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 3e4f_1_B DATA FIRST_RESID 4 DATA SEQUENCE IVASTQLPNT IKTITNDLRK LGLKKGXTVI VHSSLSSIGW ISGGAVAVVE DATA SEQUENCE ALXEVITEEG TIIXPTQSSD LSDPKHWSRP PVPEEWWQII RDNVPAFEPH DATA SEQUENCE ITPTRAXGKV VECFRTYPNV VRSNHPLGSF AAWGRHAEEI TVNQSLSXSL DATA SEQUENCE GEESPLRKIY DLDGYILLIG VGYDSNTSVH LSEVRSGACE LIKVGAPIIE DATA SEQUENCE NGERVWKEFV DXDYDSDKFV EIGVEFEQKG TVTXGKIGNA KCRLXKQRDI DATA SEQUENCE VDFGTEWFRK K 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.232 176.117 0.192 0.000 1.063 4 I CA 0.000 61.400 61.300 0.167 0.000 1.566 4 I CB 0.000 38.116 38.000 0.194 0.000 1.214 5 V N 1.600 121.613 119.914 0.166 0.000 2.307 5 V HA -0.017 4.102 4.120 -0.001 0.000 0.245 5 V C 2.737 178.827 176.094 -0.005 0.000 1.045 5 V CA 3.337 65.652 62.300 0.025 0.000 1.024 5 V CB -0.094 31.674 31.823 -0.093 0.000 0.651 5 V HN 1.616 nan 8.190 nan 0.000 0.449 6 A N 0.161 122.988 122.820 0.010 0.000 2.067 6 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 6 A C 2.325 179.917 177.584 0.012 0.000 1.158 6 A CA 1.824 53.861 52.037 0.000 0.000 0.661 6 A CB -0.656 18.347 19.000 0.005 0.000 0.801 6 A HN 0.935 nan 8.150 nan 0.000 0.452 7 S N -1.846 113.874 115.700 0.034 0.000 2.575 7 S HA 0.184 4.654 4.470 -0.001 0.000 0.215 7 S C 0.396 175.022 174.600 0.043 0.000 0.966 7 S CA 0.289 58.512 58.200 0.038 0.000 0.911 7 S CB -0.106 63.123 63.200 0.048 0.000 0.780 7 S HN 0.233 nan 8.310 nan 0.000 0.514 8 T N 1.102 115.683 114.554 0.044 0.000 2.881 8 T HA 0.651 5.000 4.350 -0.001 0.000 0.290 8 T C 0.970 175.680 174.700 0.016 0.000 1.000 8 T CA -0.145 61.987 62.100 0.053 0.000 0.978 8 T CB 1.792 70.732 68.868 0.120 0.000 0.997 8 T HN 0.287 nan 8.240 nan 0.000 0.443 9 Q N 2.995 122.805 119.800 0.016 0.000 1.946 9 Q HA 0.359 4.698 4.340 -0.001 0.000 0.199 9 Q C 0.620 176.612 176.000 -0.015 0.000 0.979 9 Q CA 1.117 56.919 55.803 -0.002 0.000 0.834 9 Q CB -0.557 28.183 28.738 0.004 0.000 0.899 9 Q HN 0.713 nan 8.270 nan 0.000 0.431 10 L N 0.599 121.825 121.223 0.004 0.000 2.354 10 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 10 L C -2.423 174.481 176.870 0.056 0.000 1.008 10 L CA -2.452 52.390 54.840 0.003 0.000 0.819 10 L CB 2.259 44.322 42.059 0.007 0.000 1.339 10 L HN 0.140 nan 8.230 nan 0.000 0.420 11 P HA -0.019 nan 4.420 nan 0.000 0.264 11 P C -1.019 176.403 177.300 0.203 0.000 1.179 11 P CA 0.019 63.274 63.100 0.258 0.000 0.763 11 P CB 0.208 32.097 31.700 0.314 0.000 0.806 12 N N 1.391 120.228 118.700 0.229 0.000 2.497 12 N HA 0.187 4.926 4.740 -0.001 0.000 0.268 12 N C 0.409 175.973 175.510 0.090 0.000 1.171 12 N CA 0.430 53.547 53.050 0.112 0.000 0.948 12 N CB 0.604 39.130 38.487 0.065 0.000 1.069 12 N HN 0.500 nan 8.380 nan 0.000 0.460 13 T N -2.076 112.508 114.554 0.051 0.000 2.864 13 T HA 0.448 4.797 4.350 -0.001 0.000 0.289 13 T C 1.628 176.330 174.700 0.002 0.000 1.082 13 T CA -0.791 61.329 62.100 0.034 0.000 1.009 13 T CB 0.730 69.627 68.868 0.050 0.000 1.234 13 T HN 0.256 nan 8.240 nan 0.000 0.526 14 I N 0.692 121.259 120.570 -0.005 0.000 2.194 14 I HA -0.197 3.973 4.170 -0.001 0.000 0.246 14 I C 2.749 178.858 176.117 -0.013 0.000 1.093 14 I CA 1.562 62.852 61.300 -0.018 0.000 1.355 14 I CB -0.313 37.679 38.000 -0.013 0.000 1.046 14 I HN 0.728 nan 8.210 nan 0.000 0.413 15 K N 0.105 120.505 120.400 -0.001 0.000 2.026 15 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 15 K C 2.162 178.761 176.600 -0.001 0.000 1.048 15 K CA 2.139 58.426 56.287 0.000 0.000 0.929 15 K CB -0.326 32.178 32.500 0.008 0.000 0.713 15 K HN 0.507 nan 8.250 nan 0.000 0.439 16 T N -0.539 114.018 114.554 0.005 0.000 2.904 16 T HA -0.039 4.311 4.350 -0.001 0.000 0.267 16 T C 1.947 176.644 174.700 -0.006 0.000 1.059 16 T CA 0.772 62.875 62.100 0.005 0.000 1.137 16 T CB -0.334 68.544 68.868 0.018 0.000 0.879 16 T HN 0.075 nan 8.240 nan 0.000 0.467 17 I N 2.648 123.209 120.570 -0.014 0.000 2.252 17 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 17 I C 3.177 179.273 176.117 -0.034 0.000 1.102 17 I CA 1.698 62.981 61.300 -0.028 0.000 1.385 17 I CB -0.841 37.134 38.000 -0.042 0.000 1.064 17 I HN 0.481 nan 8.210 nan 0.000 0.414 18 T N -1.157 113.378 114.554 -0.031 0.000 2.833 18 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 18 T C 1.719 176.403 174.700 -0.027 0.000 1.054 18 T CA 1.458 63.538 62.100 -0.033 0.000 1.135 18 T CB -0.460 68.392 68.868 -0.026 0.000 0.869 18 T HN 0.213 nan 8.240 nan 0.000 0.466 19 N N 1.997 120.685 118.700 -0.019 0.000 2.058 19 N HA -0.071 4.668 4.740 -0.001 0.000 0.191 19 N C 1.664 177.163 175.510 -0.019 0.000 1.037 19 N CA 1.576 54.617 53.050 -0.015 0.000 0.848 19 N CB -0.698 37.784 38.487 -0.009 0.000 1.021 19 N HN 0.446 nan 8.380 nan 0.000 0.422 20 D N 0.634 121.022 120.400 -0.020 0.000 2.149 20 D HA -0.084 4.556 4.640 -0.001 0.000 0.198 20 D C 2.145 178.427 176.300 -0.030 0.000 0.990 20 D CA 0.497 54.484 54.000 -0.022 0.000 0.839 20 D CB -0.286 40.502 40.800 -0.020 0.000 0.948 20 D HN 0.225 nan 8.370 nan 0.000 0.460 21 L N 0.189 121.389 121.223 -0.038 0.000 2.046 21 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 21 L C 2.533 179.373 176.870 -0.050 0.000 1.077 21 L CA 1.133 55.943 54.840 -0.050 0.000 0.747 21 L CB -0.137 41.886 42.059 -0.060 0.000 0.896 21 L HN -0.062 nan 8.230 nan 0.000 0.432 22 R N -0.384 120.091 120.500 -0.041 0.000 2.153 22 R HA -0.124 4.216 4.340 -0.001 0.000 0.218 22 R C 2.210 178.489 176.300 -0.035 0.000 1.072 22 R CA 0.688 56.764 56.100 -0.040 0.000 0.990 22 R CB -0.078 30.203 30.300 -0.031 0.000 0.889 22 R HN 0.233 nan 8.270 nan 0.000 0.452 23 K N 0.794 121.177 120.400 -0.028 0.000 2.057 23 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 23 K C 1.837 178.423 176.600 -0.023 0.000 1.050 23 K CA 0.900 57.174 56.287 -0.022 0.000 0.935 23 K CB 0.004 32.494 32.500 -0.017 0.000 0.715 23 K HN -0.002 nan 8.250 nan 0.000 0.439 24 L N -0.714 120.492 121.223 -0.029 0.000 2.217 24 L HA 0.090 4.429 4.340 -0.001 0.000 0.211 24 L C 1.140 177.990 176.870 -0.034 0.000 1.107 24 L CA 2.014 56.838 54.840 -0.028 0.000 0.783 24 L CB 0.411 42.452 42.059 -0.031 0.000 0.919 24 L HN 0.492 nan 8.230 nan 0.000 0.442 25 G N -2.273 106.496 108.800 -0.051 0.000 2.273 25 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.162 25 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.162 25 G C -0.090 174.736 174.900 -0.123 0.000 1.006 25 G CA -0.088 44.970 45.100 -0.069 0.000 0.704 25 G HN 0.120 nan 8.290 nan 0.000 0.487 26 L N 1.844 122.994 121.223 -0.123 0.000 2.485 26 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 26 L C 0.884 177.686 176.870 -0.113 0.000 1.207 26 L CA 1.031 55.782 54.840 -0.149 0.000 0.855 26 L CB 0.681 42.671 42.059 -0.114 0.000 1.114 26 L HN 0.563 nan 8.230 nan 0.000 0.485 27 K N 1.433 121.760 120.400 -0.121 0.000 2.571 27 K HA 0.406 4.725 4.320 -0.001 0.000 0.289 27 K C -1.157 175.414 176.600 -0.048 0.000 1.028 27 K CA -1.235 55.010 56.287 -0.071 0.000 0.895 27 K CB 1.040 33.503 32.500 -0.062 0.000 1.534 27 K HN 0.194 nan 8.250 nan 0.000 0.421 28 K N 0.601 120.990 120.400 -0.019 0.000 2.484 28 K HA 0.257 4.576 4.320 -0.001 0.000 0.280 28 K C 0.169 176.773 176.600 0.006 0.000 1.013 28 K CA 1.615 57.905 56.287 0.006 0.000 1.029 28 K CB -0.365 32.141 32.500 0.010 0.000 0.902 28 K HN 0.850 nan 8.250 nan 0.000 0.481 32 V N 5.062 125.045 119.914 0.116 0.000 2.668 32 V HA 0.713 4.832 4.120 -0.001 0.000 0.304 32 V C -0.844 175.268 176.094 0.030 0.000 1.071 32 V CA -0.847 61.506 62.300 0.089 0.000 0.894 32 V CB 1.561 33.401 31.823 0.029 0.000 1.008 32 V HN 0.933 nan 8.190 nan 0.000 0.425 33 I N 7.183 127.772 120.570 0.032 0.000 2.365 33 I HA 0.628 4.797 4.170 -0.001 0.000 0.291 33 I C -0.854 175.165 176.117 -0.164 0.000 1.004 33 I CA -0.145 61.128 61.300 -0.045 0.000 1.311 33 I CB 1.348 39.379 38.000 0.052 0.000 1.401 33 I HN 0.497 nan 8.210 nan 0.000 0.491 34 V N 7.253 126.949 119.914 -0.364 0.000 2.540 34 V HA 0.500 4.619 4.120 -0.001 0.000 0.302 34 V C -0.617 175.110 176.094 -0.611 0.000 1.035 34 V CA -0.657 61.419 62.300 -0.372 0.000 0.873 34 V CB 1.619 33.261 31.823 -0.302 0.000 0.992 34 V HN 0.620 nan 8.190 nan 0.000 0.428 35 H N 2.670 121.701 119.070 -0.065 0.000 2.609 35 H HA 0.731 5.286 4.556 -0.001 0.000 0.344 35 H C -0.485 174.804 175.328 -0.066 0.000 1.040 35 H CA -0.411 55.605 56.048 -0.054 0.000 1.216 35 H CB 2.283 32.021 29.762 -0.040 0.000 1.529 35 H HN 0.767 nan 8.280 nan 0.000 0.519 36 S N 1.481 117.196 115.700 0.026 0.000 2.579 36 S HA 0.433 4.903 4.470 -0.001 0.000 0.272 36 S C -0.679 173.916 174.600 -0.009 0.000 1.141 36 S CA -0.998 57.194 58.200 -0.012 0.000 0.843 36 S CB 2.447 65.612 63.200 -0.058 0.000 1.122 36 S HN 0.454 nan 8.310 nan 0.000 0.468 37 S N 1.445 117.136 115.700 -0.016 0.000 2.566 37 S HA 0.409 4.878 4.470 -0.001 0.000 0.324 37 S C 0.616 175.198 174.600 -0.029 0.000 1.081 37 S CA -0.846 57.344 58.200 -0.017 0.000 1.105 37 S CB 0.676 63.870 63.200 -0.010 0.000 0.981 37 S HN 0.825 nan 8.310 nan 0.000 0.464 38 L N 5.894 127.096 121.223 -0.035 0.000 2.013 38 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 38 L C 2.557 179.400 176.870 -0.045 0.000 1.073 38 L CA 2.882 57.692 54.840 -0.050 0.000 0.753 38 L CB -1.088 40.937 42.059 -0.057 0.000 0.890 38 L HN 0.882 nan 8.230 nan 0.000 0.432 39 S N -1.515 114.165 115.700 -0.032 0.000 2.440 39 S HA -0.191 4.279 4.470 -0.001 0.000 0.238 39 S C 2.016 176.610 174.600 -0.010 0.000 1.010 39 S CA 1.123 59.311 58.200 -0.021 0.000 0.972 39 S CB -1.189 62.006 63.200 -0.009 0.000 0.774 39 S HN 0.698 nan 8.310 nan 0.000 0.501 40 S N 1.630 117.322 115.700 -0.013 0.000 2.453 40 S HA 0.133 4.602 4.470 -0.001 0.000 0.231 40 S C 1.679 176.277 174.600 -0.003 0.000 1.005 40 S CA 0.475 58.672 58.200 -0.005 0.000 0.949 40 S CB -0.746 62.450 63.200 -0.008 0.000 0.774 40 S HN 0.559 nan 8.310 nan 0.000 0.510 41 I N 1.576 122.139 120.570 -0.012 0.000 2.617 41 I HA 0.222 4.391 4.170 -0.001 0.000 0.256 41 I C 1.706 177.831 176.117 0.014 0.000 1.167 41 I CA 0.806 62.101 61.300 -0.009 0.000 1.469 41 I CB -0.615 37.368 38.000 -0.028 0.000 1.098 41 I HN 0.668 nan 8.210 nan 0.000 0.436 42 G N -0.181 108.632 108.800 0.021 0.000 2.428 42 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.202 42 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.202 42 G C -1.355 173.596 174.900 0.084 0.000 1.247 42 G CA -0.474 44.668 45.100 0.069 0.000 1.020 42 G HN 0.185 nan 8.290 nan 0.000 0.529 43 W N 1.140 122.437 121.300 -0.005 0.000 2.345 43 W HA 0.692 5.351 4.660 -0.001 0.000 0.308 43 W C 0.216 176.732 176.519 -0.006 0.000 1.273 43 W CA -0.372 56.971 57.345 -0.005 0.000 1.243 43 W CB 0.255 29.713 29.460 -0.003 0.000 1.260 43 W HN 0.445 nan 8.180 nan 0.000 0.509 44 I N 5.813 126.046 120.570 -0.563 0.000 2.406 44 I HA 0.096 4.265 4.170 -0.001 0.000 0.290 44 I C 0.314 175.871 176.117 -0.934 0.000 0.999 44 I CA -0.930 60.088 61.300 -0.470 0.000 1.124 44 I CB 1.790 39.609 38.000 -0.301 0.000 1.289 44 I HN 0.228 nan 8.210 nan 0.000 0.441 45 S N 4.758 120.194 115.700 -0.440 0.000 2.437 45 S HA 0.417 4.886 4.470 -0.001 0.000 0.304 45 S C 0.980 175.477 174.600 -0.172 0.000 1.167 45 S CA 0.806 58.867 58.200 -0.231 0.000 1.106 45 S CB -0.491 62.841 63.200 0.220 0.000 1.099 45 S HN 1.086 nan 8.310 nan 0.000 0.524 46 G N 3.277 111.940 108.800 -0.229 0.000 2.211 46 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.201 46 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.201 46 G C 1.150 175.956 174.900 -0.156 0.000 0.997 46 G CA 0.278 45.298 45.100 -0.133 0.000 0.652 46 G HN 1.779 nan 8.290 nan 0.000 0.500 47 G N 0.594 109.242 108.800 -0.254 0.000 2.651 47 G HA2 0.046 4.006 3.960 -0.001 0.000 0.315 47 G HA3 0.046 4.006 3.960 -0.001 0.000 0.315 47 G C 1.710 176.530 174.900 -0.133 0.000 1.258 47 G CA 2.631 47.600 45.100 -0.220 0.000 1.002 47 G HN 1.938 nan 8.290 nan 0.000 0.551 48 A N -1.277 121.488 122.820 -0.091 0.000 1.940 48 A HA 0.162 4.481 4.320 -0.001 0.000 0.219 48 A C 2.749 180.314 177.584 -0.032 0.000 1.176 48 A CA 3.260 55.264 52.037 -0.055 0.000 0.631 48 A CB -0.596 18.390 19.000 -0.023 0.000 0.814 48 A HN 1.407 nan 8.150 nan 0.000 0.446 49 V N -0.381 119.528 119.914 -0.009 0.000 2.490 49 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 49 V C 2.951 179.045 176.094 -0.001 0.000 1.061 49 V CA 1.806 64.136 62.300 0.049 0.000 1.064 49 V CB -1.030 30.825 31.823 0.054 0.000 0.670 49 V HN 0.620 nan 8.190 nan 0.000 0.461 50 A N -0.452 122.341 122.820 -0.045 0.000 1.968 50 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 50 A C 2.316 179.854 177.584 -0.077 0.000 1.169 50 A CA 1.620 53.623 52.037 -0.057 0.000 0.638 50 A CB -0.360 18.595 19.000 -0.075 0.000 0.812 50 A HN 0.350 nan 8.150 nan 0.000 0.446 51 V N -0.644 119.215 119.914 -0.092 0.000 2.407 51 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 51 V C 2.525 178.523 176.094 -0.160 0.000 1.041 51 V CA 1.672 63.902 62.300 -0.115 0.000 1.040 51 V CB -0.540 31.215 31.823 -0.114 0.000 0.671 51 V HN 0.340 nan 8.190 nan 0.000 0.455 52 V N -0.118 119.692 119.914 -0.173 0.000 2.295 52 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 52 V C 2.620 178.518 176.094 -0.327 0.000 1.049 52 V CA 1.805 63.931 62.300 -0.290 0.000 1.024 52 V CB -0.595 31.021 31.823 -0.344 0.000 0.648 52 V HN 0.539 nan 8.190 nan 0.000 0.447 53 E N 0.361 120.437 120.200 -0.206 0.000 2.085 53 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 53 E C 2.335 178.848 176.600 -0.144 0.000 0.994 53 E CA 1.568 57.878 56.400 -0.150 0.000 0.801 53 E CB -0.419 29.260 29.700 -0.035 0.000 0.743 53 E HN 0.587 nan 8.360 nan 0.000 0.453 54 A N 1.323 124.068 122.820 -0.125 0.000 1.898 54 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 54 A C 1.714 179.225 177.584 -0.122 0.000 1.181 54 A CA 0.433 52.410 52.037 -0.099 0.000 0.620 54 A CB -0.548 18.403 19.000 -0.082 0.000 0.819 54 A HN 0.094 nan 8.150 nan 0.000 0.442 58 V N 2.243 122.148 119.914 -0.015 0.000 2.283 58 V HA -0.143 3.977 4.120 -0.001 0.000 0.243 58 V C 2.354 178.458 176.094 0.017 0.000 1.039 58 V CA 1.522 63.816 62.300 -0.011 0.000 1.016 58 V CB -0.319 31.481 31.823 -0.038 0.000 0.650 58 V HN 0.365 nan 8.190 nan 0.000 0.449 59 I N 0.438 121.032 120.570 0.039 0.000 2.252 59 I HA -0.071 4.098 4.170 -0.001 0.000 0.245 59 I C 1.395 177.601 176.117 0.148 0.000 1.102 59 I CA 1.750 63.103 61.300 0.089 0.000 1.385 59 I CB -1.497 36.580 38.000 0.128 0.000 1.064 59 I HN 0.780 nan 8.210 nan 0.000 0.414 60 T N -1.076 113.619 114.554 0.235 0.000 0.541 60 T HA -0.278 4.071 4.350 -0.001 0.000 0.774 60 T C 0.863 175.709 174.700 0.242 0.000 0.992 60 T CA 0.830 63.101 62.100 0.286 0.000 4.077 60 T CB -0.802 68.142 68.868 0.126 0.000 2.303 60 T HN 0.458 nan 8.240 nan 0.000 0.398 61 E N 0.591 120.818 120.200 0.045 0.000 2.333 61 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 61 E C 2.034 178.481 176.600 -0.254 0.000 1.007 61 E CA 1.465 57.656 56.400 -0.349 0.000 0.845 61 E CB -0.134 29.420 29.700 -0.244 0.000 0.766 61 E HN 0.756 nan 8.360 nan 0.000 0.507 62 E N -0.151 119.986 120.200 -0.105 0.000 2.299 62 E HA 0.018 4.367 4.350 -0.001 0.000 0.193 62 E C 0.968 177.525 176.600 -0.070 0.000 0.998 62 E CA 0.192 56.538 56.400 -0.091 0.000 0.851 62 E CB 0.423 30.099 29.700 -0.040 0.000 0.795 62 E HN 0.087 nan 8.360 nan 0.000 0.492 63 G N 0.132 108.921 108.800 -0.019 0.000 2.671 63 G HA2 0.440 4.399 3.960 -0.001 0.000 0.275 63 G HA3 0.440 4.399 3.960 -0.001 0.000 0.275 63 G C -0.609 174.319 174.900 0.046 0.000 1.368 63 G CA -0.311 44.813 45.100 0.040 0.000 1.044 63 G HN -0.061 nan 8.290 nan 0.000 0.543 64 T N 0.094 114.728 114.554 0.132 0.000 2.971 64 T HA 0.458 4.807 4.350 -0.001 0.000 0.304 64 T C -0.645 174.185 174.700 0.218 0.000 1.038 64 T CA -0.131 62.076 62.100 0.179 0.000 1.007 64 T CB 1.444 70.416 68.868 0.172 0.000 1.055 64 T HN 0.365 nan 8.240 nan 0.000 0.451 65 I N 3.752 124.517 120.570 0.324 0.000 2.354 65 I HA 0.526 4.696 4.170 -0.001 0.000 0.292 65 I C -0.597 175.662 176.117 0.237 0.000 0.989 65 I CA -0.732 60.683 61.300 0.191 0.000 1.188 65 I CB 1.110 39.160 38.000 0.083 0.000 1.342 65 I HN 0.496 nan 8.210 nan 0.000 0.457 69 T N -2.995 111.446 114.554 -0.187 0.000 3.483 69 T HA 0.279 4.628 4.350 -0.001 0.000 0.258 69 T C 0.179 174.852 174.700 -0.045 0.000 1.013 69 T CA -0.493 61.590 62.100 -0.028 0.000 1.078 69 T CB 0.028 68.949 68.868 0.089 0.000 1.111 69 T HN 0.396 nan 8.240 nan 0.000 0.538 70 Q N 1.818 121.546 119.800 -0.119 0.000 2.349 70 Q HA 0.329 4.668 4.340 -0.001 0.000 0.287 70 Q C 0.203 176.200 176.000 -0.005 0.000 1.044 70 Q CA 0.129 55.875 55.803 -0.094 0.000 0.918 70 Q CB 0.504 29.169 28.738 -0.123 0.000 1.242 70 Q HN 0.696 nan 8.270 nan 0.000 0.405 71 S N -1.169 114.547 115.700 0.026 0.000 2.300 71 S HA 0.128 4.597 