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 1pvf_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.569 176.600 -0.052 0.000 1.382 4 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 4 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 5 H N -0.318 118.733 119.070 -0.031 0.000 2.869 5 H HA 0.796 5.352 4.556 0.000 0.000 0.342 5 H C -0.492 174.800 175.328 -0.061 0.000 1.250 5 H CA -0.795 55.219 56.048 -0.056 0.000 1.217 5 H CB 1.474 31.213 29.762 -0.039 0.000 1.917 5 H HN 0.270 nan 8.280 nan 0.000 0.586 6 V N -0.981 118.965 119.914 0.054 0.000 2.864 6 V HA 0.526 4.646 4.120 0.000 0.000 0.314 6 V C -0.119 176.071 176.094 0.159 0.000 1.073 6 V CA -1.139 61.190 62.300 0.048 0.000 0.956 6 V CB 1.642 33.345 31.823 -0.200 0.000 1.023 6 V HN 0.664 nan 8.190 nan 0.000 0.435 7 I N 4.036 124.732 120.570 0.210 0.000 2.301 7 I HA 0.327 4.497 4.170 0.000 0.000 0.292 7 I C -0.086 176.118 176.117 0.145 0.000 1.046 7 I CA -0.241 61.158 61.300 0.164 0.000 1.282 7 I CB 1.053 39.149 38.000 0.160 0.000 1.409 7 I HN 0.505 nan 8.210 nan 0.000 0.484 8 L N 7.423 128.696 121.223 0.084 0.000 2.397 8 L HA 0.375 4.715 4.340 0.000 0.000 0.271 8 L C -0.244 176.660 176.870 0.056 0.000 1.148 8 L CA -0.092 54.790 54.840 0.069 0.000 0.825 8 L CB 0.478 42.549 42.059 0.020 0.000 1.117 8 L HN 0.441 nan 8.230 nan 0.000 0.456 9 L N 2.970 124.223 121.223 0.050 0.000 2.354 9 L HA 0.485 4.825 4.340 0.000 0.000 0.269 9 L C 0.011 176.889 176.870 0.012 0.000 1.005 9 L CA -0.663 54.193 54.840 0.027 0.000 0.819 9 L CB 1.886 43.956 42.059 0.018 0.000 1.311 9 L HN 0.732 nan 8.230 nan 0.000 0.423 10 N N 1.008 119.712 118.700 0.006 0.000 2.593 10 N HA 0.377 5.117 4.740 0.000 0.000 0.304 10 N C 1.068 176.576 175.510 -0.005 0.000 1.296 10 N CA -0.171 52.879 53.050 0.001 0.000 0.950 10 N CB 0.886 39.373 38.487 0.001 0.000 1.127 10 N HN 0.611 nan 8.380 nan 0.000 0.587 11 A N 0.450 123.267 122.820 -0.005 0.000 1.893 11 A HA -0.336 3.984 4.320 0.000 0.000 0.222 11 A C 2.027 179.608 177.584 -0.006 0.000 1.309 11 A CA 2.575 54.608 52.037 -0.006 0.000 0.681 11 A CB -1.375 17.623 19.000 -0.003 0.000 0.842 11 A HN 0.813 nan 8.150 nan 0.000 0.468 12 Q N -1.646 118.153 119.800 -0.002 0.000 2.444 12 Q HA 0.397 4.737 4.340 0.000 0.000 0.206 12 Q C 1.083 177.084 176.000 0.001 0.000 0.948 12 Q CA 0.801 56.605 55.803 0.001 0.000 0.946 12 Q CB 0.116 28.856 28.738 0.004 0.000 1.027 12 Q HN 1.264 nan 8.270 nan 0.000 0.513 13 G N -0.597 108.203 108.800 -0.001 0.000 2.131 13 G HA2 -0.191 3.769 3.960 0.000 0.000 0.201 13 G HA3 -0.191 3.769 3.960 0.000 0.000 0.201 13 G C -0.322 174.586 174.900 0.012 0.000 1.000 13 G CA -0.161 44.940 45.100 0.002 0.000 0.680 13 G HN 0.173 nan 8.290 nan 0.000 0.514 14 V N 2.168 122.089 119.914 0.012 0.000 2.398 14 V HA 0.550 4.670 4.120 0.000 0.000 0.286 14 V C -1.587 174.518 176.094 0.019 0.000 1.026 14 V CA -1.845 60.464 62.300 0.016 0.000 0.868 14 V CB 1.847 33.677 31.823 0.012 0.000 0.982 14 V HN 0.178 nan 8.190 nan 0.000 0.443 15 P HA 0.137 nan 4.420 nan 0.000 0.268 15 P C 0.438 177.748 177.300 0.017 0.000 1.205 15 P CA 0.190 63.307 63.100 0.028 0.000 0.771 15 P CB 0.843 32.563 31.700 0.035 0.000 0.858 16 T N -0.817 113.746 114.554 0.014 0.000 3.058 16 T HA 0.523 4.873 4.350 0.000 0.000 0.278 16 T C 0.567 175.265 174.700 -0.004 0.000 0.974 16 T CA 0.320 62.423 62.100 0.004 0.000 0.893 16 T CB -0.126 68.743 68.868 0.002 0.000 1.138 16 T HN 0.673 nan 8.240 nan 0.000 0.529 17 G N 0.931 109.730 108.800 -0.002 0.000 2.343 17 G HA2 0.425 4.385 3.960 0.000 0.000 0.289 17 G HA3 0.425 4.385 3.960 0.000 0.000 0.289 17 G C -1.068 173.822 174.900 -0.016 0.000 1.295 17 G CA -0.162 44.927 45.100 -0.019 0.000 0.869 17 G HN 0.882 nan 8.290 nan 0.000 0.522 18 T N -2.129 112.398 114.554 -0.046 0.000 2.916 18 T HA 0.819 5.169 4.350 0.000 0.000 0.292 18 T C -0.888 173.781 174.700 -0.053 0.000 1.055 18 T CA -0.745 61.326 62.100 -0.048 0.000 1.009 18 T CB 2.245 71.004 68.868 -0.181 0.000 1.118 18 T HN 1.281 nan 8.240 nan 0.000 0.497 19 L N 0.992 122.197 121.223 -0.031 0.000 2.464 19 L HA 0.494 4.834 4.340 0.000 0.000 0.266 19 L C -0.154 176.696 176.870 -0.033 0.000 0.965 19 L CA -0.761 54.044 54.840 -0.058 0.000 0.833 19 L CB 1.997 43.988 42.059 -0.114 0.000 1.296 19 L HN 0.843 nan 8.230 nan 0.000 0.405 20 E N 3.612 123.801 120.200 -0.018 0.000 2.568 20 E HA -0.142 4.208 4.350 0.000 0.000 0.262 20 E C 0.295 176.867 176.600 -0.048 0.000 0.961 20 E CA 0.506 56.910 56.400 0.008 0.000 0.945 20 E CB 1.206 30.917 29.700 0.019 0.000 0.924 20 E HN 0.656 nan 8.360 nan 0.000 0.467 21 K N 4.256 124.636 120.400 -0.034 0.000 2.001 21 K HA -0.227 4.093 4.320 0.000 0.000 0.208 21 K C 1.975 178.580 176.600 0.007 0.000 1.048 21 K CA 1.263 57.495 56.287 -0.093 0.000 0.932 21 K CB -0.357 32.093 32.500 -0.083 0.000 0.715 21 K HN 0.572 nan 8.250 nan 0.000 0.437 22 Y N 0.945 121.227 120.300 -0.031 0.000 2.097 22 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 22 Y C 2.049 177.937 175.900 -0.019 0.000 1.152 22 Y CA 1.838 59.941 58.100 0.006 0.000 1.136 22 Y CB -0.686 37.772 38.460 -0.004 0.000 0.975 22 Y HN 0.207 nan 8.280 nan 0.000 0.498 23 A N 0.287 123.117 122.820 0.017 0.000 2.032 23 A HA -0.198 4.122 4.320 0.000 0.000 0.221 23 A C 2.384 179.853 177.584 -0.192 0.000 1.165 23 A CA 2.003 53.990 52.037 -0.084 0.000 0.645 23 A CB -1.455 17.532 19.000 -0.022 0.000 0.807 23 A HN 0.630 nan 8.150 nan 0.000 0.453 24 A N -0.729 121.933 122.820 -0.264 0.000 1.898 24 A HA -0.033 4.287 4.320 0.000 0.000 0.216 24 A C 0.978 178.270 177.584 -0.487 0.000 1.181 24 A CA 0.950 52.728 52.037 -0.433 0.000 0.620 24 A CB -0.617 17.980 19.000 -0.673 0.000 0.819 24 A HN 0.649 nan 8.150 nan 0.000 0.442 25 H N 0.313 119.233 119.070 -0.251 0.000 2.911 25 H HA 0.420 4.976 4.556 0.000 0.000 0.273 25 H C 0.664 175.864 175.328 -0.213 0.000 1.157 25 H CA 0.500 56.436 56.048 -0.187 0.000 1.402 25 H CB 0.497 30.171 29.762 -0.145 0.000 1.463 25 H HN 0.527 nan 8.280 nan 0.000 0.475 26 T N -1.234 113.276 114.554 -0.073 0.000 2.572 26 T HA 0.544 4.894 4.350 0.000 0.000 0.274 26 T C 1.345 176.013 174.700 -0.054 0.000 0.949 26 T CA -0.314 61.730 62.100 -0.093 0.000 1.126 26 T CB 0.577 69.381 