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 1l1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGFDYAVAM AKRNIVTATT SKGEFTMLGV HDNVAILPTH ASPGESIVID DATA SEQUENCE GKEVEILDAK ALEDQAGTNL EITIITLKRN EKFRDIRPHI PTQITETNDG DATA SEQUENCE VLIVNTSKYP NMYVPVGAVT EQGYLNLGGR QTARTLMYNF PTRAGQCGGV DATA SEQUENCE ITCTGKVIGM HVGGNGSHGF AAALKRSYFT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.882 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 P HA 0.626 nan 4.420 nan 0.000 0.274 2 P C -0.150 177.129 177.300 -0.035 0.000 1.231 2 P CA 0.519 63.607 63.100 -0.019 0.000 0.790 2 P CB 1.321 33.014 31.700 -0.011 0.000 0.951 3 G N 0.530 109.313 108.800 -0.028 0.000 2.318 3 G HA2 0.214 4.174 3.960 -0.000 0.000 0.306 3 G HA3 0.214 4.174 3.960 -0.000 0.000 0.306 3 G C -0.070 174.807 174.900 -0.038 0.000 1.696 3 G CA -0.751 44.311 45.100 -0.062 0.000 0.905 3 G HN 0.426 nan 8.290 nan 0.000 0.700 4 F N 0.754 120.652 119.950 -0.088 0.000 2.373 4 F HA 0.342 4.868 4.527 -0.001 0.000 0.300 4 F C 0.352 176.134 175.800 -0.030 0.000 1.080 4 F CA 0.813 58.776 58.000 -0.061 0.000 1.417 4 F CB 0.099 39.053 39.000 -0.078 0.000 1.070 4 F HN 0.524 nan 8.300 nan 0.000 0.546 5 D N -2.801 117.209 120.400 -0.649 0.000 2.671 5 D HA 0.074 4.713 4.640 -0.000 0.000 0.273 5 D C 0.246 176.331 176.300 -0.359 0.000 1.264 5 D CA -0.914 52.803 54.000 -0.471 0.000 0.788 5 D CB 0.048 40.461 40.800 -0.645 0.000 1.324 5 D HN -0.114 nan 8.370 nan 0.000 0.424 6 Y N 2.076 122.200 120.300 -0.294 0.000 2.173 6 Y HA -0.223 4.330 4.550 0.005 0.000 0.282 6 Y C 1.819 177.558 175.900 -0.269 0.000 1.192 6 Y CA 2.983 60.917 58.100 -0.275 0.000 1.176 6 Y CB -0.513 37.751 38.460 -0.327 0.000 0.969 6 Y HN 0.425 nan 8.280 nan 0.000 0.519 7 A N -0.327 122.298 122.820 -0.325 0.000 1.927 7 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 7 A C 2.367 179.797 177.584 -0.256 0.000 1.185 7 A CA 2.599 54.461 52.037 -0.291 0.000 0.639 7 A CB -1.442 17.459 19.000 -0.165 0.000 0.820 7 A HN 0.384 nan 8.150 nan 0.000 0.451 8 V N -0.381 119.364 119.914 -0.282 0.000 2.295 8 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 8 V C 3.052 179.051 176.094 -0.158 0.000 1.049 8 V CA 1.967 64.188 62.300 -0.132 0.000 1.024 8 V CB -1.393 30.312 31.823 -0.198 0.000 0.648 8 V HN 0.654 nan 8.190 nan 0.000 0.447 9 A N 0.184 122.843 122.820 -0.267 0.000 1.865 9 A HA -0.300 4.019 4.320 -0.000 0.000 0.217 9 A C 2.342 179.755 177.584 -0.285 0.000 1.191 9 A CA 2.560 54.445 52.037 -0.253 0.000 0.623 9 A CB -0.597 18.228 19.000 -0.292 0.000 0.826 9 A HN 0.563 nan 8.150 nan 0.000 0.444 10 M N -0.175 119.129 119.600 -0.493 0.000 2.080 10 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 10 M C 2.222 178.407 176.300 -0.192 0.000 1.068 10 M CA 2.071 57.135 55.300 -0.394 0.000 1.109 10 M CB -0.415 31.850 32.600 -0.558 0.000 1.342 10 M HN 0.372 nan 8.290 nan 0.000 0.405 11 A N 1.126 123.849 122.820 -0.162 0.000 1.927 11 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 11 A C 2.053 179.613 177.584 -0.040 0.000 1.185 11 A CA 2.409 54.394 52.037 -0.086 0.000 0.639 11 A CB -0.783 18.198 19.000 -0.032 0.000 0.820 11 A HN 0.704 nan 8.150 nan 0.000 0.451 12 K N -1.402 118.982 120.400 -0.027 0.000 2.063 12 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 12 K C 2.329 178.940 176.600 0.017 0.000 1.048 12 K CA 1.727 58.014 56.287 -0.000 0.000 0.928 12 K CB -0.108 32.389 32.500 -0.006 0.000 0.713 12 K HN 0.370 nan 8.250 nan 0.000 0.442 13 R N 0.678 121.191 120.500 0.021 0.000 2.146 13 R HA 0.077 4.417 4.340 -0.000 0.000 0.206 13 R C 1.072 177.480 176.300 0.180 0.000 1.049 13 R CA 1.146 57.294 56.100 0.080 0.000 1.029 13 R CB 0.113 30.456 30.300 0.072 0.000 0.949 13 R HN 0.065 nan 8.270 nan 0.000 0.471 14 N N -0.617 118.134 118.700 0.086 0.000 2.325 14 N HA 0.203 4.943 4.740 -0.000 0.000 0.182 14 N C -0.577 174.863 175.510 -0.116 0.000 1.088 14 N CA 0.388 53.425 53.050 -0.022 0.000 0.879 14 N CB 0.753 39.167 38.487 -0.122 0.000 0.983 14 N HN 0.165 nan 8.380 nan 0.000 0.471 15 I N 1.557 122.096 120.570 -0.051 0.000 2.359 15 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 15 I C -0.336 175.777 176.117 -0.008 0.000 1.018 15 I CA -0.884 60.378 61.300 -0.063 0.000 1.173 15 I CB 0.926 38.869 38.000 -0.095 0.000 1.326 15 I HN -0.223 nan 8.210 nan 0.000 0.462 16 V N 1.692 121.615 119.914 0.015 0.000 3.113 16 V HA 0.660 4.780 4.120 -0.000 0.000 0.316 16 V C -0.018 176.107 176.094 0.053 0.000 1.125 16 V CA -0.550 61.782 62.300 0.054 0.000 1.026 16 V CB 1.873 33.764 31.823 0.114 0.000 1.080 16 V HN 0.530 nan 8.190 nan 0.000 0.444 17 T N 2.128 116.718 114.554 0.061 0.000 2.799 17 T HA 0.786 5.136 4.350 -0.000 0.000 0.286 17 T C -0.045 174.708 174.700 0.088 0.000 0.973 17 T CA 0.248 62.390 62.100 0.070 0.000 1.035 17 T CB 1.130 70.030 68.868 0.054 0.000 0.932 17 T HN 1.382 nan 8.240 nan 0.000 0.469 18 A N 2.762 125.655 122.820 0.123 0.000 2.355 18 A HA 0.746 5.065 4.320 -0.000 0.000 0.317 18 A C -0.055 177.638 177.584 0.182 0.000 1.094 18 A CA -0.803 51.313 52.037 0.131 0.000 0.764 18 A CB 1.125 20.193 19.000 0.114 0.000 1.230 18 A HN 0.689 nan 8.150 nan 0.000 0.448 19 T N 2.237 116.874 114.554 0.138 0.000 2.809 19 T HA 0.628 4.978 4.350 -0.000 0.000 0.284 19 T C 0.350 175.127 174.700 0.129 0.000 0.992 19 T CA -0.083 62.108 62.100 0.152 0.000 0.957 19 T CB 1.156 70.081 68.868 0.095 0.000 0.942 19 T HN 0.999 nan 8.240 nan 0.000 0.439 20 T N -1.129 113.531 114.554 0.176 0.000 2.841 20 T HA 0.451 4.801 4.350 -0.000 0.000 0.276 20 T C 1.727 176.502 174.700 0.125 0.000 1.003 20 T CA -0.195 61.969 62.100 0.106 0.000 0.995 20 T CB 0.973 69.867 68.868 0.043 0.000 1.260 20 T HN 0.347 nan 8.240 nan 0.000 0.581 21 S N -0.239 115.515 115.700 0.089 0.000 2.442 21 S HA -0.044 4.425 4.470 -0.000 0.000 0.236 21 S C 1.364 176.038 174.600 0.123 0.000 1.007 21 S CA 0.464 58.716 58.200 0.087 0.000 0.965 21 S CB -0.652 62.584 63.200 0.060 0.000 0.773 21 S HN 0.722 nan 8.310 nan 0.000 0.504 22 K N 1.705 122.217 120.400 0.187 0.000 2.476 22 K HA 0.377 4.697 4.320 -0.000 0.000 0.196 22 K C 1.012 177.794 176.600 0.303 0.000 1.025 22 K CA 0.266 56.709 56.287 0.260 0.000 1.138 22 K CB -0.026 32.669 32.500 0.326 0.000 0.860 22 K HN 0.539 nan 8.250 nan 0.000 0.515 23 G N 1.431 110.375 108.800 0.241 0.000 2.447 23 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.220 