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 1ici_1_B DATA FIRST_RESID 2 DATA SEQUENCE DEKLLKTIAE SKYLVALTGA GVSAESGIPT FRGKDGLWNR YRPEELANPQ DATA SEQUENCE AFAKDPEKVW KWYAWRMEKV FNAQPNKAHQ AFAELERLGV LKCLITQNVD DATA SEQUENCE DLHERAGSRN VIHLHGSLRV VRCTSCNNSF EVESAPKIPP LPKCDKCGSL DATA SEQUENCE LRPGVVWFGE MLPPDVLDRA MREVERADVI IVAGTSAVVQ PAASLPLIVK DATA SEQUENCE QRGGAIIEIN PDETPLTPIA DYSLRGKAGE VMDELVRHVR KALS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.242 176.300 -0.097 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 3 E N 0.751 120.918 120.200 -0.055 0.000 2.107 3 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 3 E C 1.564 178.143 176.600 -0.035 0.000 0.982 3 E CA 0.860 57.225 56.400 -0.058 0.000 0.809 3 E CB 0.103 29.784 29.700 -0.032 0.000 0.756 3 E HN 0.272 nan 8.360 nan 0.000 0.459 4 K N 0.696 121.106 120.400 0.016 0.000 2.116 4 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 4 K C 2.200 178.800 176.600 0.000 0.000 1.052 4 K CA 0.198 56.524 56.287 0.065 0.000 0.952 4 K CB -0.630 31.965 32.500 0.157 0.000 0.729 4 K HN 0.106 nan 8.250 nan 0.000 0.446 5 L N 1.304 122.437 121.223 -0.150 0.000 1.989 5 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 5 L C 2.098 178.743 176.870 -0.375 0.000 1.071 5 L CA 1.494 55.925 54.840 -0.682 0.000 0.749 5 L CB -0.920 40.730 42.059 -0.681 0.000 0.890 5 L HN 0.057 nan 8.230 nan 0.000 0.431 6 L N -0.148 120.938 121.223 -0.228 0.000 2.079 6 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 6 L C 2.573 179.383 176.870 -0.099 0.000 1.081 6 L CA 1.990 56.738 54.840 -0.154 0.000 0.752 6 L CB -0.861 41.114 42.059 -0.140 0.000 0.896 6 L HN 0.435 nan 8.230 nan 0.000 0.433 7 K N -1.673 118.682 120.400 -0.075 0.000 2.062 7 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 7 K C 1.908 178.492 176.600 -0.027 0.000 1.051 7 K CA 1.570 57.836 56.287 -0.034 0.000 0.941 7 K CB -0.113 32.381 32.500 -0.010 0.000 0.719 7 K HN 0.328 nan 8.250 nan 0.000 0.440 8 T N 1.673 116.206 114.554 -0.035 0.000 2.699 8 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 8 T C 1.788 176.474 174.700 -0.024 0.000 1.036 8 T CA 1.569 63.666 62.100 -0.006 0.000 1.147 8 T CB -0.138 68.738 68.868 0.012 0.000 0.862 8 T HN 0.181 nan 8.240 nan 0.000 0.446 9 I N 0.863 121.393 120.570 -0.066 0.000 2.162 9 I HA -0.103 4.067 4.170 -0.000 0.000 0.238 9 I C 2.918 179.018 176.117 -0.029 0.000 1.076 9 I CA 1.029 62.299 61.300 -0.051 0.000 1.353 9 I CB -0.485 37.469 38.000 -0.076 0.000 1.063 9 I HN 0.172 nan 8.210 nan 0.000 0.408 10 A N 0.372 123.174 122.820 -0.031 0.000 1.940 10 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 10 A C 1.980 179.560 177.584 -0.007 0.000 1.176 10 A CA 1.765 53.791 52.037 -0.017 0.000 0.631 10 A CB -0.562 18.430 19.000 -0.015 0.000 0.814 10 A HN 0.539 nan 8.150 nan 0.000 0.446 11 E N 0.699 120.898 120.200 -0.002 0.000 2.463 11 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 11 E C 0.318 176.929 176.600 0.018 0.000 1.041 11 E CA 0.213 56.618 56.400 0.009 0.000 0.879 11 E CB 0.085 29.793 29.700 0.012 0.000 0.997 11 E HN 0.664 nan 8.360 nan 0.000 0.478 12 S N 0.732 116.442 115.700 0.016 0.000 2.563 12 S HA 0.058 4.528 4.470 -0.000 0.000 0.284 12 S C 0.780 175.406 174.600 0.042 0.000 1.331 12 S CA -0.302 57.917 58.200 0.032 0.000 1.047 12 S CB 1.264 64.480 63.200 0.025 0.000 0.859 12 S HN -0.070 nan 8.310 nan 0.000 0.514 13 K N 0.689 121.132 120.400 0.072 0.000 2.284 13 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 13 K C -0.410 176.296 176.600 0.176 0.000 1.048 13 K CA 0.679 57.025 56.287 0.098 0.000 0.987 13 K CB -0.002 32.554 32.500 0.093 0.000 0.800 13 K HN 0.754 nan 8.250 nan 0.000 0.486 14 Y N 0.350 120.654 120.300 0.008 0.000 2.477 14 Y HA 0.280 4.830 4.550 -0.000 0.000 0.332 14 Y C -1.586 174.319 175.900 0.008 0.000 1.151 14 Y CA -0.928 57.175 58.100 0.006 0.000 1.349 14 Y CB 0.593 39.056 38.460 0.004 0.000 1.108 14 Y HN -0.140 nan 8.280 nan 0.000 0.567 15 L N 5.805 126.982 121.223 -0.077 0.000 2.326 15 L HA 0.795 5.135 4.340 -0.000 0.000 0.278 15 L C -0.555 176.252 176.870 -0.105 0.000 1.092 15 L CA -0.484 54.334 54.840 -0.036 0.000 0.810 15 L CB 0.698 42.743 42.059 -0.024 0.000 1.153 15 L HN 0.383 nan 8.230 nan 0.000 0.439 16 V N 1.943 121.848 119.914 -0.016 0.000 3.164 16 V HA 1.044 5.164 4.120 -0.000 0.000 0.313 16 V C -0.544 175.536 176.094 -0.024 0.000 1.188 16 V CA -0.216 62.060 62.300 -0.039 0.000 1.058 16 V CB 1.412 33.248 31.823 0.021 0.000 1.110 16 V HN 1.000 nan 8.190 nan 0.000 0.453 17 A N 1.041 123.811 122.820 -0.084 0.000 2.556 17 A HA 0.933 5.253 4.320 -0.000 0.000 0.294 17 A C -1.570 175.899 177.584 -0.191 0.000 1.091 17 A CA -0.617 51.350 52.037 -0.116 0.000 0.704 17 A CB 1.861 20.746 19.000 -0.191 0.000 1.300 17 A HN 1.861 nan 8.150 nan 0.000 0.406 18 L N 1.304 122.428 121.223 -0.164 0.000 2.406 18 L HA 0.779 5.119 4.340 -0.000 0.000 0.272 18 L C -0.079 176.698 176.870 -0.155 0.000 0.980 18 L CA 0.295 55.039 54.840 -0.159 0.000 0.831 18 L CB 2.103 44.116 42.059 -0.077 0.000 1.253 18 L HN 1.009 nan 8.230 nan 0.000 0.406 19 T N 1.267 115.709 114.554 -0.187 0.000 2.924 19 T HA 0.975 5.325 4.350 -0.000 0.000 0.291 19 T C -0.050 174.636 174.700 -0.023 0.000 1.045 19 T CA -0.228 61.815 62.100 -0.094 0.000 1.015 19 T CB 1.817 70.635 68.868 -0.084 0.000 1.103 19 T HN 0.844 nan 8.240 nan 0.000 0.496 20 G N -0.558 108.256 108.800 0.023 0.000 3.140 20 G HA2 0.618 4.578 3.960 -0.000 0.000 0.271 20 G HA3 0.618 4.578 3.960 -0.000 0.000 0.271 20 G C 0.990 175.921 174.900 0.052 0.000 1.370 20 G CA -0.449 44.678 45.100 0.044 0.000 1.014 20 G HN 1.030 nan 8.290 nan 0.000 0.541 21 A N -0.847 122.010 122.820 0.060 0.000 2.042 21 A HA 0.019 4.339 4.320 -0.000 0.000 0.222 21 A C 2.472 180.057 177.584 0.002 0.000 1.167 21 A CA 2.640 54.695 52.037 0.031 0.000 0.649 21 A CB -0.978 18.040 19.000 0.031 0.000 0.809 21 A HN 1.336 nan 8.150 nan 0.000 0.457 22 G N -0.434 108.375 108.800 0.014 0.000 2.448 22 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 22 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 22 G C 1.334 176.229 174.900 -0.009 0.000 1.127 22 G CA 1.305 46.407 45.100 0.004 0.000 0.766 22 G HN 1.112 nan 8.290 nan 0.000 0.552 23 V N -2.287 117.621 119.914 -0.009 0.000 3.630 23 V HA 0.302 4.422 4.120 -0.000 0.000 0.273 23 V C 1.554 177.549 176.094 -0.165 0.000 1.248 23 V CA 1.372 63.627 62.300 -0.076 0.000 1.170 23 V CB 0.322 32.132 31.823 -0.022 0.000 0.899 23 V HN 0.113 nan 8.190 nan 0.000 0.457 24 S N -0.235 115.453 115.700 -0.021 0.000 2.666 24 S HA 0.540 5.010 4.470 -0.000 0.000 0.239 24 S C 1.945 176.550 174.600 0.009 0.000 1.031 24 S CA 0.422 58.669 58.200 0.079 0.000 1.015 24 S CB 0.850 64.099 63.200 0.080 0.000 0.981 24 S HN 0.766 nan 8.310 nan 0.000 0.547 25 A N 2.230 125.034 122.820 -0.027 0.000 1.902 25 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 25 A C 1.629 179.197 177.584 -0.026 0.000 1.181 25 A CA 1.273 53.285 52.037 -0.041 0.000 0.623 25 A CB -0.404 18.573 19.000 -0.037 0.000 0.818 25 A HN 0.514 nan 8.150 nan 0.000 0.443 26 E N 0.091 120.281 120.200 -0.016 0.000 2.526 26 E HA 0.040 4.390 4.350 -0.000 0.000 0.198 26 E C 0.895 177.502 176.600 0.011 0.000 1.091 26 E CA 0.403 56.798 56.400 -0.008 0.000 0.880 26 E CB 0.005 29.695 29.700 -0.017 0.000 0.873 26 E HN 0.461 nan 8.360 nan 0.000 0.527 27 S N -0.627 115.088 115.700 0.024 0.000 2.539 27 S HA 0.203 4.673 4.470 -0.000 0.000 0.221 27 S C 1.091 175.679 174.600 -0.021 0.000 0.987 27 S CA 0.380 58.595 58.200 0.025 0.000 0.929 27 S CB 1.083 64.322 63.200 0.064 0.000 0.832 27 S HN 0.480 nan 8.310 nan 0.000 0.492 28 G N 1.824 110.605 108.800 -0.033 0.000 2.131 28 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 28 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 28 G C -0.058 174.785 174.900 -0.094 0.000 0.990 28 G CA -0.289 44.779 45.100 -0.052 0.000 0.671 28 