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 3law_1_D DATA FIRST_RESID 5 DATA SEQUENCE KKVLLKVIIL GDSGVGKTSL MNQYVNKKFS NQYKATIGAD FLTKEVMVDD DATA SEQUENCE RLVTMQIWDT AGQERFQSLG VAFYRGADCC VLVFDVTAPN TFKTLDSWRD DATA SEQUENCE EFLIQASPRD PENFPFVVLG NKIDFENRQV ATKRAQAWCY SKNNIPYFET DATA SEQUENCE SAKEAINVEQ AFQTIARNAL KQETEV 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.605 176.600 0.009 0.000 0.988 5 K CA 0.000 56.291 56.287 0.007 0.000 0.838 5 K CB 0.000 32.504 32.500 0.007 0.000 1.064 6 K N 0.767 121.172 120.400 0.009 0.000 2.143 6 K HA 0.568 4.880 4.320 -0.012 0.000 0.272 6 K C -0.490 176.118 176.600 0.013 0.000 1.001 6 K CA -0.948 55.346 56.287 0.010 0.000 0.915 6 K CB 2.441 34.946 32.500 0.009 0.000 1.047 6 K HN -0.085 nan 8.250 nan 0.000 0.458 7 V N 3.064 122.988 119.914 0.016 0.000 2.769 7 V HA 0.311 4.424 4.120 -0.012 0.000 0.312 7 V C -1.167 174.941 176.094 0.023 0.000 1.061 7 V CA -1.096 61.216 62.300 0.020 0.000 0.931 7 V CB 1.982 33.817 31.823 0.020 0.000 1.010 7 V HN 0.594 nan 8.190 nan 0.000 0.433 8 L N 5.937 127.176 121.223 0.026 0.000 2.264 8 L HA 0.599 4.932 4.340 -0.012 0.000 0.289 8 L C -0.959 175.935 176.870 0.041 0.000 1.044 8 L CA 0.342 55.200 54.840 0.030 0.000 0.807 8 L CB 0.859 42.934 42.059 0.027 0.000 1.192 8 L HN 0.536 nan 8.230 nan 0.000 0.425 9 L N 5.519 126.772 121.223 0.049 0.000 2.325 9 L HA 0.488 4.820 4.340 -0.012 0.000 0.281 9 L C -0.208 176.719 176.870 0.095 0.000 1.004 9 L CA -0.620 54.259 54.840 0.066 0.000 0.823 9 L CB 1.523 43.618 42.059 0.059 0.000 1.236 9 L HN 0.575 nan 8.230 nan 0.000 0.415 10 K N 3.272 123.745 120.400 0.122 0.000 2.285 10 K HA 0.490 4.803 4.320 -0.012 0.000 0.286 10 K C -1.214 175.514 176.600 0.213 0.000 1.072 10 K CA -0.404 55.999 56.287 0.194 0.000 0.913 10 K CB 0.982 33.596 32.500 0.190 0.000 1.067 10 K HN 0.351 nan 8.250 nan 0.000 0.479 11 V N 6.707 126.778 119.914 0.263 0.000 2.409 11 V HA 0.374 4.487 4.120 -0.012 0.000 0.291 11 V C -0.033 176.240 176.094 0.297 0.000 1.020 11 V CA -0.896 61.538 62.300 0.223 0.000 0.848 11 V CB 1.459 33.402 31.823 0.199 0.000 0.990 11 V HN 0.781 nan 8.190 nan 0.000 0.430 12 I N 5.420 126.109 120.570 0.200 0.000 2.498 12 I HA 0.576 4.738 4.170 -0.012 0.000 0.301 12 I C -0.981 175.192 176.117 0.094 0.000 0.984 12 I CA -0.799 60.622 61.300 0.202 0.000 1.204 12 I CB 1.841 39.905 38.000 0.107 0.000 1.362 12 I HN 0.535 nan 8.210 nan 0.000 0.471 13 I N 7.380 128.025 120.570 0.125 0.000 2.466 13 I HA 0.410 4.573 4.170 -0.012 0.000 0.289 13 I C -0.899 175.205 176.117 -0.023 0.000 1.026 13 I CA -0.418 60.906 61.300 0.040 0.000 1.078 13 I CB 1.810 39.861 38.000 0.085 0.000 1.249 13 I HN 0.337 nan 8.210 nan 0.000 0.429 14 L N 4.945 126.079 121.223 -0.148 0.000 2.333 14 L HA 0.999 5.331 4.340 -0.012 0.000 0.263 14 L C -0.026 176.429 176.870 -0.693 0.000 1.014 14 L CA -0.678 53.920 54.840 -0.402 0.000 0.820 14 L CB 2.361 44.246 42.059 -0.291 0.000 1.352 14 L HN 0.808 nan 8.230 nan 0.000 0.421 15 G N 0.315 108.279 108.800 -1.395 0.000 2.337 15 G HA2 0.068 4.021 3.960 -0.012 0.000 0.310 15 G HA3 0.068 4.021 3.960 -0.012 0.000 0.310 15 G C -1.714 172.914 174.900 -0.453 0.000 1.534 15 G CA -1.009 43.463 45.100 -1.047 0.000 0.982 15 G HN 0.447 nan 8.290 nan 0.000 0.672 16 D N -0.143 120.323 120.400 0.110 0.000 2.405 16 D HA 0.272 4.905 4.640 -0.012 0.000 0.232 16 D C 1.158 177.572 176.300 0.190 0.000 1.240 16 D CA 0.945 55.143 54.000 0.330 0.000 0.881 16 D CB 0.686 41.667 40.800 0.302 0.000 1.222 16 D HN 0.499 nan 8.370 nan 0.000 0.482 17 S N -0.646 115.183 115.700 0.215 0.000 2.533 17 S HA 0.375 4.838 4.470 -0.012 0.000 0.282 17 S C 1.054 175.743 174.600 0.149 0.000 1.304 17 S CA 0.447 58.754 58.200 0.177 0.000 1.063 17 S CB 0.124 63.432 63.200 0.180 0.000 0.881 17 S HN 0.690 nan 8.310 nan 0.000 0.493 18 G N 2.437 111.321 108.800 0.139 0.000 2.137 18 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.237 18 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.237 18 G C 0.613 175.590 174.900 0.128 0.000 1.002 18 G CA 0.482 45.663 45.100 0.134 0.000 0.702 18 G HN 1.670 nan 8.290 nan 0.000 0.515 19 V N -3.149 116.833 119.914 0.113 0.000 2.878 19 V HA 0.593 4.706 4.120 -0.012 0.000 0.250 19 V C 1.814 177.962 176.094 0.090 0.000 1.075 19 V CA 1.777 64.140 62.300 0.104 0.000 1.096 19 V CB 0.232 32.109 31.823 0.091 0.000 0.724 19 V HN 2.230 nan 8.190 nan 0.000 0.467 20 G N 0.083 108.937 108.800 0.089 0.000 2.147 20 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.128 20 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.128 20 G C 0.431 175.379 174.900 0.080 0.000 1.026 20 G CA 0.234 45.393 45.100 0.099 0.000 0.693 20 G HN 0.452 nan 8.290 nan 0.000 0.499 21 K N -0.017 120.421 120.400 0.062 0.000 2.009 21 K HA -0.063 4.250 4.320 -0.012 0.000 0.210 21 K C 2.706 179.353 176.600 0.077 0.000 1.049 21 K CA 2.306 58.629 56.287 0.059 0.000 0.929 21 K CB -0.273 32.248 32.500 0.036 0.000 0.714 21 K HN 0.350 nan 8.250 nan 0.000 0.440 22 T N 0.397 114.987 114.554 0.061 0.000 2.674 22 T HA -0.135 4.208 4.350 -0.012 0.000 0.265 22 T C 2.067 176.791 174.700 0.039 0.000 1.039 22 T CA 1.697 63.821 62.100 0.039 0.000 1.150 22 T CB -0.367 68.509 68.868 0.013 0.000 0.864 22 T HN 0.132 nan 8.240 nan 0.000 0.427 23 S N 1.604 117.334 115.700 0.049 0.000 2.365 23 S HA -0.066 4.397 4.470 -0.012 0.000 0.225 23 S C 2.067 176.746 174.600 0.132 0.000 1.039 23 S CA 1.054 59.305 58.200 0.085 0.000 1.033 23 S CB -0.649 62.646 63.200 0.159 0.000 0.887 23 S HN 0.310 nan 8.310 nan 0.000 0.447 24 L N 0.859 122.161 121.223 0.132 0.000 2.012 24 L HA -0.146 4.187 4.340 -0.012 0.000 0.210 24 L C 2.641 179.607 176.870 0.160 0.000 1.073 24 L CA 1.575 56.511 54.840 0.159 0.000 0.748 24 L CB -0.413 41.746 42.059 0.166 0.000 0.891 24 L HN 0.376 nan 8.230 nan 0.000 0.431 25 M N -0.237 119.444 119.600 0.134 0.000 2.159 25 M HA -0.234 4.239 4.480 -0.012 0.000 0.263 25 M C 1.800 178.103 176.300 0.006 0.000 1.063 25 M CA 1.984 57.330 55.300 0.076 0.000 1.110 25 M CB -0.244 32.404 32.600 0.080 0.000 1.374 25 M HN 0.281 nan 8.290 nan 0.000 0.411 26 N N -0.442 118.264 118.700 0.010 0.000 2.244 26 N HA -0.209 4.524 4.740 -0.012 0.000 0.183 26 N C 1.707 177.213 175.510 -0.007 0.000 1.016 26 N CA 1.039 54.076 53.050 -0.022 0.000 0.866 26 N CB -0.050 38.418 38.487 -0.031 0.000 0.980 26 N HN 0.314 nan 8.380 nan 0.000 0.430 27 Q N 0.245 120.075 119.800 0.049 0.000 2.079 27 Q HA -0.145 4.188 4.340 -0.012 0.000 0.200 27 Q C 1.625 177.642 176.000 0.028 0.000 0.974 27 Q CA 1.493 57.333 55.803 0.061 0.000 0.840 27 Q CB -0.406 28.398 28.738 0.110 0.000 0.898 27 Q HN 0.595 nan 8.270 nan 0.000 0.430 28 Y N -0.907 119.293 120.300 -0.166 0.000 2.163 28 Y HA -0.157 4.388 4.550 -0.009 0.000 0.288 28 Y C 1.789 177.529 175.900 -0.267 0.000 1.136 28 Y CA 1.489 59.402 58.100 -0.312 0.000 1.147 28 Y CB 0.211 38.200 38.460 -0.785 0.000 0.987 28 Y HN 0.004 nan 8.280 nan 0.000 0.509 29 V N 0.597 120.286 119.914 -0.376 0.000 2.302 29 V HA -0.210 3.903 4.120 -0.012 0.000 0.243 29 V C 1.265 177.201 176.094 -0.263 0.000 1.036 29 V CA 1.983 64.036 62.300 -0.410 0.000 1.020 29 V CB -0.487 31.174 31.823 -0.271 0.000 0.657 29 V HN 0.432 nan 8.190 nan 0.000 0.453 30 N N -0.599 118.002 118.700 -0.165 0.000 2.236 30 N HA 0.095 4.828 4.740 -0.012 0.000 0.196 30 N C 0.459 175.920 175.510 -0.081 0.000 1.114 30 N CA 0.030 53.011 53.050 -0.116 0.000 0.859 30 N CB 0.213 38.644 38.487 -0.093 0.000 0.982 30 N HN 0.426 nan 8.380 nan 0.000 0.493 31 K N 0.227 120.584 120.400 -0.072 0.000 3.071 31 K HA -0.194 4.118 4.320 -0.012 0.000 0.265 31 K C -0.724 175.876 176.600 0.000 0.000 1.060 31 K CA 0.909 57.175 56.287 -0.034 0.000 0.767 31 K CB -0.933 31.537 32.500 -0.049 0.000 1.241 31 K HN 0.265 nan 8.250 nan 0.000 0.486 32 K N 0.070 120.483 120.400 0.021 0.000 2.469 32 K HA 0.589 4.901 4.320 -0.012 0.000 0.254 32 K C -1.079 175.597 176.600 0.127 0.000 0.939 32 K CA -0.845 55.473 56.287 0.051 0.000 0.812 32 K CB 1.765 34.266 32.500 0.001 0.000 1.301 32 K HN 0.061 nan 8.250 nan 0.000 0.433 33 F N 0.899 120.832 119.950 -0.028 0.000 2.591 33 F HA 0.483 5.003 4.527 -0.013 0.000 0.309 33 F C -1.044 174.746 175.800 -0.017 0.000 1.098 33 F CA -0.284 57.704 58.000 -0.020 0.000 0.937 33 F CB 1.817 40.805 39.000 -0.019 0.000 1.250 33 F HN 0.592 nan 8.300 nan 0.000 0.447 34 S N 3.774 118.965 115.700 -0.849 0.000 2.661 34 S HA 0.490 4.953 4.470 -0.012 0.000 0.285 34 S C -0.569 173.506 174.600 -0.876 0.000 1.138 34 S CA -0.845 56.983 58.200 -0.620 0.000 0.855 34 S CB 1.824 64.856 63.200 -0.279 0.000 1.136 34 S HN 0.674 nan 8.310 nan 0.000 0.484 35 N N 1.256 119.758 118.700 -0.329 0.000 2.197 35 N HA -0.003 4.730 4.740 -0.012 0.000 0.184 35 N C 0.064 175.523 175.510 -0.086 0.000 1.030 35 N CA 0.812 53.786 53.050 -0.126 0.000 0.851 35 N CB -0.711 37.809 38.487 0.056 0.000 1.003 35 N HN 0.838 nan 8.380 nan 0.000 0.430 36 Q N 1.761 121.515 119.800 -0.076 0.000 2.859 36 Q HA -0.191 4.142 4.340 -0.012 0.000 0.364 36 Q C 0.655 176.606 176.000 -0.083 0.000 1.067 36 Q CA 0.263 56.030 55.803 -0.060 0.000 1.162 36 Q CB -0.565 28.097 28.738 -0.126 0.000 1.023 36 Q HN 0.612 nan 8.270 nan 0.000 0.415 37 Y N 1.570 121.859 120.300 -0.019 0.000 2.315 37 Y HA -0.095 4.449 4.550 -0.011 0.000 0.288 37 Y C 0.723 176.623 175.900 -0.001 0.000 1.154 37 Y CA 0.668 58.769 58.100 0.001 0.000 1.229 37 Y CB -0.161 38.316 38.460 0.029 0.000 0.980 37 Y HN 0.645 nan 8.280 nan 0.000 0.540 38 K N 1.856 121.896 120.400 -0.601 0.000 4.597 38 K HA -0.179 4.133 4.320 -0.012 0.000 0.315 38 K C 0.268 176.790 176.600 -0.131 0.000 0.687 38 K CA 0.194 56.206 56.287 -0.458 0.000 0.807 38 K CB -0.718 31.595 32.500 -0.311 0.000 2.012 38 K HN 0.639 nan 8.250 nan 0.000 0.351 39 A N 3.694 126.523 122.820 0.016 0.000 2.327 39 A HA 0.246 4.559 4.320 -0.012 0.000 0.255 39 A C 0.084 177.682 177.584 0.022 0.000 1.099 39 A CA -0.141 51.980 52.037 0.139 0.000 0.801 39 A CB 0.600 19.798 19.000 0.331 0.000 1.062 39 A HN 0.615 nan 8.150 nan 0.000 0.496 40 T N 1.319 115.905 114.554 0.053 0.000 2.767 40 T HA 0.381 4.724 4.350 -0.012 0.000 0.288 40 T C 1.172 175.793 174.700 -0.131 0.000 0.963 40 T CA -0.062 62.025 62.100 -0.021 0.000 1.019 40 T CB 0.499 69.395 68.868 0.047 0.000 0.923 40 T HN 0.403 nan 8.240 nan 0.000 0.468 41 I N 1.501 121.918 120.570 -0.255 0.000 2.830 41 I HA 0.174 4.337 4.170 -0.012 0.000 0.263 41 I C 1.754 177.744 176.117 -0.212 0.000 1.230 41 I CA 0.622 61.644 61.300 -0.464 0.000 1.480 41 I CB -0.175 37.612 38.000 -0.356 0.000 1.095 41 I HN 0.827 nan 8.210 nan 0.000 0.455 42 G N -0.022 108.754 108.800 -0.041 0.000 3.326 42 G HA2 0.657 4.610 3.960 -0.012 0.000 0.138 42 G HA3 0.657 4.610 3.960 -0.012 0.000 0.138 42 G C -1.240 173.727 174.900 0.111 0.000 1.172 42 G CA 0.372 45.518 45.100 0.077 0.000 1.485 42 G HN 0.292 nan 8.290 nan 0.000 0.725 43 A N -0.170 122.701 122.820 0.085 0.000 2.488 43 A HA 0.733 5.046 4.320 -0.012 0.000 0.295 43 A C -1.816 175.846 177.584 0.129 0.000 1.045 43 A CA -0.049 52.044 52.037 0.093 0.000 0.703 43 A CB 2.112 21.069 19.000 -0.072 0.000 1.271 43 A HN 0.489 nan 8.150 nan 0.000 0.400 44 D N -0.100 120.338 120.400 0.062 0.000 2.781 44 D HA 0.836 5.469 4.640 -0.012 0.000 0.295 44 D C -1.206 174.901 176.300 -0.322 0.000 1.143 44 D CA 0.036 53.946 54.000 -0.150 0.000 1.076 44 D CB 1.605 42.280 40.800 -0.209 0.000 1.444 44 D HN 0.661 nan 8.370 nan 0.000 0.567 45 F N -0.582 119.003 119.950 -0.609 0.000 2.608 45 F HA 0.628 5.147 4.527 -0.013 0.000 0.309 45 F C -1.858 173.702 175.800 -0.399 0.000 1.103 45 F CA -1.070 56.522 58.000 -0.681 0.000 0.954 45 F CB 0.837 39.044 39.000 -1.322 0.000 1.267 45 F HN 0.108 nan 8.300 nan 0.000 0.444 46 L N 2.989 124.153 121.223 -0.099 0.000 2.317 46 L HA 0.678 5.011 4.340 -0.012 0.000 0.281 46 L C 0.201 177.078 176.870 0.011 0.000 1.024 46 L CA -0.881 53.909 54.840 -0.083 0.000 0.810 46 L CB 2.292 44.284 42.059 -0.112 0.000 1.240 46 L HN 0.948 nan 8.230 nan 0.000 0.427 47 T N 0.078 114.644 114.554 0.019 0.000 2.928 47 T HA 0.691 5.034 4.350 -0.012 0.000 0.284 47 T C -0.522 174.140 174.700 -0.064 0.000 1.008 47 T CA -0.744 61.362 62.100 0.010 0.000 1.057 47 T CB 2.200 71.098 68.868 0.050 0.000 1.018 47 T HN 0.630 nan 8.240 nan 0.000 0.493 48 K N 0.718 121.076 120.400 -0.070 0.000 2.578 48 K HA 0.428 4.741 4.320 -0.012 0.000 0.269 