23 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.220 23 G C -1.353 173.610 174.900 0.105 0.000 1.261 23 G CA -0.910 44.253 45.100 0.104 0.000 1.000 23 G HN 0.182 nan 8.290 nan 0.000 0.515 24 E N -0.487 119.651 120.200 -0.104 0.000 2.283 24 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 24 E C -0.918 175.465 176.600 -0.361 0.000 1.027 24 E CA -0.083 56.272 56.400 -0.075 0.000 0.843 24 E CB 0.866 30.535 29.700 -0.052 0.000 1.062 24 E HN 0.299 nan 8.360 nan 0.000 0.401 25 F N -0.120 119.855 119.950 0.043 0.000 2.613 25 F HA 0.266 4.790 4.527 -0.005 0.000 0.314 25 F C 0.331 176.148 175.800 0.029 0.000 1.075 25 F CA -0.769 57.255 58.000 0.039 0.000 0.945 25 F CB 1.982 40.988 39.000 0.011 0.000 1.310 25 F HN 0.149 nan 8.300 nan 0.000 0.467 26 T N 3.141 117.812 114.554 0.195 0.000 2.856 26 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 26 T C -0.540 174.223 174.700 0.106 0.000 0.980 26 T CA -0.302 61.862 62.100 0.108 0.000 1.091 26 T CB 0.678 69.578 68.868 0.053 0.000 0.936 26 T HN 0.562 nan 8.240 nan 0.000 0.503 27 M N 3.969 123.597 119.600 0.047 0.000 2.464 27 M HA 0.676 5.156 4.480 -0.000 0.000 0.308 27 M C -1.972 174.279 176.300 -0.081 0.000 1.127 27 M CA -1.153 54.148 55.300 0.002 0.000 0.913 27 M CB 1.686 34.295 32.600 0.016 0.000 1.689 27 M HN 0.485 nan 8.290 nan 0.000 0.445 28 L N 4.095 125.238 121.223 -0.132 0.000 2.298 28 L HA 0.758 5.098 4.340 -0.000 0.000 0.284 28 L C -0.209 176.399 176.870 -0.437 0.000 1.013 28 L CA 0.101 54.801 54.840 -0.234 0.000 0.824 28 L CB 1.489 43.455 42.059 -0.154 0.000 1.221 28 L HN 0.786 nan 8.230 nan 0.000 0.418 29 G N 3.587 111.895 108.800 -0.819 0.000 2.432 29 G HA2 0.446 4.406 3.960 -0.000 0.000 0.257 29 G HA3 0.446 4.406 3.960 -0.000 0.000 0.257 29 G C 0.359 174.836 174.900 -0.704 0.000 1.238 29 G CA -0.310 43.883 45.100 -1.512 0.000 0.838 29 G HN 0.576 nan 8.290 nan 0.000 0.547 30 V N 1.510 121.159 119.914 -0.441 0.000 2.908 30 V HA 0.257 4.377 4.120 -0.000 0.000 0.240 30 V C 0.453 176.583 176.094 0.060 0.000 1.117 30 V CA 1.603 63.761 62.300 -0.236 0.000 1.133 30 V CB -0.595 31.010 31.823 -0.362 0.000 0.857 30 V HN 1.059 nan 8.190 nan 0.000 0.478 31 H N -3.192 115.896 119.070 0.029 0.000 3.057 31 H HA 0.318 4.874 4.556 0.001 0.000 0.308 31 H C -0.360 175.094 175.328 0.209 0.000 1.276 31 H CA -0.325 55.797 56.048 0.123 0.000 1.325 31 H CB 0.303 30.107 29.762 0.069 0.000 1.963 31 H HN -0.026 nan 8.280 nan 0.000 0.524 32 D N 1.536 122.067 120.400 0.218 0.000 4.049 32 D HA -0.305 4.335 4.640 -0.000 0.000 0.154 32 D C 0.529 176.833 176.300 0.006 0.000 0.764 32 D CA 2.194 56.239 54.000 0.076 0.000 1.058 32 D CB -0.903 39.939 40.800 0.069 0.000 0.472 32 D HN 0.867 nan 8.370 nan 0.000 0.449 33 N N 0.936 119.607 118.700 -0.050 0.000 2.275 33 N HA 0.170 4.910 4.740 -0.000 0.000 0.236 33 N C -0.484 175.058 175.510 0.054 0.000 1.154 33 N CA 0.018 53.048 53.050 -0.032 0.000 0.866 33 N CB 0.618 39.068 38.487 -0.061 0.000 1.093 33 N HN 0.143 nan 8.380 nan 0.000 0.515 34 V N 0.716 120.627 119.914 -0.006 0.000 2.370 34 V HA 0.806 4.926 4.120 -0.000 0.000 0.283 34 V C 0.183 176.261 176.094 -0.026 0.000 1.023 34 V CA -0.803 61.453 62.300 -0.073 0.000 0.857 34 V CB 0.746 32.361 31.823 -0.347 0.000 0.985 34 V HN 0.477 nan 8.190 nan 0.000 0.443 35 A N 5.924 128.736 122.820 -0.013 0.000 2.437 35 A HA 1.011 5.331 4.320 -0.000 0.000 0.292 35 A C -0.742 176.814 177.584 -0.048 0.000 1.173 35 A CA -0.756 51.201 52.037 -0.134 0.000 0.785 35 A CB 1.849 20.789 19.000 -0.099 0.000 1.351 35 A HN 0.958 nan 8.150 nan 0.000 0.431 36 I N -2.007 118.522 120.570 -0.069 0.000 2.828 36 I HA 0.870 5.040 4.170 -0.000 0.000 0.302 36 I C -1.503 174.598 176.117 -0.028 0.000 1.101 36 I CA -0.925 60.378 61.300 0.004 0.000 1.031 36 I CB 1.961 40.014 38.000 0.089 0.000 1.231 36 I HN 0.564 nan 8.210 nan 0.000 0.427 37 L N 3.011 124.211 121.223 -0.039 0.000 2.518 37 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 37 L C -2.721 174.071 176.870 -0.129 0.000 0.980 37 L CA -1.804 52.978 54.840 -0.097 0.000 0.837 37 L CB 3.343 45.291 42.059 -0.186 0.000 1.410 37 L HN 0.391 nan 8.230 nan 0.000 0.410 38 P HA 0.080 nan 4.420 nan 0.000 0.267 38 P C 0.393 177.518 177.300 -0.292 0.000 1.205 38 P CA 0.005 62.981 63.100 -0.205 0.000 0.765 38 P CB 0.708 32.208 31.700 -0.332 0.000 0.828 39 T N 1.521 115.992 114.554 -0.138 0.000 2.721 39 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 39 T C 1.440 176.078 174.700 -0.104 0.000 1.038 39 T CA 1.799 63.837 62.100 -0.102 0.000 1.145 39 T CB -0.974 67.874 68.868 -0.032 0.000 0.858 39 T HN 0.638 nan 8.240 nan 0.000 0.459 40 H N 0.457 119.491 119.070 -0.060 0.000 2.567 40 H HA 0.371 4.927 4.556 0.001 0.000 0.276 40 H C 2.053 177.322 175.328 -0.099 0.000 1.016 40 H CA 0.719 56.745 56.048 -0.036 0.000 1.186 40 H CB -0.332 29.448 29.762 0.030 0.000 1.351 40 H HN 0.402 nan 8.280 nan 0.000 0.605 41 A N 1.027 123.502 122.820 -0.575 0.000 1.968 41 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 41 A C 1.573 178.956 177.584 -0.335 0.000 1.169 41 A CA 0.932 52.467 52.037 -0.836 0.000 0.638 41 A CB -0.487 17.712 19.000 -1.336 0.000 0.812 41 A HN 0.494 nan 8.150 nan 0.000 0.446 42 S N -0.211 115.360 115.700 -0.214 0.000 3.667 42 S HA -0.089 4.381 4.470 -0.000 0.000 0.405 42 S C -2.024 172.524 174.600 -0.088 0.000 0.913 42 S CA 0.325 58.466 58.200 -0.098 0.000 1.288 42 S CB -1.133 62.050 63.200 -0.028 0.000 0.905 42 S HN 0.610 nan 8.310 nan 0.000 0.550 43 P HA 0.372 nan 4.420 nan 0.000 0.271 43 P C 1.105 178.383 177.300 -0.036 0.000 1.216 43 P CA 0.173 63.231 63.100 -0.071 0.000 0.776 43 P CB 0.742 32.394 31.700 -0.080 0.000 0.881 44 G N 2.815 111.605 108.800 -0.017 0.000 3.229 44 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.165 44 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.165 44 G C 0.882 175.778 174.900 -0.007 0.000 1.753 44 G CA 0.054 45.149 45.100 -0.008 0.000 1.054 44 G HN 0.618 nan 8.290 nan 0.000 0.544 45 E N -0.816 119.383 120.200 -0.001 0.000 2.299 45 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 45 E C 0.982 177.583 176.600 0.001 0.000 0.998 45 E CA 0.885 57.285 56.400 -0.000 0.000 0.851 45 E CB 0.029 29.730 29.700 0.002 0.000 0.795 45 E HN 0.329 nan 8.360 nan 0.000 0.492 46 S N -0.227 115.475 115.700 0.003 0.000 2.685 46 S HA 0.675 