 nan 8.250 nan 0.000 0.442 255 K N -0.659 119.752 120.400 0.017 0.000 2.393 255 K HA 0.075 4.395 4.320 0.000 0.000 0.193 255 K C 0.765 177.378 176.600 0.022 0.000 1.026 255 K CA 0.642 56.941 56.287 0.020 0.000 1.064 255 K CB 0.657 33.171 32.500 0.024 0.000 0.833 255 K HN 0.355 nan 8.250 nan 0.000 0.521 256 G N 2.160 110.972 108.800 0.019 0.000 2.273 256 G HA2 -0.301 3.659 3.960 0.000 0.000 0.280 256 G HA3 -0.301 3.659 3.960 0.000 0.000 0.280 256 G C 0.824 175.738 174.900 0.023 0.000 1.047 256 G CA 0.977 46.087 45.100 0.018 0.000 0.869 256 G HN 0.260 nan 8.290 nan 0.000 0.502 257 T N -1.455 113.116 114.554 0.028 0.000 2.788 257 T HA 0.179 4.529 4.350 0.000 0.000 0.268 257 T C 1.500 176.220 174.700 0.034 0.000 1.044 257 T CA 1.821 63.943 62.100 0.036 0.000 1.139 257 T CB -0.107 68.784 68.868 0.039 0.000 0.867 257 T HN 1.579 nan 8.240 nan 0.000 0.454 258 V N -1.731 118.200 119.914 0.028 0.000 3.167 258 V HA 0.557 4.677 4.120 0.000 0.000 0.310 258 V C -0.419 175.686 176.094 0.019 0.000 1.207 258 V CA -0.957 61.359 62.300 0.027 0.000 1.059 258 V CB 2.064 33.906 31.823 0.031 0.000 1.079 258 V HN -0.142 nan 8.190 nan 0.000 0.446 259 D N -0.122 120.288 120.400 0.017 0.000 2.338 259 D HA 0.266 4.906 4.640 0.000 0.000 0.208 259 D C 0.277 176.584 176.300 0.011 0.000 0.997 259 D CA 1.098 55.106 54.000 0.013 0.000 0.880 259 D CB 1.479 42.286 40.800 0.012 0.000 0.980 259 D HN 0.384 nan 8.370 nan 0.000 0.509 260 V N 1.067 120.990 119.914 0.014 0.000 3.049 260 V HA 0.416 4.536 4.120 0.000 0.000 0.309 260 V C -0.680 175.422 176.094 0.012 0.000 1.148 260 V CA -0.799 61.507 62.300 0.011 0.000 0.990 260 V CB 3.293 35.123 31.823 0.012 0.000 1.039 260 V HN -0.117 nan 8.190 nan 0.000 0.430 261 I N 2.622 123.196 120.570 0.008 0.000 2.466 261 I HA 0.402 4.572 4.170 0.000 0.000 0.289 261 I C -0.698 175.418 176.117 -0.000 0.000 1.026 261 I CA -0.595 60.710 61.300 0.009 0.000 1.078 261 I CB 2.097 40.104 38.000 0.011 0.000 1.249 261 I HN 0.600 nan 8.210 nan 0.000 0.429 262 N N 7.456 126.153 118.700 -0.004 0.000 2.414 262 N HA 0.417 5.157 4.740 0.000 0.000 0.256 262 N C -0.906 174.586 175.510 -0.030 0.000 1.029 262 N CA -0.110 52.929 53.050 -0.017 0.000 0.948 262 N CB 0.685 39.158 38.487 -0.022 0.000 1.102 262 N HN 0.413 nan 8.380 nan 0.000 0.496 263 I N 2.733 123.283 120.570 -0.032 0.000 2.440 263 I HA 0.290 4.460 4.170 0.000 0.000 0.294 263 I C 0.300 176.383 176.117 -0.057 0.000 0.995 263 I CA -0.473 60.802 61.300 -0.041 0.000 1.306 263 I CB 1.039 39.019 38.000 -0.033 0.000 1.407 263 I HN 0.249 nan 8.210 nan 0.000 0.501 264 K N 5.988 126.342 120.400 -0.077 0.000 2.541 264 K HA 0.374 4.694 4.320 0.000 0.000 0.250 264 K C 0.408 176.965 176.600 -0.072 0.000 0.950 264 K CA -0.625 55.611 56.287 -0.084 0.000 0.805 264 K CB 2.340 34.766 32.500 -0.124 0.000 1.166 264 K HN 0.538 nan 8.250 nan 0.000 0.430 265 L N 1.869 123.064 121.223 -0.047 0.000 2.129 265 L HA -0.194 4.146 4.340 0.000 0.000 0.212 265 L C 1.705 178.561 176.870 -0.024 0.000 1.087 265 L CA 1.200 56.026 54.840 -0.024 0.000 0.757 265 L CB -0.276 41.776 42.059 -0.011 0.000 0.896 265 L HN 0.680 nan 8.230 nan 0.000 0.434 266 M N -0.837 118.733 119.600 -0.049 0.000 2.619 266 M HA -0.066 4.414 4.480 0.000 0.000 0.251 266 M C 1.816 178.063 176.300 -0.088 0.000 1.106 266 M CA 1.252 56.520 55.300 -0.054 0.000 1.086 266 M CB -0.596 31.972 32.600 -0.053 0.000 1.465 266 M HN 0.209 nan 8.290 nan 0.000 0.506 267 K N -0.370 119.946 120.400 -0.139 0.000 2.214 267 K HA 0.023 4.343 4.320 0.000 0.000 0.201 267 K