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 1xs4_1_E DATA FIRST_RESID 2 DATA SEQUENCE RLCDRDIEAW LDEGRLSINP RPPVERINGA TVDVRLGNKF RTFRGHTAAF DATA SEQUENCE IDLSGPKDEV SAALDRVXSD EIVLDEGEAF YLHPGELALA VTLESVTLPA DATA SEQUENCE DLVGWLDGRS SLARLGLXVH VTAHRIDPGW SGCIVLAFYN SGKLPLALRP DATA SEQUENCE GXLIGALSFE PLSGPAVRPY NRREDAKYRN QQGAVASRID KD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.288 176.300 -0.019 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 2 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 3 L N 2.247 123.442 121.223 -0.046 0.000 2.455 3 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 3 L C 1.371 178.235 176.870 -0.010 0.000 1.174 3 L CA -0.448 54.348 54.840 -0.073 0.000 0.869 3 L CB 0.075 42.010 42.059 -0.207 0.000 1.130 3 L HN 0.737 nan 8.230 nan 0.000 0.474 4 C N 0.549 119.849 119.300 0.000 0.000 2.563 4 C HA 0.165 4.624 4.460 -0.001 0.000 0.358 4 C C 1.719 176.724 174.990 0.025 0.000 1.336 4 C CA -0.352 58.676 59.018 0.017 0.000 2.454 4 C CB 0.571 28.323 27.740 0.021 0.000 2.448 4 C HN 0.941 nan 8.230 nan 0.000 0.670 5 D N 0.745 121.164 120.400 0.033 0.000 2.158 5 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 5 D C 1.845 178.169 176.300 0.040 0.000 0.995 5 D CA 1.366 55.390 54.000 0.039 0.000 0.846 5 D CB -0.495 40.327 40.800 0.037 0.000 0.941 5 D HN 0.529 nan 8.370 nan 0.000 0.456 6 R N 0.525 121.049 120.500 0.040 0.000 2.073 6 R HA -0.060 4.279 4.340 -0.001 0.000 0.234 6 R C 1.509 177.852 176.300 0.071 0.000 1.134 6 R CA 1.370 57.500 56.100 0.049 0.000 0.952 6 R CB -0.860 29.468 30.300 0.047 0.000 0.850 6 R HN 0.258 nan 8.270 nan 0.000 0.433 7 D N -0.343 120.101 120.400 0.073 0.000 2.234 7 D HA -0.028 4.612 4.640 -0.001 0.000 0.205 7 D C 1.979 178.328 176.300 0.081 0.000 0.962 7 D CA 0.672 54.748 54.000 0.126 0.000 0.855 7 D CB -0.019 40.838 40.800 0.095 0.000 0.951 7 D HN 0.215 nan 8.370 nan 0.000 0.500 8 I N 1.253 121.813 120.570 -0.017 0.000 2.127 8 I HA -0.265 3.904 4.170 -0.001 0.000 0.241 8 I C 2.361 178.490 176.117 0.021 0.000 1.075 8 I CA 1.227 62.489 61.300 -0.063 0.000 1.334 8 I CB -0.188 37.809 38.000 -0.004 0.000 1.040 8 I HN -0.044 nan 8.210 nan 0.000 0.405 9 E N 0.734 120.963 120.200 0.049 0.000 2.049 9 E HA -0.293 4.056 4.350 -0.001 0.000 0.198 9 E C 2.329 178.980 176.600 0.085 0.000 1.007 9 E CA 1.572 58.005 56.400 0.056 0.000 0.809 9 E CB -0.251 29.478 29.700 0.048 0.000 0.749 9 E HN 0.544 nan 8.360 nan 0.000 0.450 10 A N 0.372 123.268 122.820 0.127 0.000 1.908 10 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 10 A C 1.715 179.385 177.584 0.144 0.000 1.181 10 A CA 1.382 53.496 52.037 0.128 0.000 0.627 10 A CB -0.909 18.186 19.000 0.157 0.000 0.818 10 A HN 0.359 nan 8.150 nan 0.000 0.445 11 W N -0.125 121.138 121.300 -0.062 0.000 2.418 11 W HA 0.045 4.704 4.660 -0.001 0.000 0.292 11 W C 2.044 178.507 176.519 -0.094 0.000 1.213 11 W CA 0.920 58.215 57.345 -0.084 0.000 1.283 11 W CB -0.640 28.745 29.460 -0.125 0.000 1.119 11 W HN 0.228 nan 8.180 nan 0.000 0.542 12 L N -0.265 121.031 121.223 0.123 0.000 2.083 12 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 12 L C 2.017 178.899 176.870 0.021 0.000 1.083 12 L CA 1.264 56.127 54.840 0.038 0.000 0.752 12 L CB -0.719 41.349 42.059 0.014 0.000 0.899 12 L HN -0.121 nan 8.230 nan 0.000 0.433 13 D N -0.290 120.123 120.400 0.022 0.000 2.144 13 D HA -0.205 4.434 4.640 -0.001 0.000 0.200 13 D C 2.019 178.306 176.300 -0.022 0.000 0.978 13 D CA 1.055 55.057 54.000 0.002 0.000 0.833 13 D CB 0.045 40.849 40.800 0.006 0.000 0.961 13 D HN 0.380 nan 8.370 nan 0.000 0.470 14 E N -0.135 120.039 120.200 -0.044 0.000 2.274 14 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 14 E C 1.099 177.654 176.600 -0.075 0.000 0.996 14 E CA 0.817 57.165 56.400 -0.087 0.000 0.840 14 E CB 0.077 29.671 29.700 -0.177 0.000 0.772 14 E HN 0.269 nan 8.360 nan 0.000 0.491 15 G N 1.063 109.835 108.800 -0.046 0.000 2.159 15 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.256 15 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.256 15 G C 0.863 175.745 174.900 -0.031 0.000 0.977 15 G CA 0.508 45.590 45.100 -0.031 0.000 0.652 15 G HN 0.309 nan 8.290 nan 0.000 0.531 16 R N -0.998 119.470 120.500 -0.052 0.000 2.066 16 R HA 0.210 4.549 4.340 -0.001 0.000 0.232 16 R C 1.469 177.801 176.300 0.052 0.000 1.131 16 R CA 1.153 57.234 56.100 -0.032 0.000 0.955 16 R CB -0.109 30.116 30.300 -0.126 0.000 0.851 16 R HN 0.450 nan 8.270 nan 0.000 0.432 17 L N -0.102 121.185 121.223 0.106 0.000 2.375 17 L HA 0.288 4.628 4.340 -0.001 0.000 0.271 17 L C -0.859 176.017 176.870 0.010 0.000 1.107 17 L CA 0.478 55.356 54.840 0.063 0.000 0.806 17 L CB 1.895 43.973 42.059 0.032 0.000 1.146 17 L HN -0.143 nan 8.230 nan 0.000 0.447 18 S N 4.201 119.898 115.700 -0.006 0.000 2.572 18 S HA 0.727 5.196 4.470 -0.001 0.000 0.274 18 S C -1.166 173.444 174.600 0.016 0.000 1.150 18 S CA -0.540 57.662 58.200 0.003 0.000 0.944 18 S CB 0.716 63.922 63.200 0.010 0.000 1.071 18 S HN 0.500 nan 8.310 nan 0.000 0.479 19 I N 4.381 124.963 120.570 0.019 0.000 2.512 19 I HA 0.474 4.644 4.170 -0.001 0.000 0.287 19 I C -0.968 175.169 176.117 0.034 0.000 1.069 19 I CA -0.735 60.592 61.300 0.044 0.000 1.056 19 I CB 2.109 40.144 38.000 0.059 0.000 1.229 19 I HN 0.473 nan 8.210 nan 0.000 0.429 20 N N 7.205 125.926 118.700 0.035 0.000 2.410 20 N HA 0.397 5.136 4.740 -0.001 0.000 0.287 20 N C -2.819 172.705 175.510 0.024 0.000 1.044 20 N CA -1.245 51.819 53.050 0.023 0.000 0.881 20 N CB 2.687 41.182 38.487 0.013 0.000 1.405 20 N HN 0.260 nan 8.380 nan 0.000 0.490 21 P HA 0.109 nan 4.420 nan 0.000 0.271 21 P C -0.187 177.128 177.300 0.026 0.000 1.218 21 P CA -0.309 62.803 63.100 0.020 0.000 0.780 21 P CB 1.384 33.095 31.700 0.018 0.000 0.901 22 R N 3.455 123.969 120.500 0.023 0.000 2.370 22 R HA 0.215 4.555 4.340 -0.001 0.000 0.309 22 R C -1.984 174.333 176.300 0.029 0.000 1.059 22 R CA -1.238 54.877 56.100 0.026 0.000 0.981 22 R CB -0.541 29.771 30.300 0.020 0.000 0.972 22 R HN 0.359 nan 8.270 nan 0.000 0.437 23 P HA 0.139 nan 4.420 nan 0.000 0.272 23 P C -2.403 174.916 177.300 0.031 0.000 1.223 23 P CA -1.015 62.106 63.100 0.036 0.000 0.784 23 P CB 0.294 32.021 31.700 0.045 0.000 0.923 24 P HA 0.012 nan 4.420 nan 0.000 0.275 24 P C 0.863 178.180 177.300 0.027 0.000 1.270 24 P CA -0.200 62.915 63.100 0.025 0.000 0.791 