5.144 4.470 -0.000 0.000 0.282 46 S C -0.807 173.798 174.600 0.009 0.000 1.159 46 S CA -1.041 57.163 58.200 0.006 0.000 0.833 46 S CB 2.026 65.231 63.200 0.008 0.000 1.151 46 S HN 0.231 nan 8.310 nan 0.000 0.485 47 I N 0.542 121.120 120.570 0.015 0.000 2.827 47 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 47 I C -1.729 174.407 176.117 0.031 0.000 1.235 47 I CA -1.130 60.184 61.300 0.022 0.000 1.021 47 I CB 2.189 40.199 38.000 0.017 0.000 1.259 47 I HN 0.623 nan 8.210 nan 0.000 0.427 48 V N 7.456 127.395 119.914 0.041 0.000 2.353 48 V HA 0.350 4.470 4.120 -0.000 0.000 0.264 48 V C 0.141 176.265 176.094 0.051 0.000 1.049 48 V CA -0.158 62.166 62.300 0.041 0.000 0.896 48 V CB 0.765 32.613 31.823 0.041 0.000 1.025 48 V HN 0.357 nan 8.190 nan 0.000 0.475 49 I N 4.519 125.117 120.570 0.046 0.000 2.312 49 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 49 I C 0.157 176.302 176.117 0.047 0.000 1.008 49 I CA -0.434 60.901 61.300 0.058 0.000 1.226 49 I CB 1.057 39.096 38.000 0.065 0.000 1.371 49 I HN 0.571 nan 8.210 nan 0.000 0.468 50 D N 5.957 126.387 120.400 0.050 0.000 2.697 50 D HA -0.201 4.438 4.640 -0.000 0.000 0.235 50 D C 1.136 177.451 176.300 0.026 0.000 1.167 50 D CA 1.617 55.639 54.000 0.037 0.000 0.656 50 D CB -0.780 40.042 40.800 0.037 0.000 1.025 50 D HN 1.119 nan 8.370 nan 0.000 0.419 51 G N -0.370 108.445 108.800 0.026 0.000 2.225 51 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 51 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 51 G C 0.375 175.285 174.900 0.017 0.000 0.988 51 G CA 0.665 45.777 45.100 0.019 0.000 0.625 51 G HN 0.644 nan 8.290 nan 0.000 0.527 52 K N 1.137 121.547 120.400 0.017 0.000 2.307 52 K HA 0.508 4.827 4.320 -0.000 0.000 0.263 52 K C -0.098 176.511 176.600 0.014 0.000 0.973 52 K CA -0.625 55.669 56.287 0.012 0.000 0.846 52 K CB 1.012 33.515 32.500 0.005 0.000 1.100 52 K HN 0.227 nan 8.250 nan 0.000 0.438 53 E N 3.215 123.422 120.200 0.012 0.000 2.351 53 E HA 0.102 4.452 4.350 -0.000 0.000 0.266 53 E C -1.216 175.389 176.600 0.008 0.000 1.031 53 E CA -0.334 56.074 56.400 0.013 0.000 0.911 53 E CB 0.733 30.440 29.700 0.011 0.000 0.986 53 E HN 0.272 nan 8.360 nan 0.000 0.446 54 V N 4.567 124.487 119.914 0.010 0.000 2.735 54 V HA 0.228 4.348 4.120 -0.000 0.000 0.310 54 V C -0.409 175.689 176.094 0.006 0.000 1.061 54 V CA -0.884 61.419 62.300 0.005 0.000 0.913 54 V CB 2.000 33.827 31.823 0.007 0.000 1.005 54 V HN 0.733 nan 8.190 nan 0.000 0.428 55 E N 3.194 123.395 120.200 0.002 0.000 2.313 55 E HA 0.442 4.792 4.350 -0.000 0.000 0.276 55 E C -0.830 175.772 176.600 0.003 0.000 1.031 55 E CA -0.296 56.105 56.400 0.002 0.000 0.857 55 E CB 1.556 31.256 29.700 -0.000 0.000 1.040 55 E HN 0.491 nan 8.360 nan 0.000 0.408 56 I N 4.535 125.107 120.570 0.003 0.000 2.352 56 I HA -0.004 4.166 4.170 -0.000 0.000 0.290 56 I C 1.077 177.195 176.117 0.002 0.000 1.036 56 I CA -0.016 61.286 61.300 0.003 0.000 1.336 56 I CB 0.708 38.708 38.000 -0.000 0.000 1.407 56 I HN 0.543 nan 8.210 nan 0.000 0.497 57 L N 4.285 125.510 121.223 0.003 0.000 2.209 57 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 57 L C 0.198 177.071 176.870 0.004 0.000 1.094 57 L CA 0.874 55.715 54.840 0.003 0.000 0.790 57 L CB -0.045 42.016 42.059 0.004 0.000 0.932 57 L HN 0.648 nan 8.230 nan 0.000 0.447 58 D N -1.052 119.351 120.400 0.006 0.000 2.837 58 D HA 0.564 5.204 4.640 -0.000 0.000 0.220 58 D C -1.423 174.879 176.300 0.003 0.000 1.236 58 D CA -0.247 53.756 54.000 0.005 0.000 0.838 58 D CB 2.010 42.817 40.800 0.011 0.000 1.647 58 D HN -0.021 nan 8.370 nan 0.000 0.486 59 A N 3.191 126.010 122.820 -0.003 0.000 2.569 59 A HA 0.494 4.814 4.320 -0.000 0.000 0.282 59 A C -0.995 176.580 177.584 -0.015 0.000 1.165 59 A CA -0.797 51.234 52.037 -0.010 0.000 0.747 59 A CB 0.716 19.704 19.000 -0.019 0.000 1.215 59 A HN 0.352 nan 8.150 nan 0.000 0.431 60 K N 2.681 123.073 120.400 -0.014 0.000 2.281 60 K HA 0.656 4.976 4.320 -0.000 0.000 0.272 60 K C -0.025 176.548 176.600 -0.045 0.000 1.048 60 K CA -0.318 55.954 56.287 -0.025 0.000 0.898 60 K CB 1.038 33.527 32.500 -0.018 0.000 1.128 60 K HN 0.764 nan 8.250 nan 0.000 0.460 61 A N 5.936 128.726 122.820 -0.051 0.000 2.362 61 A HA 0.331 4.651 4.320 -0.000 0.000 0.276 61 A C -0.245 177.283 177.584 -0.093 0.000 1.153 61 A CA -0.604 51.394 52.037 -0.065 0.000 0.813 61 A CB 0.138 19.108 19.000 -0.049 0.000 1.081 61 A HN 0.790 nan 8.150 nan 0.000 0.507 62 L N 2.114 123.254 121.223 -0.137 0.000 2.379 62 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 62 L C 0.372 177.142 176.870 -0.168 0.000 1.084 62 L CA -0.246 54.471 54.840 -0.205 0.000 0.802 62 L CB 1.086 42.913 42.059 -0.386 0.000 1.175 62 L HN 0.786 nan 8.230 nan 0.000 0.448 63 E N -0.133 119.973 120.200 -0.156 0.000 2.413 63 E HA 0.208 4.558 4.350 -0.000 0.000 0.277 63 E C -1.596 174.952 176.600 -0.087 0.000 0.958 63 E CA -0.825 55.516 56.400 -0.098 0.000 0.779 63 E CB 2.349 32.016 29.700 -0.055 0.000 1.278 63 E HN 0.656 nan 8.360 nan 0.000 0.456 64 D N 0.117 120.491 120.400 -0.043 0.000 2.440 64 D HA 0.080 4.720 4.640 -0.000 0.000 0.269 64 D C 1.111 177.411 176.300 0.000 0.000 1.249 64 D CA 0.078 54.071 54.000 -0.012 0.000 1.055 64 D CB -0.051 40.756 40.800 0.013 0.000 1.104 64 D HN 0.488 nan 8.370 nan 0.000 0.561 65 Q N -0.961 118.848 119.800 0.015 0.000 2.368 65 Q HA 0.095 4.435 4.340 -0.000 0.000 0.210 65 Q C 1.932 177.942 176.000 0.016 0.000 0.982 65 Q CA 2.060 57.872 55.803 0.014 0.000 0.884 65 Q CB -0.980 27.770 28.738 0.019 0.000 0.933 65 Q HN 0.712 nan 8.270 nan 0.000 0.460 66 A N -1.601 121.235 122.820 0.027 0.000 2.308 66 A HA 0.521 4.841 4.320 -0.000 0.000 0.217 66 A C 1.936 179.533 177.584 0.021 0.000 1.216 66 A CA 1.047 53.101 52.037 0.029 0.000 0.864 66 A CB -0.192 18.839 19.000 0.051 0.000 0.902 66 A HN 1.647 nan 8.150 nan 0.000 0.499 67 G N -0.968 107.839 108.800 0.013 0.000 2.176 67 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 67 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 67 G C 0.347 175.253 174.900 0.010 0.000 0.979 67 G CA 0.390 45.492 45.100 0.004 0.000 0.641 67 G HN 0.653 nan 8.290 nan 0.000 0.530 68 T N 0.863 115.435 114.554 0.031 0.000 2.884 68 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 68 T C 0.486 175.192 174.700 0.010 0.000 0.998 68 T CA 0.052 62.180 62.100 0.046 0.000 