68.868 -0.106 0.000 1.478 26 T HN 0.310 nan 8.240 nan 0.000 0.492 27 A N 0.260 123.048 122.820 -0.054 0.000 2.206 27 A HA 0.243 4.563 4.320 0.000 0.000 0.211 27 A C 0.598 178.168 177.584 -0.024 0.000 1.158 27 A CA 1.301 53.316 52.037 -0.037 0.000 0.761 27 A CB -1.000 17.979 19.000 -0.035 0.000 0.801 27 A HN 0.886 nan 8.150 nan 0.000 0.473 28 D N -1.775 118.606 120.400 -0.031 0.000 2.908 28 D HA 0.191 4.831 4.640 0.000 0.000 0.361 28 D C -0.377 175.905 176.300 -0.030 0.000 1.416 28 D CA -0.333 53.653 54.000 -0.024 0.000 0.796 28 D CB -0.842 39.943 40.800 -0.026 0.000 1.185 28 D HN -0.069 nan 8.370 nan 0.000 0.451 29 T N 1.331 115.869 114.554 -0.026 0.000 2.867 29 T HA -0.060 4.290 4.350 0.000 0.000 0.290 29 T C 0.719 175.416 174.700 -0.005 0.000 1.025 29 T CA 0.123 62.202 62.100 -0.034 0.000 1.146 29 T CB 0.523 69.417 68.868 0.043 0.000 1.024 29 T HN 0.144 nan 8.240 nan 0.000 0.519 30 R N 1.450 121.937 120.500 -0.021 0.000 2.560 30 R HA 0.329 4.669 4.340 0.000 0.000 0.270 30 R C 0.146 176.518 176.300 0.121 0.000 1.074 30 R CA -1.065 55.046 56.100 0.018 0.000 1.140 30 R CB 0.461 30.754 30.300 -0.013 0.000 1.073 30 R HN 0.415 nan 8.270 nan 0.000 0.527 31 L N 3.954 125.212 121.223 0.058 0.000 2.513 31 L HA -0.012 4.328 4.340 0.000 0.000 0.272 31 L C -0.033 176.896 176.870 0.098 0.000 1.187 31 L CA 1.004 55.856 54.840 0.021 0.000 0.895 31 L CB -0.129 41.911 42.059 -0.031 0.000 1.147 31 L HN 0.621 nan 8.230 nan 0.000 0.483 32 H N 3.405 122.455 119.070 -0.033 0.000 2.990 32 H HA 0.369 4.925 4.556 -0.000 0.000 0.343 32 H C -1.417 173.938 175.328 0.045 0.000 1.270 32 H CA -1.394 54.659 56.048 0.009 0.000 1.118 32 H CB 0.945 30.712 29.762 0.008 0.000 1.861 32 H HN 0.537 nan 8.280 nan 0.000 0.544 33 L N 1.394 122.704 121.223 0.146 0.000 2.331 33 L HA 0.629 4.969 4.340 0.000 0.000 0.278 33 L C -0.242 176.723 176.870 0.159 0.000 1.106 33 L CA 0.348 55.253 54.840 0.108 0.000 0.824 33 L CB 0.156 42.302 42.059 0.145 0.000 1.142 33 L HN 0.934 nan 8.230 nan 0.000 0.443 34 A N 4.274 127.126 122.820 0.053 0.000 2.524 34 A HA 0.888 5.208 4.320 0.000 0.000 0.289 34 A C -1.328 176.342 177.584 0.144 0.000 1.248 34 A CA -0.359 51.663 52.037 -0.024 0.000 0.712 34 A CB 1.133 19.970 19.000 -0.272 0.000 1.312 34 A HN 0.825 nan 8.150 nan 0.000 0.441 35 F N -1.506 118.422 119.950 -0.037 0.000 2.643 35 F HA 0.858 5.385 4.527 0.000 0.000 0.314 35 F C -0.495 175.333 175.800 0.048 0.000 1.096 35 F CA -0.632 57.433 58.000 0.107 0.000 0.953 35 F CB 1.564 40.667 39.000 0.172 0.000 1.345 35 F HN 0.665 nan 8.300 nan 0.000 0.468 36 S N 1.298 117.123 115.700 0.207 0.000 2.538 36 S HA 0.746 5.216 4.470 0.000 0.000 0.288 36 S C -1.524 173.315 174.600 0.399 0.000 1.108 36 S CA -0.332 57.916 58.200 0.080 0.000 0.971 36 S CB 1.652 64.880 63.200 0.046 0.000 1.041 36 S HN 0.962 nan 8.310 nan 0.000 0.483 37 S N 2.783 118.642 115.700 0.264 0.000 2.536 37 S HA 0.734 5.204 4.470 0.000 0.000 0.287 37 S C -2.094 172.585 174.600 0.131 0.000 1.101 37 S CA -0.557 57.856 58.200 0.356 0.000 0.950 37 S CB 0.563 63.978 63.200 0.358 0.000 1.056 37 S HN 0.674 nan 8.310 nan 0.000 0.481 38 W N 4.425 125.755 121.300 0.050 0.000 2.417 38 W HA 0.613 5.273 4.660 0.001 0.000 0.315 38 W C -0.763 175.717 176.519 -0.064 0.000 1.045 38 W CA -0.589 56.724 57.345 -0.054 0.000 1.221 38 W CB 0.680 30.128 29.460 -0.020 0.000 1.309 38 W HN 0.326 nan 8.180 nan 0.000 0.453 39 L N 3.946 125.162 121.223 -0.010 0.000 2.329 39 L HA 0.648 4.988 4.340 0.000 0.000 0.279 39 L C -0.869 175.986 176.870 -0.024 0.000 1.014 39 L CA -0.926 53.963 54.840 0.083 0.000 0.814 39 L CB 1.056 43.169 42.059 0.090 0.000 1.257 39 L HN 0.181 nan 8.230 nan 0.000 0.424 40 F N 1.040 121.189 119.950 0.332 0.000 2.551 40 F HA 0.385 4.912 4.527 0.001 0.000 0.316 40 F C 0.333 176.304 175.800 0.286 0.000 1.089 40 F CA -1.007 57.223 58.000 0.382 0.000 0.915 40 F CB 1.603 40.817 39.000 0.356 0.000 1.186 40 F HN 0.504 nan 8.300 nan 0.000 0.456 41 N N 1.198 120.048 118.700 0.249 0.000 2.418 41 N HA 0.443 5.183 4.740 0.000 0.000 0.283 41 N C 0.867 176.387 175.510 0.017 0.000 1.267 41 N CA -0.120 52.879 53.050 -0.086 0.000 0.975 41 N CB 0.042 38.089 38.487 -0.733 0.000 1.167 41 N HN 0.616 nan 8.380 nan 0.000 0.581 42 A N 0.006 122.798 122.820 -0.047 0.000 1.917 42 A HA -0.218 4.102 4.320 0.000 0.000 0.219 42 A C 1.776 179.350 177.584 -0.017 0.000 1.182 42 A CA 1.619 53.646 52.037 -0.018 0.000 0.633 42 A CB -0.807 18.167 19.000 -0.042 0.000 0.819 42 A HN 0.741 nan 8.150 nan 0.000 0.448 43 K N -1.771 118.598 120.400 -0.053 0.000 2.504 43 K HA 0.124 4.444 4.320 0.000 0.000 0.195 43 K C 1.130 177.749 176.600 0.031 0.000 1.036 43 K CA 0.544 56.813 56.287 -0.030 0.000 0.984 43 K CB -0.176 32.285 32.500 -0.064 0.000 0.788 43 K HN 0.771 nan 8.250 nan 0.000 0.488 44 G N 1.513 110.372 108.800 0.099 0.000 2.157 44 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 44 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 44 G C -0.253 174.864 174.900 0.361 0.000 0.982 44 G CA -0.214 45.010 45.100 0.207 0.000 0.650 44 G HN 0.336 nan 8.290 nan 0.000 0.527 45 Q N -0.512 119.452 119.800 0.273 0.000 2.340 45 Q HA 0.614 4.954 4.340 0.000 0.000 0.249 45 Q C 0.233 176.509 176.000 0.461 0.000 0.957 45 Q CA -0.596 55.407 55.803 0.334 0.000 0.882 45 Q CB 1.626 30.519 28.738 0.259 0.000 1.235 45 Q HN 0.400 nan 8.270 nan 0.000 0.439 46 L N 2.768 124.160 121.223 0.281 0.000 2.326 46 L HA 0.302 4.642 4.340 0.000 0.000 0.278 46 L C -1.235 175.667 176.870 0.054 0.000 1.092 46 L CA -0.458 54.317 54.840 -0.108 0.000 0.810 46 L CB 0.791 42.721 42.059 -0.216 0.000 1.153 46 L HN 0.515 nan 8.230 nan 0.000 0.439 47 L N 6.302 127.416 121.223 -0.181 0.000 2.283 47 L HA 0.444 4.784 4.340 0.000 0.000 0.287 47 L C -0.654 176.013 176.870 -0.339 0.000 1.073 47 L CA 0.296 54.800 54.840 -0.559 0.000 0.822 47 L CB 0.825 42.367 42.059 -0.862 0.000 1.186 47 L HN 0.461 nan 8.230 nan 0.000 0.436 48 V N 4.139 123.928 119.914 -0.210 0.000 2.612 48 V HA 0.715 4.835 4.120 0.000 0.000 0.301 48 V C 0.327 176.476 176.094 0.090 0.000 1.046 48 V CA -0.233 62.021 62.300 -0.076 0.000 0.946 48 V CB 1.991 33.806 31.823 -0.012 0.000 1.003 48 V HN 0.921 nan 8.190 nan 0.000 0.459 