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 2sba_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETVSFSWNK FVPKQPNMIL QGDAIVTSSG KLQLNKVDEN GTPKPSSLGR DATA SEQUENCE ALYSTPIHIW DKETGSVASF AASFNFTFYA PDTKRLADGL AFFLAPIDTK DATA SEQUENCE PQTHAGYLGL FNENXXXDQV VAVEFDTFRN SWDPPNPHIG INVNSIRSIK DATA SEQUENCE TTSWDLANNK VAKVLITYDA STSLLVASLV YPSQRTSNIL SDVVDLKTSL DATA SEQUENCE PEWVRIGFSA ATGLDIPGES HDVLSWSFAS NLPHA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 E N 0.187 120.374 120.200 -0.023 0.000 2.158 2 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 2 E C -1.242 175.364 176.600 0.011 0.000 0.911 2 E CA -0.345 56.054 56.400 -0.002 0.000 0.767 2 E CB 2.037 31.722 29.700 -0.025 0.000 1.120 2 E HN 0.487 nan 8.360 nan 0.000 0.405 3 T N 1.794 116.372 114.554 0.040 0.000 2.876 3 T HA 0.550 4.900 4.350 -0.000 0.000 0.289 3 T C -1.374 173.373 174.700 0.079 0.000 1.014 3 T CA -0.603 61.522 62.100 0.042 0.000 0.986 3 T CB 1.721 70.605 68.868 0.026 0.000 1.021 3 T HN 0.228 nan 8.240 nan 0.000 0.458 4 V N 2.202 122.167 119.914 0.085 0.000 3.120 4 V HA 0.941 5.061 4.120 -0.000 0.000 0.303 4 V C -1.504 174.648 176.094 0.096 0.000 1.238 4 V CA -0.256 62.126 62.300 0.137 0.000 1.008 4 V CB 2.323 34.281 31.823 0.225 0.000 1.064 4 V HN 1.099 nan 8.190 nan 0.000 0.434 5 S N 4.925 120.700 115.700 0.124 0.000 2.552 5 S HA 0.898 5.368 4.470 -0.000 0.000 0.272 5 S C -1.403 173.288 174.600 0.153 0.000 1.150 5 S CA -0.242 57.978 58.200 0.033 0.000 0.849 5 S CB 1.743 64.917 63.200 -0.044 0.000 1.113 5 S HN 2.117 nan 8.310 nan 0.000 0.458 6 F N -0.719 119.137 119.950 -0.157 0.000 2.668 6 F HA 0.948 5.475 4.527 -0.000 0.000 0.309 6 F C -0.727 174.856 175.800 -0.362 0.000 1.117 6 F CA -0.176 57.688 58.000 -0.227 0.000 0.951 6 F CB 1.134 39.938 39.000 -0.326 0.000 1.323 6 F HN 1.097 nan 8.300 nan 0.000 0.451 7 S N 1.464 117.115 115.700 -0.081 0.000 2.562 7 S HA 0.678 5.147 4.470 -0.000 0.000 0.274 7 S C -2.311 172.343 174.600 0.089 0.000 1.160 7 S CA -0.597 57.498 58.200 -0.175 0.000 0.933 7 S CB 0.931 64.098 63.200 -0.054 0.000 1.100 7 S HN 0.717 nan 8.310 nan 0.000 0.468 8 W N 1.167 122.514 121.300 0.079 0.000 2.839 8 W HA 0.578 5.238 4.660 -0.000 0.000 0.334 8 W C 0.587 177.099 176.519 -0.012 0.000 1.064 8 W CA -0.936 56.408 57.345 -0.001 0.000 1.236 8 W CB 0.704 30.075 29.460 -0.149 0.000 1.405 8 W HN 0.950 nan 8.180 nan 0.000 0.478 9 N N 0.671 119.506 118.700 0.224 0.000 2.424 9 N HA 0.341 5.081 4.740 -0.000 0.000 0.178 9 N C 0.520 176.112 175.510 0.137 0.000 1.060 9 N CA 1.531 54.669 53.050 0.147 0.000 0.901 9 N CB 0.370 38.923 38.487 0.110 0.000 0.979 9 N HN 0.519 nan 8.380 nan 0.000 0.451 10 K N -0.547 119.924 120.400 0.118 0.000 2.556 10 K HA 0.736 5.056 4.320 -0.000 0.000 0.274 10 K C -1.906 174.691 176.600 -0.006 0.000 0.966 10 K CA -0.774 55.576 56.287 0.105 0.000 0.865 10 K CB 0.726 33.286 32.500 0.100 0.000 1.444 10 K HN 0.189 nan 8.250 nan 0.000 0.433 11 F N 0.389 120.412 119.950 0.122 0.000 2.420 11 F HA 0.604 5.131 4.527 -0.000 0.000 0.342 11 F C 1.005 176.779 175.800 -0.043 0.000 1.113 11 F CA -0.644 57.376 58.000 0.032 0.000 1.059 11 F CB 1.906 40.964 39.000 0.096 0.000 1.128 11 F HN 0.550 nan 8.300 nan 0.000 0.475 12 V N 4.987 124.925 119.914 0.040 0.000 2.370 12 V HA 0.544 4.664 4.120 -0.000 0.000 0.279 12 V C -2.469 173.633 176.094 0.012 0.000 1.029 12 V CA -2.599 59.696 62.300 -0.007 0.000 0.870 12 V CB 0.652 32.423 31.823 -0.087 0.000 0.984 12 V HN 0.362 nan 8.190 nan 0.000 0.451 13 P HA 0.359 nan 4.420 nan 0.000 0.265 13 P C 0.352 177.649 177.300 -0.004 0.000 1.193 13 P CA 1.228 64.338 63.100 0.016 0.000 0.765 13 P CB 0.490 32.198 31.700 0.014 0.000 0.823 14 K N 0.828 121.225 120.400 -0.005 0.000 3.117 14 K HA -0.226 4.094 4.320 -0.000 0.000 0.269 14 K C 0.378 176.960 176.600 -0.031 0.000 1.098 14 K CA 1.850 58.128 56.287 -0.015 0.000 0.785 14 K CB -2.951 29.540 32.500 -0.015 0.000 1.242 14 K HN 0.837 nan 8.250 nan 0.000 0.491 15 Q N -0.596 119.180 119.800 -0.041 0.000 2.304 15 Q HA 0.496 4.836 4.340 -0.000 0.000 0.260 15 Q C -1.476 174.484 176.000 -0.067 0.000 0.965 15 Q CA -1.261 54.494 55.803 -0.081 0.000 0.898 15 Q CB 1.363 30.003 28.738 -0.162 0.000 1.196 15 Q HN 0.250 nan 8.270 nan 0.000 0.402 16 P HA -0.051 nan 4.420 nan 0.000 0.252 16 P C -0.451 176.790 177.300 -0.099 0.000 1.265 16 P CA 0.528 63.585 63.100 -0.072 0.000 0.775 16 P CB 0.049 31.709 31.700 -0.067 0.000 1.128 17 N N -1.401 117.234 118.700 -0.108 0.000 2.397 17 N HA 0.109 4.849 4.740 -0.000 0.000 0.190 17 N C 0.924 176.362 175.510 -0.119 0.000 1.099 17 N CA 0.212 53.162 53.050 -0.167 0.000 0.876 17 N CB -1.031 37.384 38.487 -0.120 0.000 1.143 17 N HN 0.047 nan 8.380 nan 0.000 0.468 18 M N 0.679 120.312 119.600 0.054 0.000 2.314 18 M HA 0.649 5.129 4.480 -0.000 0.000 0.342 18 M C -0.487 175.863 176.300 0.083 0.000 1.171 18 M CA -0.480 54.943 55.300 0.205 0.000 1.098 18 M CB -0.041 32.828 32.600 0.449 0.000 1.559 18 M HN 0.156 nan 8.290 nan 0.000 0.459 19 I N 3.917 124.543 120.570 0.092 0.000 2.362 19 I HA 0.485 4.655 4.170 -0.000 0.000 0.289 19 I C -0.648 175.506 176.117 0.062 0.000 0.994 19 I CA -0.607 60.719 61.300 0.044 0.000 1.158 19 I CB 1.292 39.304 38.000 0.019 0.000 1.315 19 I HN 0.691 nan 8.210 nan 0.000 0.451 20 L N 6.889 128.134 121.223 0.037 0.000 2.312 20 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 20 L C -0.338 176.543 176.870 0.018 0.000 1.070 20 L CA -0.524 54.334 54.840 0.029 0.000 0.805 20 L CB 1.196 43.261 42.059 0.011 0.000 1.174 20 L HN 0.579 nan 8.230 nan 0.000 0.434 21 Q N 1.176 120.988 119.800 0.021 0.000 2.413 21 Q HA 0.596 4.936 4.340 -0.000 0.000 0.276 21 Q C 0.360 176.361 176.000 0.003 0.000 1.099 21 Q CA -0.371 55.439 55.803 0.012 0.000 0.814 21 Q CB 2.479 31.229 28.738 0.020 0.000 1.379 21 Q HN 0.813 nan 8.270 nan 0.000 0.436 22 G N 1.877 110.673 108.800 -0.006 0.000 2.582 22 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.288 22 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.288 22 G C 0.049 174.941 174.900 -0.013 0.000 1.247 22 G CA 0.527 45.619 45.100 -0.013 0.000 0.972 22 G HN 0.770 nan 8.290 nan 0.000 0.557 23 D N 1.650 122.042 120.400 -0.013 0.000 2.378 23 D HA 0.338 4.978 4.640 -0.000 0.000 0.222 23 D C 1.646 177.940 176.300 -0.009 0.000 0.980 23 D CA 1.202 55.197 54.000 -0.009 0.000 0.907 23 D CB -0.561 40.236 40.800 -0.005 0.000 0.899 23 D HN 0.940 nan 8.370 nan 0.000 0.527 24 A N 1.314 124.126 122.820 -0.012 0.000 2.546 24 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 24 A C 0.421 177.988 177.584 -0.029 0.000 1.063 24 A CA 0.098 52.121 52.037 -0.024 0.000 0.757 24 A CB -0.064 18.925 19.000 -0.017 0.000 0.991 24 A HN 0.312 nan 8.150 nan 0.000 0.503 25 I N 1.786 122.328 120.570 -0.047 0.000 2.984 25 I HA 0.604 4.774 4.170 -0.000 0.000 0.303 25 I C -1.575 174.501 176.117 -0.069 0.000 1.381 25 I CA -0.772 60.502 61.300 -0.043 0.000 0.988 25 I CB 1.761 39.749 38.000 -0.021 0.000 1.307 25 I HN 0.606 nan 8.210 nan 0.000 0.460 26 V N 4.949 124.833 119.914 -0.051 0.000 2.394 26 V HA 0.566 4.686 4.120 -0.000 0.000 0.282 26 V C 0.365 176.457 176.094 -0.003 0.000 1.031 26 V CA 0.550 62.822 62.300 -0.046 0.000 0.881 26 V CB 1.437 33.247 31.823 -0.022 0.000 0.982 26 V HN 1.022 nan 8.190 nan 0.000 0.451 27 T N 3.418 117.977 114.554 0.008 0.000 2.788 27 T HA 0.248 4.598 4.350 -0.000 0.000 0.287 27 T C 1.428 176.150 174.700 0.036 0.000 1.007 27 T CA 0.277 62.390 62.100 0.022 0.000 1.005 27 T CB 1.114 69.998 68.868 0.026 0.000 1.012 27 T HN 1.160 nan 8.240 nan 0.000 0.530 28 S N 1.414 117.132 115.700 0.030 0.000 2.348 28 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 28 S C 2.335 176.960 174.600 0.042 0.000 1.033 28 S CA 1.261 59.480 58.200 0.031 0.000 1.010 28 S CB -1.481 61.732 63.200 0.022 0.000 0.891 28 S HN 1.016 nan 8.310 nan 0.000 0.442 29 S N 1.681 117.407 115.700 0.042 0.000 2.413 29 S HA 0.062 4.532 4.470 -0.000 0.000 0.237 29 S C 1.813 176.459 174.600 0.076 0.000 1.044 29 S CA 1.257 59.487 58.200 0.051 0.000 