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 1pdv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 S N 0.697 116.394 115.700 -0.005 0.000 2.554 3 S HA 0.526 4.997 4.470 0.001 0.000 0.278 3 S C 0.071 174.672 174.600 0.001 0.000 1.242 3 S CA -0.438 57.762 58.200 -0.001 0.000 1.051 3 S CB 1.076 64.278 63.200 0.003 0.000 0.986 3 S HN 0.583 nan 8.310 nan 0.000 0.502 4 K N 1.998 122.401 120.400 0.005 0.000 2.276 4 K HA 0.282 4.602 4.320 0.001 0.000 0.259 4 K C 0.162 176.779 176.600 0.030 0.000 1.001 4 K CA 0.314 56.608 56.287 0.011 0.000 0.927 4 K CB 0.351 32.857 32.500 0.010 0.000 0.969 4 K HN 0.467 nan 8.250 nan 0.000 0.490 5 R N 0.569 121.103 120.500 0.055 0.000 2.686 5 R HA 0.704 5.045 4.340 0.001 0.000 0.286 5 R C -1.202 175.227 176.300 0.215 0.000 0.969 5 R CA -1.064 55.112 56.100 0.128 0.000 0.898 5 R CB 2.153 32.516 30.300 0.104 0.000 1.183 5 R HN 0.613 nan 8.270 nan 0.000 0.456 6 A N 2.698 125.633 122.820 0.192 0.000 2.355 6 A HA 0.568 4.889 4.320 0.001 0.000 0.317 6 A C -1.459 176.062 177.584 -0.106 0.000 1.094 6 A CA -0.652 51.427 52.037 0.071 0.000 0.764 6 A CB 1.371 20.370 19.000 -0.001 0.000 1.230 6 A HN 0.525 nan 8.150 nan 0.000 0.448 7 L N 3.287 124.292 121.223 -0.362 0.000 2.305 7 L HA 0.679 5.020 4.340 0.001 0.000 0.284 7 L C -1.116 175.588 176.870 -0.278 0.000 1.013 7 L CA -0.228 54.242 54.840 -0.617 0.000 0.819 7 L CB 1.602 42.991 42.059 -1.117 0.000 1.227 7 L HN 0.384 nan 8.230 nan 0.000 0.417 8 V N 6.994 126.794 119.914 -0.190 0.000 2.357 8 V HA 0.411 4.531 4.120 0.001 0.000 0.284 8 V C 0.224 176.266 176.094 -0.087 0.000 1.018 8 V CA -0.448 61.794 62.300 -0.097 0.000 0.841 8 V CB 1.350 33.138 31.823 -0.057 0.000 0.991 8 V HN 0.597 nan 8.190 nan 0.000 0.437 9 I N 6.057 126.589 120.570 -0.063 0.000 2.301 9 I HA 0.264 4.434 4.170 0.001 0.000 0.292 9 I C -0.397 175.705 176.117 -0.024 0.000 1.046 9 I CA -0.342 60.931 61.300 -0.046 0.000 1.282 9 I CB 1.147 39.127 38.000 -0.033 0.000 1.409 9 I HN 0.390 nan 8.210 nan 0.000 0.484 10 L N 7.923 129.132 121.223 -0.024 0.000 2.265 10 L HA 0.741 5.081 4.340 0.001 0.000 0.289 10 L C -0.078 176.786 176.870 -0.011 0.000 1.033 10 L CA 0.044 54.874 54.840 -0.016 0.000 0.814 10 L CB 0.907 42.956 42.059 -0.017 0.000 1.203 10 L HN 0.662 nan 8.230 nan 0.000 0.423 11 A N 4.727 127.542 122.820 -0.008 0.000 2.386 11 A HA 0.553 4.874 4.320 0.001 0.000 0.308 11 A C -0.673 176.906 177.584 -0.008 0.000 1.128 11 A CA -0.880 51.154 52.037 -0.005 0.000 0.789 11 A CB 0.845 19.845 19.000 0.001 0.000 1.325 11 A HN 0.682 nan 8.150 nan 0.000 0.437 12 K N 0.055 120.452 120.400 -0.006 0.000 2.484 12 K HA 0.342 4.663 4.320 0.001 0.000 0.280 12 K C 1.074 177.667 176.600 -0.011 0.000 1.013 12 K CA 1.420 57.702 56.287 -0.008 0.000 1.029 12 K CB -0.040 32.457 32.500 -0.006 0.000 0.902 12 K HN 1.818 nan 8.250 nan 0.000 0.481 13 G N 1.820 110.611 108.800 -0.015 0.000 2.175 13 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 13 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 13 G C 0.128 175.013 174.900 -0.025 0.000 0.982 13 G CA 0.037 45.125 45.100 -0.020 0.000 0.641 13 G HN 0.938 nan 8.290 nan 0.000 0.527 14 A N 0.132 122.938 122.820 -0.022 0.000 2.445 14 A HA 0.522 4.842 4.320 0.001 0.000 0.242 14 A C 0.669 178.234 177.584 -0.032 0.000 1.075 14 A CA 0.208 52.229 52.037 -0.026 0.000 0.777 14 A CB 0.367 19.355 19.000 -0.020 0.000 1.013 14 A HN 0.292 nan 8.150 nan 0.000 0.493 15 E N 1.998 122.174 120.200 -0.040 0.000 2.166 15 E HA 0.055 4.405 4.350 0.001 0.000 0.279 15 E C 0.518 177.096 176.600 -0.036 0.000 1.095 15 E CA -0.118 56.255 56.400 -0.043 0.000 0.888 15 E CB 0.390 30.055 29.700 -0.057 0.000 1.041 15 E HN 0.753 nan 8.360 nan 0.000 0.414 19 T N 0.381 114.920 114.554 -0.025 0.000 2.925 19 T HA 0.018 4.368 4.350 0.001 0.000 0.245 19 T C 1.937 176.623 174.700 -0.023 0.000 1.025 19 T CA 1.007 63.100 62.100 -0.012 0.000 1.149 19 T CB 0.149 69.007 68.868 -0.017 0.000 0.866 19 T HN -0.097 nan 8.240 nan 0.000 0.437 20 V N 1.829 121.720 119.914 -0.038 0.000 2.358 20 V HA -0.088 4.032 4.120 0.001 0.000 0.246 20 V C 2.400 178.449 176.094 -0.075 0.000 1.047 20 V CA 1.365 63.638 62.300 -0.045 0.000 1.035 20 V CB -0.676 31.125 31.823 -0.037 0.000 0.658 20 V HN 0.436 nan 8.190 nan 0.000 0.452 21 I N 0.039 120.529 120.570 -0.133 0.000 2.179 21 I HA -0.169 4.001 4.170 0.001 0.000 0.242 21 I C -0.141 175.880 176.117 -0.159 0.000 1.088 21 I CA 1.834 62.983 61.300 -0.252 0.000 1.357 21 I CB -1.367 36.333 38.000 -0.499 0.000 1.051 21 I HN 0.361 nan 8.210 nan 0.000 0.409 22 P HA -0.090 nan 4.420 nan 0.000 0.217 22 P C 1.984 179.257 177.300 -0.046 0.000 1.151 22 P CA 1.043 64.117 63.100 -0.044 0.000 0.828 22 P CB 0.092 31.810 31.700 0.030 0.000 0.788 23 V N 0.571 120.464 119.914 -0.034 0.000 2.287 23 V HA -0.264 3.856 4.120 0.001 0.000 0.248 23 V C 2.284 178.366 176.094 -0.020 0.000 1.053 23 V CA 2.287 64.571 62.300 -0.026 0.000 1.027 23 V CB -1.141 30.670 31.823 -0.021 0.000 0.646 23 V HN 0.193 nan 8.190 nan 0.000 0.447 24 D N -0.012 120.375 120.400 -0.022 0.000 2.084 24 D HA -0.101 4.540 4.640 0.001 0.000 0.194 24 D C 1.236 177.541 176.300 0.008 0.000 0.990 24 D CA 1.052 55.050 54.000 -0.004 0.000 0.826 24 D CB -0.179 40.621 40.800 -0.001 0.000 0.971 24 D HN 0.230 nan 8.370 nan 0.000 0.453 28 R N 1.016 121.525 120.500 0.015 0.000 2.148 28 R HA 0.095 4.436 4.340 0.001 0.000 0.227 28 R C 1.732 178.041 176.300 0.015 0.000 1.103 28 R CA 1.469 57.581 56.100 0.020 0.000 0.983 28 R CB 0.029 30.348 30.300 0.032 0.000 0.874 28 R HN 0.131 nan 8.270 nan 0.000 0.451 29 A N -0.171 122.655 122.820 0.010 0.000 2.238 29 A HA 0.224 4.545 4.320 0.001 0.000 0.208 29 A C 1.388 178.975 177.584 0.004 0.000 1.177 29 A CA 0.719 52.760 52.037 0.006 0.000 0.804 29 A CB -0.034 18.966 19.000 -0.000 0.000 0.823 29 A HN 0.420 nan 8.150 nan 0.000 0.482 30 G N -0.875 107.929 108.800 0.006 0.000 2.157 30 G HA2 -0.221 3.739 3.960 0.001 0.000 0.248 30 G HA3 -0.221 3.739 3.960 0.001 0.000 0.248 30 G C 0.129 175.033 174.900 0.007 0.000 0.979 30 G CA 0.220 45.324 45.100 0.006 0.000 0.650 30 G HN 