4.470 -0.001 0.000 0.172 71 S C 0.476 175.124 174.600 0.079 0.000 1.484 71 S CA -0.329 57.918 58.200 0.079 0.000 1.265 71 S CB 0.496 63.803 63.200 0.178 0.000 1.313 71 S HN 0.608 nan 8.310 nan 0.000 0.387 72 S N 0.863 116.584 115.700 0.035 0.000 2.507 72 S HA -0.133 4.336 4.470 -0.001 0.000 0.235 72 S C 1.133 175.780 174.600 0.079 0.000 0.988 72 S CA 0.858 59.090 58.200 0.053 0.000 0.944 72 S CB -0.582 62.614 63.200 -0.006 0.000 0.762 72 S HN 0.715 nan 8.310 nan 0.000 0.526 73 D N 1.010 121.436 120.400 0.042 0.000 2.363 73 D HA 0.049 4.688 4.640 -0.001 0.000 0.226 73 D C 1.165 177.645 176.300 0.299 0.000 1.020 73 D CA 0.058 54.082 54.000 0.041 0.000 0.892 73 D CB -0.353 40.421 40.800 -0.042 0.000 0.900 73 D HN 0.378 nan 8.370 nan 0.000 0.531 74 L N 0.714 122.113 121.223 0.294 0.000 2.567 74 L HA 0.124 4.463 4.340 -0.001 0.000 0.225 74 L C 0.976 178.095 176.870 0.414 0.000 1.119 74 L CA 0.103 55.147 54.840 0.341 0.000 0.871 74 L CB -0.264 41.947 42.059 0.253 0.000 1.036 74 L HN -0.018 nan 8.230 nan 0.000 0.459 75 S N -2.129 113.856 115.700 0.474 0.000 2.634 75 S HA 0.138 4.607 4.470 -0.001 0.000 0.261 75 S C 0.097 174.959 174.600 0.436 0.000 1.271 75 S CA -0.847 57.620 58.200 0.443 0.000 0.985 75 S CB 0.860 64.322 63.200 0.435 0.000 0.968 75 S HN 0.128 nan 8.310 nan 0.000 0.568 76 D N 1.566 122.115 120.400 0.249 0.000 2.371 76 D HA 0.198 4.838 4.640 -0.001 0.000 0.256 76 D C -1.519 174.358 176.300 -0.705 0.000 1.193 76 D CA -1.863 52.111 54.000 -0.044 0.000 0.881 76 D CB 1.245 42.055 40.800 0.017 0.000 1.143 76 D HN 0.241 nan 8.370 nan 0.000 0.473 77 P HA -0.057 nan 4.420 nan 0.000 0.245 77 P C 0.961 177.158 177.300 -1.838 0.000 1.212 77 P CA 0.495 62.190 63.100 -2.343 0.000 0.774 77 P CB -0.048 30.405 31.700 -2.078 0.000 0.999 78 K N -0.976 118.361 120.400 -1.771 0.000 2.439 78 K HA -0.116 4.204 4.320 -0.001 0.000 0.197 78 K C 0.971 176.994 176.600 -0.962 0.000 1.041 78 K CA 0.929 56.019 56.287 -1.995 0.000 0.970 78 K CB -0.612 31.081 32.500 -1.345 0.000 0.773 78 K HN 0.195 nan 8.250 nan 0.000 0.479 79 H N -0.712 118.024 119.070 -0.557 0.000 2.652 79 H HA 0.115 4.670 4.556 -0.001 0.000 0.274 79 H C -0.431 174.929 175.328 0.054 0.000 1.021 79 H CA -0.418 55.522 56.048 -0.181 0.000 1.187 79 H CB 0.094 29.797 29.762 -0.098 0.000 1.505 79 H HN 0.169 nan 8.280 nan 0.000 0.530 80 W N 2.864 124.113 121.300 -0.086 0.000 2.419 80 W HA 0.182 4.841 4.660 -0.001 0.000 0.312 80 W C 1.058 177.580 176.519 0.006 0.000 1.323 80 W CA -0.460 56.869 57.345 -0.026 0.000 1.293 80 W CB 0.197 29.641 29.460 -0.028 0.000 1.324 80 W HN 0.054 nan 8.180 nan 0.000 0.512 81 S N 1.905 117.741 115.700 0.227 0.000 2.603 81 S HA 0.256 4.725 4.470 -0.001 0.000 0.232 81 S C 0.244 174.902 174.600 0.096 0.000 1.016 81 S CA -0.633 57.654 58.200 0.144 0.000 0.976 81 S CB 0.207 63.471 63.200 0.107 0.000 0.921 81 S HN 0.504 nan 8.310 nan 0.000 0.516 82 R N 0.728 121.274 120.500 0.077 0.000 3.119 82 R HA 0.426 4.766 4.340 -0.001 0.000 0.294 82 R C -3.458 172.827 176.300 -0.026 0.000 1.267 82 R CA -0.961 55.156 56.100 0.028 0.000 1.078 82 R CB -0.457 29.854 30.300 0.018 0.000 1.320 82 R HN 0.131 nan 8.270 nan 0.000 0.380 83 P HA 0.542 nan 4.420 nan 0.000 0.282 83 P C -2.727 174.639 177.300 0.111 0.000 1.259 83 P CA -1.596 61.523 63.100 0.033 0.000 0.826 83 P CB 0.776 32.489 31.700 0.022 0.000 1.064 84 P HA 0.275 nan 4.420 nan 0.000 0.280 84 P C -0.773 176.634 177.300 0.180 0.000 1.272 84 P CA -0.468 62.774 63.100 0.236 0.000 0.819 84 P CB 0.937 32.750 31.700 0.189 0.000 1.122 85 V N -3.886 116.177 119.914 0.248 0.000 3.001 85 V HA 0.651 4.770 4.120 -0.001 0.000 0.314 85 V C -2.827 173.181 176.094 -0.142 0.000 1.099 85 V CA -3.126 59.153 62.300 -0.036 0.000 0.989 85 V CB 0.933 32.850 31.823 0.157 0.000 1.040 85 V HN 0.275 nan 8.190 nan 0.000 0.434 86 P HA 0.074 nan 4.420 nan 0.000 0.265 86 P C 0.656 177.599 177.300 -0.596 0.000 1.187 86 P CA 0.425 63.145 63.100 -0.633 0.000 0.766 86 P CB 0.489 31.643 31.700 -0.911 0.000 0.820 87 E N 2.743 122.467 120.200 -0.794 0.000 2.268 87 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 87 E C 1.412 177.495 176.600 -0.863 0.000 0.995 87 E CA 0.797 56.268 56.400 -1.547 0.000 0.836 87 E CB 0.098 28.999 29.700 -1.333 0.000 0.763 87 E HN 0.570 nan 8.360 nan 0.000 0.491 88 E N -0.360 119.617 120.200 -0.373 0.000 2.268 88 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 88 E C 1.075 177.754 176.600 0.133 0.000 0.995 88 E CA 0.587 56.934 56.400 -0.088 0.000 0.836 88 E CB -0.332 29.376 29.700 0.014 0.000 0.763 88 E HN 0.380 nan 8.360 nan 0.000 0.491 89 W N 0.206 121.422 121.300 -0.140 0.000 2.800 89 W HA 0.080 4.740 4.660 -0.001 0.000 0.249 89 W C 1.420 178.008 176.519 0.115 0.000 1.294 89 W CA -0.630 56.729 57.345 0.024 0.000 1.402 89 W CB -0.758 28.770 29.460 0.114 0.000 1.126 89 W HN 0.202 nan 8.180 nan 0.000 0.652 90 W N 0.360 121.682 121.300 0.038 0.000 2.355 90 W HA -0.168 4.491 4.660 -0.001 0.000 0.309 90 W C 2.360 178.757 176.519 -0.202 0.000 1.206 90 W CA 1.111 58.375 57.345 -0.135 0.000 1.284 90 W CB -1.694 27.656 29.460 -0.184 0.000 1.145 90 W HN -0.037 nan 8.180 nan 0.000 0.502 91 Q N 0.251 120.095 119.800 0.073 0.000 2.172 91 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 91 Q C 2.060 177.993 176.000 -0.112 0.000 0.964 91 Q CA 1.390 57.149 55.803 -0.074 0.000 0.855 91 Q CB -0.718 27.987 28.738 -0.055 0.000 0.918 91 Q HN 0.335 nan 8.270 nan 0.000 0.444 92 I N -0.476 120.068 120.570 -0.043 0.000 2.226 92 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 92 I C 1.928 177.996 176.117 -0.082 0.000 1.100 92 I CA 0.951 62.215 61.300 -0.060 0.000 1.374 92 I CB -0.180 37.786 38.000 -0.056 0.000 1.057 92 I HN 0.205 nan 8.210 nan 0.000 0.413 93 I N 0.183 120.712 120.570 -0.068 0.000 2.202 93 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 93 I C 2.655 178.630 176.117 -0.237 0.000 1.091 93 I CA 1.368 62.620 61.300 -0.080 0.000 1.368 93 I CB -0.309 37.658 38.000 -0.055 0.000 1.058 93 I HN 0.112 nan 8.210 nan 0.000 0.410 94 R N 0.376 120.586 120.500 -0.483 0.000 2.120 94 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 94 R C 1.421 177.370 176.300 -0.586 0.000 1.123 94 R CA 1.327 56.797 56.100 -1.049 0.000 0.975 94 R CB -0.280 29.247 30.300 -1.288 0.000 0.866 94 R HN 0.345 nan 8.270 nan 0.000 0.446 95 D N -0.679 119.542 120.400 -0.299 0.000 2.347 95 D HA -0.001 4.638 4.640 -0.001 0.000 0.213 95 D C 0.959 177.233 176.300 -0.044 0.000 0.985 95 D CA 0.774 54.693 54.000 -0.135 0.000 0.879 95 D CB 0.177 40.915 40.800 -0.103 0.000 0.919 95 D HN 0.199 nan 8.370 nan 0.000 0.526 96 N N -0.703 117.977 118.700 -0.033 0.000 2.218 96 N HA 0.006 4.745 4.740 -0.001 0.000 0.224 96 N C 0.122 175.672 175.510 0.067 0.000 1.248 96 N CA -0.041 53.018 53.050 0.016 0.000 0.875 96 N CB 1.873 40.355 38.487 -0.009 0.000 1.165 96 N HN -0.040 nan 8.380 nan 0.000 0.485 97 V N 4.651 124.629 119.914 0.106 0.000 2.673 97 V HA 0.143 4.262 4.120 -0.001 0.000 0.303 97 V C -2.178 174.024 176.094 0.181 0.000 1.046 97 V CA -0.990 61.411 62.300 0.169 0.000 1.126 97 V CB 0.885 32.864 31.823 0.260 0.000 0.934 97 V HN 0.042 nan 8.190 nan 0.000 0.487 98 P HA 0.310 nan 4.420 nan 0.000 0.277 98 P C -0.701 176.692 177.300 0.156 0.000 1.240 98 P CA -0.292 62.884 63.100 0.126 0.000 0.798 98 P CB 0.732 32.480 31.700 0.079 0.000 0.979 99 A N 2.992 125.896 122.820 0.139 0.000 2.531 99 A HA 0.094 4.413 4.320 -0.001 0.000 0.236 99 A C 0.031 177.706 177.584 0.151 0.000 1.062 99 A CA -0.126 52.001 52.037 0.150 0.000 0.760 99 A CB -0.781 18.287 19.000 0.114 0.000 0.995 99 A HN 0.555 nan 8.150 nan 0.000 0.501 100 F N 1.497 121.472 119.950 0.042 0.000 2.572 100 F HA 0.311 4.837 4.527 -0.001 0.000 0.370 100 F C 0.447 176.274 175.800 0.044 0.000 1.103 100 F CA 0.730 58.751 58.000 0.035 0.000 1.286 100 F CB 0.426 39.432 39.000 0.011 0.000 1.105 100 F HN 0.649 nan 8.300 nan 0.000 0.583 101 E N 7.785 127.551 120.200 -0.724 0.000 2.278 101 E HA 0.181 4.530 4.350 -0.001 0.000 0.272 101 E C -2.146 173.954 176.600 -0.834 0.000 0.890 101 E CA -1.882 54.181 56.400 -0.562 0.000 0.770 101 E CB 1.943 31.568 29.700 -0.124 0.000 1.212 101 E HN 0.329 nan 8.360 nan 0.000 0.415 102 P HA -0.222 nan 4.420 nan 0.000 0.216 102 P C 0.945 178.189 177.300 -0.093 0.000 1.150 102 P CA 1.463 64.357 63.100 -0.342 0.000 0.837 102 P CB 0.001 31.739 31.700 0.063 0.000 0.786 103 H N -1.651 117.299 