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 1sqp_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 2 D N 0.693 121.114 120.400 0.036 0.000 2.318 2 D HA 0.095 4.735 4.640 -0.000 0.000 0.294 2 D C 0.874 177.180 176.300 0.010 0.000 1.091 2 D CA 0.133 54.149 54.000 0.026 0.000 0.883 2 D CB -0.550 40.262 40.800 0.021 0.000 1.545 2 D HN 0.734 nan 8.370 nan 0.000 0.513 3 L N 0.468 121.697 121.223 0.010 0.000 2.525 3 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 3 L C 0.192 177.048 176.870 -0.024 0.000 1.218 3 L CA 0.078 54.917 54.840 -0.001 0.000 0.878 3 L CB 0.393 42.456 42.059 0.007 0.000 1.127 3 L HN -0.141 nan 8.230 nan 0.000 0.492 4 E N 2.106 122.276 120.200 -0.051 0.000 2.281 4 E HA 0.736 5.086 4.350 -0.000 0.000 0.257 4 E C -1.372 175.135 176.600 -0.155 0.000 0.971 4 E CA -1.120 55.204 56.400 -0.127 0.000 0.839 4 E CB 2.241 31.819 29.700 -0.203 0.000 1.238 4 E HN 0.657 nan 8.360 nan 0.000 0.412 5 L N 0.637 121.714 121.223 -0.244 0.000 2.431 5 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 5 L C -1.495 175.237 176.870 -0.230 0.000 0.978 5 L CA -0.480 54.233 54.840 -0.211 0.000 0.822 5 L CB 1.760 43.665 42.059 -0.258 0.000 1.310 5 L HN 0.516 nan 8.230 nan 0.000 0.409 6 H N 3.340 122.496 119.070 0.142 0.000 2.479 6 H HA 0.493 5.049 4.556 -0.000 0.000 0.335 6 H C -2.331 173.256 175.328 0.433 0.000 1.142 6 H CA -1.549 54.653 56.048 0.257 0.000 1.234 6 H CB 1.484 31.333 29.762 0.145 0.000 1.503 6 H HN 0.531 nan 8.280 nan 0.000 0.510 7 P HA 0.001 nan 4.420 nan 0.000 0.267 7 P C -2.115 175.324 177.300 0.232 0.000 1.200 7 P CA -0.815 62.483 63.100 0.329 0.000 0.772 7 P CB 0.398 32.269 31.700 0.286 0.000 0.855 8 P HA 0.077 nan 4.420 nan 0.000 0.224 8 P C -0.153 177.096 177.300 -0.085 0.000 1.190 8 P CA 0.371 63.430 63.100 -0.069 0.000 0.644 8 P CB 0.193 31.701 31.700 -0.319 0.000 0.895 9 S N -2.352 113.191 115.700 -0.260 0.000 2.828 9 S HA 0.271 4.741 4.470 -0.000 0.000 0.149 9 S C -1.479 172.944 174.600 -0.295 0.000 0.924 9 S CA -0.443 57.673 58.200 -0.139 0.000 1.044 9 S CB -1.130 62.027 63.200 -0.072 0.000 1.595 9 S HN 0.059 nan 8.310 nan 0.000 0.454 10 Y N 2.969 123.081 120.300 -0.313 0.000 2.526 10 Y HA 0.251 4.801 4.550 -0.000 0.000 0.330 10 Y C -1.736 173.691 175.900 -0.790 0.000 1.156 10 Y CA -1.356 56.342 58.100 -0.670 0.000 1.419 10 Y CB 0.349 38.122 38.460 -1.145 0.000 1.250 10 Y HN 0.314 nan 8.280 nan 0.000 0.540 11 P HA -0.011 nan 4.420 nan 0.000 0.237 11 P C -1.072 176.086 177.300 -0.236 0.000 1.788 11 P CA -0.439 62.505 63.100 -0.259 0.000 1.061 11 P CB -0.515 31.087 31.700 -0.164 0.000 1.967 12 W N 0.730 121.934 121.300 -0.161 0.000 2.187 12 W HA 0.064 4.724 4.660 -0.000 0.000 0.348 12 W C 1.924 178.329 176.519 -0.189 0.000 1.282 12 W CA -0.070 57.133 57.345 -0.237 0.000 1.271 12 W CB -0.362 28.787 29.460 -0.518 0.000 1.170 12 W HN 0.147 nan 8.180 nan 0.000 0.583 13 S N 0.648 116.461 115.700 0.190 0.000 2.603 13 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 13 S C 1.132 175.858 174.600 0.210 0.000 0.972 13 S CA 1.035 59.334 58.200 0.165 0.000 0.935 13 S CB -0.580 62.723 63.200 0.172 0.000 0.769 13 S HN 0.590 nan 8.310 nan 0.000 0.536 14 H N -2.215 116.965 119.070 0.184 0.000 3.643 14 H HA 0.354 4.910 4.556 -0.000 0.000 0.256 14 H C 1.462 176.934 175.328 0.241 0.000 1.107 14 H CA -0.374 55.799 56.048 0.208 0.000 1.175 14 H CB -0.216 29.588 29.762 0.070 0.000 1.519 14 H HN 0.170 nan 8.280 nan 0.000 0.565 15 R N 1.850 122.253 120.500 -0.161 0.000 2.313 15 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 15 R C 0.603 176.935 176.300 0.053 0.000 0.958 15 R CA 0.427 56.531 56.100 0.006 0.000 1.047 15 R CB 0.157 30.486 30.300 0.048 0.000 0.955 15 R HN 0.252 nan 8.270 nan 0.000 0.481 16 G N 0.457 109.291 108.800 0.056 0.000 2.554 16 G HA2 0.015 3.975 3.960 -0.000 0.000 0.238 16 G HA3 0.015 3.975 3.960 -0.000 0.000 0.238 16 G C 0.898 175.826 174.900 0.047 0.000 1.259 16 G CA -0.524 44.605 45.100 0.048 0.000 0.843 16 G HN 0.237 nan 8.290 nan 0.000 0.582 17 L N 0.338 121.577 121.223 0.028 0.000 2.721 17 L HA 0.154 4.494 4.340 -0.000 0.000 0.241 17 L C 1.496 178.370 176.870 0.007 0.000 1.168 17 L CA 0.457 55.306 54.840 0.015 0.000 0.866 17 L CB -0.537 41.526 42.059 0.007 0.000 0.996 17 L HN 0.435 nan 8.230 nan 0.000 0.451 18 L N -2.819 118.413 121.223 0.016 0.000 4.914 18 L HA 0.196 4.536 4.340 -0.000 0.000 0.494 18 L C 0.169 177.055 176.870 0.027 0.000 0.929 18 L CA 0.108 54.952 54.840 0.006 0.000 1.912 18 L CB 0.581 42.644 42.059 0.008 0.000 1.710 18 L HN -0.034 nan 8.230 nan 0.000 0.601 19 S N 0.007 115.748 115.700 0.067 0.000 2.554 19 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 19 S C 0.270 175.004 174.600 0.224 0.000 1.242 19 S CA -0.011 58.261 58.200 0.120 0.000 1.051 19 S CB 1.504 64.775 63.200 0.118 0.000 0.986 19 S HN 0.381 nan 8.310 nan 0.000 0.502 20 S N 2.830 118.668 115.700 0.232 0.000 2.634 20 S HA 0.483 4.953 4.470 -0.000 0.000 0.261 20 S C 0.019 174.829 174.600 0.349 0.000 1.271 20 S CA -0.775 57.630 58.200 0.341 0.000 0.985 20 S CB -0.050 63.304 63.200 0.256 0.000 0.968 20 S HN 0.503 nan 8.310 nan 0.000 0.568 21 L N 1.292 122.653 121.223 0.229 0.000 2.439 21 L HA 0.241 4.581 4.340 -0.000 0.000 0.269 21 L C 0.533 177.436 176.870 0.054 0.000 1.179 21 L CA -0.201 54.608 54.840 -0.052 0.000 0.828 21 L CB 0.173 42.010 42.059 -0.370 0.000 1.106 21 L HN 0.706 nan 8.230 nan 0.000 0.467 22 D N 1.042 121.457 120.400 0.025 0.000 2.359 22 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 22 D C 1.150 177.425 176.300 -0.041 0.000 1.264 22 D CA 0.231 54.264 54.000 0.054 0.000 0.911 22 D CB 0.429 41.271 40.800 0.069 0.000 1.056 22 D HN 0.399 nan 8.370 nan 0.000 0.499 23 H N 1.982 121.014 119.070 -0.063 0.000 2.457 23 H HA -0.070 4.486 4.556 -0.000 0.000 0.294 23 H C 1.238 176.485 175.328 -0.135 0.000 1.064 23 H CA 1.328 57.307 56.048 -0.115 0.000 1.330 23 H CB 0.455 30.154 29.762 -0.105 0.000 1.395 23 H HN 0.425 nan 8.280 nan 0.000 0.541 24 T N -0.122 114.430 114.554 -0.004 0.000 2.867 24 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 24 T C 2.279 176.917 174.700 -0.103 0.000 1.057 24 T CA 1.335 63.396 62.100 -0.065 0.000 1.136 24 T CB -0.153 68.687 68.868 -0.046 0.000 0.874 24 T HN 0.404 nan 8.240 nan 0.000 0.466 25 S N 0.607 116.256 115.700 -0.086 0.000 2.503 25 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 25 S C 1.952 176.520 174.600 -0.053 0.000 0.999 25 S CA -0.232 57.915 58.200 -0.090 0.000 0.914 25 S CB -0.625 62.548 63.200 -0.046 0.000 0.782 25 S HN 0.448 nan 8.310 nan 0.000 0.520 26 I N 1.600 122.116 120.570 -0.089 0.000 2.252 26 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 26 I C 2.974 179.135 176.117 0.074 0.000 1.102 26 I CA 1.164 62.444 61.300 -0.033 0.000 1.385 26 I CB -0.303 37.493 38.000 -0.340 0.000 1.064 26 I HN 0.261 nan 8.210 nan 0.000 0.414 27 R N 1.100 121.556 120.500 -0.073 0.000 2.082 27 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 27 R C 2.562 178.909 176.300 0.077 0.000 1.136 27 R CA 1.756 57.802 56.100 -0.089 0.000 0.935 27 R CB -0.137 29.989 30.300 -0.290 0.000 0.842 27 R HN 0.260 nan 8.270 nan 0.000 0.430 28 R N -0.973 119.512 120.500 -0.025 0.000 2.091 28 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 28 R C 2.348 178.705 176.300 0.094 0.000 1.136 28 R CA 1.341 57.412 56.100 -0.048 0.000 0.959 28 R CB -0.538 29.424 30.300 -0.563 0.000 0.856 28 R HN 0.398 nan 8.270 nan 0.000 0.437 29 G N 0.725 109.556 108.800 0.052 0.000 2.443 29 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 29 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 29 G C 1.212 175.954 174.900 -0.262 0.000 1.131 29 G CA 0.190 45.325 45.100 0.060 0.000 0.775 29 G HN 0.301 nan 8.290 nan 0.000 0.547 30 F N 1.410 121.031 119.950 -0.549 0.000 2.134 30 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 30 F C 2.749 178.353 175.800 -0.327 0.000 1.097 30 F CA 1.931 59.423 58.000 -0.847 0.000 1.264 30 F CB -0.295 38.520 39.000 -0.309 0.000 1.001 30 F HN 0.209 nan 8.300 nan 0.000 0.479 31 Q N 0.093 119.692 119.800 -0.335 0.000 2.084 31 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 31 Q C 2.161 177.984 176.000 -0.295 0.000 0.978 31 Q CA 2.139 57.746 55.803 -0.327 0.000 0.844 31 Q CB -0.388 28.368 28.738 0.031 0.000 0.898 31 Q HN 0.408 nan 8.270 nan 0.000 0.426 32 V N -0.106 119.730 119.914 -0.131 0.000 2.867 32 