49 T N 1.878 116.479 114.554 0.078 0.000 2.916 49 T HA 0.663 5.013 4.350 0.000 0.000 0.292 49 T C -0.681 173.897 174.700 -0.203 0.000 1.055 49 T CA -0.931 61.167 62.100 -0.003 0.000 1.009 49 T CB 1.995 70.794 68.868 -0.115 0.000 1.118 49 T HN 0.579 nan 8.240 nan 0.000 0.497 50 R N 0.852 121.005 120.500 -0.579 0.000 2.343 50 R HA 0.434 4.774 4.340 0.000 0.000 0.320 50 R C -0.103 175.947 176.300 -0.416 0.000 0.956 50 R CA -0.757 54.823 56.100 -0.866 0.000 0.836 50 R CB 0.859 30.194 30.300 -1.609 0.000 1.151 50 R HN 0.644 nan 8.270 nan 0.000 0.450 51 R N 2.043 122.392 120.500 -0.252 0.000 2.640 51 R HA 0.048 4.389 4.340 0.000 0.000 0.270 51 R C 0.179 176.411 176.300 -0.114 0.000 1.024 51 R CA 0.262 56.300 56.100 -0.104 0.000 1.085 51 R CB 0.551 30.868 30.300 0.028 0.000 0.963 51 R HN 0.608 nan 8.270 nan 0.000 0.426 52 A N 3.098 125.874 122.820 -0.074 0.000 2.406 52 A HA 0.046 4.366 4.320 0.000 0.000 0.243 52 A C 1.338 178.901 177.584 -0.035 0.000 1.082 52 A CA -0.292 51.706 52.037 -0.065 0.000 0.786 52 A CB 0.203 19.175 19.000 -0.047 0.000 1.029 52 A HN 0.854 nan 8.150 nan 0.000 0.495 53 L N 1.110 122.312 121.223 -0.036 0.000 2.362 53 L HA -0.134 4.206 4.340 0.000 0.000 0.219 53 L C 2.327 179.198 176.870 0.002 0.000 1.134 53 L CA 1.513 56.342 54.840 -0.017 0.000 0.807 53 L CB -0.326 41.721 42.059 -0.021 0.000 0.927 53 L HN 0.900 nan 8.230 nan 0.000 0.447 54 S N -2.357 113.346 115.700 0.005 0.000 2.548 54 S HA 0.073 4.543 4.470 0.000 0.000 0.215 54 S C 0.824 175.451 174.600 0.045 0.000 0.976 54 S CA -0.325 57.887 58.200 0.020 0.000 0.908 54 S CB -0.065 63.142 63.200 0.011 0.000 0.781 54 S HN 0.084 nan 8.310 nan 0.000 0.519 55 K N 2.247 122.677 120.400 0.049 0.000 2.448 55 K HA 0.117 4.437 4.320 0.000 0.000 0.278 55 K C 0.970 177.621 176.600 0.085 0.000 1.009 55 K CA 0.024 56.356 56.287 0.076 0.000 0.995 55 K CB 0.830 33.382 32.500 0.087 0.000 0.917 55 K HN 0.227 nan 8.250 nan 0.000 0.481 56 K N 1.596 122.057 120.400 0.100 0.000 2.155 56 K HA -0.048 4.272 4.320 0.000 0.000 0.203 56 K C 0.103 176.714 176.600 0.018 0.000 1.052 56 K CA 1.035 57.371 56.287 0.081 0.000 0.948 56 K CB 0.244 32.804 32.500 0.100 0.000 0.728 56 K HN 0.584 nan 8.250 nan 0.000 0.448 57 A N -0.184 122.671 122.820 0.058 0.000 2.342 57 A HA 0.456 4.776 4.320 0.000 0.000 0.323 57 A C -0.838 176.950 177.584 0.340 0.000 1.125 57 A CA -0.524 51.560 52.037 0.077 0.000 0.785 57 A CB 0.213 19.314 19.000 0.170 0.000 1.221 57 A HN 0.403 nan 8.150 nan 0.000 0.463 58 W N 0.945 122.326 121.300 0.133 0.000 6.905 58 W HA -0.124 4.536 4.660 0.000 0.000 0.419 58 W C -2.216 174.350 176.519 0.078 0.000 1.653 58 W CA 0.401 57.831 57.345 0.141 0.000 1.131 58 W CB -1.941 27.676 29.460 0.262 0.000 2.876 58 W HN 0.525 nan 8.180 nan 0.000 1.563 59 P HA 0.222 nan 4.420 nan 0.000 0.271 59 P C 0.980 178.312 177.300 0.054 0.000 1.216 59 P CA 1.536 64.688 63.100 0.088 0.000 0.776 59 P CB 0.936 32.661 31.700 0.041 0.000 0.881 60 G N 0.958 109.750 108.800 -0.014 0.000 2.153 60 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 60 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 60 G C -0.081 174.753 174.900 -0.110 0.000 0.994 60 G CA -0.059 44.991 45.100 -0.083 0.000 0.698 60 G HN 0.531 nan 8.290 nan 0.000 0.521 61 V N -0.074 119.805 119.914 -0.059 0.000 2.472 61 V HA 0.627 4.747 4.120 0.000 0.000 0.290 61 V C 0.498 176.508 176.094 -0.139 0.000 1.037 61 V CA -0.911 61.373 62.300 -0.027 0.000 0.908 61 V CB 1.185 33.084 31.823 0.126 0.000 0.985 61 V HN 0.303 nan 8.190 nan 0.000 0.454 62 W N 2.911 124.163 121.300 -0.078 0.000 2.218 62 W HA 0.553 5.212 4.660 -0.001 0.000 0.326 62 W C 0.706 177.162 176.519 -0.106 0.000 1.276 62 W CA 0.577 57.883 57.345 -0.065 0.000 1.210 62 W CB 1.167 30.607 29.460 -0.034 0.000 1.143 62 W HN 0.647 nan 8.180 nan 0.000 0.563 63 T N 1.363 115.979 114.554 0.102 0.000 2.665 63 T HA 0.263 4.613 4.350 0.000 0.000 0.303 63 T C -0.475 174.058 174.700 -0.279 0.000 1.334 63 T CA -0.898 61.087 62.100 -0.191 0.000 1.011 63 T CB 0.303 69.028 68.868 -0.239 0.000 1.573 63 T HN 0.501 nan 8.240 nan 0.000 0.492 64 N N 0.335 118.716 118.700 -0.532 0.000 2.322 64 N HA 0.328 5.068 4.740 0.000 0.000 0.270 64 N C 1.266 176.477 175.510 -0.500 0.000 1.286 64 N CA 0.007 52.553 53.050 -0.841 0.000 0.948 64 N CB 0.284 37.641 38.487 -1.884 0.000 1.164 64 N HN 0.369 nan 8.380 nan 0.000 0.551 65 S N -1.230 114.166 115.700 -0.507 0.000 2.348 65 S HA -0.077 4.393 4.470 0.000 0.000 0.221 65 S C 0.684 175.172 174.600 -0.186 0.000 1.033 65 S CA 0.896 58.922 58.200 -0.289 0.000 1.010 65 S CB -0.249 62.812 63.200 -0.232 0.000 0.891 65 S HN 0.510 nan 8.310 nan 0.000 0.442 66 V N 0.137 119.960 119.914 -0.150 0.000 2.891 66 V HA 0.543 4.663 4.120 0.000 0.000 0.304 66 V C -1.721 174.268 176.094 -0.175 0.000 1.171 66 V CA -0.917 61.330 62.300 -0.087 0.000 0.943 66 V CB 1.504 33.342 31.823 0.026 0.000 1.037 66 V HN 0.446 nan 8.190 nan 0.000 0.427 67 C N 4.398 123.511 119.300 -0.312 0.000 2.707 67 C HA 1.086 5.546 4.460 0.000 0.000 0.313 67 C C 0.660 175.138 174.990 -0.854 0.000 1.209 67 C CA 0.246 58.853 59.018 -0.684 0.000 1.635 67 C CB 1.051 28.446 27.740 -0.575 0.000 2.206 67 C HN 1.428 nan 8.230 nan 0.000 0.485 68 G N 0.124 108.054 108.800 -1.449 0.000 2.561 68 G HA2 0.604 4.564 3.960 0.000 0.000 0.310 68 G HA3 0.604 4.564 3.960 0.000 0.000 0.310 68 G C -2.270 172.286 174.900 -0.574 0.000 1.292 68 G CA -0.455 44.226 45.100 -0.699 0.000 0.811 68 G HN 0.722 nan 8.290 nan 0.000 0.482 69 H N 0.416 119.577 119.070 0.152 0.000 2.906 69 H HA 0.497 5.053 4.556 -0.000 0.000 0.324 69 H C -2.527 172.922 175.328 0.203 0.000 0.973 69 H CA -1.239 54.926 56.048 0.194 0.000 1.321 69 H CB 1.939 31.784 29.762 0.137 0.000 1.535 69 H HN 0.233 nan 8.280 nan 0.000 0.518 70 P HA -0.039 nan 4.420 nan 0.000 0.266 70 P C -0.214 177.151 177.300 0.109 0.000 1.195 70 P CA -0.021 63.176 63.100 0.161 0.000 0.768 70 P CB 0.843 32.626 31.700 0.139 0.000 0.838 71 Q N 1.294 121.114 119.800 0.033 0.000 2.207 71 Q HA 0.361 4.701 4.340 0.000 0.000 0.237 71 Q C -0.138 175.985 176.000 0.205 0.000 0.998 71 Q CA -1.168 54.636 55.803 0.001 0.000 0.951 71 Q CB 0.333 28.969 28.738 -0.170 0.000 1.213 71 Q HN 