119.070 -0.201 0.000 2.556 103 H HA 0.213 4.768 4.556 -0.001 0.000 0.268 103 H C 1.513 176.770 175.328 -0.119 0.000 0.996 103 H CA 0.278 56.256 56.048 -0.117 0.000 1.157 103 H CB -0.891 28.823 29.762 -0.080 0.000 1.355 103 H HN 0.218 nan 8.280 nan 0.000 0.597 104 I N 0.208 120.569 120.570 -0.348 0.000 3.878 104 I HA 0.015 4.184 4.170 -0.001 0.000 0.273 104 I C 0.159 176.154 176.117 -0.204 0.000 1.165 104 I CA 0.171 61.266 61.300 -0.343 0.000 1.360 104 I CB 0.360 38.093 38.000 -0.446 0.000 1.539 104 I HN -0.079 nan 8.210 nan 0.000 0.447 105 T N 4.924 119.337 114.554 -0.236 0.000 2.817 105 T HA 0.162 4.511 4.350 -0.001 0.000 0.295 105 T C -2.341 172.361 174.700 0.003 0.000 0.958 105 T CA -0.651 61.391 62.100 -0.096 0.000 1.157 105 T CB 0.256 69.091 68.868 -0.055 0.000 0.898 105 T HN -0.052 nan 8.240 nan 0.000 0.536 106 P HA 0.233 nan 4.420 nan 0.000 0.274 106 P C 0.374 177.714 177.300 0.067 0.000 1.231 106 P CA -0.600 62.522 63.100 0.036 0.000 0.790 106 P CB 0.331 32.043 31.700 0.021 0.000 0.951 107 T N -1.936 112.654 114.554 0.060 0.000 2.816 107 T HA 0.713 5.062 4.350 -0.001 0.000 0.282 107 T C 0.157 174.874 174.700 0.028 0.000 0.993 107 T CA -0.635 61.497 62.100 0.053 0.000 0.994 107 T CB 0.239 69.133 68.868 0.043 0.000 1.025 107 T HN 0.583 nan 8.240 nan 0.000 0.529 108 R N -0.117 120.391 120.500 0.013 0.000 2.575 108 R HA 0.878 5.217 4.340 -0.001 0.000 0.293 108 R C 0.366 176.655 176.300 -0.017 0.000 0.983 108 R CA -0.218 55.877 56.100 -0.009 0.000 0.887 108 R CB 0.169 30.453 30.300 -0.026 0.000 1.184 108 R HN 2.462 nan 8.270 nan 0.000 0.445 112 K N -0.425 119.973 120.400 -0.004 0.000 2.148 112 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 112 K C 2.410 179.013 176.600 0.005 0.000 1.050 112 K CA 1.205 57.492 56.287 -0.001 0.000 0.942 112 K CB -0.072 32.418 32.500 -0.017 0.000 0.724 112 K HN 0.221 nan 8.250 nan 0.000 0.446 113 V N 0.840 120.746 119.914 -0.012 0.000 2.358 113 V HA -0.200 3.920 4.120 -0.001 0.000 0.246 113 V C 2.212 178.322 176.094 0.026 0.000 1.047 113 V CA 1.341 63.627 62.300 -0.023 0.000 1.035 113 V CB -0.221 31.555 31.823 -0.078 0.000 0.658 113 V HN 0.065 nan 8.190 nan 0.000 0.452 114 V N -0.365 119.567 119.914 0.031 0.000 2.295 114 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 114 V C 2.635 178.815 176.094 0.143 0.000 1.049 114 V CA 1.804 64.162 62.300 0.097 0.000 1.024 114 V CB -0.572 31.285 31.823 0.056 0.000 0.648 114 V HN 0.518 nan 8.190 nan 0.000 0.447 115 E N -0.769 119.483 120.200 0.086 0.000 2.118 115 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 115 E C 2.266 178.923 176.600 0.094 0.000 0.992 115 E CA 1.679 58.124 56.400 0.075 0.000 0.804 115 E CB -0.689 29.037 29.700 0.043 0.000 0.741 115 E HN 0.690 nan 8.360 nan 0.000 0.458 116 C N 0.104 119.472 119.300 0.113 0.000 2.476 116 C HA -0.086 4.374 4.460 -0.001 0.000 0.278 116 C C 2.595 177.737 174.990 0.253 0.000 1.274 116 C CA 0.390 59.502 59.018 0.156 0.000 1.713 116 C CB -1.370 26.452 27.740 0.137 0.000 2.039 116 C HN 0.419 nan 8.230 nan 0.000 0.484 117 F N 2.138 122.108 119.950 0.033 0.000 2.095 117 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 117 F C 2.559 178.409 175.800 0.083 0.000 1.104 117 F CA 2.266 60.247 58.000 -0.032 0.000 1.232 117 F CB -0.793 38.145 39.000 -0.104 0.000 0.987 117 F HN 0.187 nan 8.300 nan 0.000 0.475 118 R N -0.253 120.270 120.500 0.039 0.000 2.170 118 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 118 R C 1.849 178.133 176.300 -0.028 0.000 1.145 118 R CA 1.951 58.033 56.100 -0.030 0.000 0.984 118 R CB -0.570 29.769 30.300 0.064 0.000 0.869 118 R HN 0.523 nan 8.270 nan 0.000 0.455 119 T N -3.452 111.122 114.554 0.034 0.000 3.060 119 T HA 0.068 4.418 4.350 -0.001 0.000 0.249 119 T C 0.437 175.149 174.700 0.020 0.000 1.079 119 T CA -0.363 61.751 62.100 0.023 0.000 1.013 119 T CB -0.116 68.760 68.868 0.013 0.000 0.975 119 T HN 0.119 nan 8.240 nan 0.000 0.518 120 Y N 3.379 123.608 120.300 -0.120 0.000 2.411 120 Y HA 0.302 4.851 4.550 -0.001 0.000 0.333 120 Y C -1.839 174.030 175.900 -0.051 0.000 1.186 120 Y CA -2.387 55.653 58.100 -0.100 0.000 1.381 120 Y CB 0.564 38.924 38.460 -0.166 0.000 1.273 120 Y HN 0.109 nan 8.280 nan 0.000 0.546 121 P HA -0.142 nan 4.420 nan 0.000 0.262 121 P C -0.447 176.987 177.300 0.223 0.000 1.182 121 P CA 0.589 63.753 63.100 0.108 0.000 0.761 121 P CB 0.425 32.171 31.700 0.077 0.000 0.795 122 N N -1.090 117.697 118.700 0.145 0.000 2.909 122 N HA -0.126 4.613 4.740 -0.001 0.000 0.242 122 N C -0.311 175.300 175.510 0.168 0.000 0.975 122 N CA 0.673 53.804 53.050 0.135 0.000 0.921 122 N CB -1.926 36.649 38.487 0.146 0.000 1.112 122 N HN 0.223 nan 8.380 nan 0.000 0.581 123 V N 1.462 121.470 119.914 0.157 0.000 2.583 123 V HA 0.406 4.526 4.120 -0.001 0.000 0.287 123 V C 0.865 176.963 176.094 0.007 0.000 1.051 123 V CA -0.566 61.749 62.300 0.026 0.000 1.010 123 V CB 1.625 33.293 31.823 -0.259 0.000 0.988 123 V HN 0.137 nan 8.190 nan 0.000 0.478 124 V N 3.362 123.292 119.914 0.027 0.000 2.680 124 V HA 0.747 4.866 4.120 -0.001 0.000 0.309 124 V C -0.439 175.707 176.094 0.088 0.000 1.052 124 V CA -1.035 61.295 62.300 0.050 0.000 0.908 124 V CB 1.744 33.597 31.823 0.051 0.000 1.001 124 V HN 0.877 nan 8.190 nan 0.000 0.431 125 R N 2.701 123.266 120.500 0.109 0.000 2.562 125 R HA 0.660 4.999 4.340 -0.001 0.000 0.298 125 R C 0.329 176.749 176.300 0.201 0.000 0.961 125 R CA 0.017 56.221 56.100 0.174 0.000 0.881 125 R CB 2.054 32.464 30.300 0.183 0.000 1.159 125 R HN 1.163 nan 8.270 nan 0.000 0.450 126 S N 2.251 118.091 115.700 0.234 0.000 2.596 126 S HA 0.080 4.549 4.470 -0.001 0.000 0.260 126 S C 0.119 174.869 174.600 0.249 0.000 1.336 126 S CA -0.589 57.739 58.200 0.212 0.000 0.993 126 S CB 0.810 64.144 63.200 0.223 0.000 0.923 126 S HN 0.671 nan 8.310 nan 0.000 0.567 127 N N 1.283 120.093 118.700 0.183 0.000 2.955 127 N HA 0.251 4.990 4.740 -0.001 0.000 0.242 127 N C -1.403 174.105 175.510 -0.003 0.000 1.123 127 N CA -0.206 52.952 53.050 0.181 0.000 0.949 127 N CB -0.320 38.249 38.487 0.138 0.000 1.214 127 N HN 0.740 nan 8.380 nan 0.000 0.504 128 H N 2.756 121.634 119.070 -0.321 0.000 2.877 128 H HA 0.295 4.850 4.556 -0.001 0.000 0.347 128 H C -2.209 172.486 175.328 -1.055 0.000 1.042 128 H CA -1.514 54.246 56.048 -0.480 0.000 1.276 128 H CB 2.758 32.367 29.762 -0.254 0.000 1.681 128 H HN 0.245 nan 8.280 nan 0.000 0.521 129 P HA -0.010 nan 4.420 nan 0.000 0.229 129 P C 0.866 177.955 177.300 -0.351 0.000 1.160 129 P CA 0.616 63.197 63.100 -0.864 0.000 0.777 129 P CB 1.031 32.510 31.700 -0.369 0.000 0.814 130 L N -2.375 118.819 121.223 -0.049 0.000 2.694 130 L HA 0.381 4.720 4.340 -0.001 0.000 0.228 130 L C 1.810 178.704 176.870 0.042 0.000 1.048 130 L CA 0.776 55.683 54.840 0.112 0.000 0.887 130 L CB -0.345 41.861 42.059 0.244 0.000 1.265 130 L HN -0.088 nan 8.230 nan 0.000 0.492 131 G N 0.651 109.486 108.800 0.058 0.000 4.547 131 G HA2 0.209 4.169 3.960 -0.001 0.000 0.301 131 G HA3 0.209 4.169 3.960 -0.001 0.000 0.301 131 G C 0.246 174.997 174.900 -0.248 0.000 1.240 131 G CA 0.013 44.975 45.100 -0.230 0.000 0.970 131 G HN 0.183 nan 8.290 nan 0.000 0.574 132 S N -0.284 115.321 115.700 -0.158 0.000 2.600 132 S HA 0.727 5.196 4.470 -0.001 0.000 0.265 132 S C -0.505 173.999 174.600 -0.160 0.000 1.325 132 S CA -0.263 57.926 58.200 -0.019 0.000 1.002 132 S CB 1.105 64.342 63.200 0.062 0.000 0.921 132 S HN 0.096 nan 8.310 nan 0.000 0.554 133 F N -0.355 119.646 119.950 0.085 0.000 2.577 133 F HA 0.740 5.266 4.527 -0.001 0.000 0.318 133 F C 0.409 176.298 175.800 0.149 0.000 1.065 133 F CA -0.901 57.165 58.000 0.110 0.000 0.929 133 F CB 2.174 41.227 39.000 0.089 0.000 1.237 133 F HN 0.910 nan 8.300 nan 0.000 0.468 134 A N 1.238 124.288 122.820 0.383 0.000 2.380 134 A HA 0.979 5.298 4.320 -0.001 0.000 0.315 134 A C -1.328 176.520 177.584 0.440 0.000 1.101 134 A CA -0.511 51.719 52.037 0.321 0.000 0.771 134 A CB 1.402 20.529 19.000 0.211 0.000 1.287 134 A HN 1.095 nan 8.150 nan 0.000 0.436 135 A N 0.026 123.037 122.820 0.318 0.000 2.572 135 A HA 0.759 5.078 4.320 -0.001 0.000 0.295 135 A C -1.653 176.144 177.584 0.355 0.000 1.072 135 A CA -0.305 51.969 52.037 0.396 0.000 0.691 135 A CB 0.930 20.087 19.000 0.261 0.000 1.291 135 A HN 1.732 nan 8.150 nan 0.000 0.404 136 W N 1.137 122.586 121.300 0.249 0.000 3.129 136 W HA 0.558 5.217 4.660 -0.001 0.000 0.333 136 W C 0.283 