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 32 V C 1.577 177.588 176.094 -0.138 0.000 1.099 32 V CA 1.513 63.762 62.300 -0.086 0.000 1.122 32 V CB -0.683 31.177 31.823 0.061 0.000 0.708 32 V HN 0.393 nan 8.190 nan 0.000 0.490 33 Y N 1.753 121.839 120.300 -0.356 0.000 2.389 33 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 33 Y C 2.420 178.078 175.900 -0.404 0.000 1.117 33 Y CA 1.557 59.462 58.100 -0.325 0.000 1.195 33 Y CB -0.060 38.210 38.460 -0.316 0.000 1.076 33 Y HN 0.198 nan 8.280 nan 0.000 0.548 34 K N 0.790 120.719 120.400 -0.786 0.000 2.032 34 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 34 K C 1.675 177.944 176.600 -0.550 0.000 1.048 34 K CA 2.301 58.096 56.287 -0.820 0.000 0.927 34 K CB -0.324 31.551 32.500 -1.042 0.000 0.712 34 K HN 0.482 nan 8.250 nan 0.000 0.441 35 Q N -0.443 119.107 119.800 -0.416 0.000 2.171 35 Q HA 0.136 4.476 4.340 -0.000 0.000 0.218 35 Q C 0.746 176.593 176.000 -0.254 0.000 0.822 35 Q CA 0.124 55.751 55.803 -0.293 0.000 0.987 35 Q CB 0.872 29.479 28.738 -0.220 0.000 1.144 35 Q HN 0.212 nan 8.270 nan 0.000 0.494 36 V N 0.036 119.776 119.914 -0.289 0.000 3.097 36 V HA -0.017 4.103 4.120 -0.000 0.000 0.223 36 V C 1.804 177.783 176.094 -0.191 0.000 1.199 36 V CA 1.032 63.202 62.300 -0.216 0.000 1.260 36 V CB 0.016 31.718 31.823 -0.203 0.000 1.155 36 V HN 0.474 nan 8.190 nan 0.000 0.509 37 C N 0.561 119.730 119.300 -0.217 0.000 2.673 37 C HA 0.201 4.661 4.460 -0.000 0.000 0.274 37 C C 2.531 177.357 174.990 -0.274 0.000 1.276 37 C CA -0.048 58.919 59.018 -0.085 0.000 1.701 37 C CB -1.497 26.303 27.740 0.100 0.000 1.836 37 C HN 0.493 nan 8.230 nan 0.000 0.596 38 S N 2.041 117.368 115.700 -0.621 0.000 2.522 38 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 38 S C 1.887 176.339 174.600 -0.246 0.000 0.986 38 S CA 1.302 59.123 58.200 -0.632 0.000 0.929 38 S CB -0.229 62.565 63.200 -0.677 0.000 0.769 38 S HN 0.874 nan 8.310 nan 0.000 0.529 39 S N -0.374 115.217 115.700 -0.182 0.000 2.575 39 S HA 0.109 4.579 4.470 -0.000 0.000 0.215 39 S C 1.047 175.575 174.600 -0.120 0.000 0.966 39 S CA -0.043 58.066 58.200 -0.152 0.000 0.911 39 S CB -0.299 62.820 63.200 -0.134 0.000 0.780 39 S HN 0.612 nan 8.310 nan 0.000 0.514 40 C N 0.696 119.979 119.300 -0.027 0.000 3.865 40 C HA 0.422 4.882 4.460 -0.000 0.000 0.297 40 C C -0.154 174.813 174.990 -0.038 0.000 1.758 40 C CA -0.627 58.420 59.018 0.048 0.000 1.778 40 C CB -0.952 26.779 27.740 -0.016 0.000 3.158 40 C HN 0.508 nan 8.230 nan 0.000 0.598 41 H N 1.975 121.146 119.070 0.169 0.000 2.823 41 H HA 0.375 4.931 4.556 -0.000 0.000 0.332 41 H C -0.264 175.242 175.328 0.296 0.000 0.980 41 H CA 0.234 56.426 56.048 0.238 0.000 1.286 41 H CB 2.153 32.077 29.762 0.270 0.000 1.541 41 H HN 0.363 nan 8.280 nan 0.000 0.521 42 S N 3.071 118.972 115.700 0.335 0.000 2.576 42 S HA 0.262 4.732 4.470 -0.000 0.000 0.276 42 S C 0.753 175.467 174.600 0.190 0.000 1.339 42 S CA -0.607 57.735 58.200 0.237 0.000 1.039 42 S CB 1.193 64.469 63.200 0.127 0.000 0.902 42 S HN 0.619 nan 8.310 nan 0.000 0.516 43 M N 1.818 121.488 119.600 0.116 0.000 3.404 43 M HA 0.149 4.629 4.480 -0.000 0.000 0.398 43 M C -0.460 175.699 176.300 -0.235 0.000 1.599 43 M CA -0.212 55.064 55.300 -0.041 0.000 0.696 43 M CB 0.514 33.075 32.600 -0.067 0.000 1.427 43 M HN 0.681 nan 8.290 nan 0.000 0.502 44 D N 0.343 120.494 120.400 -0.415 0.000 2.254 44 D HA -0.202 4.438 4.640 -0.000 0.000 0.201 44 D C 0.952 176.449 176.300 -1.339 0.000 0.998 44 D CA 1.939 55.433 54.000 -0.843 0.000 0.885 44 D CB -0.057 40.217 40.800 -0.876 0.000 0.915 44 D HN 0.478 nan 8.370 nan 0.000 0.460 45 Y N -0.533 119.420 120.300 -0.577 0.000 2.457 45 Y HA 0.226 4.776 4.550 -0.000 0.000 0.263 45 Y C 0.507 176.154 175.900 -0.423 0.000 1.164 45 Y CA -0.243 57.544 58.100 -0.522 0.000 1.274 45 Y CB 0.446 38.662 38.460 -0.407 0.000 1.097 45 Y HN -0.270 nan 8.280 nan 0.000 0.523 46 V N 0.765 120.428 119.914 -0.419 0.000 2.384 46 V HA 0.765 4.885 4.120 -0.000 0.000 0.287 46 V C 0.232 175.869 176.094 -0.763 0.000 1.020 46 V CA -1.265 60.779 62.300 -0.425 0.000 0.850 46 V CB 0.752 32.269 31.823 -0.510 0.000 0.987 46 V HN 0.184 nan 8.190 nan 0.000 0.436 47 A N 3.211 125.819 122.820 -0.352 0.000 2.261 47 A HA 0.715 5.035 4.320 -0.000 0.000 0.323 47 A C 0.292 177.622 177.584 -0.424 0.000 1.107 47 A CA -0.350 51.446 52.037 -0.403 0.000 0.883 47 A CB 0.497 19.342 19.000 -0.258 0.000 1.251 47 A HN 0.742 nan 8.150 nan 0.000 0.502 48 Y N 0.150 120.466 120.300 0.026 0.000 2.242 48 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 48 Y C 2.605 178.536 175.900 0.052 0.000 1.137 48 Y CA 2.187 60.393 58.100 0.177 0.000 1.181 48 Y CB -0.229 38.349 38.460 0.197 0.000 0.989 48 Y HN 0.787 nan 8.280 nan 0.000 0.527 49 R N -0.522 120.031 120.500 0.089 0.000 2.159 49 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 49 R C 1.425 177.787 176.300 0.103 0.000 1.131 49 R CA 2.111 58.235 56.100 0.041 0.000 0.982 49 R CB -1.215 29.065 30.300 -0.033 0.000 0.868 49 R HN 0.466 nan 8.270 nan 0.000 0.453 50 H N 0.702 119.860 119.070 0.146 0.000 2.421 50 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 50 H C 1.875 177.416 175.328 0.355 0.000 1.087 50 H CA 1.250 57.445 56.048 0.244 0.000 1.330 50 H CB 0.004 29.893 29.762 0.212 0.000 1.388 50 H HN 0.108 nan 8.280 nan 0.000 0.526 51 L N 0.649 122.069 121.223 0.328 0.000 2.275 51 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 51 L C 0.499 177.437 176.870 0.113 0.000 1.119 51 L CA 0.030 54.943 54.840 0.121 0.000 0.790 51 L CB -0.007 42.074 42.059 0.037 0.000 0.919 51 L HN 0.007 nan 8.230 nan 0.000 0.443 52 V N 0.853 120.855 119.914 0.146 0.000 2.673 52 V HA 0.235 4.355 4.120 -0.000 0.000 0.303 52 V C 1.528 177.686 176.094 0.108 0.000 1.046 52 V CA 0.771 63.143 62.300 0.119 0.000 1.126 52 V CB 0.248 32.132 31.823 0.102 0.000 0.934 52 V HN 0.582 nan 8.190 nan 0.000 0.487 53 G N 3.091 111.936 108.800 0.075 0.000 2.328 53 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 53 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 53 G C 0.619 175.554 174.900 0.058 0.000 1.014 53 G CA 0.666 45.799 45.100 0.055 0.000 0.620 53 G HN 0.649 nan 8.290 nan 0.000 0.530 54 V N 0.580 120.531 119.914 0.061 0.000 2.326 54 V HA -0.047 4.073 4.120 -0.000 0.000 0.237 54 V C 2.901 179.001 176.094 0.012 0.000 1.044 54 V CA 2.488 64.811 62.300 0.038 0.000 1.035 54 V CB -0.587 31.110 31.823 -0.211 0.000 0.675 54 V HN 0.992 nan 8.190 nan 0.000 0.470 55 C N -2.779 116.437 119.300 -0.140 0.000 2.378 55 C HA 0.396 4.856 4.460 -0.000 0.000 0.389 55 C C 1.217 176.011 174.990 -0.327 0.000 1.394 55 C CA -0.588 58.279 59.018 -0.252 0.000 2.275 55 C CB -0.566 26.954 27.740 -0.366 0.000 2.567 55 C HN 0.382 nan 8.230 nan 0.000 0.556 56 Y N 2.620 122.870 120.300 -0.083 0.000 2.519 56 Y HA 0.530 5.080 4.550 -0.000 0.000 0.324 56 Y C 1.341 177.226 175.900 -0.025 0.000 1.214 56 Y CA 0.042 58.111 58.100 -0.051 0.000 1.260 56 Y CB 0.664 39.078 38.460 -0.076 0.000 1.311 56 Y HN 0.287 nan 8.280 nan 0.000 0.505 57 T N -3.258 111.393 114.554 0.161 0.000 2.852 57 T HA 0.188 4.538 4.350 -0.000 0.000 0.281 57 T C 1.013 175.769 174.700 0.093 0.000 0.993 57 T CA -0.518 61.638 62.100 0.094 0.000 0.933 57 T CB 0.876 69.782 68.868 0.063 0.000 1.187 57 T HN 0.775 nan 8.240 nan 0.000 0.559 58 E N 0.430 120.667 120.200 0.062 0.000 2.085 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 58 E C 1.446 178.071 176.600 0.041 0.000 0.994 58 E CA 1.905 58.335 56.400 0.050 0.000 0.801 58 E CB -0.226 29.496 29.700 0.037 0.000 0.743 58 E HN 0.764 nan 8.360 nan 0.000 0.453 59 D N 0.112 120.536 120.400 0.040 0.000 2.084 59 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 59 D C 1.751 178.067 176.300 0.026 0.000 0.985 59 D CA 1.045 55.062 54.000 0.029 0.000 0.826 59 D CB -0.219 40.599 40.800 0.030 0.000 0.978 59 D HN 0.154 nan 8.370 nan 0.000 0.456 60 E N 0.290 120.524 120.200 0.057 0.000 2.097 60 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 60 E C 2.088 178.648 176.600 -0.067 0.000 1.000 60 E CA 1.229 57.664 56.400 0.059 0.000 0.804 60 E CB -0.122 29.720 29.700 0.236 0.000 0.740 60 E HN 0.309 nan 8.360 nan 0.000 0.454 61 A N 0.901 123.698 122.820 -0.038 0.000 1.898 61 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 61 A C 2.013 179.573 177.584 -0.039 0.000 1.181 61 A CA 1.453 53.449 52.037 -0.069 0.000 0.620 61 A CB -0.304 18.713 