1.124 68 T CB 1.318 70.260 68.868 0.123 0.000 0.931 68 T HN 0.465 nan 8.240 nan 0.000 0.531 69 N N 1.885 120.588 118.700 0.005 0.000 2.458 69 N HA 0.024 4.764 4.740 -0.000 0.000 0.258 69 N C 0.538 176.029 175.510 -0.031 0.000 1.219 69 N CA 0.128 53.167 53.050 -0.017 0.000 0.902 69 N CB 0.205 38.689 38.487 -0.004 0.000 1.076 69 N HN 0.575 nan 8.380 nan 0.000 0.455 70 L N 1.790 122.974 121.223 -0.066 0.000 2.590 70 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 70 L C 0.668 177.512 176.870 -0.043 0.000 1.099 70 L CA 0.117 54.910 54.840 -0.079 0.000 0.872 70 L CB -0.222 41.728 42.059 -0.183 0.000 1.088 70 L HN 0.692 nan 8.230 nan 0.000 0.479 71 E N 0.634 120.816 120.200 -0.030 0.000 3.286 71 E HA -0.238 4.112 4.350 -0.000 0.000 0.292 71 E C -0.286 176.310 176.600 -0.007 0.000 0.928 71 E CA 0.632 57.037 56.400 0.008 0.000 0.982 71 E CB -1.564 28.167 29.700 0.052 0.000 1.500 71 E HN 0.482 nan 8.360 nan 0.000 0.441 72 I N 0.766 121.306 120.570 -0.049 0.000 2.362 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 72 I C 0.048 176.126 176.117 -0.064 0.000 0.994 72 I CA -0.577 60.698 61.300 -0.041 0.000 1.158 72 I CB 1.938 39.908 38.000 -0.050 0.000 1.315 72 I HN -0.113 nan 8.210 nan 0.000 0.451 73 T N 7.175 121.701 114.554 -0.047 0.000 2.758 73 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 73 T C 0.049 174.746 174.700 -0.006 0.000 0.981 73 T CA -0.331 61.741 62.100 -0.047 0.000 0.965 73 T CB 0.676 69.503 68.868 -0.068 0.000 0.927 73 T HN 0.266 nan 8.240 nan 0.000 0.448 74 I N 5.625 126.204 120.570 0.016 0.000 2.337 74 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 74 I C 0.460 176.598 176.117 0.036 0.000 1.046 74 I CA -0.576 60.768 61.300 0.072 0.000 1.324 74 I CB 0.373 38.443 38.000 0.116 0.000 1.409 74 I HN 0.563 nan 8.210 nan 0.000 0.494 75 I N 2.656 123.243 120.570 0.028 0.000 2.412 75 I HA 0.503 4.673 4.170 -0.000 0.000 0.296 75 I C -0.323 175.811 176.117 0.029 0.000 0.987 75 I CA -0.304 61.006 61.300 0.018 0.000 1.180 75 I CB 1.737 39.739 38.000 0.004 0.000 1.340 75 I HN 0.302 nan 8.210 nan 0.000 0.455 76 T N 7.428 121.995 114.554 0.022 0.000 2.749 76 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 76 T C -0.006 174.704 174.700 0.016 0.000 0.970 76 T CA -0.495 61.615 62.100 0.017 0.000 0.980 76 T CB 0.974 69.849 68.868 0.013 0.000 0.924 76 T HN 0.304 nan 8.240 nan 0.000 0.456 77 L N 2.874 124.109 121.223 0.020 0.000 2.360 77 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 77 L C 0.731 177.595 176.870 -0.010 0.000 1.057 77 L CA -0.610 54.236 54.840 0.011 0.000 0.803 77 L CB 1.185 43.258 42.059 0.024 0.000 1.207 77 L HN 0.623 nan 8.230 nan 0.000 0.445 78 K N 3.048 123.441 120.400 -0.011 0.000 2.222 78 K HA 0.319 4.639 4.320 -0.000 0.000 0.243 78 K C -0.575 176.007 176.600 -0.029 0.000 1.160 78 K CA -0.141 56.136 56.287 -0.017 0.000 1.090 78 K CB 0.179 32.673 32.500 -0.010 0.000 1.694 78 K HN 0.542 nan 8.250 nan 0.000 0.361 79 R N 1.382 121.854 120.500 -0.047 0.000 2.579 79 R HA 0.033 4.372 4.340 -0.000 0.000 0.260 79 R C 0.420 176.668 176.300 -0.087 0.000 1.103 79 R CA -0.388 55.673 56.100 -0.066 0.000 0.942 79 R CB 0.721 30.974 30.300 -0.079 0.000 1.251 79 R HN 0.607 nan 8.270 nan 0.000 0.450 80 N N 1.522 120.177 118.700 -0.075 0.000 2.364 80 N HA -0.203 4.537 4.740 -0.000 0.000 0.183 80 N C 0.228 175.673 175.510 -0.108 0.000 1.022 80 N CA 0.560 53.566 53.050 -0.073 0.000 0.883 80 N CB 0.041 38.496 38.487 -0.053 0.000 0.965 80 N HN 0.615 nan 8.380 nan 0.000 0.438 81 E N 1.176 121.286 120.200 -0.150 0.000 2.481 81 E HA -0.080 4.270 4.350 -0.000 0.000 0.263 81 E C -0.731 175.684 176.600 -0.307 0.000 0.992 81 E CA 0.259 56.526 56.400 -0.221 0.000 0.938 81 E CB 0.492 30.026 29.700 -0.277 0.000 0.933 81 E HN 0.063 nan 8.360 nan 0.000 0.453 82 K N 3.960 124.185 120.400 -0.291 0.000 2.541 82 K HA 0.290 4.609 4.320 -0.000 0.000 0.250 82 K C -0.912 175.575 176.600 -0.188 0.000 0.950 82 K CA -0.697 55.444 56.287 -0.245 0.000 0.805 82 K CB 0.859 33.309 32.500 -0.084 0.000 1.166 82 K HN 0.331 nan 8.250 nan 0.000 0.430 83 F N 1.353 121.299 119.950 -0.006 0.000 2.406 83 F HA 0.336 4.862 4.527 -0.002 0.000 0.327 83 F C 1.529 177.342 175.800 0.021 0.000 1.153 83 F CA -0.381 57.618 58.000 -0.002 0.000 1.218 83 F CB 0.489 39.481 39.000 -0.014 0.000 1.215 83 F HN 0.134 nan 8.300 nan 0.000 0.570 84 R N 0.578 121.221 120.500 0.238 0.000 2.594 84 R HA 0.073 4.413 4.340 -0.000 0.000 0.272 84 R C -0.628 175.777 176.300 0.175 0.000 1.074 84 R CA -0.603 55.590 56.100 0.155 0.000 1.105 84 R CB 0.267 30.627 30.300 0.101 0.000 1.008 84 R HN 0.455 nan 8.270 nan 0.000 0.472 85 D N 3.627 124.125 120.400 0.163 0.000 2.359 85 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 85 D C 0.966 177.356 176.300 0.151 0.000 1.264 85 D CA -0.158 53.933 54.000 0.153 0.000 0.911 85 D CB 0.410 41.275 40.800 0.107 0.000 1.056 85 D HN 0.538 nan 8.370 nan 0.000 0.499 86 I N 0.815 121.464 120.570 0.132 0.000 3.684 86 I HA 0.100 4.270 4.170 -0.000 0.000 0.304 86 I C 1.662 177.841 176.117 0.103 0.000 1.278 86 I CA -0.336 61.076 61.300 0.187 0.000 1.272 86 I CB 0.131 38.217 38.000 0.143 0.000 1.029 86 I HN 0.040 nan 8.210 nan 0.000 0.458 87 R N 1.699 122.214 120.500 0.025 0.000 2.117 87 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 87 R C -0.418 175.854 176.300 -0.048 0.000 1.143 87 R CA 1.785 57.877 56.100 -0.012 0.000 0.968 87 R CB -1.733 28.552 30.300 -0.026 0.000 0.863 87 R HN 0.408 nan 8.270 nan 0.000 0.444 88 P HA -0.122 nan 4.420 nan 0.000 0.222 88 P C 0.360 177.385 177.300 -0.458 0.000 1.147 88 P CA 1.163 64.111 63.100 -0.253 0.000 0.790 88 P CB 0.090 31.618 31.700 -0.286 0.000 0.780 89 H N -1.783 117.180 119.070 -0.178 0.000 2.529 89 H HA 0.241 4.798 4.556 0.001 0.000 0.277 89 H C 0.641 175.900 175.328 -0.115 0.000 1.004 89 H CA 0.035 55.941 56.048 -0.238 0.000 1.167 89 H CB 0.168 29.640 29.762 -0.483 0.000 1.445 89 H HN 0.216 nan 8.280 nan 0.000 0.554 90 I N 4.127 124.687 120.570 -0.017 0.000 2.336 90 I HA 0.179 4.349 4.170 -0.000 0.000 0.292 90 I C -2.054 174.053 176.117 -0.018 0.000 0.991 90 I CA -2.060 59.250 61.300 0.017 0.000 1.227 90 I CB 1.955 39.995 38.000 0.067 0.000 1.366 90 I HN -0.139 nan 8.210 nan 0.000 0.466 91 P HA 0.029 nan 4.420 nan 0.000 0.269 91 P C 0.615 177.878 177.300 -0.061 0.000 1.215 91 P CA -0.116 62.959 