C 1.908 178.504 176.600 -0.006 0.000 1.049 267 K CA 1.125 57.263 56.287 -0.248 0.000 0.978 267 K CB 0.287 32.469 32.500 -0.531 0.000 0.842 267 K HN 0.490 nan 8.250 nan 0.000 0.474 268 C N -0.856 118.448 119.300 0.007 0.000 2.673 268 C HA 0.410 4.871 4.460 0.000 0.000 0.264 268 C C 1.327 176.369 174.990 0.086 0.000 1.304 268 C CA -0.064 58.999 59.018 0.074 0.000 1.727 268 C CB -0.596 27.166 27.740 0.038 0.000 1.932 268 C HN 0.580 nan 8.230 nan 0.000 0.563 269 G N 0.063 108.904 108.800 0.069 0.000 2.165 269 G HA2 0.420 4.380 3.960 0.000 0.000 0.226 269 G HA3 0.420 4.380 3.960 0.000 0.000 0.226 269 G C 0.591 175.596 174.900 0.176 0.000 1.035 269 G CA 0.240 45.404 45.100 0.108 0.000 0.744 269 G HN 2.539 nan 8.290 nan 0.000 0.501 270 G N -1.759 107.112 108.800 0.118 0.000 2.423 270 G HA2 0.176 4.136 3.960 0.000 0.000 0.684 270 G HA3 0.176 4.136 3.960 0.000 0.000 0.684 270 G C 0.712 175.663 174.900 0.085 0.000 1.309 270 G CA -0.146 45.042 45.100 0.148 0.000 0.950 270 G HN 0.880 nan 8.290 nan 0.000 0.587 271 I N -0.506 120.088 120.570 0.040 0.000 2.286 271 I HA -0.169 4.001 4.170 0.000 0.000 0.248 271 I C 2.376 178.453 176.117 -0.066 0.000 1.115 271 I CA 2.008 63.215 61.300 -0.154 0.000 1.392 271 I CB -0.322 37.303 38.000 -0.626 0.000 1.065 271 I HN 0.727 nan 8.210 nan 0.000 0.418 272 H N 0.936 120.044 119.070 0.063 0.000 2.319 272 H HA -0.263 4.294 4.556 0.000 0.000 0.297 272 H C 2.104 177.368 175.328 -0.107 0.000 1.097 272 H CA 2.293 58.365 56.048 0.040 0.000 1.285 272 H CB 0.089 29.806 29.762 -0.075 0.000 1.368 272 H HN 0.253 nan 8.280 nan 0.000 0.495 273 E N -0.167 119.967 120.200 -0.110 0.000 2.112 273 E HA 0.024 4.374 4.350 0.000 0.000 0.190 273 E C 2.240 178.785 176.600 -0.092 0.000 0.979 273 E CA 0.959 57.284 56.400 -0.126 0.000 0.814 273 E CB -0.407 29.271 29.700 -0.038 0.000 0.762 273 E HN 0.533 nan 8.360 nan 0.000 0.460 274 A N 0.541 123.322 122.820 -0.064 0.000 1.933 274 A HA -0.144 4.176 4.320 0.000 0.000 0.218 274 A C 2.198 179.736 177.584 -0.077 0.000 1.175 274 A CA 1.269 53.270 52.037 -0.059 0.000 0.628 274 A CB -0.698 18.268 19.000 -0.057 0.000 0.814 274 A HN 0.344 nan 8.150 nan 0.000 0.444 275 L N -0.798 120.361 121.223 -0.106 0.000 2.046 275 L HA -0.209 4.131 4.340 0.000 0.000 0.208 275 L C 2.600 179.410 176.870 -0.099 0.000 1.077 275 L CA 1.689 56.468 54.840 -0.100 0.000 0.747 275 L CB -0.391 41.603 42.059 -0.109 0.000 0.896 275 L HN 0.368 nan 8.230 nan 0.000 0.432 276 K N 0.213 120.534 120.400 -0.132 0.000 2.026 276 K HA -0.165 4.155 4.320 0.000 0.000 0.208 276 K C 2.055 178.617 176.600 -0.063 0.000 1.048 276 K CA 1.417 57.639 56.287 -0.108 0.000 0.929 276 K CB -0.260 32.163 32.500 -0.128 0.000 0.713 276 K HN 0.225 nan 8.250 nan 0.000 0.439 277 I N 1.490 122.029 120.570 -0.052 0.000 2.163 277 I HA -0.331 3.839 4.170 0.000 0.000 0.243 277 I C 2.327 178.426 176.117 -0.029 0.000 1.085 277 I CA 1.359 62.643 61.300 -0.028 0.000 1.347 277 I CB -0.438 37.552 38.000 -0.017 0.000 1.044 277 I HN 0.243 nan 8.210 nan 0.000 0.408 278 N N 0.710 119.387 118.700 -0.039 0.000 2.120 278 N HA -0.213 4.527 4.740 0.000 0.000 0.188 278 N C 1.888 177.374 175.510 -0.039 0.000 1.024 278 N CA 1.486 54.513 53.050 -0.038 0.000 0.852 278 N CB -0.020 38.441 38.487 -0.044 0.000 1.003 278 N HN 0.344 nan 8.380 nan 0.000 0.424 279 Q N -0.424 119.351 119.800 -0.043 0.000 2.172 279 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 279 Q C 2.050 178.032 176.000 -0.030 0.000 0.964 279 Q CA 0.850 56.630 55.803 -0.039 0.000 0.855 279 Q CB 0.092 