0.255 nan 8.270 nan 0.000 0.499 72 L N 0.878 122.387 121.223 0.477 0.000 2.514 72 L HA 0.096 4.436 4.340 0.000 0.000 0.280 72 L C 1.412 178.352 176.870 0.117 0.000 1.223 72 L CA 2.399 57.373 54.840 0.223 0.000 0.864 72 L CB -0.400 41.730 42.059 0.117 0.000 1.118 72 L HN 0.955 nan 8.230 nan 0.000 0.494 73 G N 2.242 111.084 108.800 0.070 0.000 2.220 73 G HA2 -0.326 3.634 3.960 0.000 0.000 0.269 73 G HA3 -0.326 3.634 3.960 0.000 0.000 0.269 73 G C 0.451 175.370 174.900 0.031 0.000 0.977 73 G CA 0.540 45.665 45.100 0.042 0.000 0.634 73 G HN 0.660 nan 8.290 nan 0.000 0.539 74 E N 1.142 121.364 120.200 0.036 0.000 2.216 74 E HA 0.546 4.896 4.350 0.000 0.000 0.279 74 E C 0.918 177.516 176.600 -0.003 0.000 0.997 74 E CA 0.043 56.446 56.400 0.006 0.000 0.817 74 E CB 0.736 30.436 29.700 -0.001 0.000 1.096 74 E HN 0.443 nan 8.360 nan 0.000 0.393 75 S N 2.757 118.440 115.700 -0.029 0.000 2.603 75 S HA 0.079 4.549 4.470 0.000 0.000 0.268 75 S C 0.755 175.296 174.600 -0.098 0.000 1.317 75 S CA -0.194 57.983 58.200 -0.038 0.000 1.012 75 S CB 0.958 64.135 63.200 -0.039 0.000 0.926 75 S HN 0.696 nan 8.310 nan 0.000 0.539 76 N N 1.148 119.799 118.700 -0.081 0.000 2.149 76 N HA -0.155 4.585 4.740 0.000 0.000 0.188 76 N C 1.374 176.573 175.510 -0.517 0.000 1.019 76 N CA 1.596 54.535 53.050 -0.185 0.000 0.857 76 N CB -0.205 38.310 38.487 0.048 0.000 0.997 76 N HN 0.701 nan 8.380 nan 0.000 0.426 77 E N 0.743 120.683 120.200 -0.433 0.000 2.106 77 E HA -0.116 4.234 4.350 0.000 0.000 0.192 77 E C 1.180 177.542 176.600 -0.397 0.000 0.984 77 E CA 0.845 56.936 56.400 -0.515 0.000 0.806 77 E CB -0.009 29.526 29.700 -0.275 0.000 0.750 77 E HN 0.285 nan 8.360 nan 0.000 0.458 78 D N -0.019 120.221 120.400 -0.267 0.000 2.219 78 D HA -0.042 4.598 4.640 0.000 0.000 0.205 78 D C 1.765 177.914 176.300 -0.252 0.000 0.970 78 D CA 1.155 55.035 54.000 -0.200 0.000 0.851 78 D CB -0.143 40.588 40.800 -0.117 0.000 0.943 78 D HN 0.194 nan 8.370 nan 0.000 0.488 79 A N 0.551 123.159 122.820 -0.355 0.000 1.898 79 A HA -0.119 4.201 4.320 0.000 0.000 0.216 79 A C 2.505 179.673 177.584 -0.694 0.000 1.181 79 A CA 0.988 52.783 52.037 -0.404 0.000 0.620 79 A CB -0.698 18.078 19.000 -0.374 0.000 0.819 79 A HN 0.123 nan 8.150 nan 0.000 0.442 80 V N 0.521 119.772 119.914 -1.106 0.000 2.252 80 V HA -0.331 3.789 4.120 0.000 0.000 0.249 80 V C 2.442 178.371 176.094 -0.276 0.000 1.056 80 V CA 2.260 64.047 62.300 -0.856 0.000 1.022 80 V CB -0.761 30.631 31.823 -0.719 0.000 0.641 80 V HN 0.587 nan 8.190 nan 0.000 0.445 81 I N -0.374 120.054 120.570 -0.238 0.000 2.127 81 I HA -0.303 3.868 4.170 0.000 0.000 0.241 81 I C 2.768 178.860 176.117 -0.042 0.000 1.075 81 I CA 2.182 63.419 61.300 -0.104 0.000 1.334 81 I CB -0.502 37.438 38.000 -0.099 0.000 1.040 81 I HN 0.270 nan 8.210 nan 0.000 0.405 82 R N 0.782 121.249 120.500 -0.056 0.000 2.083 82 R HA -0.183 4.157 4.340 0.000 0.000 0.237 82 R C 2.497 178.850 176.300 0.088 0.000 1.137 82 R CA 1.499 57.603 56.100 0.006 0.000 0.951 82 R CB -0.080 30.208 30.300 -0.019 0.000 0.851 82 R HN 0.118 nan 8.270 nan 0.000 0.434 83 R N 0.217 120.796 120.500 0.132 0.000 2.115 83 R HA -0.030 4.310 4.340 0.000 0.000 0.226 83 R C 2.274 178.684 176.300 0.182 0.000 1.100 83 R CA 1.014 57.261 56.100 0.245 0.000 0.980 83 R CB -1.240 29.304 30.300 0.406 0.000 0.875 83 R HN 0.376 nan 8.270 nan 0.000 0.445 84 C N 0.028 119.402 119.300 0.123 0.000 2.425 84 C HA -0.053 4.407 4.460 0.000 0.000 0.277 84 C C 2.624 177.646 174.990 0.054 0.000 1.280 84 C CA 0.609 59.671 59.018 0.073 0.000 1.744 84 C CB -0.682 27.091 27.740 0.056 0.000 1.989 84 C HN 0.460 nan 8.230 nan 0.000 0.491 85 R N -0.977 119.565 120.500 0.070 0.000 2.090 85 R HA -0.113 4.227 4.340 0.000 0.000 0.228 85 R C 2.197 178.553 176.300 0.093 0.000 1.110 85 R CA 1.512 57.652 56.100 0.066 0.000 0.973 85 R CB -0.464 29.875 30.300 0.066 0.000 0.869 85 R HN 0.659 nan 8.270 nan 0.000 0.440 86 Y N 1.724 122.029 120.300 0.008 0.000 2.220 86 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 86 Y C 1.635 177.532 175.900 -0.004 0.000 1.129 86 Y CA 1.401 59.505 58.100 0.006 0.000 1.161 86 Y CB 0.145 38.616 38.460 0.017 0.000 0.997 86 Y HN -0.003 nan 8.280 nan 0.000 0.522 87 E N -0.558 119.585 120.200 -0.095 0.000 2.170 87 E HA 0.025 4.376 4.350 0.000 0.000 0.191 87 E C 1.520 178.005 176.600 -0.191 0.000 0.981 87 E CA 1.028 57.295 56.400 -0.220 0.000 0.830 87 E CB 0.187 29.849 29.700 -0.064 0.000 0.775 87 E HN 0.447 nan 8.360 nan 0.000 0.470 88 L N -1.250 119.899 121.223 -0.124 0.000 2.920 88 L HA 0.307 4.647 4.340 0.000 0.000 0.257 88 L C 1.153 177.964 176.870 -0.099 0.000 1.150 88 L CA 0.190 54.947 54.840 -0.137 0.000 0.959 88 L CB 0.882 42.868 42.059 -0.123 0.000 1.321 88 L HN 0.214 nan 8.230 nan 0.000 0.555 89 G N 1.458 110.220 108.800 -0.063 0.000 2.168 89 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 89 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 89 G C -0.025 174.873 174.900 -0.002 0.000 0.997 89 G CA 0.570 45.653 45.100 -0.029 0.000 0.708 89 G HN 0.188 nan 8.290 nan 0.000 0.520 90 V N 0.146 120.064 119.914 0.007 0.000 2.581 90 V HA 0.675 4.795 4.120 0.000 0.000 0.303 90 V C -0.138 175.982 176.094 0.043 0.000 1.041 90 V CA -1.083 61.236 62.300 0.032 0.000 0.907 90 V CB 1.783 33.632 31.823 0.044 0.000 0.994 90 V HN 0.252 nan 8.190 nan 0.000 0.442 91 E N 5.454 125.683 120.200 0.049 0.000 2.343 91 E HA 0.495 4.845 4.350 0.000 0.000 0.269 91 E C -0.353 176.287 176.600 0.067 0.000 1.047 91 E CA -0.014 56.415 56.400 0.049 0.000 0.874 91 E CB 1.767 31.492 29.700 0.042 0.000 1.033 91 E HN 0.735 nan 8.360 nan 0.000 0.409 92 I N -2.651 117.957 120.570 0.063 0.000 3.074 92 I HA 0.514 4.684 4.170 0.000 0.000 0.310 92 I C 0.175 176.341 176.117 0.082 0.000 1.153 92 I CA -1.067 60.286 61.300 0.088 0.000 0.993 92 I CB 2.101 40.154 38.000 0.088 0.000 1.237 92 I HN 0.340 nan 8.210 nan 0.000 0.443 93 T N -0.135 114.488 114.554 0.115 0.000 2.816 93 T HA 0.469 4.819 4.350 0.000 0.000 0.282 93 T C -2.574 172.188 174.700 0.104 0.000 0.993 93 T CA -1.510 60.657 62.100 0.110 0.000 0.994 93 T CB 0.250 69.205 68.868 0.144 0.000 1.025 93 T HN 0.495 nan 8.240 nan 0.000 0.529 94 P HA 0.213 nan 