63.100 -0.042 0.000 0.780 91 P CB 0.643 32.326 31.700 -0.029 0.000 0.898 92 T N -1.802 112.712 114.554 -0.067 0.000 3.067 92 T HA 0.011 4.361 4.350 -0.000 0.000 0.261 92 T C 0.684 175.325 174.700 -0.098 0.000 1.110 92 T CA 0.633 62.682 62.100 -0.084 0.000 1.113 92 T CB -0.141 68.687 68.868 -0.067 0.000 0.917 92 T HN 0.453 nan 8.240 nan 0.000 0.499 93 Q N -0.098 119.656 119.800 -0.076 0.000 2.433 93 Q HA 0.572 4.911 4.340 -0.000 0.000 0.279 93 Q C -1.099 174.867 176.000 -0.056 0.000 1.105 93 Q CA -1.369 54.393 55.803 -0.068 0.000 0.815 93 Q CB 1.706 30.418 28.738 -0.043 0.000 1.403 93 Q HN 0.109 nan 8.270 nan 0.000 0.435 94 I N 1.510 122.052 120.570 -0.047 0.000 2.845 94 I HA -0.057 4.113 4.170 -0.000 0.000 0.296 94 I C 0.195 176.310 176.117 -0.003 0.000 1.216 94 I CA 1.170 62.459 61.300 -0.019 0.000 1.438 94 I CB 0.094 38.091 38.000 -0.006 0.000 1.342 94 I HN 0.482 nan 8.210 nan 0.000 0.577 95 T N 6.601 121.163 114.554 0.013 0.000 2.841 95 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 95 T C -0.267 174.453 174.700 0.034 0.000 0.991 95 T CA -0.784 61.327 62.100 0.018 0.000 0.966 95 T CB 1.125 70.001 68.868 0.013 0.000 0.962 95 T HN 0.473 nan 8.240 nan 0.000 0.438 96 E N 1.148 121.368 120.200 0.033 0.000 2.232 96 E HA 0.707 5.057 4.350 -0.000 0.000 0.265 96 E C -0.293 176.329 176.600 0.037 0.000 1.001 96 E CA -0.869 55.557 56.400 0.044 0.000 0.870 96 E CB 1.846 31.572 29.700 0.044 0.000 1.175 96 E HN 0.479 nan 8.360 nan 0.000 0.407 97 T N -0.156 114.423 114.554 0.040 0.000 2.889 97 T HA 0.171 4.521 4.350 -0.000 0.000 0.315 97 T C -0.302 174.418 174.700 0.034 0.000 1.291 97 T CA -0.597 61.523 62.100 0.033 0.000 1.028 97 T CB 1.376 70.262 68.868 0.029 0.000 1.235 97 T HN 0.412 nan 8.240 nan 0.000 0.491 98 N N 1.497 120.215 118.700 0.029 0.000 2.422 98 N HA 0.144 4.884 4.740 -0.000 0.000 0.181 98 N C -0.420 175.102 175.510 0.020 0.000 1.080 98 N CA 0.287 53.353 53.050 0.027 0.000 0.893 98 N CB 0.379 38.880 38.487 0.023 0.000 0.973 98 N HN 0.589 nan 8.380 nan 0.000 0.456 99 D N -0.266 120.145 120.400 0.018 0.000 2.468 99 D HA 0.330 4.970 4.640 -0.000 0.000 0.272 99 D C -0.531 175.774 176.300 0.008 0.000 1.221 99 D CA -0.411 53.596 54.000 0.011 0.000 0.860 99 D CB 0.119 40.931 40.800 0.019 0.000 1.190 99 D HN 0.147 nan 8.370 nan 0.000 0.509 100 G N 0.504 109.290 108.800 -0.024 0.000 2.412 100 G HA2 0.566 4.526 3.960 -0.000 0.000 0.318 100 G HA3 0.566 4.526 3.960 -0.000 0.000 0.318 100 G C -0.630 174.215 174.900 -0.092 0.000 1.146 100 G CA -0.463 44.606 45.100 -0.052 0.000 0.882 100 G HN 0.242 nan 8.290 nan 0.000 0.501 101 V N 1.723 121.601 119.914 -0.061 0.000 2.604 101 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 101 V C -0.523 175.483 176.094 -0.147 0.000 1.043 101 V CA -0.805 61.457 62.300 -0.063 0.000 0.888 101 V CB 1.632 33.541 31.823 0.144 0.000 0.995 101 V HN 0.706 nan 8.190 nan 0.000 0.429 102 L N 6.241 127.310 121.223 -0.256 0.000 2.295 102 L HA 0.685 5.024 4.340 -0.000 0.000 0.285 102 L C -0.685 176.032 176.870 -0.255 0.000 1.035 102 L CA 0.267 54.921 54.840 -0.309 0.000 0.806 102 L CB 1.061 42.829 42.059 -0.485 0.000 1.214 102 L HN 0.552 nan 8.230 nan 0.000 0.426 103 I N 5.782 126.199 120.570 -0.256 0.000 2.406 103 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 103 I C -0.868 175.098 176.117 -0.252 0.000 0.999 103 I CA -0.778 60.301 61.300 -0.369 0.000 1.124 103 I CB 1.876 39.610 38.000 -0.444 0.000 1.289 103 I HN 0.289 nan 8.210 nan 0.000 0.441 104 V N 4.990 124.768 119.914 -0.226 0.000 2.735 104 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 104 V C -0.599 175.451 176.094 -0.074 0.000 1.061 104 V CA -0.643 61.583 62.300 -0.123 0.000 0.913 104 V CB 2.249 33.999 31.823 -0.121 0.000 1.005 104 V HN 0.756 nan 8.190 nan 0.000 0.428 105 N N 2.383 121.071 118.700 -0.020 0.000 2.685 105 N HA 0.438 5.178 4.740 -0.000 0.000 0.252 105 N C -0.674 174.860 175.510 0.041 0.000 1.261 105 N CA -0.078 52.976 53.050 0.006 0.000 0.768 105 N CB 1.473 39.947 38.487 -0.021 0.000 1.304 105 N HN 0.912 nan 8.380 nan 0.000 0.536 106 T N -1.602 112.995 114.554 0.072 0.000 2.864 106 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 106 T C 1.267 175.978 174.700 0.020 0.000 1.082 106 T CA -0.103 62.031 62.100 0.056 0.000 1.009 106 T CB 0.818 69.735 68.868 0.081 0.000 1.234 106 T HN 0.140 nan 8.240 nan 0.000 0.526 107 S N -0.253 115.440 115.700 -0.011 0.000 2.447 107 S HA -0.098 4.371 4.470 -0.000 0.000 0.233 107 S C 1.699 176.230 174.600 -0.116 0.000 1.006 107 S CA 0.992 59.165 58.200 -0.044 0.000 0.957 107 S CB -0.554 62.625 63.200 -0.036 0.000 0.773 107 S HN 0.769 nan 8.310 nan 0.000 0.507 108 K N -0.314 119.972 120.400 -0.191 0.000 2.262 108 K HA 0.100 4.419 4.320 -0.000 0.000 0.200 108 K C -0.701 175.427 176.600 -0.787 0.000 1.049 108 K CA 0.450 56.443 56.287 -0.490 0.000 0.979 108 K CB 0.210 32.358 32.500 -0.586 0.000 0.773 108 K HN 0.529 nan 8.250 nan 0.000 0.474 109 Y N 0.775 121.069 120.300 -0.011 0.000 2.544 109 Y HA 0.325 4.874 4.550 -0.002 0.000 0.347 109 Y C -2.662 173.229 175.900 -0.014 0.000 1.089 109 Y CA -2.969 55.125 58.100 -0.009 0.000 1.230 109 Y CB 1.088 39.540 38.460 -0.014 0.000 1.101 109 Y HN 0.004 nan 8.280 nan 0.000 0.641 110 P HA 0.067 nan 4.420 nan 0.000 0.276 110 P C -0.239 177.098 177.300 0.061 0.000 1.230 110 P CA -0.129 63.002 63.100 0.052 0.000 0.776 110 P CB 0.583 32.300 31.700 0.028 0.000 0.888 111 N N 1.296 120.015 118.700 0.032 0.000 2.725 111 N HA -0.228 4.512 4.740 -0.000 0.000 0.280 111 N C -0.315 175.233 175.510 0.062 0.000 1.017 111 N CA 1.016 54.076 53.050 0.016 0.000 0.813 111 N CB -0.708 37.824 38.487 0.075 0.000 0.931 111 N HN 0.579 nan 8.380 nan 0.000 0.570 112 M N 1.712 121.301 119.600 -0.019 0.000 2.364 112 M HA 0.369 4.849 4.480 -0.000 0.000 0.334 112 M C -1.343 174.911 176.300 -0.077 0.000 1.107 112 M CA -0.697 54.636 55.300 0.055 0.000 0.988 112 M CB 1.120 33.761 32.600 0.069 0.000 1.673 112 M HN 0.103 nan 8.290 nan 0.000 0.441 113 Y N 2.945 123.235 120.300 -0.017 0.000 2.429 113 Y HA 0.694 5.242 4.550 -0.003 0.000 0.342 113 Y C -0.689 175.156 175.900 -0.093 0.000 1.004 113 Y CA -0.858 57.220 58.100 -0.037 0.000 1.075 113 Y CB 2.095 40.570 38.460 0.025 0.000 1.214 113 Y HN 0.389 nan 8.280 nan 0.000 0.455 114 V N 4.654 124.554 119.914 -0.023 0.000 2.577 114 V HA 0.321 4.440 