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 1v7z_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.019 0.000 0.988 3 K CA 0.000 56.293 56.287 0.010 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 S N 0.504 116.231 115.700 0.045 0.000 2.568 4 S HA 0.077 4.547 4.470 -0.001 0.000 0.282 4 S C 1.042 175.658 174.600 0.027 0.000 1.338 4 S CA -0.205 58.044 58.200 0.081 0.000 1.045 4 S CB 0.612 63.901 63.200 0.148 0.000 0.873 4 S HN 0.550 nan 8.310 nan 0.000 0.516 5 V N 2.779 122.662 119.914 -0.051 0.000 3.647 5 V HA 0.452 4.572 4.120 -0.001 0.000 0.279 5 V C -0.017 175.923 176.094 -0.258 0.000 1.314 5 V CA 0.023 62.212 62.300 -0.184 0.000 1.125 5 V CB -1.030 30.613 31.823 -0.299 0.000 0.907 5 V HN 0.631 nan 8.190 nan 0.000 0.434 6 F N 0.008 119.974 119.950 0.026 0.000 2.411 6 F HA 0.497 5.023 4.527 -0.001 0.000 0.355 6 F C 1.480 177.304 175.800 0.041 0.000 1.117 6 F CA -0.198 57.820 58.000 0.031 0.000 1.139 6 F CB 1.760 40.772 39.000 0.020 0.000 1.120 6 F HN -0.198 nan 8.300 nan 0.000 0.493 7 V N 3.395 123.438 119.914 0.214 0.000 2.380 7 V HA -0.290 3.829 4.120 -0.001 0.000 0.251 7 V C 2.325 178.477 176.094 0.096 0.000 1.063 7 V CA 2.406 64.795 62.300 0.149 0.000 1.055 7 V CB -1.099 30.783 31.823 0.098 0.000 0.657 7 V HN 1.075 nan 8.190 nan 0.000 0.455 8 G N -0.755 108.114 108.800 0.115 0.000 2.448 8 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 8 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 8 G C 1.336 176.270 174.900 0.057 0.000 1.127 8 G CA 0.627 45.761 45.100 0.057 0.000 0.766 8 G HN 0.609 nan 8.290 nan 0.000 0.552 9 E N -0.496 119.764 120.200 0.101 0.000 2.479 9 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 9 E C 0.324 176.970 176.600 0.077 0.000 1.049 9 E CA -0.353 56.097 56.400 0.083 0.000 0.870 9 E CB 0.275 30.042 29.700 0.113 0.000 0.944 9 E HN 0.337 nan 8.360 nan 0.000 0.492 10 L N 1.079 122.352 121.223 0.084 0.000 2.375 10 L HA 0.275 4.615 4.340 -0.001 0.000 0.268 10 L C 0.907 177.815 176.870 0.064 0.000 1.058 10 L CA -0.823 54.062 54.840 0.075 0.000 0.803 10 L CB 1.227 43.354 42.059 0.113 0.000 1.212 10 L HN -0.001 nan 8.230 nan 0.000 0.451 11 T N -3.142 111.434 114.554 0.038 0.000 2.849 11 T HA 0.039 4.388 4.350 -0.001 0.000 0.284 11 T C 1.220 175.965 174.700 0.076 0.000 1.004 11 T CA -0.644 61.473 62.100 0.028 0.000 1.021 11 T CB 0.862 69.682 68.868 -0.079 0.000 1.013 11 T HN 0.813 nan 8.240 nan 0.000 0.527 12 W N 1.070 122.380 121.300 0.017 0.000 2.392 12 W HA -0.020 4.639 4.660 -0.001 0.000 0.279 12 W C 1.055 177.617 176.519 0.072 0.000 1.225 12 W CA 0.522 57.885 57.345 0.030 0.000 1.233 12 W CB -0.744 28.711 29.460 -0.008 0.000 1.122 12 W HN 0.498 nan 8.180 nan 0.000 0.561 13 K N 1.346 121.338 120.400 -0.681 0.000 2.097 13 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 13 K C 1.837 178.294 176.600 -0.238 0.000 1.050 13 K CA 1.659 57.550 56.287 -0.661 0.000 0.938 13 K CB -0.478 31.550 32.500 -0.787 0.000 0.718 13 K HN 0.351 nan 8.250 nan 0.000 0.442 14 E N -0.141 119.974 120.200 -0.141 0.000 2.047 14 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 14 E C 1.974 178.579 176.600 0.008 0.000 0.987 14 E CA 1.070 57.436 56.400 -0.056 0.000 0.799 14 E CB -0.264 29.421 29.700 -0.024 0.000 0.752 14 E HN 0.275 nan 8.360 nan 0.000 0.449 15 Y N 1.932 122.207 120.300 -0.041 0.000 2.145 15 Y HA -0.253 4.296 4.550 -0.001 0.000 0.286 15 Y C 2.294 178.187 175.900 -0.012 0.000 1.145 15 Y CA 2.045 60.135 58.100 -0.016 0.000 1.148 15 Y CB -0.054 38.407 38.460 0.001 0.000 0.981 15 Y HN -0.008 nan 8.280 nan 0.000 0.507 16 E N 0.022 120.262 120.200 0.067 0.000 2.085 16 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 16 E C 2.236 178.781 176.600 -0.092 0.000 0.994 16 E CA 1.197 57.603 56.400 0.010 0.000 0.801 16 E CB -0.342 29.452 29.700 0.157 0.000 0.743 16 E HN 0.580 nan 8.360 nan 0.000 0.453 17 A N 1.267 124.031 122.820 -0.094 0.000 1.902 17 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 17 A C 2.157 179.669 177.584 -0.119 0.000 1.181 17 A CA 1.098 53.078 52.037 -0.095 0.000 0.623 17 A CB -0.354 18.593 19.000 -0.089 0.000 0.818 17 A HN 0.117 nan 8.150 nan 0.000 0.443 18 R N -0.411 119.993 120.500 -0.160 0.000 2.092 18 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 18 R C 2.061 178.232 176.300 -0.216 0.000 1.119 18 R CA 1.395 57.389 56.100 -0.175 0.000 0.970 18 R CB -1.161 29.032 30.300 -0.179 0.000 0.864 18 R HN 0.438 nan 8.270 nan 0.000 0.440 19 V N 1.160 120.888 119.914 -0.309 0.000 2.515 19 V HA -0.137 3.982 4.120 -0.001 0.000 0.250 19 V C 2.441 178.449 176.094 -0.143 0.000 1.058 19 V CA 1.606 63.748 62.300 -0.262 0.000 1.064 19 V CB -0.738 30.888 31.823 -0.328 0.000 0.675 19 V HN 0.276 nan 8.190 nan 0.000 0.461 20 A N 0.115 122.866 122.820 -0.114 0.000 2.067 20 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 20 A C 2.406 179.952 177.584 -0.063 0.000 1.158 20 A CA 1.582 53.580 52.037 -0.066 0.000 0.661 20 A CB -0.565 18.407 19.000 -0.047 0.000 0.801 20 A HN 0.550 nan 8.150 nan 0.000 0.452 21 A N -1.601 121.172 122.820 -0.079 0.000 1.978 21 A HA 0.236 4.556 4.320 -0.001 0.000 0.220 21 A C 2.188 179.734 177.584 -0.063 0.000 1.170 21 A CA 1.996 53.992 52.037 -0.068 0.000 0.636 21 A CB -0.818 18.136 19.000 -0.076 0.000 0.810 21 A HN 1.840 nan 8.150 nan 0.000 0.448 22 G N -0.962 107.792 108.800 -0.076 0.000 2.238 22 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 22 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 22 G C 0.192 175.042 174.900 -0.083 0.000 0.996 22 G CA 0.861 45.920 45.100 -0.068 0.000 0.632 22 G HN 1.021 nan 8.290 nan 0.000 0.503 23 D N -0.317 120.026 120.400 -0.095 0.000 2.673 23 D HA 0.354 4.993 4.640 -0.001 0.000 0.278 23 D C 0.553 176.765 176.300 -0.148 0.000 1.393 23 D CA 0.014 53.950 54.000 -0.106 0.000 0.805 23 D CB -0.754 40.009 40.800 -0.063 0.000 1.110 23 D HN 0.407 nan 8.370 nan 0.000 0.476 24 C N 1.134 120.332 119.300 -0.170 0.000 2.648 24 C HA 0.428 4.888 4.460 -0.001 0.000 0.415 24 C C 0.343 175.182 174.990 -0.252 0.000 1.366 24 C CA -0.148 58.760 59.018 -0.184 0.000 1.756 24 C CB -0.442 27.185 27.740 -0.189 0.000 2.549 24 C HN 0.228 nan 8.230 nan 0.000 0.597 25 V N 8.552 128.329 119.914 -0.229 0.000 2.394 25 V HA 0.396 4.515 4.120 -0.001 0.000 0.282 25 V C 0.234 176.229 176.094 -0.165 0.000 1.031 25 V CA -0.223 61.904 62.300 -0.289 0.000 0.881 25 V CB 1.263 32.963 31.823 -0.205 0.000 0.982 25 V HN 0.729 nan 8.190 nan 0.000 0.451 26 L N 5.772 126.906 121.223 -0.149 0.000 2.331 26 L HA 0.677 5.016 4.340 -0.001 0.000 0.275 26 L C -0.312 176.555 176.870 -0.004 0.000 1.022 26 L CA -0.464 54.359 54.840 -0.028 0.000 0.812 26 L CB 1.794 43.882 42.059 0.048 0.000 1.257 26 L HN 0.496 nan 8.230 nan 0.000 0.435 27 M N 4.204 123.818 119.600 0.023 0.000 2.326 27 M HA 0.429 4.909 4.480 -0.001 0.000 0.306 27 M C -1.402 174.936 176.300 0.063 0.000 1.054 27 M CA -0.625 54.697 55.300 0.035 0.000 0.922 27 M CB 2.789 35.389 32.600 0.000 0.000 1.632 27 M HN 0.267 nan 8.290 nan 0.000 0.436 28 L N 5.736 127.007 121.223 0.079 0.000 2.345 28 L HA 0.642 4.982 4.340 -0.001 0.000 0.274 28 L C -2.658 174.267 176.870 0.092 0.000 0.999 28 L CA -1.582 53.314 54.840 0.093 0.000 0.849 28 L CB 1.372 43.492 42.059 0.102 0.000 1.220 28 L HN 0.295 nan 8.230 nan 0.000 0.422 29 P HA 0.231 nan 4.420 nan 0.000 0.271 29 P C -1.230 176.136 177.300 0.110 0.000 1.216 29 P CA -0.101 63.059 63.100 0.100 0.000 0.771 29 P CB 1.111 32.870 31.700 0.099 0.000 0.864 30 V N 3.285 123.279 119.914 0.132 0.000 2.409 30 V HA 0.634 4.753 4.120 -0.001 0.000 0.290 30 V C 0.726 176.934 176.094 0.190 0.000 1.017 30 V CA -0.166 62.222 62.300 0.148 0.000 0.841 30 V CB 1.207 33.123 31.823 0.155 0.000 1.003 30 V HN 0.783 nan 8.190 nan 0.000 0.426 31 G N 2.935 111.826 108.800 0.151 0.000 3.175 31 G HA2 0.982 4.941 3.960 -0.001 0.000 0.153 31 G HA3 0.982 4.941 3.960 -0.001 0.000 0.153 31 G C -0.535 174.402 174.900 0.063 0.000 1.216 31 G CA -0.160 45.035 45.100 0.159 0.000 0.943 31 G HN 1.284 nan 8.290 nan 0.000 0.611 32 A N -1.846 120.957 122.820 -0.029 0.000 2.583 32 A HA 0.558 4.878 4.320 -0.001 0.000 0.292 32 A C -2.201 175.310 177.584 -0.121 0.000 1.045 32 A CA -0.470 51.465 52.037 -0.171 0.000 0.672 32 A CB 1.269 19.947 19.000 -0.536 0.000 1.283 32 A HN 1.392 nan 8.150 nan 0.000 0.419 33 L N 1.068 122.209 121.223 -0.136 0.000 2.294 33 L HA 0.810 5.149 4.340 -0.001 0.000 0.283 33 L C -0.197 176.678 176.870 0.008 0.000 1.015 33 L CA 0.317 55.114 54.840 -0.073 0.000 0.831 33 L CB 0.838 42.826 42.059 -0.119 0.000 1.217 33 L HN 0.794 nan 8.230 nan 0.000 0.420 34 E N 2.612 122.855 120.200 0.072 0.000 2.335 34 E HA 0.301 4.650 4.350 -0.001 0.000 0.280 34 E C -1.373 175.259 176.600 0.052 0.000 0.918 34 E CA -0.830 55.604 56.400 0.057 0.000 0.765 34 E CB 1.441 31.188 29.700 0.079 0.000 1.218 34 E HN 0.663 nan 8.360 nan 0.000 0.425 35 Q N 2.146 121.918 119.800 -0.047 0.000 2.333 35 Q HA 0.048 4.388 4.340 -0.001 0.000 0.299 35 Q C -0.950 174.923 176.000 -0.210 0.000 1.067 35 Q CA 0.983 