4.420 nan 0.000 0.263 94 P C -2.400 174.971 177.300 0.118 0.000 1.195 94 P CA -0.783 62.362 63.100 0.075 0.000 0.762 94 P CB -0.639 31.102 31.700 0.069 0.000 0.799 95 P HA 0.079 nan 4.420 nan 0.000 0.271 95 P C -0.235 177.230 177.300 0.276 0.000 1.220 95 P CA 0.158 63.343 63.100 0.142 0.000 0.768 95 P CB 0.512 32.183 31.700 -0.048 0.000 0.848 96 E N 1.970 122.361 120.200 0.318 0.000 2.249 96 E HA 0.238 4.588 4.350 0.000 0.000 0.280 96 E C -0.536 176.232 176.600 0.280 0.000 1.016 96 E CA -0.613 55.965 56.400 0.296 0.000 0.830 96 E CB 0.717 30.609 29.700 0.321 0.000 1.081 96 E HN 0.263 nan 8.360 nan 0.000 0.395 97 S N 4.350 120.147 115.700 0.160 0.000 2.474 97 S HA 0.178 4.648 4.470 0.000 0.000 0.276 97 S C 0.813 175.362 174.600 -0.085 0.000 1.227 97 S CA -0.488 57.636 58.200 -0.126 0.000 1.050 97 S CB 0.048 63.190 63.200 -0.096 0.000 0.939 97 S HN 0.571 nan 8.310 nan 0.000 0.490 98 I N 2.402 122.888 120.570 -0.139 0.000 4.288 98 I HA 0.487 4.657 4.170 0.000 0.000 0.331 98 I C -0.489 175.631 176.117 0.005 0.000 1.322 98 I CA -0.331 60.934 61.300 -0.059 0.000 1.149 98 I CB 0.555 38.508 38.000 -0.078 0.000 1.112 98 I HN 0.582 nan 8.210 nan 0.000 0.403 99 Y N 3.773 123.968 120.300 -0.175 0.000 2.632 99 Y HA 0.405 4.955 4.550 0.000 0.000 0.291 99 Y C -2.658 173.202 175.900 -0.066 0.000 1.098 99 Y CA -2.912 55.131 58.100 -0.095 0.000 1.271 99 Y CB 0.512 38.916 38.460 -0.093 0.000 1.120 99 Y HN -0.053 nan 8.280 nan 0.000 0.574 100 P HA -0.053 nan 4.420 nan 0.000 0.225 100 P C 0.702 178.025 177.300 0.039 0.000 1.156 100 P CA 1.416 64.514 63.100 -0.004 0.000 0.787 100 P CB 0.327 32.032 31.700 0.008 0.000 0.802 101 D N -1.589 118.883 120.400 0.121 0.000 2.340 101 D HA -0.042 4.598 4.640 0.000 0.000 0.217 101 D C 0.245 176.541 176.300 -0.006 0.000 1.081 101 D CA -0.666 53.390 54.000 0.095 0.000 0.842 101 D CB -0.606 40.304 40.800 0.183 0.000 0.934 101 D HN 0.047 nan 8.370 nan 0.000 0.511 102 F N 3.076 122.751 119.950 -0.457 0.000 2.538 102 F HA 0.215 4.742 4.527 -0.000 0.000 0.371 102 F C 0.393 176.060 175.800 -0.222 0.000 1.087 102 F CA -0.379 57.211 58.000 -0.683 0.000 1.250 102 F CB 0.574 38.886 39.000 -1.147 0.000 1.110 102 F HN -0.113 nan 8.300 nan 0.000 0.570 103 R N 6.707 126.672 120.500 -0.893 0.000 2.604 103 R HA 0.562 4.903 4.340 0.000 0.000 0.281 103 R C -2.189 173.693 176.300 -0.697 0.000 1.020 103 R CA -0.682 55.037 56.100 -0.635 0.000 0.899 103 R CB 1.514 31.639 30.300 -0.293 0.000 1.205 103 R HN 0.775 nan 8.270 nan 0.000 0.450 104 Y N -0.192 119.713 120.300 -0.658 0.000 2.581 104 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 104 Y C -1.775 174.038 175.900 -0.145 0.000 1.108 104 Y CA -1.241 56.636 58.100 -0.371 0.000 1.033 104 Y CB 1.737 40.022 38.460 -0.293 0.000 1.318 104 Y HN 0.691 nan 8.280 nan 0.000 0.459 105 R N 2.557 122.984 120.500 -0.121 0.000 2.628 105 R HA 0.926 5.266 4.340 0.000 0.000 0.288 105 R C -1.876 174.519 176.300 0.159 0.000 0.980 105 R CA -0.843 55.193 56.100 -0.106 0.000 0.891 105 R CB 2.063 32.329 30.300 -0.057 0.000 1.188 105 R HN 1.200 nan 8.270 nan 0.000 0.450 106 A N 1.990 124.958 122.820 0.246 0.000 2.594 106 A HA 0.460 4.780 4.320 0.000 0.000 0.296 106 A C -1.326 176.523 177.584 0.442 0.000 1.061 106 A CA -0.671 51.630 52.037 0.440 0.000 0.689 106 A CB 1.977 21.392 19.000 0.692 0.000 1.280 106 A HN 0.571 nan 8.150 nan 0.000 0.406 107 T N 2.273 117.017 114.554 0.317 0.000 2.829 107 T HA 0.535 4.886 4.350 0.000 0.000 0.282 107 T C -0.210 174.495 174.700 0.008 0.000 0.990 107 T CA -0.304 61.867 62.100 0.118 0.000 1.028 107 T CB 1.117 70.022 68.868 0.061 0.000 0.951 107 T HN 0.808 nan 8.240 nan 0.000 0.460 108 D N 2.599 122.728 120.400 -0.452 0.000 2.432 108 D HA 0.234 4.874 4.640 0.000 0.000 0.258 108 D C -1.890 174.158 176.300 -0.421 0.000 1.146 108 D CA -2.167 51.256 54.000 -0.962 0.000 1.015 108 D CB 0.800 40.501 40.800 -1.833 0.000 1.107 108 D HN 0.098 nan 8.370 nan 0.000 0.529 109 P HA -0.052 nan 4.420 nan 0.000 0.221 109 P C 0.820 178.045 177.300 -0.124 0.000 1.145 109 P CA 1.327 64.344 63.100 -0.138 0.000 0.795 109 P CB 0.071 31.723 31.700 -0.080 0.000 0.775 110 S N -3.144 112.456 115.700 -0.166 0.000 2.539 110 S HA 0.450 4.920 4.470 0.000 0.000 0.221 110 S C 1.473 176.007 174.600 -0.112 0.000 0.987 110 S CA 0.213 58.345 58.200 -0.113 0.000 0.929 110 S CB -0.277 62.864 63.200 -0.098 0.000 0.832 110 S HN 0.253 nan 8.310 nan 0.000 0.492 111 G N 1.045 109.760 108.800 -0.143 0.000 2.159 111 G HA2 -0.193 3.767 3.960 0.000 0.000 0.227 111 G HA3 -0.193 3.767 3.960 0.000 0.000 0.227 111 G C -0.185 174.644 174.900 -0.119 0.000 0.986 111 G CA -0.240 44.796 45.100 -0.106 0.000 0.651 111 G HN 0.472 nan 8.290 nan 0.000 0.523 112 I N 1.275 121.736 120.570 -0.181 0.000 2.496 112 I HA 0.427 4.597 4.170 0.000 0.000 0.285 112 I C 0.828 176.866 176.117 -0.132 0.000 1.080 112 I CA -0.398 60.812 61.300 -0.150 0.000 1.404 112 I CB 1.529 39.429 38.000 -0.166 0.000 1.403 112 I HN -0.057 nan 8.210 nan 0.000 0.539 113 V N 5.959 125.867 119.914 -0.009 0.000 2.472 113 V HA 0.353 4.473 4.120 0.000 0.000 0.290 113 V C 0.184 176.400 176.094 0.204 0.000 1.037 113 V CA -0.726 61.623 62.300 0.081 0.000 0.908 113 V CB 1.445 33.304 31.823 0.059 0.000 0.985 113 V HN 0.578 nan 8.190 nan 0.000 0.454 114 E N 3.350 123.731 120.200 0.300 0.000 2.179 114 E HA 0.408 4.758 4.350 0.000 0.000 0.275 114 E C -0.931 175.638 176.600 -0.053 0.000 0.945 114 E CA -0.462 56.082 56.400 0.240 0.000 0.792 114 E CB 1.921 31.757 29.700 0.227 0.000 1.125 114 E HN 0.605 nan 8.360 nan 0.000 0.397 115 N N 2.728 121.363 118.700 -0.109 0.000 2.640 115 N HA 0.141 4.881 4.740 0.000 0.000 0.262 115 N C -1.646 173.594 175.510 -0.450 0.000 1.174 115 N CA -0.104 52.796 53.050 -0.250 0.000 0.791 115 N CB 0.667 39.114 38.487 -0.066 0.000 1.279 115 N HN 0.329 nan 8.380 nan 0.000 0.535 116 E N 0.738 120.573 120.200 -0.608 0.000 2.340 116 E HA 0.352 4.703 4.350 0.000 0.000 0.273 116 E C -0.837 175.540 176.600 -0.373 0.000 0.891 116 E CA -1.061 54.993 56.400 -0.578 0.000 0.757 116 E CB 2.597 31.962 29.700 -0.559 0.000 1.231 116 E HN 0.051 nan 8.360 nan 0.000 0.439 117 V N 1.841 121.606 119.914 -0.248 0.000 2.405 117 V HA 0.069 4.189 