24 P CB 0.533 32.246 31.700 0.022 0.000 1.089 25 V N 0.018 119.947 119.914 0.024 0.000 2.490 25 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 25 V C 2.137 178.246 176.094 0.026 0.000 1.061 25 V CA 2.005 64.320 62.300 0.025 0.000 1.064 25 V CB -1.326 30.510 31.823 0.022 0.000 0.670 25 V HN 0.526 nan 8.190 nan 0.000 0.461 26 E N -0.281 119.934 120.200 0.024 0.000 2.418 26 E HA -0.067 4.283 4.350 -0.001 0.000 0.197 26 E C 1.919 178.534 176.600 0.026 0.000 1.026 26 E CA 0.483 56.896 56.400 0.023 0.000 0.862 26 E CB -0.042 29.670 29.700 0.020 0.000 0.799 26 E HN 0.362 nan 8.360 nan 0.000 0.518 27 R N 0.033 120.551 120.500 0.030 0.000 2.468 27 R HA 0.300 4.639 4.340 -0.001 0.000 0.280 27 R C -0.183 176.143 176.300 0.044 0.000 0.963 27 R CA 0.026 56.148 56.100 0.035 0.000 1.083 27 R CB 0.582 30.904 30.300 0.037 0.000 1.200 27 R HN 0.165 nan 8.270 nan 0.000 0.541 28 I N 2.383 122.979 120.570 0.043 0.000 2.411 28 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 28 I C -0.966 175.176 176.117 0.042 0.000 1.012 28 I CA -0.840 60.491 61.300 0.051 0.000 1.119 28 I CB 1.380 39.411 38.000 0.052 0.000 1.261 28 I HN 0.065 nan 8.210 nan 0.000 0.448 29 N N 3.747 122.472 118.700 0.042 0.000 2.598 29 N HA 0.700 5.440 4.740 -0.001 0.000 0.263 29 N C 0.145 175.672 175.510 0.030 0.000 1.254 29 N CA -0.203 52.866 53.050 0.032 0.000 0.863 29 N CB 1.438 39.941 38.487 0.026 0.000 1.586 29 N HN 0.615 nan 8.380 nan 0.000 0.491 30 G N 0.755 109.569 108.800 0.024 0.000 2.815 30 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.326 30 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.326 30 G C 0.455 175.369 174.900 0.022 0.000 1.191 30 G CA 1.514 46.626 45.100 0.019 0.000 0.965 30 G HN 1.796 nan 8.290 nan 0.000 0.564 31 A N 0.138 122.971 122.820 0.021 0.000 2.568 31 A HA 0.714 5.033 4.320 -0.001 0.000 0.287 31 A C 0.468 178.073 177.584 0.036 0.000 0.967 31 A CA 1.494 53.547 52.037 0.026 0.000 1.004 31 A CB 0.140 19.145 19.000 0.008 0.000 1.233 31 A HN 2.102 nan 8.150 nan 0.000 0.513 32 T N -3.146 111.435 114.554 0.045 0.000 2.883 32 T HA 0.668 5.018 4.350 -0.001 0.000 0.301 32 T C -1.001 173.750 174.700 0.085 0.000 1.158 32 T CA -0.692 61.435 62.100 0.045 0.000 1.007 32 T CB 1.768 70.641 68.868 0.009 0.000 1.186 32 T HN 0.271 nan 8.240 nan 0.000 0.499 33 V N 1.888 121.867 119.914 0.108 0.000 2.495 33 V HA 0.403 4.523 4.120 -0.001 0.000 0.298 33 V C -0.445 175.690 176.094 0.069 0.000 1.031 33 V CA -0.899 61.471 62.300 0.117 0.000 0.871 33 V CB 1.618 33.565 31.823 0.206 0.000 0.988 33 V HN 0.935 nan 8.190 nan 0.000 0.432 34 D N 3.078 123.511 120.400 0.056 0.000 2.382 34 D HA 0.380 5.020 4.640 -0.001 0.000 0.245 34 D C 0.032 176.361 176.300 0.048 0.000 1.120 34 D CA 0.213 54.239 54.000 0.044 0.000 0.890 34 D CB 2.098 42.921 40.800 0.039 0.000 1.201 34 D HN 0.484 nan 8.370 nan 0.000 0.433 35 V N -0.175 119.764 119.914 0.041 0.000 2.919 35 V HA 0.679 4.799 4.120 -0.001 0.000 0.316 35 V C -0.079 176.039 176.094 0.041 0.000 1.077 35 V CA -1.031 61.293 62.300 0.040 0.000 0.977 35 V CB 2.235 34.076 31.823 0.029 0.000 1.039 35 V HN 0.357 nan 8.190 nan 0.000 0.441 36 R N 1.283 121.805 120.500 0.037 0.000 2.787 36 R HA 0.677 5.016 4.340 -0.001 0.000 0.271 36 R C -1.210 175.114 176.300 0.040 0.000 0.993 36 R CA -1.010 55.115 56.100 0.041 0.000 0.993 36 R CB 1.945 32.266 30.300 0.036 0.000 1.155 36 R HN 0.721 nan 8.270 nan 0.000 0.486 37 L N 1.378 122.637 121.223 0.060 0.000 2.331 37 L HA 0.320 4.659 4.340 -0.001 0.000 0.278 37 L C 0.429 177.312 176.870 0.022 0.000 1.106 37 L CA 0.583 55.462 54.840 0.066 0.000 0.824 37 L CB 1.099 43.240 42.059 0.137 0.000 1.142 37 L HN 0.757 nan 8.230 nan 0.000 0.443 38 G N 2.952 111.720 108.800 -0.055 0.000 2.504 38 G HA2 0.115 4.075 3.960 -0.001 0.000 0.257 38 G HA3 0.115 4.075 3.960 -0.001 0.000 0.257 38 G C 0.266 175.116 174.900 -0.083 0.000 1.451 38 G CA 0.240 45.293 45.100 -0.078 0.000 1.059 38 G HN 0.842 nan 8.290 nan 0.000 0.550 39 N N -1.362 117.288 118.700 -0.083 0.000 2.299 39 N HA 0.126 4.865 4.740 -0.001 0.000 0.246 39 N C -0.311 175.222 175.510 0.039 0.000 1.254 39 N CA -0.211 52.872 53.050 0.055 0.000 0.879 39 N CB 0.629 39.175 38.487 0.099 0.000 1.214 39 N HN 0.322 nan 8.380 nan 0.000 0.510 40 K N 0.251 120.483 120.400 -0.280 0.000 2.316 40 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 40 K C -1.420 174.840 176.600 -0.568 0.000 0.934 40 K CA -0.478 55.697 56.287 -0.188 0.000 0.802 40 K CB 1.627 34.051 32.500 -0.128 0.000 1.171 40 K HN -0.087 nan 8.250 nan 0.000 0.426 41 F N 0.259 120.174 119.950 -0.057 0.000 2.645 41 F HA 0.542 5.068 4.527 -0.001 0.000 0.310 41 F C -0.291 175.473 175.800 -0.061 0.000 1.102 41 F CA -0.909 57.013 58.000 -0.131 0.000 0.952 41 F CB 2.127 40.973 39.000 -0.257 0.000 1.326 41 F HN 0.156 nan 8.300 nan 0.000 0.456 42 R N 0.227 120.789 120.500 0.103 0.000 2.651 42 R HA 0.687 5.027 4.340 -0.001 0.000 0.278 42 R C -1.169 175.125 176.300 -0.010 0.000 1.010 42 R CA -0.722 55.388 56.100 0.016 0.000 0.896 42 R CB 2.681 32.917 30.300 -0.107 0.000 1.211 42 R HN 0.872 nan 8.270 nan 0.000 0.456 43 T N -1.141 113.400 114.554 -0.022 0.000 2.910 43 T HA 0.650 5.000 4.350 -0.001 0.000 0.287 43 T C -0.471 174.077 174.700 -0.253 0.000 1.050 43 T CA -0.644 61.459 62.100 0.005 0.000 1.011 43 T CB 1.029 70.035 68.868 0.230 0.000 1.195 43 T HN 0.201 nan 8.240 nan 0.000 0.540 44 F N 0.010 120.046 119.950 0.144 0.000 2.458 44 F HA 0.647 5.173 4.527 -0.001 0.000 0.330 44 F C 0.958 176.812 175.800 0.091 0.000 1.082 44 F CA -1.147 56.914 58.000 0.101 0.000 0.995 44 F CB 1.769 40.829 39.000 0.099 0.000 1.170 44 F HN 0.344 nan 8.300 nan 0.000 0.478 45 R N 0.836 121.454 120.500 0.197 0.000 2.477 45 R HA 0.272 4.612 4.340 -0.001 0.000 0.285 45 R C 1.050 177.343 176.300 -0.013 0.000 1.415 45 R CA -0.294 55.857 56.100 0.085 0.000 1.446 45 R CB 0.878 31.159 30.300 -0.032 0.000 1.110 45 R HN 0.974 nan 8.270 nan 0.000 0.590 46 G N 1.253 110.115 108.800 0.103 0.000 2.509 46 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 46 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 46 G C 1.144 176.064 174.900 0.033 0.000 1.124 46 G CA 0.302 45.447 45.100 0.075 0.000 0.776 46 G HN 0.687 nan 8.290 nan 0.000 0.547 47 H N 0.359 119.474 119.070 0.075 0.000 2.559 47 H HA -0.022 4.534 4.556 -0.001 0.000 0.273 47 H C 1.766 177.126 175.328 0.055 