28.806 28.738 -0.040 0.000 0.918 279 Q HN 0.524 nan 8.270 nan 0.000 0.444 280 I N 0.071 120.625 120.570 -0.027 0.000 2.202 280 I HA -0.307 3.863 4.170 0.000 0.000 0.242 280 I C 2.363 178.471 176.117 -0.015 0.000 1.091 280 I CA 0.742 62.031 61.300 -0.018 0.000 1.368 280 I CB -0.268 37.724 38.000 -0.014 0.000 1.058 280 I HN 0.268 nan 8.210 nan 0.000 0.410 281 C N 0.361 119.651 119.300 -0.016 0.000 2.432 281 C HA -0.181 4.279 4.460 0.000 0.000 0.277 281 C C 2.786 177.765 174.990 -0.018 0.000 1.249 281 C CA 1.072 60.082 59.018 -0.013 0.000 1.725 281 C CB -0.990 26.742 27.740 -0.013 0.000 2.028 281 C HN 0.528 nan 8.230 nan 0.000 0.477 282 E N 0.523 120.707 120.200 -0.027 0.000 2.085 282 E HA -0.220 4.130 4.350 0.000 0.000 0.194 282 E C 1.886 178.470 176.600 -0.025 0.000 0.994 282 E CA 1.780 58.160 56.400 -0.033 0.000 0.801 282 E CB -0.096 29.577 29.700 -0.045 0.000 0.743 282 E HN 0.592 nan 8.360 nan 0.000 0.453 283 T N 0.048 114.589 114.554 -0.021 0.000 2.833 283 T HA -0.081 4.269 4.350 0.000 0.000 0.269 283 T C 1.541 176.235 174.700 -0.011 0.000 1.054 283 T CA 1.170 63.260 62.100 -0.016 0.000 1.135 283 T CB -0.087 68.773 68.868 -0.014 0.000 0.869 283 T HN 0.291 nan 8.240 nan 0.000 0.466 284 A N 0.128 122.942 122.820 -0.010 0.000 2.275 284 A HA 0.566 4.886 4.320 0.000 0.000 0.212 284 A C 1.773 179.354 177.584 -0.006 0.000 1.201 284 A CA 0.581 52.614 52.037 -0.006 0.000 0.843 284 A CB -0.495 18.504 19.000 -0.002 0.000 0.873 284 A HN 0.663 nan 8.150 nan 0.000 0.492 285 G N -0.971 107.823 108.800 -0.010 0.000 2.147 285 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 285 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 285 G C -0.231 174.665 174.900 -0.008 0.000 1.005 285 G CA 0.351 45.445 45.100 -0.010 0.000 0.713 285 G HN 0.346 nan 8.290 nan 0.000 0.515 286 I N 1.175 121.740 120.570 -0.009 0.000 2.339 286 I HA 0.416 4.586 4.170 0.000 0.000 0.290 286 I C 0.516 176.626 176.117 -0.011 0.000 0.994 286 I CA -0.997 60.300 61.300 -0.005 0.000 1.191 286 I CB 1.480 39.479 38.000 -0.001 0.000 1.343 286 I HN 0.218 nan 8.210 nan 0.000 0.458 287 E N 3.907 124.101 120.200 -0.009 0.000 2.345 287 E HA 0.474 4.824 4.350 0.000 0.000 0.259 287 E C -0.981 175.613 176.600 -0.010 0.000 1.117 287 E CA -0.443 55.950 56.400 -0.013 0.000 0.913 287 E CB 1.082 30.777 29.700 -0.008 0.000 1.057 287 E HN 0.512 nan 8.360 nan 0.000 0.432 288 C N 1.477 120.769 119.300 -0.013 0.000 2.634 288 C HA 0.554 5.014 4.460 0.000 0.000 0.313 288 C C -0.280 174.705 174.990 -0.008 0.000 1.198 288 C CA -0.675 58.336 59.018 -0.011 0.000 1.605 288 C CB 0.971 28.700 27.740 -0.018 0.000 2.196 288 C HN 0.728 nan 8.230 nan 0.000 0.486 289 M N 2.877 122.472 119.600 -0.007 0.000 2.598 289 M HA 0.728 5.208 4.480 0.000 0.000 0.317 289 M C -1.429 174.863 176.300 -0.014 0.000 1.179 289 M CA -0.535 54.762 55.300 -0.006 0.000 0.936 289 M CB 1.427 34.026 32.600 -0.002 0.000 1.713 289 M HN 0.806 nan 8.290 nan 0.000 0.460 290 I N 3.015 123.577 120.570 -0.014 0.000 2.433 290 I HA 0.721 4.891 4.170 0.000 0.000 0.292 290 I C -0.243 175.857 176.117 -0.029 0.000 1.001 290 I CA -0.169 61.118 61.300 -0.023 0.000 1.119 290 I CB 1.513 39.501 38.000 -0.020 0.000 1.289 290 I HN 0.833 nan 8.210 nan 0.000 0.438 291 G N 5.288 114.063 108.800 -0.041 0.000 3.209 291 G HA2 0.716 4.676 3.960 0.000 0.000 0.236 291 G HA3 0.716 4.676 3.960 0.000 0.000 0.236 291 G C -1.209 173.655 174.900 -0.059 0.000 1.329 291 G CA -0.360 44.710 45.100 -0.049 0.000 1.015 291 G HN 0.883 nan 8.290 nan 0.000 0.571 292 C