G HN 0.503 nan 8.290 nan 0.000 0.521 29 I N 1.660 122.165 120.570 -0.108 0.000 2.502 29 I HA 0.268 4.438 4.170 -0.000 0.000 0.276 29 I C -2.174 173.829 176.117 -0.190 0.000 1.057 29 I CA -2.236 58.956 61.300 -0.181 0.000 1.163 29 I CB 1.609 39.500 38.000 -0.181 0.000 1.288 29 I HN -0.135 nan 8.210 nan 0.000 0.479 30 P HA 0.056 nan 4.420 nan 0.000 0.268 30 P C 0.121 177.229 177.300 -0.319 0.000 1.208 30 P CA -0.106 62.886 63.100 -0.179 0.000 0.777 30 P CB 0.346 31.986 31.700 -0.100 0.000 0.875 31 T N -1.264 113.170 114.554 -0.200 0.000 2.899 31 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 31 T C 0.802 175.397 174.700 -0.175 0.000 1.033 31 T CA -0.156 61.832 62.100 -0.187 0.000 1.084 31 T CB -0.037 68.809 68.868 -0.037 0.000 0.979 31 T HN 0.154 nan 8.240 nan 0.000 0.532 32 F N 0.818 120.845 119.950 0.129 0.000 2.259 32 F HA 0.189 4.715 4.527 -0.000 0.000 0.298 32 F C 1.783 177.657 175.800 0.123 0.000 1.088 32 F CA 0.004 58.101 58.000 0.162 0.000 1.358 32 F CB -0.338 38.796 39.000 0.222 0.000 1.040 32 F HN 0.603 nan 8.300 nan 0.000 0.505 33 R N 0.349 120.998 120.500 0.248 0.000 3.251 33 R HA -0.218 4.122 4.340 -0.000 0.000 0.249 33 R C 1.062 177.457 176.300 0.158 0.000 0.949 33 R CA 0.269 56.465 56.100 0.161 0.000 0.645 33 R CB -2.365 28.005 30.300 0.116 0.000 1.065 33 R HN 0.603 nan 8.270 nan 0.000 0.452 34 G N -1.356 107.546 108.800 0.169 0.000 2.212 34 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.266 34 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.266 34 G C 0.096 175.064 174.900 0.113 0.000 0.978 34 G CA 0.921 46.089 45.100 0.113 0.000 0.632 34 G HN 0.289 nan 8.290 nan 0.000 0.537 35 K N 0.255 120.768 120.400 0.188 0.000 2.281 35 K HA 0.449 4.769 4.320 -0.000 0.000 0.242 35 K C 0.814 177.563 176.600 0.247 0.000 0.971 35 K CA -0.043 56.350 56.287 0.177 0.000 0.834 35 K CB 1.554 34.159 32.500 0.174 0.000 1.181 35 K HN 0.224 nan 8.250 nan 0.000 0.435 36 D N -0.912 119.588 120.400 0.167 0.000 2.348 36 D HA -0.001 4.639 4.640 -0.000 0.000 0.216 36 D C 1.023 177.647 176.300 0.540 0.000 0.970 36 D CA 0.860 54.968 54.000 0.180 0.000 0.889 36 D CB 0.095 40.941 40.800 0.076 0.000 0.912 36 D HN 0.790 nan 8.370 nan 0.000 0.524 37 G N -0.246 108.809 108.800 0.426 0.000 2.189 37 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 37 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 37 G C 0.660 175.486 174.900 -0.124 0.000 0.975 37 G CA 0.832 46.158 45.100 0.376 0.000 0.644 37 G HN 0.430 nan 8.290 nan 0.000 0.537 38 L N -1.655 119.326 121.223 -0.404 0.000 2.590 38 L HA 0.545 4.885 4.340 -0.000 0.000 0.181 38 L C 2.031 178.576 176.870 -0.541 0.000 1.134 38 L CA 1.226 55.497 54.840 -0.950 0.000 0.850 38 L CB -0.535 40.608 42.059 -1.526 0.000 1.172 38 L HN 0.281 nan 8.230 nan 0.000 0.498 39 W N 0.054 121.268 121.300 -0.143 0.000 2.996 39 W HA 0.204 4.864 4.660 -0.000 0.000 0.270 39 W C 0.273 176.716 176.519 -0.127 0.000 1.280 39 W CA -0.080 57.200 57.345 -0.108 0.000 1.549 39 W CB -0.458 28.967 29.460 -0.059 0.000 1.079 39 W HN 0.282 nan 8.180 nan 0.000 0.629 40 N N 0.810 119.592 118.700 0.137 0.000 2.725 40 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 40 N C 0.701 176.190 175.510 -0.035 0.000 1.031 40 N CA 1.028 54.116 53.050 0.063 0.000 0.720 40 N CB -1.326 37.186 38.487 0.041 0.000 0.930 40 N HN 0.328 nan 8.380 nan 0.000 0.543 41 R N -1.177 119.230 120.500 -0.155 0.000 2.513 41 R HA 0.127 4.467 4.340 -0.000 0.000 0.245 41 R C -0.340 175.569 176.300 -0.651 0.000 0.908 41 R CA 0.438 56.237 56.100 -0.501 0.000 1.023 41 R CB 0.635 30.425 30.300 -0.850 0.000 1.338 41 R HN 0.211 nan 8.270 nan 0.000 0.575 42 Y N -0.612 119.634 120.300 -0.090 0.000 2.634 42 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 42 Y C -0.189 175.625 175.900 -0.145 0.000 1.058 42 Y CA -1.271 56.737 58.100 -0.153 0.000 1.081 42 Y CB 0.691 38.997 38.460 -0.257 0.000 1.295 42 Y HN -0.370 nan 8.280 nan 0.000 0.487 43 R N 2.164 122.680 120.500 0.026 0.000 2.459 43 R HA 0.228 4.568 4.340 -0.000 0.000 0.281 43 R C -1.791 174.416 176.300 -0.154 0.000 1.050 43 R CA -1.682 54.396 56.100 -0.037 0.000 1.055 43 R CB 0.631 30.907 30.300 -0.040 0.000 1.045 43 R HN 0.401 nan 8.270 nan 0.000 0.495 44 P HA -0.249 nan 4.420 nan 0.000 0.218 44 P C 0.584 177.706 177.300 -0.296 0.000 1.148 44 P CA 1.490 64.363 63.100 -0.377 0.000 0.822 44 P CB 0.097 31.651 31.700 -0.243 0.000 0.784 45 E N 1.000 121.109 120.200 -0.151 0.000 2.209 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 45 E C 1.549 178.051 176.600 -0.162 0.000 0.993 45 E CA 1.037 57.370 56.400 -0.112 0.000 0.819 45 E CB -0.812 28.817 29.700 -0.118 0.000 0.745 45 E HN 0.352 nan 8.360 nan 0.000 0.477 46 E N 0.264 120.325 120.200 -0.230 0.000 2.427 46 E HA 0.002 4.352 4.350 -0.000 0.000 0.196 46 E C 1.835 178.178 176.600 -0.429 0.000 1.028 46 E CA 0.445 56.682 56.400 -0.272 0.000 0.864 46 E CB 0.163 29.724 29.700 -0.232 0.000 0.813 46 E HN 0.383 nan 8.360 nan 0.000 0.514 47 L N -0.477 120.411 121.223 -0.558 0.000 2.445 47 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 47 L C 1.308 177.918 176.870 -0.433 0.000 1.053 47 L CA -0.010 54.446 54.840 -0.640 0.000 0.841 47 L CB 0.254 41.608 42.059 -1.175 0.000 1.074 47 L HN -0.116 nan 8.230 nan 0.000 0.479 48 A N 1.562 124.215 122.820 -0.278 0.000 3.063 48 A HA 0.230 4.550 4.320 -0.000 0.000 0.263 48 A C -0.251 177.044 177.584 -0.483 0.000 1.736 48 A CA 0.100 52.057 52.037 -0.133 0.000 1.408 48 A CB -0.939 18.363 19.000 0.503 0.000 1.108 48 A HN 0.358 nan 8.150 nan 0.000 0.621 49 N N 1.776 119.923 118.700 -0.921 0.000 2.324 49 N HA 0.290 5.030 4.740 -0.000 0.000 0.285 49 N C -2.694 172.410 175.510 -0.677 0.000 1.076 49 N CA -1.593 51.155 53.050 -0.504 0.000 0.864 49 N CB 2.450 40.778 38.487 -0.265 0.000 1.632 49 N HN 0.036 nan 8.380 nan 0.000 0.478 50 P HA -0.106 nan 4.420 nan 0.000 0.219 50 P C 0.764 178.047 177.300 -0.029 0.000 1.150 50 P CA 1.217 64.294 63.100 -0.039 0.000 0.814 50 P CB 0.611 32.424 31.700 0.187 0.000 0.787 51 Q N 0.527 120.284 119.800 -0.072 0.000 2.046 51 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 51 Q C 2.475 178.413 176.000 -0.105 0.000 0.975 51 Q CA 1.816 57.582 55.803 -0.062 0.000 0.836 51 Q CB -1.631 27.070 28.738 -0.062 0.000 0.896 51 Q HN 0.230 nan 8.270 nan 0.000 0.428 52 A N 0.733 123.448 122.820 -0.176 0.000 1.940 52 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 52 A C 1.984 179.467 177.584 -0.168 0.000 1.176 52 A CA 1.407 53.316 52.037 -0.213 0.000 0.631 52 A CB -0.843 17.974 19.000 -0.306 0.000 0.814 52 A HN 0.317 nan 8.150 nan 0.000 0.446 53 F N 0.888 120.628 119.950 -0.351 0.000 2.134 53 F HA -0.048 4.479 4.527 -0.000 0.000 0.299 53 F C 2.518 178.267 175.800 -0.084 0.000 1.097 53 F CA 1.016 58.870 58.000 -0.244 0.000 1.264 53 F CB -0.547 38.261 39.000 -0.319 0.000 1.001 53 F HN 0.248 nan 8.300 nan 0.000 0.479 54 A N 0.011 122.786 122.820 -0.075 0.000 1.873 54 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 54 A C 2.334 179.830 177.584 -0.146 0.000 1.186 54 A CA 1.829 53.800 52.037 -0.110 0.000 0.616 54 A CB -0.812 18.184 19.000 -0.006 0.000 0.823 54 A HN 0.438 nan 8.150 nan 0.000 0.442 55 K N -1.308 119.017 120.400 -0.125 0.000 2.025 55 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 55 K C -0.349 176.171 176.600 -0.133 0.000 1.049 55 K CA 1.565 57.782 56.287 -0.116 0.000 0.933 55 K CB 0.078 32.512 32.500 -0.111 0.000 0.714 55 K HN 0.326 nan 8.250 nan 0.000 0.438 56 D N -0.691 119.612 120.400 -0.161 0.000 2.517 56 D HA 0.204 4.844 4.640 -0.000 0.000 0.263 56 D C -2.302 173.919 176.300 -0.132 0.000 1.233 56 D CA -2.060 51.857 54.000 -0.138 0.000 0.849 56 D CB 1.508 42.224 40.800 -0.139 0.000 1.261 56 D HN -0.107 nan 8.370 nan 0.000 0.516 57 P HA -0.140 nan 4.420 nan 0.000 0.216 57 P C 1.243 178.644 177.300 0.168 0.000 1.153 57 P CA 0.936 63.906 63.100 -0.216 0.000 0.858 57 P CB 