0.465 nan 8.290 nan 0.000 0.529 31 I N 0.914 121.487 120.570 0.006 0.000 2.529 31 I HA 0.213 4.384 4.170 0.001 0.000 0.284 31 I C 0.773 176.901 176.117 0.018 0.000 1.082 31 I CA -0.167 61.139 61.300 0.010 0.000 1.406 31 I CB 0.883 38.885 38.000 0.003 0.000 1.405 31 I HN -0.044 nan 8.210 nan 0.000 0.548 32 K N 5.671 126.089 120.400 0.030 0.000 2.292 32 K HA 0.361 4.681 4.320 0.001 0.000 0.290 32 K C -0.940 175.696 176.600 0.059 0.000 1.083 32 K CA -0.320 55.991 56.287 0.040 0.000 0.918 32 K CB 0.856 33.382 32.500 0.042 0.000 1.089 32 K HN 0.326 nan 8.250 nan 0.000 0.473 33 V N 2.883 122.820 119.914 0.039 0.000 2.427 33 V HA 0.221 4.342 4.120 0.001 0.000 0.286 33 V C 0.076 176.185 176.094 0.025 0.000 1.034 33 V CA -0.660 61.656 62.300 0.027 0.000 0.893 33 V CB 1.787 33.611 31.823 0.000 0.000 0.982 33 V HN 0.675 nan 8.190 nan 0.000 0.452 34 T N 4.044 118.602 114.554 0.007 0.000 2.809 34 T HA 0.370 4.721 4.350 0.001 0.000 0.296 34 T C -0.243 174.423 174.700 -0.056 0.000 1.015 34 T CA -0.307 61.791 62.100 -0.003 0.000 0.954 34 T CB 1.265 70.157 68.868 0.040 0.000 0.950 34 T HN 0.345 nan 8.240 nan 0.000 0.450 35 V N 3.638 123.532 119.914 -0.032 0.000 2.356 35 V HA 0.513 4.634 4.120 0.001 0.000 0.258 35 V C 0.590 176.662 176.094 -0.037 0.000 1.065 35 V CA -0.671 61.606 62.300 -0.039 0.000 0.935 35 V CB 0.089 31.898 31.823 -0.022 0.000 1.061 35 V HN 1.016 nan 8.190 nan 0.000 0.484 36 A N 4.439 127.225 122.820 -0.056 0.000 2.260 36 A HA 0.721 5.041 4.320 0.001 0.000 0.314 36 A C 0.688 178.253 177.584 -0.031 0.000 1.257 36 A CA -0.139 51.872 52.037 -0.044 0.000 0.871 36 A CB 0.731 19.691 19.000 -0.067 0.000 1.166 36 A HN 0.903 nan 8.150 nan 0.000 0.522 37 G N 1.373 110.162 108.800 -0.018 0.000 2.364 37 G HA2 0.391 4.351 3.960 0.001 0.000 0.267 37 G HA3 0.391 4.351 3.960 0.001 0.000 0.267 37 G C 0.700 175.593 174.900 -0.011 0.000 1.233 37 G CA -0.290 44.803 45.100 -0.013 0.000 0.885 37 G HN 0.848 nan 8.290 nan 0.000 0.490 38 L N 3.648 124.866 121.223 -0.009 0.000 1.994 38 L HA -0.008 4.333 4.340 0.001 0.000 0.208 38 L C 2.805 179.674 176.870 -0.001 0.000 1.071 38 L CA 2.781 57.619 54.840 -0.005 0.000 0.745 38 L CB -0.399 41.661 42.059 0.001 0.000 0.892 38 L HN 0.533 nan 8.230 nan 0.000 0.431 39 A N -1.636 121.184 122.820 -0.001 0.000 2.014 39 A HA 0.447 4.767 4.320 0.001 0.000 0.218 39 A C 1.313 178.898 177.584 0.000 0.000 1.163 39 A CA 1.145 53.183 52.037 0.001 0.000 0.652 39 A CB -0.671 18.330 19.000 0.000 0.000 0.808 39 A HN 0.658 nan 8.150 nan 0.000 0.449 40 G N -1.564 107.236 108.800 -0.001 0.000 2.455 40 G HA2 0.206 4.167 3.960 0.001 0.000 0.223 40 G HA3 0.206 4.167 3.960 0.001 0.000 0.223 40 G C -0.112 174.788 174.900 -0.000 0.000 1.226 40 G CA -0.013 45.087 45.100 0.000 0.000 0.948 40 G HN 0.010 nan 8.290 nan 0.000 0.478 41 K N 0.327 120.728 120.400 0.001 0.000 2.367 41 K HA 0.208 4.529 4.320 0.001 0.000 0.194 41 K C -0.244 176.356 176.600 0.000 0.000 1.027 41 K CA -0.048 56.240 56.287 0.001 0.000 1.075 41 K CB 0.273 32.774 32.500 0.003 0.000 0.845 41 K HN 0.334 nan 8.250 nan 0.000 0.529 42 D N 2.118 122.518 120.400 -0.000 0.000 2.357 42 D HA 0.113 4.754 4.640 0.001 0.000 0.242 42 D C -2.351 173.948 176.300 -0.002 0.000 1.153 42 D CA -1.655 52.345 54.000 -0.001 0.000 0.918 42 D CB 0.310 41.109 40.800 -0.001 0.000 1.181 42 D HN -0.155 nan 8.370 nan 0.000 0.435 43 P HA 0.003 nan 4.420 nan 0.000 0.266 43 P C -0.622 176.675 177.300 -0.004 0.000 1.195 43 P CA 0.017 63.115 63.100 -0.003 0.000 0.768 43 P CB 0.570 32.269 31.700 -0.002 0.000 0.838 44 V N 3.826 123.737 119.914 -0.005 0.000 2.398 44 V HA 0.231 4.351 4.120 0.001 0.000 0.286 44 V C 0.315 176.404 176.094 -0.007 0.000 1.026 44 V CA -0.419 61.877 62.300 -0.006 0.000 0.868 44 V CB 1.261 33.080 31.823 -0.008 0.000 0.982 44 V HN 0.484 nan 8.190 nan 0.000 0.443 45 Q N 3.820 123.616 119.800 -0.007 0.000 2.361 45 Q HA 0.270 4.611 4.340 0.001 0.000 0.250 45 Q C -0.418 175.576 176.000 -0.010 0.000 1.023 45 Q CA -0.449 55.349 55.803 -0.008 0.000 0.915 45 Q CB 0.712 29.446 28.738 -0.007 0.000 1.238 45 Q HN 0.872 nan 8.270 nan 0.000 0.451 46 C N 1.847 121.139 119.300 -0.012 0.000 2.553 46 C HA 0.073 4.533 4.460 0.001 0.000 0.345 46 C C 2.298 177.277 174.990 -0.017 0.000 1.369 46 C CA 0.135 59.144 59.018 -0.015 0.000 2.447 46 C CB 0.743 28.473 27.740 -0.016 0.000 2.358 46 C HN 1.097 nan 8.230 nan 0.000 0.676 47 S N 0.825 116.512 115.700 -0.022 0.000 2.387 47 S HA -0.200 4.270 4.470 0.001 0.000 0.230 47 S C 1.175 175.762 174.600 -0.022 0.000 1.035 47 S CA 1.540 59.724 58.200 -0.026 0.000 1.014 47 S CB -0.285 62.894 63.200 -0.035 0.000 0.836 47 S HN 0.746 nan 8.310 nan 0.000 0.466 48 R N 1.050 121.538 120.500 -0.019 0.000 2.694 48 R HA 0.323 4.664 4.340 0.001 0.000 0.334 48 R C -0.368 175.925 176.300 -0.011 0.000 1.143 48 R CA 0.211 56.302 56.100 -0.015 0.000 1.073 48 R CB -0.519 29.773 30.300 -0.014 0.000 1.366 48 R HN 0.252 nan 8.270 nan 0.000 0.577 49 D N -1.668 118.726 120.400 -0.011 0.000 3.059 49 D HA -0.164 4.477 4.640 0.001 0.000 0.213 49 D C -0.492 175.804 176.300 -0.007 0.000 1.144 49 D CA 0.878 54.873 54.000 -0.008 0.000 0.975 49 D CB -1.226 39.570 40.800 -0.007 0.000 1.125 49 D HN 0.074 nan 8.370 nan 0.000 0.412 50 V N 0.999 120.908 119.914 -0.008 0.000 2.572 50 V HA 0.166 4.286 4.120 0.001 0.000 0.291 50 V C 0.937 177.027 176.094 -0.007 0.000 1.039 50 V CA -0.272 62.024 62.300 -0.006 0.000 1.055 50 V CB 1.772 33.590 31.823 -0.007 0.000 0.969 50 V HN -0.062 nan 8.190 nan 0.000 0.482 51 V N 7.226 127.137 119.914 -0.005 0.000 2.350 51 V HA 0.448 4.569 4.120 0.001 0.000 0.276 51 V C 0.026 176.117 176.094 -0.005 0.000 1.028 51 V CA -0.263 62.034 62.300 -0.005 0.000 0.860 51 V CB 1.234 33.054 31.823 -0.004 0.000 0.990 51 V HN 0.617 nan 8.190 nan 0.000 0.453 52 I N 3.744 124.310 120.570 -0.006 0.000 2.441 52 I HA 0.405 4.576 4.170 0.001 0.000 0.295 52 I C -0.332 175.782 176.117 -0.005 0.000 0.994 52 I CA -0.353 60.944 61.300 -0.006 0.000 1.144 52 I CB 1.856 39.850 38.000 -0.009 0.000 1.314 52 I HN 0.494 nan 8.210 nan 0.000 0.445 53 C N 7.161 126.459 