48 K C -1.660 174.891 176.600 -0.082 0.000 0.941 48 K CA -0.513 55.694 56.287 -0.133 0.000 0.847 48 K CB 1.967 34.297 32.500 -0.285 0.000 1.397 48 K HN 0.733 nan 8.250 nan 0.000 0.422 49 E N 1.874 122.021 120.200 -0.089 0.000 2.179 49 E HA 0.568 4.911 4.350 -0.012 0.000 0.275 49 E C -1.520 175.053 176.600 -0.044 0.000 0.945 49 E CA -1.177 55.195 56.400 -0.046 0.000 0.792 49 E CB 2.369 32.046 29.700 -0.038 0.000 1.125 49 E HN 0.321 nan 8.360 nan 0.000 0.397 50 V N 3.506 123.419 119.914 -0.001 0.000 2.971 50 V HA 0.385 4.498 4.120 -0.012 0.000 0.309 50 V C -1.400 174.710 176.094 0.026 0.000 1.130 50 V CA -0.801 61.512 62.300 0.021 0.000 0.964 50 V CB 2.179 34.053 31.823 0.086 0.000 1.029 50 V HN 0.660 nan 8.190 nan 0.000 0.427 51 M N 5.660 125.274 119.600 0.024 0.000 2.080 51 M HA 0.568 5.041 4.480 -0.012 0.000 0.350 51 M C -1.140 175.177 176.300 0.028 0.000 1.173 51 M CA -0.007 55.305 55.300 0.020 0.000 1.052 51 M CB 1.118 33.726 32.600 0.013 0.000 1.577 51 M HN 0.375 nan 8.290 nan 0.000 0.455 52 V N 5.503 125.433 119.914 0.027 0.000 2.334 52 V HA 0.302 4.415 4.120 -0.012 0.000 0.281 52 V C -0.441 175.665 176.094 0.021 0.000 1.016 52 V CA -0.820 61.496 62.300 0.027 0.000 0.832 52 V CB 1.171 33.011 31.823 0.029 0.000 0.999 52 V HN 0.930 nan 8.190 nan 0.000 0.439 53 D N 3.773 124.185 120.400 0.020 0.000 2.697 53 D HA -0.198 4.435 4.640 -0.012 0.000 0.235 53 D C 0.311 176.620 176.300 0.014 0.000 1.167 53 D CA 1.292 55.302 54.000 0.017 0.000 0.656 53 D CB -0.835 39.975 40.800 0.016 0.000 1.025 53 D HN 1.001 nan 8.370 nan 0.000 0.419 54 D N -1.304 119.104 120.400 0.013 0.000 2.835 54 D HA -0.223 4.410 4.640 -0.012 0.000 0.230 54 D C 0.026 176.332 176.300 0.010 0.000 1.130 54 D CA 0.704 54.711 54.000 0.010 0.000 0.738 54 D CB -0.751 40.054 40.800 0.009 0.000 1.090 54 D HN 0.538 nan 8.370 nan 0.000 0.433 55 R N 0.126 120.633 120.500 0.012 0.000 2.515 55 R HA 0.443 4.776 4.340 -0.012 0.000 0.291 55 R C -0.087 176.221 176.300 0.013 0.000 1.046 55 R CA -0.819 55.288 56.100 0.012 0.000 0.914 55 R CB 1.962 32.270 30.300 0.013 0.000 1.191 55 R HN 0.004 nan 8.270 nan 0.000 0.435 56 L N 2.963 124.193 121.223 0.010 0.000 2.453 56 L HA 0.288 4.621 4.340 -0.012 0.000 0.272 56 L C -0.465 176.413 176.870 0.013 0.000 1.182 56 L CA 0.118 54.963 54.840 0.009 0.000 0.858 56 L CB 0.986 43.047 42.059 0.005 0.000 1.120 56 L HN 0.303 nan 8.230 nan 0.000 0.474 57 V N 2.260 122.183 119.914 0.016 0.000 2.851 57 V HA 0.300 4.413 4.120 -0.012 0.000 0.307 57 V C -0.532 175.576 176.094 0.023 0.000 1.129 57 V CA -0.620 61.694 62.300 0.024 0.000 0.932 57 V CB 2.545 34.388 31.823 0.034 0.000 1.024 57 V HN 0.733 nan 8.190 nan 0.000 0.426 58 T N 5.932 120.500 114.554 0.023 0.000 2.770 58 T HA 0.467 4.809 4.350 -0.012 0.000 0.297 58 T C -0.076 174.644 174.700 0.034 0.000 0.997 58 T CA -0.373 61.739 62.100 0.019 0.000 0.949 58 T CB 0.640 69.514 68.868 0.011 0.000 0.941 58 T HN 0.412 nan 8.240 nan 0.000 0.457 59 M N 3.489 123.117 119.600 0.047 0.000 2.135 59 M HA 0.204 4.677 4.480 -0.012 0.000 0.345 59 M C 0.358 176.688 176.300 0.050 0.000 1.340 59 M CA -0.108 55.240 55.300 0.080 0.000 1.162 59 M CB 0.604 33.292 32.600 0.147 0.000 1.570 59 M HN 0.583 nan 8.290 nan 0.000 0.454 60 Q N 3.930 123.752 119.800 0.037 0.000 2.314 60 Q HA 0.445 4.778 4.340 -0.012 0.000 0.257 60 Q C -1.203 174.813 176.000 0.026 0.000 0.975 60 Q CA -0.133 55.646 55.803 -0.040 0.000 0.933 60 Q CB 0.742 29.393 28.738 -0.145 0.000 1.195 60 Q HN 0.648 nan 8.270 nan 0.000 0.426 61 I N 4.116 124.689 120.570 0.005 0.000 2.355 61 I HA 0.231 4.394 4.170 -0.012 0.000 0.288 61 I C -0.976 175.169 176.117 0.047 0.000 0.999 61 I CA -0.559 60.803 61.300 0.105 0.000 1.163 61 I CB 0.877 38.957 38.000 0.132 0.000 1.316 61 I HN 0.568 nan 8.210 nan 0.000 0.454 62 W N 5.678 127.053 121.300 0.125 0.000 2.316 62 W HA 0.271 4.925 4.660 -0.009 0.000 0.308 62 W C 0.126 176.691 176.519 0.077 0.000 1.106 62 W CA -0.217 57.187 57.345 0.098 0.000 1.262 62 W CB 0.836 30.344 29.460 0.080 0.000 1.233 62 W HN 0.336 nan 8.180 nan 0.000 0.447 63 D N 2.545 123.089 120.400 0.239 0.000 2.225 63 D HA 0.314 4.947 4.640 -0.012 0.000 0.248 63 D C -0.071 176.342 176.300 0.188 0.000 1.096 63 D CA 0.016 54.118 54.000 0.170 0.000 0.863 63 D CB 1.209 42.058 40.800 0.082 0.000 1.156 63 D HN 0.292 nan 8.370 nan 0.000 0.450 64 T N -0.113 114.553 114.554 0.187 0.000 2.932 64 T HA 0.757 5.100 4.350 -0.012 0.000 0.289 64 T C 0.067 174.884 174.700 0.194 0.000 1.039 64 T CA -1.061 61.175 62.100 0.227 0.000 1.024 64 T CB 1.516 70.583 68.868 0.332 0.000 1.090 64 T HN 0.387 nan 8.240 nan 0.000 0.496 65 A N 0.986 123.946 122.820 0.234 0.000 2.488 65 A HA 0.567 4.879 4.320 -0.012 0.000 0.249 65 A C 1.458 179.212 177.584 0.284 0.000 1.083 65 A CA -0.031 52.159 52.037 0.256 0.000 0.768 65 A CB -0.347 18.842 19.000 0.315 0.000 1.017 65 A HN 1.147 nan 8.150 nan 0.000 0.496 66 G N 1.227 110.180 108.800 0.254 0.000 2.404 66 G HA2 0.008 3.961 3.960 -0.012 0.000 0.213 66 G HA3 0.008 3.961 3.960 -0.012 0.000 0.213 66 G C 0.713 175.804 174.900 0.317 0.000 1.189 66 G CA 0.231 45.498 45.100 0.278 0.000 0.796 66 G HN 0.833 nan 8.290 nan 0.000 0.532 67 Q N 0.248 120.206 119.800 0.263 0.000 2.369 67 Q HA 0.050 4.383 4.340 -0.012 0.000 0.295 67 Q C 0.982 177.073 176.000 0.152 0.000 1.075 67 Q CA -0.093 55.813 55.803 0.172 0.000 0.941 67 Q CB 0.845 29.638 28.738 0.092 0.000 1.260 67 Q HN 0.257 nan 8.270 nan 0.000 0.417 68 E N 1.977 122.222 120.200 0.075 0.000 2.274 68 E HA -0.163 4.180 4.350 -0.012 0.000 0.194 68 E C 1.835 178.447 176.600 0.021 0.000 0.996 68 E CA 0.790 57.225 56.400 0.059 0.000 0.840 68 E CB 0.176 29.889 29.700 0.021 0.000 0.772 68 E HN 0.577 nan 8.360 nan 0.000 0.491 69 R N -0.943 119.507 120.500 -0.082 0.000 2.153 69 R HA 0.002 4.335 4.340 -0.012 0.000 0.218 69 R C 1.741 178.008 176.300 -0.055 0.000 1.072 69 R CA 0.942 56.943 56.100 -0.165 0.000 0.990 69 R CB -0.376 29.688 30.300 -0.392 0.000 0.889 69 R HN 0.102 nan 8.270 nan 0.000 0.452 70 F N 0.770 120.782 119.950 0.103 0.000 2.678 70 F HA 0.183 4.703 4.527 -0.011 0.000 0.291 70 F C 1.274 177.159 175.800 0.142 0.000 1.123 70 F CA -0.701 57.367 