0.537 32.047 31.700 -0.316 0.000 0.789 58 E N 0.091 120.374 120.200 0.137 0.000 2.051 58 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 58 E C 2.099 178.874 176.600 0.290 0.000 0.991 58 E CA 1.212 57.748 56.400 0.228 0.000 0.799 58 E CB -0.225 29.556 29.700 0.134 0.000 0.748 58 E HN 0.061 nan 8.360 nan 0.000 0.449 59 K N 0.097 120.599 120.400 0.171 0.000 2.057 59 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 59 K C 2.017 178.817 176.600 0.333 0.000 1.049 59 K CA 1.450 57.839 56.287 0.171 0.000 0.931 59 K CB 0.058 32.475 32.500 -0.139 0.000 0.714 59 K HN 0.049 nan 8.250 nan 0.000 0.440 60 V N -0.128 119.949 119.914 0.273 0.000 2.358 60 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 60 V C 1.914 178.397 176.094 0.648 0.000 1.047 60 V CA 1.783 64.328 62.300 0.409 0.000 1.035 60 V CB -0.626 31.389 31.823 0.319 0.000 0.658 60 V HN 0.462 nan 8.190 nan 0.000 0.452 61 W N 0.598 122.214 121.300 0.527 0.000 2.358 61 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 61 W C 2.633 179.416 176.519 0.440 0.000 1.208 61 W CA 1.457 59.093 57.345 0.486 0.000 1.274 61 W CB -0.027 29.649 29.460 0.359 0.000 1.138 61 W HN 0.105 nan 8.180 nan 0.000 0.515 62 K N -1.238 119.570 120.400 0.680 0.000 2.063 62 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 62 K C 1.704 178.617 176.600 0.522 0.000 1.048 62 K CA 1.736 58.341 56.287 0.531 0.000 0.928 62 K CB -0.727 32.073 32.500 0.500 0.000 0.713 62 K HN 0.188 nan 8.250 nan 0.000 0.442 63 W N 0.556 122.093 121.300 0.395 0.000 2.379 63 W HA -0.182 4.478 4.660 -0.000 0.000 0.307 63 W C 1.615 178.284 176.519 0.251 0.000 1.200 63 W CA 1.328 58.823 57.345 0.250 0.000 1.297 63 W CB -0.520 29.089 29.460 0.248 0.000 1.140 63 W HN 0.048 nan 8.180 nan 0.000 0.507 64 Y N 0.074 120.579 120.300 0.342 0.000 2.314 64 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 64 Y C 2.566 178.535 175.900 0.116 0.000 1.129 64 Y CA 1.884 60.031 58.100 0.079 0.000 1.201 64 Y CB -1.070 37.400 38.460 0.016 0.000 0.999 64 Y HN 0.009 nan 8.280 nan 0.000 0.541 65 A N -0.622 122.463 122.820 0.441 0.000 1.898 65 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 65 A C 1.934 179.587 177.584 0.115 0.000 1.181 65 A CA 1.479 53.697 52.037 0.302 0.000 0.620 65 A CB -1.284 17.920 19.000 0.340 0.000 0.819 65 A HN 0.730 nan 8.150 nan 0.000 0.442 66 W N 0.923 122.197 121.300 -0.043 0.000 2.355 66 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 66 W C 2.244 178.635 176.519 -0.215 0.000 1.206 66 W CA 1.852 59.119 57.345 -0.130 0.000 1.284 66 W CB -0.250 29.116 29.460 -0.158 0.000 1.145 66 W HN 0.227 nan 8.180 nan 0.000 0.502 67 R N -0.304 119.888 120.500 -0.512 0.000 2.081 67 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 67 R C 2.364 178.289 176.300 -0.624 0.000 1.131 67 R CA 2.171 57.800 56.100 -0.785 0.000 0.960 67 R CB -0.776 29.121 30.300 -0.672 0.000 0.856 67 R HN 0.307 nan 8.270 nan 0.000 0.436 68 M N 0.258 119.548 119.600 -0.517 0.000 2.065 68 M HA -0.211 4.269 4.480 -0.000 0.000 0.259 68 M C 2.374 178.046 176.300 -1.047 0.000 1.069 68 M CA 1.721 56.484 55.300 -0.896 0.000 1.110 68 M CB -0.346 31.815 32.600 -0.731 0.000 1.328 68 M HN 0.172 nan 8.290 nan 0.000 0.405 69 E N 0.665 120.518 120.200 -0.578 0.000 2.085 69 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 69 E C 1.999 178.414 176.600 -0.309 0.000 0.994 69 E CA 1.513 57.711 56.400 -0.336 0.000 0.801 69 E CB 0.004 29.607 29.700 -0.161 0.000 0.743 69 E HN 0.372 nan 8.360 nan 0.000 0.453 70 K N -0.022 120.113 120.400 -0.442 0.000 2.057 70 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 70 K C 2.088 178.522 176.600 -0.276 0.000 1.050 70 K CA 1.231 57.287 56.287 -0.384 0.000 0.935 70 K CB 0.084 32.227 32.500 -0.596 0.000 0.715 70 K HN 0.032 nan 8.250 nan 0.000 0.439 71 V N 1.106 120.825 119.914 -0.325 0.000 2.261 71 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 71 V C 2.065 178.203 176.094 0.073 0.000 1.047 71 V CA 1.835 64.045 62.300 -0.150 0.000 1.015 71 V CB -0.563 31.177 31.823 -0.138 0.000 0.642 71 V HN 0.329 nan 8.190 nan 0.000 0.446 72 F N 0.086 119.975 119.950 -0.101 0.000 2.250 72 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 72 F C 2.100 177.859 175.800 -0.068 0.000 1.077 72 F CA 0.800 58.757 58.000 -0.070 0.000 1.348 72 F CB -0.212 38.761 39.000 -0.045 0.000 1.040 72 F HN 0.286 nan 8.300 nan 0.000 0.509 73 N N 0.308 119.068 118.700 0.099 0.000 2.280 73 N HA 0.164 4.904 4.740 -0.000 0.000 0.192 73 N C 0.324 175.830 175.510 -0.006 0.000 1.109 73 N CA 0.137 53.207 53.050 0.033 0.000 0.855 73 N CB 0.351 38.843 38.487 0.008 0.000 0.974 73 N HN 0.034 nan 8.380 nan 0.000 0.482 74 A N 0.367 123.175 122.820 -0.020 0.000 2.257 74 A HA 0.498 4.818 4.320 -0.000 0.000 0.289 74 A C 0.161 177.723 177.584 -0.038 0.000 1.095 74 A CA -0.265 51.748 52.037 -0.041 0.000 0.836 74 A CB 0.914 19.873 19.000 -0.068 0.000 1.111 74 A HN -0.015 nan 8.150 nan 0.000 0.497 75 Q N -0.334 119.443 119.800 -0.038 0.000 2.345 75 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 75 Q C -2.650 173.319 176.000 -0.051 0.000 1.054 75 Q CA -2.011 53.769 55.803 -0.039 0.000 0.835 75 Q CB 1.276 30.004 28.738 -0.016 0.000 1.339 75 Q HN 0.391 nan 8.270 nan 0.000 0.447 76 P HA 0.003 nan 4.420 nan 0.000 0.268 76 P C -0.506 176.877 177.300 0.137 0.000 1.205 76 P CA 0.047 63.097 63.100 -0.083 0.000 0.771 76 P CB 0.552 32.203 31.700 -0.083 0.000 0.858 77 N N 0.935 119.884 118.700 0.415 0.000 2.643 77 N HA 0.239 4.979 4.740 -0.000 0.000 0.305 77 N C 0.666 176.239 175.510 0.106 0.000 1.283 77 N CA -0.549 52.610 53.050 0.181 0.000 0.946 77 N CB 0.446 38.996 38.487 0.104 0.000 1.149 77 N HN 0.070 nan 8.380 nan 0.000 0.600 78 K N -1.133 119.278 120.400 0.018 0.000 2.211 78 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 78 K C 1.660 178.221 176.600 -0.066 0.000 1.047 78 K CA 1.416 57.691 56.287 -0.020 0.000 0.935 78 K CB -0.406 32.071 32.500 -0.039 0.000 0.728 78 K HN 0.604 nan 8.250 nan 0.000 0.452 79 A N 0.966 123.716 122.820 -0.116 0.000 1.854 79 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 79 A C 1.701 179.273 177.584 -0.020 0.000 1.192 79 A CA 1.336 53.268 52.037 -0.175 0.000 0.611 79 A CB -0.797 18.100 19.000 -0.171 0.000 0.832 79 A HN 0.322 nan 8.150 nan 0.000 0.442 80 H N -0.174 118.993 119.070 0.163 0.000 2.319 80 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 80 H C 2.324 177.760 175.328 0.180 0.000 1.097 80 H CA 2.033 58.214 56.048 0.222 0.000 1.285 80 H CB -0.199 29.586 29.762 0.039 0.000 1.368 80 H HN 0.611 nan 8.280 nan 0.000 0.495 81 Q N 0.236 120.153 119.800 0.194 0.000 2.050 81 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 81 Q C 2.726 178.755 176.000 0.049 0.000 0.980 81 Q CA 1.157 57.022 55.803 0.103 0.000 0.840 81 Q CB -0.182 28.588 28.738 0.053 0.000 0.898 81 Q HN 0.552 nan 8.270 nan 0.000 0.424 82 A N 0.362 123.159 122.820 -0.038 0.000 1.940 82 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 82 A C 1.812 179.305 177.584 -0.153 0.000 1.176 82 A CA 1.255 53.202 52.037 -0.150 0.000 0.631 82 A CB -0.800 18.027 19.000 -0.289 0.000 0.814 82 A HN 0.345 nan 8.150 nan 0.000 0.446 83 F N -0.151 119.819 119.950 0.032 0.000 2.206 83 F HA -0.041 4.485 4.527 -0.000 0.000 0.298 83 F C 2.781 178.594 175.800 0.021 0.000 1.090 83 F CA 0.761 58.777 58.000 0.027 0.000 1.323 83 F CB -0.186 38.854 39.000 0.067 0.000 1.028 83 F HN 0.276 nan 8.300 nan 0.000 0.492 84 A N -0.189 122.767 122.820 0.227 0.000 1.877 84 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 84 A C 2.218 179.844 177.584 0.071 0.000 1.186 84 A CA 1.663 53.781 52.037 0.134 0.000 0.620 84 A CB -0.655 18.416 19.000 0.118 0.000 0.822 84 A HN 0.244 nan 8.150 nan 0.000 0.443 85 E N -0.496 119.730 120.200 0.044 0.000 2.058 85 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 85 E C 1.947 178.549 176.600 0.004 0.000 0.997 85 E CA 1.128 57.534 56.400 0.010 