1.024 29 S CB -1.310 61.917 63.200 0.044 0.000 0.829 29 S HN 1.643 nan 8.310 nan 0.000 0.475 30 G N 0.281 109.139 108.800 0.097 0.000 2.175 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.182 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.182 30 G C -0.204 174.838 174.900 0.237 0.000 1.003 30 G CA -0.208 44.987 45.100 0.157 0.000 0.666 30 G HN 0.578 nan 8.290 nan 0.000 0.506 31 K N 0.071 120.560 120.400 0.149 0.000 2.174 31 K HA 0.602 4.922 4.320 -0.000 0.000 0.275 31 K C -0.096 176.469 176.600 -0.059 0.000 1.015 31 K CA -0.862 55.495 56.287 0.117 0.000 0.933 31 K CB 1.856 34.398 32.500 0.069 0.000 1.025 31 K HN 0.151 nan 8.250 nan 0.000 0.463 32 L N 3.175 124.215 121.223 -0.306 0.000 2.295 32 L HA 0.093 4.433 4.340 -0.000 0.000 0.288 32 L C -0.448 176.260 176.870 -0.270 0.000 1.079 32 L CA 0.398 54.896 54.840 -0.570 0.000 0.830 32 L CB 0.518 41.909 42.059 -1.115 0.000 1.200 32 L HN 0.551 nan 8.230 nan 0.000 0.438 33 Q N 4.519 124.226 119.800 -0.157 0.000 2.368 33 Q HA 0.267 4.607 4.340 -0.000 0.000 0.256 33 Q C -0.019 175.952 176.000 -0.047 0.000 0.980 33 Q CA -0.372 55.397 55.803 -0.057 0.000 0.887 33 Q CB 1.115 29.848 28.738 -0.007 0.000 1.221 33 Q HN 0.937 nan 8.270 nan 0.000 0.458 34 L N 2.933 124.145 121.223 -0.018 0.000 2.162 34 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 34 L C 0.310 177.191 176.870 0.018 0.000 1.086 34 L CA 0.777 55.608 54.840 -0.014 0.000 0.778 34 L CB 0.058 42.105 42.059 -0.020 0.000 0.928 34 L HN 0.596 nan 8.230 nan 0.000 0.446 35 N N -0.808 117.931 118.700 0.065 0.000 2.362 35 N HA 0.423 5.163 4.740 -0.000 0.000 0.299 35 N C -0.341 175.208 175.510 0.064 0.000 1.170 35 N CA -0.477 52.616 53.050 0.071 0.000 0.825 35 N CB 0.954 39.521 38.487 0.134 0.000 1.299 35 N HN -0.097 nan 8.380 nan 0.000 0.502 36 K N 0.410 120.840 120.400 0.049 0.000 2.298 36 K HA 0.481 4.801 4.320 -0.000 0.000 0.280 36 K C -0.666 175.968 176.600 0.057 0.000 1.032 36 K CA -0.314 55.998 56.287 0.041 0.000 0.958 36 K CB 0.621 33.134 32.500 0.023 0.000 0.978 36 K HN 0.318 nan 8.250 nan 0.000 0.472 37 V N 1.403 121.352 119.914 0.058 0.000 2.876 37 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 37 V C 0.216 176.345 176.094 0.058 0.000 1.085 37 V CA -0.420 61.924 62.300 0.072 0.000 0.945 37 V CB 1.902 33.785 31.823 0.101 0.000 1.017 37 V HN 1.121 nan 8.190 nan 0.000 0.428 38 D N 1.803 122.240 120.400 0.062 0.000 2.382 38 D HA 0.435 5.075 4.640 -0.000 0.000 0.240 38 D C 1.211 177.540 176.300 0.048 0.000 1.146 38 D CA 0.435 54.465 54.000 0.050 0.000 0.897 38 D CB 0.648 41.478 40.800 0.050 0.000 1.197 38 D HN 1.025 nan 8.370 nan 0.000 0.432 39 E N -0.807 119.414 120.200 0.035 0.000 2.219 39 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 39 E C 2.156 178.775 176.600 0.033 0.000 0.998 39 E CA 2.001 58.419 56.400 0.029 0.000 0.818 39 E CB -1.646 28.066 29.700 0.021 0.000 0.741 39 E HN 0.961 nan 8.360 nan 0.000 0.477 40 N N -0.430 118.295 118.700 0.041 0.000 2.550 40 N HA 0.272 5.012 4.740 -0.000 0.000 0.186 40 N C 2.089 177.639 175.510 0.067 0.000 1.110 40 N CA 1.337 54.416 53.050 0.048 0.000 0.912 40 N CB -0.357 38.161 38.487 0.051 0.000 0.968 40 N HN 1.408 nan 8.380 nan 0.000 0.448 41 G N -2.039 106.807 108.800 0.077 0.000 2.175 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 41 G C 0.484 175.507 174.900 0.205 0.000 0.982 41 G CA 0.490 45.653 45.100 0.104 0.000 0.641 41 G HN 0.723 nan 8.290 nan 0.000 0.527 42 T N 3.790 118.447 114.554 0.172 0.000 2.930 42 T HA 0.480 4.830 4.350 -0.000 0.000 0.306 42 T C -1.971 172.794 174.700 0.109 0.000 1.045 42 T CA -0.108 62.084 62.100 0.153 0.000 1.134 42 T CB 1.537 70.461 68.868 0.093 0.000 0.961 42 T HN 0.169 nan 8.240 nan 0.000 0.545 43 P HA 0.415 nan 4.420 nan 0.000 0.277 43 P C -0.955 176.371 177.300 0.044 0.000 1.240 43 P CA -0.486 62.653 63.100 0.067 0.000 0.798 43 P CB 0.368 32.100 31.700 0.054 0.000 0.979 44 K N 2.921 123.348 120.400 0.045 0.000 2.307 44 K HA 0.543 4.863 4.320 -0.000 0.000 0.263 44 K C -2.634 173.981 176.600 0.025 0.000 0.973 44 K CA -2.237 54.068 56.287 0.029 0.000 0.846 44 K CB -0.311 32.203 32.500 0.024 0.000 1.100 44 K HN 0.383 nan 8.250 nan 0.000 0.438 45 P HA 0.019 nan 4.420 nan 0.000 0.270 45 P C 0.717 178.026 177.300 0.015 0.000 1.216 45 P CA 1.516 64.625 63.100 0.016 0.000 0.788 45 P CB 0.281 31.985 31.700 0.007 0.000 0.883 46 S N -1.461 114.259 115.700 0.034 0.000 3.419 46 S HA -0.227 4.243 4.470 -0.000 0.000 0.350 46 S C 0.668 175.248 174.600 -0.033 0.000 1.128 46 S CA 1.188 59.405 58.200 0.029 0.000 0.999 46 S CB -2.197 61.009 63.200 0.010 0.000 0.923 46 S HN 0.692 nan 8.310 nan 0.000 0.522 47 S N -0.489 115.217 115.700 0.009 0.000 2.601 47 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 47 S C -0.342 174.267 174.600 0.015 0.000 1.305 47 S CA 0.298 58.500 58.200 0.003 0.000 1.022 47 S CB 1.093 64.309 63.200 0.027 0.000 0.940 47 S HN 1.718 nan 8.310 nan 0.000 0.525 48 L N 3.233 124.455 121.223 -0.002 0.000 2.830 48 L HA 0.647 4.987 4.340 -0.000 0.000 0.259 48 L C -0.501 176.365 176.870 -0.007 0.000 0.943 48 L CA -0.105 54.738 54.840 0.004 0.000 0.997 48 L CB 0.721 42.804 42.059 0.040 0.000 1.427 48 L HN 0.778 nan 8.230 nan 0.000 0.456 49 G N 3.753 112.548 108.800 -0.009 0.000 2.420 49 G HA2 0.818 4.778 3.960 -0.000 0.000 0.331 49 G HA3 0.818 4.778 3.960 -0.000 0.000 0.331 49 G C -1.272 173.632 174.900 0.007 0.000 1.168 49 G CA -0.741 44.356 45.100 -0.005 0.000 0.936 49 G HN 0.627 nan 8.290 nan 0.000 0.479 50 R N -0.460 120.057 120.500 0.028 0.000 2.867 50 R HA 0.807 5.147 4.340 -0.000 0.000 0.268 50 R C -1.186 175.166 176.300 0.086 0.000 1.014 50 R CA -0.941 55.208 56.100 0.082 0.000 0.946 50 R CB 2.624 32.983 30.300 0.100 0.000 1.208 50 R HN 0.758 nan 8.270 nan 0.000 0.477 51 A N 2.108 125.007 122.820 0.132 0.000 2.480 51 A HA 0.487 4.807 4.320 -0.000 0.000 0.289 51 A C -1.310 176.366 177.584 0.153 0.000 1.044 51 A CA -0.647 51.472 52.037 0.137 0.000 0.761 51 A CB 1.103 20.183 19.000 0.132 0.000 1.289 51 A HN 0.451 nan 8.150 nan 0.000 0.401 52 L N 1.158 122.479 121.223 0.163 0.000 2.303 52 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 52 L C -0.842 176.210 176.870 0.305 0.000 1.011 52 L CA -0.934 53.996 54.840 0.150 0.000 0.818 52 L CB 1.945 44.028 42.059 0.039 0.000 1.326 52 L HN 0.825 nan 8.230 nan 0.000 0.435 53 Y N 0.045 120.411 120.300 0.110 0.000 2.342 53 Y HA 0.141 4.691 4.550 -0.000 0.000 0.338 53 Y C 1.235 177.094 175.900 -0.068 0.000 0.965 53 Y CA -0.500 57.605 58.100 0.008 0.000 1.159 53 Y CB 1.552 39.859 38.460 -0.255 0.000 1.157 53 Y HN 0.748 nan 8.280 nan 0.000 0.486 54 S N 2.494 117.879 115.700 -0.525 0.000 2.414 54 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 54 S C 1.245 175.624 174.600 -0.368 0.000 1.041 54 S CA 1.465 59.421 58.200 -0.407 0.000 1.114 54 S CB -1.756 61.226 63.200 -0.363 0.000 1.064 54 S HN 1.002 nan 8.310 nan 0.000 0.420 55 T N 5.062 119.304 114.554 -0.519 0.000 2.946 55 T HA 0.445 4.794 4.350 -0.000 0.000 0.312 55 T C -2.271 172.464 174.700 0.057 0.000 1.066 55 T CA -0.781 61.240 62.100 -0.131 0.000 1.138 55 T CB -0.622 68.251 68.868 0.009 0.000 1.014 55 T HN 0.245 nan 8.240 nan 0.000 0.544 56 P HA 0.528 nan 4.420 nan 0.000 0.282 56 P C -0.612 176.924 177.300 0.394 0.000 1.259 56 P CA -0.555 62.683 63.100 0.231 0.000 0.826 56 P CB 0.944 32.776 31.700 0.220 0.000 1.064 57 I N 0.510 121.260 120.570 0.299 0.000 2.389 57 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 57 I C 0.293 176.332 176.117 -0.130 0.000 0.999 57 I CA -0.467 60.911 61.300 0.130 0.000 1.129 57 I CB 0.895 38.924 38.000 0.048 0.000 1.288 57 I HN 0.464 nan 8.210 nan 0.000 0.444 58 H N 5.404 124.055 119.070 -0.698 0.000 3.067 58 H HA 0.184 4.739 4.556 -0.000 0.000 0.265 58 H C 0.490 175.493 175.328 -0.542 0.000 1.234 58 H CA -0.475 54.802 56.048 -1.285 0.000 1.452 58 H CB 1.089 29.876 29.762 -1.625 0.000 1.527 58 H HN 0.522 nan 8.280 nan 0.000 0.486 59 I N 6.261 126.732 120.570 -0.165 0.000 2.852 59 I HA -0.015 4.155 4.170 -0.000 0.000 