56.724 55.803 -0.103 0.000 0.943 35 Q CB 0.299 28.887 28.738 -0.249 0.000 1.233 35 Q HN 0.541 nan 8.270 nan 0.000 0.401 36 H N 1.755 120.753 119.070 -0.120 0.000 2.716 36 H HA 0.486 5.042 4.556 -0.000 0.000 0.230 36 H C 0.096 175.242 175.328 -0.304 0.000 1.401 36 H CA 0.258 56.153 56.048 -0.255 0.000 1.168 36 H CB 0.691 30.304 29.762 -0.249 0.000 1.935 36 H HN 1.131 nan 8.280 nan 0.000 0.538 37 G N -0.416 108.315 108.800 -0.114 0.000 2.725 37 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.220 37 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.220 37 G C 0.375 175.315 174.900 0.068 0.000 1.357 37 G CA -0.166 44.921 45.100 -0.022 0.000 0.866 37 G HN 0.633 nan 8.290 nan 0.000 0.548 38 H N 0.296 119.348 119.070 -0.030 0.000 2.529 38 H HA -0.014 4.541 4.556 -0.001 0.000 0.277 38 H C 1.961 177.305 175.328 0.028 0.000 0.999 38 H CA 1.184 57.248 56.048 0.028 0.000 1.256 38 H CB 0.168 29.987 29.762 0.094 0.000 1.402 38 H HN 0.681 nan 8.280 nan 0.000 0.566 39 H N -1.319 117.846 119.070 0.159 0.000 2.652 39 H HA 0.285 4.841 4.556 -0.001 0.000 0.274 39 H C 0.286 175.651 175.328 0.062 0.000 1.021 39 H CA -0.171 55.932 56.048 0.092 0.000 1.187 39 H CB 0.586 30.388 29.762 0.067 0.000 1.505 39 H HN 0.169 nan 8.280 nan 0.000 0.530 40 M N 1.883 121.351 119.600 -0.220 0.000 2.520 40 M HA 0.391 4.871 4.480 -0.001 0.000 0.283 40 M C -0.705 175.545 176.300 -0.084 0.000 1.237 40 M CA -0.719 54.507 55.300 -0.124 0.000 0.885 40 M CB 2.433 34.898 32.600 -0.223 0.000 1.727 40 M HN 0.294 nan 8.290 nan 0.000 0.468 41 C N 1.521 120.791 119.300 -0.049 0.000 2.560 41 C HA 0.468 4.928 4.460 -0.001 0.000 0.334 41 C C 1.198 176.179 174.990 -0.015 0.000 1.404 41 C CA -0.555 58.443 59.018 -0.034 0.000 2.410 41 C CB 0.146 27.860 27.740 -0.043 0.000 2.268 41 C HN 1.032 nan 8.230 nan 0.000 0.673 42 M N 1.408 121.016 119.600 0.013 0.000 2.441 42 M HA 0.068 4.548 4.480 -0.001 0.000 0.244 42 M C 1.521 177.856 176.300 0.059 0.000 1.122 42 M CA 0.490 55.844 55.300 0.092 0.000 1.041 42 M CB -0.582 32.052 32.600 0.058 0.000 1.438 42 M HN 0.926 nan 8.290 nan 0.000 0.484 43 N N -0.141 118.538 118.700 -0.035 0.000 2.276 43 N HA 0.043 4.782 4.740 -0.001 0.000 0.212 43 N C 0.974 176.437 175.510 -0.078 0.000 1.127 43 N CA -0.230 52.779 53.050 -0.068 0.000 0.834 43 N CB 0.264 38.682 38.487 -0.114 0.000 1.014 43 N HN -0.004 nan 8.380 nan 0.000 0.491 44 V N 1.584 121.418 119.914 -0.133 0.000 2.278 44 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 44 V C 1.527 177.620 176.094 -0.002 0.000 1.062 44 V CA 2.006 64.202 62.300 -0.173 0.000 1.038 44 V CB -0.463 31.025 31.823 -0.558 0.000 0.646 44 V HN 0.386 nan 8.190 nan 0.000 0.447 45 D N -0.684 119.782 120.400 0.110 0.000 2.312 45 D HA -0.063 4.577 4.640 -0.001 0.000 0.211 45 D C 1.901 178.315 176.300 0.190 0.000 0.964 45 D CA 0.724 54.886 54.000 0.269 0.000 0.877 45 D CB 0.053 41.088 40.800 0.393 0.000 0.924 45 D HN 0.375 nan 8.370 nan 0.000 0.515 46 V N 0.288 120.247 119.914 0.075 0.000 2.426 46 V HA -0.066 4.053 4.120 -0.001 0.000 0.242 46 V C 2.543 178.649 176.094 0.020 0.000 1.036 46 V CA 0.579 62.900 62.300 0.034 0.000 1.044 46 V CB -0.269 31.531 31.823 -0.038 0.000 0.688 46 V HN 0.156 nan 8.190 nan 0.000 0.462 47 L N -0.387 120.823 121.223 -0.021 0.000 2.042 47 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 47 L C 2.430 179.340 176.870 0.066 0.000 1.076 47 L CA 1.656 56.480 54.840 -0.027 0.000 0.749 47 L CB -0.504 41.473 42.059 -0.138 0.000 0.893 47 L HN 0.316 nan 8.230 nan 0.000 0.432 48 L N -0.271 120.977 121.223 0.042 0.000 2.005 48 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 48 L C -0.102 176.615 176.870 -0.255 0.000 1.072 48 L CA 1.192 55.992 54.840 -0.067 0.000 0.744 48 L CB -1.996 40.051 42.059 -0.020 0.000 0.895 48 L HN 0.229 nan 8.230 nan 0.000 0.433 49 P HA -0.111 nan 4.420 nan 0.000 0.220 49 P C 1.468 178.735 177.300 -0.055 0.000 1.148 49 P CA 1.393 64.385 63.100 -0.180 0.000 0.803 49 P CB -0.120 31.615 31.700 0.057 0.000 0.782 50 T N 0.137 114.704 114.554 0.021 0.000 2.777 50 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 50 T C 2.064 176.830 174.700 0.110 0.000 1.040 50 T CA 1.657 63.818 62.100 0.102 0.000 1.141 50 T CB -0.724 68.223 68.868 0.131 0.000 0.868 50 T HN 0.083 nan 8.240 nan 0.000 0.444 51 A N 0.934 123.799 122.820 0.076 0.000 1.898 51 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 51 A C 2.563 180.131 177.584 -0.026 0.000 1.181 51 A CA 1.246 53.320 52.037 0.063 0.000 0.620 51 A CB -0.932 18.102 19.000 0.057 0.000 0.819 51 A HN 0.354 nan 8.150 nan 0.000 0.442 52 V N -0.983 118.872 119.914 -0.099 0.000 2.358 52 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 52 V C 2.641 178.679 176.094 -0.094 0.000 1.047 52 V CA 1.929 64.156 62.300 -0.121 0.000 1.035 52 V CB -1.120 30.584 31.823 -0.200 0.000 0.658 52 V HN 0.703 nan 8.190 nan 0.000 0.452 53 C N -0.242 119.013 119.300 -0.075 0.000 2.413 53 C HA -0.195 4.265 4.460 -0.001 0.000 0.276 53 C C 2.835 177.748 174.990 -0.127 0.000 1.248 53 C CA 1.641 60.612 59.018 -0.079 0.000 1.742 53 C CB -0.895 26.822 27.740 -0.039 0.000 2.017 53 C HN 0.595 nan 8.230 nan 0.000 0.481 54 K N 0.405 120.735 120.400 -0.117 0.000 2.026 54 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 54 K C 2.256 178.773 176.600 -0.137 0.000 1.048 54 K CA 1.499 57.667 56.287 -0.198 0.000 0.929 54 K CB -0.170 32.311 32.500 -0.032 0.000 0.713 54 K HN 0.439 nan 8.250 nan 0.000 0.439 55 R N -0.006 120.444 120.500 -0.084 0.000 2.075 55 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 55 R C 2.312 178.566 176.300 -0.078 0.000 1.126 55 R CA 1.134 57.192 56.100 -0.070 0.000 0.963 55 R CB -0.221 30.045 30.300 -0.057 0.000 0.858 55 R HN 0.033 nan 8.270 nan 0.000 0.435 56 V N 0.984 120.845 119.914 -0.089 0.000 2.295 56 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 56 V C 2.383 178.426 176.094 -0.086 0.000 1.049 56 V CA 2.049 64.297 62.300 -0.087 0.000 1.024 56 V CB -0.697 31.067 31.823 -0.099 0.000 0.648 56 V HN 0.430 nan 8.190 nan 0.000 0.447 57 A N -0.513 122.241 122.820 -0.111 0.000 1.933 57 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 57 A C 2.155 179.676 177.584 -0.105 0.000 1.175 57 A CA 1.922 53.886 52.037 -0.121 0.000 0.628 57 A CB -0.494 18.394 19.000 -0.187 0.000 0.814 57 A HN 0.631 nan 8.150 nan 0.000 0.444 58 E N -0.642 119.495 120.200 -0.104 0.000 2.110 58 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 58 E C 2.347 178.913 176.600 -0.056 0.000 0.988 58 E CA 1.065 57.419 56.400 -0.076 0.000 0.804 58 E CB -0.137 29.524 29.700 -0.065 0.000 0.745 58 E HN 0.497 nan 8.360 nan 0.000 0.458 59 R N 0.359 120.826 120.500 -0.054 0.000 2.090 59 R HA -0.024 4.316 4.340 -0.001 0.000 0.228 59 R C 2.413 178.691 176.300 -0.037 0.000 1.110 59 R CA 1.213 57.288 56.100 -0.041 0.000 0.973 59 R CB -0.103 30.173 30.300 -0.039 0.000 0.869 59 R HN 0.339 nan 8.270 nan 0.000 0.440 60 I N -3.872 116.673 120.570 -0.041 0.000 4.018 60 I HA 0.387 4.557 4.170 -0.001 0.000 0.337 60 I C 0.545 176.640 176.117 -0.037 0.000 1.327 60 I CA 0.312 61.593 61.300 -0.031 0.000 1.100 60 I CB 0.862 38.849 38.000 -0.022 0.000 1.025 60 I HN 0.137 nan 8.210 nan 0.000 0.396 61 G N 2.074 110.845 108.800 -0.048 0.000 2.225 61 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.264 61 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.264 61 G C 0.191 175.052 174.900 -0.064 0.000 1.060 61 G CA 0.180 45.248 45.100 -0.054 0.000 0.833 61 G HN 0.939 nan 8.290 nan 0.000 0.498 62 A N -0.952 121.824 122.820 -0.072 0.000 2.248 62 A HA 0.960 5.280 4.320 -0.001 0.000 0.316 62 A C 0.224 177.755 177.584 -0.089 0.000 1.101 62 A CA -0.613 51.377 52.037 -0.079 0.000 0.875 62 A CB 1.051 20.009 19.000 -0.070 0.000 1.207 62 A HN 0.869 nan 8.150 nan 0.000 0.504 63 L N -0.166 121.015 121.223 -0.070 0.000 2.341 63 L HA 0.606 4.946 4.340 -0.001 0.000 0.267 63 L C -1.098 175.743 176.870 -0.048 0.000 1.009 63 L CA -0.986 53.822 54.840 -0.054 0.000 0.819 63 L CB 2.126 44.203 42.059 0.031 0.000 1.323 63 L HN 0.390 nan 8.230 nan 0.000 0.425 64 V N 2.718 122.582 119.914 -0.084 0.000 2.409 64 V HA 0.410 4.529 4.120 -0.001 0.000 0.291 64 V C 0.281 176.449 176.094 0.123 0.000 1.020 64 V CA -0.608 61.667 62.300 -0.043 0.000 0.848 64 V CB 1.611 33.286 31.823 -0.246 0.000 0.990 64 V HN 0.626 nan 8.190 nan 0.000 0.430 65 M N 5.074 124.754 119.600 0.132 0.000 2.228 65 M HA 0.397 4.877 4.480 -0.001 0.000 0.326 65 M C -2.333 174.065 176.300 0.164 0.000 1.122 65 M CA -2.263 53.123 55.300 0.143 0.000 1.161 65 M CB 0.189 32.861 32.600 0.119 0.000 1.437 65 M HN 0.275 nan 8.290 nan 0.000 0.465 66 P HA 0.073 nan 4.420 nan 0.000 0.265 66 P C 0.020 177.372 177.300 0.086 0.000 1.193 66 P CA 0.101 63.256 63.100 0.091 0.000 0.765 66 P CB 0.188 31.919 31.700 0.052 0.000 0.823 67 G N 3.023 111.867 108.800 0.073 0.000 2.503 67 G HA2 0.356 4.315 3.960 -0.001 0.000 0.257 67 G HA3 0.356 4.315 3.960 -0.001 0.000 0.257 67 G C -0.461 174.473 174.900 0.057 0.000 1.214 67 G CA -0.709 44.433 45.100 0.071 