119.300 -0.004 0.000 2.225 53 C HA 0.354 4.815 4.460 0.001 0.000 0.328 53 C C -1.665 173.322 174.990 -0.004 0.000 1.187 53 C CA -1.261 57.755 59.018 -0.003 0.000 1.665 53 C CB -0.329 27.410 27.740 -0.001 0.000 2.253 53 C HN 0.509 nan 8.230 nan 0.000 0.497 54 P HA 0.110 nan 4.420 nan 0.000 0.269 54 P C 0.184 177.482 177.300 -0.003 0.000 1.215 54 P CA 0.283 63.379 63.100 -0.007 0.000 0.780 54 P CB 1.000 32.695 31.700 -0.009 0.000 0.898 55 D N 0.052 120.450 120.400 -0.002 0.000 2.269 55 D HA 0.121 4.761 4.640 0.001 0.000 0.208 55 D C 0.903 177.208 176.300 0.008 0.000 0.963 55 D CA 1.205 55.208 54.000 0.004 0.000 0.864 55 D CB 0.238 41.042 40.800 0.008 0.000 0.936 55 D HN 0.560 nan 8.370 nan 0.000 0.505 56 A N -0.311 122.512 122.820 0.005 0.000 2.483 56 A HA 0.474 4.795 4.320 0.001 0.000 0.294 56 A C -0.776 176.810 177.584 0.004 0.000 1.077 56 A CA -0.450 51.592 52.037 0.009 0.000 0.633 56 A CB 0.529 19.541 19.000 0.020 0.000 1.318 56 A HN 0.025 nan 8.150 nan 0.000 0.455 57 S N -0.475 115.229 115.700 0.007 0.000 2.632 57 S HA 0.459 4.929 4.470 0.001 0.000 0.271 57 S C 0.939 175.541 174.600 0.004 0.000 1.260 57 S CA 0.057 58.259 58.200 0.003 0.000 1.010 57 S CB 1.048 64.251 63.200 0.005 0.000 0.965 57 S HN 1.757 nan 8.310 nan 0.000 0.534 58 L N 1.186 122.408 121.223 -0.003 0.000 2.083 58 L HA -0.011 4.330 4.340 0.001 0.000 0.209 58 L C 2.522 179.397 176.870 0.009 0.000 1.083 58 L CA 2.110 56.946 54.840 -0.006 0.000 0.752 58 L CB -1.122 40.929 42.059 -0.013 0.000 0.899 58 L HN 1.033 nan 8.230 nan 0.000 0.433 59 E N -0.781 119.424 120.200 0.008 0.000 2.070 59 E HA -0.261 4.089 4.350 0.001 0.000 0.197 59 E C 1.581 178.194 176.600 0.022 0.000 1.004 59 E CA 1.761 58.169 56.400 0.012 0.000 0.805 59 E CB -0.026 29.678 29.700 0.008 0.000 0.744 59 E HN 0.588 nan 8.360 nan 0.000 0.451 60 D N -0.229 120.185 120.400 0.023 0.000 2.137 60 D HA -0.067 4.573 4.640 0.001 0.000 0.202 60 D C 1.850 178.181 176.300 0.053 0.000 0.970 60 D CA 1.096 55.114 54.000 0.030 0.000 0.837 60 D CB -0.217 40.597 40.800 0.024 0.000 0.981 60 D HN 0.274 nan 8.370 nan 0.000 0.475 61 A N 1.476 124.334 122.820 0.063 0.000 1.902 61 A HA -0.219 4.102 4.320 0.001 0.000 0.217 61 A C 2.096 179.794 177.584 0.189 0.000 1.181 61 A CA 1.711 53.821 52.037 0.121 0.000 0.623 61 A CB -0.503 18.535 19.000 0.062 0.000 0.818 61 A HN 0.151 nan 8.150 nan 0.000 0.443 62 K N 0.193 120.665 120.400 0.120 0.000 2.063 62 K HA -0.180 4.140 4.320 0.001 0.000 0.208 62 K C 1.657 178.317 176.600 0.100 0.000 1.048 62 K CA 1.785 58.149 56.287 0.128 0.000 0.928 62 K CB -0.198 32.339 32.500 0.060 0.000 0.713 62 K HN 0.450 nan 8.250 nan 0.000 0.442 63 K N 0.589 121.026 120.400 0.062 0.000 2.515 63 K HA -0.054 4.267 4.320 0.001 0.000 0.196 63 K C 0.101 176.709 176.600 0.014 0.000 1.038 63 K CA 0.509 56.814 56.287 0.030 0.000 0.967 63 K CB 0.184 32.696 32.500 0.020 0.000 0.780 63 K HN 0.139 nan 8.250 nan 0.000 0.483 64 E N 1.344 121.562 120.200 0.029 0.000 2.325 64 E HA 0.121 4.471 4.350 0.001 0.000 0.295 64 E C 0.482 176.973 176.600 -0.182 0.000 1.461 64 E CA -0.055 56.321 56.400 -0.040 0.000 1.698 64 E CB -0.262 29.445 29.700 0.012 0.000 1.496 64 E HN 0.373 nan 8.360 nan 0.000 0.474 65 G N 2.599 111.320 108.800 -0.131 0.000 2.960 65 G HA2 -0.256 3.704 3.960 0.001 0.000 0.267 65 G HA3 -0.256 3.704 3.960 0.001 0.000 0.267 65 G C -2.449 172.286 174.900 -0.276 0.000 1.492 65 G CA -0.981 44.016 45.100 -0.173 0.000 0.953 65 G HN 0.204 nan 8.290 nan 0.000 0.555 66 P HA 0.458 nan 4.420 nan 0.000 0.272 66 P C -0.542 176.588 177.300 -0.284 0.000 1.230 66 P CA -0.051 62.976 63.100 -0.121 0.000 0.788 66 P CB 0.299 31.974 31.700 -0.042 0.000 0.949 67 Y N -0.467 119.828 120.300 -0.008 0.000 2.528 67 Y HA 0.217 4.767 4.550 -0.001 0.000 0.335 67 Y C 1.608 177.502 175.900 -0.010 0.000 1.093 67 Y CA -0.208 57.886 58.100 -0.009 0.000 1.134 67 Y CB 0.808 39.263 38.460 -0.009 0.000 1.253 67 Y HN 0.354 nan 8.280 nan 0.000 0.478 68 D N 0.353 120.836 120.400 0.139 0.000 2.348 68 D HA 0.003 4.644 4.640 0.001 0.000 0.216 68 D C -0.468 175.871 176.300 0.064 0.000 0.970 68 D CA 1.088 55.130 54.000 0.070 0.000 0.889 68 D CB 0.759 41.584 40.800 0.041 0.000 0.912 68 D HN 0.161 nan 8.370 nan 0.000 0.524 69 V N 0.431 120.399 119.914 0.091 0.000 2.950 69 V HA 0.201 4.321 4.120 0.001 0.000 0.295 69 V C -1.677 174.428 176.094 0.019 0.000 1.297 69 V CA -0.713 61.609 62.300 0.037 0.000 0.962 69 V CB 2.505 34.320 31.823 -0.012 0.000 1.081 69 V HN -0.278 nan 8.190 nan 0.000 0.432 70 V N 6.647 126.563 119.914 0.003 0.000 2.409 70 V HA 0.577 4.698 4.120 0.001 0.000 0.291 70 V C -0.309 175.779 176.094 -0.010 0.000 1.020 70 V CA -0.524 61.755 62.300 -0.035 0.000 0.848 70 V CB 1.814 33.631 31.823 -0.010 0.000 0.990 70 V HN 0.673 nan 8.190 nan 0.000 0.430 71 V N 6.677 126.577 119.914 -0.023 0.000 2.398 71 V HA 0.489 4.609 4.120 0.001 0.000 0.286 71 V C -0.216 175.912 176.094 0.058 0.000 1.026 71 V CA -0.520 61.805 62.300 0.042 0.000 0.868 71 V CB 1.663 33.500 31.823 0.023 0.000 0.982 71 V HN 0.638 nan 8.190 nan 0.000 0.443 72 L N 7.173 128.460 121.223 0.107 0.000 2.295 72 L HA 0.468 4.808 4.340 0.001 0.000 0.281 72 L C -2.509 174.392 176.870 0.052 0.000 1.018 72 L CA -1.627 53.251 54.840 0.064 0.000 0.841 72 L CB 1.728 43.820 42.059 0.056 0.000 1.218 72 L HN 0.408 nan 8.230 nan 0.000 0.424 73 P HA 0.155 nan 4.420 nan 0.000 0.273 73 P C 0.200 177.473 177.300 -0.045 0.000 1.250 73 P CA -0.181 62.913 63.100 -0.008 0.000 0.793 73 P CB 0.855 32.552 31.700 -0.004 0.000 1.011 74 G N -1.020 107.733 108.800 -0.078 0.000 2.714 74 G HA2 0.555 4.516 3.960 0.001 0.000 0.197 74 G HA3 0.555 4.516 3.960 0.001 0.000 0.197 74 G C -0.172 174.690 174.900 -0.063 0.000 1.449 74 G CA -0.493 44.560 45.100 -0.078 0.000 1.065 74 G HN 0.825 nan 8.290 nan 0.000 0.575 75 G N -1.101 107.654 108.800 -0.076 0.000 3.338 75 G HA2 -0.145 3.815 3.960 0.001 0.000 0.686 75 G HA3 -0.145 3.815 3.960 0.001 0.000 0.686 75 G C 0.430 175.293 174.900 -0.063 0.000 1.053 75 G CA 0.252 45.309 45.100 -0.072 0.000 0.852 75 G HN 0.561 nan 8.290 nan 0.000 0.545 