4.120 -0.000 0.000 0.294 114 V C -2.570 173.390 176.094 -0.224 0.000 1.052 114 V CA -1.889 60.318 62.300 -0.155 0.000 0.891 114 V CB 2.062 33.694 31.823 -0.319 0.000 1.017 114 V HN 0.562 nan 8.190 nan 0.000 0.436 115 P HA 0.139 nan 4.420 nan 0.000 0.271 115 P C 0.505 177.684 177.300 -0.202 0.000 1.226 115 P CA 0.222 63.231 63.100 -0.151 0.000 0.765 115 P CB 1.785 33.418 31.700 -0.111 0.000 0.835 116 V N 0.016 119.786 119.914 -0.240 0.000 3.605 116 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 116 V C 0.933 176.995 176.094 -0.053 0.000 1.386 116 V CA 0.648 62.814 62.300 -0.223 0.000 1.053 116 V CB -0.746 30.801 31.823 -0.460 0.000 0.857 116 V HN 0.842 nan 8.190 nan 0.000 0.436 117 G N 0.726 109.496 108.800 -0.050 0.000 2.484 117 G HA2 0.166 4.126 3.960 -0.000 0.000 0.225 117 G HA3 0.166 4.126 3.960 -0.000 0.000 0.225 117 G C 0.252 175.161 174.900 0.015 0.000 1.250 117 G CA -0.058 45.041 45.100 -0.001 0.000 0.926 117 G HN 1.759 nan 8.290 nan 0.000 0.581 118 A N -0.870 121.976 122.820 0.044 0.000 2.477 118 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 118 A C 0.311 177.952 177.584 0.095 0.000 1.078 118 A CA 0.813 52.885 52.037 0.058 0.000 0.770 118 A CB 0.571 19.608 19.000 0.060 0.000 1.011 118 A HN 1.850 nan 8.150 nan 0.000 0.494 119 V N 3.635 123.603 119.914 0.090 0.000 2.376 119 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 119 V C 0.262 176.425 176.094 0.114 0.000 1.015 119 V CA 0.001 62.381 62.300 0.133 0.000 0.834 119 V CB 1.291 33.176 31.823 0.103 0.000 1.001 119 V HN 1.139 nan 8.190 nan 0.000 0.428 120 T N 0.768 115.399 114.554 0.129 0.000 2.930 120 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 120 T C -0.367 174.399 174.700 0.109 0.000 1.052 120 T CA -0.906 61.256 62.100 0.102 0.000 1.017 120 T CB 1.966 70.890 68.868 0.093 0.000 1.137 120 T HN 0.512 nan 8.240 nan 0.000 0.511 121 E N 1.130 121.380 120.200 0.083 0.000 2.351 121 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 121 E C 0.515 177.163 176.600 0.080 0.000 1.031 121 E CA -0.031 56.412 56.400 0.073 0.000 0.911 121 E CB 1.140 30.867 29.700 0.045 0.000 0.986 121 E HN 0.686 nan 8.360 nan 0.000 0.446 122 Q N 3.681 123.537 119.800 0.092 0.000 2.259 122 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 122 Q C 0.910 176.932 176.000 0.036 0.000 0.938 122 Q CA 1.372 57.231 55.803 0.094 0.000 0.872 122 Q CB 0.448 29.285 28.738 0.164 0.000 0.971 122 Q HN 0.820 nan 8.270 nan 0.000 0.494 123 G N -0.751 108.040 108.800 -0.016 0.000 2.554 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 123 G C -0.805 173.974 174.900 -0.203 0.000 1.172 123 G CA -0.075 44.952 45.100 -0.122 0.000 0.950 123 G HN 0.257 nan 8.290 nan 0.000 0.557 124 Y N 0.342 120.627 120.300 -0.025 0.000 2.359 124 Y HA 0.625 5.175 4.550 0.000 0.000 0.330 124 Y C 0.738 176.579 175.900 -0.099 0.000 1.143 124 Y CA 0.190 58.259 58.100 -0.051 0.000 1.318 124 Y CB 1.342 39.775 38.460 -0.044 0.000 1.234 124 Y HN 0.696 nan 8.280 nan 0.000 0.522 125 L N 3.388 124.619 121.223 0.012 0.000 2.409 125 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 125 L C -1.160 175.643 176.870 -0.112 0.000 0.992 125 L CA -0.775 53.977 54.840 -0.147 0.000 0.817 125 L CB 1.947 43.817 42.059 -0.315 0.000 1.350 125 L HN 0.616 nan 8.230 nan 0.000 0.411 126 N N 4.367 122.979 118.700 -0.147 0.000 2.521 126 N HA 0.216 4.956 4.740 -0.000 0.000 0.236 126 N C -1.370 174.059 175.510 -0.136 0.000 1.067 126 N CA -0.042 52.944 53.050 -0.107 0.000 0.939 126 N CB 0.253 38.687 38.487 -0.088 0.000 1.201 126 N HN 0.757 nan 8.380 nan 0.000 0.511 127 L N 3.481 124.637 121.223 -0.111 0.000 2.288 127 L HA 0.399 4.739 4.340 -0.000 0.000 0.283 127 L C 0.785 177.604 176.870 -0.086 0.000 1.072 127 L CA -0.290 54.483 54.840 -0.111 0.000 0.862 127 L CB 0.024 42.030 42.059 -0.090 0.000 1.245 127 L HN 0.752 nan 8.230 nan 0.000 0.432 128 G N 3.473 112.222 108.800 -0.085 0.000 2.370 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.293 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.293 128 G C 0.930 175.801 174.900 -0.049 0.000 0.992 128 G CA 0.459 45.518 45.100 -0.069 0.000 1.247 128 G HN 1.528 nan 8.290 nan 0.000 0.505 129 G N -1.000 107.774 108.800 -0.044 0.000 2.189 129 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.267 129 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.267 129 G C 0.458 175.341 174.900 -0.029 0.000 0.975 129 G CA 1.289 46.369 45.100 -0.033 0.000 0.644 129 G HN 1.695 nan 8.290 nan 0.000 0.537 130 R N 0.242 120.723 120.500 -0.033 0.000 2.561 130 R HA 0.610 4.949 4.340 -0.000 0.000 0.297 130 R C -0.028 176.261 176.300 -0.019 0.000 0.969 130 R CA -0.672 55.416 56.100 -0.020 0.000 0.879 130 R CB 0.917 31.210 30.300 -0.012 0.000 1.178 130 R HN 0.309 nan 8.270 nan 0.000 0.445 131 Q N 2.032 121.830 119.800 -0.003 0.000 2.313 131 Q HA 0.242 4.582 4.340 -0.000 0.000 0.266 131 Q C -0.963 175.063 176.000 0.043 0.000 0.989 131 Q CA 0.426 56.244 55.803 0.024 0.000 0.890 131 Q CB 0.826 29.584 28.738 0.033 0.000 1.200 131 Q HN 0.684 nan 8.270 nan 0.000 0.396 132 T N 2.806 117.387 114.554 0.045 0.000 2.848 132 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 132 T C -0.948 173.744 174.700 -0.014 0.000 0.995 132 T CA -0.579 61.529 62.100 0.013 0.000 0.970 132 T CB 1.654 70.509 68.868 -0.022 0.000 0.976 132 T HN 0.728 nan 8.240 nan 0.000 0.441 133 A N 2.269 125.042 122.820 -0.078 0.000 2.247 133 A HA 0.767 5.087 4.320 -0.000 0.000 0.313 133 A C 0.491 177.956 177.584 -0.200 0.000 1.109 133 A CA -0.856 51.003 52.037 -0.296 0.000 0.890 133 A CB 0.183 19.019 19.000 -0.274 0.000 1.239 133 A HN 0.930 nan 8.150 nan 0.000 0.506 134 R N -0.956 119.392 120.500 -0.253 0.000 3.405 134 R HA -0.157 4.183 4.340 -0.000 0.000 0.258 134 R C 0.149 176.436 176.300 -0.022 0.000 1.030 134 R CA 0.874 56.914 56.100 -0.099 0.000 0.691 134 R CB -2.486 27.808 30.300 -0.010 0.000 1.093 134 R HN 1.015 nan 8.270 nan 0.000 0.448 135 T N -2.219 112.315 114.554 -0.032 0.000 2.881 135 T HA 0.734 5.084 4.350 -0.000 0.000 0.278 135 T C 0.430 175.191 174.700 0.102 0.000 0.982 135 T CA -0.945 61.184 62.100 0.049 0.000 0.989 135 T CB 1.799 70.689 68.868 0.035 0.000 1.058 135 T HN 0.186 nan 8.240 nan 0.000 0.529 136 L N 1.044 122.372 121.223 0.175 0.000 2.371 136 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 136 L C -0.253 176.770 