0.264 59 I C 0.106 176.327 176.117 0.174 0.000 1.179 59 I CA 0.691 62.007 61.300 0.026 0.000 1.480 59 I CB -0.144 37.906 38.000 0.083 0.000 1.111 59 I HN 0.615 nan 8.210 nan 0.000 0.441 60 W N -0.331 120.943 121.300 -0.044 0.000 3.153 60 W HA 0.427 5.087 4.660 -0.000 0.000 0.316 60 W C -1.952 174.576 176.519 0.014 0.000 1.255 60 W CA -1.152 56.164 57.345 -0.048 0.000 1.192 60 W CB 0.758 30.226 29.460 0.013 0.000 1.400 60 W HN -0.041 nan 8.180 nan 0.000 0.568 61 D N 1.172 121.778 120.400 0.343 0.000 2.502 61 D HA 0.420 5.060 4.640 -0.000 0.000 0.249 61 D C 0.884 177.425 176.300 0.402 0.000 1.092 61 D CA 0.191 54.323 54.000 0.220 0.000 0.839 61 D CB 2.361 43.202 40.800 0.070 0.000 1.264 61 D HN 0.593 nan 8.370 nan 0.000 0.511 62 K N 2.306 122.859 120.400 0.256 0.000 2.025 62 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 62 K C 2.004 178.752 176.600 0.247 0.000 1.049 62 K CA 2.128 58.645 56.287 0.383 0.000 0.933 62 K CB -1.586 31.051 32.500 0.229 0.000 0.714 62 K HN 0.629 nan 8.250 nan 0.000 0.438 63 E N 0.042 120.342 120.200 0.166 0.000 2.058 63 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 63 E C 2.381 179.049 176.600 0.114 0.000 0.997 63 E CA 2.421 58.895 56.400 0.123 0.000 0.801 63 E CB -1.603 28.155 29.700 0.097 0.000 0.746 63 E HN 0.800 nan 8.360 nan 0.000 0.450 64 T N -2.097 112.528 114.554 0.118 0.000 3.107 64 T HA 0.447 4.797 4.350 -0.000 0.000 0.249 64 T C 2.138 176.896 174.700 0.097 0.000 1.096 64 T CA 1.235 63.389 62.100 0.091 0.000 1.012 64 T CB -0.178 68.729 68.868 0.065 0.000 0.977 64 T HN 1.424 nan 8.240 nan 0.000 0.527 65 G N 0.240 109.127 108.800 0.146 0.000 2.302 65 G HA2 0.034 3.994 3.960 -0.000 0.000 0.263 65 G HA3 0.034 3.994 3.960 -0.000 0.000 0.263 65 G C 0.819 175.783 174.900 0.106 0.000 0.995 65 G CA 0.830 45.998 45.100 0.113 0.000 0.622 65 G HN 1.607 nan 8.290 nan 0.000 0.538 66 S N -0.390 115.374 115.700 0.107 0.000 2.561 66 S HA 0.490 4.959 4.470 -0.000 0.000 0.294 66 S C 0.238 174.916 174.600 0.131 0.000 1.294 66 S CA 1.070 59.317 58.200 0.078 0.000 1.055 66 S CB 0.634 63.855 63.200 0.033 0.000 0.819 66 S HN 1.368 nan 8.310 nan 0.000 0.503 67 V N 2.469 122.445 119.914 0.104 0.000 2.588 67 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 67 V C 0.635 176.828 176.094 0.166 0.000 1.042 67 V CA -0.673 61.726 62.300 0.164 0.000 0.877 67 V CB 1.081 32.988 31.823 0.141 0.000 0.996 67 V HN 1.209 nan 8.190 nan 0.000 0.425 68 A N 3.696 126.641 122.820 0.208 0.000 2.296 68 A HA 0.763 5.083 4.320 -0.000 0.000 0.264 68 A C 0.337 178.115 177.584 0.322 0.000 1.097 68 A CA -0.125 52.035 52.037 0.205 0.000 0.811 68 A CB 0.549 19.657 19.000 0.180 0.000 1.072 68 A HN 0.748 nan 8.150 nan 0.000 0.495 69 S N -0.838 115.006 115.700 0.240 0.000 2.566 69 S HA 0.844 5.314 4.470 -0.000 0.000 0.298 69 S C -0.988 173.749 174.600 0.228 0.000 1.083 69 S CA -0.260 58.047 58.200 0.178 0.000 0.978 69 S CB 1.123 64.326 63.200 0.004 0.000 1.073 69 S HN 1.084 nan 8.310 nan 0.000 0.491 70 F N -0.714 119.266 119.950 0.050 0.000 2.773 70 F HA 0.905 5.432 4.527 -0.000 0.000 0.314 70 F C -1.263 174.446 175.800 -0.151 0.000 1.160 70 F CA -1.307 56.612 58.000 -0.136 0.000 0.920 70 F CB 0.667 39.638 39.000 -0.049 0.000 1.323 70 F HN 0.727 nan 8.300 nan 0.000 0.457 71 A N 1.085 123.886 122.820 -0.032 0.000 2.574 71 A HA 0.989 5.309 4.320 -0.000 0.000 0.297 71 A C -1.790 175.730 177.584 -0.106 0.000 1.062 71 A CA -0.298 51.716 52.037 -0.038 0.000 0.686 71 A CB 1.281 20.202 19.000 -0.133 0.000 1.285 71 A HN 2.284 nan 8.150 nan 0.000 0.403 72 A N 0.672 123.536 122.820 0.074 0.000 2.486 72 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 72 A C -0.314 177.346 177.584 0.126 0.000 1.048 72 A CA 0.155 52.288 52.037 0.160 0.000 0.696 72 A CB 1.426 20.595 19.000 0.282 0.000 1.278 72 A HN 2.393 nan 8.150 nan 0.000 0.405 73 S N 0.787 116.623 115.700 0.226 0.000 2.569 73 S HA 0.961 5.431 4.470 -0.000 0.000 0.280 73 S C -0.839 174.049 174.600 0.480 0.000 1.111 73 S CA -0.589 57.716 58.200 0.176 0.000 0.887 73 S CB 1.320 64.539 63.200 0.032 0.000 1.095 73 S HN 1.780 nan 8.310 nan 0.000 0.476 74 F N -0.557 119.504 119.950 0.185 0.000 2.665 74 F HA 0.651 5.178 4.527 -0.000 0.000 0.308 74 F C -1.302 174.597 175.800 0.165 0.000 1.112 74 F CA -1.171 56.967 58.000 0.229 0.000 0.972 74 F CB 0.614 39.787 39.000 0.289 0.000 1.295 74 F HN 0.439 nan 8.300 nan 0.000 0.440 75 N N 2.648 121.536 118.700 0.313 0.000 2.419 75 N HA 0.571 5.311 4.740 -0.000 0.000 0.264 75 N C -1.318 174.378 175.510 0.311 0.000 1.031 75 N CA -0.306 52.849 53.050 0.174 0.000 0.951 75 N CB 1.048 39.620 38.487 0.142 0.000 1.101 75 N HN 0.721 nan 8.380 nan 0.000 0.488 76 F N -0.770 119.241 119.950 0.101 0.000 2.631 76 F HA 0.763 5.290 4.527 -0.000 0.000 0.308 76 F C -0.494 175.381 175.800 0.126 0.000 1.097 76 F CA -0.895 57.180 58.000 0.125 0.000 0.952 76 F CB 1.008 40.108 39.000 0.167 0.000 1.307 76 F HN 0.270 nan 8.300 nan 0.000 0.450 77 T N 0.426 115.146 114.554 0.276 0.000 2.858 77 T HA 0.860 5.210 4.350 -0.000 0.000 0.285 77 T C -1.176 173.790 174.700 0.443 0.000 1.052 77 T CA -0.740 61.466 62.100 0.177 0.000 1.009 77 T CB 2.208 71.100 68.868 0.040 0.000 1.241 77 T HN 1.161 nan 8.240 nan 0.000 0.542 78 F N -0.992 119.100 119.950 0.236 0.000 2.619 78 F HA 0.760 5.287 4.527 -0.000 0.000 0.308 78 F C -2.092 173.805 175.800 0.163 0.000 1.097 78 F CA -1.821 56.252 58.000 0.122 0.000 0.953 78 F CB 1.360 40.364 39.000 0.005 0.000 1.287 78 F HN 0.711 nan 8.300 nan 0.000 0.446 79 Y N 3.013 123.424 120.300 0.185 0.000 2.328 79 Y HA 0.811 5.361 4.550 -0.000 0.000 0.336 79 Y C -1.312 174.718 175.900 0.218 0.000 0.960 79 Y CA -2.046 56.115 58.100 0.101 0.000 1.134 79 Y CB 1.399 39.888 38.460 0.048 0.000 1.166 79 Y HN 1.062 nan 8.280 nan 0.000 0.464 80 A N 8.856 131.451 122.820 -0.374 0.000 2.311 80 A HA 0.572 4.892 4.320 -0.000 0.000 0.306 80 A C -2.293 174.936 177.584 -0.592 0.000 1.189 80 A CA -1.693 50.111 52.037 -0.388 0.000 0.791 80 A CB 1.002 20.024 19.000 0.038 0.000 1.172 80 A HN 0.598 nan 8.150 nan 0.000 0.481 81 P HA -0.033 nan 4.420 nan 0.000 0.219 81 P C -0.084 177.157 177.300 -0.097 0.000 1.150 81 P CA 1.374 64.287 63.100 -0.311 0.000 0.814 81 P CB 0.261 31.847 31.700 -0.191 0.000 0.787 82 D N -1.005 119.343 120.400 -0.087 0.000 2.402 82 D HA 0.094 4.734 4.640 -0.000 0.000 0.252 82 D C 0.852 177.141 176.300 -0.019 0.000 1.294 82 D CA -0.314 53.668 54.000 -0.029 0.000 0.948 82 D CB 0.557 41.348 40.800 -0.015 0.000 1.202 82 D HN -0.171 nan 8.370 nan 0.000 0.561 83 T N 0.274 114.827 114.554 -0.002 0.000 3.113 83 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 83 T C 1.661 176.360 174.700 -0.003 0.000 1.143 83 T CA 1.467 63.573 62.100 0.009 0.000 1.090 83 T CB -0.098 68.785 68.868 0.024 0.000 0.922 83 T HN 0.296 nan 8.240 nan 0.000 0.521 84 K N 0.725 121.124 120.400 -0.001 0.000 2.243 84 K HA 0.450 4.770 4.320 -0.000 0.000 0.201 84 K C 1.818 178.424 176.600 0.009 0.000 1.051 84 K CA 0.864 57.150 56.287 -0.002 0.000 0.970 84 K CB -0.735 31.765 32.500 -0.000 0.000 0.755 84 K HN 0.740 nan 8.250 nan 0.000 0.465 85 R N 1.131 121.640 120.500 0.014 0.000 2.575 85 R HA 0.620 4.960 4.340 -0.000 0.000 0.281 85 R C -0.229 176.092 176.300 0.034 0.000 1.272 85 R CA -0.536 55.586 56.100 0.037 0.000 1.417 85 R CB -0.965 29.351 30.300 0.028 0.000 1.121 85 R HN 0.410 nan 8.270 nan 0.000 0.583 86 L N -0.257 121.002 121.223 0.061 0.000 2.332 86 L HA 1.038 5.378 4.340 -0.000 0.000 0.269 86 L C 0.531 177.485 176.870 0.141 0.000 1.016 86 L CA -1.036 53.827 54.840 0.039 0.000 0.809 86 L CB 2.076 44.094 42.059 -0.069 0.000 1.280 86 L HN 0.746 nan 8.230 nan 0.000 0.447 87 A N 0.301 123.165 122.820 0.073 0.000 2.597 87 A HA 0.384 4.704 4.320 -0.000 0.000 0.302 87 A C -0.864 176.773 177.584 0.087 0.000 0.942 87 A CA -0.452 51.632 52.037 0.079 0.000 0.665 87 A CB 0.087 19.000 19.000 -0.145 0.000 1.293 87 A HN 0.758 nan 8.150 nan 0.000 0.415 88 D N -0.529 119.935 120.400 0.108 0.000 2.479 88 D HA 0.463 5.103 4.640 -0.000 0.000 0.221 88 D