N -2.372 116.888 119.300 -0.067 0.000 3.318 292 C HA 0.842 5.302 4.460 0.000 0.000 0.322 292 C C -0.487 174.466 174.990 -0.062 0.000 1.398 292 C CA -1.218 57.759 59.018 -0.068 0.000 1.339 292 C CB 0.995 28.686 27.740 -0.082 0.000 1.668 292 C HN 0.614 nan 8.230 nan 0.000 0.462 293 M N 1.671 121.239 119.600 -0.053 0.000 2.478 293 M HA 0.450 4.930 4.480 0.000 0.000 0.327 293 M C 1.231 177.514 176.300 -0.029 0.000 1.187 293 M CA -0.287 54.992 55.300 -0.035 0.000 1.022 293 M CB 1.350 33.933 32.600 -0.028 0.000 1.629 293 M HN 1.064 nan 8.290 nan 0.000 0.461 294 A N 1.382 124.197 122.820 -0.008 0.000 2.067 294 A HA -0.094 4.226 4.320 0.000 0.000 0.219 294 A C 1.422 179.006 177.584 0.000 0.000 1.158 294 A CA 1.271 53.306 52.037 -0.004 0.000 0.661 294 A CB -0.416 18.597 19.000 0.022 0.000 0.801 294 A HN 0.815 nan 8.150 nan 0.000 0.452 295 E N 1.088 121.290 120.200 0.004 0.000 2.479 295 E HA -0.009 4.341 4.350 0.000 0.000 0.193 295 E C 0.344 176.938 176.600 -0.010 0.000 1.049 295 E CA 0.264 56.664 56.400 0.000 0.000 0.870 295 E CB -0.496 29.205 29.700 0.001 0.000 0.944 295 E HN 0.901 nan 8.360 nan 0.000 0.492 296 E N 1.286 121.475 120.200 -0.019 0.000 2.250 296 E HA 0.387 4.737 4.350 0.000 0.000 0.265 296 E C 0.100 176.685 176.600 -0.026 0.000 1.033 296 E CA -0.642 55.746 56.400 -0.020 0.000 0.888 296 E CB 1.340 31.026 29.700 -0.023 0.000 1.151 296 E HN -0.008 nan 8.360 nan 0.000 0.412 297 T N -1.655 112.886 114.554 -0.021 0.000 2.555 297 T HA 0.207 4.557 4.350 0.000 0.000 0.234 297 T C 1.317 176.005 174.700 -0.021 0.000 0.837 297 T CA 0.160 62.247 62.100 -0.023 0.000 1.163 297 T CB 0.072 68.931 68.868 -0.016 0.000 1.556 297 T HN 0.398 nan 8.240 nan 0.000 0.520 298 T N 1.513 116.057 114.554 -0.017 0.000 2.624 298 T HA -0.113 4.237 4.350 0.000 0.000 0.268 298 T C 1.958 176.656 174.700 -0.004 0.000 1.041 298 T CA 2.136 64.229 62.100 -0.011 0.000 1.159 298 T CB -0.824 68.030 68.868 -0.023 0.000 0.863 298 T HN 0.471 nan 8.240 nan 0.000 0.434 299 I N 1.029 121.595 120.570 -0.007 0.000 2.142 299 I HA -0.127 4.043 4.170 0.000 0.000 0.240 299 I C 2.994 179.127 176.117 0.027 0.000 1.078 299 I CA 1.527 62.837 61.300 0.015 0.000 1.343 299 I CB -0.949 37.071 38.000 0.032 0.000 1.046 299 I HN 0.343 nan 8.210 nan 0.000 0.405 300 G N 1.346 110.154 108.800 0.015 0.000 2.418 300 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 300 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 300 G C 1.612 176.516 174.900 0.006 0.000 1.158 300 G CA 0.432 45.538 45.100 0.010 0.000 0.771 300 G HN 0.178 nan 8.290 nan 0.000 0.545 301 I N 1.510 122.077 120.570 -0.006 0.000 2.226 301 I HA -0.117 4.053 4.170 0.000 0.000 0.245 301 I C 2.914 179.048 176.117 0.028 0.000 1.100 301 I CA 1.500 62.792 61.300 -0.014 0.000 1.374 301 I CB -1.521 36.452 38.000 -0.045 0.000 1.057 301 I HN 0.119 nan 8.210 nan 0.000 0.413 302 T N 1.453 116.042 114.554 0.059 0.000 2.708 302 T HA -0.134 4.216 4.350 0.000 0.000 0.266 302 T C 2.082 176.908 174.700 0.209 0.000 1.037 302 T CA 1.631 63.814 62.100 0.138 0.000 1.146 302 T CB -0.357 68.591 68.868 0.133 0.000 0.865 302 T HN 0.447 nan 8.240 nan 0.000 0.435 303 A N 1.508 124.398 122.820 0.116 0.000 1.908 303 A HA 0.096 4.416 4.320 0.000 0.000 0.218 303 A C 2.642 180.276 177.584 0.084 0.000 1.181 303 A CA 1.946 54.034 52.037 0.085 0.000 0.627 303 A CB -1.123 17.899 19.000 0.036 0.000 0.818 303 A HN 0.522 nan 8.150 nan 0.000 0.445 304 A N -0.398 122.453 122.820 0.051 0.000 1.969 304 A HA 0.223 4.543 4.320 0.000 0.000 0.218 304 A C 2.451 