0.000 0.839 67 G HN 0.428 nan 8.290 nan 0.000 0.559 68 L N 1.926 123.192 121.223 0.071 0.000 2.315 68 L HA 0.131 4.470 4.340 -0.001 0.000 0.283 68 L C 1.193 178.083 176.870 0.033 0.000 1.089 68 L CA -0.493 54.394 54.840 0.077 0.000 0.833 68 L CB 1.294 43.415 42.059 0.104 0.000 1.170 68 L HN 0.558 nan 8.230 nan 0.000 0.442 69 Q N 2.627 122.417 119.800 -0.016 0.000 2.354 69 Q HA 0.074 4.414 4.340 -0.001 0.000 0.203 69 Q C -0.569 175.169 176.000 -0.436 0.000 0.933 69 Q CA 0.905 56.564 55.803 -0.240 0.000 0.901 69 Q CB 0.281 28.802 28.738 -0.361 0.000 1.007 69 Q HN 0.522 nan 8.270 nan 0.000 0.495 70 Y N -0.617 119.687 120.300 0.007 0.000 2.391 70 Y HA 0.624 5.174 4.550 -0.001 0.000 0.341 70 Y C 0.655 176.553 175.900 -0.003 0.000 0.965 70 Y CA -0.839 57.252 58.100 -0.014 0.000 1.067 70 Y CB 2.067 40.519 38.460 -0.014 0.000 1.199 70 Y HN -0.101 nan 8.280 nan 0.000 0.450 71 G N 0.614 109.465 108.800 0.085 0.000 3.140 71 G HA2 0.310 4.270 3.960 -0.001 0.000 0.271 71 G HA3 0.310 4.270 3.960 -0.001 0.000 0.271 71 G C -1.928 173.043 174.900 0.117 0.000 1.370 71 G CA -0.774 44.383 45.100 0.094 0.000 1.014 71 G HN 0.474 nan 8.290 nan 0.000 0.541 72 Y N 0.754 121.133 120.300 0.132 0.000 2.426 72 Y HA 0.322 4.871 4.550 -0.001 0.000 0.344 72 Y C 1.148 177.166 175.900 0.198 0.000 1.256 72 Y CA 0.008 58.164 58.100 0.093 0.000 1.451 72 Y CB 0.555 39.081 38.460 0.110 0.000 1.342 72 Y HN 0.354 nan 8.280 nan 0.000 0.600 73 K N 2.686 122.484 120.400 -1.003 0.000 2.504 73 K HA -0.026 4.294 4.320 -0.001 0.000 0.278 73 K C 0.199 176.736 176.600 -0.105 0.000 1.025 73 K CA 0.381 56.324 56.287 -0.573 0.000 1.093 73 K CB 0.145 32.173 32.500 -0.787 0.000 0.873 73 K HN 0.584 nan 8.250 nan 0.000 0.483 74 S N 3.244 118.980 115.700 0.061 0.000 2.546 74 S HA -0.035 4.435 4.470 -0.001 0.000 0.290 74 S C -0.280 174.376 174.600 0.093 0.000 1.290 74 S CA -0.455 57.820 58.200 0.124 0.000 1.069 74 S CB 0.338 63.584 63.200 0.077 0.000 0.846 74 S HN 0.296 nan 8.310 nan 0.000 0.495 75 Q N 2.942 122.780 119.800 0.064 0.000 2.266 75 Q HA 0.227 4.567 4.340 -0.001 0.000 0.261 75 Q C 0.940 176.891 176.000 -0.081 0.000 0.985 75 Q CA -0.492 55.347 55.803 0.059 0.000 0.873 75 Q CB 1.349 30.150 28.738 0.104 0.000 1.306 75 Q HN 0.920 nan 8.270 nan 0.000 0.447 76 Q N 2.162 121.890 119.800 -0.121 0.000 2.077 76 Q HA -0.191 4.148 4.340 -0.001 0.000 0.206 76 Q C 0.798 176.529 176.000 -0.449 0.000 0.989 76 Q CA 1.932 57.606 55.803 -0.215 0.000 0.853 76 Q CB 0.249 28.813 28.738 -0.291 0.000 0.907 76 Q HN 0.447 nan 8.270 nan 0.000 0.418 77 K N -0.559 119.456 120.400 -0.642 0.000 2.439 77 K HA -0.026 4.294 4.320 -0.001 0.000 0.197 77 K C 1.687 178.019 176.600 -0.447 0.000 1.041 77 K CA 1.114 56.902 56.287 -0.833 0.000 0.970 77 K CB 0.324 32.403 32.500 -0.702 0.000 0.773 77 K HN 0.300 nan 8.250 nan 0.000 0.479 78 S N -2.202 113.252 115.700 -0.409 0.000 2.619 78 S HA 0.121 4.591 4.470 -0.001 0.000 0.238 78 S C 1.436 175.770 174.600 -0.443 0.000 1.068 78 S CA -0.004 57.901 58.200 -0.493 0.000 0.926 78 S CB 1.086 63.837 63.200 -0.749 0.000 0.864 78 S HN 0.211 nan 8.310 nan 0.000 0.493 79 G N -0.281 108.236 108.800 -0.472 0.000 3.815 79 G HA2 0.516 4.476 3.960 -0.001 0.000 0.265 79 G HA3 0.516 4.476 3.960 -0.001 0.000 0.265 79 G C 0.930 175.403 174.900 -0.713 0.000 1.026 79 G CA 0.014 44.590 45.100 -0.874 0.000 0.868 79 G HN 1.257 nan 8.290 nan 0.000 0.476 80 G N -0.637 107.980 108.800 -0.305 0.000 2.336 80 G HA2 0.315 4.274 3.960 -0.001 0.000 0.233 80 G HA3 0.315 4.274 3.960 -0.001 0.000 0.233 80 G C 0.991 176.051 174.900 0.266 0.000 1.053 80 G CA 0.854 45.934 45.100 -0.033 0.000 0.625 80 G HN 2.308 nan 8.290 nan 0.000 0.511 81 G N -0.967 107.939 108.800 0.178 0.000 2.465 81 G HA2 0.194 4.154 3.960 -0.001 0.000 0.681 81 G HA3 0.194 4.154 3.960 -0.001 0.000 0.681 81 G C -0.088 175.040 174.900 0.380 0.000 1.340 81 G CA 0.555 45.863 45.100 0.346 0.000 0.884 81 G HN 0.819 nan 8.290 nan 0.000 0.650 82 N N 0.112 118.994 118.700 0.303 0.000 2.449 82 N HA -0.088 4.652 4.740 -0.001 0.000 0.191 82 N C 1.684 177.316 175.510 0.203 0.000 1.161 82 N CA 0.806 53.970 53.050 0.191 0.000 0.863 82 N CB -0.076 38.466 38.487 0.092 0.000 0.980 82 N HN 0.743 nan 8.380 nan 0.000 0.458 83 H N -1.397 117.732 119.070 0.098 0.000 2.548 83 H HA 0.049 4.605 4.556 0.000 0.000 0.268 83 H C 0.072 175.380 175.328 -0.033 0.000 0.975 83 H CA -0.278 55.772 56.048 0.003 0.000 1.195 83 H CB -0.768 28.952 29.762 -0.069 0.000 1.397 83 H HN -0.028 nan 8.280 nan 0.000 0.572 84 F N 3.186 122.864 119.950 -0.453 0.000 2.506 84 F HA 0.246 4.772 4.527 -0.001 0.000 0.351 84 F C -1.507 174.217 175.800 -0.125 0.000 1.136 84 F CA -1.907 55.904 58.000 -0.315 0.000 1.298 84 F CB 0.232 39.075 39.000 -0.260 0.000 1.145 84 F HN 0.064 nan 8.300 nan 0.000 0.593 85 P HA 0.221 nan 4.420 nan 0.000 0.270 85 P C 0.686 178.040 177.300 0.089 0.000 1.223 85 P CA 0.693 63.834 63.100 0.068 0.000 0.785 85 P CB 0.743 32.472 31.700 0.047 0.000 0.923 86 G N 0.798 109.635 108.800 0.061 0.000 2.640 86 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 86 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 86 G C 0.327 175.264 174.900 0.062 0.000 1.222 86 G CA 0.353 45.486 45.100 0.056 0.000 0.729 86 G HN 0.690 nan 8.290 nan 0.000 0.516 87 T N 2.747 117.340 114.554 0.064 0.000 2.822 87 T HA 0.434 4.783 4.350 -0.001 0.000 0.288 87 T C 0.093 174.831 174.700 0.063 0.000 0.991 87 T CA 1.452 63.585 62.100 0.056 0.000 1.176 87 T CB 0.576 69.478 68.868 0.057 0.000 0.951 87 T HN 0.494 nan 8.240 nan 0.000 0.526 88 T N 4.158 118.763 114.554 0.085 0.000 2.934 88 T HA 0.420 4.769 4.350 -0.001 0.000 0.328 88 T C -0.262 174.514 174.700 0.127 0.000 1.068 88 T CA -0.637 61.532 62.100 0.115 0.000 1.018 88 T CB 0.911 69.910 68.868 0.217 0.000 1.009 88 T HN 0.452 nan 8.240 nan 0.000 0.471 89 S N 2.995 118.711 115.700 0.027 0.000 2.532 89 S HA 0.659 5.129 4.470 -0.001 0.000 0.301 89 S C -0.063 174.502 174.600 -0.058 0.000 1.083 89 S CA -0.874 57.312 58.200 -0.023 0.000 1.025 89 S CB 1.043 64.178 63.200 -0.107 0.000 1.056 89 S HN 0.491 nan 8.310 nan 0.000 0.494 90 L N 1.771 122.969 121.223 -0.041 0.000 2.379 90 L HA 0.435 4.775 4.340 -0.001 0.000 0.269 90 L C 0.002 176.830 176.870 -0.069 0.000 1.084 90 L CA -1.037 53.776 54.840 -0.045 0.000 0.802 90 L CB 0.486 42.549 42.059 0.008 0.000 1.175 90 L HN 0.490 nan 8.230 nan 0.000 0.448 91 D N 1.051 121.420 120.400 -0.052 0.000 2.368 91 D HA 0.052 4.692 4.640 -0.001 0.000 0.240 91 D C 1.047 177.314 176.300 -0.056 0.000 1.169 91 D CA 0.422 54.406 54.000 -0.026 0.000 0.906 91 D CB 1.277 42.062 40.800 -0.024 0.000 1.187 91 D HN 0.705 nan 8.370 nan 0.000 0.435 92 G N 0.913 109.617 108.800 -0.160 0.000 2.446 92 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 92 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 92 G C 1.423 176.220 174.900 -0.171 0.000 1.168 92 G CA 1.222 45.939 45.100 -0.638 0.000 0.771 92 G HN 0.542 nan 8.290 nan 0.000 0.551 93 A N 0.115 122.911 122.820 -0.040 0.000 1.972 93 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 93 A C 2.535 180.125 177.584 0.011 0.000 1.169 93 A CA 2.444 54.491 52.037 0.017 0.000 0.635 93 A CB -0.807 18.204 19.000 0.018 0.000 0.810 93 A HN 0.326 nan 8.150 nan 0.000 0.446 94 T N -0.034 114.514 114.554 -0.009 0.000 2.737 94 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 94 T C 1.836 176.548 174.700 0.021 0.000 1.038 94 T CA 1.441 63.541 62.100 -0.000 0.000 1.144 94 T CB -0.336 68.524 68.868 -0.014 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.434 95 L N 1.182 122.419 121.223 0.023 0.000 2.027 95 L HA -0.018 4.321 4.340 -0.001 0.000 0.206 95 L C 2.492 179.417 176.870 0.092 0.000 1.074 95 L CA 1.860 56.741 54.840 0.070 0.000 0.745 95 L CB -1.376 40.736 42.059 0.088 0.000 0.898 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 T N -0.357 114.259 114.554 0.103 0.000 2.684 96 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 96 T C 1.657 176.395 174.700 0.062 0.000 1.036 96 T CA 1.467 63.634 62.100 0.112 0.000 1.148 96 T CB -0.905 68.044 68.868 0.135 0.000 0.863 96 T HN 0.611 nan 8.240 nan 0.000 0.436 97 G N 0.599 109.426 108.800 0.045 0.000 2.422 97 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 97 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 97 G C 1.704 176.617 174.900 0.023 0.000 1.140 97 G CA 1.363 46.479 45.100 0.025 0.000 0.775 97 G HN 0.451 nan 8.290 nan 0.000 0.545 98 T N 0.811 115.386 114.554 0.035 0.000 2.737 98 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 98 T C 2.561 177.283 174.700 0.038 0.000 1.038 98 T CA 1.177 63.300 62.100 0.038 0.000 1.144 98 T CB -0.259 68.642 68.868 0.055 0.000 0.866 98 T HN 0.056 nan 8.240 nan 0.000 0.434 99 V N 1.608 121.552 119.914 0.049 0.000 2.343 99 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 99 V C 2.659 178.757 176.094 0.007 0.000 1.051 99 V CA 1.879 64.205 62.300 0.043 0.000 1.036 99 V CB -0.692 31.168 31.823 0.062 0.000 0.654 99 V HN 0.503 nan 8.190 nan 0.000 0.451 100 Q N -0.285 