176.870 0.254 0.000 1.006 136 L CA -1.255 53.702 54.840 0.195 0.000 0.818 136 L CB 2.180 44.353 42.059 0.190 0.000 1.354 136 L HN 0.842 nan 8.230 nan 0.000 0.415 137 M N 1.208 120.936 119.600 0.214 0.000 2.644 137 M HA 0.747 5.227 4.480 -0.000 0.000 0.304 137 M C -1.604 174.772 176.300 0.127 0.000 1.215 137 M CA -0.782 54.562 55.300 0.074 0.000 0.871 137 M CB 2.263 34.927 32.600 0.106 0.000 1.740 137 M HN 0.420 nan 8.290 nan 0.000 0.464 138 Y N -1.495 118.795 120.300 -0.016 0.000 2.544 138 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 138 Y C -1.469 174.401 175.900 -0.050 0.000 1.062 138 Y CA -1.390 56.711 58.100 0.001 0.000 1.023 138 Y CB 0.894 39.361 38.460 0.011 0.000 1.308 138 Y HN 0.706 nan 8.280 nan 0.000 0.457 139 N N 3.093 121.843 118.700 0.084 0.000 2.508 139 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 139 N C -1.875 173.711 175.510 0.127 0.000 1.145 139 N CA 0.350 53.331 53.050 -0.115 0.000 0.973 139 N CB 0.151 38.559 38.487 -0.130 0.000 1.305 139 N HN 0.660 nan 8.380 nan 0.000 0.506 140 F N 2.541 122.432 119.950 -0.097 0.000 2.630 140 F HA 0.316 4.843 4.527 -0.000 0.000 0.325 140 F C -2.525 173.243 175.800 -0.054 0.000 1.184 140 F CA -2.144 55.861 58.000 0.008 0.000 1.011 140 F CB 2.080 41.217 39.000 0.228 0.000 1.268 140 F HN 0.114 nan 8.300 nan 0.000 0.480 141 P HA 0.007 nan 4.420 nan 0.000 0.257 141 P C -0.074 176.982 177.300 -0.406 0.000 1.269 141 P CA 0.603 63.421 63.100 -0.471 0.000 1.122 141 P CB 0.110 31.515 31.700 -0.493 0.000 1.285 142 T N 3.532 118.012 114.554 -0.123 0.000 2.898 142 T HA 0.302 4.652 4.350 -0.000 0.000 0.301 142 T C 0.107 174.808 174.700 0.001 0.000 1.049 142 T CA -0.032 62.089 62.100 0.035 0.000 1.095 142 T CB 0.333 69.290 68.868 0.149 0.000 0.976 142 T HN 0.283 nan 8.240 nan 0.000 0.539 143 R N 1.106 121.623 120.500 0.028 0.000 2.829 143 R HA 0.645 4.985 4.340 -0.000 0.000 0.267 143 R C -1.070 175.258 176.300 0.047 0.000 1.051 143 R CA -0.665 55.449 56.100 0.023 0.000 0.927 143 R CB 0.709 31.002 30.300 -0.012 0.000 1.292 143 R HN 0.765 nan 8.270 nan 0.000 0.445 144 A N -0.209 122.642 122.820 0.052 0.000 2.425 144 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 144 A C 0.990 178.611 177.584 0.061 0.000 1.077 144 A CA 0.926 52.997 52.037 0.056 0.000 0.781 144 A CB -0.185 18.847 19.000 0.053 0.000 1.020 144 A HN 1.240 nan 8.150 nan 0.000 0.494 145 G N 0.040 108.864 108.800 0.041 0.000 2.194 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 145 G C 0.510 175.393 174.900 -0.028 0.000 0.987 145 G CA 0.778 45.934 45.100 0.092 0.000 0.635 145 G HN 0.776 nan 8.290 nan 0.000 0.520 146 Q N -0.857 118.904 119.800 -0.065 0.000 2.217 146 Q HA 0.372 4.712 4.340 -0.000 0.000 0.217 146 Q C 1.097 177.114 176.000 0.028 0.000 0.844 146 Q CA -0.033 55.683 55.803 -0.146 0.000 0.957 146 Q CB 1.002 29.528 28.738 -0.352 0.000 1.127 146 Q HN 0.456 nan 8.270 nan 0.000 0.503 147 C N 1.101 120.507 119.300 0.175 0.000 2.633 147 C HA 0.323 4.782 4.460 -0.000 0.000 0.415 147 C C 1.698 176.894 174.990 0.343 0.000 1.393 147 C CA 1.457 60.709 59.018 0.390 0.000 1.700 147 C CB -0.660 27.326 27.740 0.411 0.000 2.541 147 C HN 0.905 nan 8.230 nan 0.000 0.603 148 G N 3.591 112.606 108.800 0.359 0.000 2.213 148 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.236 148 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.236 148 G C 0.495 175.490 174.900 0.158 0.000 0.991 148 G CA 0.147 45.395 45.100 0.247 0.000 0.629 148 G HN 1.330 nan 8.290 nan 0.000 0.517 149 G N -0.129 108.756 108.800 0.143 0.000 2.287 149 G HA2 0.469 4.429 3.960 -0.000 0.000 0.235 149 G HA3 0.469 4.429 3.960 -0.000 0.000 0.235 149 G C 0.354 175.280 174.900 0.044 0.000 1.258 149 G CA 0.627 45.744 45.100 0.028 0.000 0.884 149 G HN 1.105 nan 8.290 nan 0.000 0.518 150 V N 3.757 123.651 119.914 -0.033 0.000 2.567 150 V HA 0.294 4.414 4.120 -0.000 0.000 0.289 150 V C 0.251 176.311 176.094 -0.056 0.000 1.049 150 V CA -0.724 61.560 62.300 -0.026 0.000 0.969 150 V CB 1.531 33.320 31.823 -0.057 0.000 0.995 150 V HN 0.490 nan 8.190 nan 0.000 0.471 151 I N 4.352 124.910 120.570 -0.020 0.000 2.362 151 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 151 I C 0.327 176.435 176.117 -0.015 0.000 0.994 151 I CA 0.000 61.267 61.300 -0.055 0.000 1.158 151 I CB 1.384 39.362 38.000 -0.037 0.000 1.315 151 I HN 0.835 nan 8.210 nan 0.000 0.451 152 T N 2.895 117.438 114.554 -0.018 0.000 2.916 152 T HA 0.815 5.164 4.350 -0.000 0.000 0.292 152 T C -0.252 174.470 174.700 0.037 0.000 1.064 152 T CA -0.683 61.432 62.100 0.025 0.000 1.011 152 T CB 2.217 71.112 68.868 0.044 0.000 1.152 152 T HN 0.790 nan 8.240 nan 0.000 0.510 153 C N -0.408 118.923 119.300 0.052 0.000 3.236 153 C HA 0.867 5.327 4.460 -0.000 0.000 0.312 153 C C 0.672 175.702 174.990 0.066 0.000 1.374 153 C CA -0.374 58.680 59.018 0.061 0.000 1.455 153 C CB 0.763 28.529 27.740 0.042 0.000 1.834 153 C HN 1.335 nan 8.230 nan 0.000 0.460 154 T N -0.528 114.069 114.554 0.072 0.000 2.542 154 T HA 0.355 4.705 4.350 -0.000 0.000 0.246 154 T C 1.443 176.170 174.700 0.045 0.000 1.052 154 T CA 1.210 63.346 62.100 0.061 0.000 1.251 154 T CB -0.970 67.934 68.868 0.060 0.000 1.031 154 T HN 2.982 nan 8.240 nan 0.000 0.498 155 G N 2.777 111.605 108.800 0.047 0.000 2.155 155 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 155 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 155 G C -0.034 174.894 174.900 0.046 0.000 0.983 155 G CA 0.566 45.690 45.100 0.041 0.000 0.676 155 G HN 0.952 nan 8.290 nan 0.000 0.528 156 K N -0.814 119.624 120.400 0.063 0.000 2.502 156 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 156 K C -0.834 175.815 176.600 0.081 0.000 0.938 156 K CA -0.938 55.386 56.287 0.061 0.000 0.819 156 K CB 3.089 35.609 32.500 0.032 0.000 1.333 156 K HN 0.041 nan 8.250 nan 0.000 0.434 157 V N 4.058 124.023 119.914 0.084 0.000 2.347 157 V HA 0.282 4.401 4.120 -0.000 0.000 0.280 157 V C 0.732 176.863 176.094 0.062 0.000 1.021 157 V CA -0.428 61.916 62.300 0.074 0.000 0.847 157 V CB 0.849 32.720 31.823 0.079 0.000 0.990 157 V HN 0.833 nan 8.190 nan 0.000 0.444 158 I N 1.489 122.094 120.570 0.058 0.000 4.403 158 I HA 0.769 4.939 4.170 -0.000 0.000 0.331 158 I C 0.667 176.837 176.117 0.089 0.000 1.327 158 I CA 0.140 61.478 61.300 0.064 0.000 1.175 158 I CB 0.971 39.000 38.000 0.049 0.000 1.165 158 