C 0.764 177.156 176.300 0.153 0.000 1.104 88 D CA 1.549 55.607 54.000 0.097 0.000 0.849 88 D CB 1.070 41.887 40.800 0.027 0.000 1.072 88 D HN 1.658 nan 8.370 nan 0.000 0.502 89 G N 0.229 109.124 108.800 0.158 0.000 2.334 89 G HA2 0.136 4.096 3.960 -0.000 0.000 0.315 89 G HA3 0.136 4.096 3.960 -0.000 0.000 0.315 89 G C -2.094 172.728 174.900 -0.130 0.000 1.284 89 G CA -0.821 44.410 45.100 0.219 0.000 0.985 89 G HN 0.142 nan 8.290 nan 0.000 0.504 90 L N -0.376 120.928 121.223 0.134 0.000 2.513 90 L HA 0.807 5.147 4.340 -0.000 0.000 0.261 90 L C -0.331 176.709 176.870 0.283 0.000 0.945 90 L CA -0.411 54.485 54.840 0.093 0.000 0.848 90 L CB 1.752 43.845 42.059 0.058 0.000 1.334 90 L HN 1.949 nan 8.230 nan 0.000 0.407 91 A N 3.083 126.053 122.820 0.249 0.000 2.469 91 A HA 0.788 5.108 4.320 -0.000 0.000 0.299 91 A C -1.936 175.899 177.584 0.419 0.000 1.098 91 A CA -0.461 51.786 52.037 0.350 0.000 0.737 91 A CB 1.771 20.889 19.000 0.196 0.000 1.312 91 A HN 0.609 nan 8.150 nan 0.000 0.414 92 F N 1.540 121.681 119.950 0.318 0.000 2.522 92 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 92 F C -0.918 175.037 175.800 0.258 0.000 1.077 92 F CA -1.091 56.968 58.000 0.098 0.000 0.944 92 F CB 1.492 40.562 39.000 0.117 0.000 1.175 92 F HN 0.802 nan 8.300 nan 0.000 0.468 93 F N 2.965 122.182 119.950 -1.222 0.000 2.926 93 F HA 0.757 5.284 4.527 -0.000 0.000 0.321 93 F C -2.710 172.667 175.800 -0.705 0.000 1.168 93 F CA -1.849 55.752 58.000 -0.664 0.000 0.890 93 F CB 0.722 39.559 39.000 -0.272 0.000 1.357 93 F HN 0.324 nan 8.300 nan 0.000 0.468 94 L N 1.652 122.719 121.223 -0.261 0.000 2.436 94 L HA 0.985 5.325 4.340 -0.000 0.000 0.268 94 L C -0.235 176.677 176.870 0.071 0.000 0.974 94 L CA -0.596 54.089 54.840 -0.259 0.000 0.826 94 L CB 1.266 43.216 42.059 -0.182 0.000 1.291 94 L HN 1.206 nan 8.230 nan 0.000 0.406 95 A N 2.641 125.473 122.820 0.020 0.000 2.524 95 A HA 1.071 5.391 4.320 -0.000 0.000 0.289 95 A C -2.949 174.656 177.584 0.035 0.000 1.248 95 A CA -1.571 50.526 52.037 0.101 0.000 0.712 95 A CB 1.614 20.752 19.000 0.229 0.000 1.312 95 A HN 0.434 nan 8.150 nan 0.000 0.441 96 P HA 0.432 nan 4.420 nan 0.000 0.281 96 P C 0.769 178.079 177.300 0.016 0.000 1.249 96 P CA -0.397 62.722 63.100 0.032 0.000 0.810 96 P CB 0.463 32.183 31.700 0.032 0.000 1.008 97 I N 0.969 121.546 120.570 0.011 0.000 2.147 97 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 97 I C 1.242 177.348 176.117 -0.018 0.000 1.059 97 I CA 1.927 63.221 61.300 -0.010 0.000 1.320 97 I CB -0.554 37.427 38.000 -0.031 0.000 1.021 97 I HN 0.464 nan 8.210 nan 0.000 0.415 98 D N -0.154 120.236 120.400 -0.017 0.000 2.706 98 D HA 0.005 4.645 4.640 -0.000 0.000 0.236 98 D C 0.579 176.873 176.300 -0.011 0.000 1.231 98 D CA -0.002 53.985 54.000 -0.020 0.000 0.828 98 D CB -0.345 40.439 40.800 -0.027 0.000 1.015 98 D HN 0.093 nan 8.370 nan 0.000 0.484 99 T N -0.000 114.556 114.554 0.003 0.000 2.814 99 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 99 T C 0.084 174.788 174.700 0.008 0.000 0.956 99 T CA -0.086 62.020 62.100 0.011 0.000 1.123 99 T CB 0.613 69.513 68.868 0.053 0.000 0.902 99 T HN 0.453 nan 8.240 nan 0.000 0.528 100 K N 5.052 125.443 120.400 -0.015 0.000 2.313 100 K HA 0.816 5.136 4.320 -0.000 0.000 0.235 100 K C -3.013 173.561 176.600 -0.043 0.000 1.035 100 K CA -1.980 54.295 56.287 -0.020 0.000 0.868 100 K CB -0.107 32.378 32.500 -0.024 0.000 1.232 100 K HN 0.553 nan 8.250 nan 0.000 0.459 101 P HA 0.254 nan 4.420 nan 0.000 0.275 101 P C -0.561 176.690 177.300 -0.081 0.000 1.227 101 P CA -0.284 62.773 63.100 -0.070 0.000 0.781 101 P CB 1.164 32.838 31.700 -0.043 0.000 0.906 102 Q N 0.735 120.463 119.800 -0.121 0.000 2.722 102 Q HA 0.279 4.619 4.340 -0.000 0.000 0.187 102 Q C 0.328 176.294 176.000 -0.057 0.000 1.110 102 Q CA 0.026 55.761 55.803 -0.114 0.000 0.798 102 Q CB -0.737 27.894 28.738 -0.179 0.000 3.872 102 Q HN 0.341 nan 8.270 nan 0.000 0.411 103 T N 1.549 116.058 114.554 -0.074 0.000 2.856 103 T HA 0.138 4.488 4.350 -0.000 0.000 0.306 103 T C 0.306 175.060 174.700 0.090 0.000 1.062 103 T CA -0.212 61.864 62.100 -0.039 0.000 1.083 103 T CB 0.034 68.710 68.868 -0.320 0.000 0.984 103 T HN 0.472 nan 8.240 nan 0.000 0.542 104 H N -0.131 118.968 119.070 0.048 0.000 3.164 104 H HA 0.750 5.306 4.556 -0.000 0.000 0.252 104 H C 1.017 176.426 175.328 0.134 0.000 1.619 104 H CA -0.409 55.679 56.048 0.067 0.000 1.642 104 H CB -0.185 29.587 29.762 0.018 0.000 1.612 104 H HN 0.793 nan 8.280 nan 0.000 0.951 105 A N -0.494 122.336 122.820 0.016 0.000 5.308 105 A HA -0.342 3.978 4.320 -0.000 0.000 0.321 105 A C 2.045 179.649 177.584 0.034 0.000 1.849 105 A CA 2.646 54.668 52.037 -0.027 0.000 0.713 105 A CB -2.342 16.564 19.000 -0.156 0.000 1.360 105 A HN 1.422 nan 8.150 nan 0.000 0.384 106 G N -3.026 105.805 108.800 0.052 0.000 2.653 106 G HA2 0.110 4.070 3.960 -0.000 0.000 0.212 106 G HA3 0.110 4.070 3.960 -0.000 0.000 0.212 106 G C 0.861 175.834 174.900 0.123 0.000 1.138 106 G CA 1.747 46.932 45.100 0.141 0.000 0.782 106 G HN 0.710 nan 8.290 nan 0.000 0.535 107 Y N -0.524 119.858 120.300 0.136 0.000 2.458 107 Y HA 0.347 4.897 4.550 -0.000 0.000 0.256 107 Y C 1.425 177.390 175.900 0.108 0.000 1.159 107 Y CA -0.806 57.379 58.100 0.141 0.000 1.261 107 Y CB 0.130 38.630 38.460 0.067 0.000 1.119 107 Y HN 0.020 nan 8.280 nan 0.000 0.524 108 L N -0.098 121.222 121.223 0.161 0.000 3.858 108 L HA -0.344 3.996 4.340 -0.000 0.000 0.425 108 L C 1.371 178.227 176.870 -0.022 0.000 1.177 108 L CA 0.917 55.795 54.840 0.063 0.000 0.943 108 L CB -2.122 39.982 42.059 0.075 0.000 1.861 108 L HN 0.490 nan 8.230 nan 0.000 0.985 109 G N -1.259 107.547 108.800 0.009 0.000 2.179 109 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 109 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 109 G C 0.636 175.387 174.900 -0.248 0.000 1.010 109 G CA 0.648 45.704 45.100 -0.074 0.000 0.736 109 G HN 0.492 nan 8.290 nan 0.000 0.513 110 L N -2.631 118.409 121.223 -0.305 0.000 2.526 110 L HA 0.487 4.827 4.340 -0.000 0.000 0.210 110 L C 1.019 177.214 176.870 -1.124 0.000 1.048 110 L CA 0.098 54.455 54.840 -0.805 0.000 0.852 110 L CB 0.072 41.525 42.059 -1.010 0.000 1.128 110 L HN 0.128 nan 8.230 nan 0.000 0.482 111 F N -0.085 119.875 119.950 0.016 0.000 2.594 111 F HA 0.597 5.124 4.527 -0.000 0.000 0.335 111 F C 0.507 176.267 175.800 -0.067 0.000 1.058 111 F CA -0.700 57.325 58.000 0.042 0.000 0.981 111 F CB 0.642 39.715 39.000 0.122 0.000 1.289 111 F HN -0.115 nan 8.300 nan 0.000 0.490 112 N N -1.178 117.501 118.700 -0.036 0.000 2.381 112 N HA 0.541 5.281 4.740 -0.000 0.000 0.294 112 N C 0.544 175.862 175.510 -0.321 0.000 1.216 112 N CA -0.057 52.800 53.050 -0.321 0.000 0.803 112 N CB 0.672 39.048 38.487 -0.186 0.000 1.372 112 N HN 0.787 nan 8.380 nan 0.000 0.500 113 E N -1.169 118.782 120.200 -0.415 0.000 2.130 113 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 113 E C 1.166 177.739 176.600 -0.044 0.000 0.998 113 E CA 1.965 58.263 56.400 -0.170 0.000 0.806 113 E CB -1.545 28.085 29.700 -0.116 0.000 0.738 113 E HN 1.256 nan 8.360 nan 0.000 0.459 119 Q N -0.564 119.272 119.800 0.060 0.000 2.456 119 Q HA -0.118 4.222 4.340 -0.000 0.000 0.325 119 Q C -0.820 175.231 176.000 0.084 0.000 1.453 119 Q CA 0.455 56.305 55.803 0.079 0.000 0.848 119 Q CB -1.055 27.730 28.738 0.077 0.000 1.123 119 Q HN 0.792 nan 8.270 nan 0.000 0.374 120 V N 1.038 121.025 119.914 0.122 0.000 2.656 120 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 120 V C 0.007 176.233 176.094 0.221 0.000 1.051 120 V CA -0.734 61.645 62.300 0.131 0.000 0.893 120 V CB 2.327 34.118 31.823 -0.054 0.000 0.999 120 V HN 0.127 nan 8.190 nan 0.000 0.426 121 V N 3.471 123.505 119.914 0.201 0.000 2.448 121 V HA 0.946 5.066 4.120 -0.000 0.000 0.295 121 V C 0.146 176.396 176.094 0.260 0.000 1.025 121 V CA -0.182 62.246 62.300 0.212 0.000 0.859 121 V CB 1.392 33.315 31.823 0.167 0.000 0.988 121 V HN 1.101 nan 8.190 nan 0.000 0.431 122 A N 4.072 127.057 122.820 0.276 0.000 2.606 122 