58.000 0.113 0.000 1.395 70 F CB 0.420 39.487 39.000 0.112 0.000 1.121 70 F HN 0.040 nan 8.300 nan 0.000 0.592 71 Q N 2.443 122.435 119.800 0.321 0.000 2.381 71 Q HA 0.019 4.351 4.340 -0.012 0.000 0.243 71 Q C 0.149 176.281 176.000 0.221 0.000 1.154 71 Q CA -0.203 55.776 55.803 0.293 0.000 0.899 71 Q CB 0.612 29.539 28.738 0.316 0.000 1.396 71 Q HN 0.215 nan 8.270 nan 0.000 0.485 72 S N 4.628 120.461 115.700 0.221 0.000 3.697 72 S HA 0.155 4.618 4.470 -0.012 0.000 0.207 72 S C 1.088 175.764 174.600 0.127 0.000 1.459 72 S CA -0.474 57.821 58.200 0.158 0.000 1.122 72 S CB -0.574 62.719 63.200 0.156 0.000 1.311 72 S HN 0.769 nan 8.310 nan 0.000 0.487 73 L N -0.266 121.024 121.223 0.111 0.000 4.830 73 L HA -0.298 4.035 4.340 -0.012 0.000 0.053 73 L C 1.129 177.990 176.870 -0.015 0.000 3.209 73 L CA 1.745 56.608 54.840 0.038 0.000 1.500 73 L CB -1.650 40.397 42.059 -0.020 0.000 2.957 73 L HN 0.688 nan 8.230 nan 0.000 0.877 74 G N -1.697 107.040 108.800 -0.105 0.000 2.566 74 G HA2 0.581 4.534 3.960 -0.012 0.000 0.311 74 G HA3 0.581 4.534 3.960 -0.012 0.000 0.311 74 G C -1.049 173.800 174.900 -0.085 0.000 1.322 74 G CA 0.096 45.073 45.100 -0.205 0.000 0.969 74 G HN 0.744 nan 8.290 nan 0.000 0.490 75 V N -0.185 119.709 119.914 -0.033 0.000 3.108 75 V HA -0.100 4.012 4.120 -0.012 0.000 0.431 75 V C 0.955 176.905 176.094 -0.240 0.000 0.680 75 V CA 0.227 62.501 62.300 -0.043 0.000 1.948 75 V CB -1.641 30.128 31.823 -0.091 0.000 2.432 75 V HN 1.741 nan 8.190 nan 0.000 0.487 76 A N 4.451 127.218 122.820 -0.087 0.000 2.267 76 A HA 0.335 4.648 4.320 -0.012 0.000 0.213 76 A C 1.277 178.793 177.584 -0.114 0.000 1.192 76 A CA 0.979 52.945 52.037 -0.118 0.000 0.851 76 A CB -0.260 18.715 19.000 -0.042 0.000 0.881 76 A HN 1.808 nan 8.150 nan 0.000 0.494 77 F N -2.205 117.694 119.950 -0.085 0.000 2.494 77 F HA -0.070 4.450 4.527 -0.011 0.000 0.298 77 F C 1.499 177.179 175.800 -0.199 0.000 1.106 77 F CA 0.386 58.222 58.000 -0.273 0.000 1.452 77 F CB -0.807 37.806 39.000 -0.644 0.000 1.085 77 F HN 0.178 nan 8.300 nan 0.000 0.569 78 Y N 1.699 121.511 120.300 -0.815 0.000 2.256 78 Y HA -0.063 4.480 4.550 -0.012 0.000 0.288 78 Y C 1.444 177.161 175.900 -0.306 0.000 1.155 78 Y CA 0.609 58.383 58.100 -0.542 0.000 1.203 78 Y CB -0.525 37.597 38.460 -0.564 0.000 0.980 78 Y HN 0.036 nan 8.280 nan 0.000 0.530 79 R N -0.607 119.827 120.500 -0.110 0.000 2.582 79 R HA 0.332 4.665 4.340 -0.012 0.000 0.271 79 R C 1.452 177.728 176.300 -0.040 0.000 1.078 79 R CA 0.580 56.621 56.100 -0.098 0.000 1.127 79 R CB 0.195 30.443 30.300 -0.087 0.000 1.038 79 R HN 0.373 nan 8.270 nan 0.000 0.500 80 G N 0.527 109.319 108.800 -0.013 0.000 2.234 80 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.260 80 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.260 80 G C 0.327 175.285 174.900 0.098 0.000 0.987 80 G CA 0.135 45.259 45.100 0.040 0.000 0.625 80 G HN 0.899 nan 8.290 nan 0.000 0.532 81 A N 0.559 123.449 122.820 0.116 0.000 2.548 81 A HA 0.464 4.777 4.320 -0.012 0.000 0.247 81 A C 1.165 178.973 177.584 0.374 0.000 1.067 81 A CA 1.090 53.267 52.037 0.234 0.000 0.757 81 A CB 0.182 19.365 19.000 0.305 0.000 0.996 81 A HN 0.338 nan 8.150 nan 0.000 0.504 82 D N 0.680 121.239 120.400 0.265 0.000 2.327 82 D HA 0.091 4.723 4.640 -0.012 0.000 0.205 82 D C 0.242 176.488 176.300 -0.091 0.000 0.989 82 D CA 0.742 54.838 54.000 0.159 0.000 0.873 82 D CB 0.409 41.245 40.800 0.060 0.000 0.955 82 D HN 0.493 nan 8.370 nan 0.000 0.515 83 C N 0.161 119.455 119.300 -0.011 0.000 2.994 83 C HA 0.584 5.037 4.460 -0.012 0.000 0.305 83 C C -1.268 173.667 174.990 -0.093 0.000 1.251 83 C CA -0.836 58.025 59.018 -0.262 0.000 1.478 83 C CB 1.426 29.043 27.740 -0.204 0.000 1.922 83 C HN 0.375 nan 8.230 nan 0.000 0.472 84 C N 5.204 124.349 119.300 -0.258 0.000 2.344 84 C HA 0.729 5.181 4.460 -0.012 0.000 0.326 84 C C -0.616 174.309 174.990 -0.109 0.000 1.201 84 C CA -0.272 58.546 59.018 -0.335 0.000 1.410 84 C CB -0.447 26.719 27.740 -0.957 0.000 2.070 84 C HN 0.750 nan 8.230 nan 0.000 0.445 85 V N 7.974 127.831 119.914 -0.095 0.000 2.432 85 V HA 0.323 4.435 4.120 -0.012 0.000 0.271 85 V C 0.197 176.275 176.094 -0.026 0.000 1.046 85 V CA 0.009 62.269 62.300 -0.068 0.000 0.945 85 V CB 0.988 32.728 31.823 -0.140 0.000 0.992 85 V HN 0.746 nan 8.190 nan 0.000 0.471 86 L N 5.973 127.229 121.223 0.054 0.000 2.282 86 L HA 0.656 4.989 4.340 -0.012 0.000 0.288 86 L C -0.539 176.370 176.870 0.065 0.000 1.033 86 L CA -0.546 54.325 54.840 0.053 0.000 0.807 86 L CB 1.831 43.986 42.059 0.161 0.000 1.209 86 L HN 0.364 nan 8.230 nan 0.000 0.423 87 V N 3.780 123.692 119.914 -0.002 0.000 2.735 87 V HA 0.578 4.691 4.120 -0.012 0.000 0.310 87 V C -0.592 175.584 176.094 0.136 0.000 1.061 87 V CA -0.617 61.698 62.300 0.026 0.000 0.913 87 V CB 1.862 33.662 31.823 -0.039 0.000 1.005 87 V HN 0.608 nan 8.190 nan 0.000 0.428 88 F N 0.845 120.827 119.950 0.053 0.000 2.643 88 F HA 0.764 5.284 4.527 -0.011 0.000 0.314 88 F C -1.073 174.793 175.800 0.110 0.000 1.096 88 F CA -1.055 56.999 58.000 0.090 0.000 0.953 88 F CB 1.788 40.876 39.000 0.146 0.000 1.345 88 F HN 0.427 nan 8.300 nan 0.000 0.468 89 D N 2.090 122.661 120.400 0.286 0.000 2.412 89 D HA 0.225 4.857 4.640 -0.012 0.000 0.224 89 D C 1.227 177.689 176.300 0.270 0.000 1.093 89 D CA -0.365 53.736 54.000 0.167 0.000 0.850 89 D CB 1.845 42.755 40.800 0.184 0.000 1.046 89 D HN 0.664 nan 8.370 nan 0.000 0.507 90 V N 2.250 122.237 119.914 0.122 0.000 2.794 90 V HA -0.189 3.923 4.120 -0.012 0.000 0.260 90 V C 1.676 177.881 176.094 0.185 0.000 1.103 90 V CA 2.221 64.650 62.300 0.215 0.000 1.125 90 V CB -1.591 30.295 31.823 0.105 0.000 0.702 90 V HN 0.669 nan 8.190 nan 0.000 0.494 91 T N -2.517 112.136 114.554 0.166 0.000 3.044 91 T HA 0.519 4.862 4.350 -0.012 0.000 0.250 91 T C 0.831 175.591 174.700 0.100 0.000 1.081 91 T CA 0.525 62.693 62.100 0.113 0.000 1.040 91 T CB 0.061 68.975 68.868 0.076 0.000 0.962 91 T HN 0.973 nan 8.240 nan 0.000 0.506 92 A N 2.526 125.435 122.820 0.147 0.000 2.511 92 A HA 0.675 4.988 4.320 -0.012 0.000 0.340 92 A C -1.725 175.949 177.584 0.151 0.000 1.396 92 A CA -1.686 50.431 52.037 