19.000 0.029 0.000 0.819 61 A HN 0.051 nan 8.150 nan 0.000 0.442 62 K N -0.387 119.997 120.400 -0.027 0.000 2.057 62 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 62 K C 2.174 178.726 176.600 -0.080 0.000 1.049 62 K CA 1.100 57.358 56.287 -0.050 0.000 0.931 62 K CB -0.283 32.203 32.500 -0.024 0.000 0.714 62 K HN 0.399 nan 8.250 nan 0.000 0.440 63 A N 0.924 123.709 122.820 -0.059 0.000 1.933 63 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 63 A C 2.020 179.559 177.584 -0.074 0.000 1.175 63 A CA 1.238 53.242 52.037 -0.054 0.000 0.628 63 A CB -0.444 18.541 19.000 -0.026 0.000 0.814 63 A HN 0.280 nan 8.150 nan 0.000 0.444 64 L N -1.144 120.021 121.223 -0.097 0.000 2.179 64 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 64 L C 2.999 179.793 176.870 -0.127 0.000 1.096 64 L CA 0.742 55.547 54.840 -0.058 0.000 0.779 64 L CB -0.359 41.658 42.059 -0.069 0.000 0.922 64 L HN 0.416 nan 8.230 nan 0.000 0.443 65 A N 0.097 122.722 122.820 -0.325 0.000 1.873 65 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 65 A C 2.092 179.423 177.584 -0.421 0.000 1.186 65 A CA 1.461 53.028 52.037 -0.783 0.000 0.616 65 A CB -0.411 18.180 19.000 -0.681 0.000 0.823 65 A HN 0.381 nan 8.150 nan 0.000 0.442 66 E N -0.144 119.922 120.200 -0.223 0.000 2.401 66 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 66 E C 1.589 178.132 176.600 -0.096 0.000 1.023 66 E CA 0.869 57.192 56.400 -0.129 0.000 0.859 66 E CB -0.121 29.530 29.700 -0.082 0.000 0.780 66 E HN 0.719 nan 8.360 nan 0.000 0.523 67 E N -0.167 119.974 120.200 -0.099 0.000 2.409 67 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 67 E C -0.185 176.385 176.600 -0.050 0.000 1.024 67 E CA 0.168 56.532 56.400 -0.061 0.000 0.861 67 E CB 0.526 30.200 29.700 -0.043 0.000 0.788 67 E HN -0.058 nan 8.360 nan 0.000 0.521 68 V N 0.616 120.496 119.914 -0.057 0.000 3.114 68 V HA 0.115 4.235 4.120 -0.000 0.000 0.308 68 V C -1.230 174.852 176.094 -0.019 0.000 1.168 68 V CA -0.947 61.336 62.300 -0.029 0.000 1.015 68 V CB 2.369 34.188 31.823 -0.006 0.000 1.050 68 V HN -0.109 nan 8.190 nan 0.000 0.433 69 E N 2.319 122.516 120.200 -0.005 0.000 2.290 69 E HA 0.354 4.704 4.350 -0.000 0.000 0.277 69 E C -0.958 175.651 176.600 0.015 0.000 1.035 69 E CA 0.051 56.455 56.400 0.006 0.000 0.873 69 E CB 1.481 31.186 29.700 0.007 0.000 1.029 69 E HN 0.389 nan 8.360 nan 0.000 0.419 70 V N 3.247 123.169 119.914 0.012 0.000 2.495 70 V HA 0.163 4.283 4.120 -0.000 0.000 0.298 70 V C 0.334 176.411 176.094 -0.029 0.000 1.031 70 V CA -0.934 61.373 62.300 0.011 0.000 0.871 70 V CB 1.658 33.494 31.823 0.021 0.000 0.988 70 V HN 0.565 nan 8.190 nan 0.000 0.432 71 Q N 2.597 122.373 119.800 -0.041 0.000 2.325 71 Q HA 0.126 4.466 4.340 -0.000 0.000 0.256 71 Q C -0.509 175.380 176.000 -0.184 0.000 1.142 71 Q CA 0.067 55.809 55.803 -0.101 0.000 0.902 71 Q CB 0.253 28.953 28.738 -0.064 0.000 1.350 71 Q HN 0.815 nan 8.270 nan 0.000 0.449 72 D N 2.262 122.445 120.400 -0.362 0.000 2.283 72 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 72 D C 0.046 175.994 176.300 -0.588 0.000 1.072 72 D CA 0.150 53.850 54.000 -0.499 0.000 0.929 72 D CB 0.893 41.303 40.800 -0.651 0.000 1.182 72 D HN 0.648 nan 8.370 nan 0.000 0.433 73 G N 1.803 110.384 108.800 -0.366 0.000 2.568 73 G HA2 0.131 4.091 3.960 -0.000 0.000 0.231 73 G HA3 0.131 4.091 3.960 -0.000 0.000 0.231 73 G C -2.084 172.682 174.900 -0.224 0.000 1.261 73 G CA -0.930 44.034 45.100 -0.226 0.000 0.855 73 G HN 0.422 nan 8.290 nan 0.000 0.576 74 P HA -0.010 nan 4.420 nan 0.000 0.264 74 P C 0.120 177.505 177.300 0.142 0.000 1.183 74 P CA -0.249 62.861 63.100 0.016 0.000 0.763 74 P CB 0.726 32.438 31.700 0.020 0.000 0.807 75 N N 3.409 122.276 118.700 0.278 0.000 2.292 75 N HA -0.049 4.691 4.740 -0.000 0.000 0.278 75 N C 1.055 176.641 175.510 0.126 0.000 1.289 75 N CA 0.063 53.282 53.050 0.281 0.000 0.934 75 N CB -0.269 38.373 38.487 0.258 0.000 1.069 75 N HN 0.372 nan 8.380 nan 0.000 0.513 76 E N -0.760 119.485 120.200 0.076 0.000 2.152 76 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 76 E C 0.794 177.417 176.600 0.038 0.000 0.983 76 E CA 1.093 57.519 56.400 0.043 0.000 0.818 76 E CB -0.659 29.053 29.700 0.021 0.000 0.758 76 E HN 0.606 nan 8.360 nan 0.000 0.467 77 D N 0.496 120.920 120.400 0.040 0.000 2.178 77 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 77 D C 1.167 177.492 176.300 0.040 0.000 0.980 77 D CA 2.437 56.458 54.000 0.034 0.000 0.842 77 D CB -0.013 40.806 40.800 0.032 0.000 0.948 77 D HN 0.445 nan 8.370 nan 0.000 0.472 78 G N -0.323 108.511 108.800 0.056 0.000 2.175 78 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.182 78 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.182 78 G C -0.134 174.797 174.900 0.051 0.000 1.003 78 G CA -0.355 44.774 45.100 0.048 0.000 0.666 78 G HN 0.329 nan 8.290 nan 0.000 0.506 79 E N -0.314 119.930 120.200 0.073 0.000 2.227 79 E HA 0.708 5.058 4.350 -0.000 0.000 0.268 79 E C -0.221 176.438 176.600 0.099 0.000 0.907 79 E CA -1.093 55.350 56.400 0.071 0.000 0.786 79 E CB 1.252 30.994 29.700 0.070 0.000 1.191 79 E HN 0.116 nan 8.360 nan 0.000 0.411 80 M N 3.001 122.627 119.600 0.043 0.000 2.184 80 M HA 0.230 4.710 4.480 -0.000 0.000 0.351 80 M C -0.722 175.599 176.300 0.035 0.000 1.395 80 M CA 0.068 55.351 55.300 -0.029 0.000 1.117 80 M CB -0.134 32.420 32.600 -0.076 0.000 1.708 80 M HN 0.400 nan 8.290 nan 0.000 0.468 81 F N 1.224 121.176 119.950 0.004 0.000 2.403 81 F HA 0.850 5.377 4.527 -0.000 0.000 0.326 81 F C -0.420 175.382 175.800 0.002 0.000 1.099 81 F CA -1.287 56.714 58.000 0.002 0.000 1.036 81 F CB 0.864 39.864 39.000 -0.001 0.000 1.336 81 F HN 0.295 nan 8.300 nan 0.000 0.497 82 M N 1.941 121.703 119.600 0.269 0.000 2.253 82 M HA 0.469 4.949 4.480 -0.000 0.000 0.314 82 M C -0.933 175.497 176.300 0.217 0.000 1.019 82 M CA -0.627 54.751 55.300 0.130 0.000 0.932 82 M CB 2.489 35.133 32.600 0.073 0.000 1.606 82 M HN 0.866 nan 8.290 nan 0.000 0.430 83 R N 2.383 122.968 120.500 0.143 0.000 2.854 83 R HA 0.856 5.196 4.340 -0.000 0.000 0.271 83 R C -3.124 173.211 176.300 0.058 0.000 0.996 83 R CA -1.735 54.455 56.100 0.150 0.000 0.961 83 R CB 0.558 30.995 30.300 0.229 0.000 1.182 83 R HN 0.189 nan 8.270 nan 0.000 0.479 84 P HA 0.083 nan 4.420 nan 0.000 0.269 84 P C -0.198 177.083 177.300 -0.031 0.000 1.215 84 P CA -0.039 63.057 63.100 -0.006 0.000 0.780 84 P CB 0.538 32.231 31.700 -0.011 0.000 0.898 85 G N 2.282 111.032 108.800 -0.083 0.000 2.361 85 G HA2 0.133 4.093 3.960 -0.000 0.000 0.260 85 G HA3 0.133 4.093 3.960 -0.000 0.000 0.260 85 G C -0.114 174.696 174.900 -0.150 0.000 1.261 85 G CA -0.326 44.687 45.100 -0.146 0.000 0.897 85 G HN 0.276 nan 8.290 nan 0.000 0.499 86 K N 1.897 122.238 120.400 -0.098 0.000 2.177 86 K HA 0.307 4.627 4.320 -0.000 0.000 0.238 86 K C 1.487 178.055 176.600 -0.054 0.000 1.015 86 K CA -0.842 55.407 56.287 -0.063 0.000 0.922 86 K CB 1.807 34.295 32.500 -0.020 0.000 1.127 86 K HN 0.297 nan 8.250 nan 0.000 0.469 87 L N 0.800 122.018 121.223 -0.008 0.000 2.131 87 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 87 L C 2.028 178.954 176.870 0.094 0.000 1.092 87 L CA 1.510 56.383 54.840 0.056 0.000 0.759 87 L CB -0.249 41.833 42.059 0.039 0.000 0.903 87 L HN 0.638 nan 8.230 nan 0.000 0.435 88 S N -2.555 113.170 115.700 0.042 0.000 2.631 88 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 88 S C 0.434 175.045 174.600 0.019 0.000 0.958 88 S CA -0.469 57.733 58.200 0.003 0.000 0.920 88 S CB -0.447 62.735 63.200 -0.030 0.000 0.776 88 S HN 0.192 nan 8.310 nan 0.000 0.517 89 D N 1.500 121.985 120.400 0.142 0.000 2.302 89 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 89 D C -0.341 176.205 176.300 0.410 0.000 1.094 89 D CA -0.148 53.985 54.000 0.221 0.000 0.897 89 D CB 0.511 41.447 40.800 0.227 0.000 1.200 89 D HN 0.145 nan 8.370 nan 0.000 0.429 90 Y N 0.797 121.209 120.300 0.187 0.000 2.330 90 Y HA 0.068 4.618 4.550 -0.000 0.000 0.341 90 Y C 0.804 176.903 175.900 0.333 0.000 1.278 90 Y CA -0.508 57.663 58.100 0.118 0.000 1.453 90 Y CB 0.247 38.738 38.460 0.052 0.000 1.342 90 Y HN 0.189 nan 8.280 nan 0.000 0.590 91 F N 2.763 122.796 119.950 0.137 0.000 2.495 91 F HA 0.198 4.725 4.527 -0.000 0.000 0.365 91 F C -1.576 174.322 175.800 0.164 0.000 1.090 91 F CA -3.258 54.806 58.000 0.106 0.000 1.235 91 F CB -0.534 38.499 39.000 0.055 0.000 1.119 91 F HN 