4.120 0.000 0.000 0.264 117 V C -0.349 175.706 176.094 -0.064 0.000 1.048 117 V CA -0.186 62.031 62.300 -0.139 0.000 0.966 117 V CB 0.619 32.400 31.823 -0.070 0.000 1.015 117 V HN 0.795 nan 8.190 nan 0.000 0.477 118 C N 9.342 128.632 119.300 -0.016 0.000 3.328 118 C HA 0.459 4.919 4.460 0.000 0.000 0.230 118 C C -2.319 172.787 174.990 0.193 0.000 1.232 118 C CA -2.066 57.029 59.018 0.129 0.000 1.431 118 C CB 0.349 28.237 27.740 0.248 0.000 1.818 118 C HN 0.708 nan 8.230 nan 0.000 0.484 119 P HA 0.136 nan 4.420 nan 0.000 0.267 119 P C -0.501 176.819 177.300 0.034 0.000 1.200 119 P CA 0.613 63.733 63.100 0.033 0.000 0.772 119 P CB 0.841 32.568 31.700 0.045 0.000 0.855 120 V N 3.739 123.533 119.914 -0.200 0.000 2.513 120 V HA 0.459 4.579 4.120 0.000 0.000 0.299 120 V C 0.089 175.951 176.094 -0.388 0.000 1.035 120 V CA -0.241 62.016 62.300 -0.072 0.000 0.889 120 V CB 0.659 32.492 31.823 0.017 0.000 0.988 120 V HN 0.367 nan 8.190 nan 0.000 0.440 121 F N 1.556 121.631 119.950 0.208 0.000 2.611 121 F HA 0.902 5.429 4.527 -0.000 0.000 0.324 121 F C 0.342 176.213 175.800 0.119 0.000 1.061 121 F CA -0.765 57.317 58.000 0.138 0.000 0.954 121 F CB 2.022 41.094 39.000 0.120 0.000 1.301 121 F HN 0.604 nan 8.300 nan 0.000 0.482 122 A N 0.638 123.546 122.820 0.146 0.000 2.454 122 A HA 1.000 5.320 4.320 0.000 0.000 0.302 122 A C -1.407 176.047 177.584 -0.217 0.000 1.079 122 A CA -0.328 51.615 52.037 -0.158 0.000 0.731 122 A CB 1.552 20.095 19.000 -0.762 0.000 1.299 122 A HN 1.330 nan 8.150 nan 0.000 0.413 123 A N 1.139 123.884 122.820 -0.125 0.000 2.599 123 A HA 0.814 5.135 4.320 0.000 0.000 0.290 123 A C -1.160 176.644 177.584 0.367 0.000 1.101 123 A CA -0.799 51.343 52.037 0.175 0.000 0.674 123 A CB 1.081 20.185 19.000 0.173 0.000 1.277 123 A HN 0.697 nan 8.150 nan 0.000 0.419 124 R N 1.078 121.832 120.500 0.422 0.000 2.368 124 R HA 0.532 4.872 4.340 0.000 0.000 0.302 124 R C -0.070 176.379 176.300 0.250 0.000 1.002 124 R CA -0.028 56.294 56.100 0.370 0.000 0.929 124 R CB 1.332 31.805 30.300 0.287 0.000 1.073 124 R HN 0.953 nan 8.270 nan 0.000 0.464 125 T N -1.728 112.972 114.554 0.243 0.000 2.910 125 T HA 0.186 4.536 4.350 0.000 0.000 0.293 125 T C 1.075 175.847 174.700 0.120 0.000 1.015 125 T CA -0.437 61.773 62.100 0.183 0.000 1.094 125 T CB 1.131 70.144 68.868 0.242 0.000 0.968 125 T HN 0.677 nan 8.240 nan 0.000 0.521 126 T N -2.107 112.503 114.554 0.092 0.000 3.111 126 T HA 0.395 4.745 4.350 0.000 0.000 0.284 126 T C 0.480 175.209 174.700 0.048 0.000 0.983 126 T CA 0.028 62.165 62.100 0.062 0.000 0.900 126 T CB -0.269 68.633 68.868 0.056 0.000 1.132 126 T HN 0.983 nan 8.240 nan 0.000 0.531 127 S N 0.369 116.105 115.700 0.059 0.000 2.651 127 S HA 0.844 5.314 4.470 0.000 0.000 0.279 127 S C -0.166 174.473 174.600 0.065 0.000 1.148 127 S CA -0.651 57.578 58.200 0.050 0.000 0.837 127 S CB 1.225 64.451 63.200 0.043 0.000 1.138 127 S HN 0.666 nan 8.310 nan 0.000 0.478 128 A N 0.971 123.826 122.820 0.057 0.000 2.466 128 A HA 0.519 4.839 4.320 0.000 0.000 0.238 128 A C 0.259 177.885 177.584 0.070 0.000 1.074 128 A CA -0.417 51.664 52.037 0.073 0.000 0.774 128 A CB -0.512 18.522 19.000 0.057 0.000 1.015 128 A HN 0.814 nan 8.150 nan 0.000 0.498 129 L N 1.083 122.352 121.223 0.076 0.000 2.417 129 L HA 0.269 4.609 4.340 0.000 0.000 0.268 129 L C 0.188 177.039 176.870 -0.030 0.000 1.158 129 L CA -0.178 54.653 54.840 -0.015 0.000 0.819 129 L CB 0.467 42.433 42.059 -0.154 0.000 1.112 129 L HN 0.626 nan 8.230 nan 0.000 0.458 130 Q N 3.509 123.274 119.800 -0.059 0.000 2.932 130 Q HA 0.370 4.710 4.340 0.000 0.000 0.248 130 Q C -0.582 175.361 176.000 -0.095 0.000 0.982 130 Q CA -0.575 55.197 55.803 -0.052 0.000 0.730 130 Q CB 1.567 30.288 28.738 -0.029 0.000 1.249 130 Q HN 0.435 nan 8.270 nan 0.000 0.476 131 I N 1.718 122.215 120.570 -0.122 0.000 2.815 131 I HA -0.073 4.097 4.170 0.000 0.000 0.291 131 I C 0.914 176.956 176.117 -0.125 0.000 1.209 131 I CA 0.350 61.561 61.300 -0.149 0.000 1.431 131 I CB 0.088 38.015 38.000 -0.122 0.000 1.351 131 I HN 0.330 nan 8.210 nan 0.000 0.585 132 N N 5.541 124.138 118.700 -0.172 0.000 2.485 132 N HA 0.102 4.842 4.740 0.000 0.000 0.243 132 N C 0.406 175.820 175.510 -0.160 0.000 0.987 132 N CA -0.305 52.623 53.050 -0.203 0.000 0.940 132 N CB 0.775 39.034 38.487 -0.379 0.000 1.122 132 N HN 0.307 nan 8.380 nan 0.000 0.509 133 D N 1.505 121.842 120.400 -0.105 0.000 2.264 133 D HA -0.111 4.529 4.640 0.000 0.000 0.208 133 D C 0.395 176.652 176.300 -0.072 0.000 0.966 133 D CA 0.917 54.873 54.000 -0.074 0.000 0.864 133 D CB 0.308 41.080 40.800 -0.046 0.000 0.933 133 D HN 0.618 nan 8.370 nan 0.000 0.499 134 D N 0.560 120.910 120.400 -0.082 0.000 2.348 134 D HA -0.079 4.561 4.640 0.000 0.000 0.216 134 D C 1.435 177.705 176.300 -0.050 0.000 0.970 134 D CA 0.670 54.639 54.000 -0.050 0.000 0.889 134 D CB 0.362 41.149 40.800 -0.021 0.000 0.912 134 D HN 0.352 nan 8.370 nan 0.000 0.524 135 E N -0.178 119.963 120.200 -0.098 0.000 2.414 135 E HA 0.126 4.476 4.350 0.000 0.000 0.208 135 E C 0.212 176.762 176.600 -0.082 0.000 0.820 135 E CA 0.219 56.575 56.400 -0.073 0.000 1.143 135 E CB 1.920 31.554 29.700 -0.110 0.000 1.150 135 E HN -0.016 nan 8.360 nan 0.000 0.540 136 V N 3.133 122.982 119.914 -0.108 0.000 2.577 136 V HA 0.217 4.337 4.120 0.000 0.000 0.303 136 V C 0.676 176.707 176.094 -0.104 0.000 1.042 136 V CA -0.299 61.931 62.300 -0.117 0.000 0.872 136 V CB 1.710 33.457 31.823 -0.126 0.000 0.998 136 V HN 0.187 nan 8.190 nan 0.000 0.423 137 M N 0.503 120.019 119.600 -0.140 0.000 2.337 137 M HA 0.570 5.051 4.480 0.000 0.000 0.256 137 M C -0.165 176.068 176.300 -0.113 0.000 1.075 137 M CA 0.626 55.855 55.300 -0.119 0.000 1.024 137 M CB 0.771 33.288 32.600 -0.139 0.000 1.429 137 M HN 0.546 nan 8.290 nan 0.000 0.497 138 D N 0.104 120.419 120.400 -0.142 0.000 2.728 138 D HA 0.368 5.008 4.640 0.000 0.000 0.249 138 D C -2.007 174.286 176.300 -0.011 0.000 1.225 138 D CA -0.234 53.709 54.000 -0.095 0.000 0.748 138 D CB 1.566 42.253 40.800 -0.187 0.000 1.326 138 D HN 0.300 nan 8.370 nan 0.000 0.426 139 Y N -0.276 120.045 120.300 0.035 0.000 2.689 139 Y HA 0.752 5.303 4.550 0.000 0.000 0.333 139 Y C -1.805 