0.000 0.801 85 E CB -0.407 29.284 29.700 -0.015 0.000 0.746 85 E HN 0.409 nan 8.360 nan 0.000 0.450 86 L N 1.579 122.805 121.223 0.004 0.000 2.127 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 86 L C 2.241 179.115 176.870 0.007 0.000 1.089 86 L CA 1.797 56.638 54.840 0.001 0.000 0.757 86 L CB -0.509 41.556 42.059 0.011 0.000 0.899 86 L HN 0.179 nan 8.230 nan 0.000 0.434 87 E N -1.315 118.900 120.200 0.024 0.000 2.158 87 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 87 E C 2.299 178.896 176.600 -0.007 0.000 0.982 87 E CA 0.179 56.580 56.400 0.002 0.000 0.823 87 E CB -0.052 29.655 29.700 0.012 0.000 0.766 87 E HN 0.258 nan 8.360 nan 0.000 0.468 88 R N 0.878 121.380 120.500 0.002 0.000 2.092 88 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 88 R C 2.064 178.359 176.300 -0.009 0.000 1.119 88 R CA 0.860 56.959 56.100 -0.002 0.000 0.970 88 R CB -0.368 29.933 30.300 0.002 0.000 0.864 88 R HN 0.298 nan 8.270 nan 0.000 0.440 89 L N -0.099 121.117 121.223 -0.012 0.000 2.610 89 L HA 0.084 4.424 4.340 -0.000 0.000 0.232 89 L C 1.327 178.186 176.870 -0.019 0.000 1.149 89 L CA 0.729 55.559 54.840 -0.015 0.000 0.872 89 L CB -0.174 41.875 42.059 -0.017 0.000 0.992 89 L HN 0.491 nan 8.230 nan 0.000 0.447 90 G N -0.655 108.131 108.800 -0.024 0.000 2.162 90 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 90 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 90 G C 0.733 175.604 174.900 -0.049 0.000 0.976 90 G CA 0.476 45.556 45.100 -0.034 0.000 0.655 90 G HN 0.181 nan 8.290 nan 0.000 0.533 91 V N -0.262 119.626 119.914 -0.044 0.000 2.379 91 V HA 0.256 4.376 4.120 -0.000 0.000 0.243 91 V C 1.487 177.533 176.094 -0.081 0.000 1.035 91 V CA 1.408 63.677 62.300 -0.051 0.000 1.035 91 V CB -0.178 31.625 31.823 -0.032 0.000 0.673 91 V HN 0.413 nan 8.190 nan 0.000 0.457 92 L N 1.512 122.697 121.223 -0.062 0.000 2.315 92 L HA 0.286 4.626 4.340 -0.000 0.000 0.283 92 L C 1.119 177.897 176.870 -0.154 0.000 1.089 92 L CA 0.336 55.129 54.840 -0.078 0.000 0.833 92 L CB 0.532 42.595 42.059 0.008 0.000 1.170 92 L HN -0.024 nan 8.230 nan 0.000 0.442 93 K N 3.546 123.770 120.400 -0.293 0.000 2.211 93 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 93 K C 0.089 176.541 176.600 -0.246 0.000 1.052 93 K CA 0.470 56.514 56.287 -0.405 0.000 0.973 93 K CB -0.150 31.704 32.500 -1.077 0.000 0.766 93 K HN 0.615 nan 8.250 nan 0.000 0.466 94 C N 0.343 119.527 119.300 -0.193 0.000 3.247 94 C HA 0.510 4.970 4.460 -0.000 0.000 0.375 94 C C -1.795 173.108 174.990 -0.145 0.000 1.102 94 C CA -1.110 57.835 59.018 -0.121 0.000 1.227 94 C CB 0.520 28.230 27.740 -0.050 0.000 1.586 94 C HN 0.376 nan 8.230 nan 0.000 0.544 95 L N 5.988 127.097 121.223 -0.191 0.000 2.333 95 L HA 0.766 5.106 4.340 -0.000 0.000 0.280 95 L C -0.885 175.798 176.870 -0.311 0.000 1.004 95 L CA -0.570 54.083 54.840 -0.312 0.000 0.820 95 L CB 1.198 42.980 42.059 -0.461 0.000 1.247 95 L HN 0.699 nan 8.230 nan 0.000 0.416 96 I N 3.922 124.313 120.570 -0.299 0.000 2.404 96 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 96 I C -0.156 175.768 176.117 -0.322 0.000 0.992 96 I CA -0.287 60.858 61.300 -0.259 0.000 1.149 96 I CB 2.032 39.935 38.000 -0.163 0.000 1.315 96 I HN 0.504 nan 8.210 nan 0.000 0.446 97 T N 3.867 118.210 114.554 -0.352 0.000 2.900 97 T HA 0.297 4.647 4.350 -0.000 0.000 0.295 97 T C 0.250 174.773 174.700 -0.295 0.000 1.044 97 T CA -0.369 61.551 62.100 -0.301 0.000 0.995 97 T CB 1.789 70.493 68.868 -0.272 0.000 1.072 97 T HN 0.671 nan 8.240 nan 0.000 0.473 98 Q N 1.543 121.205 119.800 -0.230 0.000 2.402 98 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 98 Q C 0.159 176.133 176.000 -0.043 0.000 0.919 98 Q CA -0.018 55.575 55.803 -0.351 0.000 0.923 98 Q CB 0.224 28.869 28.738 -0.156 0.000 1.048 98 Q HN 0.487 nan 8.270 nan 0.000 0.515 99 N N 0.811 119.530 118.700 0.030 0.000 2.492 99 N HA -0.037 4.703 4.740 -0.000 0.000 0.260 99 N C 0.692 176.336 175.510 0.223 0.000 1.215 99 N CA 0.130 53.257 53.050 0.128 0.000 0.923 99 N CB 1.338 39.893 38.487 0.112 0.000 1.092 99 N HN 0.006 nan 8.380 nan 0.000 0.448 100 V N -2.199 117.841 119.914 0.209 0.000 3.647 100 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 100 V C 0.350 176.524 176.094 0.133 0.000 1.314 100 V CA -0.155 62.263 62.300 0.196 0.000 1.125 100 V CB -0.963 30.962 31.823 0.169 0.000 0.907 100 V HN 0.586 nan 8.190 nan 0.000 0.434 101 D N 1.163 121.637 120.400 0.124 0.000 2.411 101 D HA 0.207 4.847 4.640 -0.000 0.000 0.251 101 D C 0.329 176.701 176.300 0.120 0.000 1.201 101 D CA 0.123 54.167 54.000 0.074 0.000 0.996 101 D CB 0.494 41.294 40.800 0.001 0.000 1.101 101 D HN 0.322 nan 8.370 nan 0.000 0.504 102 D N -0.216 120.218 120.400 0.056 0.000 2.501 102 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 102 D C 1.268 177.548 176.300 -0.034 0.000 1.198 102 D CA -0.264 53.767 54.000 0.051 0.000 0.830 102 D CB -0.460 40.341 40.800 0.002 0.000 1.014 102 D HN 0.410 nan 8.370 nan 0.000 0.496 103 L N -0.325 120.793 121.223 -0.174 0.000 2.191 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 103 L C 2.054 178.705 176.870 -0.365 0.000 1.103 103 L CA 1.028 55.604 54.840 -0.441 0.000 0.769 103 L CB -0.589 40.897 42.059 -0.956 0.000 0.908 103 L HN 0.148 nan 8.230 nan 0.000 0.438 104 H N 0.174 119.207 119.070 -0.061 0.000 2.256 104 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 104 H C 2.335 177.683 175.328 0.033 0.000 1.071 104 H CA 1.670 57.754 56.048 0.060 0.000 1.280 104 H CB 0.091 29.875 29.762 0.037 0.000 1.370 104 H HN 0.341 nan 8.280 nan 0.000 0.490 105 E N 1.320 121.622 120.200 0.171 0.000 2.265 105 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 105 E C 2.051 178.677 176.600 0.043 0.000 0.996 105 E CA 0.955 57.412 56.400 0.096 0.000 0.832 105 E CB -0.189 29.566 29.700 0.093 0.000 0.756 105 E HN 0.415 nan 8.360 nan 0.000 0.491 106 R N 0.547 121.053 120.500 0.010 0.000 2.153 106 R HA 0.089 4.429 4.340 -0.000 0.000 0.218 106 R C 2.081 178.375 176.300 -0.010 0.000 1.072 106 R CA 0.949 57.035 56.100 -0.023 0.000 0.990 106 R CB -0.090 30.171 30.300 -0.065 0.000 0.889 106 R HN 0.244 nan 8.270 nan 0.000 0.452 107 A N -0.814 122.015 122.820 0.014 0.000 2.208 107 A HA 0.202 4.522 4.320 -0.000 0.000 0.209 107 A C 1.349 178.970 177.584 0.061 0.000 1.161 107 A CA 0.940 53.007 52.037 0.051 0.000 0.782 107 A CB 0.072 19.146 19.000 0.123 0.000 0.816 107 A HN 0.512 nan 8.150 nan 0.000 0.477 108 G N -1.562 107.270 108.800 0.054 0.000 2.253 108 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 108 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 108 G C 0.416 175.347 174.900 0.053 0.000 0.997 108 G CA 0.107 45.234 45.100 0.045 0.000 0.640 108 G HN 0.595 nan 8.290 nan 0.000 0.496 109 S N 0.720 116.469 115.700 0.081 0.000 2.626 109 S HA 0.211 4.681 4.470 -0.000 0.000 0.303 109 S C 1.558 176.178 174.600 0.034 0.000 1.256 109 S CA 0.632 58.870 58.200 0.063 0.000 1.069 109 S CB 1.048 64.296 63.200 0.079 0.000 0.807 109 S HN 0.543 nan 8.310 nan 0.000 0.500 110 R N 2.348 122.856 120.500 0.014 0.000 2.074 110 R HA 0.090 4.430 4.340 -0.000 0.000 0.218 110 R C 0.473 176.771 176.300 -0.004 0.000 1.137 110 R CA 0.324 56.428 56.100 0.007 0.000 0.998 110 R CB -0.082 30.220 30.300 0.003 0.000 0.895 110 R HN 0.428 nan 8.270 nan 0.000 0.442 111 N N 1.225 119.912 118.700 -0.022 0.000 2.602 111 N HA 0.123 4.863 4.740 -0.000 0.000 0.238 111 N C -1.713 173.757 175.510 -0.067 0.000 1.084 111 N CA 0.047 53.077 53.050 -0.033 0.000 0.952 111 N CB 0.781 39.246 38.487 -0.037 0.000 1.244 111 N HN -0.156 nan 8.380 nan 0.000 0.512 112 V N 4.806 124.687 119.914 -0.055 0.000 2.483 112 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 112 V C 0.090 176.136 176.094 -0.079 0.000 1.027 112 V CA -0.748 61.485 62.300 -0.112 0.000 0.855 112 V CB 1.579 33.348 31.823 -0.090 0.000 0.995 112 V HN 0.418 nan 8.190 nan 0.000 0.424 113 I N 