76 N N 0.625 119.283 118.700 -0.071 0.000 2.036 76 N HA -0.134 4.606 4.740 0.001 0.000 0.195 76 N C 2.633 178.120 175.510 -0.038 0.000 1.037 76 N CA 1.881 54.897 53.050 -0.056 0.000 0.855 76 N CB -0.234 38.216 38.487 -0.061 0.000 1.033 76 N HN 0.652 nan 8.380 nan 0.000 0.423 77 L N -0.003 121.200 121.223 -0.034 0.000 2.093 77 L HA -0.016 4.325 4.340 0.001 0.000 0.208 77 L C 2.498 179.357 176.870 -0.019 0.000 1.085 77 L CA 1.263 56.088 54.840 -0.024 0.000 0.755 77 L CB -1.048 40.998 42.059 -0.022 0.000 0.904 77 L HN 0.199 nan 8.230 nan 0.000 0.435 78 G N 0.031 108.818 108.800 -0.023 0.000 2.402 78 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 78 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 78 G C 1.814 176.707 174.900 -0.011 0.000 1.162 78 G CA 0.800 45.891 45.100 -0.016 0.000 0.777 78 G HN 0.442 nan 8.290 nan 0.000 0.539 79 A N 0.369 123.177 122.820 -0.019 0.000 1.933 79 A HA -0.067 4.254 4.320 0.001 0.000 0.218 79 A C 2.322 179.899 177.584 -0.012 0.000 1.175 79 A CA 1.872 53.900 52.037 -0.016 0.000 0.628 79 A CB -0.394 18.590 19.000 -0.026 0.000 0.814 79 A HN 0.455 nan 8.150 nan 0.000 0.444 80 Q N -0.370 119.421 119.800 -0.014 0.000 2.084 80 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 80 Q C 1.923 177.923 176.000 0.000 0.000 0.978 80 Q CA 1.716 57.512 55.803 -0.012 0.000 0.844 80 Q CB -0.298 28.433 28.738 -0.011 0.000 0.898 80 Q HN 0.814 nan 8.270 nan 0.000 0.426 81 N N 0.221 118.925 118.700 0.005 0.000 2.120 81 N HA -0.129 4.612 4.740 0.001 0.000 0.188 81 N C 1.804 177.337 175.510 0.038 0.000 1.024 81 N CA 0.760 53.820 53.050 0.017 0.000 0.852 81 N CB -0.026 38.467 38.487 0.010 0.000 1.003 81 N HN 0.132 nan 8.380 nan 0.000 0.424 82 L N 0.300 121.547 121.223 0.041 0.000 2.046 82 L HA -0.114 4.227 4.340 0.001 0.000 0.208 82 L C 2.213 179.173 176.870 0.150 0.000 1.077 82 L CA 0.876 55.766 54.840 0.084 0.000 0.747 82 L CB -0.373 41.725 42.059 0.066 0.000 0.896 82 L HN 0.138 nan 8.230 nan 0.000 0.432 83 S N -0.376 115.343 115.700 0.031 0.000 2.423 83 S HA -0.146 4.325 4.470 0.001 0.000 0.231 83 S C 1.595 176.172 174.600 -0.038 0.000 1.014 83 S CA 1.106 59.229 58.200 -0.128 0.000 0.965 83 S CB -0.169 62.955 63.200 -0.128 0.000 0.785 83 S HN 0.494 nan 8.310 nan 0.000 0.495 84 E N 0.833 121.067 120.200 0.056 0.000 2.479 84 E HA 0.134 4.485 4.350 0.001 0.000 0.193 84 E C 0.292 176.966 176.600 0.122 0.000 1.049 84 E CA -0.156 56.290 56.400 0.077 0.000 0.870 84 E CB 0.310 30.034 29.700 0.039 0.000 0.944 84 E HN 0.163 nan 8.360 nan 0.000 0.492 85 S N 0.349 116.148 115.700 0.164 0.000 2.465 85 S HA 0.356 4.827 4.470 0.001 0.000 0.279 85 S C 0.965 175.599 174.600 0.056 0.000 1.201 85 S CA -0.192 58.068 58.200 0.099 0.000 1.053 85 S CB 1.228 64.467 63.200 0.065 0.000 0.953 85 S HN 0.245 nan 8.310 nan 0.000 0.488 86 A N 5.364 128.193 122.820 0.015 0.000 1.969 86 A HA 0.178 4.499 4.320 0.001 0.000 0.218 86 A C 2.316 179.845 177.584 -0.091 0.000 1.169 86 A CA 1.517 53.531 52.037 -0.039 0.000 0.635 86 A CB -1.148 17.845 19.000 -0.012 0.000 0.810 86 A HN 1.143 nan 8.150 nan 0.000 0.445 87 A N -0.373 122.412 122.820 -0.058 0.000 1.877 87 A HA -0.035 4.286 4.320 0.001 0.000 0.216 87 A C 2.211 179.736 177.584 -0.097 0.000 1.186 87 A CA 1.852 53.854 52.037 -0.058 0.000 0.620 87 A CB -0.957 18.026 19.000 -0.028 0.000 0.822 87 A HN 0.387 nan 8.150 nan 0.000 0.443 88 V N 0.288 120.133 119.914 -0.115 0.000 2.343 88 V HA -0.278 3.842 4.120 0.001 0.000 0.247 88 V C 2.526 178.407 176.094 -0.356 0.000 1.051 88 V CA 2.368 64.580 62.300 -0.147 0.000 1.036 88 V CB -0.684 31.124 31.823 -0.026 0.000 0.654 88 V HN 0.675 nan 8.190 nan 0.000 0.451 89 K N 0.123 120.114 120.400 -0.682 0.000 2.032 89 K HA -0.291 4.030 4.320 0.001 0.000 0.209 89 K C 2.265 178.687 176.600 -0.296 0.000 1.048 89 K CA 2.260 58.074 56.287 -0.788 0.000 0.927 89 K CB -0.184 31.965 32.500 -0.586 0.000 0.712 89 K HN 0.586 nan 8.250 nan 0.000 0.441 90 E N 0.503 120.590 120.200 -0.190 0.000 2.051 90 E HA -0.198 4.152 4.350 0.001 0.000 0.192 90 E C 2.063 178.620 176.600 -0.072 0.000 0.991 90 E CA 1.458 57.798 56.400 -0.100 0.000 0.799 90 E CB -0.088 29.571 29.700 -0.067 0.000 0.748 90 E HN 0.360 nan 8.360 nan 0.000 0.449 91 I N 0.874 121.402 120.570 -0.070 0.000 2.163 91 I HA -0.318 3.852 4.170 0.001 0.000 0.243 91 I C 2.412 178.517 176.117 -0.020 0.000 1.085 91 I CA 1.030 62.313 61.300 -0.028 0.000 1.347 91 I CB -0.257 37.728 38.000 -0.024 0.000 1.044 91 I HN 0.232 nan 8.210 nan 0.000 0.408 92 L N 0.103 121.301 121.223 -0.042 0.000 2.093 92 L HA -0.172 4.168 4.340 0.001 0.000 0.208 92 L C 2.664 179.529 176.870 -0.008 0.000 1.085 92 L CA 1.024 55.860 54.840 -0.007 0.000 0.755 92 L CB -0.653 41.416 42.059 0.017 0.000 0.904 92 L HN 0.167 nan 8.230 nan 0.000 0.435 93 K N 0.648 121.027 120.400 -0.035 0.000 2.032 93 K HA -0.187 4.134 4.320 0.001 0.000 0.209 93 K C 1.924 178.514 176.600 -0.017 0.000 1.048 93 K CA 1.544 57.812 56.287 -0.031 0.000 0.927 93 K CB -0.334 32.137 32.500 -0.048 0.000 0.712 93 K HN 0.459 nan 8.250 nan 0.000 0.441 94 E N 0.616 120.808 120.200 -0.013 0.000 2.077 94 E HA -0.236 4.114 4.350 0.001 0.000 0.193 94 E C 2.211 178.818 176.600 0.011 0.000 0.989 94 E CA 1.056 57.455 56.400 -0.001 0.000 0.800 94 E CB -0.067 29.635 29.700 0.004 0.000 0.746 94 E HN 0.206 nan 8.360 nan 0.000 0.452 95 Q N 1.339 121.152 119.800 0.020 0.000 2.084 95 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 95 Q C 1.919 177.935 176.000 0.026 0.000 0.978 95 Q CA 1.846 57.668 55.803 0.032 0.000 0.844 95 Q CB -0.036 28.727 28.738 0.043 0.000 0.898 95 Q HN 0.311 nan 8.270 nan 0.000 0.426 96 E N -0.504 119.709 120.200 0.022 0.000 2.072 96 E HA -0.208 4.143 4.350 0.001 0.000 0.191 96 E C 1.606 178.214 176.600 0.013 0.000 0.985 96 E CA 1.291 57.704 56.400 0.022 0.000 0.801 96 E CB -0.174 29.537 29.700 0.018 0.000 0.750 96 E HN 0.556 nan 8.360 nan 0.000 0.452 97 N N 0.202 118.904 118.700 0.005 0.000 2.069 97 N HA -0.189 4.551 4.740 0.001 0.000 0.191 97 N C 1.835 177.348 175.510 0.004 0.000 1.031 97 N CA 1.387 54.438 53.050 0.001 0.000 0.852 