119.514 119.800 -0.003 0.000 2.050 100 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 100 Q C 1.949 177.917 176.000 -0.053 0.000 0.980 100 Q CA 2.148 57.929 55.803 -0.037 0.000 0.840 100 Q CB -0.122 28.601 28.738 -0.025 0.000 0.898 100 Q HN 0.628 nan 8.270 nan 0.000 0.424 101 D N 0.323 120.706 120.400 -0.029 0.000 2.117 101 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 101 D C 1.890 178.165 176.300 -0.042 0.000 0.987 101 D CA 1.059 55.039 54.000 -0.033 0.000 0.829 101 D CB -0.159 40.634 40.800 -0.013 0.000 0.961 101 D HN 0.353 nan 8.370 nan 0.000 0.460 102 I N 0.530 121.088 120.570 -0.021 0.000 2.252 102 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 102 I C 2.314 178.408 176.117 -0.039 0.000 1.102 102 I CA 0.661 61.957 61.300 -0.007 0.000 1.385 102 I CB -0.083 37.937 38.000 0.034 0.000 1.064 102 I HN -0.046 nan 8.210 nan 0.000 0.414 103 I N 0.295 120.817 120.570 -0.080 0.000 2.179 103 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 103 I C 2.780 178.720 176.117 -0.296 0.000 1.088 103 I CA 1.266 62.440 61.300 -0.210 0.000 1.357 103 I CB -0.454 37.366 38.000 -0.299 0.000 1.051 103 I HN 0.194 nan 8.210 nan 0.000 0.409 104 R N 0.974 121.343 120.500 -0.218 0.000 2.096 104 R HA -0.221 4.119 4.340 -0.001 0.000 0.240 104 R C 2.181 178.378 176.300 -0.173 0.000 1.139 104 R CA 1.764 57.752 56.100 -0.186 0.000 0.952 104 R CB -0.113 30.114 30.300 -0.121 0.000 0.854 104 R HN 0.341 nan 8.270 nan 0.000 0.436 105 E N 0.538 120.635 120.200 -0.171 0.000 2.072 105 E HA -0.152 4.198 4.350 -0.001 0.000 0.190 105 E C 2.180 178.459 176.600 -0.535 0.000 0.982 105 E CA 0.939 57.178 56.400 -0.269 0.000 0.803 105 E CB -0.138 29.458 29.700 -0.173 0.000 0.755 105 E HN 0.426 nan 8.360 nan 0.000 0.453 106 L N 0.596 121.658 121.223 -0.268 0.000 2.046 106 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 106 L C 2.585 179.501 176.870 0.077 0.000 1.077 106 L CA 1.156 55.964 54.840 -0.054 0.000 0.747 106 L CB -0.559 41.650 42.059 0.250 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 A N 0.080 122.949 122.820 0.081 0.000 1.933 107 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 107 A C 2.435 180.056 177.584 0.062 0.000 1.175 107 A CA 1.698 53.833 52.037 0.163 0.000 0.628 107 A CB -0.584 18.402 19.000 -0.024 0.000 0.814 107 A HN 0.363 nan 8.150 nan 0.000 0.444 108 R N -0.729 119.737 120.500 -0.055 0.000 2.105 108 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 108 R C 1.858 178.208 176.300 0.084 0.000 1.135 108 R CA 1.950 58.037 56.100 -0.022 0.000 0.967 108 R CB -0.512 29.745 30.300 -0.072 0.000 0.861 108 R HN 0.794 nan 8.270 nan 0.000 0.442 109 H N -1.832 117.319 119.070 0.136 0.000 2.489 109 H HA 0.023 4.579 4.556 -0.001 0.000 0.293 109 H C 1.258 176.657 175.328 0.117 0.000 1.066 109 H CA 0.441 56.592 56.048 0.171 0.000 1.305 109 H CB 0.250 30.195 29.762 0.305 0.000 1.386 109 H HN 0.625 nan 8.280 nan 0.000 0.551 110 G N -0.080 108.841 108.800 0.201 0.000 2.179 110 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.220 110 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.220 110 G C 0.424 175.369 174.900 0.074 0.000 0.990 110 G CA -0.105 45.066 45.100 0.117 0.000 0.646 110 G HN 0.644 nan 8.290 nan 0.000 0.517 111 A N 0.010 122.900 122.820 0.117 0.000 2.445 111 A HA 0.691 5.011 4.320 -0.001 0.000 0.242 111 A C 1.249 178.751 177.584 -0.137 0.000 1.075 111 A CA 0.606 52.645 52.037 0.003 0.000 0.777 111 A CB 0.282 19.343 19.000 0.101 0.000 1.013 111 A HN 0.334 nan 8.150 nan 0.000 0.493 112 R N 0.546 120.781 120.500 -0.441 0.000 2.538 112 R HA 0.144 4.484 4.340 -0.001 0.000 0.372 112 R C -0.633 175.069 176.300 -0.997 0.000 0.950 112 R CA 0.178 55.816 56.100 -0.769 0.000 1.168 112 R CB 0.521 30.636 30.300 -0.308 0.000 1.542 112 R HN 0.794 nan 8.270 nan 0.000 0.536 113 R N 0.776 120.730 120.500 -0.910 0.000 2.502 113 R HA 0.435 4.775 4.340 -0.001 0.000 0.298 113 R C -1.400 174.478 176.300 -0.704 0.000 1.018 113 R CA -0.720 54.769 56.100 -1.018 0.000 0.899 113 R CB 2.081 31.538 30.300 -1.405 0.000 1.181 113 R HN -0.170 nan 8.270 nan 0.000 0.444 114 L N 2.885 123.900 121.223 -0.347 0.000 2.410 114 L HA 0.547 4.886 4.340 -0.001 0.000 0.270 114 L C -1.332 175.637 176.870 0.166 0.000 0.983 114 L CA -0.759 54.074 54.840 -0.013 0.000 0.822 114 L CB 2.396 44.583 42.059 0.214 0.000 1.285 114 L HN 0.352 nan 8.230 nan 0.000 0.409 115 V N 6.189 126.190 119.914 0.144 0.000 2.384 115 V HA 0.435 4.554 4.120 -0.001 0.000 0.287 115 V C -0.163 175.998 176.094 0.113 0.000 1.020 115 V CA -0.469 61.930 62.300 0.165 0.000 0.850 115 V CB 1.419 33.327 31.823 0.141 0.000 0.987 115 V HN 0.588 nan 8.190 nan 0.000 0.436 116 L N 5.617 126.905 121.223 0.108 0.000 2.257 116 L HA 0.526 4.865 4.340 -0.001 0.000 0.290 116 L C 0.026 176.935 176.870 0.065 0.000 1.044 116 L CA 0.157 55.050 54.840 0.089 0.000 0.810 116 L CB 1.163 43.276 42.059 0.091 0.000 1.193 116 L HN 0.642 nan 8.230 nan 0.000 0.425 117 M N 5.342 124.981 119.600 0.065 0.000 2.055 117 M HA 0.251 4.731 4.480 -0.001 0.000 0.346 117 M C -0.353 176.002 176.300 0.092 0.000 1.074 117 M CA -0.131 55.202 55.300 0.056 0.000 1.009 117 M CB 0.369 32.997 32.600 0.047 0.000 1.423 117 M HN 0.582 nan 8.290 nan 0.000 0.410 118 N N 2.506 121.240 118.700 0.056 0.000 2.520 118 N HA 0.235 4.975 4.740 -0.001 0.000 0.273 118 N C 0.477 176.105 175.510 0.197 0.000 1.155 118 N CA 0.191 53.303 53.050 0.103 0.000 0.967 118 N CB 1.153 39.655 38.487 0.024 0.000 1.092 118 N HN 0.915 nan 8.380 nan 0.000 0.457 119 G N 1.167 110.206 108.800 0.398 0.000 3.228 119 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.245 119 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.245 119 G C -0.299 175.088 174.900 0.811 0.000 1.051 119 G CA 0.036 45.550 45.100 0.690 0.000 0.809 119 G HN 0.755 nan 8.290 nan 0.000 0.531 120 H N -1.139 118.265 119.070 0.557 0.000 2.906 120 H HA 0.356 4.912 4.556 -0.001 0.000 0.324 120 H C 0.598 176.255 175.328 0.549 0.000 0.973 120 H CA -0.982 55.372 56.048 0.509 0.000 1.321 120 H CB 0.837 30.819 29.762 0.367 0.000 1.535 120 H HN 0.004 nan 8.280 nan 0.000 0.518 121 Y N 3.557 123.961 120.300 0.174 0.000 2.096 121 Y HA -0.342 4.207 4.550 -0.001 0.000 0.278 121 Y C 1.535 177.479 175.900 0.073 0.000 1.192 121 Y CA 2.453 60.663 58.100 0.184 0.000 1.143 121 Y CB 0.320 38.776 38.460 -0.007 0.000 0.963 121 Y HN 0.730 nan 8.280 nan 0.000 0.505 122 E N -0.181 120.069 120.200 0.083 0.000 2.347 122 E HA -0.141 4.209 4.350 -0.001 0.000 0.196 122 E C 1.609 178.482 176.600 0.455 0.000 1.008 122 E CA 0.835 57.413 56.400 0.298 0.000 0.852 122 E CB -0.191 29.706 29.700 0.329 0.000 0.783 122 E HN 0.473 nan 8.360 nan 0.000 0.505 123 N N -0.241 118.735 118.700 0.459 0.000 2.381 123 N HA -0.057 4.683 4.740 -0.001 0.000 0.182 123 N C 1.420 177.097 175.510 0.279 0.000 1.025 123 N CA 0.658 53.984 53.050 0.460 0.000 0.888 123 N CB -0.097 38.633 38.487 0.406 0.000 0.965 123 N HN 0.018 nan 8.380 nan 0.000 0.438 124 S N 0.937 116.713 115.700 0.126 0.000 2.359 124 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 124 S C 1.831 176.382 174.600 -0.080 0.000 1.039 124 S CA 1.071 59.270 58.200 -0.003 0.000 1.042 124 S CB -0.091 63.052 63.200 -0.095 0.000 0.915 124 S HN 0.278 nan 8.310 nan 0.000 0.439 125 M N 0.038 119.501 119.600 -0.228 0.000 2.319 125 M HA 0.114 4.593 4.480 -0.001 0.000 0.265 125 M C 1.565 177.570 176.300 -0.492 0.000 1.068 125 M CA 1.049 56.101 55.300 -0.414 0.000 1.118 125 M CB -1.394 30.852 32.600 -0.591 0.000 1.395 125 M HN 0.305 nan 8.290 nan 0.000 0.435 126 F N -0.085 119.819 119.950 -0.075 0.000 2.293 126 F HA -0.003 4.523 4.527 -0.001 0.000 0.297 126 F C 2.242 178.036 175.800 -0.010 0.000 1.089 126 F CA 0.524 58.489 58.000 -0.059 0.000 1.377 126 F CB -0.652 38.303 39.000 -0.076 0.000 1.051 126 F HN 0.003 nan 8.300 nan 0.000 0.511 127 I N -0.528 120.125 120.570 0.139 0.000 2.179 127 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 127 I C 2.315 178.452 176.117 0.033 0.000 1.088 127 I CA 0.897 62.252 61.300 0.091 0.000 1.357 127 I CB -0.552 37.498 38.000 0.084 0.000 1.051 127 I HN -0.079 nan 8.210 nan 0.000 0.409 128 V N 0.825 120.729 119.914 -0.016 0.000 2.332 128 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 128 V C 2.535 178.608 176.094 -0.034 0.000 1.055 128 V CA 2.303 64.580 62.300 -0.038 0.000 1.038 128 V CB -0.588 31.186 31.823 -0.080 0.000 0.651 128 V HN 0.450 nan 8.190 nan 0.000 0.450 129 E N 0.674 120.850 120.200 -0.040 0.000 2.106 129 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 129 E C 2.192 178.794 176.600 0.003 0.000 0.984 129 E CA 1.468 57.855 56.400 -0.022 0.000 0.806 129 E CB -0.739 28.953 29.700 -0.014 0.000 0.750 129 E HN 0.465 nan 8.360 nan 0.000 0.458 130 G N 0.768 109.585 108.800 0.029 0.000 2.418 130 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 130 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 130 G C 1.681 176.575 174.900 -0.011 0.000 1.158 130 G CA 1.031 46.144 45.100 0.021 0.000 0.771 130 G HN 0.328 nan 8.290 nan 0.000 