4.119 124.602 120.570 -0.145 0.000 2.321 113 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 113 I C -0.486 175.522 176.117 -0.182 0.000 0.998 113 I CA -0.532 60.713 61.300 -0.092 0.000 1.227 113 I CB 1.144 39.097 38.000 -0.078 0.000 1.368 113 I HN 0.628 nan 8.210 nan 0.000 0.466 114 H N 6.079 125.116 119.070 -0.056 0.000 2.741 114 H HA 0.169 4.725 4.556 -0.000 0.000 0.282 114 H C 0.608 175.902 175.328 -0.057 0.000 1.122 114 H CA -0.431 55.584 56.048 -0.055 0.000 1.293 114 H CB 1.136 30.883 29.762 -0.025 0.000 1.415 114 H HN 0.483 nan 8.280 nan 0.000 0.472 115 L N 1.819 122.991 121.223 -0.086 0.000 2.131 115 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 115 L C 0.914 177.870 176.870 0.143 0.000 1.092 115 L CA 1.828 56.626 54.840 -0.070 0.000 0.759 115 L CB -0.334 41.545 42.059 -0.301 0.000 0.903 115 L HN 0.758 nan 8.230 nan 0.000 0.435 116 H N -1.939 117.184 119.070 0.088 0.000 2.475 116 H HA 0.484 5.040 4.556 -0.000 0.000 0.276 116 H C 1.087 176.441 175.328 0.045 0.000 1.126 116 H CA -0.146 55.947 56.048 0.075 0.000 1.023 116 H CB 0.196 30.022 29.762 0.108 0.000 1.669 116 H HN 0.296 nan 8.280 nan 0.000 0.573 117 G N 1.073 109.961 108.800 0.145 0.000 2.642 117 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 117 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 117 G C -0.498 174.383 174.900 -0.032 0.000 1.338 117 G CA -0.173 44.932 45.100 0.009 0.000 0.883 117 G HN 0.465 nan 8.290 nan 0.000 0.570 118 S N -1.823 113.794 115.700 -0.138 0.000 2.533 118 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 118 S C 1.080 175.631 174.600 -0.083 0.000 1.143 118 S CA 0.117 58.220 58.200 -0.162 0.000 0.891 118 S CB 1.439 64.416 63.200 -0.371 0.000 1.105 118 S HN 1.122 nan 8.310 nan 0.000 0.468 119 L N 3.078 124.308 121.223 0.013 0.000 2.362 119 L HA 0.051 4.391 4.340 -0.000 0.000 0.219 119 L C 2.494 179.477 176.870 0.189 0.000 1.134 119 L CA 0.500 55.392 54.840 0.087 0.000 0.807 119 L CB -0.266 41.852 42.059 0.099 0.000 0.927 119 L HN 0.598 nan 8.230 nan 0.000 0.447 120 R N -0.158 120.415 120.500 0.122 0.000 2.189 120 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 120 R C 0.279 176.561 176.300 -0.030 0.000 1.074 120 R CA 0.388 56.524 56.100 0.060 0.000 0.991 120 R CB -0.232 30.023 30.300 -0.075 0.000 0.883 120 R HN 0.135 nan 8.270 nan 0.000 0.457 121 V N 1.437 121.296 119.914 -0.092 0.000 2.481 121 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 121 V C 0.210 176.159 176.094 -0.241 0.000 1.042 121 V CA -0.532 61.656 62.300 -0.187 0.000 0.928 121 V CB 2.071 33.779 31.823 -0.193 0.000 0.986 121 V HN -0.237 nan 8.190 nan 0.000 0.462 122 V N 5.528 125.187 119.914 -0.425 0.000 2.789 122 V HA 0.760 4.880 4.120 -0.000 0.000 0.311 122 V C -0.339 175.421 176.094 -0.557 0.000 1.073 122 V CA -0.818 61.229 62.300 -0.421 0.000 0.921 122 V CB 2.338 33.924 31.823 -0.394 0.000 1.009 122 V HN 1.072 nan 8.190 nan 0.000 0.426 123 R N 2.200 122.538 120.500 -0.271 0.000 2.707 123 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 123 R C -0.966 175.343 176.300 0.015 0.000 1.011 123 R CA -0.593 55.423 56.100 -0.140 0.000 0.893 123 R CB 1.174 31.392 30.300 -0.137 0.000 1.233 123 R HN 0.661 nan 8.270 nan 0.000 0.464 124 C N 3.059 122.417 119.300 0.097 0.000 2.629 124 C HA 0.184 4.644 4.460 -0.000 0.000 0.410 124 C C 1.924 176.971 174.990 0.095 0.000 1.339 124 C CA 0.470 59.568 59.018 0.133 0.000 1.810 124 C CB 0.146 27.971 27.740 0.142 0.000 2.549 124 C HN 0.962 nan 8.230 nan 0.000 0.589 125 T N 1.856 116.491 114.554 0.134 0.000 3.072 125 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 125 T C 1.486 176.248 174.700 0.103 0.000 1.127 125 T CA 1.472 63.648 62.100 0.126 0.000 1.107 125 T CB -0.039 68.965 68.868 0.228 0.000 0.910 125 T HN 0.767 nan 8.240 nan 0.000 0.513 126 S N 0.259 116.018 115.700 0.097 0.000 2.620 126 S HA 0.024 4.494 4.470 -0.000 0.000 0.234 126 S C 2.073 176.709 174.600 0.059 0.000 1.064 126 S CA 0.375 58.620 58.200 0.076 0.000 0.920 126 S CB -0.403 62.843 63.200 0.076 0.000 0.826 126 S HN 0.808 nan 8.310 nan 0.000 0.557 127 C N 1.827 121.165 119.300 0.063 0.000 2.697 127 C HA 0.512 4.972 4.460 -0.000 0.000 0.267 127 C C 0.983 176.003 174.990 0.050 0.000 1.278 127 C CA 0.177 59.226 59.018 0.053 0.000 1.708 127 C CB -1.434 26.339 27.740 0.055 0.000 1.860 127 C HN 0.653 nan 8.230 nan 0.000 0.589 128 N N 0.648 119.380 118.700 0.052 0.000 2.900 128 N HA -0.221 4.518 4.740 -0.000 0.000 0.240 128 N C -0.288 175.253 175.510 0.051 0.000 0.953 128 N CA 1.576 54.648 53.050 0.038 0.000 0.950 128 N CB -2.090 36.410 38.487 0.021 0.000 1.102 128 N HN 0.834 nan 8.380 nan 0.000 0.593 129 N N 0.964 119.715 118.700 0.086 0.000 2.407 129 N HA 0.147 4.887 4.740 -0.000 0.000 0.250 129 N C -0.606 174.997 175.510 0.155 0.000 1.236 129 N CA 0.602 53.726 53.050 0.124 0.000 0.879 129 N CB 0.647 39.226 38.487 0.153 0.000 1.088 129 N HN 0.237 nan 8.380 nan 0.000 0.450 130 S N 2.057 117.848 115.700 0.152 0.000 2.538 130 S HA 0.792 5.262 4.470 -0.000 0.000 0.288 130 S C -1.436 173.269 174.600 0.174 0.000 1.108 130 S CA -0.738 57.498 58.200 0.060 0.000 0.971 130 S CB -0.045 63.139 63.200 -0.027 0.000 1.041 130 S HN 0.499 nan 8.310 nan 0.000 0.483 131 F N 0.720 120.668 119.950 -0.004 0.000 2.711 131 F HA 0.722 5.250 4.527 0.000 0.000 0.313 131 F C -0.811 174.984 175.800 -0.008 0.000 1.141 131 F CA -1.134 56.862 58.000 -0.007 0.000 0.941 131 F CB 0.789 39.789 39.000 -0.000 0.000 1.349 131 F HN 0.411 nan 8.300 nan 0.000 0.464 132 E N 1.169 121.456 120.200 0.144 0.000 2.214 132 E HA 0.621 4.971 4.350 -0.000 0.000 0.274 132 E C -1.023 175.659 176.600 0.137 0.000 0.977 132 E CA -1.269 55.149 56.400 0.030 0.000 0.827 132 E CB 2.659 32.352 29.700 -0.013 0.000 1.130 132 E HN 0.649 nan 8.360 nan 0.000 0.394 133 V N -0.697 119.243 119.914 0.044 0.000 2.919 133 V HA 0.395 4.515 4.120 -0.000 0.000 0.316 133 V C 0.207 176.209 176.094 -0.153 0.000 1.077 133 V CA -0.502 61.842 62.300 0.074 0.000 0.977 133 V CB 1.864 33.806 31.823 0.198 0.000 1.039 133 V HN 0.784 nan 8.190 nan 0.000 0.441 134 E N 1.130 121.260 120.200 -0.117 0.000 2.413 134 E HA 0.206 4.556 4.350 -0.000 0.000 0.203 134 E C 0.479 176.971 176.600 -0.180 0.000 0.957 134 E CA 0.712 56.961 56.400 -0.253 0.000 0.950 134 E CB 0.931 30.559 29.700 -0.119 0.000 0.957 134 E HN 0.926 nan 8.360 nan 0.000 0.497 135 S N -0.189 115.569 115.700 0.097 0.000 2.595 135 S HA 0.736 5.206 4.470 -0.000 0.000 0.281 135 S C -0.362 174.514 174.600 0.461 0.000 1.117 135 S CA -0.991 57.401 58.200 0.320 0.000 0.873 135 S CB 2.079 65.378 63.200 0.165 0.000 1.108 135 S HN 0.078 nan 8.310 nan 0.000 0.477 136 A N 2.336 125.380 122.820 0.373 0.000 2.351 136 A HA 0.740 5.059 4.320 -0.000 0.000 0.257 136 A C -2.040 175.629 177.584 0.141 0.000 1.087 136 A CA -1.345 50.804 52.037 0.186 0.000 0.798 136 A CB -0.672 18.312 19.000 -0.026 0.000 1.033 136 A HN 0.776 nan 8.150 nan 0.000 0.488 137 P HA 0.302 nan 4.420 nan 0.000 0.281 137 P C -1.034 176.290 177.300 0.040 0.000 1.249 137 P CA -0.537 62.583 63.100 0.032 0.000 0.810 137 P CB 0.956 32.596 31.700 -0.101 0.000 1.008 138 K N 2.177 122.590 120.400 0.022 0.000 2.234 138 K HA 0.250 4.570 4.320 -0.000 0.000 0.277 138 K C 0.557 177.168 176.600 0.018 0.000 1.038 138 K CA -0.621 55.689 56.287 0.038 0.000 0.888 138 K CB 0.329 32.849 32.500 0.033 0.000 1.091 138 K HN 0.283 nan 8.250 nan 0.000 0.467 139 I N 7.340 127.942 120.570 0.054 0.000 3.699 139 I HA 0.033 4.203 4.170 -0.000 0.000 0.306 139 I C -1.563 174.584 176.117 0.050 0.000 1.320 139 I CA -1.539 59.790 61.300 0.048 0.000 1.220 139 I CB -0.921 37.162 38.000 0.138 0.000 1.075 139 I HN 0.519 nan 8.210 nan 0.000 0.437 140 P HA -0.001 nan 4.420 nan 0.000 0.216 140 P C -1.682 175.632 177.300 0.024 0.000 1.153 140 P CA 1.331 64.452 63.100 0.036 0.000 0.848 140 P CB -0.911 30.805 31.700 0.027 0.000 0.787 141 P HA 0.314 nan 4.420 