180.058 177.584 0.038 0.000 1.169 304 A CA 1.871 53.922 52.037 0.024 0.000 0.635 304 A CB -0.850 18.149 19.000 -0.003 0.000 0.810 304 A HN 1.018 nan 8.150 nan 0.000 0.445 305 A N -1.208 121.646 122.820 0.055 0.000 1.898 305 A HA -0.160 4.160 4.320 0.000 0.000 0.216 305 A C 2.058 179.645 177.584 0.006 0.000 1.181 305 A CA 1.431 53.477 52.037 0.015 0.000 0.620 305 A CB -0.881 18.114 19.000 -0.007 0.000 0.819 305 A HN 0.674 nan 8.150 nan 0.000 0.442 306 H N -1.249 117.852 119.070 0.052 0.000 2.357 306 H HA -0.101 4.455 4.556 0.000 0.000 0.301 306 H C 2.130 177.507 175.328 0.083 0.000 1.082 306 H CA 1.790 57.904 56.048 0.110 0.000 1.342 306 H CB -0.166 29.671 29.762 0.126 0.000 1.389 306 H HN 0.439 nan 8.280 nan 0.000 0.511 307 L N 1.094 122.402 121.223 0.141 0.000 2.017 307 L HA -0.074 4.266 4.340 0.000 0.000 0.208 307 L C 2.573 179.468 176.870 0.043 0.000 1.073 307 L CA 1.885 56.757 54.840 0.054 0.000 0.745 307 L CB -0.830 41.221 42.059 -0.013 0.000 0.894 307 L HN 0.134 nan 8.230 nan 0.000 0.432 308 A N -0.466 122.372 122.820 0.029 0.000 1.933 308 A HA -0.069 4.251 4.320 0.000 0.000 0.218 308 A C 2.444 180.045 177.584 0.029 0.000 1.175 308 A CA 1.774 53.821 52.037 0.017 0.000 0.628 308 A CB -1.159 17.844 19.000 0.005 0.000 0.814 308 A HN 0.597 nan 8.150 nan 0.000 0.444 309 A N -0.175 122.653 122.820 0.013 0.000 1.898 309 A HA 0.192 4.512 4.320 0.000 0.000 0.216 309 A C 2.482 180.113 177.584 0.078 0.000 1.181 309 A CA 1.973 54.001 52.037 -0.014 0.000 0.620 309 A CB -0.944 17.961 19.000 -0.159 0.000 0.819 309 A HN 1.032 nan 8.150 nan 0.000 0.442 310 A N -1.449 121.449 122.820 0.130 0.000 1.969 310 A HA -0.009 4.311 4.320 0.000 0.000 0.218 310 A C 1.211 178.885 177.584 0.150 0.000 1.169 310 A CA 0.765 52.916 52.037 0.190 0.000 0.635 310 A CB -0.132 18.985 19.000 0.196 0.000 0.810 310 A HN 0.483 nan 8.150 nan 0.000 0.445 311 Q N -0.346 119.499 119.800 0.075 0.000 2.303 311 Q HA 0.200 4.540 4.340 0.000 0.000 0.257 311 Q C 0.460 176.405 176.000 -0.091 0.000 0.941 311 Q CA -0.206 55.590 55.803 -0.013 0.000 0.931 311 Q CB 1.759 30.482 28.738 -0.025 0.000 1.215 311 Q HN 0.583 nan 8.270 nan 0.000 0.437 312 K N 3.049 123.245 120.400 -0.341 0.000 2.057 312 K HA -0.208 4.112 4.320 0.000 0.000 0.207 312 K C 1.134 177.576 176.600 -0.262 0.000 1.049 312 K CA 1.686 57.598 56.287 -0.625 0.000 0.931 312 K CB 0.249 32.054 32.500 -1.158 0.000 0.714 312 K HN 0.383 nan 8.250 nan 0.000 0.440 313 N N 0.483 119.073 118.700 -0.184 0.000 2.512 313 N HA -0.019 4.721 4.740 0.000 0.000 0.183 313 N C -0.126 175.349 175.510 -0.058 0.000 1.073 313 N CA 0.349 53.337 53.050 -0.103 0.000 0.911 313 N CB 0.085 38.522 38.487 -0.084 0.000 0.964 313 N HN 0.168 nan 8.380 nan 0.000 0.447 314 I N 1.137 121.678 120.570 -0.048 0.000 2.256 314 I HA 0.042 4.212 4.170 0.000 0.000 0.294 314 I C 1.043 177.157 176.117 -0.004 0.000 1.127 314 I CA -0.156 61.132 61.300 -0.021 0.000 1.247 314 I CB 0.590 38.581 38.000 -0.014 0.000 1.460 314 I HN 0.171 nan 8.210 nan 0.000 0.511 315 T N 2.237 116.790 114.554 -0.002 0.000 3.065 315 T HA 0.223 4.573 4.350 0.000 0.000 0.252 315 T C 0.918 175.631 174.700 0.021 0.000 1.099 315 T CA 0.114 62.223 62.100 0.015 0.000 1.063 315 T CB 0.213 69.088 68.868 0.012 0.000 0.948 315 T HN 0.395 nan 8.240 nan 0.000 0.506 316 R N 0.090 120.600 120.500 0.016 0.000 2.837 316 R HA 0.812 5.152 4.340 0.000 0.000 0.271 316 R C -1.557 174.753 176.300 0.017 0.000 0.993 316 R CA -0.872 55.240 56.100 0.021 0.000 0.931 316 R CB 2.306 32.618 30.300 0.020 0.000 1.206 