0.200 nan 8.300 nan 0.000 0.562 92 P HA -0.016 nan 4.420 nan 0.000 0.261 92 P C -0.485 176.907 177.300 0.154 0.000 1.183 92 P CA 0.041 63.269 63.100 0.213 0.000 0.761 92 P CB 0.335 32.116 31.700 0.134 0.000 0.785 93 K N 5.187 125.656 120.400 0.115 0.000 2.338 93 K HA 0.108 4.428 4.320 -0.000 0.000 0.290 93 K C -1.346 175.265 176.600 0.019 0.000 1.069 93 K CA -1.188 55.148 56.287 0.082 0.000 0.941 93 K CB 0.322 32.869 32.500 0.078 0.000 1.023 93 K HN 0.346 nan 8.250 nan 0.000 0.477 94 P HA -0.083 nan 4.420 nan 0.000 0.218 94 P C -0.732 176.333 177.300 -0.391 0.000 1.152 94 P CA 1.019 63.974 63.100 -0.242 0.000 0.826 94 P CB 0.233 31.747 31.700 -0.311 0.000 0.790 95 Y N -1.670 118.636 120.300 0.010 0.000 2.393 95 Y HA 0.317 4.867 4.550 -0.000 0.000 0.341 95 Y C -1.397 174.510 175.900 0.013 0.000 0.988 95 Y CA -2.395 55.709 58.100 0.006 0.000 1.078 95 Y CB 0.775 39.235 38.460 -0.001 0.000 1.203 95 Y HN -0.156 nan 8.280 nan 0.000 0.453 96 P HA -0.090 nan 4.420 nan 0.000 0.218 96 P C -0.975 176.380 177.300 0.092 0.000 1.149 96 P CA 1.236 64.394 63.100 0.097 0.000 0.817 96 P CB 0.257 32.001 31.700 0.073 0.000 0.785 97 N N -4.295 114.467 118.700 0.103 0.000 2.308 97 N HA 0.273 5.013 4.740 -0.000 0.000 0.283 97 N C -2.804 172.727 175.510 0.036 0.000 1.105 97 N CA -2.128 50.960 53.050 0.063 0.000 0.840 97 N CB 0.495 39.007 38.487 0.042 0.000 1.633 97 N HN -0.360 nan 8.380 nan 0.000 0.476 98 P HA -0.153 nan 4.420 nan 0.000 0.223 98 P C 0.290 177.535 177.300 -0.092 0.000 1.140 98 P CA 1.151 64.218 63.100 -0.054 0.000 0.783 98 P CB 0.267 31.955 31.700 -0.019 0.000 0.759 99 E N -0.857 119.312 120.200 -0.051 0.000 2.216 99 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 99 E C 2.088 178.646 176.600 -0.071 0.000 0.988 99 E CA 0.975 57.346 56.400 -0.049 0.000 0.834 99 E CB -0.650 29.041 29.700 -0.015 0.000 0.772 99 E HN 0.155 nan 8.360 nan 0.000 0.479 100 A N 0.725 123.508 122.820 -0.061 0.000 2.014 100 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 100 A C 2.275 179.681 177.584 -0.298 0.000 1.163 100 A CA 1.261 53.280 52.037 -0.030 0.000 0.652 100 A CB -0.463 18.630 19.000 0.154 0.000 0.808 100 A HN 0.274 nan 8.150 nan 0.000 0.449 101 A N -0.132 122.281 122.820 -0.679 0.000 1.933 101 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 101 A C 2.183 179.472 177.584 -0.491 0.000 1.175 101 A CA 1.768 53.121 52.037 -1.140 0.000 0.628 101 A CB -0.362 18.134 19.000 -0.841 0.000 0.814 101 A HN 0.457 nan 8.150 nan 0.000 0.444 102 R N -0.413 119.928 120.500 -0.265 0.000 2.062 102 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 102 R C 2.365 178.614 176.300 -0.086 0.000 1.136 102 R CA 1.655 57.675 56.100 -0.133 0.000 0.948 102 R CB -0.508 29.743 30.300 -0.081 0.000 0.845 102 R HN 0.462 nan 8.270 nan 0.000 0.430 103 A N -0.589 122.191 122.820 -0.067 0.000 2.016 103 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 103 A C 1.723 179.312 177.584 0.007 0.000 1.162 103 A CA 1.386 53.412 52.037 -0.018 0.000 0.662 103 A CB -0.149 18.851 19.000 -0.000 0.000 0.812 103 A HN 0.368 nan 8.150 nan 0.000 0.450 104 A N -1.279 121.551 122.820 0.017 0.000 2.535 104 A HA 0.358 4.678 4.320 -0.000 0.000 0.273 104 A C 0.494 178.145 177.584 0.112 0.000 1.267 104 A CA -0.222 51.876 52.037 0.102 0.000 0.940 104 A CB -0.272 18.867 19.000 0.230 0.000 1.101 104 A HN 0.440 nan 8.150 nan 0.000 0.521 105 N N 1.688 120.399 118.700 0.018 0.000 2.646 105 N HA 0.057 4.797 4.740 -0.000 0.000 0.296 105 N C -1.096 174.414 175.510 -0.001 0.000 1.886 105 N CA -0.293 52.768 53.050 0.018 0.000 0.855 105 N CB 0.091 38.575 38.487 -0.006 0.000 1.336 105 N HN 0.329 nan 8.380 nan 0.000 0.496 106 N N 0.581 119.291 118.700 0.018 0.000 2.708 106 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 106 N C 0.988 176.509 175.510 0.018 0.000 1.046 106 N CA 1.137 54.204 53.050 0.029 0.000 0.715 106 N CB -1.462 37.058 38.487 0.056 0.000 0.895 106 N HN 0.760 nan 8.380 nan 0.000 0.545 107 G N -1.037 107.765 108.800 0.003 0.000 2.779 107 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.230 107 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.230 107 G C 0.333 175.227 174.900 -0.010 0.000 1.243 107 G CA 1.154 46.254 45.100 0.000 0.000 0.769 107 G HN 1.396 nan 8.290 nan 0.000 0.516 108 A N 1.261 124.078 122.820 -0.005 0.000 2.304 108 A HA 0.692 5.012 4.320 -0.000 0.000 0.271 108 A C 0.449 178.011 177.584 -0.036 0.000 1.091 108 A CA 0.357 52.394 52.037 -0.001 0.000 0.812 108 A CB 0.423 19.438 19.000 0.024 0.000 1.056 108 A HN 1.718 nan 8.150 nan 0.000 0.489 109 L N 1.096 122.307 121.223 -0.020 0.000 2.262 109 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 109 L C -2.608 174.255 176.870 -0.012 0.000 1.035 109 L CA -2.594 52.213 54.840 -0.055 0.000 0.820 109 L CB -0.107 41.926 42.059 -0.044 0.000 1.204 109 L HN 0.323 nan 8.230 nan 0.000 0.424 110 P HA 0.429 nan 4.420 nan 0.000 0.271 110 P C -2.598 174.743 177.300 0.070 0.000 1.226 110 P CA -0.752 62.326 63.100 -0.036 0.000 0.765 110 P CB 0.284 31.770 31.700 -0.358 0.000 0.835 111 P HA 0.167 nan 4.420 nan 0.000 0.276 111 P C -0.167 177.306 177.300 0.288 0.000 1.252 111 P CA -0.323 62.904 63.100 0.212 0.000 0.802 111 P CB 0.530 32.345 31.700 0.192 0.000 1.035 112 D N 0.859 121.380 120.400 0.202 0.000 2.458 112 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 112 D C 0.869 177.272 176.300 0.172 0.000 1.146 112 D CA 0.251 54.364 54.000 0.188 0.000 0.877 112 D CB 0.727 41.613 40.800 0.143 0.000 1.176 112 D HN 0.280 nan 8.370 nan 0.000 0.461 113 L N 2.375 123.684 121.223 0.144 0.000 2.446 113 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 113 L C 1.165 178.031 176.870 -0.007 0.000 1.116 113 L CA 0.142 55.016 54.840 0.057 0.000 0.844 113 L CB -0.114 41.964 42.059 0.031 0.000 0.970 113 L HN 0.334 nan 8.230 nan 0.000 0.457 114 S N -1.219 114.463 115.700 -0.031 0.000 2.549 114 S HA 0.051 4.521 4.470 -0.000 0.000 0.283 114 S C 0.068 174.672 174.600 0.007 0.000 1.320 114 S CA -0.362 57.766 58.200 -0.120 0.000 1.058 114 S CB 0.396 63.500 63.200 -0.159 0.000 0.882 114 S HN 0.308 nan 8.310 nan 0.000 0.498 115 Y N -0.648 119.594 120.300 -0.096 0.000 4.032 115 Y HA -0.168 4.382 4.550 -0.000 0.000 0.230 115 Y C 0.708 176.567 175.900 -0.068 0.000 1.202 115 Y CA 0.197 58.234 58.100 -0.104 0.000 1.878 115 Y CB -2.607 35.788 38.460 -0.107 0.000 1.586 115 Y HN 0.692 nan 8.280 nan 0.000 0.673 116 I N -0.263 120.352 120.570 0.075 0.000 2.480 116 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 116 I C 1.985 178.128 176.117 0.044 0.000 1.124 116 I CA 1.389 62.724 61.300 0.059 0.000 1.444 116 I CB -0.026 38.010 38.000 0.060 0.000 1.098 116 I HN 0.175 nan 8.210 nan 0.000 0.428 117 V N -1.824 118.100 119.914 0.017 0.000 3.592 117 V HA 0.099 4.219 4.120 -0.000 0.000 0.272 117 V C 1.764 177.852 176.094 -0.010 0.000 1.228 117 V CA 0.974 63.276 62.300 0.005 0.000 1.173 117 V CB -0.963 30.828 31.823 -0.054 0.000 0.873 117 V HN 0.339 nan 8.190 nan 0.000 0.476 118 R N -0.411 120.078 120.500 -0.017 0.000 2.517 118 R HA 0.490 4.830 4.340 -0.000 0.000 0.265 118 R C 1.660 177.888 176.300 -0.120 0.000 0.921 118 R CA 0.791 56.854 56.100 -0.061 0.000 1.054 118 R CB 0.888 31.159 30.300 -0.048 0.000 1.340 118 R HN 0.539 nan 8.270 nan 0.000 0.551 119 A N 0.909 123.671 122.820 -0.096 0.000 2.348 119 A HA 0.227 4.546 4.320 -0.000 0.000 0.224 119 A C 0.303 177.786 177.584 -0.168 0.000 1.227 119 A CA 0.095 52.053 52.037 -0.132 0.000 0.885 119 A CB 0.370 19.324 19.000 -0.076 0.000 0.933 119 A HN -0.103 nan 8.150 nan 0.000 0.506 120 R N 0.913 121.315 120.500 -0.164 0.000 2.480 120 R HA 0.289 4.629 4.340 -0.000 0.000 0.306 120 R C -1.188 174.982 176.300 -0.216 0.000 0.958 120 R CA -0.719 55.226 56.100 -0.259 0.000 0.861 120 R CB 0.367 30.465 30.300 -0.338 0.000 1.171 120 R HN 0.319 nan 8.270 nan 0.000 0.445 121 H N 1.052 120.001 119.070 -0.203 0.000 3.157 121 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 121 H C 1.414 176.733 175.328 -0.015 0.000 0.961 121 H CA 2.290 58.283 56.048 -0.092 0.000 1.428 121 H CB 0.614 30.337 29.762 -0.065 0.000 1.459 121 H HN 0.942 nan 8.280 nan 0.000 0.566 122 G N 2.490 111.407 108.800 0.195 0.000 2.234 122 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 122 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 122 G C 0.925 175.954 174.900 0.215 0.000 0.997 122 G CA 0.505 45.738 45.100 0.221 0.000 