nan 0.000 0.298 141 P C -0.481 176.788 177.300 -0.052 0.000 1.341 141 P CA -0.841 62.251 63.100 -0.013 0.000 0.988 141 P CB 1.856 33.546 31.700 -0.017 0.000 1.265 142 L N 2.782 123.978 121.223 -0.045 0.000 2.416 142 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 142 L C -1.909 174.854 176.870 -0.178 0.000 1.161 142 L CA -1.635 53.143 54.840 -0.102 0.000 0.845 142 L CB -0.239 41.821 42.059 0.002 0.000 1.119 142 L HN 0.216 nan 8.230 nan 0.000 0.464 143 P HA 0.120 nan 4.420 nan 0.000 0.267 143 P C -1.098 176.156 177.300 -0.078 0.000 1.205 143 P CA 0.148 63.049 63.100 -0.331 0.000 0.765 143 P CB 0.504 31.758 31.700 -0.743 0.000 0.828 144 K N 1.768 122.165 120.400 -0.005 0.000 2.375 144 K HA 0.390 4.710 4.320 -0.000 0.000 0.249 144 K C -0.719 175.934 176.600 0.089 0.000 0.942 144 K CA -0.853 55.471 56.287 0.062 0.000 0.806 144 K CB 2.031 34.555 32.500 0.040 0.000 1.227 144 K HN 0.395 nan 8.250 nan 0.000 0.430 145 C N 2.739 122.109 119.300 0.117 0.000 2.633 145 C HA 0.021 4.481 4.460 -0.000 0.000 0.415 145 C C 1.289 176.309 174.990 0.049 0.000 1.393 145 C CA -0.033 59.056 59.018 0.117 0.000 1.700 145 C CB -0.788 27.029 27.740 0.128 0.000 2.541 145 C HN 0.780 nan 8.230 nan 0.000 0.603 146 D N 2.760 123.161 120.400 0.003 0.000 2.117 146 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 146 D C 1.888 178.178 176.300 -0.016 0.000 0.982 146 D CA 1.469 55.450 54.000 -0.032 0.000 0.828 146 D CB -0.002 40.743 40.800 -0.093 0.000 0.967 146 D HN 0.728 nan 8.370 nan 0.000 0.464 147 K N -0.090 120.306 120.400 -0.007 0.000 2.288 147 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 147 K C 1.758 178.369 176.600 0.017 0.000 1.048 147 K CA 0.966 57.255 56.287 0.003 0.000 0.956 147 K CB 0.240 32.746 32.500 0.009 0.000 0.746 147 K HN 0.319 nan 8.250 nan 0.000 0.461 148 C N -3.056 116.262 119.300 0.031 0.000 4.095 148 C HA 0.472 4.932 4.460 -0.000 0.000 0.327 148 C C 1.366 176.379 174.990 0.038 0.000 1.811 148 C CA 0.018 59.056 59.018 0.034 0.000 1.785 148 C CB 0.036 27.802 27.740 0.042 0.000 3.120 148 C HN 0.556 nan 8.230 nan 0.000 0.621 149 G N 2.126 110.950 108.800 0.039 0.000 2.196 149 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.268 149 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.268 149 G C 0.237 175.170 174.900 0.055 0.000 0.975 149 G CA 0.757 45.881 45.100 0.039 0.000 0.648 149 G HN 0.857 nan 8.290 nan 0.000 0.538 150 S N -0.567 115.176 115.700 0.072 0.000 2.634 150 S HA 0.546 5.016 4.470 -0.000 0.000 0.261 150 S C 0.398 175.072 174.600 0.124 0.000 1.271 150 S CA -0.231 58.023 58.200 0.090 0.000 0.985 150 S CB 1.257 64.514 63.200 0.095 0.000 0.968 150 S HN 0.972 nan 8.310 nan 0.000 0.568 151 L N 2.031 123.347 121.223 0.154 0.000 2.410 151 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 151 L C -0.733 176.331 176.870 0.323 0.000 1.144 151 L CA 0.427 55.404 54.840 0.229 0.000 0.863 151 L CB -0.434 41.770 42.059 0.241 0.000 1.140 151 L HN 0.474 nan 8.230 nan 0.000 0.463 152 L N 5.642 127.091 121.223 0.376 0.000 2.454 152 L HA 0.652 4.992 4.340 -0.000 0.000 0.256 152 L C 0.169 177.463 176.870 0.706 0.000 1.136 152 L CA -0.617 54.480 54.840 0.428 0.000 0.804 152 L CB 0.888 43.166 42.059 0.366 0.000 1.181 152 L HN 0.767 nan 8.230 nan 0.000 0.469 153 R N -0.115 120.612 120.500 0.378 0.000 2.739 153 R HA 0.596 4.936 4.340 -0.000 0.000 0.271 153 R C -3.006 173.062 176.300 -0.387 0.000 1.010 153 R CA -2.047 53.981 56.100 -0.120 0.000 0.897 153 R CB 0.913 30.883 30.300 -0.550 0.000 1.236 153 R HN 0.134 nan 8.270 nan 0.000 0.466 154 P HA 0.089 nan 4.420 nan 0.000 0.268 154 P C 0.177 177.065 177.300 -0.687 0.000 1.204 154 P CA -0.024 62.616 63.100 -0.767 0.000 0.768 154 P CB 0.795 31.780 31.700 -1.191 0.000 0.842 155 G N 2.522 111.055 108.800 -0.446 0.000 3.471 155 G HA2 0.321 4.281 3.960 -0.000 0.000 0.254 155 G HA3 0.321 4.281 3.960 -0.000 0.000 0.254 155 G C 0.200 174.872 174.900 -0.380 0.000 1.199 155 G CA -0.176 44.688 45.100 -0.394 0.000 1.683 155 G HN 0.455 nan 8.290 nan 0.000 0.625 156 V N -2.781 116.807 119.914 -0.544 0.000 3.096 156 V HA 0.743 4.863 4.120 -0.000 0.000 0.319 156 V C -0.103 175.675 176.094 -0.528 0.000 1.103 156 V CA -1.220 60.839 62.300 -0.402 0.000 1.016 156 V CB 1.960 33.624 31.823 -0.265 0.000 1.090 156 V HN -0.090 nan 8.190 nan 0.000 0.449 157 V N 1.838 121.597 119.914 -0.258 0.000 2.350 157 V HA 0.352 4.472 4.120 -0.000 0.000 0.276 157 V C -0.306 175.745 176.094 -0.072 0.000 1.028 157 V CA -0.403 61.780 62.300 -0.195 0.000 0.860 157 V CB 0.654 32.455 31.823 -0.036 0.000 0.990 157 V HN 0.834 nan 8.190 nan 0.000 0.453 158 W N 2.795 124.074 121.300 -0.035 0.000 2.213 158 W HA 0.446 5.106 4.660 -0.000 0.000 0.356 158 W C 0.254 176.796 176.519 0.039 0.000 1.273 158 W CA -1.639 55.717 57.345 0.019 0.000 1.391 158 W CB 0.630 30.089 29.460 -0.001 0.000 1.187 158 W HN 0.509 nan 8.180 nan 0.000 0.649 159 F N 1.175 121.246 119.950 0.201 0.000 2.529 159 F HA 0.379 4.906 4.527 -0.000 0.000 0.365 159 F C 1.170 177.020 175.800 0.084 0.000 1.102 159 F CA 1.294 59.341 58.000 0.079 0.000 1.271 159 F CB 0.494 39.516 39.000 0.037 0.000 1.120 159 F HN 0.627 nan 8.300 nan 0.000 0.579 160 G N 3.469 111.810 108.800 -0.765 0.000 2.175 160 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 160 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 160 G C -0.106 174.660 174.900 -0.223 0.000 0.982 160 G CA 0.098 44.840 45.100 -0.595 0.000 0.641 160 G HN 0.678 nan 8.290 nan 0.000 0.527 161 E N 0.376 120.512 120.200 -0.107 0.000 2.207 161 E HA 0.638 4.988 4.350 -0.000 0.000 0.270 161 E C 0.312 176.885 176.600 -0.044 0.000 0.927 161 E CA -1.121 55.252 56.400 -0.045 0.000 0.799 161 E CB 1.022 30.720 29.700 -0.004 0.000 1.172 161 E HN 0.079 nan 8.360 nan 0.000 0.404 162 M N 1.885 121.464 119.600 -0.035 0.000 2.241 162 M HA 0.240 4.720 4.480 -0.000 0.000 0.335 162 M C 0.060 176.357 176.300 -0.005 0.000 1.122 162 M CA -0.119 55.170 55.300 -0.017 0.000 1.164 162 M CB 0.023 32.614 32.600 -0.016 0.000 1.459 162 M HN 0.416 nan 8.290 nan 0.000 0.461 163 L N 2.810 124.045 121.223 0.019 0.000 2.453 163 L HA 0.262 4.602 4.340 -0.000 0.000 0.261 163 L C -1.892 174.987 176.870 0.016 0.000 1.179 163 L CA -1.826 53.037 54.840 0.038 0.000 0.813 163 L CB -0.057 42.045 42.059 0.073 0.000 1.110 163 L HN 0.367 nan 8.230 nan 0.000 0.466 164 P HA 0.072 nan 4.420 nan 0.000 0.266 164 P C -2.052 175.253 177.300 0.009 0.000 1.215 164 P CA -0.883 62.217 63.100 0.000 0.000 0.763 164 P CB 0.322 32.021 31.700 -0.003 0.000 0.806 165 P HA -0.243 nan 4.420 nan 0.000 0.216 165 P C 1.141 178.445 177.300 0.008 0.000 1.157 165 P CA 1.458 64.562 63.100 0.007 0.000 0.880 165 P CB 0.036 31.738 31.700 0.003 0.000 0.791 166 D N -1.178 119.225 120.400 0.005 0.000 2.178 166 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 166 D C 1.753 178.057 176.300 0.008 0.000 0.980 166 D CA 0.728 54.732 54.000 0.005 0.000 0.842 166 D CB -0.469 40.333 40.800 0.003 0.000 0.948 166 D HN -0.139 nan 8.370 nan 0.000 0.472 167 V N 0.393 120.313 119.914 0.011 0.000 2.358 167 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 167 V C 2.445 178.547 176.094 0.013 0.000 1.047 167 V CA 1.481 63.789 62.300 0.014 0.000 1.035 167 V CB -0.503 31.334 31.823 0.023 0.000 0.658 167 V HN 0.305 nan 8.190 nan 0.000 0.452 168 L N 0.546 121.780 121.223 0.019 0.000 2.056 168 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 168 L C 2.166 179.045 176.870 0.014 0.000 1.078 168 L CA 2.475 57.328 54.840 0.022 0.000 0.749 168 L CB -0.764 41.311 42.059 0.027 0.000 0.901 168 L HN 0.384 nan 8.230 nan 0.000 0.433 169 D N -0.350 120.056 120.400 0.010 0.000 2.104 169 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 169 D C 2.291 178.593 176.300 0.005 0.000 0.994 169 D CA 1.584 55.588 54.000 0.006 0.000 0.830 169 D CB -0.028 40.775 40.800 0.005 0.000 0.959 169 D HN 0.321 nan 8.370 nan 0.000 0.452 170 