97 N CB -0.175 38.309 38.487 -0.005 0.000 1.018 97 N HN 0.211 nan 8.380 nan 0.000 0.423 98 R N 1.054 121.559 120.500 0.007 0.000 2.323 98 R HA 0.108 4.448 4.340 0.001 0.000 0.198 98 R C -0.274 176.032 176.300 0.011 0.000 0.988 98 R CA 0.357 56.461 56.100 0.007 0.000 1.041 98 R CB 0.162 30.467 30.300 0.007 0.000 0.926 98 R HN -0.126 nan 8.270 nan 0.000 0.476 99 K N -0.090 120.318 120.400 0.014 0.000 3.162 99 K HA -0.110 4.210 4.320 0.001 0.000 0.268 99 K C -0.114 176.498 176.600 0.020 0.000 1.062 99 K CA 1.128 57.426 56.287 0.018 0.000 0.769 99 K CB -2.144 30.364 32.500 0.014 0.000 1.274 99 K HN 0.622 nan 8.250 nan 0.000 0.478 100 G N 0.161 108.977 108.800 0.025 0.000 2.410 100 G HA2 0.577 4.537 3.960 0.001 0.000 0.330 100 G HA3 0.577 4.537 3.960 0.001 0.000 0.330 100 G C -0.335 174.585 174.900 0.033 0.000 1.142 100 G CA -0.924 44.194 45.100 0.030 0.000 0.902 100 G HN 0.174 nan 8.290 nan 0.000 0.491 101 L N 0.815 122.055 121.223 0.029 0.000 2.456 101 L HA 0.471 4.812 4.340 0.001 0.000 0.272 101 L C -0.197 176.691 176.870 0.030 0.000 1.189 101 L CA 0.219 55.074 54.840 0.024 0.000 0.846 101 L CB 0.325 42.388 42.059 0.007 0.000 1.111 101 L HN 0.339 nan 8.230 nan 0.000 0.475 102 I N 4.945 125.538 120.570 0.039 0.000 2.466 102 I HA 0.581 4.751 4.170 0.001 0.000 0.289 102 I C -0.572 175.587 176.117 0.070 0.000 1.026 102 I CA -0.613 60.718 61.300 0.052 0.000 1.078 102 I CB 1.763 39.802 38.000 0.064 0.000 1.249 102 I HN 0.764 nan 8.210 nan 0.000 0.429 103 A N 5.251 128.125 122.820 0.089 0.000 2.330 103 A HA 0.944 5.264 4.320 0.001 0.000 0.313 103 A C -0.837 176.951 177.584 0.339 0.000 1.124 103 A CA -0.464 51.689 52.037 0.193 0.000 0.774 103 A CB 1.496 20.492 19.000 -0.005 0.000 1.198 103 A HN 0.789 nan 8.150 nan 0.000 0.465 104 A N 2.296 125.314 122.820 0.331 0.000 2.422 104 A HA 0.798 5.119 4.320 0.001 0.000 0.302 104 A C -0.957 176.512 177.584 -0.192 0.000 1.041 104 A CA -0.367 51.737 52.037 0.111 0.000 0.708 104 A CB 0.991 20.014 19.000 0.037 0.000 1.257 104 A HN 1.362 nan 8.150 nan 0.000 0.414 105 I N 1.540 121.870 120.570 -0.399 0.000 2.785 105 I HA 0.557 4.727 4.170 0.001 0.000 0.302 105 I C 0.741 176.689 176.117 -0.282 0.000 1.069 105 I CA -0.006 60.932 61.300 -0.604 0.000 1.045 105 I CB 1.654 38.958 38.000 -1.160 0.000 1.236 105 I HN 1.402 nan 8.210 nan 0.000 0.429 106 C N 3.968 123.150 119.300 -0.197 0.000 1.440 106 C HA -0.327 4.134 4.460 0.001 0.000 0.081 106 C C 2.095 177.072 174.990 -0.022 0.000 0.614 106 C CA 1.097 60.081 59.018 -0.055 0.000 0.721 106 C CB -1.694 26.000 27.740 -0.077 0.000 3.213 106 C HN 1.083 nan 8.230 nan 0.000 1.086 107 A N 0.904 123.699 122.820 -0.041 0.000 2.238 107 A HA 0.430 4.750 4.320 0.001 0.000 0.210 107 A C 2.148 179.710 177.584 -0.038 0.000 1.179 107 A CA 1.962 53.982 52.037 -0.029 0.000 0.827 107 A CB -0.969 18.004 19.000 -0.045 0.000 0.856 107 A HN 2.075 nan 8.150 nan 0.000 0.488 108 G N 1.331 110.098 108.800 -0.056 0.000 2.469 108 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 108 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 108 G C -0.324 174.557 174.900 -0.030 0.000 1.150 108 G CA 1.350 46.425 45.100 -0.042 0.000 0.763 108 G HN 0.495 nan 8.290 nan 0.000 0.561 109 P HA -0.076 nan 4.420 nan 0.000 0.221 109 P C 2.160 179.426 177.300 -0.057 0.000 1.145 109 P CA 1.863 64.924 63.100 -0.066 0.000 0.795 109 P CB -0.292 31.343 31.700 -0.108 0.000 0.775 110 T N -3.590 110.946 114.554 -0.031 0.000 3.007 110 T HA -0.024 4.326 4.350 0.001 0.000 0.270 110 T C 1.790 176.483 174.700 -0.012 0.000 1.107 110 T CA 0.989 63.084 62.100 -0.008 0.000 1.118 110 T CB -0.890 67.976 68.868 -0.004 0.000 0.889 110 T HN 0.004 nan 8.240 nan 0.000 0.506 111 A N 1.439 124.247 122.820 -0.019 0.000 2.014 111 A HA 0.265 4.586 4.320 0.001 0.000 0.218 111 A C 2.353 179.936 177.584 -0.003 0.000 1.163 111 A CA 0.803 52.812 52.037 -0.048 0.000 0.652 111 A CB -0.682 18.337 19.000 0.032 0.000 0.808 111 A HN 0.559 nan 8.150 nan 0.000 0.449 112 L N -1.061 120.206 121.223 0.074 0.000 2.056 112 L HA -0.141 4.199 4.340 0.001 0.000 0.207 112 L C 2.536 179.583 176.870 0.295 0.000 1.078 112 L CA 1.088 56.032 54.840 0.172 0.000 0.749 112 L CB -0.574 41.566 42.059 0.134 0.000 0.901 112 L HN 0.468 nan 8.230 nan 0.000 0.433 113 L N 0.511 121.920 121.223 0.309 0.000 2.017 113 L HA -0.112 4.229 4.340 0.001 0.000 0.208 113 L C 2.653 179.672 176.870 0.249 0.000 1.073 113 L CA 1.989 57.117 54.840 0.479 0.000 0.745 113 L CB -0.729 41.552 42.059 0.370 0.000 0.894 113 L HN 0.125 nan 8.230 nan 0.000 0.432 114 A N -1.277 121.556 122.820 0.021 0.000 1.978 114 A HA -0.244 4.076 4.320 0.001 0.000 0.220 114 A C 1.751 179.232 177.584 -0.171 0.000 1.170 114 A CA 1.984 53.933 52.037 -0.146 0.000 0.636 114 A CB -1.072 17.712 19.000 -0.360 0.000 0.810 114 A HN 0.776 nan 8.150 nan 0.000 0.448 115 H N -0.777 118.332 119.070 0.063 0.000 2.505 115 H HA 0.257 4.814 4.556 0.001 0.000 0.289 115 H C -0.491 174.784 175.328 -0.088 0.000 1.052 115 H CA -0.095 55.952 56.048 -0.002 0.000 1.156 115 H CB 0.088 29.853 29.762 0.006 0.000 1.507 115 H HN 0.567 nan 8.280 nan 0.000 0.548 116 E N 1.052 121.215 120.200 -0.062 0.000 2.269 116 E HA -0.193 4.157 4.350 0.001 0.000 0.223 116 E C -0.580 175.701 176.600 -0.532 0.000 1.244 116 E CA 0.078 56.106 56.400 -0.620 0.000 0.713 116 E CB -1.016 28.281 29.700 -0.671 0.000 1.178 116 E HN 0.471 nan 8.360 nan 0.000 0.370 117 I N 0.389 120.910 120.570 -0.082 0.000 2.385 117 I HA 0.203 4.374 4.170 0.001 0.000 0.294 117 I C 1.689 177.944 176.117 0.231 0.000 0.988 117 I CA 0.765 62.092 61.300 0.045 0.000 1.265 117 I CB 0.916 38.995 38.000 0.132 0.000 1.388 117 I HN 0.375 nan 8.210 nan 0.000 0.480 118 G N 5.916 114.810 108.800 0.156 0.000 2.341 118 G HA2 -0.300 3.661 3.960 0.001 0.000 0.292 118 G HA3 -0.300 3.661 3.960 0.001 0.000 0.292 118 G C 0.343 175.485 174.900 0.403 0.000 1.021 118 G CA -0.121 45.135 45.100 0.260 0.000 0.905 118 G HN 0.574 nan 8.290 nan 0.000 0.508 119 F N -0.416 119.519 119.950 -0.025 0.000 2.629 119 F HA 0.271 4.798 4.527 0.001 0.000 0.369 119 F C 1.812 177.548 