176.871 176.519 0.114 0.000 1.141 136 W CA 0.908 58.336 57.345 0.138 0.000 1.224 136 W CB 1.682 31.257 29.460 0.192 0.000 1.393 136 W HN 2.083 nan 8.180 nan 0.000 0.499 137 G N 3.366 111.788 108.800 -0.631 0.000 2.416 137 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.203 137 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.203 137 G C 0.516 175.193 174.900 -0.371 0.000 1.227 137 G CA -0.086 44.593 45.100 -0.701 0.000 1.041 137 G HN 0.881 nan 8.290 nan 0.000 0.546 138 R N -0.234 120.072 120.500 -0.322 0.000 2.073 138 R HA -0.015 4.324 4.340 -0.001 0.000 0.234 138 R C 1.920 177.974 176.300 -0.410 0.000 1.134 138 R CA 2.317 58.176 56.100 -0.402 0.000 0.952 138 R CB -0.317 29.677 30.300 -0.509 0.000 0.850 138 R HN 0.711 nan 8.270 nan 0.000 0.433 139 H N -1.013 118.028 119.070 -0.047 0.000 2.505 139 H HA 0.321 4.876 4.556 -0.001 0.000 0.286 139 H C 1.263 176.587 175.328 -0.006 0.000 1.072 139 H CA 0.106 56.141 56.048 -0.021 0.000 1.141 139 H CB 0.985 30.745 29.762 -0.004 0.000 1.550 139 H HN 0.348 nan 8.280 nan 0.000 0.547 140 A N 1.015 123.864 122.820 0.048 0.000 1.892 140 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 140 A C 2.085 179.706 177.584 0.062 0.000 1.188 140 A CA 1.974 54.048 52.037 0.063 0.000 0.631 140 A CB -0.169 18.837 19.000 0.011 0.000 0.822 140 A HN 0.491 nan 8.150 nan 0.000 0.447 141 E N -1.146 119.074 120.200 0.034 0.000 2.046 141 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 141 E C 2.151 178.776 176.600 0.043 0.000 0.982 141 E CA 1.036 57.455 56.400 0.033 0.000 0.800 141 E CB -0.170 29.537 29.700 0.012 0.000 0.756 141 E HN 0.805 nan 8.360 nan 0.000 0.449 142 E N 0.823 121.056 120.200 0.055 0.000 2.097 142 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 142 E C 2.012 178.632 176.600 0.033 0.000 1.000 142 E CA 1.039 57.470 56.400 0.052 0.000 0.804 142 E CB -0.029 29.722 29.700 0.086 0.000 0.740 142 E HN 0.223 nan 8.360 nan 0.000 0.454 143 I N 0.430 121.027 120.570 0.045 0.000 2.500 143 I HA -0.170 3.999 4.170 -0.001 0.000 0.252 143 I C 2.376 178.492 176.117 -0.002 0.000 1.142 143 I CA 1.494 62.799 61.300 0.009 0.000 1.451 143 I CB -0.042 37.973 38.000 0.024 0.000 1.093 143 I HN 0.280 nan 8.210 nan 0.000 0.430 144 T N -1.768 112.811 114.554 0.040 0.000 3.037 144 T HA 0.148 4.497 4.350 -0.001 0.000 0.251 144 T C 0.742 175.479 174.700 0.062 0.000 1.079 144 T CA -0.055 62.086 62.100 0.068 0.000 1.067 144 T CB -0.745 68.190 68.868 0.112 0.000 0.948 144 T HN 0.102 nan 8.240 nan 0.000 0.496 145 V N 0.435 120.374 119.914 0.041 0.000 2.881 145 V HA 0.381 4.501 4.120 -0.001 0.000 0.303 145 V C 0.278 176.388 176.094 0.026 0.000 1.070 145 V CA -1.000 61.322 62.300 0.036 0.000 1.074 145 V CB -0.033 31.805 31.823 0.025 0.000 1.012 145 V HN 0.481 nan 8.190 nan 0.000 0.482 146 N N 0.611 119.327 118.700 0.026 0.000 2.721 146 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 146 N C 0.244 175.765 175.510 0.018 0.000 1.072 146 N CA 1.503 54.563 53.050 0.017 0.000 0.710 146 N CB -0.859 37.632 38.487 0.008 0.000 0.993 146 N HN 1.096 nan 8.380 nan 0.000 0.547 147 Q N 0.375 120.196 119.800 0.036 0.000 2.300 147 Q HA 0.164 4.504 4.340 -0.001 0.000 0.280 147 Q C 0.138 176.168 176.000 0.050 0.000 1.033 147 Q CA 0.206 56.037 55.803 0.046 0.000 0.903 147 Q CB 0.596 29.388 28.738 0.090 0.000 1.195 147 Q HN 0.307 nan 8.270 nan 0.000 0.386 148 S N 2.926 118.649 115.700 0.039 0.000 2.572 148 S HA 0.022 4.491 4.470 -0.001 0.000 0.279 148 S C 0.823 175.467 174.600 0.073 0.000 1.341 148 S CA -0.653 57.565 58.200 0.030 0.000 1.043 148 S CB 0.643 63.857 63.200 0.024 0.000 0.887 148 S HN 0.685 nan 8.310 nan 0.000 0.516 149 L N 5.012 126.210 121.223 -0.043 0.000 1.993 149 L HA 0.157 4.497 4.340 -0.001 0.000 0.206 149 L C 1.451 178.267 176.870 -0.090 0.000 1.074 149 L CA 1.675 56.365 54.840 -0.250 0.000 0.746 149 L CB -1.012 40.714 42.059 -0.555 0.000 0.896 149 L HN 0.689 nan 8.230 nan 0.000 0.435 153 L N 2.540 123.774 121.223 0.018 0.000 2.818 153 L HA 0.542 4.881 4.340 -0.001 0.000 0.243 153 L C 1.433 178.340 176.870 0.061 0.000 1.185 153 L CA 0.042 54.868 54.840 -0.022 0.000 0.988 153 L CB 0.229 42.108 42.059 -0.301 0.000 1.292 153 L HN 0.497 nan 8.230 nan 0.000 0.519 154 G N -0.307 108.540 108.800 0.078 0.000 2.624 154 G HA2 0.055 4.014 3.960 -0.001 0.000 0.217 154 G HA3 0.055 4.014 3.960 -0.001 0.000 0.217 154 G C 0.730 175.627 174.900 -0.006 0.000 1.506 154 G CA -0.197 44.935 45.100 0.053 0.000 1.072 154 G HN 0.097 nan 8.290 nan 0.000 0.568 155 E N 0.063 120.253 120.200 -0.017 0.000 2.347 155 E HA -0.039 4.310 4.350 -0.001 0.000 0.196 155 E C 1.274 177.851 176.600 -0.038 0.000 1.008 155 E CA 0.576 56.949 56.400 -0.045 0.000 0.852 155 E CB 0.295 29.968 29.700 -0.045 0.000 0.783 155 E HN 0.583 nan 8.360 nan 0.000 0.505 156 E N 0.955 121.142 120.200 -0.022 0.000 2.496 156 E HA 0.050 4.399 4.350 -0.001 0.000 0.202 156 E C -0.139 176.445 176.600 -0.027 0.000 1.021 156 E CA -0.271 56.117 56.400 -0.020 0.000 1.015 156 E CB 0.582 30.278 29.700 -0.007 0.000 1.102 156 E HN 0.040 nan 8.360 nan 0.000 0.452 157 S N -1.392 114.278 115.700 -0.050 0.000 2.704 157 S HA 0.399 4.869 4.470 -0.001 0.000 0.305 157 S C -2.154 172.342 174.600 -0.174 0.000 1.107 157 S CA -1.506 56.643 58.200 -0.085 0.000 0.993 157 S CB 1.812 64.970 63.200 -0.071 0.000 1.110 157 S HN -0.251 nan 8.310 nan 0.000 0.534 158 P HA -0.022 nan 4.420 nan 0.000 0.219 158 P C 1.347 178.378 177.300 -0.448 0.000 1.146 158 P CA 0.972 63.789 63.100 -0.470 0.000 0.808 158 P CB -0.107 31.081 31.700 -0.853 0.000 0.779 159 L N -1.180 119.779 121.223 -0.440 0.000 2.046 159 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 159 L C 2.651 179.475 176.870 -0.077 0.000 1.077 159 L CA 1.330 56.047 54.840 -0.206 0.000 0.747 159 L CB -0.629 41.379 42.059 -0.085 0.000 0.896 159 L HN -0.088 nan 8.230 nan 0.000 0.432 160 R N 0.917 121.365 120.500 -0.086 0.000 2.115 160 R HA -0.141 4.199 4.340 -0.001 0.000 0.230 160 R C 2.064 178.364 176.300 0.000 0.000 1.111 160 R CA 1.459 57.532 56.100 -0.046 0.000 0.976 160 R CB -0.153 30.101 30.300 -0.076 0.000 0.870 160 R HN 0.076 nan 8.270 nan 0.000 0.445 161 K N -0.079 120.291 120.400 -0.049 0.000 2.057 161 K HA 0.054 4.373 4.320 -0.001 0.000 0.206 161 K C 1.884 178.464 176.600 -0.033 0.000 1.050 161 K CA 1.546 57.807 56.287 -0.044 0.000 0.935 161 K CB -0.172 32.288 32.500 -0.066 0.000 0.715 161 K HN 0.172 nan 8.250 nan 0.000 0.439 162 I N -0.553 119.996 120.570 -0.034 0.000 2.179 162 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 162 I C 1.978 178.100 176.117 0.009 0.000 1.088 162 I CA 1.205 62.495 61.300 -0.018 0.000 1.357 162 I CB -0.265 37.725 38.000 -0.017 0.000 1.051 162 I HN 0.157 nan 8.210 nan 0.000 0.409 163 Y N 2.035 122.290 120.300 -0.076 0.000 2.081 163 Y HA -0.373 4.176 4.550 -0.001 0.000 0.280 163 Y C 2.203 178.062 175.900 -0.069 0.000 1.163 163 Y CA 2.066 60.125 58.100 -0.068 0.000 1.135 163 Y CB -0.224 38.202 38.460 -0.058 0.000 0.970 163 Y HN 0.201 nan 8.280 nan 0.000 0.498 164 D N -0.012 120.486 120.400 0.163 0.000 2.263 164 D HA -0.149 4.491 4.640 -0.001 0.000 0.208 164 D C 1.756 178.026 176.300 -0.049 0.000 0.971 164 D CA 1.274 55.316 54.000 0.069 0.000 0.867 164 D CB -0.187 40.638 40.800 0.042 0.000 0.929 164 D HN 0.416 nan 8.370 nan 0.000 0.492 165 L N -0.276 120.896 121.223 -0.085 0.000 2.607 165 L HA 0.035 4.374 4.340 -0.001 0.000 0.228 165 L C 0.159 176.963 176.870 -0.110 0.000 1.123 165 L CA -0.042 54.720 54.840 -0.129 0.000 0.890 165 L CB 0.255 42.216 42.059 -0.164 0.000 1.103 165 L HN -0.111 nan 8.230 nan 0.000 0.468 166 D N 0.720 121.027 120.400 -0.155 0.000 2.723 166 D HA -0.136 4.504 4.640 -0.001 0.000 0.236 166 D C 0.652 176.836 176.300 -0.194 0.000 1.138 166 D CA 0.762 54.632 54.000 -0.216 0.000 0.676 166 D CB -0.733 39.960 40.800 -0.178 0.000 1.069 166 D HN 0.379 nan 8.370 nan 0.000 0.430 167 G N -0.602 108.119 108.800 -0.131 0.000 2.651 167 G HA2 0.416 4.375 3.960 -0.001 0.000 0.260 167 G HA3 0.416 4.375 3.960 -0.001 0.000 0.260 167 G C -0.265 174.553 174.900 -0.137 0.000 1.216 167 G CA -0.456 44.626 45.100 -0.030 0.000 0.913 167 G HN 0.238 nan 8.290 nan 0.000 0.535 168 Y N -1.468 118.826 120.300 -0.009 0.000 2.496 168 Y HA 0.570 5.119 4.550 -0.001 0.000 0.331 168 Y C 0.490 176.398 175.900 0.013 0.000 1.140 168 Y CA -0.576 57.525 58.100 0.001 0.000 1.166 168 Y CB 2.076 40.538 38.460 