316 R HN 0.241 nan 8.270 nan 0.000 0.474 317 A N 0.900 123.735 122.820 0.025 0.000 2.459 317 A HA 0.390 4.710 4.320 0.000 0.000 0.296 317 A C -1.633 175.966 177.584 0.024 0.000 1.039 317 A CA -0.570 51.478 52.037 0.019 0.000 0.698 317 A CB 1.679 20.692 19.000 0.022 0.000 1.261 317 A HN 0.692 nan 8.150 nan 0.000 0.405 318 D N 2.489 122.889 120.400 -0.001 0.000 2.502 318 D HA 0.425 5.065 4.640 0.000 0.000 0.301 318 D C -1.191 175.074 176.300 -0.057 0.000 1.202 318 D CA 0.076 54.067 54.000 -0.015 0.000 0.878 318 D CB -0.006 40.781 40.800 -0.022 0.000 1.062 318 D HN 0.343 nan 8.370 nan 0.000 0.499 319 L N 2.726 123.906 121.223 -0.072 0.000 2.435 319 L HA 0.389 4.729 4.340 0.000 0.000 0.253 319 L C -0.041 176.615 176.870 -0.357 0.000 1.087 319 L CA -0.422 54.328 54.840 -0.149 0.000 0.950 319 L CB 1.009 43.014 42.059 -0.090 0.000 1.304 319 L HN 0.174 nan 8.230 nan 0.000 0.453 320 D N 0.290 120.415 120.400 -0.458 0.000 2.535 320 D HA 0.097 4.737 4.640 0.000 0.000 0.229 320 D C 1.352 177.232 176.300 -0.700 0.000 1.238 320 D CA 0.027 53.452 54.000 -0.958 0.000 0.824 320 D CB 0.715 41.254 40.800 -0.436 0.000 1.045 320 D HN 0.262 nan 8.370 nan 0.000 0.500 321 A N 1.105 123.677 122.820 -0.413 0.000 1.933 321 A HA -0.162 4.158 4.320 0.000 0.000 0.218 321 A C 2.278 179.758 177.584 -0.173 0.000 1.175 321 A CA 2.318 54.223 52.037 -0.221 0.000 0.628 321 A CB -1.161 17.755 19.000 -0.140 0.000 0.814 321 A HN 0.407 nan 8.150 nan 0.000 0.444 322 T N -3.241 111.180 114.554 -0.221 0.000 2.962 322 T HA -0.070 4.280 4.350 0.000 0.000 0.270 322 T C 1.398 176.198 174.700 0.166 0.000 1.088 322 T CA 1.112 63.197 62.100 -0.025 0.000 1.127 322 T CB -0.577 68.312 68.868 0.034 0.000 0.883 322 T HN 0.235 nan 8.240 nan 0.000 0.493 323 F N 2.286 122.247 119.950 0.018 0.000 2.365 323 F HA 0.305 4.832 4.527 0.000 0.000 0.300 323 F C 2.395 178.197 175.800 0.003 0.000 1.090 323 F CA -0.125 57.886 58.000 0.019 0.000 1.408 323 F CB -1.201 37.809 39.000 0.016 0.000 1.060 323 F HN 0.423 nan 8.300 nan 0.000 0.534 324 G N -0.254 108.639 108.800 0.155 0.000 3.337 324 G HA2 0.332 4.292 3.960 0.000 0.000 0.246 324 G HA3 0.332 4.292 3.960 0.000 0.000 0.246 324 G C 0.372 175.305 174.900 0.055 0.000 1.131 324 G CA -0.157 44.993 45.100 0.083 0.000 0.773 324 G HN 0.093 nan 8.290 nan 0.000 0.544 325 L N -0.105 121.156 121.223 0.063 0.000 2.343 325 L HA 0.419 4.759 4.340 0.000 0.000 0.275 325 L C 1.005 177.900 176.870 0.041 0.000 1.056 325 L CA -0.607 54.257 54.840 0.041 0.000 0.804 325 L CB 1.847 43.926 42.059 0.033 0.000 1.203 325 L HN 0.073 nan 8.230 nan 0.000 0.440 326 E N 0.065 120.281 120.200 0.027 0.000 2.190 326 E HA -0.002 4.348 4.350 0.000 0.000 0.191 326 E C 0.326 176.938 176.600 0.020 0.000 0.978 326 E CA 0.624 57.038 56.400 0.023 0.000 0.839 326 E CB 0.633 30.342 29.700 0.016 0.000 0.787 326 E HN 0.637 nan 8.360 nan 0.000 0.473 327 T N -1.014 113.549 114.554 0.016 0.000 2.812 327 T HA 0.640 4.990 4.350 0.000 0.000 0.294 327 T C -1.872 172.832 174.700 0.005 0.000 1.159 327 T CA -0.587 61.519 62.100 0.010 0.000 1.008 327 T CB 1.745 70.615 68.868 0.005 0.000 1.289 327 T HN 0.014 nan 8.240 nan 0.000 0.514 328 A N 2.296 125.113 122.820 -0.004 0.000 2.342 328 A HA 0.750 5.070 4.320 0.000 0.000 0.323 328 A C -1.816 175.745 177.584 -0.039 0.000 1.125 328 A CA -1.528 50.499 52.037 -0.017 0.000 0.785 328 A CB 1.240 20.230 19.000 -0.016 0.000 1.221 328 A HN 0.700 nan 8.150 nan 0.000 0.463 329 P HA 0.053 nan 4.420 nan 0.000 0.241 329 P C 0.194 177.411 177.300 -0.139 0.000 