175.800 -0.106 0.000 1.125 119 F CA 1.047 58.881 58.000 -0.276 0.000 1.330 119 F CB 0.744 39.592 39.000 -0.253 0.000 1.071 119 F HN 0.563 nan 8.300 nan 0.000 0.595 120 G N 1.876 110.679 108.800 0.003 0.000 2.213 120 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 120 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 120 G C 0.052 175.036 174.900 0.141 0.000 0.991 120 G CA -0.062 45.078 45.100 0.068 0.000 0.629 120 G HN 0.607 nan 8.290 nan 0.000 0.517 121 S N 0.391 116.246 115.700 0.259 0.000 2.585 121 S HA 0.457 4.928 4.470 0.001 0.000 0.273 121 S C 0.370 175.113 174.600 0.237 0.000 1.339 121 S CA 0.034 58.385 58.200 0.251 0.000 1.028 121 S CB 1.601 64.973 63.200 0.286 0.000 0.906 121 S HN 0.567 nan 8.310 nan 0.000 0.528 122 K N 2.036 122.512 120.400 0.127 0.000 2.258 122 K HA 0.460 4.780 4.320 0.001 0.000 0.284 122 K C -0.528 176.083 176.600 0.018 0.000 1.051 122 K CA -0.448 55.882 56.287 0.071 0.000 0.923 122 K CB 0.253 32.773 32.500 0.033 0.000 1.046 122 K HN 0.479 nan 8.250 nan 0.000 0.474 123 V N -0.308 119.578 119.914 -0.047 0.000 3.160 123 V HA 0.695 4.816 4.120 0.001 0.000 0.310 123 V C -0.764 175.119 176.094 -0.352 0.000 1.181 123 V CA -0.747 61.462 62.300 -0.153 0.000 1.047 123 V CB 1.725 33.423 31.823 -0.208 0.000 1.068 123 V HN 0.781 nan 8.190 nan 0.000 0.441 124 T N 0.719 115.066 114.554 -0.345 0.000 2.887 124 T HA 0.922 5.273 4.350 0.001 0.000 0.292 124 T C -0.413 174.150 174.700 -0.227 0.000 1.087 124 T CA 0.503 62.290 62.100 -0.521 0.000 1.009 124 T CB 1.834 70.478 68.868 -0.373 0.000 1.203 124 T HN 1.890 nan 8.240 nan 0.000 0.518 125 T N -0.573 113.933 114.554 -0.079 0.000 2.665 125 T HA 0.452 4.803 4.350 0.001 0.000 0.303 125 T C -0.775 173.981 174.700 0.093 0.000 1.334 125 T CA -0.740 61.389 62.100 0.049 0.000 1.011 125 T CB 0.533 69.493 68.868 0.153 0.000 1.573 125 T HN 0.814 nan 8.240 nan 0.000 0.492 126 H N 1.259 120.338 119.070 0.016 0.000 2.790 126 H HA 0.313 4.870 4.556 0.001 0.000 0.358 126 H C -1.792 173.572 175.328 0.061 0.000 1.103 126 H CA -0.689 55.368 56.048 0.015 0.000 1.426 126 H CB 1.017 30.769 29.762 -0.015 0.000 1.424 126 H HN 0.285 nan 8.280 nan 0.000 0.599 127 P HA -0.209 nan 4.420 nan 0.000 0.216 127 P C 1.157 178.489 177.300 0.054 0.000 1.154 127 P CA 1.508 64.553 63.100 -0.093 0.000 0.865 127 P CB 0.146 31.728 31.700 -0.196 0.000 0.789 128 L N -2.198 119.199 121.223 0.290 0.000 2.551 128 L HA 0.015 4.356 4.340 0.001 0.000 0.228 128 L C 1.923 178.854 176.870 0.101 0.000 1.153 128 L CA 0.699 55.655 54.840 0.192 0.000 0.851 128 L CB -0.592 41.588 42.059 0.201 0.000 0.959 128 L HN -0.029 nan 8.230 nan 0.000 0.451 129 A N -0.743 122.149 122.820 0.119 0.000 2.390 129 A HA 0.013 4.333 4.320 0.001 0.000 0.232 129 A C 2.178 179.774 177.584 0.019 0.000 1.233 129 A CA -0.101 51.971 52.037 0.058 0.000 0.907 129 A CB 0.012 19.056 19.000 0.073 0.000 0.967 129 A HN 0.211 nan 8.150 nan 0.000 0.512 130 K N 0.709 121.085 120.400 -0.040 0.000 2.009 130 K HA -0.237 4.083 4.320 0.001 0.000 0.210 130 K C 1.048 177.527 176.600 -0.203 0.000 1.049 130 K CA 2.058 58.196 56.287 -0.249 0.000 0.929 130 K CB -0.207 31.941 32.500 -0.587 0.000 0.714 130 K HN 0.313 nan 8.250 nan 0.000 0.440 131 D N 1.029 121.343 120.400 -0.143 0.000 2.104 131 D HA -0.157 4.483 4.640 0.001 0.000 0.194 131 D C 0.978 177.249 176.300 -0.049 0.000 0.994 131 D CA 0.995 54.936 54.000 -0.098 0.000 0.830 131 D CB -0.172 40.586 40.800 -0.070 0.000 0.959 131 D HN 0.305 nan 8.370 nan 0.000 0.452 136 G N 1.682 110.405 108.800 -0.128 0.000 2.213 136 G HA2 -0.058 3.902 3.960 0.001 0.000 0.226 136 G HA3 -0.058 3.902 3.960 0.001 0.000 0.226 136 G C 0.831 175.386 174.900 -0.576 0.000 0.992 136 G CA 0.662 45.565 45.100 -0.329 0.000 0.632 136 G HN 1.755 nan 8.290 nan 0.000 0.511 137 G N -0.256 108.330 108.800 -0.357 0.000 2.273 137 G HA2 -0.288 3.673 3.960 0.001 0.000 0.280 137 G HA3 -0.288 3.673 3.960 0.001 0.000 0.280 137 G C 0.611 175.258 174.900 -0.422 0.000 1.047 137 G CA 1.212 46.137 45.100 -0.291 0.000 0.869 137 G HN 0.979 nan 8.290 nan 0.000 0.502 138 H N -1.786 117.047 119.070 -0.395 0.000 2.547 138 H HA 0.200 4.757 4.556 0.001 0.000 0.272 138 H C 0.646 175.471 175.328 -0.839 0.000 0.989 138 H CA 1.130 56.679 56.048 -0.832 0.000 1.214 138 H CB 0.314 29.039 29.762 -1.728 0.000 1.389 138 H HN 0.643 nan 8.280 nan 0.000 0.577 139 Y N -0.851 119.394 120.300 -0.093 0.000 2.634 139 Y HA 0.329 4.879 4.550 0.001 0.000 0.340 139 Y C 0.313 176.224 175.900 0.019 0.000 1.058 139 Y CA -1.007 57.092 58.100 -0.003 0.000 1.081 139 Y CB 1.336 39.821 38.460 0.041 0.000 1.295 139 Y HN -0.326 nan 8.280 nan 0.000 0.487 140 T N 1.021 115.710 114.554 0.224 0.000 2.797 140 T HA 0.276 4.626 4.350 0.001 0.000 0.279 140 T C -1.377 173.425 174.700 0.171 0.000 0.991 140 T CA -0.498 61.692 62.100 0.151 0.000 0.979 140 T CB 0.235 69.159 68.868 0.094 0.000 0.943 140 T HN 0.372 nan 8.240 nan 0.000 0.444 141 Y N 2.209 122.532 120.300 0.039 0.000 2.304 141 Y HA 0.501 5.052 4.550 0.001 0.000 0.327 141 Y C 0.568 176.473 175.900 0.009 0.000 1.209 141 Y CA 0.109 58.219 58.100 0.017 0.000 1.299 141 Y CB 1.050 39.513 38.460 0.004 0.000 1.249 141 Y HN 0.593 nan 8.280 nan 0.000 0.519 142 S N 2.769 118.135 115.700 -0.557 0.000 2.549 142 S HA 0.371 4.841 4.470 0.001 0.000 0.280 142 S C -0.388 173.963 174.600 -0.414 0.000 1.109 142 S CA -0.680 57.326 58.200 -0.323 0.000 0.905 142 S CB 1.451 64.513 63.200 -0.228 0.000 1.081 142 S HN 0.746 nan 8.310 nan 0.000 0.477 143 E N 1.783 121.898 120.200 -0.141 0.000 2.476 143 E HA 0.261 4.611 4.350 0.001 0.000 0.196 143 E C -0.240 176.315 176.600 -0.075 0.000 1.029 143 E CA -0.087 56.270 56.400 -0.072 0.000 0.896 143 E CB 0.162 29.873 29.700 0.017 0.000 1.012 143 E HN 0.645 nan 8.360 nan 0.000 0.475 144 N N 0.534 119.178 118.700 -0.093 0.000 2.492 144 N HA 0.033 4.774 4.740 0.001 0.000 0.260 144 N C 0.861 176.335 175.510 -0.059 0.000 1.215 144 N CA -0.107 52.908 53.050 -0.058 0.000 0.923 144 N CB 0.685 39.142 38.487 -0.050 0.000 1.092 144 N HN 0.048 nan 8.380 nan 0.000 0.448 145 R N 0.694 121.177 120.500 -0.028 0.000 2.120 145 R HA -0.028 4.312 4.340 0.001 0.000 0.234 145 R C -0.105 176.194 176.300 -0.002 0.000 1.123 145 R CA 0.801 56.891 56.100 -0.015 0.000 0.975 145 R CB 0.101 30.406 30.300 0.009 0.000 0.866 145 R HN 0.297 nan 8.270 nan 0.000 0.446 146 V N 0.700 120.622 119.914 0.013 0.000 2.686 146 V HA 0.226 4.347 4.120 0.001 0.000 0.306 146 V C -1.176 174.928 176.094 0.017 0.000 1.065 146 V CA -0.905 61.423 62.300 0.048 0.000 0.894 146 V CB 2.136 34.014 31.823 0.093 0.000 1.004 146 V HN -0.015 nan 8.190 nan 0.000 0.424 147 E N 3.481 123.689 120.200 0.013 0.000 2.224 147 E HA 0.509 4.860 4.350 0.001 0.000 0.265 147 E C -0.962 175.650 176.600 0.021 0.000 0.878 147 E CA -0.555 55.839 56.400 -0.009 0.000 0.759 147 E CB 1.695 31.357 29.700 -0.064 0.000 1.164 147 E HN 0.590 nan 8.360 nan 0.000 0.414 148 K N 3.879 124.291 120.400 0.021 0.000 2.559 148 K HA 0.291 4.612 4.320 0.001 0.000 0.249 148 K C -1.426 175.190 176.600 0.027 0.000 0.958 148 K CA -0.631 55.673 56.287 0.029 0.000 0.901 148 K CB 0.874 33.389 32.500 0.026 0.000 1.124 148 K HN 0.396 nan 8.250 nan 0.000 0.437 149 D N 4.022 124.443 120.400 0.036 0.000 2.472 149 D HA 0.317 4.958 4.640 0.001 0.000 0.234 149 D C 0.707 177.035 176.300 0.048 0.000 1.088 149 D CA 0.827 54.852 54.000 0.043 0.000 0.882 149 D CB 0.933 41.767 40.800 0.056 0.000 1.037 149 D HN 0.858 nan 8.370 nan 0.000 0.520 150 G N 3.430 112.253 108.800 0.038 0.000 2.565 150 G HA2 -0.306 3.655 3.960 0.001 0.000 0.295 150 G HA3 -0.306 3.655 3.960 0.001 0.000 0.295 150 G C 0.766 175.687 174.900 0.035 0.000 1.165 150 G CA 0.363 45.485 45.100 0.036 0.000 0.977 150 G HN 0.532 nan 8.290 nan 0.000 0.546 151 L N 1.012 122.260 121.223 0.041 0.000 2.653 151 L HA 0.380 4.720 4.340 0.001 0.000 0.232 151 L C 0.147 177.047 176.870 0.051 0.000 1.169 151 L CA -0.170 54.693 54.840 0.039 0.000 0.951 151 L CB 0.032 42.113 42.059 0.037 0.000 1.181 151 L HN 0.231 nan 8.230 nan 0.000 0.460 152 I N 1.536 122.143 120.570 0.061 0.000 2.390 152 I HA 0.278 4.449 4.170 0.001 0.000 0.283 152 I C -0.509 175.647 176.117 0.065 0.000 1.016 152 I CA -0.255 61.088 61.300 0.072 0.000 1.151 152 I CB 1.866 39.923 38.000 0.096 0.000 1.293 152 I HN 0.003 nan 8.210 nan 0.000 0.458 153 L N 7.860 129.130 121.223 0.078 0.000 2.305 153 L HA 0.618 4.959 4.340 0.001 0.000 0.284 153 L C -0.000 176.980 176.870 0.184 0.000 1.013 153 L CA -0.036 54.867 54.840 0.104 0.000 0.819 153 L CB 1.521 43.623 42.059 0.071 0.000 1.227 153 L HN 0.742 nan 8.230 nan 0.000 0.417 154 T N 0.450 115.084 114.554 0.133 0.000 2.916 154 T HA 0.725 5.076 4.350 0.001 0.000 0.292 154 T C -0.536 174.185 174.700 0.035 0.000 1.064 154 T CA -0.727 61.417 62.100 0.074 0.000 1.011 154 T CB 1.987 70.827 68.868 -0.046 0.000 1.152 154 T HN 0.489 nan 8.240 nan 0.000 0.510 155 S N -1.312 114.297 115.700 -0.151 0.000 2.638 155 S HA 0.495 4.965 4.470 0.001 0.000 0.274 155 S C 0.515 174.994 174.600 -0.202 0.000 1.157 155 S CA -0.901 57.193 58.200 -0.177 0.000 0.826 155 S CB 1.745 64.785 63.200 -0.266 0.000 1.139 155 S HN 0.704 nan 8.310 nan 0.000 0.474 156 R N 0.560 120.981 120.500 -0.132 0.000 2.090 156 R HA 0.305 4.645 4.340 0.001 0.000 0.219 156 R C 1.076 177.363 176.300 -0.020 0.000 1.100 156 R CA 0.880 56.929 56.100 -0.084 0.000 0.991 156 R CB -0.350 29.900 30.300 -0.084 0.000 0.893 156 R HN 0.701 nan 8.270 nan 0.000 0.443 157 G N -0.765 108.017 108.800 -0.030 0.000 2.489 157 G HA2 0.206 4.167 3.960 0.001 0.000 0.305 157 G HA3 0.206 4.167 3.960 0.001 0.000 0.305 157 G C -2.528 172.370 174.900 -0.003 0.000 1.311 157 G CA -0.804 44.323 45.100 0.045 0.000 0.813 157 G HN -0.282 nan 8.290 nan 0.000 0.480 158 P HA -0.067 nan 4.420 nan 0.000 0.216 158 P C 1.953 179.273 177.300 0.033 0.000 1.154 158 P CA 2.216 65.317 63.100 0.003 0.000 0.865 158 P CB 0.074 31.783 31.700 0.015 0.000 0.789 159 G N -1.550 107.285 108.800 0.058 0.000 2.559 159 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 159 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 159 G C 1.087 176.048 174.900 0.102 0.000 1.126 159 G CA 1.315 46.468 45.100 0.088 0.000 0.778 159 G HN 0.402 nan 8.290 nan 0.000 0.543 160 T N -3.491 111.103 114.554 0.067 0.000 3.044 160 T HA 0.243 4.594 4.350 0.001 0.000 0.260 160 T C 2.112 176.879 174.700 0.112 0.000 1.019 160 T CA 0.686 62.835 62.100 0.082 0.000 0.921 160 T CB 0.416 69.301 68.868 0.028 0.000 1.053 160 T HN 0.001 nan 8.240 nan 0.000 0.533 161 S N 1.361 117.099 115.700 0.064 0.000 2.374 161 S HA -0.015 4.456 4.470 0.001 0.000 0.227 161 S C 1.254 175.886 174.600 0.053 0.000 1.037 161 S CA 1.304 59.523 58.200 0.032 0.000 1.024 161 S CB -0.548 62.575 63.200 -0.129 0.000 0.861 161 S HN 0.579 nan 8.310 nan 0.000 0.456 162 F N 1.573 121.584 119.950 0.102 0.000 2.146 162 F HA -0.067 4.461 4.527 0.001 0.000 0.298 162 F C 2.490 178.338 175.800 0.081 0.000 1.096 162 F CA 1.118 59.164 58.000 0.077 0.000 1.275 162 F CB -0.379 38.649 39.000 0.047 0.000 1.008 162 F HN 0.203 nan 8.300 nan 0.000 0.480 163 E N -0.406 119.963 120.200 0.281 0.000 2.110 163 E HA -0.236 4.115 4.350 0.001 0.000 0.193 163 E C 1.944 178.656 176.600 0.187 0.000 0.988 163 E CA 1.354 57.866 56.400 0.187 0.000 0.804 163 E CB -0.387 29.401 29.700 0.147 0.000 0.745 163 E HN 0.376 nan 8.360 nan 0.000 0.458 164 F N 1.584 121.555 119.950 0.035 0.000 2.075 164 F HA -0.176 4.351 4.527 0.000 0.000 0.297 164 F C 2.191 177.993 175.800 0.004 0.000 1.113 164 F CA 1.530 59.533 58.000 0.006 0.000 1.218 164 F CB -0.588 38.404 39.000 -0.013 0.000 0.984 164 F HN -0.039 nan 8.300 nan 0.000 0.472 165 A N 0.704 123.510 122.820 -0.022 0.000 1.877 165 A HA -0.144 4.176 4.320 0.001 0.000 0.216 165 A C 2.329 179.855 177.584 -0.098 0.000 1.186 165 A CA 1.884 53.831 52.037 -0.149 0.000 0.620 165 A CB -1.290 17.681 19.000 -0.047 0.000 0.822 165 A HN 0.504 nan 8.150 nan 0.000 0.443 166 L N -0.887 120.339 121.223 0.005 0.000 2.201 166 L HA -0.159 4.181 4.340 0.001 0.000 0.212 166 L C 3.005 179.862 176.870 -0.021 0.000 1.105 166 L CA 0.807 55.655 54.840 0.014 0.000 0.775 166 L CB -0.452 41.644 42.059 0.062 0.000 0.913 166 