0.623 122 G HN 1.310 nan 8.290 nan 0.000 0.514 123 G N 0.562 109.456 108.800 0.157 0.000 2.536 123 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 123 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 123 G C 0.884 175.893 174.900 0.182 0.000 1.152 123 G CA 1.297 46.470 45.100 0.121 0.000 0.970 123 G HN 1.475 nan 8.290 nan 0.000 0.549 124 E N 0.565 120.823 120.200 0.096 0.000 2.152 124 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 124 E C 1.809 178.616 176.600 0.345 0.000 0.983 124 E CA 1.038 57.458 56.400 0.034 0.000 0.818 124 E CB -0.142 29.293 29.700 -0.442 0.000 0.758 124 E HN 0.471 nan 8.360 nan 0.000 0.467 125 D N 0.635 121.346 120.400 0.518 0.000 2.158 125 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 125 D C 1.731 178.289 176.300 0.430 0.000 0.995 125 D CA 1.126 55.513 54.000 0.644 0.000 0.846 125 D CB -0.269 40.847 40.800 0.527 0.000 0.941 125 D HN 0.263 nan 8.370 nan 0.000 0.456 126 Y N 1.484 121.921 120.300 0.229 0.000 2.163 126 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 126 Y C 2.237 178.190 175.900 0.089 0.000 1.136 126 Y CA 1.143 59.318 58.100 0.125 0.000 1.147 126 Y CB -0.370 38.165 38.460 0.126 0.000 0.987 126 Y HN -0.227 nan 8.280 nan 0.000 0.509 127 V N 0.125 120.093 119.914 0.090 0.000 2.343 127 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 127 V C 2.191 178.277 176.094 -0.014 0.000 1.051 127 V CA 2.084 64.384 62.300 -0.000 0.000 1.036 127 V CB -0.996 30.908 31.823 0.135 0.000 0.654 127 V HN 0.526 nan 8.190 nan 0.000 0.451 128 F N 0.887 120.840 119.950 0.005 0.000 2.126 128 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 128 F C 2.601 178.256 175.800 -0.241 0.000 1.096 128 F CA 1.993 59.968 58.000 -0.041 0.000 1.255 128 F CB -0.234 38.816 39.000 0.084 0.000 0.997 128 F HN 0.058 nan 8.300 nan 0.000 0.479 129 S N 0.224 115.800 115.700 -0.206 0.000 2.383 129 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 129 S C 1.892 176.120 174.600 -0.620 0.000 1.026 129 S CA 1.166 59.012 58.200 -0.589 0.000 0.981 129 S CB -0.469 62.104 63.200 -1.045 0.000 0.818 129 S HN 0.394 nan 8.310 nan 0.000 0.472 130 L N 1.300 122.198 121.223 -0.540 0.000 2.072 130 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 130 L C 1.967 178.670 176.870 -0.278 0.000 1.079 130 L CA 1.383 55.979 54.840 -0.406 0.000 0.752 130 L CB -0.296 41.477 42.059 -0.475 0.000 0.906 130 L HN 0.274 nan 8.230 nan 0.000 0.436 131 L N -1.470 119.634 121.223 -0.197 0.000 2.005 131 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 131 L C 2.445 179.264 176.870 -0.084 0.000 1.072 131 L CA 1.927 56.729 54.840 -0.063 0.000 0.744 131 L CB -0.777 41.216 42.059 -0.111 0.000 0.895 131 L HN 0.243 nan 8.230 nan 0.000 0.433 132 T N -1.032 113.290 114.554 -0.386 0.000 2.978 132 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 132 T C 1.252 175.875 174.700 -0.130 0.000 1.063 132 T CA 0.890 62.760 62.100 -0.384 0.000 1.140 132 T CB -0.070 68.235 68.868 -0.938 0.000 0.886 132 T HN 0.438 nan 8.240 nan 0.000 0.470 133 G N 0.415 109.145 108.800 -0.116 0.000 3.530 133 G HA2 0.224 4.184 3.960 -0.000 0.000 0.269 133 G HA3 0.224 4.184 3.960 -0.000 0.000 0.269 133 G C -0.447 174.477 174.900 0.040 0.000 1.314 133 G CA -0.341 44.792 45.100 0.055 0.000 1.441 133 G HN 0.381 nan 8.290 nan 0.000 0.595 134 Y N 0.475 120.817 120.300 0.070 0.000 2.377 134 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 134 Y C 1.080 177.064 175.900 0.140 0.000 1.108 134 Y CA -0.728 57.435 58.100 0.104 0.000 1.308 134 Y CB 0.797 39.307 38.460 0.084 0.000 1.216 134 Y HN 0.425 nan 8.280 nan 0.000 0.518 135 C N 1.308 120.832 119.300 0.373 0.000 3.291 135 C HA 0.735 5.195 4.460 -0.000 0.000 0.316 135 C C -1.013 174.202 174.990 0.375 0.000 1.391 135 C CA -1.265 57.944 59.018 0.317 0.000 1.394 135 C CB 1.197 29.088 27.740 0.251 0.000 1.744 135 C HN 0.769 nan 8.230 nan 0.000 0.461 136 E N 2.501 122.813 120.200 0.186 0.000 2.343 136 E HA 0.512 4.862 4.350 -0.000 0.000 0.269 136 E C -2.231 174.221 176.600 -0.245 0.000 1.047 136 E CA -0.986 55.434 56.400 0.033 0.000 0.874 136 E CB 0.340 30.037 29.700 -0.004 0.000 1.033 136 E HN 0.653 nan 8.360 nan 0.000 0.409 137 P HA 0.046 nan 4.420 nan 0.000 0.267 137 P C -2.345 174.594 177.300 -0.600 0.000 1.200 137 P CA -0.847 61.630 63.100 -1.039 0.000 0.772 137 P CB -0.220 31.121 31.700 -0.599 0.000 0.855 138 P HA 0.185 nan 4.420 nan 0.000 0.278 138 P C -0.493 176.708 177.300 -0.165 0.000 1.266 138 P CA -0.297 62.659 63.100 -0.240 0.000 0.807 138 P CB 0.270 31.890 31.700 -0.132 0.000 1.094 139 T N -0.558 113.939 114.554 -0.095 0.000 2.919 139 T HA 0.414 4.764 4.350 -0.000 0.000 0.302 139 T C 1.286 175.957 174.700 -0.049 0.000 1.031 139 T CA 0.855 62.915 62.100 -0.067 0.000 1.127 139 T CB 0.279 69.120 68.868 -0.044 0.000 0.952 139 T HN 0.841 nan 8.240 nan 0.000 0.540 140 G N 1.641 110.415 108.800 -0.043 0.000 2.358 140 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 140 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 140 G C 0.037 174.922 174.900 -0.024 0.000 1.073 140 G CA -0.100 44.985 45.100 -0.026 0.000 0.635 140 G HN 0.884 nan 8.290 nan 0.000 0.509 141 V N 2.257 122.149 119.914 -0.036 0.000 2.398 141 V HA 0.685 4.805 4.120 -0.000 0.000 0.286 141 V C 0.387 176.449 176.094 -0.053 0.000 1.026 141 V CA -0.098 62.188 62.300 -0.024 0.000 0.868 141 V CB 1.612 33.441 31.823 0.010 0.000 0.982 141 V HN 1.075 nan 8.190 nan 0.000 0.443 142 S N 5.545 121.226 115.700 -0.031 0.000 2.422 142 S HA 0.654 5.124 4.470 -0.000 0.000 0.308 142 S C -0.374 174.217 174.600 -0.015 0.000 1.097 142 S CA -0.760 57.416 58.200 -0.039 0.000 1.099 142 S CB 1.016 64.197 63.200 -0.032 0.000 0.976 142 S HN 0.884 nan 8.310 nan 0.000 0.471 143 L N 1.613 122.822 121.223 -0.023 0.000 2.477 143 L HA 0.424 4.763 4.340 -0.000 0.000 0.272 143 L C 0.403 177.269 176.870 -0.007 0.000 1.157 143 L CA -0.738 54.112 54.840 0.017 0.000 0.889 143 L CB 0.272 42.352 42.059 0.035 0.000 1.158 143 L HN 0.698 nan 8.230 nan 0.000 0.473 144 R N 3.152 123.658 120.500 0.010 0.000 2.370 144 R HA 0.028 4.368 4.340 -0.000 0.000 0.309 144 R C 0.790 177.083 176.300 -0.011 0.000 1.059 144 R CA -0.296 55.804 56.100 -0.000 0.000 0.981 144 R CB 0.578 30.885 30.300 0.012 0.000 0.972 144 R HN 0.754 nan 8.270 nan 0.000 0.437 145 E N 2.827 123.008 120.200 -0.031 0.000 2.501 145 E HA -0.122 4.228 4.350 -0.000 0.000 0.203 145 E C 1.142 177.724 176.600 -0.029 0.000 1.072 145 E CA 0.887 57.250 56.400 -0.061 0.000 0.885 145 E CB 0.240 29.898 29.700 -0.070 0.000 0.813 145 E HN 0.866 nan 8.360 nan 0.000 0.556 146 G N 0.296 109.103 108.800 0.011 0.000 3.042 146 G HA2 0.226 4.186 3.960 -0.000 0.000 0.212 146 G HA3 0.226 4.186 3.960 -0.000 0.000 0.212 146 G C 0.471 175.424 174.900 0.088 0.000 1.166 146 G CA -0.109 45.021 45.100 0.050 0.000 0.767 146 G HN 0.016 nan 8.290 nan 0.000 0.546 147 L N -1.042 120.230 121.223 0.082 0.000 2.422 147 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 147 L C -0.667 176.295 176.870 0.153 0.000 0.984 147 L CA -1.337 53.576 54.840 0.122 0.000 0.819 147 L CB 1.578 43.666 42.059 0.048 0.000 1.330 147 L HN -0.089 nan 8.230 nan 0.000 0.410 148 Y N 0.802 121.112 120.300 0.015 0.000 2.616 148 Y HA 0.503 5.053 4.550 -0.000 0.000 0.389 148 Y C -0.467 175.532 175.900 0.166 0.000 1.342 148 Y CA -0.241 57.915 58.100 0.094 0.000 1.625 148 Y CB 0.740 39.266 38.460 0.111 0.000 1.685 148 Y HN 0.368 nan 8.280 nan 0.000 0.650 149 F N 1.611 121.722 119.950 0.268 0.000 2.585 149 F HA 0.409 4.936 4.527 -0.000 0.000 0.319 149 F C -1.117 174.782 175.800 0.166 0.000 1.165 149 F CA -0.728 57.361 58.000 0.149 0.000 0.949 149 F CB 0.943 39.997 39.000 0.090 0.000 1.218 149 F HN 0.330 nan 8.300 nan 0.000 0.453 150 N N 7.543 125.833 118.700 -0.684 0.000 2.397 150 N HA 0.350 5.090 4.740 -0.000 0.000 0.291 150 N C -2.434 172.643 175.510 -0.722 0.000 1.065 150 N CA -1.812 50.842 53.050 -0.660 0.000 0.884 150 N CB 3.297 41.456 38.487 -0.546 0.000 1.551 150 N HN 0.245 nan 8.380 nan 0.000 0.487 151 P HA -0.087 nan 4.420 nan 0.000 0.218 151 P C 0.833 177.885 177.300 -0.412 0.000 1.149 151 P CA 1.228 64.056 63.100 -0.454 0.000 0.817 151 P CB 0.205 31.689 31.700 -0.360 0.000 0.785 152 Y N -1.564 118.640 120.300 -0.159 0.000 2.457 152 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 152 Y C 1.446 177.380 175.900 0.055 0.000 1.125 152 Y CA -0.057 57.996 58.100 -0.079 