A HA 0.887 5.207 4.320 -0.000 0.000 0.293 122 A C -1.489 176.252 177.584 0.262 0.000 1.082 122 A CA -0.567 51.655 52.037 0.308 0.000 0.685 122 A CB 2.146 21.325 19.000 0.298 0.000 1.284 122 A HN 0.583 nan 8.150 nan 0.000 0.408 123 V N 2.079 122.175 119.914 0.302 0.000 2.378 123 V HA 0.465 4.585 4.120 -0.000 0.000 0.288 123 V C -0.233 175.908 176.094 0.077 0.000 1.016 123 V CA -0.285 62.107 62.300 0.154 0.000 0.840 123 V CB 1.142 33.070 31.823 0.176 0.000 0.994 123 V HN 1.008 nan 8.190 nan 0.000 0.431 124 E N 4.111 124.264 120.200 -0.077 0.000 2.212 124 E HA 0.682 5.032 4.350 -0.000 0.000 0.270 124 E C -1.515 174.878 176.600 -0.345 0.000 0.956 124 E CA -0.751 55.630 56.400 -0.032 0.000 0.825 124 E CB 1.778 31.527 29.700 0.082 0.000 1.167 124 E HN 0.404 nan 8.360 nan 0.000 0.400 125 F N 1.395 121.390 119.950 0.075 0.000 2.366 125 F HA 0.229 4.756 4.527 -0.000 0.000 0.357 125 F C -0.326 175.659 175.800 0.308 0.000 1.107 125 F CA -1.004 57.045 58.000 0.081 0.000 1.208 125 F CB 0.864 39.749 39.000 -0.192 0.000 1.464 125 F HN 0.447 nan 8.300 nan 0.000 0.501 126 D N 1.181 121.681 120.400 0.166 0.000 2.277 126 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 126 D C 1.015 177.318 176.300 0.005 0.000 1.134 126 D CA -0.024 53.976 54.000 0.000 0.000 0.863 126 D CB 1.523 42.169 40.800 -0.256 0.000 1.143 126 D HN 0.488 nan 8.370 nan 0.000 0.458 127 T N 1.034 115.651 114.554 0.104 0.000 3.044 127 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 127 T C 0.457 175.207 174.700 0.084 0.000 1.081 127 T CA -0.291 61.818 62.100 0.015 0.000 1.040 127 T CB 0.003 68.871 68.868 0.000 0.000 0.962 127 T HN 0.300 nan 8.240 nan 0.000 0.506 128 F N 2.116 122.055 119.950 -0.018 0.000 2.539 128 F HA 0.526 5.053 4.527 -0.000 0.000 0.318 128 F C -0.166 175.605 175.800 -0.049 0.000 1.135 128 F CA -1.698 56.281 58.000 -0.034 0.000 0.915 128 F CB 1.651 40.628 39.000 -0.039 0.000 1.176 128 F HN -0.219 nan 8.300 nan 0.000 0.440 129 R N 5.386 125.269 120.500 -1.028 0.000 2.441 129 R HA 0.199 4.539 4.340 -0.000 0.000 0.300 129 R C -0.540 175.306 176.300 -0.755 0.000 1.284 129 R CA 0.041 55.715 56.100 -0.710 0.000 1.069 129 R CB -0.461 29.550 30.300 -0.482 0.000 1.087 129 R HN 0.813 nan 8.270 nan 0.000 0.519 130 N N 0.175 118.542 118.700 -0.556 0.000 2.328 130 N HA -0.051 4.689 4.740 -0.000 0.000 0.277 130 N C 1.052 176.114 175.510 -0.747 0.000 1.286 130 N CA -0.189 52.433 53.050 -0.715 0.000 0.949 130 N CB 0.418 37.960 38.487 -1.575 0.000 1.136 130 N HN 0.317 nan 8.380 nan 0.000 0.550 131 S N -0.765 114.509 115.700 -0.710 0.000 2.383 131 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 131 S C 1.188 175.671 174.600 -0.195 0.000 1.026 131 S CA 1.260 59.291 58.200 -0.281 0.000 0.981 131 S CB -0.286 62.908 63.200 -0.011 0.000 0.818 131 S HN 0.680 nan 8.310 nan 0.000 0.472 132 W N 1.386 122.660 121.300 -0.044 0.000 3.290 132 W HA 0.477 5.137 4.660 -0.000 0.000 0.287 132 W C -0.382 176.090 176.519 -0.079 0.000 1.288 132 W CA -0.767 56.542 57.345 -0.061 0.000 1.725 132 W CB -0.451 28.965 29.460 -0.074 0.000 1.103 132 W HN -0.037 nan 8.180 nan 0.000 0.670 133 D N 2.630 122.719 120.400 -0.519 0.000 2.329 133 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 133 D C -1.857 174.276 176.300 -0.278 0.000 1.111 133 D CA -1.485 52.303 54.000 -0.353 0.000 0.941 133 D CB 0.817 41.407 40.800 -0.351 0.000 1.169 133 D HN -0.117 nan 8.370 nan 0.000 0.441 134 P HA 0.358 nan 4.420 nan 0.000 0.281 134 P C -2.749 174.389 177.300 -0.271 0.000 1.281 134 P CA -1.628 61.297 63.100 -0.292 0.000 0.811 134 P CB -0.207 31.280 31.700 -0.355 0.000 1.154 135 P HA 0.220 nan 4.420 nan 0.000 0.285 135 P C -0.450 176.813 177.300 -0.062 0.000 1.259 135 P CA 0.318 63.344 63.100 -0.123 0.000 0.794 135 P CB 0.193 31.837 31.700 -0.093 0.000 0.940 136 N N -0.203 118.474 118.700 -0.037 0.000 6.421 136 N HA -0.090 4.650 4.740 -0.000 0.000 0.407 136 N C -2.873 172.743 175.510 0.177 0.000 1.062 136 N CA -0.392 52.672 53.050 0.024 0.000 1.900 136 N CB -2.069 36.431 38.487 0.021 0.000 0.733 136 N HN 0.238 nan 8.380 nan 0.000 0.487 137 P HA 0.268 nan 4.420 nan 0.000 0.274 137 P C -0.432 177.099 177.300 0.384 0.000 1.231 137 P CA 0.488 63.690 63.100 0.171 0.000 0.790 137 P CB 0.451 32.072 31.700 -0.130 0.000 0.951 138 H N -0.302 118.979 119.070 0.352 0.000 2.948 138 H HA 0.584 5.140 4.556 -0.000 0.000 0.315 138 H C -1.327 174.200 175.328 0.333 0.000 1.360 138 H CA -0.914 55.327 56.048 0.321 0.000 1.125 138 H CB 0.559 30.416 29.762 0.159 0.000 1.844 138 H HN 0.164 nan 8.280 nan 0.000 0.529 139 I N 0.194 120.917 120.570 0.255 0.000 2.646 139 I HA 0.635 4.805 4.170 -0.000 0.000 0.299 139 I C 0.112 176.252 176.117 0.039 0.000 1.036 139 I CA -0.736 60.542 61.300 -0.038 0.000 1.074 139 I CB 2.309 40.222 38.000 -0.145 0.000 1.258 139 I HN 0.841 nan 8.210 nan 0.000 0.430 140 G N 5.031 113.800 108.800 -0.052 0.000 2.692 140 G HA2 0.725 4.685 3.960 -0.000 0.000 0.291 140 G HA3 0.725 4.685 3.960 -0.000 0.000 0.291 140 G C -1.446 173.458 174.900 0.006 0.000 1.423 140 G CA -0.515 44.611 45.100 0.044 0.000 0.843 140 G HN 0.437 nan 8.290 nan 0.000 0.486 141 I N 1.144 121.735 120.570 0.036 0.000 2.355 141 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 141 I C -0.685 175.457 176.117 0.042 0.000 0.999 141 I CA -0.655 60.677 61.300 0.052 0.000 1.163 141 I CB 1.613 39.647 38.000 0.057 0.000 1.316 141 I HN 0.387 nan 8.210 nan 0.000 0.454 142 N N 6.371 125.105 118.700 0.057 0.000 2.469 142 N HA 0.561 5.301 4.740 -0.000 0.000 0.253 142 N C -0.406 175.139 175.510 0.058 0.000 0.970 142 N CA -0.455 52.593 53.050 -0.003 0.000 0.940 142 N CB 2.157 40.605 38.487 -0.065 0.000 1.128 142 N HN 0.462 nan 8.380 nan 0.000 0.503 143 V N 0.700 120.624 119.914 0.018 0.000 2.347 143 V HA 0.536 4.656 4.120 -0.000 0.000 0.280 143 V C 1.092 177.211 176.094 0.042 0.000 1.021 143 V CA -0.253 62.083 62.300 0.059 0.000 0.847 143 V CB 0.255 32.111 31.823 0.055 0.000 0.990 143 V HN 0.935 nan 8.190 nan 0.000 0.444 144 N N 2.655 121.429 118.700 0.123 0.000 2.644 144 N HA -0.036 4.704 4.740 -0.000 0.000 0.248 144 N C 0.518 176.087 175.510 0.098 0.000 1.150 144 N CA 2.257 55.405 53.050 0.164 0.000 0.727 144 N CB -1.277 37.282 38.487 0.120 0.000 1.091 144 N HN 2.432 nan 8.380 nan 0.000 0.556 145 S N -2.495 113.108 115.700 -0.160 0.000 2.567 145 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 145 S C 0.352 174.166 174.600 -1.311 0.000 1.152 145 S CA 0.144 57.991 58.200 -0.589 0.000 0.835 145 S CB 1.072 64.081 63.200 -0.319 0.000 1.115 145 S HN 0.951 nan 8.310 nan 0.000 0.459 146 I N 1.855 121.589 120.570 -1.394 0.000 3.251 146 I HA 0.251 4.421 4.170 -0.000 0.000 0.277 146 I C 1.297 176.929 176.117 -0.809 0.000 1.268 146 I CA 0.473 61.027 61.300 -1.244 0.000 1.449 146 I CB -0.365 36.955 38.000 -1.133 0.000 1.083 146 I HN 0.729 nan 8.210 nan 0.000 0.464 147 R N 1.362 121.494 120.500 -0.614 0.000 2.248 147 R HA 0.442 4.782 4.340 -0.000 0.000 0.337 147 R C 0.283 176.487 176.300 -0.161 0.000 1.106 147 R CA -0.186 55.727 56.100 -0.313 0.000 0.959 147 R CB -1.022 29.162 30.300 -0.194 0.000 1.075 147 R HN 0.354 nan 8.270 nan 0.000 0.480 148 S N 1.809 117.476 115.700 -0.055 0.000 2.573 148 S HA -0.026 4.444 4.470 -0.000 0.000 0.297 148 S C 1.767 176.362 174.600 -0.008 0.000 1.280 148 S CA 0.400 58.595 58.200 -0.008 0.000 1.061 148 S CB 0.278 63.525 63.200 0.080 0.000 0.812 148 S HN 0.791 nan 8.310 nan 0.000 0.500 149 I N -1.173 119.394 120.570 -0.006 0.000 2.876 149 I HA 0.272 4.442 4.170 -0.000 0.000 0.264 149 I C 0.585 176.709 176.117 0.012 0.000 1.204 149 I CA 0.963 62.263 61.300 0.000 0.000 1.485 149 I CB 0.047 38.049 38.000 0.004 0.000 1.103 149 I HN 0.318 nan 8.210 nan 0.000 0.446 150 K N 1.180 121.593 120.400 0.023 0.000 2.551 150 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 150 K C -1.171 175.455 176.600 0.043 0.000 0.949 150 K CA -0.308 55.995 56.287 0.026 0.000 0.849 150 K CB 2.678 35.193 32.500 0.025 0.000 1.411 150 K HN 0.270 nan 8.250 nan 0.000 0.432 151 T N -2.172 