L HN 0.456 nan 8.230 nan 0.000 0.440 167 A N 0.319 123.116 122.820 -0.038 0.000 1.930 167 A HA -0.130 4.190 4.320 0.001 0.000 0.217 167 A C 2.195 179.722 177.584 -0.095 0.000 1.175 167 A CA 1.233 53.243 52.037 -0.046 0.000 0.627 167 A CB -0.494 18.494 19.000 -0.020 0.000 0.815 167 A HN 0.335 nan 8.150 nan 0.000 0.443 168 I N -0.458 120.001 120.570 -0.185 0.000 2.252 168 I HA -0.197 3.974 4.170 0.001 0.000 0.245 168 I C 2.315 178.366 176.117 -0.109 0.000 1.102 168 I CA 0.969 62.152 61.300 -0.195 0.000 1.385 168 I CB -0.315 37.496 38.000 -0.315 0.000 1.064 168 I HN 0.139 nan 8.210 nan 0.000 0.414 169 V N 0.850 120.712 119.914 -0.087 0.000 2.295 169 V HA -0.316 3.805 4.120 0.001 0.000 0.246 169 V C 2.513 178.588 176.094 -0.032 0.000 1.049 169 V CA 2.253 64.525 62.300 -0.047 0.000 1.024 169 V CB -0.674 31.133 31.823 -0.027 0.000 0.648 169 V HN 0.510 nan 8.190 nan 0.000 0.447 170 E N 0.296 120.479 120.200 -0.028 0.000 2.077 170 E HA -0.234 4.116 4.350 0.001 0.000 0.193 170 E C 2.197 178.786 176.600 -0.018 0.000 0.989 170 E CA 1.408 57.798 56.400 -0.017 0.000 0.800 170 E CB -0.230 29.464 29.700 -0.011 0.000 0.746 170 E HN 0.566 nan 8.360 nan 0.000 0.452 171 A N 0.306 123.109 122.820 -0.028 0.000 1.933 171 A HA -0.127 4.194 4.320 0.001 0.000 0.218 171 A C 1.991 179.564 177.584 -0.019 0.000 1.175 171 A CA 1.058 53.082 52.037 -0.023 0.000 0.628 171 A CB -0.275 18.706 19.000 -0.032 0.000 0.814 171 A HN 0.274 nan 8.150 nan 0.000 0.444 172 L N -0.666 120.543 121.223 -0.024 0.000 2.145 172 L HA 0.101 4.441 4.340 0.001 0.000 0.201 172 L C 1.265 178.129 176.870 -0.010 0.000 1.075 172 L CA 1.343 56.173 54.840 -0.016 0.000 0.773 172 L CB -0.340 41.708 42.059 -0.018 0.000 0.936 172 L HN 0.290 nan 8.230 nan 0.000 0.451 173 N N -0.650 118.043 118.700 -0.011 0.000 2.184 173 N HA 0.343 5.083 4.740 0.001 0.000 0.206 173 N C 0.425 175.932 175.510 -0.005 0.000 1.151 173 N CA 0.816 53.862 53.050 -0.007 0.000 0.878 173 N CB 1.150 39.633 38.487 -0.006 0.000 1.014 173 N HN 0.247 nan 8.380 nan 0.000 0.512 174 G N 1.087 109.883 108.800 -0.006 0.000 2.662 174 G HA2 -0.217 3.744 3.960 0.001 0.000 0.686 174 G HA3 -0.217 3.744 3.960 0.001 0.000 0.686 174 G C 0.337 175.235 174.900 -0.003 0.000 1.271 174 G CA -0.476 44.621 45.100 -0.004 0.000 0.816 174 G HN 0.114 nan 8.290 nan 0.000 0.608 175 K N -0.012 120.388 120.400 -0.001 0.000 2.097 175 K HA -0.066 4.255 4.320 0.001 0.000 0.205 175 K C 2.236 178.837 176.600 0.001 0.000 1.050 175 K CA 1.597 57.884 56.287 0.000 0.000 0.938 175 K CB 0.051 32.551 32.500 0.001 0.000 0.718 175 K HN 0.633 nan 8.250 nan 0.000 0.442 176 E N 0.980 121.180 120.200 0.001 0.000 2.051 176 E HA -0.170 4.180 4.350 0.001 0.000 0.192 176 E C 1.935 178.536 176.600 0.002 0.000 0.991 176 E CA 1.072 57.472 56.400 0.001 0.000 0.799 176 E CB 0.170 29.871 29.700 0.001 0.000 0.748 176 E HN 0.013 nan 8.360 nan 0.000 0.449 177 V N 1.159 121.074 119.914 0.001 0.000 2.358 177 V HA -0.254 3.867 4.120 0.001 0.000 0.246 177 V C 2.436 178.533 176.094 0.004 0.000 1.047 177 V CA 1.732 64.033 62.300 0.002 0.000 1.035 177 V CB -0.744 31.079 31.823 0.001 0.000 0.658 177 V HN 0.452 nan 8.190 nan 0.000 0.452 178 A N 0.091 122.913 122.820 0.003 0.000 1.908 178 A HA -0.181 4.140 4.320 0.001 0.000 0.218 178 A C 2.415 180.005 177.584 0.010 0.000 1.181 178 A CA 2.292 54.333 52.037 0.007 0.000 0.627 178 A CB -0.800 18.203 19.000 0.005 0.000 0.818 178 A HN 0.585 nan 8.150 nan 0.000 0.445 179 A N -0.924 121.900 122.820 0.007 0.000 1.930 179 A HA -0.177 4.144 4.320 0.001 0.000 0.217 179 A C 2.112 179.699 177.584 0.005 0.000 1.175 179 A CA 1.606 53.646 52.037 0.005 0.000 0.627 179 A CB -0.516 18.485 19.000 0.003 0.000 0.815 179 A HN 0.662 nan 8.150 nan 0.000 0.443 180 Q N -0.584 119.220 119.800 0.006 0.000 2.084 180 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 180 Q C 2.085 178.091 176.000 0.009 0.000 0.978 180 Q CA 1.638 57.444 55.803 0.006 0.000 0.844 180 Q CB -0.298 28.443 28.738 0.005 0.000 0.898 180 Q HN 0.479 nan 8.270 nan 0.000 0.426 181 V N 1.154 121.076 119.914 0.014 0.000 2.427 181 V HA -0.239 3.881 4.120 0.001 0.000 0.248 181 V C 2.219 178.330 176.094 0.027 0.000 1.051 181 V CA 1.692 64.005 62.300 0.022 0.000 1.048 181 V CB -0.429 31.410 31.823 0.027 0.000 0.666 181 V HN 0.304 nan 8.190 nan 0.000 0.456 182 K N 0.425 120.838 120.400 0.022 0.000 2.025 182 K HA -0.161 4.160 4.320 0.001 0.000 0.207 182 K C 2.255 178.851 176.600 -0.006 0.000 1.049 182 K CA 1.449 57.745 56.287 0.014 0.000 0.933 182 K CB -0.365 32.141 32.500 0.010 0.000 0.714 182 K HN 0.390 nan 8.250 nan 0.000 0.438 183 A N 1.766 124.583 122.820 -0.006 0.000 1.884 183 A HA -0.147 4.173 4.320 0.001 0.000 0.219 183 A C -0.467 177.108 177.584 -0.016 0.000 1.197 183 A CA 1.738 53.767 52.037 -0.013 0.000 0.637 183 A CB -1.742 17.254 19.000 -0.007 0.000 0.827 183 A HN 0.400 nan 8.150 nan 0.000 0.450 184 P HA -0.004 nan 4.420 nan 0.000 0.230 184 P C 1.000 178.294 177.300 -0.010 0.000 1.158 184 P CA 0.529 63.626 63.100 -0.004 0.000 0.769 184 P CB -0.070 31.634 31.700 0.007 0.000 0.807 185 L N -1.676 119.534 121.223 -0.022 0.000 2.395 185 L HA -0.016 4.324 4.340 0.001 0.000 0.218 185 L C 0.506 177.312 176.870 -0.107 0.000 1.130 185 L CA 0.135 54.945 54.840 -0.051 0.000 0.826 185 L CB -0.535 41.483 42.059 -0.068 0.000 0.941 185 L HN -0.254 nan 8.230 nan 0.000 0.451 186 V N -0.058 119.803 119.914 -0.089 0.000 5.925 186 V HA -0.278 3.843 4.120 0.001 0.000 0.321 186 V C 0.538 176.545 176.094 -0.144 0.000 0.499 186 V CA 0.448 62.693 62.300 -0.092 0.000 0.667 186 V CB -2.486 29.296 31.823 -0.068 0.000 0.336 186 V HN 0.253 nan 8.190 nan 0.000 1.132 187 L N -0.492 120.626 121.223 -0.174 0.000 2.682 187 L HA 0.420 4.761 4.340 0.001 0.000 0.209 187 L C 1.342 178.139 176.870 -0.123 0.000 1.195 187 L CA -0.525 54.184 54.840 -0.217 0.000 0.869 187 L CB 0.261 42.173 42.059 -0.246 0.000 1.599 187 L HN 0.257 nan 8.230 nan 0.000 0.518 188 K N 0.000 120.339 120.400 -0.101 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 188 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543