0.000 1.254 152 Y CB -0.973 37.372 38.460 -0.191 0.000 1.012 152 Y HN -0.160 nan 8.280 nan 0.000 0.555 153 F N 3.658 123.596 119.950 -0.019 0.000 2.538 153 F HA 0.085 4.612 4.527 -0.000 0.000 0.371 153 F C -1.141 174.668 175.800 0.016 0.000 1.087 153 F CA -2.653 55.376 58.000 0.048 0.000 1.250 153 F CB 0.743 39.714 39.000 -0.047 0.000 1.110 153 F HN -0.115 nan 8.300 nan 0.000 0.570 154 P HA -0.167 nan 4.420 nan 0.000 0.215 154 P C 1.131 178.462 177.300 0.052 0.000 1.157 154 P CA 1.993 65.020 63.100 -0.122 0.000 0.874 154 P CB -0.096 31.448 31.700 -0.259 0.000 0.790 155 G N -1.592 107.370 108.800 0.270 0.000 3.088 155 G HA2 0.001 3.961 3.960 -0.000 0.000 0.212 155 G HA3 0.001 3.961 3.960 -0.000 0.000 0.212 155 G C 0.708 175.747 174.900 0.231 0.000 1.173 155 G CA 0.252 45.518 45.100 0.278 0.000 0.779 155 G HN 0.160 nan 8.290 nan 0.000 0.540 156 Q N -1.902 118.017 119.800 0.199 0.000 2.223 156 Q HA -0.317 4.023 4.340 -0.000 0.000 0.152 156 Q C 1.378 177.247 176.000 -0.218 0.000 1.694 156 Q CA 1.929 57.695 55.803 -0.062 0.000 1.200 156 Q CB -1.480 27.263 28.738 0.008 0.000 1.182 156 Q HN 0.707 nan 8.270 nan 0.000 0.882 157 A N -0.593 122.202 122.820 -0.042 0.000 3.847 157 A HA 0.772 5.092 4.320 -0.000 0.000 0.152 157 A C -0.428 176.915 177.584 -0.402 0.000 1.527 157 A CA 0.106 52.097 52.037 -0.077 0.000 1.022 157 A CB 0.587 19.633 19.000 0.076 0.000 1.715 157 A HN 0.565 nan 8.150 nan 0.000 0.650 158 I N -1.806 118.617 120.570 -0.246 0.000 8.412 158 I HA 0.074 4.244 4.170 -0.000 0.000 0.126 158 I C 1.047 176.963 176.117 -0.336 0.000 1.855 158 I CA 0.981 62.095 61.300 -0.311 0.000 2.038 158 I CB -1.335 36.510 38.000 -0.259 0.000 3.825 158 I HN 2.286 nan 8.210 nan 0.000 0.169 159 G N 4.686 113.432 108.800 -0.090 0.000 2.950 159 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.299 159 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.299 159 G C 0.394 175.281 174.900 -0.022 0.000 1.310 159 G CA 0.408 45.489 45.100 -0.032 0.000 0.994 159 G HN 1.120 nan 8.290 nan 0.000 0.575 160 M N 2.491 122.065 119.600 -0.043 0.000 2.290 160 M HA 0.462 4.942 4.480 -0.000 0.000 0.356 160 M C 0.769 176.866 176.300 -0.338 0.000 1.448 160 M CA 0.672 55.930 55.300 -0.071 0.000 0.993 160 M CB 0.225 32.870 32.600 0.076 0.000 1.934 160 M HN 1.305 nan 8.290 nan 0.000 0.461 161 A N 7.596 130.085 122.820 -0.552 0.000 2.309 161 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 161 A C -2.520 174.765 177.584 -0.498 0.000 1.165 161 A CA -1.367 50.061 52.037 -1.014 0.000 0.821 161 A CB 0.012 18.528 19.000 -0.806 0.000 1.102 161 A HN 0.635 nan 8.150 nan 0.000 0.500 162 P HA 0.415 nan 4.420 nan 0.000 0.291 162 P C -2.795 174.373 177.300 -0.220 0.000 1.378 162 P CA -1.546 61.288 63.100 -0.444 0.000 0.853 162 P CB 0.871 31.944 31.700 -1.046 0.000 1.002 163 P HA 0.325 nan 4.420 nan 0.000 0.203 163 P C -0.074 176.906 177.300 -0.533 0.000 1.874 163 P CA -0.409 62.462 63.100 -0.383 0.000 1.058 163 P CB -0.155 31.396 31.700 -0.248 0.000 1.848 164 I N -2.862 117.452 120.570 -0.427 0.000 4.240 164 I HA 0.235 4.405 4.170 -0.000 0.000 0.331 164 I C 0.355 176.339 176.117 -0.223 0.000 1.381 164 I CA -1.389 59.740 61.300 -0.285 0.000 1.136 164 I CB -1.344 36.583 38.000 -0.121 0.000 1.137 164 I HN -0.091 nan 8.210 nan 0.000 0.411 165 Y N 0.595 120.861 120.300 -0.057 0.000 2.683 165 Y HA 0.286 4.836 4.550 -0.000 0.000 0.340 165 Y C 0.419 176.299 175.900 -0.032 0.000 1.245 165 Y CA -1.257 56.818 58.100 -0.042 0.000 1.485 165 Y CB -0.740 37.691 38.460 -0.050 0.000 1.328 165 Y HN 0.024 nan 8.280 nan 0.000 0.603 166 N N 3.072 121.882 118.700 0.184 0.000 2.236 166 N HA -0.050 4.690 4.740 -0.000 0.000 0.274 166 N C -0.997 174.583 175.510 0.116 0.000 1.339 166 N CA 1.159 54.274 53.050 0.110 0.000 0.845 166 N CB -0.252 38.287 38.487 0.088 0.000 1.091 166 N HN 0.659 nan 8.380 nan 0.000 0.489 167 E N -0.115 120.096 120.200 0.019 0.000 3.783 167 E HA -0.154 4.196 4.350 -0.000 0.000 0.154 167 E C -0.385 176.201 176.600 -0.022 0.000 1.748 167 E CA 0.089 56.463 56.400 -0.043 0.000 0.854 167 E CB -1.258 28.427 29.700 -0.025 0.000 1.075 167 E HN 0.381 nan 8.360 nan 0.000 0.360 168 V N 0.647 120.477 119.914 -0.140 0.000 3.621 168 V HA 0.289 4.409 4.120 -0.000 0.000 0.285 168 V C 0.536 176.521 176.094 -0.182 0.000 1.346 168 V CA 0.331 62.550 62.300 -0.134 0.000 1.104 168 V CB 0.024 31.679 31.823 -0.279 0.000 0.913 168 V HN 0.445 nan 8.190 nan 0.000 0.432 169 L N -0.556 120.503 121.223 -0.273 0.000 2.775 169 L HA 0.548 4.888 4.340 -0.000 0.000 0.263 169 L C -1.346 175.281 176.870 -0.406 0.000 1.017 169 L CA -0.337 54.318 54.840 -0.308 0.000 0.891 169 L CB 2.529 44.386 42.059 -0.336 0.000 1.482 169 L HN -0.013 nan 8.230 nan 0.000 0.410 170 E N 1.239 121.270 120.200 -0.281 0.000 2.174 170 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 170 E C -1.383 175.102 176.600 -0.192 0.000 0.992 170 E CA -0.399 55.868 56.400 -0.222 0.000 0.803 170 E CB 0.815 30.465 29.700 -0.084 0.000 1.090 170 E HN 0.260 nan 8.360 nan 0.000 0.396 171 F N 3.772 123.729 119.950 0.011 0.000 2.506 171 F HA -0.018 4.509 4.527 -0.000 0.000 0.371 171 F C 1.432 177.246 175.800 0.023 0.000 1.078 171 F CA -0.409 57.602 58.000 0.017 0.000 1.195 171 F CB 0.306 39.316 39.000 0.017 0.000 1.099 171 F HN 0.557 nan 8.300 nan 0.000 0.548 172 D N 0.387 120.931 120.400 0.241 0.000 2.347 172 D HA -0.304 4.336 4.640 -0.000 0.000 0.189 172 D C 0.129 176.496 176.300 0.112 0.000 1.020 172 D CA 1.834 55.925 54.000 0.152 0.000 0.875 172 D CB -0.479 40.418 40.800 0.162 0.000 0.928 172 D HN 0.314 nan 8.370 nan 0.000 0.454 173 D N -0.524 119.940 120.400 0.106 0.000 2.446 173 D HA 0.466 5.106 4.640 -0.000 0.000 0.251 173 D C 0.138 176.479 176.300 0.067 0.000 1.137 173 D CA 0.101 54.140 54.000 0.065 0.000 0.890 173 D CB 0.783 41.603 40.800 0.032 0.000 1.071 173 D HN 0.396 nan 8.370 nan 0.000 0.528 174 G N 3.286 112.129 108.800 0.070 0.000 2.196 174 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.261 174 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.261 174 G C 0.007 174.953 174.900 0.076 0.000 0.832 174 G CA 0.724 45.863 45.100 0.066 0.000 1.246 174 G HN 0.433 nan 8.290 nan 0.000 0.383 175 T N 0.386 115.015 114.554 0.126 0.000 3.071 175 T HA 0.571 4.921 4.350 -0.000 0.000 0.311 175 T C -2.861 171.974 174.700 0.225 0.000 1.042 175 T CA -1.399 60.790 62.100 0.149 0.000 1.028 175 T CB 2.864 71.793 68.868 0.101 0.000 1.068 175 T HN 0.151 nan 8.240 nan 0.000 0.451 176 P HA 0.454 nan 4.420 nan 0.000 0.276 176 P C -0.289 177.158 177.300 0.244 0.000 1.253 176 P CA -0.485 62.710 63.100 0.158 0.000 0.766 176 P CB 0.342 32.104 31.700 0.103 0.000 0.845 177 A N 2.815 125.758 122.820 0.204 0.000 3.135 177 A HA 0.237 4.557 4.320 -0.000 0.000 0.253 177 A C 0.939 178.603 177.584 0.133 0.000 1.638 177 A CA -0.058 52.097 52.037 0.197 0.000 1.295 177 A CB -1.046 17.841 19.000 -0.188 0.000 1.106 177 A HN 0.480 nan 8.150 nan 0.000 0.648 178 T N -0.384 114.268 114.554 0.165 0.000 2.732 178 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 178 T C 1.605 176.370 174.700 0.107 0.000 0.993 178 T CA -0.343 61.825 62.100 0.113 0.000 0.966 178 T CB 0.214 69.142 68.868 0.099 0.000 1.047 178 T HN 0.410 nan 8.240 nan 0.000 0.527 179 M N 1.050 120.696 119.600 0.076 0.000 2.077 179 M HA -0.067 4.413 4.480 -0.000 0.000 0.261 179 M C 2.538 178.865 176.300 0.046 0.000 1.070 179 M CA 2.358 57.685 55.300 0.046 0.000 1.125 179 M CB -1.081 31.540 32.600 0.035 0.000 1.339 179 M HN 0.857 nan 8.290 nan 0.000 0.409 180 S N -0.835 114.913 115.700 0.081 0.000 2.428 180 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 180 S C 1.730 176.461 174.600 0.218 0.000 1.014 180 S CA 1.034 59.325 58.200 0.151 0.000 0.957 180 S CB -0.331 62.971 63.200 0.169 0.000 0.784 180 S HN 0.416 nan 8.310 nan 0.000 0.499 181 Q N 1.279 121.180 119.800 0.168 0.000 2.020 181 Q HA 0.119 4.459 4.340 -0.000 0.000 0.198 181 Q C 2.147 178.272 176.000 0.208 0.000 0.974 181 Q CA 1.642 57.544 55.803 0.165 0.000 0.829 181 Q CB -0.961 27.874 28.738 0.162 0.000 0.894 181 Q HN 0.375 nan 8.270 nan 0.000 0.433 182 V N 0.275 120.343 119.914 0.256 0.000 2.720 182 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 182 V C 1.804 178.003 176.094 0.175 0.000 1.082 182 V CA 1.783 64.248 62.300 0.274 0.000 1.101 182 V CB -0.514 31.410 31.823 0.168 0.000 0.693 182 V HN 0.491 nan 8.190 nan 0.000 0.479 