0.133 0.000 0.887 92 A CB 0.985 20.070 19.000 0.141 0.000 1.145 92 A HN 0.094 nan 8.150 nan 0.000 0.497 93 P HA -0.199 nan 4.420 nan 0.000 0.217 93 P C 1.344 178.709 177.300 0.107 0.000 1.148 93 P CA 1.457 64.615 63.100 0.096 0.000 0.828 93 P CB 0.234 31.970 31.700 0.059 0.000 0.783 94 N N -1.113 117.642 118.700 0.091 0.000 2.381 94 N HA -0.120 4.613 4.740 -0.012 0.000 0.182 94 N C 1.418 176.980 175.510 0.086 0.000 1.025 94 N CA 1.753 54.847 53.050 0.072 0.000 0.888 94 N CB -0.529 37.996 38.487 0.064 0.000 0.965 94 N HN 0.159 nan 8.380 nan 0.000 0.438 95 T N -3.310 111.327 114.554 0.138 0.000 3.014 95 T HA -0.038 4.305 4.350 -0.012 0.000 0.263 95 T C 1.746 176.517 174.700 0.117 0.000 1.078 95 T CA 0.262 62.469 62.100 0.180 0.000 1.135 95 T CB -0.674 68.347 68.868 0.255 0.000 0.895 95 T HN 0.248 nan 8.240 nan 0.000 0.480 96 F N 2.309 122.160 119.950 -0.166 0.000 2.206 96 F HA 0.176 4.695 4.527 -0.012 0.000 0.298 96 F C 2.224 177.750 175.800 -0.457 0.000 1.090 96 F CA 0.842 58.490 58.000 -0.587 0.000 1.323 96 F CB -0.088 38.440 39.000 -0.787 0.000 1.028 96 F HN -0.015 nan 8.300 nan 0.000 0.492 97 K N -0.466 119.771 120.400 -0.272 0.000 2.209 97 K HA -0.118 4.195 4.320 -0.012 0.000 0.204 97 K C 1.587 178.017 176.600 -0.283 0.000 1.048 97 K CA 1.737 57.847 56.287 -0.294 0.000 0.940 97 K CB -0.409 32.037 32.500 -0.091 0.000 0.729 97 K HN 0.257 nan 8.250 nan 0.000 0.451 98 T N 1.511 115.964 114.554 -0.168 0.000 3.100 98 T HA 0.105 4.448 4.350 -0.012 0.000 0.253 98 T C 1.657 176.367 174.700 0.016 0.000 1.118 98 T CA 0.182 62.256 62.100 -0.045 0.000 1.058 98 T CB 0.042 68.997 68.868 0.145 0.000 0.953 98 T HN 0.102 nan 8.240 nan 0.000 0.515 99 L N 1.122 122.211 121.223 -0.225 0.000 2.043 99 L HA -0.179 4.154 4.340 -0.012 0.000 0.212 99 L C 2.537 179.421 176.870 0.022 0.000 1.075 99 L CA 1.400 56.090 54.840 -0.251 0.000 0.752 99 L CB -0.613 40.766 42.059 -1.132 0.000 0.891 99 L HN 0.212 nan 8.230 nan 0.000 0.432 100 D N -0.011 120.415 120.400 0.042 0.000 2.106 100 D HA -0.155 4.478 4.640 -0.012 0.000 0.191 100 D C 2.301 178.673 176.300 0.121 0.000 0.997 100 D CA 1.863 56.013 54.000 0.250 0.000 0.834 100 D CB -0.006 40.916 40.800 0.204 0.000 0.956 100 D HN 0.292 nan 8.370 nan 0.000 0.448 101 S N 0.037 115.737 115.700 0.000 0.000 2.365 101 S HA -0.218 4.245 4.470 -0.012 0.000 0.225 101 S C 1.992 176.554 174.600 -0.063 0.000 1.039 101 S CA 1.241 59.377 58.200 -0.106 0.000 1.033 101 S CB -0.999 62.032 63.200 -0.282 0.000 0.887 101 S HN 0.443 nan 8.310 nan 0.000 0.447 102 W N 1.814 123.163 121.300 0.081 0.000 2.354 102 W HA 0.007 4.660 4.660 -0.011 0.000 0.315 102 W C 2.905 179.547 176.519 0.205 0.000 1.206 102 W CA 0.929 58.362 57.345 0.146 0.000 1.290 102 W CB -0.338 29.194 29.460 0.119 0.000 1.152 102 W HN 0.189 nan 8.180 nan 0.000 0.489 103 R N 0.810 121.540 120.500 0.383 0.000 2.097 103 R HA -0.206 4.127 4.340 -0.012 0.000 0.236 103 R C 1.797 178.258 176.300 0.269 0.000 1.135 103 R CA 2.402 58.636 56.100 0.224 0.000 0.934 103 R CB -0.732 29.584 30.300 0.027 0.000 0.846 103 R HN 0.084 nan 8.270 nan 0.000 0.431 104 D N 0.072 120.575 120.400 0.171 0.000 2.104 104 D HA -0.202 4.431 4.640 -0.012 0.000 0.194 104 D C 1.832 178.225 176.300 0.155 0.000 0.994 104 D CA 1.314 55.392 54.000 0.129 0.000 0.830 104 D CB -0.393 40.442 40.800 0.058 0.000 0.959 104 D HN 0.282 nan 8.370 nan 0.000 0.452 105 E N 0.502 120.802 120.200 0.167 0.000 2.070 105 E HA -0.196 4.146 4.350 -0.012 0.000 0.197 105 E C 1.954 178.713 176.600 0.266 0.000 1.004 105 E CA 0.820 57.310 56.400 0.150 0.000 0.805 105 E CB -0.678 29.098 29.700 0.126 0.000 0.744 105 E HN 0.314 nan 8.360 nan 0.000 0.451 106 F N 0.545 120.698 119.950 0.338 0.000 2.069 106 F HA -0.146 4.373 4.527 -0.012 0.000 0.298 106 F C 1.977 177.910 175.800 0.221 0.000 1.113 106 F CA 1.620 59.874 58.000 0.424 0.000 1.214 106 F CB -0.357 38.876 39.000 0.389 0.000 0.978 106 F HN 0.057 nan 8.300 nan 0.000 0.474 107 L N -0.038 121.312 121.223 0.212 0.000 2.191 107 L HA -0.243 4.090 4.340 -0.012 0.000 0.212 107 L C 2.400 179.203 176.870 -0.111 0.000 1.103 107 L CA 0.413 55.251 54.840 -0.004 0.000 0.769 107 L CB -0.607 41.567 42.059 0.191 0.000 0.908 107 L HN 0.260 nan 8.230 nan 0.000 0.438 108 I N -0.340 120.197 120.570 -0.055 0.000 2.252 108 I HA -0.226 3.937 4.170 -0.012 0.000 0.245 108 I C 2.584 178.601 176.117 -0.167 0.000 1.102 108 I CA 1.424 62.669 61.300 -0.091 0.000 1.385 108 I CB -0.890 37.070 38.000 -0.066 0.000 1.064 108 I HN 0.414 nan 8.210 nan 0.000 0.414 109 Q N 0.399 120.066 119.800 -0.222 0.000 2.096 109 Q HA 0.057 4.389 4.340 -0.012 0.000 0.197 109 Q C 2.210 178.032 176.000 -0.297 0.000 0.964 109 Q CA 1.458 57.080 55.803 -0.301 0.000 0.838 109 Q CB -0.337 28.080 28.738 -0.534 0.000 0.906 109 Q HN 0.466 nan 8.270 nan 0.000 0.444 110 A N 0.924 123.481 122.820 -0.437 0.000 2.208 110 A HA 0.049 4.362 4.320 -0.012 0.000 0.209 110 A C 0.923 178.295 177.584 -0.354 0.000 1.161 110 A CA 0.079 51.823 52.037 -0.488 0.000 0.782 110 A CB -0.096 18.342 19.000 -0.936 0.000 0.816 110 A HN 0.193 nan 8.150 nan 0.000 0.477 111 S N 1.313 116.841 115.700 -0.287 0.000 3.290 111 S HA -0.091 4.372 4.470 -0.012 0.000 0.255 111 S C -2.237 172.268 174.600 -0.158 0.000 0.721 111 S CA 0.791 58.880 58.200 -0.184 0.000 1.365 111 S CB -1.125 61.997 63.200 -0.130 0.000 0.903 111 S HN 0.655 nan 8.310 nan 0.000 0.410 112 P HA 0.379 nan 4.420 nan 0.000 0.287 112 P C 0.092 177.374 177.300 -0.030 0.000 1.270 112 P CA -0.842 62.191 63.100 -0.112 0.000 0.844 112 P CB 0.736 32.332 31.700 -0.173 0.000 1.068 113 R N 1.000 121.504 120.500 0.007 0.000 2.679 113 R HA 0.021 4.354 4.340 -0.012 0.000 0.268 113 R C 0.320 176.656 176.300 0.060 0.000 1.044 113 R CA 0.322 56.438 56.100 0.026 0.000 1.105 113 R CB -0.326 29.990 30.300 0.026 0.000 0.989 113 R HN 0.598 nan 8.270 nan 0.000 0.447 114 D N 1.699 122.131 120.400 0.054 0.000 2.737 114 D HA -0.105 4.528 4.640 -0.012 0.000 0.238 114 D C -1.629 174.742 176.300 0.119 0.000 1.157 114 D CA -0.048 53.996 54.000 0.074 0.000 0.694 114 D CB -0.186 40.657 40.800 0.071 0.000 1.021 114 D HN 0.401 nan 8.370 nan 0.000 0.420 115 P HA -0.195 nan 4.420 nan 