0.545 131 I N 0.690 121.257 120.570 -0.004 0.000 2.179 131 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 131 I C 2.428 178.520 176.117 -0.041 0.000 1.088 131 I CA 1.613 62.903 61.300 -0.017 0.000 1.357 131 I CB -0.239 37.770 38.000 0.014 0.000 1.051 131 I HN 0.143 nan 8.210 nan 0.000 0.409 132 D N 0.907 121.286 120.400 -0.035 0.000 2.117 132 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 132 D C 2.245 178.502 176.300 -0.072 0.000 0.987 132 D CA 1.285 55.257 54.000 -0.047 0.000 0.829 132 D CB -0.011 40.766 40.800 -0.039 0.000 0.961 132 D HN 0.216 nan 8.370 nan 0.000 0.460 133 L N -0.126 121.058 121.223 -0.063 0.000 2.093 133 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 133 L C 2.544 179.340 176.870 -0.122 0.000 1.085 133 L CA 0.999 55.793 54.840 -0.078 0.000 0.755 133 L CB -0.484 41.551 42.059 -0.041 0.000 0.904 133 L HN 0.081 nan 8.230 nan 0.000 0.435 134 A N 0.173 122.919 122.820 -0.122 0.000 1.898 134 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 134 A C 2.236 179.691 177.584 -0.215 0.000 1.181 134 A CA 1.147 53.081 52.037 -0.173 0.000 0.620 134 A CB -0.581 18.304 19.000 -0.193 0.000 0.819 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -0.921 120.196 121.223 -0.178 0.000 2.141 135 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 135 L C 2.762 179.516 176.870 -0.194 0.000 1.094 135 L CA 1.477 56.224 54.840 -0.155 0.000 0.763 135 L CB -0.463 41.550 42.059 -0.076 0.000 0.908 135 L HN 0.494 nan 8.230 nan 0.000 0.437 136 R N 0.738 121.095 120.500 -0.238 0.000 2.073 136 R HA -0.198 4.141 4.340 -0.001 0.000 0.234 136 R C 2.040 177.902 176.300 -0.731 0.000 1.134 136 R CA 1.757 57.626 56.100 -0.385 0.000 0.952 136 R CB -0.098 30.015 30.300 -0.312 0.000 0.850 136 R HN 0.390 nan 8.270 nan 0.000 0.433 137 E N 0.428 120.288 120.200 -0.567 0.000 2.110 137 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 137 E C 2.126 178.558 176.600 -0.279 0.000 0.988 137 E CA 1.288 57.390 56.400 -0.498 0.000 0.804 137 E CB -0.066 29.516 29.700 -0.196 0.000 0.745 137 E HN 0.361 nan 8.360 nan 0.000 0.458 138 L N 0.502 121.594 121.223 -0.219 0.000 2.083 138 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 138 L C 2.717 179.545 176.870 -0.069 0.000 1.083 138 L CA 1.065 55.835 54.840 -0.117 0.000 0.752 138 L CB -0.331 41.656 42.059 -0.121 0.000 0.899 138 L HN 0.075 nan 8.230 nan 0.000 0.433 139 R N -0.775 119.653 120.500 -0.120 0.000 2.120 139 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 139 R C 2.332 178.678 176.300 0.076 0.000 1.123 139 R CA 1.377 57.453 56.100 -0.040 0.000 0.975 139 R CB -0.163 30.097 30.300 -0.066 0.000 0.866 139 R HN 0.242 nan 8.270 nan 0.000 0.446 140 Y N -0.343 119.954 120.300 -0.005 0.000 2.315 140 Y HA -0.075 4.474 4.550 -0.001 0.000 0.288 140 Y C 1.946 177.845 175.900 -0.002 0.000 1.154 140 Y CA 0.736 58.834 58.100 -0.004 0.000 1.229 140 Y CB -0.463 37.991 38.460 -0.009 0.000 0.980 140 Y HN 0.159 nan 8.280 nan 0.000 0.540 141 A N -1.010 121.897 122.820 0.144 0.000 2.423 141 A HA 0.511 4.831 4.320 -0.001 0.000 0.246 141 A C 1.946 179.567 177.584 0.062 0.000 1.278 141 A CA 0.513 52.600 52.037 0.084 0.000 0.903 141 A CB -0.866 18.170 19.000 0.060 0.000 0.997 141 A HN 0.506 nan 8.150 nan 0.000 0.510 142 G N -0.386 108.453 108.800 0.065 0.000 2.155 142 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 142 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 142 G C 0.102 175.028 174.900 0.044 0.000 0.983 142 G CA 0.453 45.583 45.100 0.051 0.000 0.676 142 G HN 0.526 nan 8.290 nan 0.000 0.528 143 I N 0.563 121.158 120.570 0.043 0.000 2.301 143 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 143 I C 1.126 177.274 176.117 0.052 0.000 1.046 143 I CA 0.040 61.370 61.300 0.051 0.000 1.282 143 I CB 1.306 39.339 38.000 0.056 0.000 1.409 143 I HN 0.132 nan 8.210 nan 0.000 0.484 144 Q N 3.561 123.398 119.800 0.061 0.000 2.118 144 Q HA 0.029 4.369 4.340 -0.001 0.000 0.219 144 Q C 0.102 176.150 176.000 0.081 0.000 0.794 144 Q CA -0.029 55.811 55.803 0.062 0.000 1.035 144 Q CB 0.709 29.473 28.738 0.043 0.000 1.177 144 Q HN 0.739 nan 8.270 nan 0.000 0.478 145 D N -0.656 119.801 120.400 0.096 0.000 2.402 145 D HA -0.011 4.628 4.640 -0.001 0.000 0.216 145 D C -0.135 176.225 176.300 0.100 0.000 1.128 145 D CA -0.403 53.646 54.000 0.082 0.000 0.833 145 D CB -0.190 40.639 40.800 0.049 0.000 0.971 145 D HN -0.029 nan 8.370 nan 0.000 0.503 146 F N 2.063 122.025 119.950 0.021 0.000 2.438 146 F HA 0.337 4.864 4.527 -0.001 0.000 0.356 146 F C 0.319 176.153 175.800 0.056 0.000 1.099 146 F CA -0.496 57.518 58.000 0.024 0.000 1.185 146 F CB 0.902 39.906 39.000 0.005 0.000 1.115 146 F HN -0.280 nan 8.300 nan 0.000 0.526 147 K N 5.161 125.599 120.400 0.064 0.000 2.324 147 K HA 0.707 5.027 4.320 -0.001 0.000 0.253 147 K C -1.991 174.789 176.600 0.300 0.000 0.932 147 K CA -0.717 55.704 56.287 0.223 0.000 0.799 147 K CB 1.689 34.358 32.500 0.282 0.000 1.154 147 K HN 0.470 nan 8.250 nan 0.000 0.425 148 V N 3.860 123.961 119.914 0.312 0.000 2.540 148 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 148 V C -0.724 175.490 176.094 0.199 0.000 1.035 148 V CA -0.977 61.503 62.300 0.300 0.000 0.873 148 V CB 1.785 33.761 31.823 0.255 0.000 0.992 148 V HN 0.532 nan 8.190 nan 0.000 0.428 149 V N 5.053 125.092 119.914 0.207 0.000 2.417 149 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 149 V C -0.255 175.893 176.094 0.090 0.000 1.024 149 V CA -0.563 61.787 62.300 0.083 0.000 0.861 149 V CB 1.889 33.726 31.823 0.023 0.000 0.985 149 V HN 0.633 nan 8.190 nan 0.000 0.436 150 V N 7.858 127.801 119.914 0.048 0.000 2.555 150 V HA 0.851 4.971 4.120 -0.001 0.000 0.302 150 V C -0.984 175.114 176.094 0.007 0.000 1.038 150 V CA -0.402 61.918 62.300 0.033 0.000 0.887 150 V CB 1.687 33.524 31.823 0.022 0.000 0.991 150 V HN 0.835 nan 8.190 nan 0.000 0.434 151 L N 3.763 124.982 121.223 -0.006 0.000 2.518 151 L HA 0.798 5.138 4.340 -0.001 0.000 0.257 151 L C -0.603 176.173 176.870 -0.156 0.000 0.980 151 L CA -0.403 54.417 54.840 -0.033 0.000 0.837 151 L CB 2.014 44.151 42.059 0.131 0.000 1.410 151 L HN 0.386 nan 8.230 nan 0.000 0.410 152 S N 0.542 116.010 115.700 -0.387 0.000 2.442 152 S HA 0.328 4.797 4.470 -0.001 0.000 0.297 152 S C 0.446 174.540 174.600 -0.844 0.000 1.131 152 S CA -0.320 57.355 58.200 -0.875 0.000 1.092 152 S CB 0.656 62.915 63.200 -1.568 0.000 0.998 152 S HN 0.817 nan 8.310 nan 0.000 0.478 153 Y N 1.609 121.578 120.300 -0.553 0.000 2.274 153 Y HA -0.146 4.404 4.550 -0.001 0.000 0.290 153 Y C 1.697 177.557 175.900 -0.067 0.000 1.145 153 Y CA 1.174 59.169 58.100 -0.174 0.000 1.203 153 Y CB -0.820 37.625 38.460 -0.024 0.000 0.984 153 Y HN 0.837 nan 8.280 nan 0.000 0.533 154 W N 1.139 121.986 121.300 -0.755 0.000 2.465 154 W HA 0.024 4.683 4.660 -0.001 0.000 0.268 154 W C 0.958 176.950 176.519 -0.877 0.000 1.242 154 W CA 0.718 57.473 57.345 -0.983 0.000 1.248 154 W CB -0.857 27.446 29.460 -1.929 0.000 1.118 154 W HN -0.063 nan 8.180 nan 0.000 0.587 155 D N 0.717 120.706 120.400 -0.684 0.000 2.309 155 D HA -0.147 4.493 4.640 -0.001 0.000 0.212 155 D C 1.225 177.395 176.300 -0.218 0.000 0.968 155 D CA 1.052 54.830 54.000 -0.369 0.000 0.882 155 D CB -0.580 39.975 40.800 -0.407 0.000 0.918 155 D HN 0.258 nan 8.370 nan 0.000 0.503 156 F N 0.098 119.985 119.950 -0.104 0.000 2.797 156 F HA 0.037 4.564 4.527 -0.001 0.000 0.302 156 F C 1.037 176.895 175.800 0.096 0.000 1.130 156 F CA 0.074 58.079 58.000 0.009 0.000 1.387 156 F CB 0.373 39.386 39.000 0.021 0.000 1.107 156 F HN -0.291 nan 8.300 nan 0.000 0.577 157 V N 1.276 121.362 119.914 0.286 0.000 2.222 157 V HA 0.119 4.238 4.120 -0.001 0.000 0.253 157 V C 0.872 177.130 176.094 0.273 0.000 1.210 157 V CA 0.084 62.593 62.300 0.348 0.000 1.079 157 V CB 0.504 32.673 31.823 0.575 0.000 1.265 157 V HN 0.232 nan 8.190 nan 0.000 0.494 158 K N 1.294 121.778 120.400 0.139 0.000 2.362 158 K HA 0.111 4.431 4.320 -0.001 0.000 0.203 158 K C 0.648 177.254 176.600 0.010 0.000 1.198 158 K CA -0.259 56.058 56.287 0.050 0.000 0.908 158 K CB 0.363 32.864 32.500 0.001 0.000 1.236 158 K HN 0.601 nan 8.250 nan 0.000 0.487 159 D N 2.477 122.899 120.400 0.038 0.000 2.662 159 D HA -0.061 4.579 4.640 -0.001 0.000 0.233 159 D C -1.823 174.486 176.300 0.015 0.000 1.129 159 D CA -1.026 52.992 54.000 0.030 0.000 0.851 159 D CB 1.274 42.105 40.800 0.052 0.000 1.152 159 D HN 0.007 nan 8.370 nan 0.000 0.507 160 P HA -0.187 nan 4.420 nan 0.000 0.216 160 P C 0.915 178.228 177.300 0.022 0.000 1.150 160 P CA 1.987 65.086 63.100 -0.001 0.000 0.843 160 P CB 0.075 31.776 31.700 0.002 0.000 0.787 161 A N -0.885 121.953 122.820 0.030 0.000 1.930 161 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 161 A C 2.332 179.949 177.584 0.056 0.000 1.175 161 A CA 1.629 53.690 52.037 0.039 0.000 0.627 161 A CB -1.549 17.472 19.000 0.035 0.000 0.815 161 A HN 0.050 nan 8.150 nan 0.000 0.443 162 V N 0.513 120.467 119.914 0.067 0.000 2.307 162 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 162 