1.191 329 P CA 1.164 64.218 63.100 -0.078 0.000 0.771 329 P CB -0.220 31.445 31.700 -0.058 0.000 0.929 330 V N -5.150 114.678 119.914 -0.144 0.000 3.202 330 V HA 0.629 4.749 4.120 0.000 0.000 0.306 330 V C -0.711 175.296 176.094 -0.146 0.000 1.283 330 V CA -0.846 61.324 62.300 -0.217 0.000 1.065 330 V CB 1.371 32.988 31.823 -0.344 0.000 1.079 330 V HN -0.262 nan 8.190 nan 0.000 0.448 331 T N 1.389 115.853 114.554 -0.150 0.000 2.829 331 T HA 0.779 5.129 4.350 0.000 0.000 0.282 331 T C 0.337 174.991 174.700 -0.076 0.000 0.990 331 T CA 0.816 62.871 62.100 -0.075 0.000 1.028 331 T CB 0.660 69.512 68.868 -0.027 0.000 0.951 331 T HN 2.182 nan 8.240 nan 0.000 0.460 332 G N 1.549 110.330 108.800 -0.031 0.000 2.660 332 G HA2 0.357 4.317 3.960 0.000 0.000 0.215 332 G HA3 0.357 4.317 3.960 0.000 0.000 0.215 332 G C 0.268 175.168 174.900 0.001 0.000 1.345 332 G CA -0.318 44.777 45.100 -0.007 0.000 0.877 332 G HN 1.878 nan 8.290 nan 0.000 0.549 333 G N -2.551 106.271 108.800 0.038 0.000 2.642 333 G HA2 0.192 4.153 3.960 0.000 0.000 0.231 333 G HA3 0.192 4.153 3.960 0.000 0.000 0.231 333 G C 0.310 175.247 174.900 0.062 0.000 1.338 333 G CA 0.429 45.569 45.100 0.066 0.000 0.883 333 G HN 2.086 nan 8.290 nan 0.000 0.570 334 V N 1.681 121.635 119.914 0.066 0.000 2.529 334 V HA 0.420 4.540 4.120 0.000 0.000 0.292 334 V C 1.532 177.671 176.094 0.075 0.000 1.028 334 V CA 0.614 62.956 62.300 0.070 0.000 1.074 334 V CB 0.634 32.496 31.823 0.066 0.000 0.958 334 V HN 1.582 nan 8.190 nan 0.000 0.481 335 S N 5.231 120.984 115.700 0.089 0.000 2.617 335 S HA 0.308 4.778 4.470 0.000 0.000 0.259 335 S C 0.631 175.317 174.600 0.143 0.000 1.301 335 S CA -0.519 57.733 58.200 0.087 0.000 0.984 335 S CB 0.648 63.887 63.200 0.064 0.000 0.954 335 S HN 0.369 nan 8.310 nan 0.000 0.572 336 L N 0.362 121.656 121.223 0.119 0.000 2.554 336 L HA 0.322 4.662 4.340 0.000 0.000 0.226 336 L C 1.313 178.289 176.870 0.176 0.000 1.137 336 L CA 0.695 55.631 54.840 0.160 0.000 0.863 336 L CB -1.178 40.937 42.059 0.094 0.000 0.985 336 L HN 0.844 nan 8.230 nan 0.000 0.451 337 E N 1.157 121.412 120.200 0.092 0.000 2.414 337 E HA 0.214 4.564 4.350 0.000 0.000 0.263 337 E C 0.034 176.484 176.600 -0.250 0.000 1.000 337 E CA -0.123 56.259 56.400 -0.029 0.000 0.914 337 E CB 0.777 30.453 29.700 -0.040 0.000 0.948 337 E HN 0.231 nan 8.360 nan 0.000 0.444 338 A N 6.045 128.600 122.820 -0.441 0.000 2.666 338 A HA 0.219 4.539 4.320 0.000 0.000 0.312 338 A C -0.595 176.698 177.584 -0.484 0.000 1.471 338 A CA -0.318 51.117 52.037 -1.003 0.000 1.134 338 A CB -0.296 18.399 19.000 -0.508 0.000 1.129 338 A HN 0.574 nan 8.150 nan 0.000 0.539 339 K N 2.359 122.431 120.400 -0.546 0.000 2.477 339 K HA 0.608 4.928 4.320 0.000 0.000 0.255 339 K C -2.817 173.464 176.600 -0.532 0.000 0.952 339 K CA -1.842 54.151 56.287 -0.491 0.000 0.826 339 K CB 2.413 34.747 32.500 -0.277 0.000 1.331 339 K HN 0.109 nan 8.250 nan 0.000 0.437 340 P HA -0.088 nan 4.420 nan 0.000 0.222 340 P C 0.191 177.404 177.300 -0.145 0.000 1.153 340 P CA 0.449 63.225 63.100 -0.539 0.000 0.798 340 P CB 0.255 31.539 31.700 -0.693 0.000 0.796 341 L N 1.225 122.349 121.223 -0.164 0.000 2.265 341 L HA 0.292 4.632 4.340 0.000 0.000 0.288 341 L C -0.455 176.394 176.870 -0.034 0.000 1.058 341 L CA -0.436 54.354 54.840 -0.083 0.000 0.809 341 L CB 0.131 42.130 42.059 -0.100 0.000 1.179 341 L HN -0.182 nan 8.230 nan 0.000 0.429 342 L N 5.744 126.958 121.223 -0.015 0.000 2.301 342 L HA 0.468 4.808 4.340 0.000 0.000 0.278 342 L C -0.195 176.641 