0.002 0.000 1.249 168 Y HN 0.210 nan 8.280 nan 0.000 0.479 169 I N 3.306 123.987 120.570 0.185 0.000 2.406 169 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 169 I C -1.360 174.828 176.117 0.119 0.000 0.999 169 I CA -0.787 60.598 61.300 0.141 0.000 1.124 169 I CB 1.733 39.793 38.000 0.100 0.000 1.289 169 I HN 0.281 nan 8.210 nan 0.000 0.441 170 L N 7.982 129.257 121.223 0.087 0.000 2.325 170 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 170 L C -1.241 175.657 176.870 0.046 0.000 1.004 170 L CA -0.178 54.684 54.840 0.036 0.000 0.823 170 L CB 1.183 43.234 42.059 -0.013 0.000 1.236 170 L HN 0.452 nan 8.230 nan 0.000 0.415 171 L N 6.812 128.036 121.223 0.002 0.000 2.265 171 L HA 0.492 4.832 4.340 -0.001 0.000 0.289 171 L C -0.521 176.332 176.870 -0.028 0.000 1.033 171 L CA -0.361 54.467 54.840 -0.019 0.000 0.814 171 L CB 1.311 43.293 42.059 -0.128 0.000 1.203 171 L HN 0.573 nan 8.230 nan 0.000 0.423 172 I N 3.492 124.051 120.570 -0.019 0.000 2.412 172 I HA 0.293 4.462 4.170 -0.001 0.000 0.279 172 I C 0.994 177.098 176.117 -0.022 0.000 1.063 172 I CA -0.178 61.104 61.300 -0.029 0.000 1.193 172 I CB 1.150 39.124 38.000 -0.043 0.000 1.370 172 I HN 0.925 nan 8.210 nan 0.000 0.479 173 G N 4.482 113.269 108.800 -0.021 0.000 2.153 173 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.252 173 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.252 173 G C 0.006 174.899 174.900 -0.012 0.000 0.994 173 G CA 0.315 45.407 45.100 -0.014 0.000 0.698 173 G HN 0.678 nan 8.290 nan 0.000 0.521 174 V N -3.038 116.864 119.914 -0.019 0.000 3.141 174 V HA 1.039 5.158 4.120 -0.001 0.000 0.312 174 V C 0.714 176.780 176.094 -0.046 0.000 1.157 174 V CA -0.226 62.062 62.300 -0.021 0.000 1.041 174 V CB 1.694 33.511 31.823 -0.011 0.000 1.071 174 V HN 1.268 nan 8.190 nan 0.000 0.441 175 G N -0.817 107.966 108.800 -0.027 0.000 2.522 175 G HA2 0.438 4.397 3.960 -0.001 0.000 0.304 175 G HA3 0.438 4.397 3.960 -0.001 0.000 0.304 175 G C -0.302 174.577 174.900 -0.034 0.000 1.210 175 G CA -0.478 44.621 45.100 -0.002 0.000 0.960 175 G HN 0.796 nan 8.290 nan 0.000 0.497 176 Y N -0.003 120.295 120.300 -0.005 0.000 2.483 176 Y HA -0.136 4.413 4.550 -0.002 0.000 0.291 176 Y C 2.674 178.610 175.900 0.059 0.000 1.143 176 Y CA 1.712 59.810 58.100 -0.004 0.000 1.289 176 Y CB 0.263 38.713 38.460 -0.016 0.000 0.983 176 Y HN 0.589 nan 8.280 nan 0.000 0.556 177 D N -2.030 118.468 120.400 0.164 0.000 2.348 177 D HA -0.082 4.557 4.640 -0.001 0.000 0.216 177 D C 1.406 177.716 176.300 0.016 0.000 0.970 177 D CA 0.921 54.971 54.000 0.082 0.000 0.889 177 D CB -0.322 40.483 40.800 0.009 0.000 0.912 177 D HN 0.170 nan 8.370 nan 0.000 0.524 178 S N -0.081 115.606 115.700 -0.021 0.000 2.556 178 S HA -0.007 4.463 4.470 -0.001 0.000 0.216 178 S C 0.676 175.097 174.600 -0.299 0.000 0.970 178 S CA -0.526 57.620 58.200 -0.089 0.000 0.912 178 S CB -0.225 62.937 63.200 -0.064 0.000 0.790 178 S HN 0.177 nan 8.310 nan 0.000 0.504 179 N N 2.664 121.230 118.700 -0.222 0.000 2.739 179 N HA 0.115 4.854 4.740 -0.001 0.000 0.266 179 N C 0.792 176.206 175.510 -0.159 0.000 1.168 179 N CA 0.177 53.010 53.050 -0.361 0.000 1.055 179 N CB 0.167 38.537 38.487 -0.194 0.000 1.393 179 N HN 0.075 nan 8.380 nan 0.000 0.514 180 T N 0.117 114.564 114.554 -0.179 0.000 2.699 180 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 180 T C 1.769 176.603 174.700 0.223 0.000 1.036 180 T CA 1.553 63.781 62.100 0.213 0.000 1.147 180 T CB -0.060 69.042 68.868 0.391 0.000 0.862 180 T HN 0.413 nan 8.240 nan 0.000 0.446 181 S N 0.761 116.539 115.700 0.131 0.000 2.440 181 S HA -0.089 4.380 4.470 -0.001 0.000 0.240 181 S C 2.091 176.682 174.600 -0.015 0.000 1.014 181 S CA 0.685 58.937 58.200 0.086 0.000 0.980 181 S CB -0.436 62.801 63.200 0.061 0.000 0.775 181 S HN 0.363 nan 8.310 nan 0.000 0.499 182 V N 1.337 121.136 119.914 -0.191 0.000 3.217 182 V HA -0.081 4.038 4.120 -0.001 0.000 0.264 182 V C 1.921 177.831 176.094 -0.306 0.000 1.135 182 V CA 1.010 63.034 62.300 -0.461 0.000 1.142 182 V CB -0.796 30.348 31.823 -1.132 0.000 0.754 182 V HN 0.549 nan 8.190 nan 0.000 0.484 183 H N -0.372 118.758 119.070 0.100 0.000 2.456 183 H HA -0.112 4.443 4.556 -0.001 0.000 0.296 183 H C 2.164 177.578 175.328 0.143 0.000 1.079 183 H CA 1.609 57.792 56.048 0.226 0.000 1.322 183 H CB 0.002 29.789 29.762 0.042 0.000 1.388 183 H HN 0.366 nan 8.280 nan 0.000 0.538 184 L N 0.599 121.919 121.223 0.162 0.000 2.141 184 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 184 L C 2.207 179.117 176.870 0.067 0.000 1.094 184 L CA 1.145 56.036 54.840 0.086 0.000 0.763 184 L CB -0.489 41.579 42.059 0.016 0.000 0.908 184 L HN -0.018 nan 8.230 nan 0.000 0.437 185 S N -0.382 115.365 115.700 0.077 0.000 2.355 185 S HA -0.171 4.299 4.470 -0.001 0.000 0.222 185 S C 1.749 176.440 174.600 0.151 0.000 1.031 185 S CA 1.415 59.696 58.200 0.135 0.000 0.993 185 S CB -0.251 63.053 63.200 0.174 0.000 0.859 185 S HN 0.554 nan 8.310 nan 0.000 0.453 186 E N 0.549 120.806 120.200 0.095 0.000 2.085 186 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 186 E C 2.110 178.682 176.600 -0.046 0.000 0.994 186 E CA 1.193 57.501 56.400 -0.154 0.000 0.801 186 E CB -0.238 29.488 29.700 0.044 0.000 0.743 186 E HN 0.237 nan 8.360 nan 0.000 0.453 187 V N 1.122 121.086 119.914 0.083 0.000 2.295 187 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 187 V C 2.239 178.339 176.094 0.010 0.000 1.049 187 V CA 1.846 64.183 62.300 0.061 0.000 1.024 187 V CB -0.402 31.490 31.823 0.115 0.000 0.648 187 V HN 0.199 nan 8.190 nan 0.000 0.447 188 R N 0.587 121.095 120.500 0.014 0.000 2.115 188 R HA -0.097 4.242 4.340 -0.001 0.000 0.230 188 R C 2.325 178.629 176.300 0.006 0.000 1.111 188 R CA 1.594 57.693 56.100 -0.003 0.000 0.976 188 R CB -0.354 29.936 30.300 -0.017 0.000 0.870 188 R HN 0.688 nan 8.270 nan 0.000 0.445 189 S N -0.940 114.770 115.700 0.018 0.000 2.548 189 S HA 0.111 4.581 4.470 -0.001 0.000 0.215 189 S C 1.274 175.866 174.600 -0.014 0.000 0.976 189 S CA 0.239 58.460 58.200 0.034 0.000 0.908 189 S CB 0.724 64.001 63.200 0.129 0.000 0.781 189 S HN 0.425 nan 8.310 nan 0.000 0.519 190 G N 1.246 110.018 108.800 -0.046 0.000 2.295 190 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.287 190 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.287 190 G C 0.737 175.578 174.900 -0.098 0.000 1.055 190 G CA 0.192 45.253 45.100 -0.065 0.000 0.922 190 G HN 1.151 nan 8.290 nan 0.000 0.503 191 A N -1.633 121.076 122.820 -0.185 0.000 2.167 191 A HA 0.420 4.739 4.320 -0.001 0.000 0.214 191 A C 1.384 178.856 177.584 -0.187 0.000 1.151 191 A CA 1.457 53.337 52.037 -0.262 0.000 0.735 191 A CB 0.151 18.670 19.000 -0.802 0.000 0.802 191 A HN 1.026 nan 8.150 nan 0.000 0.467 192 C N 0.703 119.902 119.300 -0.170 0.000 2.507 192 C HA 0.525 4.984 4.460 -0.001 0.000 0.319 192 C C -0.190 174.719 174.990 -0.134 0.000 1.208 192 C CA -1.298 57.632 59.018 -0.147 0.000 1.619 192 C CB 1.313 28.935 27.740 -0.196 0.000 2.230 192 C HN 0.449 nan 8.230 nan 0.000 0.492 193 E N 1.516 121.649 120.200 -0.112 0.000 2.442 193 E HA 0.129 4.478 4.350 -0.001 0.000 0.262 193 E C -0.417 176.099 176.600 -0.141 0.000 1.004 193 E CA -0.021 56.318 56.400 -0.101 0.000 0.928 193 E CB 0.346 29.999 29.700 -0.078 0.000 0.937 193 E HN 0.376 nan 8.360 nan 0.000 0.446 194 L N 3.581 124.735 121.223 -0.116 0.000 2.416 194 L HA 0.230 4.569 4.340 -0.001 0.000 0.272 194 L C 0.497 177.298 176.870 -0.115 0.000 1.161 194 L CA 0.388 55.154 54.840 -0.124 0.000 0.845 194 L CB 0.080 42.091 42.059 -0.080 0.000 1.119 194 L HN 0.376 nan 8.230 nan 0.000 0.464 195 I N -1.258 119.222 120.570 -0.150 0.000 2.828 195 I HA 0.742 4.911 4.170 -0.001 0.000 0.302 195 I C -0.077 175.980 176.117 -0.100 0.000 1.101 195 I CA -1.175 60.046 61.300 -0.131 0.000 1.031 195 I CB 1.724 39.566 38.000 -0.263 0.000 1.231 195 I HN 0.435 nan 8.210 nan 0.000 0.427 196 K N 4.210 124.605 120.400 -0.008 0.000 2.285 196 K HA 0.694 5.013 4.320 -0.001 0.000 0.286 196 K C -0.454 176.167 176.600 0.035 0.000 1.072 196 K CA -0.057 56.223 56.287 -0.012 0.000 0.913 196 K CB 0.517 33.026 32.500 0.016 0.000 1.067 196 K HN 0.863 nan 8.250 nan 0.000 0.479 197 V N -1.323 118.467 119.914 -0.207 0.000 3.145 197 V HA 1.017 5.136 4.120 -0.001 0.000 0.311 197 V C 0.295 176.086 176.094 -0.505 0.000 1.238 197 V CA -0.327 61.787 62.300 -0.310 0.000 1.066 197 V CB 1.852 33.348 