V C 2.411 178.581 176.094 0.127 0.000 1.045 162 V CA 1.547 63.905 62.300 0.096 0.000 1.024 162 V CB -0.594 31.299 31.823 0.117 0.000 0.651 162 V HN 0.502 nan 8.190 nan 0.000 0.449 163 I N 0.113 120.748 120.570 0.107 0.000 2.286 163 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 163 I C 2.545 178.781 176.117 0.199 0.000 1.115 163 I CA 1.787 63.174 61.300 0.146 0.000 1.392 163 I CB -1.067 36.890 38.000 -0.073 0.000 1.065 163 I HN 0.490 nan 8.210 nan 0.000 0.418 164 Q N 0.704 120.573 119.800 0.115 0.000 2.084 164 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 164 Q C 2.300 178.360 176.000 0.100 0.000 0.978 164 Q CA 1.908 57.773 55.803 0.103 0.000 0.844 164 Q CB -0.050 28.726 28.738 0.063 0.000 0.898 164 Q HN 0.522 nan 8.270 nan 0.000 0.426 165 Q N -0.225 119.625 119.800 0.083 0.000 2.119 165 Q HA -0.117 4.223 4.340 -0.001 0.000 0.201 165 Q C 2.038 178.057 176.000 0.032 0.000 0.972 165 Q CA 1.058 56.893 55.803 0.053 0.000 0.847 165 Q CB 0.070 28.836 28.738 0.047 0.000 0.903 165 Q HN 0.460 nan 8.270 nan 0.000 0.433 166 L N -0.907 120.345 121.223 0.049 0.000 2.179 166 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 166 L C 0.233 176.914 176.870 -0.314 0.000 1.096 166 L CA 0.596 55.370 54.840 -0.109 0.000 0.779 166 L CB 0.240 42.274 42.059 -0.042 0.000 0.922 166 L HN 0.195 nan 8.230 nan 0.000 0.443 167 Y N -0.886 119.468 120.300 0.089 0.000 2.584 167 Y HA 0.255 4.804 4.550 -0.000 0.000 0.358 167 Y C -1.635 174.299 175.900 0.056 0.000 1.028 167 Y CA -1.884 56.267 58.100 0.085 0.000 1.148 167 Y CB 0.280 38.818 38.460 0.131 0.000 1.126 167 Y HN -0.075 nan 8.280 nan 0.000 0.658 168 P HA -0.169 nan 4.420 nan 0.000 0.225 168 P C 0.975 178.325 177.300 0.083 0.000 1.148 168 P CA 1.346 64.497 63.100 0.085 0.000 0.779 168 P CB 0.622 32.348 31.700 0.044 0.000 0.780 169 E N -0.403 119.858 120.200 0.101 0.000 2.415 169 E HA 0.305 4.655 4.350 -0.001 0.000 0.197 169 E C 0.350 176.997 176.600 0.078 0.000 1.007 169 E CA 0.329 56.774 56.400 0.074 0.000 0.890 169 E CB 0.301 30.036 29.700 0.058 0.000 0.891 169 E HN 0.182 nan 8.360 nan 0.000 0.496 170 G N 0.156 109.034 108.800 0.130 0.000 2.397 170 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.453 170 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.453 170 G C -1.418 173.495 174.900 0.022 0.000 1.579 170 G CA -0.763 44.385 45.100 0.080 0.000 0.906 170 G HN 0.110 nan 8.290 nan 0.000 0.675 171 F N 2.512 122.309 119.950 -0.256 0.000 2.427 171 F HA 0.702 5.229 4.527 -0.001 0.000 0.352 171 F C 0.881 176.425 175.800 -0.426 0.000 1.100 171 F CA -0.946 56.685 58.000 -0.614 0.000 1.191 171 F CB 0.934 39.544 39.000 -0.650 0.000 1.128 171 F HN 0.304 nan 8.300 nan 0.000 0.533 172 L N 5.427 125.944 121.223 -1.177 0.000 3.069 172 L HA 0.460 4.799 4.340 -0.001 0.000 0.271 172 L C 0.305 176.601 176.870 -0.957 0.000 1.201 172 L CA 0.162 54.525 54.840 -0.795 0.000 1.015 172 L CB -0.108 41.687 42.059 -0.440 0.000 1.371 172 L HN 0.982 nan 8.230 nan 0.000 0.574 173 G N -1.511 106.197 108.800 -1.821 0.000 2.576 173 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.686 173 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.686 173 G C -0.487 173.938 174.900 -0.792 0.000 1.242 173 G CA -0.644 43.780 45.100 -1.127 0.000 0.819 173 G HN 0.190 nan 8.290 nan 0.000 0.655 174 W N 0.206 121.414 121.300 -0.155 0.000 2.467 174 W HA 0.034 4.694 4.660 -0.001 0.000 0.275 174 W C 2.477 178.828 176.519 -0.279 0.000 1.239 174 W CA 0.915 58.142 57.345 -0.197 0.000 1.266 174 W CB 0.116 29.527 29.460 -0.082 0.000 1.112 174 W HN 0.809 nan 8.180 nan 0.000 0.576 175 D N 1.464 121.841 120.400 -0.038 0.000 2.117 175 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 175 D C 1.588 177.757 176.300 -0.219 0.000 0.987 175 D CA 1.610 55.426 54.000 -0.307 0.000 0.829 175 D CB -1.271 39.349 40.800 -0.299 0.000 0.961 175 D HN 0.396 nan 8.370 nan 0.000 0.460 176 I N -2.603 117.889 120.570 -0.129 0.000 3.812 176 I HA 0.173 4.343 4.170 -0.001 0.000 0.320 176 I C 0.485 176.600 176.117 -0.004 0.000 1.276 176 I CA -0.053 61.222 61.300 -0.041 0.000 1.164 176 I CB -0.134 37.844 38.000 -0.036 0.000 1.009 176 I HN -0.333 nan 8.210 nan 0.000 0.431 177 E N 2.241 122.428 120.200 -0.021 0.000 2.594 177 E HA 0.026 4.376 4.350 -0.001 0.000 0.300 177 E C -0.714 175.967 176.600 0.134 0.000 1.568 177 E CA 0.053 56.508 56.400 0.091 0.000 1.811 177 E CB -0.615 29.184 29.700 0.165 0.000 1.458 177 E HN 0.543 nan 8.360 nan 0.000 0.470 178 H N -0.622 118.476 119.070 0.046 0.000 2.623 178 H HA 0.360 4.916 4.556 -0.000 0.000 0.299 178 H C 1.061 176.487 175.328 0.162 0.000 1.052 178 H CA 0.526 56.621 56.048 0.078 0.000 1.231 178 H CB 0.589 30.329 29.762 -0.036 0.000 1.389 178 H HN 0.385 nan 8.280 nan 0.000 0.469 179 G N 3.287 112.045 108.800 -0.071 0.000 2.153 179 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 179 G C 0.632 175.665 174.900 0.221 0.000 0.994 179 G CA 0.445 45.581 45.100 0.061 0.000 0.698 179 G HN 1.023 nan 8.290 nan 0.000 0.521 180 G N -1.347 107.573 108.800 0.199 0.000 2.695 180 G HA2 0.548 4.508 3.960 -0.001 0.000 0.213 180 G HA3 0.548 4.508 3.960 -0.001 0.000 0.213 180 G C 1.282 176.297 174.900 0.192 0.000 1.406 180 G CA 0.484 45.690 45.100 0.178 0.000 1.049 180 G HN 0.645 nan 8.290 nan 0.000 0.573 181 V N -0.325 119.710 119.914 0.202 0.000 2.332 181 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 181 V C 2.281 178.520 176.094 0.242 0.000 1.055 181 V CA 2.208 64.606 62.300 0.163 0.000 1.038 181 V CB -0.797 31.099 31.823 0.121 0.000 0.651 181 V HN 0.520 nan 8.190 nan 0.000 0.450 182 F N 1.076 121.193 119.950 0.278 0.000 2.051 182 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 182 F C 2.521 178.483 175.800 0.270 0.000 1.122 182 F CA 2.231 60.443 58.000 0.353 0.000 1.201 182 F CB -0.208 39.133 39.000 0.568 0.000 0.978 182 F HN 0.144 nan 8.300 nan 0.000 0.472 183 E N -0.631 119.809 120.200 0.401 0.000 2.106 183 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 183 E C 2.072 178.736 176.600 0.106 0.000 0.984 183 E CA 1.758 58.297 56.400 0.232 0.000 0.806 183 E CB -0.319 29.542 29.700 0.267 0.000 0.750 183 E HN 0.416 nan 8.360 nan 0.000 0.458 184 T N 0.515 115.150 114.554 0.135 0.000 2.821 184 T HA -0.097 4.253 4.350 -0.001 0.000 0.267 184 T C 2.137 176.855 174.700 0.031 0.000 1.046 184 T CA 1.137 63.301 62.100 0.107 0.000 1.139 184 T CB -0.115 68.818 68.868 0.107 0.000 0.871 184 T HN 0.026 nan 8.240 nan 0.000 0.454 185 S N 1.381 117.081 115.700 -0.001 0.000 2.356 185 S HA 0.038 4.507 4.470 -0.001 0.000 0.223 185 S C 2.030 176.589 174.600 -0.068 0.000 1.032 185 S CA 0.820 58.993 58.200 -0.045 0.000 1.005 185 S CB -0.506 62.656 63.200 -0.063 0.000 0.867 185 S HN 0.331 nan 8.310 nan 0.000 0.449 186 L N 0.923 122.082 121.223 -0.107 0.000 2.042 186 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 186 L C 2.565 179.403 176.870 -0.054 0.000 1.076 186 L CA 1.032 55.806 54.840 -0.109 0.000 0.749 186 L CB -0.406 41.569 42.059 -0.140 0.000 0.893 186 L HN 0.346 nan 8.230 nan 0.000 0.432 187 M N -0.884 118.716 119.600 0.002 0.000 2.229 187 M HA -0.179 4.301 4.480 -0.001 0.000 0.264 187 M C 2.315 178.628 176.300 0.021 0.000 1.063 187 M CA 1.613 56.946 55.300 0.055 0.000 1.114 187 M CB -0.811 31.840 32.600 0.084 0.000 1.387 187 M HN 0.275 nan 8.290 nan 0.000 0.420 188 L N -0.362 120.860 121.223 -0.002 0.000 2.141 188 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 188 L C 2.680 179.520 176.870 -0.050 0.000 1.094 188 L CA 1.026 55.857 54.840 -0.015 0.000 0.763 188 L CB -0.738 41.309 42.059 -0.020 0.000 0.908 188 L HN 0.252 nan 8.230 nan 0.000 0.437 189 A N -0.386 122.388 122.820 -0.076 0.000 1.897 189 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 189 A C 2.154 179.633 177.584 -0.175 0.000 1.181 189 A CA 1.229 53.203 52.037 -0.105 0.000 0.620 189 A CB -0.284 18.656 19.000 -0.100 0.000 0.821 189 A HN 0.346 nan 8.150 nan 0.000 0.443 190 L N -3.171 117.896 121.223 -0.260 0.000 2.286 190 L HA 0.134 4.474 4.340 -0.001 0.000 0.203 190 L C 0.101 176.463 176.870 -0.846 0.000 1.068 190 L CA 0.517 55.001 54.840 -0.594 0.000 0.811 190 L CB 0.235 41.857 42.059 -0.728 0.000 0.989 190 L HN 0.419 nan 8.230 nan 0.000 0.467 191 Y N -0.888 119.399 120.300 -0.022 0.000 2.477 191 Y HA 0.279 4.828 4.550 -0.001 0.000 0.340 191 Y C -1.832 174.061 175.900 -0.012 0.000 0.987 191 Y CA -2.475 55.614 58.100 -0.018 0.000 1.127 191 Y CB -0.217 38.229 38.460 -0.023 0.000 1.139 191 Y HN -0.055 nan 8.280 nan 0.000 0.637 192 P HA -0.152 nan 4.420 nan 0.000 0.219 192 P C 0.652 177.987 177.300 0.058 0.000 1.146 192 P CA 1.528 64.654 63.100 0.043 0.000 0.808 192 P CB 0.571 32.277 31.700 0.010 0.000 0.779 193 D N -0.540 119.901 120.400 0.068 0.000 2.310 193 D HA -0.029 4.611 4.640 -0.001 0.000 0.212 193 D C 1.696 178.027 176.300 0.053 0.000 0.965 193 D CA 0.700 54.732 54.000 0.053 0.000 0.879 193 D CB -0.373 40.457 40.800 0.049 0.000 0.921 193 D HN 0.278 nan 8.370 nan 0.000 0.510 194 L N -0.001 121.264 121.223 0.070 0.000 2.592 194 