112.409 114.554 0.044 0.000 2.841 151 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 151 T C -0.734 174.012 174.700 0.077 0.000 1.166 151 T CA -0.725 61.423 62.100 0.079 0.000 1.007 151 T CB 2.080 70.983 68.868 0.059 0.000 1.253 151 T HN 0.475 nan 8.240 nan 0.000 0.511 152 T N 0.241 114.868 114.554 0.123 0.000 2.889 152 T HA 0.613 4.963 4.350 -0.000 0.000 0.315 152 T C -0.359 174.463 174.700 0.202 0.000 1.291 152 T CA -0.239 61.935 62.100 0.123 0.000 1.028 152 T CB 1.328 70.254 68.868 0.096 0.000 1.235 152 T HN 1.246 nan 8.240 nan 0.000 0.491 153 S N 1.992 117.802 115.700 0.182 0.000 2.559 153 S HA 0.270 4.740 4.470 -0.000 0.000 0.282 153 S C -0.704 174.112 174.600 0.360 0.000 1.336 153 S CA -0.504 57.838 58.200 0.237 0.000 1.037 153 S CB 0.092 63.392 63.200 0.167 0.000 0.853 153 S HN 0.734 nan 8.310 nan 0.000 0.523 154 W N 2.152 123.556 121.300 0.173 0.000 2.424 154 W HA 0.389 5.049 4.660 -0.000 0.000 0.318 154 W C -1.489 175.159 176.519 0.215 0.000 1.016 154 W CA -1.645 55.829 57.345 0.215 0.000 1.268 154 W CB 0.593 30.207 29.460 0.257 0.000 1.297 154 W HN 0.671 nan 8.180 nan 0.000 0.428 155 D N 7.643 128.402 120.400 0.599 0.000 2.608 155 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 155 D C 0.620 177.087 176.300 0.279 0.000 1.123 155 D CA 0.193 54.379 54.000 0.311 0.000 1.030 155 D CB 0.085 41.052 40.800 0.278 0.000 1.093 155 D HN 0.491 nan 8.370 nan 0.000 0.497 156 L N -1.300 119.840 121.223 -0.138 0.000 2.453 156 L HA 0.717 5.057 4.340 -0.000 0.000 0.261 156 L C -0.452 176.309 176.870 -0.181 0.000 1.179 156 L CA -0.520 54.233 54.840 -0.146 0.000 0.813 156 L CB 1.208 42.847 42.059 -0.700 0.000 1.110 156 L HN 0.009 nan 8.230 nan 0.000 0.466 157 A N 2.563 125.179 122.820 -0.341 0.000 2.408 157 A HA 0.329 4.649 4.320 -0.000 0.000 0.295 157 A C -0.689 176.627 177.584 -0.446 0.000 1.040 157 A CA -0.719 51.054 52.037 -0.441 0.000 0.707 157 A CB 0.980 19.513 19.000 -0.780 0.000 1.235 157 A HN 0.934 nan 8.150 nan 0.000 0.418 158 N N 2.162 120.676 118.700 -0.310 0.000 2.530 158 N HA 0.034 4.774 4.740 -0.000 0.000 0.273 158 N C 0.308 175.563 175.510 -0.425 0.000 1.173 158 N CA 0.187 52.920 53.050 -0.529 0.000 0.967 158 N CB 0.346 38.771 38.487 -0.103 0.000 1.109 158 N HN 0.697 nan 8.380 nan 0.000 0.453 159 N N 0.429 118.826 118.700 -0.505 0.000 2.815 159 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 159 N C -1.310 174.076 175.510 -0.208 0.000 1.030 159 N CA 1.161 54.058 53.050 -0.255 0.000 0.881 159 N CB -0.439 37.969 38.487 -0.132 0.000 1.134 159 N HN 0.641 nan 8.380 nan 0.000 0.582 160 K N 0.140 120.389 120.400 -0.252 0.000 2.123 160 K HA 0.459 4.779 4.320 -0.000 0.000 0.259 160 K C 0.014 176.649 176.600 0.060 0.000 0.960 160 K CA -0.723 55.497 56.287 -0.112 0.000 0.872 160 K CB 1.786 34.176 32.500 -0.183 0.000 1.079 160 K HN -0.132 nan 8.250 nan 0.000 0.440 161 V N 1.953 121.918 119.914 0.086 0.000 2.508 161 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 161 V C 0.273 176.345 176.094 -0.036 0.000 1.041 161 V CA -0.427 61.889 62.300 0.026 0.000 1.016 161 V CB 0.805 32.626 31.823 -0.002 0.000 0.984 161 V HN 0.824 nan 8.190 nan 0.000 0.478 162 A N 5.653 128.241 122.820 -0.387 0.000 2.317 162 A HA 0.655 4.975 4.320 -0.000 0.000 0.327 162 A C -0.165 177.087 177.584 -0.553 0.000 1.178 162 A CA -0.709 50.830 52.037 -0.830 0.000 0.817 162 A CB 0.827 18.989 19.000 -1.395 0.000 1.189 162 A HN 0.732 nan 8.150 nan 0.000 0.489 163 K N 2.671 122.806 120.400 -0.441 0.000 2.339 163 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 163 K C -1.349 175.045 176.600 -0.344 0.000 0.986 163 K CA -0.307 55.799 56.287 -0.302 0.000 0.866 163 K CB 1.279 33.675 32.500 -0.173 0.000 1.103 163 K HN 0.495 nan 8.250 nan 0.000 0.441 164 V N 5.238 124.878 119.914 -0.455 0.000 2.630 164 V HA 0.538 4.658 4.120 -0.000 0.000 0.305 164 V C -0.573 175.294 176.094 -0.377 0.000 1.046 164 V CA -1.017 60.991 62.300 -0.486 0.000 0.934 164 V CB 1.631 32.928 31.823 -0.877 0.000 1.003 164 V HN 0.701 nan 8.190 nan 0.000 0.451 165 L N 5.126 126.222 121.223 -0.211 0.000 2.464 165 L HA 0.726 5.066 4.340 -0.000 0.000 0.266 165 L C -1.328 175.503 176.870 -0.065 0.000 0.965 165 L CA 0.017 54.780 54.840 -0.128 0.000 0.833 165 L CB 1.642 43.642 42.059 -0.099 0.000 1.296 165 L HN 0.582 nan 8.230 nan 0.000 0.405 166 I N 4.027 124.575 120.570 -0.036 0.000 2.466 166 I HA 0.611 4.781 4.170 -0.000 0.000 0.289 166 I C -0.680 175.440 176.117 0.005 0.000 1.026 166 I CA -0.371 60.938 61.300 0.015 0.000 1.078 166 I CB 2.369 40.398 38.000 0.049 0.000 1.249 166 I HN 0.732 nan 8.210 nan 0.000 0.429 167 T N 1.878 116.407 114.554 -0.041 0.000 2.912 167 T HA 0.503 4.853 4.350 -0.000 0.000 0.299 167 T C -1.259 173.320 174.700 -0.201 0.000 1.052 167 T CA -0.833 61.182 62.100 -0.143 0.000 0.996 167 T CB 1.889 70.678 68.868 -0.132 0.000 1.070 167 T HN 0.398 nan 8.240 nan 0.000 0.465 168 Y N 1.834 121.767 120.300 -0.612 0.000 2.326 168 Y HA 0.534 5.084 4.550 -0.000 0.000 0.329 168 Y C -1.294 174.343 175.900 -0.438 0.000 0.973 168 Y CA -1.080 56.635 58.100 -0.642 0.000 1.162 168 Y CB 1.709 39.409 38.460 -1.267 0.000 1.147 168 Y HN 0.814 nan 8.280 nan 0.000 0.456 169 D N 5.001 124.847 120.400 -0.923 0.000 2.473 169 D HA 0.370 5.010 4.640 -0.000 0.000 0.226 169 D C 0.874 176.706 176.300 -0.780 0.000 1.089 169 D CA 0.358 53.970 54.000 -0.647 0.000 0.883 169 D CB 1.281 41.837 40.800 -0.407 0.000 1.029 169 D HN 0.760 nan 8.370 nan 0.000 0.517 170 A N 2.825 125.333 122.820 -0.520 0.000 1.958 170 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 170 A C 2.132 179.602 177.584 -0.191 0.000 1.178 170 A CA 2.272 54.174 52.037 -0.226 0.000 0.642 170 A CB -0.557 18.450 19.000 0.012 0.000 0.816 170 A HN 0.593 nan 8.150 nan 0.000 0.453 171 S N -0.390 115.197 115.700 -0.188 0.000 2.370 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 171 S C 1.839 176.355 174.600 -0.140 0.000 1.033 171 S CA 2.015 60.135 58.200 -0.133 0.000 1.011 171 S CB -1.015 62.114 63.200 -0.118 0.000 0.852 171 S HN 0.942 nan 8.310 nan 0.000 0.457 172 T N -2.280 112.155 114.554 -0.198 0.000 3.023 172 T HA 0.329 4.679 4.350 -0.000 0.000 0.253 172 T C 0.552 175.147 174.700 -0.174 0.000 1.038 172 T CA 0.375 62.377 62.100 -0.163 0.000 0.962 172 T CB -0.222 68.556 68.868 -0.150 0.000 1.018 172 T HN 0.255 nan 8.240 nan 0.000 0.521 173 S N 0.149 115.678 115.700 -0.286 0.000 3.698 173 S HA -0.136 4.334 4.470 -0.000 0.000 0.338 173 S C -0.338 174.157 174.600 -0.175 0.000 1.089 173 S CA 0.376 58.456 58.200 -0.200 0.000 0.991 173 S CB -2.263 60.952 63.200 0.025 0.000 0.909 173 S HN 0.747 nan 8.310 nan 0.000 0.485 174 L N 1.293 122.294 121.223 -0.371 0.000 2.298 174 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 174 L C -0.393 176.371 176.870 -0.176 0.000 1.013 174 L CA -0.624 54.104 54.840 -0.188 0.000 0.824 174 L CB 1.208 43.179 42.059 -0.146 0.000 1.221 174 L HN 0.329 nan 8.230 nan 0.000 0.418 175 L N 5.921 127.169 121.223 0.042 0.000 2.325 175 L HA 0.771 5.111 4.340 -0.000 0.000 0.279 175 L C -1.040 175.851 176.870 0.035 0.000 1.054 175 L CA -0.162 54.751 54.840 0.121 0.000 0.804 175 L CB 1.679 43.886 42.059 0.246 0.000 1.200 175 L HN 0.460 nan 8.230 nan 0.000 0.436 176 V N 3.973 123.893 119.914 0.011 0.000 2.686 176 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 176 V C -0.528 175.569 176.094 0.004 0.000 1.065 176 V CA -0.475 61.821 62.300 -0.007 0.000 0.894 176 V CB 1.497 33.295 31.823 -0.042 0.000 1.004 176 V HN 0.922 nan 8.190 nan 0.000 0.424 177 A N 3.195 126.018 122.820 0.004 0.000 2.374 177 A HA 0.957 5.277 4.320 -0.000 0.000 0.305 177 A C -0.274 177.306 177.584 -0.006 0.000 1.053 177 A CA -0.445 51.596 52.037 0.006 0.000 0.726 177 A CB 1.749 20.749 19.000 0.000 0.000 1.229 177 A HN 1.116 nan 8.150 nan 0.000 0.431 178 S N 1.334 117.025 115.700 -0.015 0.000 2.548 178 S HA 0.814 5.284 4.470 -0.000 0.000 0.286 178 S C -0.949 173.625 174.600 -0.044 0.000 1.098 178 S CA -0.668 57.519 58.200 -0.022 0.000 0.930 178 S CB 1.553 64.735 63.200 -0.030 0.000 