0.000 1.000 47 H CA 1.490 57.573 56.048 0.059 0.000 1.195 47 H CB -0.519 29.273 29.762 0.049 0.000 1.368 47 H HN 0.366 nan 8.280 nan 0.000 0.592 48 T N -2.485 111.882 114.554 -0.312 0.000 3.060 48 T HA 0.590 4.940 4.350 -0.001 0.000 0.249 48 T C 0.735 175.402 174.700 -0.055 0.000 1.079 48 T CA 0.072 62.072 62.100 -0.167 0.000 1.013 48 T CB 0.264 68.996 68.868 -0.227 0.000 0.975 48 T HN 0.546 nan 8.240 nan 0.000 0.518 49 A N -0.314 122.491 122.820 -0.026 0.000 2.606 49 A HA 0.897 5.216 4.320 -0.001 0.000 0.293 49 A C 0.941 178.565 177.584 0.068 0.000 1.082 49 A CA -0.360 51.682 52.037 0.008 0.000 0.685 49 A CB 0.682 19.663 19.000 -0.032 0.000 1.284 49 A HN 0.274 nan 8.150 nan 0.000 0.408 50 A N 0.143 123.042 122.820 0.131 0.000 1.943 50 A HA 0.609 4.928 4.320 -0.001 0.000 0.213 50 A C 0.462 178.261 177.584 0.357 0.000 1.181 50 A CA 1.638 53.820 52.037 0.241 0.000 0.653 50 A CB -0.370 18.829 19.000 0.331 0.000 0.833 50 A HN 1.911 nan 8.150 nan 0.000 0.451 51 F N -4.012 115.947 119.950 0.016 0.000 2.858 51 F HA 0.680 5.207 4.527 -0.001 0.000 0.319 51 F C -1.588 174.223 175.800 0.019 0.000 1.166 51 F CA -1.528 56.480 58.000 0.014 0.000 0.899 51 F CB 0.814 39.819 39.000 0.010 0.000 1.332 51 F HN -0.168 nan 8.300 nan 0.000 0.461 52 I N 1.781 122.294 120.570 -0.095 0.000 2.418 52 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 52 I C -1.161 174.907 176.117 -0.081 0.000 1.008 52 I CA -0.539 60.634 61.300 -0.213 0.000 1.104 52 I CB 1.544 39.515 38.000 -0.049 0.000 1.264 52 I HN 0.507 nan 8.210 nan 0.000 0.438 53 D N 7.056 127.330 120.400 -0.210 0.000 2.422 53 D HA 0.183 4.823 4.640 -0.001 0.000 0.227 53 D C 1.069 177.388 176.300 0.033 0.000 1.190 53 D CA 0.073 54.097 54.000 0.040 0.000 0.905 53 D CB 0.935 41.754 40.800 0.032 0.000 1.034 53 D HN 0.472 nan 8.370 nan 0.000 0.507 54 L N 2.131 123.393 121.223 0.065 0.000 2.079 54 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 54 L C 1.596 178.489 176.870 0.039 0.000 1.081 54 L CA 1.062 55.931 54.840 0.047 0.000 0.752 54 L CB -0.302 41.790 42.059 0.054 0.000 0.896 54 L HN 0.360 nan 8.230 nan 0.000 0.433 55 S N -0.962 114.765 115.700 0.045 0.000 2.457 55 S HA 0.447 4.916 4.470 -0.001 0.000 0.237 55 S C 0.190 174.811 174.600 0.035 0.000 1.213 55 S CA -0.443 57.778 58.200 0.035 0.000 1.218 55 S CB 0.360 63.581 63.200 0.035 0.000 0.922 55 S HN 0.185 nan 8.310 nan 0.000 0.488 56 G N 1.501 110.320 108.800 0.030 0.000 2.613 56 G HA2 0.689 4.648 3.960 -0.001 0.000 0.303 56 G HA3 0.689 4.648 3.960 -0.001 0.000 0.303 56 G C -3.001 171.906 174.900 0.012 0.000 1.312 56 G CA -2.185 42.933 45.100 0.029 0.000 1.036 56 G HN 0.328 nan 8.290 nan 0.000 0.513 57 P HA 0.079 nan 4.420 nan 0.000 0.262 57 P C 0.730 178.026 177.300 -0.007 0.000 1.182 57 P CA -0.049 63.052 63.100 0.003 0.000 0.761 57 P CB 1.043 32.746 31.700 0.004 0.000 0.795 58 K N 3.020 123.416 120.400 -0.006 0.000 2.044 58 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 58 K C 0.971 177.562 176.600 -0.015 0.000 1.049 58 K CA 1.849 58.130 56.287 -0.010 0.000 0.927 58 K CB -0.181 32.313 32.500 -0.010 0.000 0.713 58 K HN 0.369 nan 8.250 nan 0.000 0.443 59 D N 0.558 120.950 120.400 -0.014 0.000 2.144 59 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 59 D C 1.679 177.965 176.300 -0.023 0.000 0.978 59 D CA 1.203 55.194 54.000 -0.015 0.000 0.833 59 D CB -0.085 40.708 40.800 -0.011 0.000 0.961 59 D HN 0.449 nan 8.370 nan 0.000 0.470 60 E N 0.270 120.454 120.200 -0.028 0.000 2.204 60 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 60 E C 2.212 178.768 176.600 -0.073 0.000 0.989 60 E CA 0.329 56.701 56.400 -0.047 0.000 0.824 60 E CB 0.299 29.972 29.700 -0.045 0.000 0.756 60 E HN 0.095 nan 8.360 nan 0.000 0.477 61 V N 0.349 120.228 119.914 -0.058 0.000 2.407 61 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 61 V C 2.334 178.404 176.094 -0.041 0.000 1.041 61 V CA 1.632 63.896 62.300 -0.060 0.000 1.040 61 V CB -0.308 31.494 31.823 -0.034 0.000 0.671 61 V HN 0.239 nan 8.190 nan 0.000 0.455 62 S N 0.470 116.154 115.700 -0.027 0.000 2.359 62 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 62 S C 2.145 176.733 174.600 -0.020 0.000 1.035 62 S CA 1.853 60.043 58.200 -0.018 0.000 1.018 62 S CB -0.376 62.815 63.200 -0.015 0.000 0.876 62 S HN 0.595 nan 8.310 nan 0.000 0.448 63 A N 1.254 124.058 122.820 -0.027 0.000 1.933 63 A HA 0.224 4.544 4.320 -0.001 0.000 0.218 63 A C 2.465 180.029 177.584 -0.033 0.000 1.175 63 A CA 1.854 53.875 52.037 -0.026 0.000 0.628 63 A CB -1.345 17.639 19.000 -0.027 0.000 0.814 63 A HN 0.784 nan 8.150 nan 0.000 0.444 64 A N -0.207 122.581 122.820 -0.053 0.000 1.902 64 A HA -0.028 4.292 4.320 -0.001 0.000 0.217 64 A C 2.164 179.729 177.584 -0.031 0.000 1.181 64 A CA 1.456 53.454 52.037 -0.064 0.000 0.623 64 A CB -0.605 18.321 19.000 -0.123 0.000 0.818 64 A HN 0.466 nan 8.150 nan 0.000 0.443 65 L N -0.427 120.787 121.223 -0.015 0.000 2.046 65 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 65 L C 1.961 178.837 176.870 0.009 0.000 1.077 65 L CA 1.510 56.360 54.840 0.015 0.000 0.747 65 L CB -0.614 41.460 42.059 0.024 0.000 0.896 65 L HN 0.306 nan 8.230 nan 0.000 0.432 66 D N -0.408 119.991 120.400 -0.002 0.000 2.219 66 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 66 D C 2.343 178.638 176.300 -0.009 0.000 0.970 66 D CA 0.862 54.859 54.000 -0.005 0.000 0.851 66 D CB 0.001 40.798 40.800 -0.005 0.000 0.943 66 D HN 0.250 nan 8.370 nan 0.000 0.488 67 R N 0.350 120.841 120.500 -0.016 0.000 2.075 67 R HA -0.000 4.339 4.340 -0.001 0.000 0.226 67 R C 1.344 177.622 176.300 -0.035 0.000 1.114 67 R CA 0.406 56.490 56.100 -0.027 0.000 0.972 67 R CB 0.034 30.311 30.300 -0.037 0.000 0.869 67 R HN 0.147 nan 8.270 nan 0.000 0.437 71 D N 1.404 121.817 120.400 0.021 0.000 2.361 71 D HA 0.284 4.923 4.640 -0.001 0.000 0.239 71 D C 0.278 176.602 176.300 0.039 0.000 1.200 71 D CA 0.070 54.085 54.000 0.026 0.000 0.915 71 D CB 0.338 41.159 40.800 0.036 0.000 1.170 71 D HN 0.673 nan 8.370 nan 0.000 0.444 72 E N 0.315 120.538 120.200 0.038 0.000 2.414 72 E HA 0.103 4.453 4.350 -0.001 0.000 0.263 72 E C -0.463 176.193 176.600 0.094 0.000 1.000 72 E CA -0.092 56.341 56.400 0.056 0.000 0.914 72 E CB 0.394 30.115 29.700 0.035 0.000 0.948 72 E HN 0.280 nan 8.360 nan 0.000 0.444 73 I N 4.734 125.396 120.570 0.153 0.000 2.336 73 I HA 0.165 4.334 4.170 -0.001 