L HA 0.142 4.482 4.340 -0.001 0.000 0.227 194 L C 0.016 176.922 176.870 0.059 0.000 1.127 194 L CA -0.025 54.844 54.840 0.048 0.000 0.884 194 L CB 0.599 42.678 42.059 0.033 0.000 1.065 194 L HN -0.238 nan 8.230 nan 0.000 0.457 195 V N -0.674 119.286 119.914 0.077 0.000 2.604 195 V HA 0.342 4.462 4.120 -0.001 0.000 0.305 195 V C -1.001 175.147 176.094 0.090 0.000 1.043 195 V CA -0.632 61.732 62.300 0.107 0.000 0.888 195 V CB 2.451 34.340 31.823 0.109 0.000 0.995 195 V HN -0.062 nan 8.190 nan 0.000 0.429 196 D N 3.311 123.781 120.400 0.117 0.000 2.408 196 D HA 0.288 4.927 4.640 -0.001 0.000 0.261 196 D C 0.426 176.778 176.300 0.087 0.000 1.190 196 D CA -0.467 53.585 54.000 0.086 0.000 0.910 196 D CB 1.651 42.500 40.800 0.081 0.000 1.097 196 D HN 0.291 nan 8.370 nan 0.000 0.522 197 L N 2.739 123.980 121.223 0.028 0.000 2.265 197 L HA -0.039 4.300 4.340 -0.001 0.000 0.215 197 L C 1.323 178.178 176.870 -0.025 0.000 1.117 197 L CA 1.428 56.245 54.840 -0.038 0.000 0.782 197 L CB -0.108 41.916 42.059 -0.059 0.000 0.914 197 L HN 0.359 nan 8.230 nan 0.000 0.441 198 D N -0.607 119.799 120.400 0.010 0.000 2.309 198 D HA -0.134 4.506 4.640 -0.001 0.000 0.212 198 D C 1.925 178.249 176.300 0.040 0.000 0.968 198 D CA 0.796 54.806 54.000 0.017 0.000 0.882 198 D CB 0.003 40.816 40.800 0.023 0.000 0.918 198 D HN 0.400 nan 8.370 nan 0.000 0.503 199 R N 0.088 120.635 120.500 0.078 0.000 2.317 199 R HA 0.130 4.470 4.340 -0.001 0.000 0.208 199 R C 0.345 176.730 176.300 0.141 0.000 0.914 199 R CA -0.136 56.043 56.100 0.132 0.000 1.060 199 R CB 0.634 31.044 30.300 0.183 0.000 1.015 199 R HN -0.035 nan 8.270 nan 0.000 0.498 200 V N 2.293 122.243 119.914 0.060 0.000 2.540 200 V HA -0.038 4.082 4.120 -0.001 0.000 0.297 200 V C 0.432 176.511 176.094 -0.025 0.000 1.024 200 V CA 0.335 62.632 62.300 -0.005 0.000 1.105 200 V CB 1.234 32.938 31.823 -0.198 0.000 0.938 200 V HN -0.067 nan 8.190 nan 0.000 0.482 201 V N 4.611 124.501 119.914 -0.040 0.000 2.406 201 V HA 0.179 4.299 4.120 -0.001 0.000 0.272 201 V C 0.388 176.410 176.094 -0.119 0.000 1.043 201 V CA -0.334 61.927 62.300 -0.065 0.000 0.915 201 V CB 1.469 33.237 31.823 -0.091 0.000 0.988 201 V HN 0.940 nan 8.190 nan 0.000 0.466 202 D N 3.848 124.184 120.400 -0.108 0.000 2.741 202 D HA 0.173 4.813 4.640 -0.001 0.000 0.233 202 D C 0.370 176.593 176.300 -0.129 0.000 1.160 202 D CA -0.366 53.537 54.000 -0.160 0.000 1.003 202 D CB -0.265 40.479 40.800 -0.095 0.000 1.064 202 D HN 0.794 nan 8.370 nan 0.000 0.503 203 H N -0.713 118.341 119.070 -0.027 0.000 2.508 203 H HA 0.610 5.166 4.556 -0.000 0.000 0.358 203 H C -2.277 173.032 175.328 -0.033 0.000 1.212 203 H CA -2.029 54.002 56.048 -0.029 0.000 1.356 203 H CB -0.590 29.155 29.762 -0.029 0.000 1.525 203 H HN -0.008 nan 8.280 nan 0.000 0.578 204 P HA 0.177 nan 4.420 nan 0.000 0.272 204 P C -2.574 174.821 177.300 0.159 0.000 1.230 204 P CA -1.500 61.653 63.100 0.087 0.000 0.788 204 P CB -0.301 31.413 31.700 0.023 0.000 0.949 205 P HA 0.060 nan 4.420 nan 0.000 0.265 205 P C -0.334 176.933 177.300 -0.054 0.000 1.193 205 P CA 0.322 63.434 63.100 0.020 0.000 0.765 205 P CB 0.037 31.707 31.700 -0.049 0.000 0.823 206 A N 3.172 125.943 122.820 -0.081 0.000 2.488 206 A HA 0.470 4.790 4.320 -0.001 0.000 0.249 206 A C 0.619 177.947 177.584 -0.425 0.000 1.083 206 A CA 0.375 52.227 52.037 -0.307 0.000 0.768 206 A CB -0.506 18.352 19.000 -0.238 0.000 1.017 206 A HN 0.609 nan 8.150 nan 0.000 0.496 207 T N -0.518 113.648 114.554 -0.647 0.000 2.907 207 T HA 0.816 5.166 4.350 -0.001 0.000 0.292 207 T C -0.658 173.510 174.700 -0.886 0.000 1.043 207 T CA -0.557 61.221 62.100 -0.536 0.000 1.003 207 T CB 1.083 69.787 68.868 -0.273 0.000 1.084 207 T HN 0.402 nan 8.240 nan 0.000 0.483 208 F N 0.536 120.409 119.950 -0.130 0.000 2.613 208 F HA 0.644 5.170 4.527 -0.001 0.000 0.310 208 F C -2.120 173.555 175.800 -0.209 0.000 1.085 208 F CA -1.948 55.946 58.000 -0.178 0.000 0.945 208 F CB 1.277 40.164 39.000 -0.188 0.000 1.298 208 F HN 0.521 nan 8.300 nan 0.000 0.455 209 P HA 0.204 nan 4.420 nan 0.000 0.273 209 P C -2.433 174.710 177.300 -0.262 0.000 1.250 209 P CA -1.317 61.624 63.100 -0.264 0.000 0.793 209 P CB 0.084 31.442 31.700 -0.571 0.000 1.011 210 P HA 0.091 nan 4.420 nan 0.000 0.258 210 P C -0.876 176.488 177.300 0.107 0.000 1.559 210 P CA 0.257 63.364 63.100 0.012 0.000 0.855 210 P CB -0.810 30.937 31.700 0.079 0.000 1.594 211 Y N -3.163 117.142 120.300 0.009 0.000 2.670 211 Y HA 0.708 5.259 4.550 0.002 0.000 0.334 211 Y C -1.018 174.855 175.900 -0.044 0.000 1.185 211 Y CA -1.513 56.584 58.100 -0.004 0.000 1.053 211 Y CB 0.548 39.009 38.460 0.002 0.000 1.298 211 Y HN -0.312 nan 8.280 nan 0.000 0.459 212 D N 0.690 121.175 120.400 0.143 0.000 2.433 212 D HA 0.618 5.257 4.640 -0.001 0.000 0.236 212 D C -1.302 174.975 176.300 -0.037 0.000 1.026 212 D CA -0.451 53.505 54.000 -0.072 0.000 0.884 212 D CB 3.092 43.816 40.800 -0.126 0.000 1.384 212 D HN 0.436 nan 8.370 nan 0.000 0.477 213 V N 1.895 121.630 119.914 -0.298 0.000 2.588 213 V HA 0.495 4.614 4.120 -0.001 0.000 0.304 213 V C -0.966 174.789 176.094 -0.565 0.000 1.042 213 V CA -0.686 61.484 62.300 -0.217 0.000 0.877 213 V CB 1.477 33.270 31.823 -0.050 0.000 0.996 213 V HN 0.374 nan 8.190 nan 0.000 0.425 214 F N 3.171 123.139 119.950 0.031 0.000 2.556 214 F HA 0.699 5.224 4.527 -0.002 0.000 0.314 214 F C -1.824 173.981 175.800 0.008 0.000 1.106 214 F CA -2.058 55.950 58.000 0.013 0.000 0.911 214 F CB 1.174 40.188 39.000 0.024 0.000 1.190 214 F HN 0.355 nan 8.300 nan 0.000 0.448 215 P HA 0.152 nan 4.420 nan 0.000 0.269 215 P C -0.581 176.712 177.300 -0.011 0.000 1.209 215 P CA -0.438 62.740 63.100 0.131 0.000 0.776 215 P CB 0.752 32.489 31.700 0.062 0.000 0.876 216 V N 1.956 121.832 119.914 -0.063 0.000 2.617 216 V HA -0.060 4.059 4.120 -0.001 0.000 0.304 216 V C 0.124 176.071 176.094 -0.246 0.000 1.040 216 V CA 0.109 62.267 62.300 -0.236 0.000 1.149 216 V CB 0.169 31.826 31.823 -0.276 0.000 0.914 216 V HN 0.611 nan 8.190 nan 0.000 0.487 217 D N 8.043 128.317 120.400 -0.210 0.000 2.365 217 D HA 0.367 5.006 4.640 -0.001 0.000 0.237 217 D C -1.636 174.546 176.300 -0.197 0.000 1.190 217 D CA -2.122 51.781 54.000 -0.161 0.000 0.867 217 D CB 1.748 42.496 40.800 -0.087 0.000 1.050 217 D HN 0.365 nan 8.370 nan 0.000 0.491 218 P HA -0.065 nan 4.420 nan 0.000 0.222 218 P C 0.919 178.209 177.300 -0.017 0.000 1.147 218 P CA 0.803 63.791 63.100 -0.185 0.000 0.790 218 P CB 0.192 31.829 31.700 -0.106 0.000 0.780 219 A N 0.007 122.809 122.820 -0.030 0.000 2.015 219 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 219 A C 2.166 179.749 177.584 -0.002 0.000 1.163 219 A CA 1.091 53.122 52.037 -0.010 0.000 0.646 219 A CB -0.899 18.089 19.000 -0.020 0.000 0.806 219 A HN 0.105 nan 8.150 nan 0.000 0.448 220 R N -0.540 119.968 120.500 0.014 0.000 2.235 220 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 220 R C -0.132 176.251 176.300 0.138 0.000 1.059 220 R CA 0.794 56.927 56.100 0.055 0.000 0.997 220 R CB -0.183 30.186 30.300 0.114 0.000 0.884 220 R HN 0.346 nan 8.270 nan 0.000 0.462 221 T N 2.506 117.160 114.554 0.166 0.000 2.837 221 T HA 0.257 4.606 4.350 -0.001 0.000 0.285 221 T C -2.417 172.339 174.700 0.092 0.000 0.984 221 T CA -1.609 60.621 62.100 0.217 0.000 1.049 221 T CB 1.746 70.845 68.868 0.385 0.000 0.947 221 T HN -0.127 nan 8.240 nan 0.000 0.472 222 P HA 0.109 nan 4.420 nan 0.000 0.264 222 P C 0.559 177.875 177.300 0.027 0.000 1.183 222 P CA -0.081 62.913 63.100 -0.175 0.000 0.763 222 P CB 0.366 31.681 31.700 -0.642 0.000 0.807 223 A N 6.196 129.041 122.820 0.043 0.000 1.917 223 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 223 A C -0.399 177.348 177.584 0.271 0.000 1.182 223 A CA 1.849 53.977 52.037 0.151 0.000 0.633 223 A CB -2.422 16.640 19.000 0.104 0.000 0.819 223 A HN 0.516 nan 8.150 nan 0.000 0.448 224 P HA 0.125 nan 4.420 nan 0.000 0.226 224 P C 1.066 178.502 177.300 0.227 0.000 1.153 224 P CA 1.447 64.664 63.100 0.195 0.000 0.777 224 P CB -0.014 31.627 31.700 -0.099 0.000 0.794 225 G N -1.491 107.401 108.800 0.153 0.000 2.213 225 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.236 225 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.236 225 G C 0.432 175.330 174.900 -0.002 0.000 0.991 225 G CA 0.269 45.269 45.100 -0.167 0.000 0.629 225 G HN 0.538 nan 8.290 nan 0.000 0.517 226 T N -0.298 114.342 114.554 0.145 0.000 2.913 226 T HA 0.651 5.000 4.350 -0.001 0.000 0.297 226 T C 1.466 176.336 174.700 0.285 0.000 1.029 226 T CA -0.061 62.194 62.100 0.257 0.000 1.104 226 T CB 1.713 70.777 68.868 0.326 0.000 0.964 226 T HN 0.281 nan 8.240 nan 0.000 0.532 227 L N 1.115 122.504 121.223 0.277 0.000 2.585 227 L HA 0.242 4.582 4.340 -0.001 0.000 0.226 227 L C 0.986 178.013 176.870 0.262 0.000 1.113 227 L CA -0.171 54.803 54.840 0.224 0.000 0.876 227 L CB -0.100 42.066 42.059 0.177 0.000 1.072 227 L HN 0.949 nan 8.230 nan 0.000 0.468 228 S N -2.475 113.389 115.700 0.273 0.000 2.596 228 S HA 0.345 4.814 4.470 -0.001 0.000 0.270 228 S C -0.638 173.937 174.600 -0.042 0.000 1.155 228 S CA -0.700 57.581 58.200 0.135 0.000 0.827 228 S CB 1.964 65.198 63.200 0.057 0.000 1.130 228 S HN -0.067 nan 8.310 nan 0.000 0.467 229 S N 0.229 115.806 115.700 -0.205 0.000 2.523 229 S HA 0.565 5.035 4.470 -0.001 0.000 0.275 229 S C 0.784 175.319 174.600 -0.109 0.000 1.281 229 S CA -0.131 57.914 58.200 -0.258 0.000 1.050 229 S CB 0.500 63.527 63.200 -0.288 0.000 0.937 229 S HN 1.437 nan 8.310 nan 0.000 0.492 230 A N 4.629 127.370 122.820 -0.132 0.000 2.415 230 A HA 0.247 4.566 4.320 -0.001 0.000 0.248 230 A C 1.724 179.208 177.584 -0.167 0.000 1.299 230 A CA -0.058 51.897 52.037 -0.136 0.000 0.899 230 A CB -0.341 18.517 19.000 -0.236 0.000 0.997 230 A HN 0.955 nan 8.150 nan 0.000 0.506 231 K N 0.534 120.848 120.400 -0.144 0.000 2.063 231 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 231 K C 1.649 178.195 176.600 -0.091 0.000 1.048 231 K CA 2.074 58.289 56.287 -0.120 0.000 0.928 231 K CB -0.201 32.241 32.500 -0.097 0.000 0.713 231 K HN 0.504 nan 8.250 nan 0.000 0.442 232 T N -1.863 112.647 114.554 -0.074 0.000 3.144 232 T HA 0.369 4.718 4.350 -0.001 0.000 0.249 232 T C 0.455 175.111 174.700 -0.072 0.000 1.089 232 T CA -0.084 61.977 62.100 -0.064 0.000 0.989 232 T CB 0.107 68.944 68.868 -0.052 0.000 0.992 232 T HN 0.270 nan 8.240 nan 0.000 0.540 233 A N 1.865 124.639 122.820 -0.077 0.000 2.520 233 A HA 0.549 4.869 4.320 -0.001 0.000 0.235 233 A C 0.685 178.231 177.584 -0.064 0.000 1.065 233 A CA -0.065 51.930 52.037 -0.069 0.000 0.764 233 A CB -0.034 18.927 19.000 -0.065 0.000 1.002 233 A HN 1.000 nan 8.150 nan 0.000 0.502 234 S N 0.814 116.479 115.700 -0.059 0.000 2.579 234 S HA 0.505 4.975 4.470 -0.001 0.000 0.272 234 S C 0.576 175.148 174.600 -0.047 0.000 1.141 234 S CA -0.245 57.925 58.200 -0.050 0.000 0.843 234 S CB 1.381 64.552 63.200 -0.048 0.000 1.122 234 S HN 0.917 nan 8.310 nan 0.000 0.468 235 R N 0.778 121.253 120.500 -0.041 0.000 2.103 235 R HA -0.158 4.182 4.340 -0.001 0.000 0.242 235 R C 1.327 177.601 176.300 -0.044 0.000 1.142 235 R CA 2.369 58.442 56.100 -0.044 0.000 0.960 235 R CB -0.478 29.799 30.300 -0.038 0.000 0.858 235 R HN 0.801 nan 8.270 nan 0.000 0.439 236 E N 0.322 120.499 120.200 -0.038 0.000 2.072 236 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 236 E C 1.883 178.463 176.600 -0.033 0.000 0.985 236 E CA 1.428 57.808 56.400 -0.032 0.000 0.801 236 E CB 0.061 29.745 29.700 -0.027 0.000 0.750 236 E HN 0.337 nan 8.360 nan 0.000 0.452 237 K N -0.226 120.148 120.400 -0.044 0.000 2.063 237 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 237 K C 2.206 178.779 176.600 -0.045 0.000 1.048 237 K CA 1.267 57.526 56.287 -0.048 0.000 0.928 237 K CB -0.411 32.041 32.500 -0.079 0.000 0.713 237 K HN 0.237 nan 8.250 nan 0.000 0.442 238 G N 1.251 110.014 108.800 -0.061 0.000 2.418 238 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 238 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 238 G C 1.177 176.040 174.900 -0.061 0.000 1.158 238 G CA 0.712 45.764 45.100 -0.080 0.000 0.771 238 G HN 0.328 nan 8.290 nan 0.000 0.545 239 E N -0.448 119.724 120.200 -0.047 0.000 2.110 239 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 239 E C 2.354 178.946 176.600 -0.013 0.000 0.988 239 E CA 0.665 57.044 56.400 -0.036 0.000 0.804 239 E CB -0.136 29.545 29.700 -0.032 0.000 0.745 239 E HN 0.345 nan 8.360 nan 0.000 0.458 240 L N 0.999 122.222 121.223 -0.000 0.000 2.027 240 L HA -0.118 4.221 4.340 -0.001 0.000 0.206 240 L C 2.012 178.917 176.870 0.058 0.000 1.074 240 L CA 1.444 56.302 54.840 0.029 0.000 0.745 240 L CB -0.264 41.816 42.059 0.035 0.000 0.898 240 L HN 0.100 nan 8.230 nan 0.000 0.433 241 I N -1.036 119.567 120.570 0.056 0.000 2.163 241 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 241 I C 2.367 178.539 176.117 0.092 0.000 1.085 241 I CA 1.316 62.679 61.300 0.105 0.000 1.347 241 I CB -0.415 37.578 38.000 -0.011 0.000 1.044 241 I HN 0.324 nan 8.210 nan 0.000 0.408 242 L N 0.603 121.840 121.223 0.022 0.000 2.017 242 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 242 L C 2.500 179.381 176.870 0.019 0.000 1.073 242 L CA 1.910 56.754 54.840 0.006 0.000 0.745 242 L CB -0.712 41.324 42.059 -0.039 0.000 0.894 242 L HN 0.185 nan 8.230 nan 0.000 0.432 243 E N -0.753 119.460 120.200 0.021 0.000 2.077 243 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 243 E C 2.240 178.868 176.600 0.047 0.000 0.989 243 E CA 1.641 58.055 56.400 0.023 0.000 0.800 243 E CB -0.329 29.384 29.700 0.020 0.000 0.746 243 E HN 0.421 nan 8.360 nan 0.000 0.452 244 V N 0.798 120.761 119.914 0.081 0.000 2.307 244 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 244 V C 2.570 178.746 176.094 0.136 0.000 1.045 244 V CA 1.442 63.813 62.300 0.118 0.000 1.024 244 V CB -0.471 31.447 31.823 0.158 0.000 0.651 244 V HN 0.346 nan 8.190 nan 0.000 0.449 245 C N -0.636 118.753 119.300 0.147 0.000 2.432 245 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 245 C C 2.761 177.738 174.990 -0.022 0.000 1.249 245 C CA 0.956 60.050 59.018 0.128 0.000 1.725 245 C CB -0.753 27.106 27.740 0.199 0.000 2.028 245 C HN 0.436 nan 8.230 nan 0.000 0.477 246 V N 0.505 120.408 119.914 -0.018 0.000 2.343 246 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 246 V C 2.494 178.552 176.094 -0.060 0.000 1.051 246 V CA 2.260 64.523 62.300 -0.061 0.000 1.036 246 V CB -0.828 30.969 31.823 -0.043 0.000 0.654 246 V HN 0.520 nan 8.190 nan 0.000 0.451 247 Q N 0.870 120.661 119.800 -0.014 0.000 2.050 247 Q HA -0.099 4.241 4.340 -0.001 0.000 0.202 247 Q C 2.197 178.202 176.000 0.008 0.000 0.980 247 Q CA 2.271 58.076 55.803 0.002 0.000 0.840 247 Q CB -0.999 27.757 28.738 0.029 0.000 0.898 247 Q HN 0.546 nan 8.270 nan 0.000 0.424 248 G N 0.202 109.030 108.800 0.046 0.000 2.418 248 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 248 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 248 G C 1.438 176.304 174.900 -0.057 0.000 1.158 248 G CA 0.975 46.169 45.100 0.156 0.000 0.771 248 G HN 0.415 nan 8.290 nan 0.000 0.545 249 I N 1.160 121.453 120.570 -0.462 0.000 2.286 249 I HA -0.051 4.118 4.170 -0.001 0.000 0.245 249 I C 3.255 179.230 176.117 -0.236 0.000 1.104 249 I CA 0.763 61.672 61.300 -0.653 0.000 1.397 249 I CB -0.155 37.429 38.000 -0.693 0.000 1.072 249 I HN 0.224 nan 8.210 nan 0.000 0.417 250 A N 0.673 123.407 122.820 -0.144 0.000 1.908 250 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 250 A C 1.939 179.505 177.584 -0.030 0.000 1.181 250 A CA 2.141 54.137 52.037 -0.068 0.000 0.627 250 A CB -0.581 18.388 19.000 -0.051 0.000 0.818 250 A HN 0.336 nan 8.150 nan 0.000 0.445 251 D N -0.026 120.368 120.400 -0.010 0.000 2.117 251 D HA -0.026 4.614 4.640 -0.001 0.000 0.198 251 D C 2.248 178.565 176.300 0.029 0.000 0.982 251 D CA 1.526 55.538 54.000 0.020 0.000 0.828 251 D CB -0.471 40.356 40.800 0.046 0.000 0.967 251 D HN 0.422 nan 8.370 nan 0.000 0.464 252 A N 0.602 123.455 122.820 0.055 0.000 1.933 252 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 252 A C 2.358 179.935 177.584 -0.010 0.000 1.175 252 A CA 0.838 52.917 52.037 0.070 0.000 0.628 252 A CB -0.641 18.492 19.000 0.222 0.000 0.814 252 A HN 0.190 nan 8.150 nan 0.000 0.444 253 I N -1.083 119.480 120.570 -0.013 0.000 2.252 253 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 253 I C 2.695 178.833 176.117 0.034 0.000 1.102 253 I CA 1.144 62.452 61.300 0.013 0.000 1.385 253 I CB -0.280 37.764 38.000 0.072 0.000 1.064 253 I HN 0.249 nan 8.210 nan 0.000 0.414 254 R N 0.395 120.910 120.500 0.025 0.000 2.120 254 R HA -0.212 4.127 4.340 -0.001 0.000 0.234 254 R C 2.192 178.495 176.300 0.004 0.000 1.123 254 R CA 1.353 57.470 56.100 0.028 0.000 0.975 254 R CB -0.226 30.083 30.300 0.015 0.000 0.866 254 R HN 0.251 nan 8.270 nan 0.000 0.446 255 E N 0.927 121.114 120.200 -0.022 0.000 2.047 255 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 255 E C 1.545 178.089 176.600 -0.094 0.000 0.987 255 E CA 1.404 57.779 56.400 -0.043 0.000 0.799 255 E CB 0.112 29.790 29.700 -0.036 0.000 0.752 255 E HN 0.147 nan 8.360 nan 0.000 0.449 256 E N -0.909 119.175 120.200 -0.194 0.000 2.230 256 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 256 E C -0.121 176.208 176.600 -0.451 0.000 0.987 256 E CA 0.467 56.626 56.400 -0.403 0.000 0.841 256 E CB 0.143 29.444 29.700 -0.665 0.000 0.783 256 E HN 0.228 nan 8.360 nan 0.000 0.481 257 F N 1.492 121.427 119.950 -0.026 0.000 2.584 257 F HA 0.291 4.818 4.527 -0.001 0.000 0.328 257 F C -2.213 173.565 175.800 -0.036 0.000 1.407 257 F CA -3.338 54.639 58.000 -0.039 0.000 1.145 257 F CB 0.852 39.822 39.000 -0.051 0.000 1.440 257 F HN -0.220 nan 8.300 nan 0.000 0.580 258 P HA 0.218 nan 4.420 nan 0.000 0.271 258 P C -2.143 175.186 177.300 0.048 0.000 1.218 258 P CA -0.865 62.270 63.100 0.059 0.000 0.780 258 P CB 0.431 32.149 31.700 0.030 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.104 63.100 0.007 0.000 0.800 259 P CB 0.000 31.700 31.700 -0.000 0.000 0.726