1.070 178 S HN 1.249 nan 8.310 nan 0.000 0.480 179 L N 1.939 123.136 121.223 -0.044 0.000 2.381 179 L HA 0.908 5.248 4.340 -0.000 0.000 0.268 179 L C -1.720 175.064 176.870 -0.144 0.000 0.997 179 L CA -0.606 54.162 54.840 -0.119 0.000 0.818 179 L CB 1.894 43.890 42.059 -0.105 0.000 1.310 179 L HN 0.688 nan 8.230 nan 0.000 0.416 180 V N 4.240 123.999 119.914 -0.260 0.000 2.733 180 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 180 V C -1.452 174.468 176.094 -0.290 0.000 1.084 180 V CA -0.378 61.810 62.300 -0.187 0.000 0.905 180 V CB 2.006 33.764 31.823 -0.109 0.000 1.010 180 V HN 0.554 nan 8.190 nan 0.000 0.424 181 Y N 6.755 127.058 120.300 0.005 0.000 2.593 181 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 181 Y C -1.661 174.235 175.900 -0.007 0.000 0.986 181 Y CA -2.415 55.682 58.100 -0.006 0.000 1.262 181 Y CB 1.329 39.805 38.460 0.026 0.000 1.098 181 Y HN 0.496 nan 8.280 nan 0.000 0.506 182 P HA -0.105 nan 4.420 nan 0.000 0.221 182 P C 1.586 178.924 177.300 0.064 0.000 1.150 182 P CA 1.701 64.835 63.100 0.056 0.000 0.800 182 P CB 0.344 32.057 31.700 0.022 0.000 0.787 183 S N 0.194 115.946 115.700 0.086 0.000 2.399 183 S HA -0.178 4.291 4.470 -0.000 0.000 0.231 183 S C 1.855 176.480 174.600 0.041 0.000 1.022 183 S CA 1.261 59.493 58.200 0.053 0.000 0.983 183 S CB -0.676 62.551 63.200 0.045 0.000 0.803 183 S HN 0.126 nan 8.310 nan 0.000 0.480 184 Q N -1.428 118.416 119.800 0.073 0.000 2.217 184 Q HA 0.275 4.614 4.340 -0.000 0.000 0.217 184 Q C 0.723 176.764 176.000 0.069 0.000 0.844 184 Q CA 0.650 56.485 55.803 0.053 0.000 0.957 184 Q CB -0.088 28.675 28.738 0.042 0.000 1.127 184 Q HN 0.761 nan 8.270 nan 0.000 0.503 185 R N 0.651 121.197 120.500 0.077 0.000 3.416 185 R HA -0.143 4.197 4.340 -0.000 0.000 0.263 185 R C 0.053 176.399 176.300 0.077 0.000 1.053 185 R CA 1.435 57.572 56.100 0.061 0.000 0.705 185 R CB -3.301 27.023 30.300 0.039 0.000 1.124 185 R HN 0.227 nan 8.270 nan 0.000 0.444 186 T N 0.446 115.074 114.554 0.123 0.000 2.855 186 T HA 0.799 5.149 4.350 -0.000 0.000 0.281 186 T C -0.196 174.591 174.700 0.146 0.000 1.007 186 T CA 0.315 62.508 62.100 0.155 0.000 1.009 186 T CB 1.489 70.492 68.868 0.225 0.000 0.983 186 T HN 1.336 nan 8.240 nan 0.000 0.455 187 S N 3.527 119.304 115.700 0.130 0.000 2.566 187 S HA 0.593 5.063 4.470 -0.000 0.000 0.273 187 S C -1.365 173.297 174.600 0.103 0.000 1.157 187 S CA -1.146 57.108 58.200 0.091 0.000 0.938 187 S CB 1.198 64.427 63.200 0.050 0.000 1.087 187 S HN 0.634 nan 8.310 nan 0.000 0.474 188 N N 1.402 120.160 118.700 0.096 0.000 2.240 188 N HA 0.674 5.414 4.740 -0.000 0.000 0.302 188 N C -1.448 174.093 175.510 0.051 0.000 1.106 188 N CA -0.534 52.574 53.050 0.097 0.000 0.778 188 N CB 2.697 41.279 38.487 0.158 0.000 1.431 188 N HN 0.755 nan 8.380 nan 0.000 0.479 189 I N 0.994 121.591 120.570 0.046 0.000 2.769 189 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 189 I C -1.917 174.215 176.117 0.025 0.000 1.128 189 I CA -0.838 60.476 61.300 0.023 0.000 1.031 189 I CB 2.244 40.251 38.000 0.011 0.000 1.235 189 I HN 0.358 nan 8.210 nan 0.000 0.423 190 L N 6.220 127.450 121.223 0.012 0.000 2.455 190 L HA 0.775 5.115 4.340 -0.000 0.000 0.264 190 L C -1.381 175.494 176.870 0.008 0.000 0.968 190 L CA 0.001 54.849 54.840 0.013 0.000 0.827 190 L CB 2.142 44.206 42.059 0.008 0.000 1.317 190 L HN 0.654 nan 8.230 nan 0.000 0.407 191 S N 2.376 118.082 115.700 0.009 0.000 2.536 191 S HA 0.914 5.384 4.470 -0.000 0.000 0.271 191 S C -1.508 173.100 174.600 0.012 0.000 1.134 191 S CA -0.625 57.579 58.200 0.007 0.000 0.897 191 S CB 2.153 65.347 63.200 -0.009 0.000 1.094 191 S HN 0.747 nan 8.310 nan 0.000 0.473 192 D N 0.473 120.886 120.400 0.022 0.000 2.653 192 D HA 0.426 5.066 4.640 -0.000 0.000 0.258 192 D C -0.889 175.435 176.300 0.040 0.000 1.252 192 D CA -0.318 53.697 54.000 0.025 0.000 0.777 192 D CB 2.163 42.982 40.800 0.030 0.000 1.339 192 D HN 0.905 nan 8.370 nan 0.000 0.422 193 V N -0.427 119.508 119.914 0.034 0.000 2.567 193 V HA 0.868 4.988 4.120 -0.000 0.000 0.289 193 V C -0.340 175.806 176.094 0.086 0.000 1.049 193 V CA -0.365 61.965 62.300 0.051 0.000 0.969 193 V CB 1.314 33.148 31.823 0.019 0.000 0.995 193 V HN 0.304 nan 8.190 nan 0.000 0.471 194 V N 3.122 123.129 119.914 0.154 0.000 2.808 194 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 194 V C -1.134 175.053 176.094 0.155 0.000 1.099 194 V CA -0.363 62.025 62.300 0.147 0.000 0.920 194 V CB 1.889 33.811 31.823 0.165 0.000 1.014 194 V HN 1.086 nan 8.190 nan 0.000 0.425 195 D N 3.245 123.690 120.400 0.074 0.000 2.329 195 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 195 D C 0.748 177.043 176.300 -0.008 0.000 1.088 195 D CA -0.284 53.737 54.000 0.036 0.000 0.835 195 D CB 1.566 42.361 40.800 -0.008 0.000 1.078 195 D HN 0.372 nan 8.370 nan 0.000 0.495 196 L N 3.488 124.689 121.223 -0.036 0.000 2.068 196 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 196 L C 2.660 179.424 176.870 -0.176 0.000 1.076 196 L CA 1.093 55.900 54.840 -0.056 0.000 0.753 196 L CB -0.821 41.219 42.059 -0.032 0.000 0.910 196 L HN 0.502 nan 8.230 nan 0.000 0.439 197 K N 0.328 120.422 120.400 -0.510 0.000 2.366 197 K HA -0.214 4.106 4.320 -0.000 0.000 0.202 197 K C 1.713 178.032 176.600 -0.469 0.000 1.045 197 K CA 2.043 57.690 56.287 -1.065 0.000 0.934 197 K CB -1.384 30.504 32.500 -1.019 0.000 0.746 197 K HN 0.643 nan 8.250 nan 0.000 0.470 198 T N -4.165 110.282 114.554 -0.178 0.000 3.091 198 T HA 0.188 4.538 4.350 -0.000 0.000 0.277 198 T C 1.214 175.936 174.700 0.036 0.000 0.996 198 T CA 0.698 62.773 62.100 -0.042 0.000 0.897 198 T CB 0.091 68.930 68.868 -0.048 0.000 1.109 198 T HN 0.446 nan 8.240 nan 0.000 0.534 199 S N 0.284 116.024 115.700 0.066 0.000 2.787 199 S HA 0.595 5.065 4.470 -0.000 0.000 0.255 199 S C -0.119 174.564 174.600 0.138 0.000 1.051 199 S CA -0.588 57.668 58.200 0.094 0.000 1.124 199 S CB 0.241 63.487 63.200 0.076 0.000 1.104 199 S HN 0.421 nan 8.310 nan 0.000 0.623 200 L N 0.530 121.877 121.223 0.207 0.000 2.630 200 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 200 L C -3.090 174.020 176.870 0.399 0.000 1.072 200 L CA -2.245 52.743 54.840 0.247 0.000 0.885 200 L CB 2.241 44.431 42.059 0.218 0.000 1.502 200 L HN -0.167 nan 8.230 nan 0.000 0.406 201 P HA 0.294 nan 4.420 nan 0.000 0.290 201 P C -0.257 176.919 177.300 -0.206 0.000 1.283 201 P CA -0.507 62.652 63.100 0.099 0.000 0.869 201 P CB 1.212 32.945 31.700 0.055 0.000 1.100 202 E N 0.417 120.186 120.200 -0.718 0.000 2.197 202 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 202 E C -0.381 175.852 176.600 -0.613 0.000 1.029 202 E CA 1.788 57.536 56.400 -1.086 0.000 0.828 202 E CB -0.088 29.126 29.700 -0.811 0.000 0.737 202 E HN 0.493 nan 8.360 nan 0.000 0.464 203 W N -0.239 120.883 121.300 -0.297 0.000 2.656 203 W HA 0.379 5.038 4.660 -0.000 0.000 0.327 203 W C -0.414 176.038 176.519 -0.111 0.000 1.041 203 W CA -0.728 56.507 57.345 -0.184 0.000 1.229 203 W CB 1.361 30.684 29.460 -0.229 0.000 1.397 203 W HN -0.256 nan 8.180 nan 0.000 0.479 204 V N 0.132 120.117 119.914 0.119 0.000 3.156 204 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 204 V C -0.643 175.467 176.094 0.026 0.000 1.234 204 V CA -1.767 60.562 62.300 0.048 0.000 1.065 204 V CB 2.131 33.946 31.823 -0.014 0.000 1.088 204 V HN 0.526 nan 8.190 nan 0.000 0.451 205 R N 0.200 120.669 120.500 -0.051 0.000 2.807 205 R HA 0.835 5.175 4.340 -0.000 0.000 0.276 205 R C -1.309 174.827 176.300 -0.274 0.000 0.979 205 R CA -0.632 55.409 56.100 -0.099 0.000 0.928 205 R CB 2.214 32.474 30.300 -0.066 0.000 1.191 205 R HN 0.883 nan 8.270 nan 0.000 0.471 206 I N -1.908 118.477 120.570 -0.308 0.000 3.067 206 I HA 0.939 5.109 4.170 -0.000 0.000 0.312 206 I C 0.268 176.050 176.117 -0.559 0.000 1.073 206 I CA -0.629 60.318 61.300 -0.589 0.000 1.016 206 I CB 2.407 40.067 38.000 -0.567 0.000 1.227 206 I HN 0.702 nan 8.210 nan 0.000 0.456 207 G N 1.158 109.260 108.800 -1.163 0.000 2.336 207 G HA2 0.479 4.439 3.960 -0.000 0.000 0.286 