0.000 0.292 73 I C -0.739 175.517 176.117 0.232 0.000 0.991 73 I CA -0.761 60.659 61.300 0.200 0.000 1.227 73 I CB 1.539 39.708 38.000 0.281 0.000 1.366 73 I HN 0.236 nan 8.210 nan 0.000 0.466 74 V N 7.508 127.524 119.914 0.171 0.000 2.357 74 V HA 0.376 4.496 4.120 -0.001 0.000 0.284 74 V C 0.114 176.300 176.094 0.153 0.000 1.018 74 V CA -0.624 61.770 62.300 0.157 0.000 0.841 74 V CB 1.373 33.254 31.823 0.096 0.000 0.991 74 V HN 0.484 nan 8.190 nan 0.000 0.437 75 L N 4.162 125.502 121.223 0.194 0.000 2.326 75 L HA 0.486 4.826 4.340 -0.001 0.000 0.278 75 L C 0.269 177.201 176.870 0.103 0.000 1.092 75 L CA -0.347 54.580 54.840 0.144 0.000 0.810 75 L CB 1.016 43.182 42.059 0.178 0.000 1.153 75 L HN 0.575 nan 8.230 nan 0.000 0.439 76 D N 1.338 121.781 120.400 0.071 0.000 2.469 76 D HA 0.045 4.685 4.640 -0.001 0.000 0.278 76 D C 0.117 176.446 176.300 0.048 0.000 1.231 76 D CA -0.385 53.648 54.000 0.054 0.000 1.075 76 D CB 0.524 41.350 40.800 0.043 0.000 1.121 76 D HN 0.484 nan 8.370 nan 0.000 0.571 77 E N 0.057 120.279 120.200 0.037 0.000 2.417 77 E HA 0.136 4.485 4.350 -0.001 0.000 0.261 77 E C 0.426 177.042 176.600 0.026 0.000 1.000 77 E CA 0.264 56.682 56.400 0.031 0.000 0.919 77 E CB 0.090 29.806 29.700 0.026 0.000 0.955 77 E HN 0.617 nan 8.360 nan 0.000 0.455 78 G N 3.903 112.717 108.800 0.023 0.000 2.258 78 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.274 78 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.274 78 G C -0.107 174.797 174.900 0.007 0.000 1.021 78 G CA 0.759 45.867 45.100 0.014 0.000 0.798 78 G HN 0.668 nan 8.290 nan 0.000 0.507 79 E N -0.134 120.071 120.200 0.008 0.000 2.277 79 E HA 0.635 4.984 4.350 -0.001 0.000 0.274 79 E C 0.451 177.012 176.600 -0.064 0.000 1.022 79 E CA 0.026 56.421 56.400 -0.008 0.000 0.853 79 E CB 1.435 31.144 29.700 0.015 0.000 1.086 79 E HN 0.533 nan 8.360 nan 0.000 0.397 80 A N 2.476 125.196 122.820 -0.167 0.000 2.337 80 A HA 0.543 4.862 4.320 -0.001 0.000 0.331 80 A C -1.356 175.952 177.584 -0.460 0.000 1.137 80 A CA -0.566 51.251 52.037 -0.366 0.000 0.807 80 A CB 0.651 19.266 19.000 -0.643 0.000 1.250 80 A HN 0.605 nan 8.150 nan 0.000 0.468 81 F N 1.335 120.898 119.950 -0.644 0.000 2.415 81 F HA 0.602 5.128 4.527 -0.001 0.000 0.348 81 F C -1.172 174.266 175.800 -0.604 0.000 1.119 81 F CA -0.403 57.208 58.000 -0.649 0.000 1.069 81 F CB 0.853 39.227 39.000 -1.042 0.000 1.124 81 F HN 0.510 nan 8.300 nan 0.000 0.472 82 Y N 7.189 127.146 120.300 -0.573 0.000 2.454 82 Y HA 0.365 4.914 4.550 -0.001 0.000 0.345 82 Y C -0.417 175.188 175.900 -0.492 0.000 0.970 82 Y CA -0.763 57.063 58.100 -0.457 0.000 1.204 82 Y CB 0.865 39.069 38.460 -0.426 0.000 1.122 82 Y HN 0.451 nan 8.280 nan 0.000 0.514 83 L N 5.705 126.851 121.223 -0.128 0.000 2.283 83 L HA 0.284 4.624 4.340 -0.001 0.000 0.287 83 L C -0.377 176.395 176.870 -0.165 0.000 1.073 83 L CA -0.081 54.755 54.840 -0.007 0.000 0.822 83 L CB -0.315 41.771 42.059 0.045 0.000 1.186 83 L HN 0.543 nan 8.230 nan 0.000 0.436 84 H N 5.338 124.413 119.070 0.007 0.000 2.481 84 H HA 0.347 4.902 4.556 -0.001 0.000 0.339 84 H C -2.207 173.075 175.328 -0.077 0.000 1.131 84 H CA -1.920 54.109 56.048 -0.031 0.000 1.301 84 H CB 1.134 30.879 29.762 -0.028 0.000 1.476 84 H HN 0.417 nan 8.280 nan 0.000 0.529 85 P HA -0.073 nan 4.420 nan 0.000 0.263 85 P C 0.819 178.073 177.300 -0.077 0.000 1.175 85 P CA 1.334 64.387 63.100 -0.078 0.000 0.761 85 P CB 0.276 31.960 31.700 -0.025 0.000 0.794 86 G N 1.125 109.786 108.800 -0.231 0.000 2.155 86 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.257 86 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.257 86 G C -0.123 174.821 174.900 0.074 0.000 0.983 86 G CA -0.217 44.857 45.100 -0.043 0.000 0.676 86 G HN 0.520 nan 8.290 nan 0.000 0.528 87 E N -0.487 119.701 120.200 -0.021 0.000 2.158 87 E HA 0.579 4.929 4.350 -0.001 0.000 0.271 87 E C -0.183 176.564 176.600 0.244 0.000 0.911 87 E CA -0.956 55.541 56.400 0.161 0.000 0.767 87 E CB 2.077 31.892 29.700 0.192 0.000 1.120 87 E HN 0.298 nan 8.360 nan 0.000 0.405 88 L N 2.161 123.597 121.223 0.355 0.000 2.312 88 L HA 0.673 5.012 4.340 -0.001 0.000 0.281 88 L C -0.831 176.360 176.870 0.535 0.000 1.070 88 L CA -0.165 54.925 54.840 0.416 0.000 0.805 88 L CB 1.130 43.312 42.059 0.206 0.000 1.174 88 L HN 0.587 nan 8.230 nan 0.000 0.434 89 A N 5.219 128.347 122.820 0.514 0.000 2.572 89 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 89 A C -1.571 176.177 177.584 0.274 0.000 1.072 89 A CA -0.700 51.611 52.037 0.457 0.000 0.691 89 A CB 1.132 20.395 19.000 0.439 0.000 1.291 89 A HN 0.684 nan 8.150 nan 0.000 0.404 90 L N 0.784 122.075 121.223 0.114 0.000 2.334 90 L HA 0.826 5.165 4.340 -0.001 0.000 0.275 90 L C 0.537 177.313 176.870 -0.156 0.000 1.036 90 L CA -0.331 54.480 54.840 -0.049 0.000 0.807 90 L CB 1.663 43.675 42.059 -0.078 0.000 1.231 90 L HN 1.006 nan 8.230 nan 0.000 0.438 91 A N 2.205 124.816 122.820 -0.350 0.000 2.583 91 A HA 0.881 5.200 4.320 -0.001 0.000 0.299 91 A C -1.575 175.735 177.584 -0.458 0.000 1.258 91 A CA -0.519 51.193 52.037 -0.542 0.000 0.682 91 A CB 1.935 20.637 19.000 -0.497 0.000 1.332 91 A HN 0.397 nan 8.150 nan 0.000 0.485 92 V N -0.123 119.525 119.914 -0.444 0.000 3.087 92 V HA 0.664 4.783 4.120 -0.001 0.000 0.306 92 V C -0.154 175.815 176.094 -0.209 0.000 1.187 92 V CA 0.183 62.315 62.300 -0.280 0.000 0.999 92 V CB 2.410 34.106 31.823 -0.212 0.000 1.049 92 V HN 1.553 nan 8.190 nan 0.000 0.431 93 T N 2.765 117.242 114.554 -0.130 0.000 2.913 93 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 93 T C 0.923 175.596 174.700 -0.045 0.000 1.029 93 T CA -0.055 62.006 62.100 -0.066 0.000 1.104 93 T CB 1.171 70.019 68.868 -0.034 0.000 0.964 93 T HN 0.663 nan 8.240 nan 0.000 0.532 94 L N 0.568 121.778 121.223 -0.021 0.000 2.046 94 L HA 0.130 4.469 4.340 -0.001 0.000 0.208 94 L C 0.817 177.691 176.870 0.007 0.000 1.077 94 L CA 1.692 56.528 54.840 -0.007 0.000 0.747 94 L CB -0.989 41.075 42.059 0.008 0.000 0.896 94 L HN 0.748 nan 8.230 nan 0.000 0.432 95 E N -0.266 119.945 120.200 0.019 0.000 2.289 95 E HA 0.208 4.557 4.350 -0.001 0.000 0.278 95 E C -0.128 176.502 176.600 0.050 0.000 1.032 95 E CA 0.071 56.493 56.400 0.036 0.000 0.854 95 E CB 0.923 30.653 29.700 0.050 0.000 1.046 95 E HN 0.116 nan 8.360 nan 0.000 0.409 96 S N 1.981 117.710 115.700 0.049 0.000 2.562 96 S HA 