0.000 0.219 115 P C 1.258 178.713 177.300 0.258 0.000 1.158 115 P CA 1.341 64.533 63.100 0.153 0.000 0.895 115 P CB 0.162 31.918 31.700 0.093 0.000 0.792 116 E N -1.847 118.460 120.200 0.178 0.000 2.435 116 E HA -0.058 4.285 4.350 -0.012 0.000 0.195 116 E C 1.126 177.837 176.600 0.185 0.000 1.029 116 E CA 0.106 56.614 56.400 0.180 0.000 0.865 116 E CB -0.199 29.542 29.700 0.068 0.000 0.833 116 E HN 0.142 nan 8.360 nan 0.000 0.510 117 N N 0.012 118.813 118.700 0.168 0.000 2.412 117 N HA -0.040 4.693 4.740 -0.012 0.000 0.184 117 N C -0.150 175.450 175.510 0.151 0.000 1.101 117 N CA 0.114 53.240 53.050 0.128 0.000 0.881 117 N CB 0.003 38.540 38.487 0.084 0.000 0.969 117 N HN 0.110 nan 8.380 nan 0.000 0.459 118 F N 4.047 124.046 119.950 0.081 0.000 2.495 118 F HA 0.210 4.730 4.527 -0.012 0.000 0.365 118 F C -1.938 173.806 175.800 -0.094 0.000 1.090 118 F CA -2.087 55.905 58.000 -0.013 0.000 1.235 118 F CB 0.724 39.707 39.000 -0.028 0.000 1.119 118 F HN -0.054 nan 8.300 nan 0.000 0.562 119 P HA 0.115 nan 4.420 nan 0.000 0.279 119 P C -1.141 175.782 177.300 -0.629 0.000 1.318 119 P CA 0.349 63.113 63.100 -0.561 0.000 0.819 119 P CB -0.016 31.375 31.700 -0.515 0.000 0.927 120 F N 2.241 122.161 119.950 -0.050 0.000 2.411 120 F HA 0.530 5.050 4.527 -0.012 0.000 0.324 120 F C 0.779 176.590 175.800 0.018 0.000 1.086 120 F CA -0.667 57.347 58.000 0.023 0.000 1.028 120 F CB 1.269 40.346 39.000 0.129 0.000 1.284 120 F HN 0.030 nan 8.300 nan 0.000 0.501 121 V N 1.771 121.821 119.914 0.227 0.000 2.733 121 V HA 0.381 4.494 4.120 -0.012 0.000 0.306 121 V C -0.985 175.242 176.094 0.222 0.000 1.084 121 V CA -0.835 61.578 62.300 0.189 0.000 0.905 121 V CB 1.927 33.766 31.823 0.027 0.000 1.010 121 V HN 0.476 nan 8.190 nan 0.000 0.424 122 V N 5.892 126.004 119.914 0.330 0.000 2.435 122 V HA 0.530 4.643 4.120 -0.012 0.000 0.290 122 V C -0.321 175.953 176.094 0.299 0.000 1.030 122 V CA -0.477 62.052 62.300 0.382 0.000 0.881 122 V CB 1.709 33.894 31.823 0.603 0.000 0.983 122 V HN 0.648 nan 8.190 nan 0.000 0.445 123 L N 4.397 125.705 121.223 0.142 0.000 2.298 123 L HA 0.594 4.927 4.340 -0.012 0.000 0.284 123 L C 0.809 177.508 176.870 -0.286 0.000 1.013 123 L CA -0.507 54.293 54.840 -0.067 0.000 0.824 123 L CB 1.533 43.512 42.059 -0.134 0.000 1.221 123 L HN 0.744 nan 8.230 nan 0.000 0.418 124 G N 2.736 111.253 108.800 -0.473 0.000 2.770 124 G HA2 0.064 4.017 3.960 -0.012 0.000 0.307 124 G HA3 0.064 4.017 3.960 -0.012 0.000 0.307 124 G C -0.240 174.338 174.900 -0.537 0.000 0.863 124 G CA -0.283 44.238 45.100 -0.966 0.000 1.595 124 G HN 0.727 nan 8.290 nan 0.000 0.496 125 N N 1.538 119.961 118.700 -0.462 0.000 2.495 125 N HA 0.263 4.996 4.740 -0.012 0.000 0.280 125 N C 0.200 175.644 175.510 -0.111 0.000 1.168 125 N CA -0.470 52.454 53.050 -0.210 0.000 0.978 125 N CB 0.415 38.826 38.487 -0.126 0.000 1.191 125 N HN 0.387 nan 8.380 nan 0.000 0.497 126 K N 1.159 121.518 120.400 -0.069 0.000 3.287 126 K HA -0.073 4.240 4.320 -0.012 0.000 0.268 126 K C 0.879 177.444 176.600 -0.057 0.000 1.339 126 K CA 0.405 56.676 56.287 -0.026 0.000 0.800 126 K CB -1.895 30.696 32.500 0.151 0.000 1.744 126 K HN 0.688 nan 8.250 nan 0.000 0.526 127 I N -1.169 119.346 120.570 -0.091 0.000 3.456 127 I HA -0.092 4.071 4.170 -0.012 0.000 0.291 127 I C 1.486 177.533 176.117 -0.115 0.000 1.307 127 I CA 1.074 62.336 61.300 -0.063 0.000 1.333 127 I CB -0.316 37.649 38.000 -0.058 0.000 1.032 127 I HN 0.113 nan 8.210 nan 0.000 0.506 128 D N 1.220 121.462 120.400 -0.264 0.000 2.371 128 D HA -0.108 4.525 4.640 -0.012 0.000 0.221 128 D C 0.478 176.572 176.300 -0.344 0.000 0.986 128 D CA 0.405 54.190 54.000 -0.358 0.000 0.899 128 D CB -0.265 40.232 40.800 -0.506 0.000 0.902 128 D HN 0.447 nan 8.370 nan 0.000 0.530 129 F N 1.180 121.121 119.950 -0.015 0.000 2.432 129 F HA 0.216 4.736 4.527 -0.012 0.000 0.329 129 F C 1.797 177.598 175.800 0.001 0.000 1.076 129 F CA -1.090 56.909 58.000 -0.002 0.000 1.018 129 F CB 1.500 40.506 39.000 0.009 0.000 1.201 129 F HN -0.207 nan 8.300 nan 0.000 0.489 130 E N -0.732 119.595 120.200 0.212 0.000 2.400 130 E HA -0.020 4.323 4.350 -0.012 0.000 0.195 130 E C 0.056 176.713 176.600 0.095 0.000 1.012 130 E CA 0.192 56.662 56.400 0.116 0.000 0.875 130 E CB -0.296 29.449 29.700 0.075 0.000 0.859 130 E HN 0.557 nan 8.360 nan 0.000 0.498 131 N N 2.471 121.227 118.700 0.092 0.000 2.678 131 N HA -0.068 4.665 4.740 -0.012 0.000 0.223 131 N C -0.034 175.510 175.510 0.055 0.000 1.455 131 N CA -0.102 52.970 53.050 0.037 0.000 0.907 131 N CB -0.255 38.213 38.487 -0.032 0.000 1.239 131 N HN 0.139 nan 8.380 nan 0.000 0.497 132 R N 1.346 121.892 120.500 0.077 0.000 2.538 132 R HA -0.152 4.181 4.340 -0.012 0.000 0.273 132 R C 0.629 176.958 176.300 0.049 0.000 0.967 132 R CA 1.157 57.300 56.100 0.072 0.000 1.101 132 R CB 0.378 30.715 30.300 0.061 0.000 0.908 132 R HN 0.329 nan 8.270 nan 0.000 0.411 133 Q N 2.065 121.896 119.800 0.052 0.000 1.982 133 Q HA 0.169 4.502 4.340 -0.012 0.000 0.208 133 Q C -1.082 174.924 176.000 0.010 0.000 0.751 133 Q CA -0.172 55.649 55.803 0.031 0.000 0.914 133 Q CB 1.528 30.287 28.738 0.036 0.000 1.207 133 Q HN 0.380 nan 8.270 nan 0.000 0.433 134 V N 1.704 121.628 119.914 0.016 0.000 2.357 134 V HA 0.590 4.702 4.120 -0.012 0.000 0.284 134 V C 0.128 176.177 176.094 -0.075 0.000 1.018 134 V CA -0.768 61.481 62.300 -0.086 0.000 0.841 134 V CB 1.070 32.825 31.823 -0.113 0.000 0.991 134 V HN 0.242 nan 8.190 nan 0.000 0.437 135 A N 3.865 126.611 122.820 -0.122 0.000 2.466 135 A HA 0.338 4.651 4.320 -0.012 0.000 0.238 135 A C 1.483 179.015 177.584 -0.086 0.000 1.074 135 A CA 0.382 52.373 52.037 -0.076 0.000 0.774 135 A CB 0.112 19.069 19.000 -0.072 0.000 1.015 135 A HN 0.854 nan 8.150 nan 0.000 0.498 136 T N 0.860 115.408 114.554 -0.011 0.000 2.821 136 T HA -0.131 4.212 4.350 -0.012 0.000 0.267 136 T C 1.749 176.416 174.700 -0.056 0.000 1.046 136 T CA 1.894 64.012 62.100 0.030 0.000 1.139 136 T CB -0.217 68.703 68.868 0.086 0.000 0.871 136 T HN 0.863 nan 8.240 nan 0.000 0.454 137 K N 1.132 121.499 120.400 -0.054 0.000 2.296 137 K HA 0.065 4.378 4.320 -0.012 0.000 0.200 137 K C 2.281 178.838 176.600 -0.071 0.000 1.048 137 K CA 0.742 56.997 56.287 -0.053 0.000 0.966 137 K CB 0.008 32.490 32.500 -0.030 0.000 0.754 137 K HN 0.103 nan 8.250 nan 0.000 0.466 138 R N 1.305 121.730 120.500 -0.125 0.000 2.062 138 R HA 0.061 4.394 4.340 -0.012 0.000 0.226 138 R C 2.284 178.484 176.300 -0.166 0.000 1.125 138 R CA 1.398 57.415 56.100 -0.138 0.000 0.966 138 R CB -0.510 29.635 30.300 -0.258 0.000 0.861 138 R HN 0.285 nan 8.270 nan 0.000 0.433 139 A N 0.499 123.063 122.820 -0.427 0.000 1.902 139 A HA -0.208 4.105 4.320 -0.012 0.000 0.217 139 A C 2.070 179.478 177.584 -0.292 0.000 1.181 139 A CA 1.616 53.416 52.037 -0.396 0.000 0.623 139 A CB -0.555 18.150 19.000 -0.492 0.000 0.818 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 Q N -0.691 118.902 119.800 -0.347 0.000 2.167 140 Q HA -0.063 4.270 4.340 -0.012 0.000 0.202 140 Q C 2.411 178.433 176.000 0.037 0.000 0.970 140 Q CA 1.193 56.888 55.803 -0.180 0.000 0.855 140 Q CB -0.373 28.308 28.738 -0.095 0.000 0.911 140 Q HN 0.699 nan 8.270 nan 0.000 0.438 141 A N 0.434 123.297 122.820 0.072 0.000 1.845 141 A HA -0.211 4.102 4.320 -0.012 0.000 0.215 141 A C 1.739 179.446 177.584 0.205 0.000 1.195 141 A CA 1.273 53.392 52.037 0.136 0.000 0.616 141 A CB -1.201 17.868 19.000 0.114 0.000 0.832 141 A HN 0.639 nan 8.150 nan 0.000 0.443 142 W N 0.324 121.678 121.300 0.090 0.000 2.335 142 W HA -0.280 4.372 4.660 -0.012 0.000 0.311 142 W C 2.397 178.930 176.519 0.024 0.000 1.213 142 W CA 2.127 59.503 57.345 0.051 0.000 1.274 142 W CB -0.635 28.851 29.460 0.043 0.000 1.148 142 W HN 0.397 nan 8.180 nan 0.000 0.498 143 C N -0.925 118.604 119.300 0.382 0.000 2.388 143 C HA -0.276 4.177 4.460 -0.012 0.000 0.277 143 C C 2.524 177.526 174.990 0.020 0.000 1.210 143 C CA 1.456 60.603 59.018 0.216 0.000 1.743 143 C CB -1.804 26.116 27.740 0.300 0.000 2.047 143 C HN 0.534 nan 8.230 nan 0.000 0.458 144 Y N 2.155 122.443 120.300 -0.020 0.000 2.165 144 Y HA -0.237 4.305 4.550 -0.012 0.000 0.286 144 Y C 2.724 178.554 175.900 -0.116 0.000 1.155 144 Y CA 2.003 60.075 58.100 -0.048 0.000 1.164 144 Y CB -0.274 38.172 38.460 -0.024 0.000 0.978 144 Y HN 0.452 nan 8.280 nan 0.000 0.513 145 S N -0.418 115.199 115.700 -0.139 0.000 2.571 145 S HA -0.093 4.370 4.470 -0.012 0.000 0.245 145 S C 0.413 174.767 174.600 -0.410 0.000 0.976 145 S CA 0.634 58.681 58.200 -0.255 0.000 0.954 145 S CB -0.307 62.751 63.200 -0.236 0.000 0.756 145 S HN 0.252 nan 8.310 nan 0.000 0.535 146 K N 2.183 122.301 120.400 -0.470 0.000 2.877 146 K HA 0.277 4.589 4.320 -0.012 0.000 0.176 146 K C -0.247 176.178 176.600 -0.292 0.000 1.075 146 K CA -0.362 55.660 56.287 -0.441 0.000 0.939 146 K CB -0.290 31.815 32.500 -0.657 0.000 1.237 146 K HN 0.239 nan 8.250 nan 0.000 0.607 147 N N 2.889 121.415 118.700 -0.290 0.000 2.725 147 N HA -0.256 4.477 4.740 -0.012 0.000 0.251 147 N C -0.576 174.804 175.510 -0.216 0.000 1.031 147 N CA 0.784 53.696 53.050 -0.229 0.000 0.720 147 N CB -0.905 37.527 38.487 -0.091 0.000 0.930 147 N HN 0.913 nan 8.380 nan 0.000 0.543 148 N N -0.459 118.014 118.700 -0.378 0.000 2.586 148 N HA -0.229 4.504 4.740 -0.012 0.000 0.282 148 N C -0.349 175.171 175.510 0.015 0.000 1.171 148 N CA 0.940 53.881 53.050 -0.182 0.000 0.733 148 N CB -0.987 37.440 38.487 -0.100 0.000 0.910 148 N HN 0.553 nan 8.380 nan 0.000 0.548 149 I N -0.445 120.161 120.570 0.060 0.000 2.412 149 I HA 0.614 4.777 4.170 -0.012 0.000 0.296 149 I C -2.308 173.929 176.117 0.200 0.000 0.987 149 I CA -2.422 58.963 61.300 0.142 0.000 1.180 149 I CB 1.467 39.581 38.000 0.190 0.000 1.340 149 I HN -0.020 nan 8.210 nan 0.000 0.455 150 P HA -0.024 nan 4.420 nan 0.000 0.262 150 P C -1.492 175.952 177.300 0.241 0.000 1.182 150 P CA 0.538 63.744 63.100 0.178 0.000 0.761 150 P CB 0.034 31.903 31.700 0.282 0.000 0.795 151 Y N 4.440 124.675 120.300 -0.109 0.000 2.364 151 Y HA 0.627 5.170 4.550 -0.011 0.000 0.340 151 Y C -1.385 174.285 175.900 -0.383 0.000 0.975 151 Y CA -1.011 57.061 58.100 -0.046 0.000 1.089 151 Y CB 0.873 39.367 38.460 0.057 0.000 1.192 151 Y HN 0.203 nan 8.280 nan 0.000 0.454 152 F N 3.473 123.024 119.950 -0.666 0.000 2.561 152 F HA 0.405 4.926 4.527 -0.011 0.000 0.313 152 F C -0.492 174.847 175.800 -0.768 0.000 1.126 152 F CA -0.992 56.655 58.000 -0.589 0.000 0.918 152 F CB 2.012 40.824 39.000 -0.313 0.000 1.199 152 F HN 0.393 nan 8.300 nan 0.000 0.444 153 E N 1.909 121.851 120.200 -0.430 0.000 2.146 153 E HA 0.491 4.834 4.350 -0.012 0.000 0.282 153 E C -0.630 175.881 176.600 -0.149 0.000 0.989 153 E CA -0.535 55.685 56.400 -0.301 0.000 0.799 153 E CB 1.656 31.250 29.700 -0.175 0.000 1.088 153 E HN 0.647 nan 8.360 nan 0.000 0.397 154 T N -0.577 113.887 114.554 -0.150 0.000 2.916 154 T HA 0.505 4.848 4.350 -0.012 0.000 0.292 154 T C -0.321 174.316 174.700 -0.106 0.000 1.055 154 T CA -0.961 61.075 62.100 -0.106 0.000 1.009 154 T CB 1.840 70.644 68.868 -0.106 0.000 1.118 154 T HN 0.199 nan 8.240 nan 0.000 0.497 155 S N -0.053 115.588 115.700 -0.098 0.000 2.552 155 S HA 0.597 5.060 4.470 -0.012 0.000 0.314 155 S C 1.115 175.652 174.600 -0.105 0.000 1.099 155 S CA -0.286 57.837 58.200 -0.129 0.000 1.070 155 S CB 0.726 63.822 63.200 -0.174 0.000 0.998 155 S HN 1.060 nan 8.310 nan 0.000 0.474 156 A N 4.910 127.687 122.820 -0.072 0.000 2.066 156 A HA 0.072 4.384 4.320 -0.012 0.000 0.218 156 A C 1.943 179.472 177.584 -0.093 0.000 1.157 156 A CA 1.223 53.269 52.037 0.015 0.000 0.670 156 A CB -0.270 18.817 19.000 0.145 0.000 0.804 156 A HN 0.825 nan 8.150 nan 0.000 0.453 157 K N -0.287 119.855 120.400 -0.430 0.000 2.141 157 K HA 0.027 4.340 4.320 -0.012 0.000 0.202 157 K C 1.310 177.553 176.600 -0.595 0.000 1.045 157 K CA 0.990 56.596 56.287 -1.135 0.000 0.971 157 K CB -0.028 31.635 32.500 -1.394 0.000 0.795 157 K HN 0.424 nan 8.250 nan 0.000 0.459 158 E N 0.322 120.294 120.200 -0.380 0.000 2.479 158 E HA 0.101 4.444 4.350 -0.012 0.000 0.193 158 E C -0.335 176.175 176.600 -0.151 0.000 1.049 158 E CA 0.354 56.609 56.400 -0.241 0.000 0.870 158 E CB 0.575 30.146 29.700 -0.214 0.000 0.944 158 E HN 0.431 nan 8.360 nan 0.000 0.492 159 A N 1.925 124.666 122.820 -0.132 0.000 2.251 159 A HA -0.185 4.128 4.320 -0.012 