183 A N -0.751 122.157 122.820 0.148 0.000 1.935 183 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 183 A C 2.329 180.159 177.584 0.411 0.000 1.178 183 A CA 1.329 53.445 52.037 0.132 0.000 0.640 183 A CB -0.452 18.430 19.000 -0.196 0.000 0.825 183 A HN 0.450 nan 8.150 nan 0.000 0.447 184 K N 0.204 120.918 120.400 0.523 0.000 2.026 184 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 184 K C 1.129 177.945 176.600 0.361 0.000 1.048 184 K CA 1.892 58.498 56.287 0.532 0.000 0.929 184 K CB -0.389 32.291 32.500 0.300 0.000 0.713 184 K HN 0.351 nan 8.250 nan 0.000 0.439 185 D N 0.893 121.419 120.400 0.209 0.000 2.097 185 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 185 D C 2.075 178.479 176.300 0.172 0.000 0.989 185 D CA 1.645 55.715 54.000 0.116 0.000 0.827 185 D CB -0.354 40.425 40.800 -0.035 0.000 0.966 185 D HN 0.204 nan 8.370 nan 0.000 0.456 186 V N 0.634 120.666 119.914 0.196 0.000 2.287 186 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 186 V C 2.759 178.986 176.094 0.221 0.000 1.053 186 V CA 1.533 63.967 62.300 0.224 0.000 1.027 186 V CB -1.477 30.451 31.823 0.174 0.000 0.646 186 V HN 0.205 nan 8.190 nan 0.000 0.447 187 C N 0.934 120.326 119.300 0.153 0.000 2.429 187 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 187 C C 3.012 177.902 174.990 -0.167 0.000 1.262 187 C CA 1.689 60.693 59.018 -0.022 0.000 1.733 187 C CB -1.546 26.155 27.740 -0.067 0.000 2.010 187 C HN 0.671 nan 8.230 nan 0.000 0.483 188 T N 0.409 114.918 114.554 -0.074 0.000 3.051 188 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 188 T C 1.313 175.964 174.700 -0.082 0.000 1.127 188 T CA 1.005 63.031 62.100 -0.124 0.000 1.107 188 T CB -0.301 68.582 68.868 0.025 0.000 0.898 188 T HN 0.632 nan 8.240 nan 0.000 0.517 189 F N 1.152 121.059 119.950 -0.071 0.000 2.317 189 F HA 0.326 4.853 4.527 -0.000 0.000 0.290 189 F C 1.594 177.435 175.800 0.068 0.000 1.075 189 F CA 0.377 58.388 58.000 0.018 0.000 1.380 189 F CB -0.217 38.837 39.000 0.091 0.000 1.093 189 F HN -0.037 nan 8.300 nan 0.000 0.524 190 L N 0.372 121.567 121.223 -0.047 0.000 2.275 190 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 190 L C 2.458 179.186 176.870 -0.236 0.000 1.119 190 L CA 0.912 55.659 54.840 -0.155 0.000 0.790 190 L CB -0.567 41.498 42.059 0.010 0.000 0.919 190 L HN 0.107 nan 8.230 nan 0.000 0.443 191 R N -0.082 120.259 120.500 -0.264 0.000 2.073 191 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 191 R C 2.131 178.239 176.300 -0.319 0.000 1.134 191 R CA 1.790 57.703 56.100 -0.311 0.000 0.952 191 R CB -0.706 29.298 30.300 -0.494 0.000 0.850 191 R HN 0.416 nan 8.270 nan 0.000 0.433 192 W N 0.361 121.346 121.300 -0.524 0.000 2.388 192 W HA 0.048 4.708 4.660 -0.000 0.000 0.294 192 W C 1.228 177.438 176.519 -0.514 0.000 1.212 192 W CA 1.509 58.558 57.345 -0.494 0.000 1.271 192 W CB -0.195 28.964 29.460 -0.501 0.000 1.126 192 W HN 0.175 nan 8.180 nan 0.000 0.535 193 A N -0.329 122.147 122.820 -0.574 0.000 2.359 193 A HA 0.530 4.850 4.320 -0.000 0.000 0.240 193 A C 1.234 178.475 177.584 -0.571 0.000 1.306 193 A CA 0.880 52.493 52.037 -0.707 0.000 0.898 193 A CB -0.970 17.631 19.000 -0.664 0.000 0.956 193 A HN 0.336 nan 8.150 nan 0.000 0.497 194 A N -0.828 121.702 122.820 -0.483 0.000 1.878 194 A HA 0.384 4.703 4.320 -0.000 0.000 0.201 194 A C 0.635 178.083 177.584 -0.226 0.000 1.684 194 A CA 0.349 52.212 52.037 -0.290 0.000 1.113 194 A CB 0.408 19.358 19.000 -0.084 0.000 1.131 194 A HN 0.325 nan 8.150 nan 0.000 0.472 195 E N 0.559 120.588 120.200 -0.286 0.000 2.873 195 E HA 0.295 4.645 4.350 -0.000 0.000 0.232 195 E C -2.333 174.066 176.600 -0.334 0.000 1.123 195 E CA -1.798 54.474 56.400 -0.214 0.000 0.809 195 E CB 1.336 30.997 29.700 -0.065 0.000 1.366 195 E HN 0.130 nan 8.360 nan 0.000 0.400 196 P HA -0.203 nan 4.420 nan 0.000 0.217 196 P C 1.167 178.344 177.300 -0.206 0.000 1.150 196 P CA 0.958 63.623 63.100 -0.725 0.000 0.832 196 P CB 0.184 31.370 31.700 -0.858 0.000 0.787 197 E N -0.290 119.839 120.200 -0.119 0.000 2.338 197 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 197 E C 1.655 178.309 176.600 0.090 0.000 1.007 197 E CA 0.896 57.307 56.400 0.018 0.000 0.849 197 E CB -1.344 28.352 29.700 -0.008 0.000 0.774 197 E HN 0.343 nan 8.360 nan 0.000 0.506 198 H N 2.742 121.795 119.070 -0.027 0.000 2.297 198 H HA -0.255 4.301 4.556 -0.000 0.000 0.277 198 H C 1.451 176.816 175.328 0.063 0.000 1.141 198 H CA 3.196 59.248 56.048 0.006 0.000 1.159 198 H CB -0.074 29.676 29.762 -0.021 0.000 1.378 198 H HN 0.270 nan 8.280 nan 0.000 0.482 199 D N -1.243 119.294 120.400 0.229 0.000 2.097 199 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 199 D C 2.166 178.555 176.300 0.147 0.000 0.984 199 D CA 1.577 55.693 54.000 0.193 0.000 0.826 199 D CB -0.755 40.206 40.800 0.268 0.000 0.973 199 D HN 0.663 nan 8.370 nan 0.000 0.460 200 H N 1.606 120.701 119.070 0.042 0.000 2.321 200 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 200 H C 2.541 177.858 175.328 -0.018 0.000 1.087 200 H CA 1.511 57.567 56.048 0.014 0.000 1.319 200 H CB 0.312 30.084 29.762 0.016 0.000 1.379 200 H HN 0.087 nan 8.280 nan 0.000 0.501 201 R N 0.743 121.262 120.500 0.032 0.000 2.083 201 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 201 R C 2.168 178.430 176.300 -0.064 0.000 1.137 201 R CA 1.834 57.896 56.100 -0.065 0.000 0.951 201 R CB -0.337 29.918 30.300 -0.076 0.000 0.851 201 R HN 0.107 nan 8.270 nan 0.000 0.434 202 K N 0.471 120.826 120.400 -0.074 0.000 2.097 202 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 202 K C 2.281 178.872 176.600 -0.014 0.000 1.049 202 K CA 1.357 57.603 56.287 -0.069 0.000 0.933 202 K CB -0.116 32.313 32.500 -0.117 0.000 0.717 202 K HN 0.174 nan 8.250 nan 0.000 0.442 203 R N -0.040 120.477 120.500 0.029 0.000 2.075 203 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 203 R C 2.103 178.420 176.300 0.028 0.000 1.126 203 R CA 1.655 57.789 56.100 0.056 0.000 0.963 203 R CB -0.098 30.281 30.300 0.131 0.000 0.858 203 R HN 0.204 nan 8.270 nan 0.000 0.435 204 M N -0.756 118.842 119.600 -0.004 0.000 2.175 204 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 204 M C 2.242 178.517 176.300 -0.042 0.000 1.063 204 M CA 1.653 56.922 55.300 -0.051 0.000 1.119 204 M CB -0.241 32.281 32.600 -0.130 0.000 1.377 204 M HN 0.370 nan 8.290 nan 0.000 0.415 205 G N 0.550 109.324 108.800 -0.042 0.000 2.422 205 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 205 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 205 G C 1.465 176.349 174.900 -0.026 0.000 1.146 205 G CA 0.711 45.788 45.100 -0.039 0.000 0.769 205 G HN 0.431 nan 8.290 nan 0.000 0.547 206 L N 0.045 121.259 121.223 -0.017 0.000 2.027 206 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 206 L C 2.743 179.608 176.870 -0.009 0.000 1.074 206 L CA 1.949 56.783 54.840 -0.009 0.000 0.745 206 L CB -0.310 41.750 42.059 0.001 0.000 0.898 206 L HN 0.080 nan 8.230 nan 0.000 0.433 207 K N -0.676 119.720 120.400 -0.008 0.000 2.063 207 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 207 K C 2.185 178.776 176.600 -0.014 0.000 1.048 207 K CA 1.912 58.195 56.287 -0.008 0.000 0.928 207 K CB -0.343 32.153 32.500 -0.005 0.000 0.713 207 K HN 0.375 nan 8.250 nan 0.000 0.442 208 M N 1.215 120.802 119.600 -0.022 0.000 2.065 208 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 208 M C 1.966 178.253 176.300 -0.022 0.000 1.069 208 M CA 1.742 57.027 55.300 -0.025 0.000 1.110 208 M CB -0.463 32.117 32.600 -0.032 0.000 1.328 208 M HN 0.170 nan 8.290 nan 0.000 0.405 209 L N 0.100 121.311 121.223 -0.021 0.000 2.042 209 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 209 L C 2.497 179.358 176.870 -0.015 0.000 1.076 209 L CA 1.135 55.963 54.840 -0.019 0.000 0.749 209 L CB -0.718 41.330 42.059 -0.018 0.000 0.893 209 L HN 0.333 nan 8.230 nan 0.000 0.432 210 L N -1.591 119.625 121.223 -0.012 0.000 2.093 210 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 210 L C 2.636 179.501 176.870 -0.008 0.000 1.085 210 L CA 0.794 55.629 54.840 -0.008 0.000 0.755 210 L CB -0.347 41.709 42.059 -0.005 0.000 0.904 210 L HN 0.292 nan 8.230 nan 0.000 0.435 211 M N -1.116 118.479 119.600 -0.010 0.000 2.099 211 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 211 M C 2.329 178.623 176.300 -0.010 0.000 1.067 211 M CA 1.784 57.079 55.300 -0.009 0.000 1.124 211 M CB -0.696 31.898 32.600 -0.011 0.000 1.353 211 M HN 0.184 nan 8.290 nan 0.000 0.410 212 M N -0.754 118.837 119.600 -0.015 0.000 2.159 212 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 212 M C 2.216 178.505 176.300 -0.018 0.000 1.063 212 M CA 1.619 56.908 55.300 -0.018 0.000 1.110 212 M CB -2.011 30.574 32.600 -0.025 0.000 1.374 212 M HN 0.362 nan 8.290 nan 0.000 0.411 213 G N -0.194 108.597 108.800 -0.016 0.000 2.432 213 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 213 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 213 G C 1.703 176.599 174.900 -0.007 0.000 1.135 213 G CA 0.483 45.575 45.100 -0.014 0.000 0.767 213 G HN 0.367 nan 8.290 nan 0.000 0.550 214 L N -0.467 120.753 121.223 -0.004 0.000 2.102 214 L HA 0.276 4.616 4.340 -0.000 0.000 0.202 214 L C 2.784 179.658 176.870 0.005 0.000 1.076 214 L CA 0.484 55.325 54.840 0.001 0.000 0.761 214 L CB -0.066 41.993 42.059 0.001 0.000 0.921 214 L HN 0.150 nan 8.230 nan 0.000 0.444 215 L N -1.146 120.078 121.223 0.002 0.000 2.044 215 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 215 L C 2.415 179.292 176.870 0.013 0.000 1.075 215 L CA 1.036 55.880 54.840 0.007 0.000 0.747 215 L CB -0.432 41.628 42.059 0.002 0.000 0.903 215 L HN 0.242 nan 8.230 nan 0.000 0.435 216 L N -0.126 121.096 121.223 -0.001 0.000 2.013 216 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 216 L C -0.134 176.746 176.870 0.016 0.000 1.073 216 L CA 1.691 56.524 54.840 -0.012 0.000 0.753 216 L CB -1.736 40.292 42.059 -0.051 0.000 0.890 216 L HN 0.248 nan 8.230 nan 0.000 0.432 217 P HA -0.138 nan 4.420 nan 0.000 0.219 217 P C 1.889 179.262 177.300 0.122 0.000 1.150 217 P CA 1.237 64.391 63.100 0.090 0.000 0.814 217 P CB 0.111 31.845 31.700 0.057 0.000 0.787 218 L N -1.281 119.984 121.223 0.071 0.000 2.072 218 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 218 L C 2.325 179.233 176.870 0.064 0.000 1.079 218 L CA 1.140 56.012 54.840 0.053 0.000 0.752 218 L CB -0.856 41.219 42.059 0.027 0.000 0.906 218 L HN -0.155 nan 8.230 nan 0.000 0.436 219 V N -1.180 118.779 119.914 0.076 0.000 2.358 219 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 219 V C 2.215 178.395 176.094 0.144 0.000 1.047 219 V CA 1.614 63.966 62.300 0.087 0.000 1.035 219 V CB -0.688 31.176 31.823 0.068 0.000 0.658 219 V HN 0.364 nan 8.190 nan 0.000 0.452 220 Y N 1.599 121.901 120.300 0.004 0.000 2.114 220 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 220 Y C 2.431 178.344 175.900 0.022 0.000 1.165 220 Y CA 1.439 59.540 58.100 0.002 0.000 1.148 220 Y CB -0.774 37.680 38.460 -0.010 0.000 0.972 220 Y HN 0.165 nan 8.280 nan 0.000 0.504 221 A N -0.046 122.824 122.820 0.082 0.000 1.933 221 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 221 A C 2.390 179.977 177.584 0.004 0.000 1.175 221 A CA 1.948 53.979 52.037 -0.010 0.000 0.628 221 A CB -0.747 18.261 19.000 0.014 0.000 0.814 221 A HN 0.552 nan 8.150 nan 0.000 0.444 222 M N -0.960 118.658 119.600 0.031 0.000 2.086 222 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 222 M C 2.378 178.763 176.300 0.141 0.000 1.067 222 M CA 1.708 57.038 55.300 0.051 0.000 1.116 222 M CB -0.392 32.238 32.600 0.049 0.000 1.348 222 M HN 0.375 nan 8.290 nan 0.000 0.407 223 K N 0.712 121.187 120.400 0.125 0.000 2.009 223 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 223 K C 1.972 178.683 176.600 0.186 0.000 1.049 223 K CA 1.584 57.977 56.287 0.177 0.000 0.929 223 K CB -0.323 32.234 32.500 0.094 0.000 0.714 223 K HN 0.279 nan 8.250 nan 0.000 0.440 224 R N -0.121 120.380 120.500 0.001 0.000 2.083 224 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 224 R C 2.514 178.884 176.300 0.116 0.000 1.137 224 R CA 1.810 57.896 56.100 -0.023 0.000 0.951 224 R CB -0.847 29.314 30.300 -0.231 0.000 0.851 224 R HN 0.535 nan 8.270 nan 0.000 0.434 225 H N 1.278 120.354 119.070 0.010 0.000 2.319 225 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 225 H C 1.576 176.925 175.328 0.035 0.000 1.092 225 H CA 1.518 57.576 56.048 0.017 0.000 1.302 225 H CB 0.123 29.888 29.762 0.004 0.000 1.373 225 H HN -0.011 nan 8.280 nan 0.000 0.497 226 K N 0.114 120.581 120.400 0.111 0.000 2.057 226 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 226 K C 2.184 178.736 176.600 -0.079 0.000 1.049 226 K CA 1.235 57.510 56.287 -0.020 0.000 0.931 226 K CB -0.555 32.011 32.500 0.111 0.000 0.714 226 K HN 0.401 nan 8.250 nan 0.000 0.440 227 W N 1.611 122.878 121.300 -0.055 0.000 2.800 227 W HA -0.088 4.572 4.660 -0.000 0.000 0.249 227 W C 2.449 178.928 176.519 -0.067 0.000 1.294 227 W CA 1.246 58.559 57.345 -0.053 0.000 1.402 227 W CB -0.278 29.157 29.460 -0.041 0.000 1.126 227 W HN 0.162 nan 8.180 nan 0.000 0.652 228 S N -0.664 115.083 115.700 0.079 0.000 2.399 228 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 228 S C 1.770 176.356 174.600 -0.024 0.000 1.022 228 S CA 1.534 59.748 58.200 0.023 0.000 0.983 228 S CB -0.979 62.213 63.200 -0.012 0.000 0.803 228 S HN 0.052 nan 8.310 nan 0.000 0.480 229 V N 2.065 121.928 119.914 -0.085 0.000 2.392 229 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 229 V C 2.533 178.581 176.094 -0.078 0.000 1.059 229 V CA 1.943 64.184 62.300 -0.099 0.000 1.051 229 V CB -0.864 30.872 31.823 -0.145 0.000 0.658 229 V HN 0.501 nan 8.190 nan 0.000 0.455 230 L N -0.853 120.319 121.223 -0.084 0.000 2.162 230 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 230 L C 2.421 179.319 176.870 0.047 0.000 1.086 230 L CA 0.961 55.778 54.840 -0.040 0.000 0.778 230 L CB -0.498 41.499 42.059 -0.103 0.000 0.928 230 L HN 0.197 nan 8.230 nan 0.000 0.446 231 K N 0.134 120.587 120.400 0.089 0.000 2.504 231 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 231 K C 1.651 178.277 176.600 0.043 0.000 1.036 231 K CA 1.115 57.457 56.287 0.092 0.000 0.984 231 K CB 0.120 32.685 32.500 0.109 0.000 0.788 231 K HN 0.386 nan 8.250 nan 0.000 0.488 232 S N 0.194 115.907 115.700 0.022 0.000 2.666 232 S HA 0.049 4.519 4.470 -0.000 0.000 0.239 232 S C 0.532 175.133 174.600 0.002 0.000 1.031 232 S CA -0.753 57.453 58.200 0.009 0.000 1.015 232 S CB -0.044 63.157 63.200 0.001 0.000 0.981 232 S HN 0.270 nan 8.310 nan 0.000 0.547 233 R N 2.381 122.881 120.500 -0.000 0.000 2.538 233 R HA 0.212 4.552 4.340 -0.000 0.000 0.282 233 R C -0.775 175.526 176.300 0.001 0.000 1.009 233 R CA 0.050 56.146 56.100 -0.006 0.000 1.063 233 R CB 0.187 30.478 30.300 -0.015 0.000 0.945 233 R HN -0.027 nan 8.270 nan 0.000 0.414 234 K N 5.172 125.571 120.400 -0.000 0.000 2.244 234 K HA 0.346 4.666 4.320 -0.000 0.000 0.260 234 K C -0.312 176.293 176.600 0.007 0.000 0.951 234 K CA -0.684 55.606 56.287 0.005 0.000 0.826 234 K CB 1.867 34.370 32.500 0.006 0.000 1.108 234 K HN 0.537 nan 8.250 nan 0.000 0.433 235 L N 1.336 122.565 121.223 0.011 0.000 2.343 235 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 235 L C -0.003 176.886 176.870 0.032 0.000 1.056 235 L CA -0.978 53.872 54.840 0.017 0.000 0.804 235 L CB 1.626 43.689 42.059 0.007 0.000 1.203 235 L HN 0.665 nan 8.230 nan 0.000 0.440 236 A N 1.719 124.570 122.820 0.051 0.000 2.427 236 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 236 A C -1.868 175.803 177.584 0.145 0.000 1.036 236 A CA -0.407 51.678 52.037 0.079 0.000 0.701 236 A CB 1.271 20.302 19.000 0.052 0.000 1.250 236 A HN 0.535 nan 8.150 nan 0.000 0.412 237 Y N 2.075 122.374 120.300 -0.003 0.000 2.353 237 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 237 Y C 0.229 176.127 175.900 -0.003 0.000 0.972 237 Y CA -0.839 57.259 58.100 -0.003 0.000 1.157 237 Y CB 0.990 39.449 38.460 -0.002 0.000 1.157 237 Y HN 0.632 nan 8.280 nan 0.000 0.495 238 R N 7.286 127.757 120.500 -0.047 0.000 2.724 238 R HA 0.304 4.644 4.340 -0.000 0.000 0.284 238 R C -2.381 173.736 176.300 -0.305 0.000 1.481 238 R CA -1.685 54.304 56.100 -0.186 0.000 1.652 238 R CB 0.345 30.606 30.300 -0.065 0.000 1.175 238 R HN 0.551 nan 8.270 nan 0.000 0.613 239 P HA 0.157 nan 4.420 nan 0.000 0.272 239 P C -2.301 174.866 177.300 -0.221 0.000 1.223 239 P CA -0.905 61.924 63.100 -0.452 0.000 0.784 239 P CB 0.205 31.522 31.700 -0.638 0.000 0.923 240 P HA 0.253 nan 4.420 nan 0.000 0.276 240 P C -1.277 175.980 177.300 -0.072 0.000 1.252 240 P CA -0.370 62.681 63.100 -0.081 0.000 0.802 240 P CB 0.727 32.398 31.700 -0.049 0.000 1.035 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 241 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543