I HN 0.619 nan 8.210 nan 0.000 0.413 159 G N 1.565 110.423 108.800 0.096 0.000 2.608 159 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 159 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 159 G C -1.825 173.154 174.900 0.131 0.000 1.425 159 G CA -0.686 44.492 45.100 0.131 0.000 0.787 159 G HN 0.114 nan 8.290 nan 0.000 0.484 160 M N 0.985 120.683 119.600 0.164 0.000 2.267 160 M HA 0.477 4.956 4.480 -0.000 0.000 0.289 160 M C -1.162 175.276 176.300 0.230 0.000 1.043 160 M CA -0.812 54.590 55.300 0.170 0.000 0.928 160 M CB 1.937 34.623 32.600 0.143 0.000 1.613 160 M HN 0.821 nan 8.290 nan 0.000 0.450 161 H N 3.611 122.785 119.070 0.173 0.000 2.929 161 H HA 0.344 4.900 4.556 -0.000 0.000 0.317 161 H C 0.356 175.824 175.328 0.232 0.000 1.031 161 H CA 0.781 56.970 56.048 0.234 0.000 1.466 161 H CB 0.868 30.767 29.762 0.229 0.000 1.482 161 H HN 0.492 nan 8.280 nan 0.000 0.561 162 V N 1.758 121.614 119.914 -0.097 0.000 3.398 162 V HA 0.611 4.730 4.120 -0.000 0.000 0.298 162 V C 0.737 176.874 176.094 0.072 0.000 1.496 162 V CA 0.488 62.853 62.300 0.109 0.000 1.044 162 V CB 0.066 31.977 31.823 0.147 0.000 0.880 162 V HN 0.949 nan 8.190 nan 0.000 0.443 163 G N -1.389 107.262 108.800 -0.248 0.000 2.315 163 G HA2 0.647 4.607 3.960 -0.000 0.000 0.294 163 G HA3 0.647 4.607 3.960 -0.000 0.000 0.294 163 G C -0.644 174.277 174.900 0.036 0.000 1.300 163 G CA 0.266 45.350 45.100 -0.027 0.000 0.843 163 G HN 1.317 nan 8.290 nan 0.000 0.527 164 G N -0.884 108.053 108.800 0.228 0.000 2.519 164 G HA2 0.583 4.543 3.960 -0.000 0.000 0.292 164 G HA3 0.583 4.543 3.960 -0.000 0.000 0.292 164 G C -1.541 173.495 174.900 0.226 0.000 1.507 164 G CA -0.052 45.175 45.100 0.212 0.000 0.806 164 G HN 1.617 nan 8.290 nan 0.000 0.523 165 N N 0.111 118.942 118.700 0.218 0.000 2.904 165 N HA 0.493 5.233 4.740 -0.000 0.000 0.257 165 N C 1.211 176.784 175.510 0.105 0.000 1.363 165 N CA 0.322 53.478 53.050 0.177 0.000 0.856 165 N CB 1.100 39.725 38.487 0.231 0.000 1.166 165 N HN 1.859 nan 8.380 nan 0.000 0.499 166 G N 1.564 110.396 108.800 0.054 0.000 3.781 166 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.224 166 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.224 166 G C 1.150 176.033 174.900 -0.029 0.000 1.335 166 G CA 1.419 46.526 45.100 0.012 0.000 1.052 166 G HN 1.060 nan 8.290 nan 0.000 0.598 167 S N -0.616 115.094 115.700 0.015 0.000 2.506 167 S HA 0.442 4.912 4.470 -0.000 0.000 0.219 167 S C 0.681 175.132 174.600 -0.248 0.000 1.031 167 S CA 0.803 58.957 58.200 -0.077 0.000 0.911 167 S CB 0.320 63.529 63.200 0.014 0.000 0.812 167 S HN 0.769 nan 8.310 nan 0.000 0.497 168 H N 0.428 119.374 119.070 -0.205 0.000 2.621 168 H HA 0.764 5.320 4.556 -0.000 0.000 0.360 168 H C 0.210 175.111 175.328 -0.713 0.000 1.163 168 H CA -0.103 55.669 56.048 -0.460 0.000 1.194 168 H CB 1.499 30.912 29.762 -0.581 0.000 1.649 168 H HN 0.351 nan 8.280 nan 0.000 0.532 169 G N 0.954 109.193 108.800 -0.936 0.000 2.452 169 G HA2 0.539 4.499 3.960 -0.000 0.000 0.324 169 G HA3 0.539 4.499 3.960 -0.000 0.000 0.324 169 G C -1.439 172.655 174.900 -1.343 0.000 1.214 169 G CA -0.444 44.046 45.100 -1.017 0.000 0.947 169 G HN 0.315 nan 8.290 nan 0.000 0.478 170 F N 0.469 120.208 119.950 -0.351 0.000 2.546 170 F HA 0.803 5.330 4.527 -0.001 0.000 0.320 170 F C 0.489 176.222 175.800 -0.110 0.000 1.076 170 F CA -0.770 57.114 58.000 -0.194 0.000 0.928 170 F CB 2.678 41.598 39.000 -0.133 0.000 1.189 170 F HN 0.692 nan 8.300 nan 0.000 0.465 171 A N 0.842 123.805 122.820 0.238 0.000 2.556 171 A HA 0.893 5.213 4.320 -0.000 0.000 0.294 171 A C -1.364 176.324 177.584 0.174 0.000 1.091 171 A CA -0.786 51.380 52.037 0.215 0.000 0.704 171 A CB 1.129 20.316 19.000 0.312 0.000 1.300 171 A HN 1.031 nan 8.150 nan 0.000 0.406 172 A N 0.520 123.430 122.820 0.151 0.000 2.331 172 A HA 0.692 5.012 4.320 -0.000 0.000 0.283 172 A C 0.599 178.279 177.584 0.161 0.000 1.142 172 A CA 0.259 52.375 52.037 0.132 0.000 0.812 172 A CB 0.162 19.231 19.000 0.116 0.000 1.074 172 A HN 2.273 nan 8.150 nan 0.000 0.497 173 A N 2.175 125.087 122.820 0.154 0.000 2.371 173 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 173 A C -0.090 177.620 177.584 0.210 0.000 1.089 173 A CA -0.262 51.864 52.037 0.147 0.000 0.794 173 A CB 0.073 19.130 19.000 0.095 0.000 1.029 173 A HN 0.823 nan 8.150 nan 0.000 0.488 174 L N 1.300 122.620 121.223 0.162 0.000 2.331 174 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 174 L C 0.194 177.046 176.870 -0.029 0.000 1.022 174 L CA -0.521 54.441 54.840 0.204 0.000 0.812 174 L CB 1.670 43.893 42.059 0.273 0.000 1.257 174 L HN 0.844 nan 8.230 nan 0.000 0.435 175 K N 1.250 121.462 120.400 -0.312 0.000 2.469 175 K HA 0.364 4.684 4.320 -0.000 0.000 0.254 175 K C 0.315 176.729 176.600 -0.310 0.000 0.939 175 K CA -0.738 55.269 56.287 -0.468 0.000 0.812 175 K CB 2.452 34.398 32.500 -0.923 0.000 1.301 175 K HN 0.475 nan 8.250 nan 0.000 0.433 176 R N 0.809 121.233 120.500 -0.128 0.000 2.075 176 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 176 R C 1.660 177.962 176.300 0.002 0.000 1.126 176 R CA 2.369 58.493 56.100 0.040 0.000 0.963 176 R CB -0.201 30.102 30.300 0.004 0.000 0.858 176 R HN 0.798 nan 8.270 nan 0.000 0.435 177 S N -0.344 115.282 115.700 -0.124 0.000 2.440 177 S HA -0.190 4.280 4.470 -0.000 0.000 0.240 177 S C 1.575 176.141 174.600 -0.058 0.000 1.014 177 S CA 0.983 59.135 58.200 -0.081 0.000 0.980 177 S CB -0.536 62.613 63.200 -0.086 0.000 0.775 177 S HN 0.372 nan 8.310 nan 0.000 0.499 178 Y N 0.806 120.911 120.300 -0.325 0.000 2.497 178 Y HA 0.169 4.718 4.550 -0.001 0.000 0.292 178 Y C 1.115 176.584 175.900 -0.719 0.000 1.137 178 Y CA -0.478 57.249 58.100 -0.621 0.000 1.285 178 Y CB -0.795 37.009 38.460 -1.093 0.000 0.991 178 Y HN 0.397 nan 8.280 nan 0.000 0.556 179 F N -1.314 118.737 119.950 0.168 0.000 2.729 179 F HA 0.236 4.765 4.527 0.003 0.000 0.315 179 F C 0.932 176.771 175.800 0.065 0.000 1.102 179 F CA -0.445 57.634 58.000 0.132 0.000 1.204 179 F CB -0.333 38.750 39.000 0.137 0.000 1.052 179 F HN -0.240 nan 8.300 nan 0.000 0.551 180 T N 0.000 114.642 114.554 0.146 0.000 3.816 180 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 180 T CA 0.000 62.143 62.100 0.072 0.000 1.349 180 T CB 0.000 68.889 68.868 0.035 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658