R N -0.170 120.333 120.500 0.005 0.000 2.075 170 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 170 R C 2.394 178.697 176.300 0.005 0.000 1.126 170 R CA 1.165 57.269 56.100 0.006 0.000 0.963 170 R CB -0.314 29.990 30.300 0.006 0.000 0.858 170 R HN 0.183 nan 8.270 nan 0.000 0.435 171 A N 0.874 123.694 122.820 0.000 0.000 1.933 171 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 171 A C 2.106 179.692 177.584 0.003 0.000 1.175 171 A CA 1.204 53.238 52.037 -0.005 0.000 0.628 171 A CB -0.275 18.716 19.000 -0.015 0.000 0.814 171 A HN 0.113 nan 8.150 nan 0.000 0.444 172 M N -0.585 119.018 119.600 0.005 0.000 2.117 172 M HA -0.099 4.380 4.480 -0.000 0.000 0.262 172 M C 2.178 178.477 176.300 -0.001 0.000 1.065 172 M CA 1.509 56.812 55.300 0.005 0.000 1.114 172 M CB -1.150 31.453 32.600 0.005 0.000 1.361 172 M HN 0.410 nan 8.290 nan 0.000 0.408 173 R N -0.225 120.272 120.500 -0.004 0.000 2.115 173 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 173 R C 2.075 178.363 176.300 -0.021 0.000 1.111 173 R CA 0.811 56.901 56.100 -0.017 0.000 0.976 173 R CB -0.079 30.212 30.300 -0.015 0.000 0.870 173 R HN 0.376 nan 8.270 nan 0.000 0.445 174 E N 0.267 120.477 120.200 0.016 0.000 2.046 174 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 174 E C 2.206 178.842 176.600 0.060 0.000 0.982 174 E CA 1.567 58.010 56.400 0.071 0.000 0.800 174 E CB -0.287 29.476 29.700 0.106 0.000 0.756 174 E HN 0.301 nan 8.360 nan 0.000 0.449 175 V N -0.393 119.541 119.914 0.034 0.000 2.515 175 V HA -0.118 4.001 4.120 -0.000 0.000 0.250 175 V C 1.566 177.664 176.094 0.007 0.000 1.058 175 V CA 1.487 63.805 62.300 0.031 0.000 1.064 175 V CB -0.734 31.102 31.823 0.021 0.000 0.675 175 V HN 0.071 nan 8.190 nan 0.000 0.461 176 E N 0.166 120.357 120.200 -0.016 0.000 2.512 176 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 176 E C 1.956 178.514 176.600 -0.071 0.000 1.083 176 E CA 0.219 56.600 56.400 -0.032 0.000 0.873 176 E CB 0.030 29.712 29.700 -0.030 0.000 0.897 176 E HN 0.649 nan 8.360 nan 0.000 0.514 177 R N 0.127 120.563 120.500 -0.107 0.000 2.507 177 R HA 0.234 4.574 4.340 -0.000 0.000 0.230 177 R C 0.195 176.358 176.300 -0.228 0.000 0.897 177 R CA 0.180 56.131 56.100 -0.249 0.000 1.006 177 R CB 0.649 30.680 30.300 -0.449 0.000 1.341 177 R HN 0.032 nan 8.270 nan 0.000 0.604 178 A N 1.591 124.411 122.820 0.000 0.000 2.371 178 A HA 0.113 4.433 4.320 -0.000 0.000 0.257 178 A C 0.039 177.689 177.584 0.111 0.000 1.089 178 A CA -0.119 52.042 52.037 0.207 0.000 0.794 178 A CB 0.474 19.631 19.000 0.263 0.000 1.029 178 A HN 0.469 nan 8.150 nan 0.000 0.488 179 D N 0.217 120.697 120.400 0.133 0.000 2.379 179 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 179 D C -0.144 176.205 176.300 0.083 0.000 1.065 179 D CA 0.240 54.291 54.000 0.085 0.000 0.848 179 D CB 0.097 40.944 40.800 0.078 0.000 0.949 179 D HN 0.169 nan 8.370 nan 0.000 0.509 180 V N 0.808 120.778 119.914 0.093 0.000 2.969 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 180 V C -1.191 174.948 176.094 0.074 0.000 1.192 180 V CA -1.024 61.323 62.300 0.079 0.000 0.962 180 V CB 2.750 34.612 31.823 0.064 0.000 1.045 180 V HN 0.182 nan 8.190 nan 0.000 0.428 181 I N 4.392 125.003 120.570 0.069 0.000 2.607 181 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 181 I C -1.296 174.860 176.117 0.066 0.000 1.129 181 I CA -0.593 60.742 61.300 0.059 0.000 1.042 181 I CB 1.678 39.707 38.000 0.049 0.000 1.242 181 I HN 0.607 nan 8.210 nan 0.000 0.421 182 I N 7.790 128.404 120.570 0.074 0.000 2.315 182 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 182 I C -0.655 175.515 176.117 0.089 0.000 1.006 182 I CA -0.772 60.591 61.300 0.106 0.000 1.265 182 I CB 1.565 39.678 38.000 0.187 0.000 1.387 182 I HN 0.234 nan 8.210 nan 0.000 0.475 183 V N 6.378 126.342 119.914 0.083 0.000 2.326 183 V HA 0.627 4.746 4.120 -0.000 0.000 0.281 183 V C 0.195 176.339 176.094 0.083 0.000 1.015 183 V CA -0.426 61.909 62.300 0.058 0.000 0.823 183 V CB 1.098 32.950 31.823 0.047 0.000 1.009 183 V HN 0.824 nan 8.190 nan 0.000 0.436 184 A N 3.164 126.041 122.820 0.096 0.000 2.355 184 A HA 0.790 5.110 4.320 -0.000 0.000 0.317 184 A C 0.928 178.563 177.584 0.084 0.000 1.094 184 A CA -0.030 52.082 52.037 0.125 0.000 0.764 184 A CB 1.401 20.557 19.000 0.261 0.000 1.230 184 A HN 1.940 nan 8.150 nan 0.000 0.448 185 G N 0.906 109.747 108.800 0.068 0.000 2.198 185 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.260 185 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.260 185 G C 0.319 175.247 174.900 0.046 0.000 1.025 185 G CA 0.933 46.062 45.100 0.049 0.000 0.769 185 G HN 1.657 nan 8.290 nan 0.000 0.507 186 T N -0.900 113.683 114.554 0.047 0.000 2.863 186 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 186 T C 1.493 176.224 174.700 0.052 0.000 1.009 186 T CA 0.677 62.808 62.100 0.052 0.000 0.989 186 T CB 1.255 70.150 68.868 0.045 0.000 1.004 186 T HN 0.917 nan 8.240 nan 0.000 0.455 187 S N 3.128 118.863 115.700 0.059 0.000 2.607 187 S HA 0.272 4.742 4.470 -0.000 0.000 0.224 187 S C 1.495 176.124 174.600 0.049 0.000 0.969 187 S CA 0.349 58.581 58.200 0.053 0.000 0.927 187 S CB -0.685 62.549 63.200 0.058 0.000 0.772 187 S HN 1.824 nan 8.310 nan 0.000 0.533 188 A N -0.354 122.497 122.820 0.052 0.000 2.640 188 A HA -0.122 4.198 4.320 -0.000 0.000 0.300 188 A C 0.931 178.542 177.584 0.045 0.000 1.499 188 A CA 0.933 52.999 52.037 0.048 0.000 0.759 188 A CB -2.267 16.757 19.000 0.040 0.000 1.048 188 A HN 0.742 nan 8.150 nan 0.000 0.450 189 V N -1.315 118.629 119.914 0.050 0.000 3.058 189 V HA 0.055 4.175 4.120 -0.000 0.000 0.233 189 V C 1.219 177.340 176.094 0.045 0.000 1.255 189 V CA 0.890 63.214 62.300 0.040 0.000 1.267 189 V CB 0.705 32.547 31.823 0.032 0.000 1.049 189 V HN 0.477 nan 8.190 nan 0.000 0.486 190 V N 3.324 123.276 119.914 0.064 0.000 2.529 190 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 190 V C 0.135 176.293 176.094 0.107 0.000 1.028 190 V CA 0.192 62.538 62.300 0.078 0.000 1.074 190 V CB 0.730 32.618 31.823 0.110 0.000 0.958 190 V HN 0.428 nan 8.190 nan 0.000 0.481 191 Q N 6.673 126.534 119.800 0.102 0.000 2.215 191 Q HA 0.387 4.727 4.340 -0.000 0.000 0.256 191 Q C -1.519 174.569 176.000 0.147 0.000 0.972 191 Q CA -1.655 54.215 55.803 0.112 0.000 0.889 191 Q CB 1.223 30.016 28.738 0.093 0.000 1.281 191 Q HN 0.538 nan 8.270 nan 0.000 0.456 192 P HA 0.111 nan 4.420 nan 0.000 0.253 192 P C 0.549 177.904 177.300 0.092 0.000 1.260 192 P CA 0.348 63.508 63.100 0.101 0.000 0.800 192 P CB 0.301 32.052 31.700 0.084 0.000 1.162 193 A N 1.466 124.359 122.820 0.122 0.000 1.940 193 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 193 A C 2.398 180.016 177.584 0.057 0.000 1.176 193 A CA 1.810 53.893 52.037 0.078 0.000 0.631 193 A CB -1.279 17.772 19.000 0.086 0.000 0.814 193 A HN 0.268 nan 8.150 nan 0.000 0.446 194 A N -0.878 121.983 122.820 0.068 0.000 2.070 194 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 194 A C 2.257 179.866 177.584 0.042 0.000 1.159 194 A CA 1.847 53.916 52.037 0.052 0.000 0.656 194 A CB -0.537 18.496 19.000 0.054 0.000 0.800 194 A HN 0.427 nan 8.150 nan 0.000 0.453 195 S N -0.492 115.235 115.700 0.044 0.000 2.501 195 S HA 0.126 4.596 4.470 -0.000 0.000 0.220 195 S C 1.605 176.222 174.600 0.029 0.000 0.997 195 S CA 0.310 58.532 58.200 0.036 0.000 0.919 195 S CB -0.268 62.955 63.200 0.038 0.000 0.778 195 S HN 0.548 nan 8.310 nan 0.000 0.523 196 L N 1.458 122.697 121.223 0.027 0.000 2.042 196 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 196 L C -0.886 175.996 176.870 0.020 0.000 1.076 196 L CA 1.359 56.210 54.840 0.019 0.000 0.749 196 L CB -1.822 40.242 42.059 0.009 0.000 0.893 196 L HN 0.178 nan 8.230 nan 0.000 0.432 197 P HA -0.147 nan 4.420 nan 0.000 0.220 197 P C 1.908 179.224 177.300 0.026 0.000 1.148 197 P CA 1.152 64.268 63.100 0.027 0.000 0.803 197 P CB 0.072 