0.407 4.876 4.470 -0.001 0.000 0.275 96 S C -0.583 174.073 174.600 0.093 0.000 1.281 96 S CA -0.716 57.523 58.200 0.066 0.000 1.045 96 S CB 0.419 63.635 63.200 0.026 0.000 0.962 96 S HN 0.272 nan 8.310 nan 0.000 0.503 97 V N 4.185 124.193 119.914 0.158 0.000 2.604 97 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 97 V C -0.209 175.992 176.094 0.180 0.000 1.043 97 V CA -0.670 61.743 62.300 0.189 0.000 0.888 97 V CB 2.185 34.165 31.823 0.261 0.000 0.995 97 V HN 0.924 nan 8.190 nan 0.000 0.429 98 T N 5.892 120.516 114.554 0.117 0.000 2.840 98 T HA 0.627 4.976 4.350 -0.001 0.000 0.287 98 T C -0.609 174.154 174.700 0.104 0.000 0.991 98 T CA -0.318 61.826 62.100 0.074 0.000 0.964 98 T CB 0.829 69.702 68.868 0.008 0.000 0.954 98 T HN 0.357 nan 8.240 nan 0.000 0.438 99 L N 5.520 126.830 121.223 0.145 0.000 2.325 99 L HA 0.582 4.921 4.340 -0.001 0.000 0.278 99 L C -1.981 174.960 176.870 0.119 0.000 1.023 99 L CA -2.434 52.489 54.840 0.139 0.000 0.811 99 L CB 1.812 43.970 42.059 0.164 0.000 1.249 99 L HN 0.346 nan 8.230 nan 0.000 0.431 100 P HA 0.134 nan 4.420 nan 0.000 0.279 100 P C 0.052 177.421 177.300 0.116 0.000 1.282 100 P CA -0.431 62.735 63.100 0.111 0.000 0.788 100 P CB 1.000 32.776 31.700 0.127 0.000 1.139 101 A N 0.190 123.067 122.820 0.094 0.000 2.119 101 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 101 A C 1.025 178.666 177.584 0.095 0.000 1.153 101 A CA 1.461 53.549 52.037 0.086 0.000 0.692 101 A CB -1.168 17.870 19.000 0.063 0.000 0.799 101 A HN 0.627 nan 8.150 nan 0.000 0.458 102 D N -1.430 119.045 120.400 0.126 0.000 2.525 102 D HA 0.403 5.042 4.640 -0.001 0.000 0.229 102 D C -0.330 176.074 176.300 0.173 0.000 1.202 102 D CA -0.213 53.873 54.000 0.144 0.000 0.828 102 D CB 0.017 40.910 40.800 0.155 0.000 1.008 102 D HN 0.185 nan 8.370 nan 0.000 0.493 103 L N -0.038 121.266 121.223 0.135 0.000 2.482 103 L HA 0.564 4.903 4.340 -0.001 0.000 0.263 103 L C -1.745 175.143 176.870 0.031 0.000 0.957 103 L CA -1.044 53.848 54.840 0.087 0.000 0.836 103 L CB 2.361 44.486 42.059 0.109 0.000 1.324 103 L HN -0.105 nan 8.230 nan 0.000 0.406 104 V N 3.482 123.378 119.914 -0.030 0.000 2.769 104 V HA 0.981 5.100 4.120 -0.001 0.000 0.312 104 V C -0.035 175.868 176.094 -0.319 0.000 1.061 104 V CA 0.215 62.389 62.300 -0.210 0.000 0.931 104 V CB 1.939 33.592 31.823 -0.282 0.000 1.010 104 V HN 0.903 nan 8.190 nan 0.000 0.433 105 G N 3.795 112.244 108.800 -0.583 0.000 2.473 105 G HA2 0.686 4.645 3.960 -0.001 0.000 0.321 105 G HA3 0.686 4.645 3.960 -0.001 0.000 0.321 105 G C -2.100 172.162 174.900 -1.063 0.000 1.200 105 G CA -0.658 44.053 45.100 -0.648 0.000 0.963 105 G HN 0.715 nan 8.290 nan 0.000 0.483 106 W N 0.441 121.433 121.300 -0.515 0.000 2.900 106 W HA 0.485 5.144 4.660 -0.001 0.000 0.336 106 W C -0.752 175.522 176.519 -0.408 0.000 1.064 106 W CA -0.821 56.211 57.345 -0.522 0.000 1.237 106 W CB 2.181 31.342 29.460 -0.498 0.000 1.391 106 W HN 0.436 nan 8.180 nan 0.000 0.468 107 L N 4.691 125.845 121.223 -0.116 0.000 2.265 107 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 107 L C -0.372 176.600 176.870 0.169 0.000 1.058 107 L CA 0.333 55.157 54.840 -0.027 0.000 0.809 107 L CB 0.104 42.120 42.059 -0.073 0.000 1.179 107 L HN 0.285 nan 8.230 nan 0.000 0.429 108 D N 3.374 123.843 120.400 0.116 0.000 2.217 108 D HA 0.466 5.105 4.640 -0.001 0.000 0.248 108 D C 0.242 176.616 176.300 0.123 0.000 1.008 108 D CA -0.039 54.047 54.000 0.145 0.000 0.914 108 D CB 1.931 42.776 40.800 0.076 0.000 1.182 108 D HN 0.714 nan 8.370 nan 0.000 0.451 109 G N 0.565 109.437 108.800 0.120 0.000 2.735 109 G HA2 0.392 4.351 3.960 -0.001 0.000 0.192 109 G HA3 0.392 4.351 3.960 -0.001 0.000 0.192 109 G C -0.274 174.664 174.900 0.062 0.000 1.547 109 G CA -0.272 44.884 45.100 0.093 0.000 1.080 109 G HN 0.371 nan 8.290 nan 0.000 0.569 110 R N -1.397 119.131 120.500 0.047 0.000 2.651 110 R HA 0.382 4.722 4.340 -0.001 0.000 0.278 110 R C 0.688 177.000 176.300 0.019 0.000 1.010 110 R CA -0.467 55.651 56.100 0.031 0.000 0.896 110 R CB 1.884 32.202 30.300 0.030 0.000 1.211 110 R HN 0.463 nan 8.270 nan 0.000 0.456 111 S N 0.571 116.279 115.700 0.012 0.000 2.383 111 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 111 S C 1.373 175.974 174.600 0.003 0.000 1.030 111 S CA 1.955 60.158 58.200 0.006 0.000 1.002 111 S CB 0.052 63.254 63.200 0.003 0.000 0.829 111 S HN 0.627 nan 8.310 nan 0.000 0.467 112 S N 0.935 116.637 115.700 0.003 0.000 2.423 112 S HA 0.100 4.569 4.470 -0.001 0.000 0.231 112 S C 1.630 176.227 174.600 -0.006 0.000 1.014 112 S CA 0.923 59.122 58.200 -0.001 0.000 0.965 112 S CB -0.231 62.969 63.200 0.000 0.000 0.785 112 S HN 0.456 nan 8.310 nan 0.000 0.495 113 L N 0.617 121.839 121.223 -0.002 0.000 2.168 113 L HA 0.121 4.461 4.340 -0.001 0.000 0.203 113 L C 2.741 179.606 176.870 -0.009 0.000 1.078 113 L CA 0.785 55.619 54.840 -0.010 0.000 0.780 113 L CB -0.660 41.398 42.059 -0.001 0.000 0.939 113 L HN 0.266 nan 8.230 nan 0.000 0.451 114 A N 0.608 123.427 122.820 -0.001 0.000 1.948 114 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 114 A C 2.291 179.872 177.584 -0.005 0.000 1.177 114 A CA 1.656 53.692 52.037 -0.002 0.000 0.636 114 A CB -0.527 18.471 19.000 -0.002 0.000 0.815 114 A HN 0.347 nan 8.150 nan 0.000 0.449 115 R N -1.018 119.478 120.500 -0.007 0.000 2.339 115 R HA 0.181 4.520 4.340 -0.001 0.000 0.199 115 R C 0.595 176.888 176.300 -0.011 0.000 1.018 115 R CA 0.522 56.617 56.100 -0.008 0.000 1.036 115 R CB -0.163 30.134 30.300 -0.007 0.000 0.899 115 R HN 0.493 nan 8.270 nan 0.000 0.473 116 L N -1.249 119.964 121.223 -0.017 0.000 2.906 116 L HA 0.327 4.667 4.340 -0.001 0.000 0.255 116 L C 0.939 177.791 176.870 -0.030 0.000 1.166 116 L CA 0.014 54.840 54.840 -0.025 0.000 0.977 116 L CB 1.087 43.126 42.059 -0.033 0.000 1.313 116 L HN 0.313 nan 8.230 nan 0.000 0.549 117 G N 0.552 109.341 108.800 -0.019 0.000 2.176 117 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.253 117 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.253 117 G C 0.005 174.896 174.900 -0.014 0.000 0.979 117 G CA 0.295 45.387 45.100 -0.013 0.000 0.641 117 G HN 0.175 nan 8.290 nan 0.000 0.530 121 H N -1.579 117.503 119.070 0.020 0.000 2.990 121 H HA 0.858 5.414 4.556 -0.001 0.000 0.336 121 H C -1.721 173.600 175.328 -0.013 0.000 1.306 121 H CA -0.715 55.315 56.048 -0.030 0.000 1.118 121 H