31.823 -0.544 0.000 1.144 197 V HN 1.240 nan 8.190 nan 0.000 0.465 198 G N -1.311 107.214 108.800 -0.459 0.000 2.698 198 G HA2 0.968 4.928 3.960 -0.001 0.000 0.293 198 G HA3 0.968 4.928 3.960 -0.001 0.000 0.293 198 G C -1.064 173.413 174.900 -0.705 0.000 1.437 198 G CA -0.194 44.600 45.100 -0.510 0.000 0.852 198 G HN 2.007 nan 8.290 nan 0.000 0.499 199 A N 0.726 122.785 122.820 -1.269 0.000 2.583 199 A HA 0.907 5.226 4.320 -0.001 0.000 0.292 199 A C -3.329 173.779 177.584 -0.793 0.000 1.045 199 A CA -1.067 50.423 52.037 -0.912 0.000 0.672 199 A CB 2.139 21.049 19.000 -0.149 0.000 1.283 199 A HN 0.638 nan 8.150 nan 0.000 0.419 200 P HA 0.657 nan 4.420 nan 0.000 0.297 200 P C -0.737 176.592 177.300 0.049 0.000 1.319 200 P CA -0.108 63.025 63.100 0.055 0.000 0.810 200 P CB 0.897 32.773 31.700 0.294 0.000 0.947 201 I N 0.255 120.843 120.570 0.030 0.000 3.145 201 I HA 0.581 4.750 4.170 -0.001 0.000 0.313 201 I C -0.853 175.302 176.117 0.063 0.000 1.122 201 I CA -1.762 59.568 61.300 0.050 0.000 0.987 201 I CB 1.950 39.932 38.000 -0.029 0.000 1.236 201 I HN -0.041 nan 8.210 nan 0.000 0.453 202 I N 2.394 123.005 120.570 0.068 0.000 2.312 202 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 202 I C -0.169 175.968 176.117 0.033 0.000 1.031 202 I CA 0.042 61.374 61.300 0.054 0.000 1.293 202 I CB 0.385 38.419 38.000 0.056 0.000 1.403 202 I HN 0.680 nan 8.210 nan 0.000 0.484 203 E N 5.921 126.138 120.200 0.029 0.000 2.218 203 E HA 0.286 4.635 4.350 -0.001 0.000 0.263 203 E C -0.394 176.218 176.600 0.021 0.000 0.879 203 E CA -0.536 55.875 56.400 0.018 0.000 0.762 203 E CB 1.129 30.837 29.700 0.014 0.000 1.166 203 E HN 0.396 nan 8.360 nan 0.000 0.415 204 N N 2.104 120.813 118.700 0.015 0.000 2.735 204 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 204 N C 0.599 176.120 175.510 0.017 0.000 1.083 204 N CA 1.375 54.434 53.050 0.014 0.000 0.703 204 N CB -1.088 37.408 38.487 0.015 0.000 1.005 204 N HN 1.017 nan 8.380 nan 0.000 0.550 205 G N -1.117 107.694 108.800 0.019 0.000 2.162 205 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 205 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 205 G C -0.141 174.776 174.900 0.028 0.000 0.976 205 G CA 0.920 46.033 45.100 0.022 0.000 0.655 205 G HN 0.585 nan 8.290 nan 0.000 0.533 206 E N -0.756 119.463 120.200 0.032 0.000 2.312 206 E HA 0.472 4.821 4.350 -0.001 0.000 0.267 206 E C 0.153 176.783 176.600 0.051 0.000 0.894 206 E CA -1.115 55.309 56.400 0.039 0.000 0.773 206 E CB 1.547 31.268 29.700 0.036 0.000 1.241 206 E HN 0.229 nan 8.360 nan 0.000 0.432 207 R N 1.790 122.326 120.500 0.061 0.000 2.449 207 R HA 0.184 4.523 4.340 -0.001 0.000 0.296 207 R C -1.204 175.154 176.300 0.096 0.000 1.047 207 R CA 0.216 56.366 56.100 0.084 0.000 1.018 207 R CB 0.240 30.596 30.300 0.094 0.000 0.962 207 R HN 0.212 nan 8.270 nan 0.000 0.428 208 V N 5.938 125.916 119.914 0.106 0.000 2.686 208 V HA 0.229 4.348 4.120 -0.001 0.000 0.306 208 V C -0.493 175.702 176.094 0.168 0.000 1.065 208 V CA -1.039 61.336 62.300 0.125 0.000 0.894 208 V CB 1.875 33.743 31.823 0.076 0.000 1.004 208 V HN 0.782 nan 8.190 nan 0.000 0.424 209 W N 5.197 126.527 121.300 0.051 0.000 2.437 209 W HA 0.499 5.159 4.660 -0.001 0.000 0.312 209 W C -0.459 176.104 176.519 0.073 0.000 1.242 209 W CA -0.563 56.818 57.345 0.061 0.000 1.340 209 W CB 1.185 30.673 29.460 0.045 0.000 1.327 209 W HN 0.514 nan 8.180 nan 0.000 0.476 210 K N 4.947 125.080 120.400 -0.445 0.000 2.213 210 K HA 0.185 4.504 4.320 -0.001 0.000 0.270 210 K C -0.428 176.028 176.600 -0.240 0.000 1.002 210 K CA -0.154 55.996 56.287 -0.227 0.000 0.868 210 K CB 0.914 33.326 32.500 -0.148 0.000 1.093 210 K HN 0.415 nan 8.250 nan 0.000 0.454 211 E N 4.827 125.017 120.200 -0.018 0.000 2.200 211 E HA 0.335 4.685 4.350 -0.001 0.000 0.283 211 E C -0.504 176.203 176.600 0.179 0.000 1.015 211 E CA -0.446 55.978 56.400 0.040 0.000 0.819 211 E CB 0.638 30.392 29.700 0.090 0.000 1.081 211 E HN 0.527 nan 8.360 nan 0.000 0.397 212 F N -0.840 119.073 119.950 -0.062 0.000 3.016 212 F HA 0.705 5.232 4.527 -0.001 0.000 0.324 212 F C -1.369 174.426 175.800 -0.008 0.000 1.196 212 F CA -1.241 56.739 58.000 -0.034 0.000 0.929 212 F CB 0.857 39.828 39.000 -0.048 0.000 1.440 212 F HN 0.073 nan 8.300 nan 0.000 0.505 213 V N 1.021 121.045 119.914 0.184 0.000 2.588 213 V HA 0.581 4.701 4.120 -0.001 0.000 0.304 213 V C -1.325 174.832 176.094 0.105 0.000 1.042 213 V CA -0.201 62.124 62.300 0.041 0.000 0.877 213 V CB 1.460 33.311 31.823 0.046 0.000 0.996 213 V HN 0.824 nan 8.190 nan 0.000 0.425 217 Y N 0.912 121.170 120.300 -0.069 0.000 2.712 217 Y HA 0.342 4.892 4.550 -0.001 0.000 0.333 217 Y C 0.995 176.904 175.900 0.015 0.000 1.225 217 Y CA 0.342 58.440 58.100 -0.003 0.000 1.499 217 Y CB 0.545 38.911 38.460 -0.156 0.000 1.288 217 Y HN 0.106 nan 8.280 nan 0.000 0.575 218 D N 0.602 121.132 120.400 0.217 0.000 2.386 218 D HA 0.163 4.802 4.640 -0.001 0.000 0.247 218 D C 0.189 176.322 176.300 -0.279 0.000 1.336 218 D CA -0.348 53.668 54.000 0.026 0.000 0.976 218 D CB 0.957 41.781 40.800 0.039 0.000 1.257 218 D HN 0.457 nan 8.370 nan 0.000 0.570 219 S N 1.844 117.209 115.700 -0.559 0.000 2.527 219 S HA -0.060 4.409 4.470 -0.001 0.000 0.222 219 S C 1.227 175.391 174.600 -0.727 0.000 0.985 219 S CA 0.140 57.435 58.200 -1.508 0.000 0.921 219 S CB 0.225 62.886 63.200 -0.899 0.000 0.772 219 S HN 0.276 nan 8.310 nan 0.000 0.529 220 D N 2.382 122.602 120.400 -0.300 0.000 2.158 220 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 220 D C 1.814 178.103 176.300 -0.018 0.000 0.995 220 D CA 1.072 55.011 54.000 -0.102 0.000 0.846 220 D CB -0.221 40.562 40.800 -0.028 0.000 0.941 220 D HN 0.393 nan 8.370 nan 0.000 0.456 221 K N -0.332 120.096 120.400 0.047 0.000 2.486 221 K HA 0.002 4.321 4.320 -0.001 0.000 0.194 221 K C 1.697 178.410 176.600 0.188 0.000 1.033 221 K CA 0.054 56.458 56.287 0.194 0.000 1.004 221 K CB -0.489 32.253 32.500 0.403 0.000 0.798 221 K HN 0.265 nan 8.250 nan 0.000 0.495 222 F N -0.016 119.885 119.950 -0.081 0.000 2.325 222 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 222 F C 2.182 177.878 175.800 -0.173 0.000 1.090 222 F CA -0.419 57.487 58.000 -0.156 0.000 1.392 222 F CB -1.130 37.821 39.000 -0.082 0.000 1.053 222 F HN -0.119 nan 8.300 nan 0.000 0.521 223 V N 0.011 119.981 119.914 0.094 0.000 2.261 223 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 223 V C 2.422 178.459 176.094 -0.094 0.000 1.047 223 V CA 2.113 64.431 62.300 0.031 0.000 1.015 223 V CB -0.615 31.235 31.823 0.046 0.000 0.642 223 V HN 0.261 nan 8.190 nan 0.000 0.446 224 E N -0.095 120.048 120.200 -0.095 0.000 2.130 224 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 224 E C 2.157 178.571 176.600 -0.309 0.000 0.998 224 E CA 1.754 58.082 56.400 -0.119 0.000 0.806 224 E CB -0.155 29.539 29.700 -0.011 0.000 0.738 224 E HN 0.622 nan 8.360 nan 0.000 0.459 225 I N 0.148 120.372 120.570 -0.577 0.000 2.252 225 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 225 I C 2.512 178.313 176.117 -0.527 0.000 1.102 225 I CA 1.081 61.876 61.300 -0.843 0.000 1.385 225 I CB -0.525 36.852 38.000 -1.038 0.000 1.064 225 I HN 0.235 nan 8.210 nan 0.000 0.414 226 G N 0.450 108.863 108.800 -0.645 0.000 2.408 226 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 226 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 226 G C 1.731 176.196 174.900 -0.726 0.000 1.150 226 G CA 0.513 44.887 45.100 -1.210 0.000 0.776 226 G HN 0.200 nan 8.290 nan 0.000 0.542 227 V N 0.566 120.232 119.914 -0.414 0.000 2.237 227 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 227 V C 2.603 178.577 176.094 -0.199 0.000 1.046 227 V CA 2.387 64.554 62.300 -0.222 0.000 1.007 227 V CB -0.438 31.320 31.823 -0.108 0.000 0.638 227 V HN 0.543 nan 8.190 nan 0.000 0.445 228 E N -0.536 119.580 120.200 -0.139 0.000 2.085 228 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 228 E C 2.071 178.509 176.600 -0.270 0.000 0.994 228 E CA 1.787 58.165 56.400 -0.036 0.000 0.801 228 E CB -0.243 29.616 29.700 0.265 0.000 0.743 228 E HN 0.559 nan 8.360 nan 0.000 0.453 229 F N 1.796 121.301 119.950 -0.742 0.000 2.202 229 F HA -0.126 4.401 4.527 -0.001 0.000 0.301 229 F C 1.725 177.167 175.800 -0.597 0.000 1.082 229 F CA 1.498 58.782 58.000 -1.192 0.000 1.313 229 F CB -0.018 38.311 39.000 -1.118 0.000 1.024 229 F HN -0.002 nan 8.300 nan 0.000 0.495 230 E