0.000 0.283 159 A C -0.007 177.545 177.584 -0.052 0.000 1.415 159 A CA 0.484 52.484 52.037 -0.061 0.000 0.742 159 A CB -1.711 17.270 19.000 -0.031 0.000 1.151 159 A HN 0.189 nan 8.150 nan 0.000 0.354 160 I N 1.225 121.756 120.570 -0.064 0.000 2.377 160 I HA 0.321 4.484 4.170 -0.012 0.000 0.293 160 I C 1.287 177.382 176.117 -0.037 0.000 0.987 160 I CA -0.418 60.852 61.300 -0.050 0.000 1.185 160 I CB 1.025 38.986 38.000 -0.066 0.000 1.341 160 I HN 0.594 nan 8.210 nan 0.000 0.455 161 N N 3.116 121.805 118.700 -0.018 0.000 2.765 161 N HA -0.163 4.570 4.740 -0.012 0.000 0.248 161 N C 1.273 176.737 175.510 -0.076 0.000 1.063 161 N CA 0.891 53.932 53.050 -0.015 0.000 0.862 161 N CB -0.574 37.934 38.487 0.035 0.000 1.145 161 N HN 0.458 nan 8.380 nan 0.000 0.581 162 V N 0.620 120.516 119.914 -0.030 0.000 2.237 162 V HA -0.221 3.892 4.120 -0.012 0.000 0.245 162 V C 2.379 178.485 176.094 0.020 0.000 1.046 162 V CA 2.482 64.793 62.300 0.018 0.000 1.007 162 V CB -0.350 31.529 31.823 0.094 0.000 0.638 162 V HN 0.310 nan 8.190 nan 0.000 0.445 163 E N -0.023 120.209 120.200 0.054 0.000 2.077 163 E HA -0.241 4.102 4.350 -0.012 0.000 0.193 163 E C 2.249 178.839 176.600 -0.018 0.000 0.989 163 E CA 1.619 58.078 56.400 0.098 0.000 0.800 163 E CB -0.260 29.512 29.700 0.119 0.000 0.746 163 E HN 0.612 nan 8.360 nan 0.000 0.452 164 Q N -0.533 119.223 119.800 -0.073 0.000 2.020 164 Q HA -0.174 4.159 4.340 -0.012 0.000 0.202 164 Q C 2.134 177.876 176.000 -0.430 0.000 0.982 164 Q CA 1.669 57.395 55.803 -0.128 0.000 0.838 164 Q CB -0.328 28.397 28.738 -0.022 0.000 0.899 164 Q HN 0.385 nan 8.270 nan 0.000 0.423 165 A N 0.208 122.581 122.820 -0.746 0.000 1.869 165 A HA -0.235 4.078 4.320 -0.012 0.000 0.218 165 A C 1.797 178.874 177.584 -0.844 0.000 1.203 165 A CA 1.796 53.039 52.037 -1.324 0.000 0.638 165 A CB -1.171 17.201 19.000 -1.045 0.000 0.831 165 A HN 0.484 nan 8.150 nan 0.000 0.450 166 F N -0.827 118.743 119.950 -0.633 0.000 2.365 166 F HA -0.102 4.419 4.527 -0.010 0.000 0.300 166 F C 2.582 178.184 175.800 -0.330 0.000 1.090 166 F CA 1.486 59.128 58.000 -0.596 0.000 1.408 166 F CB -0.193 38.053 39.000 -1.256 0.000 1.060 166 F HN 0.226 nan 8.300 nan 0.000 0.534 167 Q N 0.029 119.773 119.800 -0.094 0.000 2.084 167 Q HA -0.138 4.195 4.340 -0.012 0.000 0.202 167 Q C 2.204 178.174 176.000 -0.050 0.000 0.978 167 Q CA 2.238 58.025 55.803 -0.027 0.000 0.844 167 Q CB -0.655 28.079 28.738 -0.007 0.000 0.898 167 Q HN 0.244 nan 8.270 nan 0.000 0.426 168 T N 0.353 114.835 114.554 -0.119 0.000 2.737 168 T HA -0.066 4.277 4.350 -0.012 0.000 0.265 168 T C 1.758 176.418 174.700 -0.065 0.000 1.038 168 T CA 1.270 63.349 62.100 -0.035 0.000 1.144 168 T CB -0.254 68.677 68.868 0.104 0.000 0.866 168 T HN 0.217 nan 8.240 nan 0.000 0.434 169 I N 1.714 122.185 120.570 -0.165 0.000 2.091 169 I HA -0.262 3.901 4.170 -0.012 0.000 0.239 169 I C 2.973 179.046 176.117 -0.073 0.000 1.061 169 I CA 1.469 62.675 61.300 -0.157 0.000 1.317 169 I CB -0.643 37.190 38.000 -0.278 0.000 1.031 169 I HN 0.190 nan 8.210 nan 0.000 0.401 170 A N 0.785 123.591 122.820 -0.022 0.000 1.892 170 A HA -0.291 4.022 4.320 -0.012 0.000 0.218 170 A C 2.464 180.049 177.584 0.002 0.000 1.188 170 A CA 2.333 54.385 52.037 0.025 0.000 0.631 170 A CB -0.789 18.253 19.000 0.070 0.000 0.822 170 A HN 0.477 nan 8.150 nan 0.000 0.447 171 R N -0.681 119.816 120.500 -0.004 0.000 2.090 171 R HA -0.116 4.217 4.340 -0.012 0.000 0.228 171 R C 1.641 177.930 176.300 -0.019 0.000 1.110 171 R CA 1.670 57.769 56.100 -0.001 0.000 0.973 171 R CB -0.320 29.986 30.300 0.010 0.000 0.869 171 R HN 0.488 nan 8.270 nan 0.000 0.440 172 N N 0.819 119.497 118.700 -0.038 0.000 2.216 172 N HA -0.053 4.680 4.740 -0.012 0.000 0.183 172 N C 1.558 177.003 175.510 -0.108 0.000 1.017 172 N CA 1.488 54.497 53.050 -0.067 0.000 0.861 172 N CB -0.298 38.142 38.487 -0.078 0.000 0.986 172 N HN 0.334 nan 8.380 nan 0.000 0.428 173 A N 0.439 123.193 122.820 -0.108 0.000 1.940 173 A HA -0.100 4.213 4.320 -0.012 0.000 0.219 173 A C 2.119 179.670 177.584 -0.055 0.000 1.176 173 A CA 1.043 53.017 52.037 -0.105 0.000 0.631 173 A CB -0.694 18.270 19.000 -0.060 0.000 0.814 173 A HN 0.248 nan 8.150 nan 0.000 0.446 174 L N -0.391 120.814 121.223 -0.030 0.000 2.217 174 L HA -0.076 4.257 4.340 -0.012 0.000 0.211 174 L C 2.236 179.098 176.870 -0.014 0.000 1.107 174 L CA 1.763 56.596 54.840 -0.011 0.000 0.783 174 L CB -0.268 41.792 42.059 0.001 0.000 0.919 174 L HN 0.315 nan 8.230 nan 0.000 0.442 175 K N -1.372 119.013 120.400 -0.025 0.000 2.062 175 K HA -0.148 4.165 4.320 -0.012 0.000 0.205 175 K C 2.016 178.600 176.600 -0.026 0.000 1.051 175 K CA 0.679 56.953 56.287 -0.021 0.000 0.941 175 K CB -0.210 32.276 32.500 -0.024 0.000 0.719 175 K HN 0.275 nan 8.250 nan 0.000 0.440 176 Q N 1.474 121.241 119.800 -0.055 0.000 1.927 176 Q HA -0.217 4.116 4.340 -0.012 0.000 0.210 176 Q C 2.080 178.075 176.000 -0.009 0.000 1.001 176 Q CA 1.640 57.410 55.803 -0.056 0.000 0.862 176 Q CB -0.327 28.338 28.738 -0.122 0.000 0.934 176 Q HN 0.229 nan 8.270 nan 0.000 0.420 177 E N -0.438 119.759 120.200 -0.005 0.000 2.160 177 E HA -0.126 4.217 4.350 -0.012 0.000 0.195 177 E C 1.779 178.388 176.600 0.015 0.000 0.991 177 E CA 1.377 57.786 56.400 0.015 0.000 0.810 177 E CB 0.036 29.746 29.700 0.017 0.000 0.742 177 E HN 0.394 nan 8.360 nan 0.000 0.466 178 T N 1.036 115.595 114.554 0.008 0.000 2.962 178 T HA -0.088 4.255 4.350 -0.012 0.000 0.270 178 T C 1.485 176.192 174.700 0.012 0.000 1.088 178 T CA 0.628 62.733 62.100 0.009 0.000 1.127 178 T CB 0.023 68.894 68.868 0.006 0.000 0.883 178 T HN 0.080 nan 8.240 nan 0.000 0.493 179 E N 0.892 121.099 120.200 0.012 0.000 2.153 179 E HA -0.033 4.310 4.350 -0.012 0.000 0.194 179 E C 1.071 177.684 176.600 0.022 0.000 0.988 179 E CA 0.524 56.935 56.400 0.018 0.000 0.811 179 E CB -0.131 29.581 29.700 0.021 0.000 0.746 179 E HN 0.394 nan 8.360 nan 0.000 0.466 180 V N 0.000 119.929 119.914 0.025 0.000 2.409 180 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 180 V CA 0.000 62.315 62.300 0.024 0.000 1.235 180 V CB 0.000 31.841 31.823 0.030 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556