CB 2.089 31.830 29.762 -0.036 0.000 1.856 121 H HN 0.051 nan 8.280 nan 0.000 0.538 122 V N 2.774 122.780 119.914 0.154 0.000 2.320 122 V HA 0.201 4.321 4.120 -0.001 0.000 0.268 122 V C 0.190 176.373 176.094 0.149 0.000 1.021 122 V CA -0.099 62.233 62.300 0.054 0.000 0.813 122 V CB 0.313 32.142 31.823 0.011 0.000 1.054 122 V HN 1.294 nan 8.190 nan 0.000 0.444 123 T N 0.924 115.611 114.554 0.221 0.000 3.397 123 T HA -0.183 4.167 4.350 -0.001 0.000 0.401 123 T C 0.068 174.839 174.700 0.118 0.000 0.769 123 T CA 0.984 63.200 62.100 0.193 0.000 1.981 123 T CB -1.181 67.724 68.868 0.063 0.000 1.714 123 T HN 1.937 nan 8.240 nan 0.000 0.632 124 A N 1.686 124.560 122.820 0.090 0.000 2.604 124 A HA 0.672 4.992 4.320 -0.001 0.000 0.285 124 A C 0.089 177.548 177.584 -0.209 0.000 1.095 124 A CA -0.248 51.764 52.037 -0.041 0.000 0.842 124 A CB 0.464 19.445 19.000 -0.032 0.000 1.385 124 A HN 1.251 nan 8.150 nan 0.000 0.404 125 H N 0.034 118.842 119.070 -0.436 0.000 3.007 125 H HA 0.438 4.994 4.556 -0.001 0.000 0.251 125 H C 0.269 175.423 175.328 -0.291 0.000 1.188 125 H CA -0.414 55.344 56.048 -0.484 0.000 1.017 125 H CB 0.274 29.576 29.762 -0.766 0.000 1.805 125 H HN 0.467 nan 8.280 nan 0.000 0.659 126 R N 1.974 122.224 120.500 -0.417 0.000 2.254 126 R HA 0.263 4.602 4.340 -0.001 0.000 0.318 126 R C -0.807 175.040 176.300 -0.756 0.000 1.031 126 R CA -0.721 54.876 56.100 -0.838 0.000 0.905 126 R CB 0.647 30.519 30.300 -0.714 0.000 1.050 126 R HN 0.256 nan 8.270 nan 0.000 0.456 127 I N 4.465 124.528 120.570 -0.845 0.000 2.328 127 I HA 0.206 4.375 4.170 -0.001 0.000 0.287 127 I C 0.127 175.905 176.117 -0.566 0.000 1.012 127 I CA -0.599 60.245 61.300 -0.760 0.000 1.195 127 I CB 0.950 38.574 38.000 -0.626 0.000 1.350 127 I HN 0.533 nan 8.210 nan 0.000 0.464 128 D N 8.170 128.293 120.400 -0.462 0.000 2.360 128 D HA 0.206 4.845 4.640 -0.001 0.000 0.242 128 D C -2.165 174.117 176.300 -0.031 0.000 1.184 128 D CA -0.846 53.013 54.000 -0.235 0.000 0.930 128 D CB 0.907 41.611 40.800 -0.160 0.000 1.161 128 D HN 0.276 nan 8.370 nan 0.000 0.447 129 P HA 0.036 nan 4.420 nan 0.000 0.267 129 P C 0.730 178.125 177.300 0.158 0.000 1.205 129 P CA 0.285 63.435 63.100 0.083 0.000 0.765 129 P CB 0.705 32.446 31.700 0.068 0.000 0.828 130 G N 2.213 111.109 108.800 0.160 0.000 2.199 130 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 130 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 130 G C 0.062 175.087 174.900 0.208 0.000 0.982 130 G CA -0.226 44.974 45.100 0.166 0.000 0.632 130 G HN 0.638 nan 8.290 nan 0.000 0.529 131 W N 1.432 122.762 121.300 0.051 0.000 2.209 131 W HA 0.535 5.195 4.660 -0.001 0.000 0.344 131 W C -0.177 176.359 176.519 0.028 0.000 1.285 131 W CA 0.967 58.312 57.345 0.000 0.000 1.267 131 W CB 0.994 30.354 29.460 -0.166 0.000 1.167 131 W HN 0.410 nan 8.180 nan 0.000 0.574 132 S N 3.509 118.582 115.700 -1.044 0.000 2.689 132 S HA 0.649 5.118 4.470 -0.001 0.000 0.274 132 S C -0.498 173.529 174.600 -0.955 0.000 1.176 132 S CA 0.296 58.067 58.200 -0.716 0.000 1.014 132 S CB 0.473 63.481 63.200 -0.321 0.000 1.071 132 S HN 1.129 nan 8.310 nan 0.000 0.478 133 G N 2.094 110.578 108.800 -0.526 0.000 2.352 133 G HA2 0.237 4.196 3.960 -0.001 0.000 0.302 133 G HA3 0.237 4.196 3.960 -0.001 0.000 0.302 133 G C -0.724 174.289 174.900 0.190 0.000 1.370 133 G CA -0.488 44.480 45.100 -0.219 0.000 0.918 133 G HN 0.884 nan 8.290 nan 0.000 0.610 134 C N -0.115 119.272 119.300 0.145 0.000 2.689 134 C HA 0.507 4.967 4.460 -0.001 0.000 0.409 134 C C 1.087 176.218 174.990 0.236 0.000 1.293 134 C CA 0.037 59.145 59.018 0.150 0.000 2.136 134 C CB -0.615 27.156 27.740 0.051 0.000 2.719 134 C HN 0.485 nan 8.230 nan 0.000 0.644 135 I N 2.584 123.211 120.570 0.095 0.000 2.336 135 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 135 I C -0.038 176.003 176.117 -0.126 0.000 0.991 135 I CA -0.168 61.107 61.300 -0.042 0.000 1.227 135 I CB 0.942 38.858 38.000 -0.141 0.000 1.366 135 I HN 0.299 nan 8.210 nan 0.000 0.466 136 V N 7.744 127.554 119.914 -0.174 0.000 2.530 136 V HA 0.219 4.338 4.120 -0.001 0.000 0.282 136 V C 0.238 176.166 176.094 -0.276 0.000 1.048 136 V CA -0.233 61.936 62.300 -0.218 0.000 0.997 136 V CB 1.145 32.839 31.823 -0.216 0.000 0.987 136 V HN 0.442 nan 8.190 nan 0.000 0.477 137 L N 4.764 125.775 121.223 -0.354 0.000 2.295 137 L HA 0.719 5.058 4.340 -0.001 0.000 0.285 137 L C 0.336 176.931 176.870 -0.458 0.000 1.035 137 L CA -0.460 54.096 54.840 -0.474 0.000 0.806 137 L CB 1.540 43.116 42.059 -0.805 0.000 1.214 137 L HN 0.666 nan 8.230 nan 0.000 0.426 138 A N 4.244 126.892 122.820 -0.287 0.000 2.322 138 A HA 0.583 4.902 4.320 -0.001 0.000 0.327 138 A C -0.706 176.866 177.584 -0.019 0.000 1.394 138 A CA -0.311 51.661 52.037 -0.108 0.000 0.921 138 A CB -0.218 18.777 19.000 -0.008 0.000 1.153 138 A HN 0.574 nan 8.150 nan 0.000 0.523 139 F N 1.396 121.411 119.950 0.108 0.000 2.384 139 F HA 0.459 4.985 4.527 -0.001 0.000 0.338 139 F C -0.054 175.870 175.800 0.207 0.000 1.103 139 F CA -0.283 57.789 58.000 0.120 0.000 1.157 139 F CB 1.175 40.234 39.000 0.099 0.000 1.167 139 F HN 0.616 nan 8.300 nan 0.000 0.529 140 Y N 3.429 123.885 120.300 0.260 0.000 2.396 140 Y HA 0.294 4.844 4.550 -0.001 0.000 0.332 140 Y C -1.058 174.900 175.900 0.096 0.000 1.034 140 Y CA -1.261 56.929 58.100 0.151 0.000 1.057 140 Y CB 1.123 39.634 38.460 0.085 0.000 1.220 140 Y HN 0.493 nan 8.280 nan 0.000 0.440 141 N N 2.919 121.298 118.700 -0.536 0.000 2.469 141 N HA 0.104 4.844 4.740 -0.001 0.000 0.239 141 N C 0.119 175.275 175.510 -0.590 0.000 1.053 141 N CA 0.392 53.201 53.050 -0.401 0.000 0.937 141 N CB 1.112 39.447 38.487 -0.254 0.000 1.163 141 N HN 0.684 nan 8.380 nan 0.000 0.509 142 S N 0.958 116.519 115.700 -0.233 0.000 2.575 142 S HA 0.225 4.694 4.470 -0.001 0.000 0.215 142 S C 1.050 175.639 174.600 -0.019 0.000 0.966 142 S CA -0.281 57.908 58.200 -0.017 0.000 0.911 142 S CB 0.022 63.336 63.200 0.191 0.000 0.780 142 S HN 0.418 nan 8.310 nan 0.000 0.514 143 G N 1.171 109.936 108.800 -0.058 0.000 2.508 143 G HA2 0.383 4.342 3.960 -0.001 0.000 0.278 143 G HA3 0.383 4.342 3.960 -0.001 0.000 0.278 143 G C 0.496 175.377 174.900 -0.031 0.000 1.389 143 G CA -0.628 44.452 45.100 -0.034 0.000 1.050 143 G HN 0.170 nan 8.290 nan 0.000 0.522 144 K N -1.326 119.062 120.400 -0.020 0.000 2.354 144 K HA 0.240 4.560 4.320 -0.001 