174.163 175.900 0.114 0.000 1.208 139 Y CA -0.813 57.326 58.100 0.064 0.000 1.055 139 Y CB 1.268 39.633 38.460 -0.158 0.000 1.304 139 Y HN 0.239 nan 8.280 nan 0.000 0.455 140 Q N 0.931 120.762 119.800 0.051 0.000 2.320 140 Q HA 0.393 4.733 4.340 0.000 0.000 0.272 140 Q C -2.420 173.525 176.000 -0.091 0.000 1.023 140 Q CA -0.633 55.109 55.803 -0.102 0.000 0.855 140 Q CB 1.836 30.507 28.738 -0.112 0.000 1.367 140 Q HN 0.785 nan 8.270 nan 0.000 0.406 141 W N 3.171 124.532 121.300 0.102 0.000 2.322 141 W HA 0.591 5.251 4.660 0.000 0.000 0.307 141 W C -0.421 176.116 176.519 0.030 0.000 1.220 141 W CA -0.252 57.145 57.345 0.086 0.000 1.210 141 W CB 0.933 30.456 29.460 0.105 0.000 1.223 141 W HN 0.512 nan 8.180 nan 0.000 0.511 142 C N 1.938 121.401 119.300 0.271 0.000 3.080 142 C HA 0.364 4.824 4.460 0.000 0.000 0.307 142 C C -0.467 174.613 174.990 0.150 0.000 1.311 142 C CA -1.062 58.039 59.018 0.139 0.000 1.533 142 C CB 1.694 29.458 27.740 0.039 0.000 1.970 142 C HN 0.429 nan 8.230 nan 0.000 0.467 143 D N 1.278 121.737 120.400 0.098 0.000 2.308 143 D HA 0.220 4.860 4.640 0.000 0.000 0.251 143 D C 0.825 177.167 176.300 0.070 0.000 1.127 143 D CA -0.291 53.765 54.000 0.094 0.000 0.876 143 D CB 0.991 41.828 40.800 0.062 0.000 1.176 143 D HN 0.471 nan 8.370 nan 0.000 0.446 144 L N 3.664 124.958 121.223 0.118 0.000 2.043 144 L HA -0.212 4.129 4.340 0.000 0.000 0.212 144 L C 1.980 178.826 176.870 -0.040 0.000 1.075 144 L CA 2.043 56.941 54.840 0.097 0.000 0.752 144 L CB -0.559 41.620 42.059 0.199 0.000 0.891 144 L HN 0.494 nan 8.230 nan 0.000 0.432 145 A N -0.973 121.800 122.820 -0.079 0.000 1.933 145 A HA -0.224 4.096 4.320 0.000 0.000 0.218 145 A C 2.000 179.361 177.584 -0.372 0.000 1.175 145 A CA 1.883 53.765 52.037 -0.259 0.000 0.628 145 A CB -0.788 18.103 19.000 -0.183 0.000 0.814 145 A HN 0.542 nan 8.150 nan 0.000 0.444 146 D N -0.249 120.077 120.400 -0.124 0.000 2.097 146 D HA -0.101 4.539 4.640 0.000 0.000 0.195 146 D C 2.129 178.382 176.300 -0.078 0.000 0.989 146 D CA 1.502 55.483 54.000 -0.031 0.000 0.827 146 D CB -0.490 40.316 40.800 0.009 0.000 0.966 146 D HN 0.209 nan 8.370 nan 0.000 0.456 147 V N 1.270 121.122 119.914 -0.105 0.000 2.287 147 V HA -0.228 3.892 4.120 0.000 0.000 0.248 147 V C 2.667 178.627 176.094 -0.222 0.000 1.053 147 V CA 1.212 63.415 62.300 -0.162 0.000 1.027 147 V CB -0.540 31.215 31.823 -0.113 0.000 0.646 147 V HN 0.209 nan 8.190 nan 0.000 0.447 148 L N -0.795 120.300 121.223 -0.213 0.000 2.083 148 L HA -0.206 4.134 4.340 0.000 0.000 0.209 148 L C 2.478 179.249 176.870 -0.165 0.000 1.083 148 L CA 1.877 56.583 54.840 -0.223 0.000 0.752 148 L CB -0.864 41.050 42.059 -0.242 0.000 0.899 148 L HN 0.453 nan 8.230 nan 0.000 0.433 149 H N -0.797 118.222 119.070 -0.086 0.000 2.389 149 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 149 H C 2.336 177.617 175.328 -0.077 0.000 1.081 149 H CA 0.675 56.683 56.048 -0.067 0.000 1.345 149 H CB -0.103 29.633 29.762 -0.045 0.000 1.393 149 H HN 0.369 nan 8.280 nan 0.000 0.520 150 G N 0.736 109.544 108.800 0.014 0.000 2.418 150 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 150 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 150 G C 1.631 176.516 174.900 -0.026 0.000 1.158 150 G CA 0.825 45.930 45.100 0.010 0.000 0.771 150 G HN 0.303 nan 8.290 nan 0.000 0.545 151 I N 0.720 121.124 120.570 -0.276 0.000 2.394 151 I HA -0.122 4.048 4.170 0.000 0.000 0.251 151 I C 2.379 178.439 176.117 -0.095 0.000 1.136 151 I CA 1.454 62.570 61.300 -0.307 0.000 1.425 151 I CB -0.105 37.631 38.000 -0.439 0.000 1.079 151 I HN 0.187 nan 8.210 nan 0.000 0.425 152 D N 0.754 121.121 120.400 -0.055 0.000 2.117 152 D HA -0.148 4.492 4.640 0.000 0.000 0.198 152 D C 2.168 178.473 176.300 0.008 0.000 0.982 152 D CA 1.413 55.409 54.000 -0.006 0.000 0.828 152 D CB 0.142 40.960 40.800 0.030 0.000 0.967 152 D HN 0.283 nan 8.370 nan 0.000 0.464 153 A N -0.646 122.176 122.820 0.003 0.000 1.854 153 A HA 0.049 4.369 4.320 0.000 0.000 0.214 153 A C 1.502 179.061 177.584 -0.042 0.000 1.192 153 A CA 1.772 53.811 52.037 0.002 0.000 0.611 153 A CB -0.396 18.602 19.000 -0.002 0.000 0.832 153 A HN 0.382 nan 8.150 nan 0.000 0.442 154 T N -3.922 110.518 114.554 -0.191 0.000 3.542 154 T HA 0.422 4.773 4.350 0.000 0.000 0.276 154 T C -2.131 172.133 174.700 -0.726 0.000 1.412 154 T CA -1.050 60.618 62.100 -0.720 0.000 1.664 154 T CB 1.370 69.590 68.868 -1.080 0.000 0.863 154 T HN 0.163 nan 8.240 nan 0.000 0.661 155 P HA -0.080 nan 4.420 nan 0.000 0.219 155 P C 1.578 178.874 177.300 -0.006 0.000 1.146 155 P CA 0.882 63.973 63.100 -0.016 0.000 0.808 155 P CB -0.223 31.510 31.700 0.055 0.000 0.779 156 W N -0.486 120.870 121.300 0.093 0.000 2.825 156 W HA 0.340 5.000 4.660 -0.001 0.000 0.243 156 W C 1.209 177.696 176.519 -0.053 0.000 1.293 156 W CA 0.409 57.776 57.345 0.036 0.000 1.403 156 W CB -1.484 27.993 29.460 0.028 0.000 1.134 156 W HN -0.064 nan 8.180 nan 0.000 0.666 157 A N 0.001 122.552 122.820 -0.449 0.000 2.251 157 A HA 0.298 4.618 4.320 0.000 0.000 0.209 157 A C -0.041 177.031 177.584 -0.853 0.000 1.187 157 A CA 0.260 51.891 52.037 -0.678 0.000 0.823 157 A CB -0.555 17.708 19.000 -1.229 0.000 0.846 157 A HN 0.139 nan 8.150 nan 0.000 0.486 158 F N -0.927 118.957 119.950 -0.109 0.000 2.631 158 F HA 0.467 4.995 4.527 0.001 0.000 0.328 158 F C 0.927 176.566 175.800 -0.269 0.000 1.067 158 F CA -0.815 57.090 58.000 -0.158 0.000 0.969 158 F CB 1.090 39.959 39.000 -0.219 0.000 1.332 158 F HN -0.010 nan 8.300 nan 0.000 0.490 159 S N 0.593 116.093 115.700 -0.334 0.000 2.568 159 S HA 0.133 4.603 4.470 0.000 0.000 0.282 159 S C -2.175 171.982 174.600 -0.739 0.000 1.338 159 S CA -0.740 56.908 58.200 -0.920 0.000 1.045 159 S CB 0.893 62.819 63.200 -2.124 0.000 0.873 159 S HN 0.396 nan 8.310 nan 0.000 0.516 160 P HA -0.016 nan 4.420 nan 0.000 0.218 160 P C 1.245 178.399 177.300 -0.243 0.000 1.149 160 P CA 1.131 64.107 63.100 -0.208 0.000 0.817 160 P CB -0.136 31.587 31.700 0.038 0.000 0.785 161 W N -0.982 120.092 121.300 -0.377 0.000 2.436 161 W HA 0.049 4.709 4.660 -0.000 0.000 0.284 161 W C 2.111 178.441 176.519 -0.315 0.000 1.225 161 W CA 0.482 57.554 57.345 -0.454 0.000 1.271 161 W