207 G HA3 0.479 4.439 3.960 -0.000 0.000 0.286 207 G C -1.967 172.121 174.900 -1.353 0.000 1.269 207 G CA -0.828 43.669 45.100 -1.004 0.000 0.873 207 G HN 0.526 nan 8.290 nan 0.000 0.494 208 F N -0.150 119.568 119.950 -0.387 0.000 2.593 208 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 208 F C 0.510 176.413 175.800 0.172 0.000 1.060 208 F CA -0.838 57.093 58.000 -0.115 0.000 0.940 208 F CB 2.640 41.449 39.000 -0.318 0.000 1.268 208 F HN 0.525 nan 8.300 nan 0.000 0.475 209 S N 0.647 116.536 115.700 0.315 0.000 2.540 209 S HA 0.913 5.383 4.470 -0.000 0.000 0.275 209 S C -1.525 173.079 174.600 0.007 0.000 1.123 209 S CA -0.367 57.894 58.200 0.101 0.000 0.907 209 S CB 1.498 64.646 63.200 -0.088 0.000 1.081 209 S HN 1.025 nan 8.310 nan 0.000 0.476 210 A N 1.919 124.700 122.820 -0.065 0.000 2.574 210 A HA 0.935 5.255 4.320 -0.000 0.000 0.297 210 A C -1.114 176.345 177.584 -0.209 0.000 1.062 210 A CA -0.231 51.677 52.037 -0.215 0.000 0.686 210 A CB 1.365 20.213 19.000 -0.253 0.000 1.285 210 A HN 1.573 nan 8.150 nan 0.000 0.403 211 A N 0.946 123.583 122.820 -0.305 0.000 2.488 211 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 211 A C 0.036 177.581 177.584 -0.064 0.000 1.044 211 A CA 0.140 52.110 52.037 -0.112 0.000 0.693 211 A CB 0.841 19.835 19.000 -0.010 0.000 1.272 211 A HN 1.941 nan 8.150 nan 0.000 0.402 212 T N -0.018 114.556 114.554 0.035 0.000 2.788 212 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 212 T C 0.922 175.644 174.700 0.037 0.000 0.984 212 T CA 0.079 62.226 62.100 0.078 0.000 0.972 212 T CB 0.662 69.578 68.868 0.079 0.000 1.039 212 T HN 1.650 nan 8.240 nan 0.000 0.530 213 G N 0.040 108.845 108.800 0.008 0.000 2.391 213 G HA2 0.236 4.195 3.960 -0.000 0.000 0.234 213 G HA3 0.236 4.195 3.960 -0.000 0.000 0.234 213 G C 0.696 175.582 174.900 -0.023 0.000 1.284 213 G CA -0.487 44.578 45.100 -0.059 0.000 0.873 213 G HN 0.716 nan 8.290 nan 0.000 0.549 214 L N 1.028 122.215 121.223 -0.061 0.000 2.027 214 L HA 0.001 4.340 4.340 -0.000 0.000 0.206 214 L C 2.117 178.994 176.870 0.011 0.000 1.074 214 L CA 2.700 57.550 54.840 0.017 0.000 0.745 214 L CB -0.253 41.788 42.059 -0.029 0.000 0.898 214 L HN 0.761 nan 8.230 nan 0.000 0.433 215 D N -1.340 119.040 120.400 -0.034 0.000 2.500 215 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 215 D C 0.525 176.811 176.300 -0.022 0.000 1.159 215 D CA 0.043 54.032 54.000 -0.019 0.000 0.828 215 D CB 0.407 41.196 40.800 -0.017 0.000 1.039 215 D HN 0.379 nan 8.370 nan 0.000 0.512 216 I N -2.870 117.679 120.570 -0.035 0.000 3.042 216 I HA 0.438 4.608 4.170 -0.000 0.000 0.310 216 I C -2.336 173.771 176.117 -0.017 0.000 1.117 216 I CA -2.354 58.931 61.300 -0.025 0.000 1.003 216 I CB 1.958 39.941 38.000 -0.027 0.000 1.228 216 I HN -0.448 nan 8.210 nan 0.000 0.443 217 P HA 0.076 nan 4.420 nan 0.000 0.215 217 P C 1.071 178.369 177.300 -0.003 0.000 1.157 217 P CA 2.566 65.663 63.100 -0.005 0.000 0.859 217 P CB 0.233 31.925 31.700 -0.014 0.000 0.786 218 G N 0.411 109.198 108.800 -0.021 0.000 2.720 218 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.293 218 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.293 218 G C -0.390 174.486 174.900 -0.040 0.000 1.256 218 G CA 0.554 45.646 45.100 -0.014 0.000 0.974 218 G HN 0.673 nan 8.290 nan 0.000 0.551 219 E N 0.423 120.629 120.200 0.010 0.000 2.352 219 E HA 0.547 4.896 4.350 -0.000 0.000 0.280 219 E C -0.136 176.496 176.600 0.053 0.000 0.930 219 E CA 0.021 56.406 56.400 -0.025 0.000 0.765 219 E CB 1.302 30.948 29.700 -0.090 0.000 1.219 219 E HN 1.371 nan 8.360 nan 0.000 0.434 220 S N 1.863 117.616 115.700 0.089 0.000 2.593 220 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 220 S C -0.525 174.134 174.600 0.098 0.000 1.334 220 S CA -0.317 58.000 58.200 0.194 0.000 1.015 220 S CB 0.215 63.553 63.200 0.230 0.000 0.912 220 S HN 0.599 nan 8.310 nan 0.000 0.541 221 H N 0.253 119.441 119.070 0.197 0.000 3.036 221 H HA 0.438 4.994 4.556 -0.000 0.000 0.295 221 H C -1.420 173.976 175.328 0.113 0.000 1.124 221 H CA -0.646 55.524 56.048 0.204 0.000 1.507 221 H CB 0.495 30.327 29.762 0.117 0.000 1.591 221 H HN 0.560 nan 8.280 nan 0.000 0.510 222 D N 2.151 122.686 120.400 0.225 0.000 2.168 222 D HA 0.322 4.962 4.640 -0.000 0.000 0.246 222 D C -0.052 176.315 176.300 0.113 0.000 1.050 222 D CA -0.616 53.452 54.000 0.113 0.000 0.857 222 D CB 2.633 43.495 40.800 0.103 0.000 1.169 222 D HN 0.138 nan 8.370 nan 0.000 0.453 223 V N 2.606 122.491 119.914 -0.049 0.000 2.398 223 V HA 0.200 4.320 4.120 -0.000 0.000 0.286 223 V C 1.234 177.445 176.094 0.194 0.000 1.026 223 V CA -0.516 61.766 62.300 -0.031 0.000 0.868 223 V CB 1.516 33.040 31.823 -0.498 0.000 0.982 223 V HN 0.454 nan 8.190 nan 0.000 0.443 224 L N 2.886 124.308 121.223 0.333 0.000 2.357 224 L HA 0.293 4.633 4.340 -0.000 0.000 0.211 224 L C 0.926 178.085 176.870 0.481 0.000 1.075 224 L CA 0.343 55.425 54.840 0.402 0.000 0.830 224 L CB -0.031 42.179 42.059 0.251 0.000 0.996 224 L HN 0.729 nan 8.230 nan 0.000 0.467 225 S N -2.104 113.859 115.700 0.439 0.000 2.627 225 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 225 S C -1.861 173.037 174.600 0.496 0.000 1.127 225 S CA -0.601 57.809 58.200 0.350 0.000 0.863 225 S CB 2.709 66.056 63.200 0.245 0.000 1.121 225 S HN 0.191 nan 8.310 nan 0.000 0.479 226 W N 0.912 122.279 121.300 0.112 0.000 3.274 226 W HA 0.741 5.401 4.660 -0.000 0.000 0.327 226 W C -1.396 175.013 176.519 -0.183 0.000 1.172 226 W CA -0.644 56.768 57.345 0.111 0.000 1.217 226 W CB 1.859 31.459 29.460 0.234 0.000 1.376 226 W HN 0.791 nan 8.180 nan 0.000 0.507 227 S N 4.883 120.622 115.700 0.066 0.000 2.547 227 S HA 0.814 5.284 4.470 -0.000 0.000 0.281 227 S C -1.900 172.375 174.600 -0.543 0.000 1.118 227 S CA -0.383 57.572 58.200 -0.409 0.000 0.947 227 S CB 1.027 64.115 63.200 -0.187 0.000 1.053 227 S HN 0.303 nan 8.310 nan 0.000 0.482 228 F N 2.083 121.300 119.950 -1.222 0.000 2.641 228 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 228 F C -1.307 174.098 175.800 -0.658 0.000 1.105 228 F CA -0.144 57.265 58.000 -0.985 0.000 0.964 228 F CB 1.404 39.532 39.000 -1.453 0.000 1.294 228 F HN 0.733 nan 8.300 nan 0.000 0.442 229 A N 2.908 124.996 122.820 -1.220 0.000 2.566 229 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 229 A C -1.573 175.516 177.584 -0.825 0.000 1.059 229 A CA -0.123 51.468 52.037 -0.743 0.000 0.691 229 A CB 1.696 20.458 19.000 -0.397 0.000 1.282 229 A HN 1.166 nan 8.150 nan 0.000 0.401 230 S N 0.836 116.334 115.700 -0.336 0.000 2.564 230 S HA 0.763 5.232 4.470 -0.000 0.000 0.274 230 S C -1.091 173.491 174.600 -0.029 0.000 1.124 230 S CA -0.531 57.596 58.200 -0.122 0.000 0.869 230 S CB 1.675 64.916 63.200 0.069 0.000 1.105 230 S HN 1.187 nan 8.310 nan 0.000 0.472 231 N N 1.745 120.451 118.700 0.009 0.000 2.371 231 N HA 0.578 5.318 4.740 -0.000 0.000 0.291 231 N C -1.843 173.670 175.510 0.005 0.000 1.053 231 N CA -0.567 52.482 53.050 -0.002 0.000 0.870 231 N CB 1.532 40.007 38.487 -0.019 0.000 1.503 231 N HN 0.535 nan 8.380 nan 0.000 0.485 232 L N 5.687 126.894 121.223 -0.028 0.000 2.408 232 L HA 0.635 4.975 4.340 -0.000 0.000 0.257 232 L C -2.422 174.412 176.870 -0.060 0.000 1.053 232 L CA -1.892 52.910 54.840 -0.063 0.000 0.922 232 L CB 0.742 42.692 42.059 -0.181 0.000 1.261 232 L HN 0.468 nan 8.230 nan 0.000 0.458 233 P HA 0.198 nan 4.420 nan 0.000 0.269 233 P C -0.065 177.222 177.300 -0.022 0.000 1.217 233 P CA 0.465 63.553 63.100 -0.021 0.000 0.783 233 P CB 0.394 32.087 31.700 -0.011 0.000 0.898 234 H N -0.653 118.411 119.070 -0.010 0.000 3.348 234 H HA 0.887 5.443 4.556 -0.000 0.000 0.199 234 H C 0.180 175.512 175.328 0.008 0.000 1.596 234 H CA -0.117 55.931 56.048 -0.001 0.000 1.703 234 H CB 0.465 30.230 29.762 0.005 0.000 1.296 234 H HN 0.874 nan 8.280 nan 0.000 0.970 235 A N 0.000 122.828 122.820 0.014 0.000 2.254 235 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 235 A CA 0.000 nan 52.037 nan 0.000 0.836 235 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486