176.870 -0.056 0.000 1.022 342 L CA -0.426 54.411 54.840 -0.004 0.000 0.854 342 L CB 0.951 43.024 42.059 0.024 0.000 1.226 342 L HN 0.599 nan 8.230 nan 0.000 0.429 343 E N 3.042 123.210 120.200 -0.054 0.000 2.227 343 E HA 0.245 4.595 4.350 0.000 0.000 0.282 343 E C 0.491 177.047 176.600 -0.073 0.000 1.015 343 E CA -0.394 55.958 56.400 -0.080 0.000 0.823 343 E CB 2.195 31.861 29.700 -0.057 0.000 1.081 343 E HN 0.586 nan 8.360 nan 0.000 0.396 344 L N 2.362 123.509 121.223 -0.128 0.000 2.375 344 L HA 0.156 4.496 4.340 0.000 0.000 0.215 344 L C 1.163 178.088 176.870 0.091 0.000 1.108 344 L CA 0.503 55.294 54.840 -0.083 0.000 0.830 344 L CB -0.530 41.350 42.059 -0.297 0.000 0.959 344 L HN 0.849 nan 8.230 nan 0.000 0.457 345 G N 0.601 109.453 108.800 0.087 0.000 2.750 345 G HA2 -0.238 3.722 3.960 0.000 0.000 0.228 345 G HA3 -0.238 3.722 3.960 0.000 0.000 0.228 345 G C 0.191 175.222 174.900 0.220 0.000 1.367 345 G CA -0.281 44.896 45.100 0.128 0.000 0.871 345 G HN 0.198 nan 8.290 nan 0.000 0.560 346 E N 0.137 120.429 120.200 0.152 0.000 2.501 346 E HA 0.409 4.759 4.350 0.000 0.000 0.201 346 E C 1.507 178.163 176.600 0.093 0.000 1.016 346 E CA 0.569 57.048 56.400 0.131 0.000 0.920 346 E CB 0.571 30.326 29.700 0.092 0.000 1.023 346 E HN 1.003 nan 8.360 nan 0.000 0.474 347 A N 1.426 124.309 122.820 0.106 0.000 2.483 347 A HA 0.405 4.725 4.320 0.000 0.000 0.238 347 A C 0.618 178.241 177.584 0.066 0.000 1.070 347 A CA 0.277 52.362 52.037 0.081 0.000 0.770 347 A CB 0.279 19.330 19.000 0.086 0.000 1.008 347 A HN 0.176 nan 8.150 nan 0.000 0.497 348 A N 1.761 124.606 122.820 0.042 0.000 2.483 348 A HA 0.537 4.857 4.320 0.000 0.000 0.238 348 A C 1.598 179.185 177.584 0.005 0.000 1.070 348 A CA 0.785 52.833 52.037 0.019 0.000 0.770 348 A CB -0.804 18.211 19.000 0.024 0.000 1.008 348 A HN 2.894 nan 8.150 nan 0.000 0.497 349 G N 0.056 108.836 108.800 -0.033 0.000 2.611 349 G HA2 -0.295 3.665 3.960 0.000 0.000 0.301 349 G HA3 -0.295 3.665 3.960 0.000 0.000 0.301 349 G C 0.810 175.596 174.900 -0.190 0.000 1.233 349 G CA 0.703 45.757 45.100 -0.078 0.000 0.993 349 G HN 1.194 nan 8.290 nan 0.000 0.553 350 L N 2.203 123.340 121.223 -0.144 0.000 2.478 350 L HA 0.340 4.680 4.340 0.000 0.000 0.223 350 L C 2.349 179.230 176.870 0.018 0.000 1.140 350 L CA 0.975 55.708 54.840 -0.178 0.000 0.842 350 L CB -0.506 41.528 42.059 -0.041 0.000 0.953 350 L HN 1.929 nan 8.230 nan 0.000 0.452 351 G N 1.181 110.008 108.800 0.046 0.000 2.198 351 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 351 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 351 G C 0.063 174.993 174.900 0.050 0.000 1.025 351 G CA 0.063 45.212 45.100 0.082 0.000 0.769 351 G HN 0.318 nan 8.290 nan 0.000 0.507 352 I N 0.911 121.495 120.570 0.023 0.000 2.493 352 I HA 0.626 4.796 4.170 0.000 0.000 0.298 352 I C 0.571 176.605 176.117 -0.138 0.000 0.998 352 I CA -0.410 60.830 61.300 -0.099 0.000 1.137 352 I CB 2.106 39.985 38.000 -0.202 0.000 1.310 352 I HN 0.340 nan 8.210 nan 0.000 0.445 353 S N 3.677 119.248 115.700 -0.216 0.000 2.661 353 S HA 0.442 4.912 4.470 0.000 0.000 0.285 353 S C -0.334 174.161 174.600 -0.175 0.000 1.138 353 S CA -0.822 57.326 58.200 -0.087 0.000 0.855 353 S CB 1.667 64.899 63.200 0.053 0.000 1.136 353 S HN 0.666 nan 8.310 nan 0.000 0.484 354 H N 0.000 119.055 119.070 -0.025 0.000 2.539 354 H HA 0.000 4.556 4.556 0.000 0.000 0.296 354 H CA 0.000 56.048 56.048 0.001 0.000 1.023 354 H CB 0.000 29.815 29.762 0.089 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496