CB -1.559 27.402 29.460 -0.831 0.000 1.114 161 W HN -0.179 nan 8.180 nan 0.000 0.559 162 M N 1.166 120.298 119.600 -0.781 0.000 2.108 162 M HA -0.203 4.277 4.480 0.000 0.000 0.261 162 M C 1.668 177.897 176.300 -0.118 0.000 1.066 162 M CA 2.256 57.328 55.300 -0.378 0.000 1.107 162 M CB -0.380 31.885 32.600 -0.559 0.000 1.356 162 M HN 0.025 nan 8.290 nan 0.000 0.406 163 V N 0.753 120.555 119.914 -0.186 0.000 2.427 163 V HA -0.271 3.849 4.120 0.000 0.000 0.248 163 V C 2.363 178.435 176.094 -0.037 0.000 1.051 163 V CA 1.875 64.118 62.300 -0.095 0.000 1.048 163 V CB -0.625 31.162 31.823 -0.061 0.000 0.666 163 V HN 0.560 nan 8.190 nan 0.000 0.456 164 M N -0.701 118.890 119.600 -0.014 0.000 2.175 164 M HA -0.220 4.260 4.480 0.000 0.000 0.264 164 M C 2.333 178.636 176.300 0.004 0.000 1.063 164 M CA 1.835 57.174 55.300 0.065 0.000 1.119 164 M CB -0.410 32.329 32.600 0.232 0.000 1.377 164 M HN 0.351 nan 8.290 nan 0.000 0.415 165 Q N 0.018 119.735 119.800 -0.138 0.000 2.079 165 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 165 Q C 2.258 178.184 176.000 -0.124 0.000 0.974 165 Q CA 1.569 57.304 55.803 -0.114 0.000 0.840 165 Q CB -0.306 28.386 28.738 -0.077 0.000 0.898 165 Q HN 0.582 nan 8.270 nan 0.000 0.430 166 A N 1.023 123.780 122.820 -0.106 0.000 2.015 166 A HA -0.129 4.191 4.320 0.000 0.000 0.219 166 A C 2.146 179.620 177.584 -0.183 0.000 1.163 166 A CA 1.654 53.548 52.037 -0.238 0.000 0.646 166 A CB -0.630 18.294 19.000 -0.127 0.000 0.806 166 A HN 0.486 nan 8.150 nan 0.000 0.448 167 T N -2.043 112.445 114.554 -0.109 0.000 3.129 167 T HA 0.060 4.410 4.350 0.000 0.000 0.251 167 T C 0.550 175.186 174.700 -0.107 0.000 1.117 167 T CA -0.032 62.013 62.100 -0.091 0.000 1.034 167 T CB -0.572 68.271 68.868 -0.042 0.000 0.968 167 T HN 0.421 nan 8.240 nan 0.000 0.526 168 N N 2.074 120.680 118.700 -0.155 0.000 2.442 168 N HA 0.039 4.779 4.740 0.000 0.000 0.265 168 N C 1.379 176.732 175.510 -0.262 0.000 1.138 168 N CA -0.320 52.577 53.050 -0.256 0.000 0.956 168 N CB 1.011 39.176 38.487 -0.536 0.000 1.067 168 N HN 0.476 nan 8.380 nan 0.000 0.474 169 R N 3.506 123.883 120.500 -0.205 0.000 2.083 169 R HA -0.173 4.167 4.340 0.000 0.000 0.237 169 R C 1.039 177.228 176.300 -0.185 0.000 1.137 169 R CA 1.495 57.497 56.100 -0.164 0.000 0.951 169 R CB -0.284 29.944 30.300 -0.119 0.000 0.851 169 R HN 0.486 nan 8.270 nan 0.000 0.434 170 E N 1.418 121.484 120.200 -0.223 0.000 2.047 170 E HA -0.061 4.289 4.350 0.000 0.000 0.191 170 E C 2.202 178.671 176.600 -0.219 0.000 0.987 170 E CA 1.547 57.828 56.400 -0.198 0.000 0.799 170 E CB -0.355 29.227 29.700 -0.196 0.000 0.752 170 E HN 0.472 nan 8.360 nan 0.000 0.449 171 A N 1.132 123.764 122.820 -0.314 0.000 1.902 171 A HA -0.223 4.097 4.320 0.000 0.000 0.217 171 A C 2.169 179.581 177.584 -0.286 0.000 1.181 171 A CA 1.827 53.695 52.037 -0.281 0.000 0.623 171 A CB -0.533 18.289 19.000 -0.297 0.000 0.818 171 A HN 0.160 nan 8.150 nan 0.000 0.443 172 R N -0.150 120.181 120.500 -0.280 0.000 2.120 172 R HA -0.137 4.204 4.340 0.000 0.000 0.234 172 R C 2.018 178.210 176.300 -0.180 0.000 1.123 172 R CA 1.789 57.737 56.100 -0.254 0.000 0.975 172 R CB -0.241 29.932 30.300 -0.211 0.000 0.866 172 R HN 0.496 nan 8.270 nan 0.000 0.446 173 K N -0.334 119.977 120.400 -0.149 0.000 2.097 173 K HA -0.072 4.248 4.320 0.000 0.000 0.205 173 K C 2.162 178.711 176.600 -0.085 0.000 1.050 173 K CA 0.979 57.203 56.287 -0.106 0.000 0.938 173 K CB 0.085 32.529 32.500 -0.093 0.000 0.718 173 K HN 0.097 nan 8.250 nan 0.000 0.442 174 R N 0.821 121.270 120.500 -0.085 0.000 2.090 174 R HA -0.020 4.320 4.340 0.000 0.000 0.228 174 R C 2.285 178.593 176.300 0.012 0.000 1.110 174 R CA 0.864 56.958 56.100 -0.009 0.000 0.973 174 R CB -0.842 29.457 30.300 -0.002 0.000 0.869 174 R HN 0.235 nan 8.270 nan 0.000 0.440 175 L N 0.658 121.816 121.223 -0.107 0.000 2.042 175 L HA -0.183 4.157 4.340 0.000 0.000 0.210 175 L C 2.281 179.093 176.870 -0.097 0.000 1.076 175 L CA 1.516 56.304 54.840 -0.086 0.000 0.749 175 L CB -0.568 41.394 42.059 -0.162 0.000 0.893 175 L HN 0.123 nan 8.230 nan 0.000 0.432 176 S N 0.169 115.820 115.700 -0.082 0.000 2.382 176 S HA -0.171 4.299 4.470 0.000 0.000 0.228 176 S C 2.206 176.741 174.600 -0.109 0.000 1.027 176 S CA 1.147 59.300 58.200 -0.078 0.000 0.991 176 S CB -0.372 62.784 63.200 -0.073 0.000 0.823 176 S HN 0.505 nan 8.310 nan 0.000 0.469 177 A N 0.705 123.465 122.820 -0.099 0.000 2.019 177 A HA -0.006 4.314 4.320 0.000 0.000 0.219 177 A C 1.599 179.010 177.584 -0.289 0.000 1.164 177 A CA 1.112 53.052 52.037 -0.162 0.000 0.644 177 A CB -0.765 18.144 19.000 -0.152 0.000 0.805 177 A HN 0.477 nan 8.150 nan 0.000 0.449 178 F N 0.607 120.256 119.950 -0.501 0.000 2.802 178 F HA -0.010 4.517 4.527 0.000 0.000 0.300 178 F C 2.416 177.834 175.800 -0.636 0.000 1.168 178 F CA 1.346 58.900 58.000 -0.745 0.000 1.433 178 F CB -0.189 37.924 39.000 -1.478 0.000 1.115 178 F HN 0.342 nan 8.300 nan 0.000 0.582 179 T N -3.015 111.389 114.554 -0.249 0.000 3.100 179 T HA -0.049 4.301 4.350 0.000 0.000 0.253 179 T C 0.927 175.604 174.700 -0.038 0.000 1.118 179 T CA -0.180 61.897 62.100 -0.039 0.000 1.058 179 T CB -0.272 68.611 68.868 0.026 0.000 0.953 179 T HN 0.276 nan 8.240 nan 0.000 0.515 180 Q N 1.138 120.875 119.800 -0.105 0.000 2.361 180 Q HA 0.228 4.568 4.340 0.000 0.000 0.276 180 Q C -0.388 175.576 176.000 -0.060 0.000 1.022 180 Q CA -0.402 55.349 55.803 -0.087 0.000 0.898 180 Q CB 0.486 29.147 28.738 -0.128 0.000 1.246 180 Q HN 0.571 nan 8.270 nan 0.000 0.410 181 L N 4.350 125.549 121.223 -0.040 0.000 2.410 181 L HA 0.205 4.545 4.340 0.000 0.000 0.273 181 L C -0.717 176.127 176.870 -0.043 0.000 1.152 181 L CA 0.469 55.290 54.840 -0.031 0.000 0.855 181 L CB 0.297 42.341 42.059 -0.024 0.000 1.129 181 L HN 0.526 nan 8.230 nan 0.000 0.463 182 K N 6.152 126.529 120.400 -0.038 0.000 2.579 182 K HA 0.376 4.696 4.320 0.000 0.000 0.250 182 K C -0.838 175.745 176.600 -0.028 0.000 0.952 182 K CA -0.625 55.636 56.287 -0.043 0.000 0.857 182 K CB 1.588 34.054 32.500 -0.057 0.000 1.123 182 K HN 0.617 nan 8.250 nan 0.000 0.433 183 L N 0.000 121.207 121.223 -0.027 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502