0.000 0.194 144 K C 0.103 176.698 176.600 -0.009 0.000 1.045 144 K CA 0.107 56.387 56.287 -0.011 0.000 1.026 144 K CB 0.259 32.755 32.500 -0.007 0.000 0.866 144 K HN 0.144 nan 8.250 nan 0.000 0.530 145 L N 1.772 122.983 121.223 -0.019 0.000 2.346 145 L HA 0.344 4.684 4.340 -0.001 0.000 0.274 145 L C -2.503 174.345 176.870 -0.036 0.000 1.007 145 L CA -2.175 52.655 54.840 -0.017 0.000 0.818 145 L CB 1.653 43.701 42.059 -0.019 0.000 1.284 145 L HN -0.176 nan 8.230 nan 0.000 0.424 146 P HA 0.152 nan 4.420 nan 0.000 0.267 146 P C -1.193 176.042 177.300 -0.108 0.000 1.200 146 P CA 0.101 63.121 63.100 -0.134 0.000 0.772 146 P CB 0.407 31.985 31.700 -0.202 0.000 0.855 147 L N 1.649 122.791 121.223 -0.134 0.000 2.356 147 L HA 0.621 4.960 4.340 -0.001 0.000 0.277 147 L C 0.205 177.003 176.870 -0.119 0.000 0.996 147 L CA -1.116 53.661 54.840 -0.105 0.000 0.822 147 L CB 1.931 43.915 42.059 -0.126 0.000 1.256 147 L HN 0.303 nan 8.230 nan 0.000 0.413 148 A N 5.322 128.079 122.820 -0.106 0.000 2.309 148 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 148 A C -0.419 177.046 177.584 -0.198 0.000 1.206 148 A CA -0.299 51.592 52.037 -0.244 0.000 0.850 148 A CB 0.077 18.940 19.000 -0.229 0.000 1.118 148 A HN 0.658 nan 8.150 nan 0.000 0.523 149 L N 3.381 124.481 121.223 -0.205 0.000 2.296 149 L HA 0.557 4.896 4.340 -0.001 0.000 0.286 149 L C 0.376 177.207 176.870 -0.066 0.000 1.023 149 L CA -0.317 54.459 54.840 -0.107 0.000 0.812 149 L CB 1.280 43.298 42.059 -0.068 0.000 1.223 149 L HN 0.732 nan 8.230 nan 0.000 0.421 150 R N 3.048 123.543 120.500 -0.007 0.000 2.534 150 R HA 0.457 4.796 4.340 -0.001 0.000 0.301 150 R C -2.491 173.863 176.300 0.090 0.000 0.961 150 R CA -1.907 54.206 56.100 0.022 0.000 0.871 150 R CB 2.077 32.368 30.300 -0.014 0.000 1.170 150 R HN 0.310 nan 8.270 nan 0.000 0.446 151 P HA 0.013 nan 4.420 nan 0.000 0.263 151 P C 0.059 177.400 177.300 0.068 0.000 1.175 151 P CA 0.897 64.066 63.100 0.115 0.000 0.761 151 P CB 0.585 32.352 31.700 0.113 0.000 0.794 155 I N 0.830 121.443 120.570 0.071 0.000 4.312 155 I HA 0.621 4.790 4.170 -0.001 0.000 0.324 155 I C 0.772 176.953 176.117 0.107 0.000 1.298 155 I CA 0.660 62.026 61.300 0.110 0.000 1.231 155 I CB 1.254 39.360 38.000 0.177 0.000 1.152 155 I HN 0.618 nan 8.210 nan 0.000 0.421 156 G N -0.024 108.820 108.800 0.073 0.000 2.490 156 G HA2 0.728 4.688 3.960 -0.001 0.000 0.308 156 G HA3 0.728 4.688 3.960 -0.001 0.000 0.308 156 G C -1.915 173.008 174.900 0.038 0.000 1.286 156 G CA -0.047 45.091 45.100 0.062 0.000 0.825 156 G HN 0.351 nan 8.290 nan 0.000 0.479 157 A N -0.940 121.895 122.820 0.023 0.000 2.572 157 A HA 0.829 5.149 4.320 -0.001 0.000 0.295 157 A C -1.439 176.114 177.584 -0.052 0.000 1.072 157 A CA -0.509 51.528 52.037 0.000 0.000 0.691 157 A CB 1.425 20.429 19.000 0.007 0.000 1.291 157 A HN 0.912 nan 8.150 nan 0.000 0.404 158 L N 1.756 122.914 121.223 -0.108 0.000 2.346 158 L HA 0.663 5.002 4.340 -0.001 0.000 0.276 158 L C 0.359 176.947 176.870 -0.470 0.000 1.006 158 L CA -0.560 54.084 54.840 -0.327 0.000 0.817 158 L CB 2.249 44.067 42.059 -0.401 0.000 1.272 158 L HN 0.883 nan 8.230 nan 0.000 0.421 159 S N 1.157 116.530 115.700 -0.546 0.000 2.648 159 S HA 0.830 5.299 4.470 -0.001 0.000 0.305 159 S C -0.919 173.249 174.600 -0.721 0.000 1.094 159 S CA -0.693 57.247 58.200 -0.433 0.000 0.983 159 S CB 1.779 64.904 63.200 -0.126 0.000 1.101 159 S HN 0.285 nan 8.310 nan 0.000 0.514 160 F N -0.085 119.844 119.950 -0.034 0.000 2.578 160 F HA 0.608 5.134 4.527 -0.001 0.000 0.311 160 F C 0.040 175.774 175.800 -0.109 0.000 1.094 160 F CA -0.578 57.358 58.000 -0.106 0.000 0.923 160 F CB 2.226 41.090 39.000 -0.226 0.000 1.230 160 F HN 0.744 nan 8.300 nan 0.000 0.450 161 E N 3.894 124.150 120.200 0.093 0.000 2.255 161 E HA 0.425 4.774 4.350 -0.001 0.000 0.256 161 E C -2.805 173.808 176.600 0.021 0.000 0.887 161 E CA -2.505 53.937 56.400 0.071 0.000 0.782 161 E CB 2.026 31.851 29.700 0.209 0.000 1.214 161 E HN 0.152 nan 8.360 nan 0.000 0.417 162 P HA 0.017 nan 4.420 nan 0.000 0.268 162 P C -0.605 176.741 177.300 0.077 0.000 1.205 162 P CA 0.227 63.352 63.100 0.040 0.000 0.771 162 P CB 0.552 32.302 31.700 0.083 0.000 0.858 163 L N 1.325 122.605 121.223 0.095 0.000 2.416 163 L HA 0.218 4.557 4.340 -0.001 0.000 0.262 163 L C 1.905 178.825 176.870 0.083 0.000 1.093 163 L CA -0.251 54.640 54.840 0.085 0.000 0.801 163 L CB 0.680 42.786 42.059 0.079 0.000 1.191 163 L HN 0.413 nan 8.230 nan 0.000 0.459 164 S N -0.584 115.157 115.700 0.069 0.000 2.399 164 S HA 0.033 4.502 4.470 -0.001 0.000 0.231 164 S C 0.675 175.311 174.600 0.059 0.000 1.022 164 S CA 0.570 58.806 58.200 0.060 0.000 0.983 164 S CB -0.224 63.005 63.200 0.049 0.000 0.803 164 S HN 0.869 nan 8.310 nan 0.000 0.480 165 G N 0.562 109.399 108.800 0.061 0.000 2.663 165 G HA2 0.576 4.535 3.960 -0.001 0.000 0.299 165 G HA3 0.576 4.535 3.960 -0.001 0.000 0.299 165 G C -3.523 171.416 174.900 0.064 0.000 1.372 165 G CA -1.329 43.807 45.100 0.059 0.000 0.781 165 G HN 0.093 nan 8.290 nan 0.000 0.491 166 P HA 0.440 nan 4.420 nan 0.000 0.276 166 P C 0.073 177.403 177.300 0.050 0.000 1.243 166 P CA 0.002 63.136 63.100 0.057 0.000 0.768 166 P CB 1.095 32.822 31.700 0.044 0.000 0.856 167 A N 3.643 126.496 122.820 0.055 0.000 2.511 167 A HA 0.095 4.414 4.320 -0.001 0.000 0.242 167 A C 1.501 179.110 177.584 0.042 0.000 1.069 167 A CA -0.181 51.886 52.037 0.050 0.000 0.763 167 A CB -0.201 18.834 19.000 0.059 0.000 1.001 167 A HN 0.419 nan 8.150 nan 0.000 0.498 168 V N 2.875 122.810 119.914 0.035 0.000 2.667 168 V HA -0.050 4.069 4.120 -0.001 0.000 0.252 168 V C 1.480 177.588 176.094 0.025 0.000 1.065 168 V CA 1.684 63.999 62.300 0.026 0.000 1.083 168 V CB -0.684 31.152 31.823 0.021 0.000 0.692 168 V HN 0.783 nan 8.190 nan 0.000 0.468 169 R N 0.545 121.064 120.500 0.032 0.000 2.748 169 R HA 0.286 4.625 4.340 -0.001 0.000 0.283 169 R C -2.506 173.825 176.300 0.052 0.000 1.507 169 R CA -1.301 54.816 56.100 0.029 0.000 1.666 169 R CB 0.937 31.251 30.300 0.024 0.000 1.237 169 R HN 0.373 nan 8.270 nan 0.000 0.633 170 P HA -0.049 nan 4.420 nan 0.000 0.275 170 P C 0.175 177.554 177.300 0.132 0.000 1.266 170 P CA -0.330 62.833 63.100 0.106 0.000 0.793 170 P CB 0.781 32.537 31.700 0.093 0.000 1.074 171 Y N 1.241 121.580 120.300 0.064 0.000 2.242 171 Y HA -0.203 4.346 4.550 -0.001 0.000 0.291 