N -0.422 119.413 120.200 -0.609 0.000 2.502 230 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 230 E C 1.891 178.267 176.600 -0.373 0.000 1.062 230 E CA 0.191 56.272 56.400 -0.531 0.000 0.867 230 E CB -0.022 29.518 29.700 -0.266 0.000 0.888 230 E HN 0.642 nan 8.360 nan 0.000 0.510 231 Q N 0.193 119.801 119.800 -0.319 0.000 2.230 231 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 231 Q C 2.412 178.294 176.000 -0.197 0.000 0.963 231 Q CA 1.496 57.184 55.803 -0.190 0.000 0.866 231 Q CB -0.129 28.544 28.738 -0.109 0.000 0.931 231 Q HN 0.132 nan 8.270 nan 0.000 0.452 232 K N 0.662 120.886 120.400 -0.294 0.000 2.152 232 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 232 K C 1.471 177.936 176.600 -0.225 0.000 1.048 232 K CA 1.379 57.517 56.287 -0.247 0.000 0.933 232 K CB -1.203 31.095 32.500 -0.337 0.000 0.721 232 K HN 0.512 nan 8.250 nan 0.000 0.447 233 G N -0.570 108.058 108.800 -0.287 0.000 2.137 233 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.237 233 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.237 233 G C 0.734 175.517 174.900 -0.194 0.000 1.002 233 G CA 1.292 46.269 45.100 -0.205 0.000 0.702 233 G HN 1.292 nan 8.290 nan 0.000 0.515 234 T N -2.466 111.912 114.554 -0.294 0.000 3.223 234 T HA 0.570 4.919 4.350 -0.001 0.000 0.259 234 T C 0.341 174.972 174.700 -0.115 0.000 1.015 234 T CA 0.194 62.185 62.100 -0.183 0.000 0.908 234 T CB 1.193 69.967 68.868 -0.155 0.000 1.054 234 T HN 0.637 nan 8.240 nan 0.000 0.567 235 V N 1.938 121.772 119.914 -0.134 0.000 2.448 235 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 235 V C 0.368 176.460 176.094 -0.003 0.000 1.025 235 V CA -0.630 61.660 62.300 -0.015 0.000 0.859 235 V CB 1.609 33.442 31.823 0.016 0.000 0.988 235 V HN 0.430 nan 8.190 nan 0.000 0.431 239 K N 0.115 120.510 120.400 -0.008 0.000 2.270 239 K HA 0.599 4.918 4.320 -0.001 0.000 0.255 239 K C -0.915 175.679 176.600 -0.011 0.000 0.936 239 K CA -0.618 55.665 56.287 -0.007 0.000 0.809 239 K CB 2.347 34.845 32.500 -0.003 0.000 1.131 239 K HN 0.392 nan 8.250 nan 0.000 0.427 240 I N 2.385 122.947 120.570 -0.013 0.000 2.390 240 I HA 0.160 4.330 4.170 -0.001 0.000 0.283 240 I C 1.091 177.203 176.117 -0.008 0.000 1.016 240 I CA -0.000 61.290 61.300 -0.016 0.000 1.151 240 I CB 1.178 39.161 38.000 -0.028 0.000 1.293 240 I HN 0.924 nan 8.210 nan 0.000 0.458 241 G N 6.220 115.021 108.800 0.001 0.000 2.660 241 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.321 241 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.321 241 G C 0.763 175.670 174.900 0.012 0.000 1.246 241 G CA 0.697 45.805 45.100 0.014 0.000 1.000 241 G HN 0.596 nan 8.290 nan 0.000 0.550 242 N N 2.039 120.748 118.700 0.015 0.000 2.412 242 N HA 0.408 5.148 4.740 -0.001 0.000 0.184 242 N C 0.931 176.445 175.510 0.007 0.000 1.101 242 N CA 0.982 54.040 53.050 0.014 0.000 0.881 242 N CB 0.062 38.562 38.487 0.021 0.000 0.969 242 N HN 0.933 nan 8.380 nan 0.000 0.459 243 A N 0.955 123.776 122.820 0.001 0.000 2.404 243 A HA 0.149 4.468 4.320 -0.001 0.000 0.273 243 A C 0.467 178.047 177.584 -0.006 0.000 1.144 243 A CA -0.391 51.643 52.037 -0.005 0.000 0.806 243 A CB 0.138 19.130 19.000 -0.013 0.000 1.080 243 A HN 0.115 nan 8.150 nan 0.000 0.509 244 K N 2.613 123.011 120.400 -0.004 0.000 2.378 244 K HA 0.315 4.635 4.320 -0.001 0.000 0.288 244 K C -0.956 175.637 176.600 -0.011 0.000 1.057 244 K CA -0.201 56.083 56.287 -0.004 0.000 0.971 244 K CB -0.080 32.420 32.500 0.002 0.000 0.975 244 K HN 0.721 nan 8.250 nan 0.000 0.475 245 C N 3.850 123.142 119.300 -0.013 0.000 2.454 245 C HA 0.576 5.035 4.460 -0.001 0.000 0.336 245 C C -0.428 174.552 174.990 -0.016 0.000 1.189 245 C CA -0.936 58.070 59.018 -0.020 0.000 1.877 245 C CB 1.134 28.861 27.740 -0.022 0.000 2.348 245 C HN 0.865 nan 8.230 nan 0.000 0.508 246 R N 1.285 121.769 120.500 -0.026 0.000 2.575 246 R HA 0.752 5.091 4.340 -0.001 0.000 0.293 246 R C -1.116 175.186 176.300 0.003 0.000 0.983 246 R CA -0.501 55.591 56.100 -0.014 0.000 0.887 246 R CB 1.643 31.916 30.300 -0.046 0.000 1.184 246 R HN 0.552 nan 8.270 nan 0.000 0.445 250 Q N 1.972 121.670 119.800 -0.170 0.000 2.135 250 Q HA -0.103 4.237 4.340 -0.001 0.000 0.204 250 Q C 1.114 177.045 176.000 -0.116 0.000 0.981 250 Q CA 1.694 57.438 55.803 -0.099 0.000 0.856 250 Q CB 0.283 28.991 28.738 -0.050 0.000 0.902 250 Q HN 0.408 nan 8.270 nan 0.000 0.425 251 R N 0.104 120.461 120.500 -0.239 0.000 2.092 251 R HA -0.116 4.224 4.340 -0.001 0.000 0.231 251 R C 1.785 178.032 176.300 -0.089 0.000 1.119 251 R CA 1.386 57.292 56.100 -0.323 0.000 0.970 251 R CB -0.024 29.917 30.300 -0.598 0.000 0.864 251 R HN 0.292 nan 8.270 nan 0.000 0.440 252 D N 0.693 121.042 120.400 -0.086 0.000 2.097 252 D HA -0.169 4.470 4.640 -0.001 0.000 0.195 252 D C 1.666 177.895 176.300 -0.118 0.000 0.989 252 D CA 1.013 55.025 54.000 0.020 0.000 0.827 252 D CB -0.124 40.769 40.800 0.155 0.000 0.966 252 D HN 0.082 nan 8.370 nan 0.000 0.456 253 I N 0.001 120.337 120.570 -0.391 0.000 2.406 253 I HA -0.127 4.042 4.170 -0.001 0.000 0.249 253 I C 1.977 177.909 176.117 -0.307 0.000 1.122 253 I CA 0.737 61.556 61.300 -0.802 0.000 1.431 253 I CB -0.036 37.452 38.000 -0.853 0.000 1.087 253 I HN -0.181 nan 8.210 nan 0.000 0.424 254 V N 0.779 120.627 119.914 -0.110 0.000 2.358 254 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 254 V C 2.156 178.290 176.094 0.067 0.000 1.047 254 V CA 2.010 64.317 62.300 0.013 0.000 1.035 254 V CB -0.821 31.095 31.823 0.155 0.000 0.658 254 V HN 0.355 nan 8.190 nan 0.000 0.452 255 D N -0.347 120.127 120.400 0.124 0.000 2.097 255 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 255 D C 1.877 178.236 176.300 0.098 0.000 0.989 255 D CA 1.371 55.449 54.000 0.129 0.000 0.827 255 D CB -0.381 40.511 40.800 0.153 0.000 0.966 255 D HN 0.444 nan 8.370 nan 0.000 0.456 256 F N 1.410 121.337 119.950 -0.037 0.000 2.161 256 F HA -0.099 4.427 4.527 -0.000 0.000 0.300 256 F C 2.202 177.988 175.800 -0.023 0.000 1.089 256 F CA 1.950 59.941 58.000 -0.015 0.000 1.282 256 F CB -0.323 38.652 39.000 -0.042 0.000 1.010 256 F HN -0.030 nan 8.300 nan 0.000 0.485 257 G N -1.091 107.720 108.800 0.017 0.000 2.402 257 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 257 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 257 G C 1.639 176.564 174.900 0.041 0.000 1.162 257 G CA 1.218 46.264 45.100 -0.090 0.000 0.777 257 G HN 0.375 nan 8.290 nan 0.000 0.539 258 T N 0.872 115.480 114.554 0.091 0.000 2.708 258 T HA 0.029 4.378 4.350 -0.001 0.000 0.266 258 T C 2.703 177.465 174.700 0.104 0.000 1.037 258 T CA 2.196 64.389 62.100 0.155 0.000 1.146 258 T CB -0.397 68.518 68.868 0.078 0.000 0.865 258 T HN 0.568 nan 8.240 nan 0.000 0.435 259 E N 0.508 120.702 120.200 -0.011 0.000 2.051 259 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 259 E C 1.671 178.202 176.600 -0.116 0.000 0.991 259 E CA 1.629 57.981 56.400 -0.079 0.000 0.799 259 E CB -1.508 28.101 29.700 -0.152 0.000 0.748 259 E HN 0.785 nan 8.360 nan 0.000 0.449 260 W N -0.178 120.856 121.300 -0.445 0.000 2.318 260 W HA -0.165 4.494 4.660 -0.001 0.000 0.313 260 W C 2.027 178.376 176.519 -0.284 0.000 1.221 260 W CA 2.322 59.367 57.345 -0.500 0.000 1.266 260 W CB -0.383 28.663 29.460 -0.691 0.000 1.150 260 W HN 0.265 nan 8.180 nan 0.000 0.496 261 F N 0.357 120.435 119.950 0.214 0.000 2.186 261 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 261 F C 2.496 178.273 175.800 -0.039 0.000 1.090 261 F CA 1.787 59.879 58.000 0.152 0.000 1.307 261 F CB -1.004 38.112 39.000 0.193 0.000 1.019 261 F HN -0.190 nan 8.300 nan 0.000 0.489 262 R N 0.174 120.748 120.500 0.122 0.000 2.120 262 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 262 R C 1.766 178.034 176.300 -0.054 0.000 1.123 262 R CA 1.169 57.287 56.100 0.030 0.000 0.975 262 R CB -0.316 29.989 30.300 0.009 0.000 0.866 262 R HN 0.250 nan 8.270 nan 0.000 0.446 263 K N 0.819 121.132 120.400 -0.146 0.000 2.487 263 K HA 0.035 4.354 4.320 -0.001 0.000 0.192 263 K C 0.606 177.050 176.600 -0.260 0.000 1.027 263 K CA 0.631 56.789 56.287 -0.214 0.000 1.054 263 K CB 0.157 32.477 32.500 -0.299 0.000 0.824 263 K HN 0.164 nan 8.250 nan 0.000 0.510 264 K N 0.000 120.252 120.400 -0.247 0.000 2.780 264 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 264 K CA 0.000 56.123 56.287 -0.274 0.000 0.838 264 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543