171 Y C 2.202 178.128 175.900 0.043 0.000 1.137 171 Y CA 2.200 60.352 58.100 0.087 0.000 1.181 171 Y CB -0.508 38.063 38.460 0.185 0.000 0.989 171 Y HN 0.372 nan 8.280 nan 0.000 0.527 172 N N -0.031 118.728 118.700 0.098 0.000 2.512 172 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 172 N C 1.364 176.841 175.510 -0.055 0.000 1.073 172 N CA 1.069 54.115 53.050 -0.006 0.000 0.911 172 N CB -0.325 38.165 38.487 0.006 0.000 0.964 172 N HN 0.375 nan 8.380 nan 0.000 0.447 173 R N -0.529 119.942 120.500 -0.049 0.000 2.373 173 R HA 0.232 4.572 4.340 -0.001 0.000 0.221 173 R C 0.311 176.565 176.300 -0.076 0.000 0.893 173 R CA -0.426 55.642 56.100 -0.053 0.000 1.049 173 R CB 0.668 30.955 30.300 -0.022 0.000 1.119 173 R HN 0.043 nan 8.270 nan 0.000 0.535 174 R N 1.853 122.285 120.500 -0.113 0.000 2.370 174 R HA -0.060 4.280 4.340 -0.001 0.000 0.309 174 R C 1.047 177.258 176.300 -0.148 0.000 1.059 174 R CA 0.181 56.207 56.100 -0.122 0.000 0.981 174 R CB 0.648 30.860 30.300 -0.147 0.000 0.972 174 R HN 0.197 nan 8.270 nan 0.000 0.437 175 E N 2.897 123.037 120.200 -0.099 0.000 2.085 175 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 175 E C 0.378 176.914 176.600 -0.107 0.000 0.994 175 E CA 1.927 58.272 56.400 -0.092 0.000 0.801 175 E CB 0.145 29.809 29.700 -0.061 0.000 0.743 175 E HN 0.743 nan 8.360 nan 0.000 0.453 176 D N 0.246 120.584 120.400 -0.104 0.000 2.358 176 D HA 0.155 4.795 4.640 -0.001 0.000 0.224 176 D C -0.157 176.064 176.300 -0.131 0.000 1.123 176 D CA 0.068 54.010 54.000 -0.098 0.000 0.833 176 D CB 0.085 40.849 40.800 -0.060 0.000 0.946 176 D HN 0.274 nan 8.370 nan 0.000 0.505 177 A N 0.603 123.291 122.820 -0.219 0.000 2.477 177 A HA 0.212 4.531 4.320 -0.001 0.000 0.246 177 A C 1.103 178.543 177.584 -0.239 0.000 1.078 177 A CA -0.268 51.569 52.037 -0.335 0.000 0.770 177 A CB 0.566 19.016 19.000 -0.917 0.000 1.011 177 A HN 0.112 nan 8.150 nan 0.000 0.494 178 K N 0.622 120.922 120.400 -0.166 0.000 2.284 178 K HA 0.100 4.420 4.320 -0.001 0.000 0.198 178 K C -0.388 175.946 176.600 -0.444 0.000 1.048 178 K CA 1.054 57.080 56.287 -0.435 0.000 0.987 178 K CB 0.175 32.175 32.500 -0.833 0.000 0.800 178 K HN 0.811 nan 8.250 nan 0.000 0.486 179 Y N 0.619 121.110 120.300 0.320 0.000 2.713 179 Y HA 0.280 4.829 4.550 -0.001 0.000 0.269 179 Y C -0.395 175.677 175.900 0.285 0.000 1.106 179 Y CA -0.864 57.453 58.100 0.362 0.000 1.174 179 Y CB 0.486 39.240 38.460 0.490 0.000 1.186 179 Y HN -0.273 nan 8.280 nan 0.000 0.555 180 R N 1.288 121.912 120.500 0.206 0.000 2.590 180 R HA 0.040 4.379 4.340 -0.001 0.000 0.274 180 R C 0.314 176.576 176.300 -0.062 0.000 1.061 180 R CA -0.017 56.063 56.100 -0.033 0.000 1.081 180 R CB 0.077 30.331 30.300 -0.076 0.000 0.984 180 R HN 0.294 nan 8.270 nan 0.000 0.448 181 N N 1.451 120.063 118.700 -0.148 0.000 2.771 181 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 181 N C -1.134 174.362 175.510 -0.023 0.000 1.069 181 N CA 0.678 53.675 53.050 -0.088 0.000 0.688 181 N CB -0.585 37.869 38.487 -0.056 0.000 0.928 181 N HN 0.682 nan 8.380 nan 0.000 0.551 182 Q N 0.535 120.328 119.800 -0.011 0.000 2.456 182 Q HA 0.229 4.568 4.340 -0.001 0.000 0.234 182 Q C 0.825 176.845 176.000 0.035 0.000 1.061 182 Q CA -0.350 55.499 55.803 0.077 0.000 0.896 182 Q CB 0.567 29.434 28.738 0.215 0.000 1.233 182 Q HN 0.508 nan 8.270 nan 0.000 0.506 183 Q N 2.007 121.816 119.800 0.015 0.000 2.250 183 Q HA 0.129 4.469 4.340 -0.001 0.000 0.200 183 Q C 0.426 176.420 176.000 -0.009 0.000 0.941 183 Q CA 0.953 56.755 55.803 -0.002 0.000 0.872 183 Q CB 0.652 29.386 28.738 -0.007 0.000 0.965 183 Q HN 0.767 nan 8.270 nan 0.000 0.480 184 G N -0.660 108.135 108.800 -0.009 0.000 3.257 184 G HA2 0.523 4.482 3.960 -0.001 0.000 0.205 184 G HA3 0.523 4.482 3.960 -0.001 0.000 0.205 184 G C -1.292 173.570 174.900 -0.064 0.000 1.234 184 G CA -0.165 44.910 45.100 -0.040 0.000 0.918 184 G HN 0.113 nan 8.290 nan 0.000 0.602 185 A N 0.409 123.174 122.820 -0.092 0.000 3.037 185 A HA 0.542 4.861 4.320 -0.001 0.000 0.272 185 A C 0.135 177.683 177.584 -0.061 0.000 1.723 185 A CA -0.228 51.740 52.037 -0.115 0.000 1.413 185 A CB -0.799 18.106 19.000 -0.157 0.000 1.112 185 A HN 0.521 nan 8.150 nan 0.000 0.606 186 V N 1.917 121.815 119.914 -0.026 0.000 2.572 186 V HA 0.328 4.448 4.120 -0.001 0.000 0.291 186 V C 1.142 177.256 176.094 0.032 0.000 1.039 186 V CA 0.254 62.576 62.300 0.037 0.000 1.055 186 V CB 0.678 32.575 31.823 0.124 0.000 0.969 186 V HN 0.875 nan 8.190 nan 0.000 0.482 187 A N 4.208 127.059 122.820 0.052 0.000 2.296 187 A HA 0.460 4.780 4.320 -0.001 0.000 0.264 187 A C 0.759 178.433 177.584 0.151 0.000 1.097 187 A CA -0.041 52.029 52.037 0.055 0.000 0.811 187 A CB 0.307 19.322 19.000 0.025 0.000 1.072 187 A HN 0.904 nan 8.150 nan 0.000 0.495 188 S N -0.824 114.968 115.700 0.154 0.000 2.563 188 S HA 0.046 4.516 4.470 -0.001 0.000 0.294 188 S C 0.794 175.514 174.600 0.201 0.000 1.279 188 S CA 0.095 58.422 58.200 0.212 0.000 1.069 188 S CB -0.164 63.138 63.200 0.169 0.000 0.828 188 S HN 0.539 nan 8.310 nan 0.000 0.497 189 R N 3.884 124.535 120.500 0.252 0.000 2.586 189 R HA 0.236 4.575 4.340 -0.001 0.000 0.306 189 R C 1.477 177.805 176.300 0.047 0.000 1.079 189 R CA -0.197 55.946 56.100 0.072 0.000 1.083 189 R CB -0.205 30.028 30.300 -0.112 0.000 1.306 189 R HN 0.699 nan 8.270 nan 0.000 0.567 190 I N 2.673 123.302 120.570 0.098 0.000 2.290 190 I HA -0.386 3.783 4.170 -0.001 0.000 0.253 190 I C 1.840 177.974 176.117 0.029 0.000 1.112 190 I CA 1.892 63.233 61.300 0.068 0.000 1.377 190 I CB -0.018 38.028 38.000 0.075 0.000 1.060 190 I HN 0.326 nan 8.210 nan 0.000 0.428 191 D N 0.168 120.579 120.400 0.018 0.000 2.311 191 D HA -0.264 4.376 4.640 -0.001 0.000 0.212 191 D C 1.582 177.875 176.300 -0.011 0.000 0.972 191 D CA 1.151 55.151 54.000 0.001 0.000 0.887 191 D CB -0.485 40.312 40.800 -0.005 0.000 0.915 191 D HN 0.442 nan 8.370 nan 0.000 0.497 192 K N 0.152 120.539 120.400 -0.023 0.000 2.374 192 K HA 0.044 4.363 4.320 -0.001 0.000 0.196 192 K C 0.084 176.666 176.600 -0.031 0.000 1.023 192 K CA -0.453 55.811 56.287 -0.038 0.000 1.103 192 K CB 0.407 32.864 32.500 -0.072 0.000 0.848 192 K HN 0.053 nan 8.250 nan 0.000 0.528 193 D N 0.000 120.393 120.400 -0.012 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.808 40.800 0.013 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683