31.790 31.700 0.030 0.000 0.782 198 L N -1.392 119.845 121.223 0.024 0.000 2.046 198 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 198 L C 2.290 179.171 176.870 0.019 0.000 1.077 198 L CA 1.504 56.356 54.840 0.021 0.000 0.747 198 L CB -0.945 41.126 42.059 0.020 0.000 0.896 198 L HN -0.027 nan 8.230 nan 0.000 0.432 199 I N -0.742 119.839 120.570 0.018 0.000 2.286 199 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 199 I C 2.442 178.569 176.117 0.015 0.000 1.115 199 I CA 0.976 62.285 61.300 0.014 0.000 1.392 199 I CB -0.294 37.714 38.000 0.013 0.000 1.065 199 I HN -0.005 nan 8.210 nan 0.000 0.418 200 V N 0.484 120.412 119.914 0.022 0.000 2.358 200 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 200 V C 2.568 178.678 176.094 0.026 0.000 1.047 200 V CA 1.608 63.925 62.300 0.028 0.000 1.035 200 V CB -0.674 31.173 31.823 0.040 0.000 0.658 200 V HN 0.347 nan 8.190 nan 0.000 0.452 201 K N -0.089 120.326 120.400 0.025 0.000 2.026 201 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 201 K C 2.215 178.824 176.600 0.015 0.000 1.048 201 K CA 1.347 57.646 56.287 0.021 0.000 0.929 201 K CB -0.291 32.220 32.500 0.019 0.000 0.713 201 K HN 0.384 nan 8.250 nan 0.000 0.439 202 Q N 0.233 120.040 119.800 0.013 0.000 2.439 202 Q HA -0.104 4.236 4.340 -0.000 0.000 0.211 202 Q C 1.169 177.173 176.000 0.007 0.000 0.978 202 Q CA 0.962 56.770 55.803 0.009 0.000 0.897 202 Q CB -0.037 28.706 28.738 0.008 0.000 0.956 202 Q HN 0.290 nan 8.270 nan 0.000 0.483 203 R N -0.791 119.713 120.500 0.008 0.000 2.466 203 R HA 0.245 4.585 4.340 -0.000 0.000 0.279 203 R C 0.688 176.992 176.300 0.007 0.000 0.976 203 R CA 0.435 56.537 56.100 0.004 0.000 1.081 203 R CB 0.574 30.874 30.300 -0.001 0.000 1.215 203 R HN 0.251 nan 8.270 nan 0.000 0.546 204 G N 0.511 109.318 108.800 0.011 0.000 2.157 204 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 204 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 204 G C 0.436 175.350 174.900 0.023 0.000 0.979 204 G CA -0.103 45.005 45.100 0.014 0.000 0.650 204 G HN 0.548 nan 8.290 nan 0.000 0.529 205 G N -0.430 108.387 108.800 0.029 0.000 2.557 205 G HA2 0.804 4.764 3.960 -0.000 0.000 0.292 205 G HA3 0.804 4.764 3.960 -0.000 0.000 0.292 205 G C 0.264 175.194 174.900 0.050 0.000 1.237 205 G CA 0.348 45.474 45.100 0.043 0.000 0.978 205 G HN 1.498 nan 8.290 nan 0.000 0.498 206 A N -0.984 121.878 122.820 0.070 0.000 2.311 206 A HA 0.779 5.099 4.320 -0.000 0.000 0.334 206 A C -0.544 177.098 177.584 0.097 0.000 1.139 206 A CA -0.647 51.444 52.037 0.091 0.000 0.830 206 A CB 0.938 20.023 19.000 0.142 0.000 1.234 206 A HN 0.559 nan 8.150 nan 0.000 0.483 207 I N 1.221 121.856 120.570 0.109 0.000 2.436 207 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 207 I C -1.038 175.176 176.117 0.161 0.000 1.010 207 I CA -0.133 61.229 61.300 0.104 0.000 1.098 207 I CB 1.806 39.848 38.000 0.069 0.000 1.266 207 I HN 0.454 nan 8.210 nan 0.000 0.434 208 I N 5.831 126.487 120.570 0.144 0.000 2.411 208 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 208 I C -0.154 176.028 176.117 0.108 0.000 1.012 208 I CA -0.354 61.040 61.300 0.156 0.000 1.119 208 I CB 1.570 39.616 38.000 0.075 0.000 1.261 208 I HN 0.600 nan 8.210 nan 0.000 0.448 209 E N 7.414 127.679 120.200 0.108 0.000 2.216 209 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 209 E C -1.163 175.480 176.600 0.071 0.000 0.997 209 E CA -0.614 55.835 56.400 0.081 0.000 0.817 209 E CB 1.547 31.288 29.700 0.068 0.000 1.096 209 E HN 0.515 nan 8.360 nan 0.000 0.393 210 I N 4.664 125.274 120.570 0.066 0.000 2.448 210 I HA 0.354 4.524 4.170 -0.000 0.000 0.281 210 I C -0.587 175.559 176.117 0.049 0.000 1.027 210 I CA -0.626 60.706 61.300 0.052 0.000 1.111 210 I CB 1.273 39.304 38.000 0.053 0.000 1.236 210 I HN 0.378 nan 8.210 nan 0.000 0.452 211 N N 8.145 126.868 118.700 0.038 0.000 2.635 211 N HA 0.250 4.990 4.740 -0.000 0.000 0.260 211 N C -2.503 173.023 175.510 0.026 0.000 1.078 211 N CA -1.149 51.921 53.050 0.033 0.000 1.012 211 N CB 3.229 41.738 38.487 0.037 0.000 1.677 211 N HN 0.096 nan 8.380 nan 0.000 0.514 212 P HA 0.050 nan 4.420 nan 0.000 0.230 212 P C -0.587 176.725 177.300 0.019 0.000 1.158 212 P CA 0.925 64.036 63.100 0.017 0.000 0.769 212 P CB 0.527 32.236 31.700 0.014 0.000 0.807 213 D N -0.206 120.207 120.400 0.023 0.000 2.374 213 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 213 D C 0.156 176.471 176.300 0.025 0.000 0.991 213 D CA -0.580 53.434 54.000 0.023 0.000 0.960 213 D CB 1.681 42.496 40.800 0.025 0.000 1.284 213 D HN -0.021 nan 8.370 nan 0.000 0.512 214 E N -0.066 120.147 120.200 0.023 0.000 2.319 214 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 214 E C 0.002 176.616 176.600 0.024 0.000 1.050 214 E CA -0.406 56.008 56.400 0.023 0.000 0.878 214 E CB 1.405 31.116 29.700 0.018 0.000 1.066 214 E HN 0.489 nan 8.360 nan 0.000 0.406 215 T N -1.800 112.769 114.554 0.026 0.000 2.804 215 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 215 T C -2.372 172.343 174.700 0.024 0.000 1.099 215 T CA -1.822 60.295 62.100 0.027 0.000 1.011 215 T CB 1.313 70.200 68.868 0.032 0.000 1.291 215 T HN 0.014 nan 8.240 nan 0.000 0.523 216 P HA 0.058 nan 4.420 nan 0.000 0.223 216 P C 1.336 178.649 177.300 0.022 0.000 1.144 216 P CA 0.266 63.379 63.100 0.021 0.000 0.783 216 P CB 0.029 31.743 31.700 0.023 0.000 0.771 217 L N -1.304 119.934 121.223 0.026 0.000 2.270 217 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 217 L C 1.905 178.789 176.870 0.024 0.000 1.104 217 L CA 1.710 56.565 54.840 0.026 0.000 0.804 217 L CB -1.403 40.676 42.059 0.032 0.000 0.937 217 L HN -0.093 nan 8.230 nan 0.000 0.450 218 T N 0.773 115.341 114.554 0.023 0.000 2.649 218 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 218 T C -0.429 174.277 174.700 0.011 0.000 1.036 218 T CA 2.191 64.303 62.100 0.020 0.000 1.157 218 T CB -1.321 67.559 68.868 0.019 0.000 0.861 218 T HN 0.312 nan 8.240 nan 0.000 0.445 219 P HA 0.057 nan 4.420 nan 0.000 0.222 219 P C 1.395 178.692 177.300 -0.004 0.000 1.147 219 P CA 0.747 63.847 63.100 0.000 0.000 0.790 219 P CB -0.330 31.372 31.700 0.002 0.000 0.780 220 I N -5.831 114.740 120.570 0.003 0.000 3.956 220 I HA 0.414 4.584 4.170 -0.000 0.000 0.333 220 I C 0.493 176.610 176.117 0.001 0.000 1.302 220 I CA -0.583 60.717 61.300 0.001 0.000 1.122 220 I CB -0.049 37.956 38.000 0.008 0.000 1.013 220 I HN -0.287 nan 8.210 nan 0.000 0.405 221 A N 1.264 124.087 122.820 0.005 0.000 2.362 221 A HA 0.261 4.581 4.320 -0.000 0.000 0.276 221 A C 0.320 177.886 177.584 -0.030 0.000 1.153 221 A CA -0.233 51.814 52.037 0.016 0.000 0.813 221 A CB 0.158 19.182 19.000 0.040 0.000 1.081 221 A HN 0.391 nan 8.150 nan 0.000 0.507 222 D N 0.250 120.624 120.400 -0.043 0.000 2.178 222 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 222 D C -0.538 175.479 176.300 -0.472 0.000 0.974 222 D CA 2.061 55.917 54.000 -0.239 0.000 0.841 222 D CB -0.089 40.601 40.800 -0.184 0.000 0.953 222 D HN 0.640 nan 8.370 nan 0.000 0.478 223 Y N -1.008 119.297 120.300 0.007 0.000 2.457 223 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 223 Y C -0.491 175.413 175.900 0.007 0.000 0.994 223 Y CA -1.075 57.028 58.100 0.004 0.000 1.031 223 Y CB 2.331 40.791 38.460 0.001 0.000 1.246 223 Y HN -0.379 nan 8.280 nan 0.000 0.449 224 S N 3.985 119.776 115.700 0.153 0.000 2.707 224 S HA 0.644 5.113 4.470 -0.000 0.000 0.303 224 S C -1.417 173.232 174.600 0.080 0.000 1.132 224 S CA -0.602 57.654 58.200 0.094 0.000 1.046 224 S CB 0.253 63.486 63.200 0.054 0.000 1.004 224 S HN 0.595 nan 8.310 nan 0.000 0.483 225 L N 5.430 126.692 121.223 0.064 0.000 2.277 225 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 225 L C 0.506 177.394 176.870 0.029 0.000 1.028 225 L CA -0.831 54.034 54.840 0.041 0.000 0.835 225 L CB 0.865 42.939 42.059 0.024 0.000 1.215 225 L HN 0.400 nan 8.230 nan 0.000 0.425 226 R N 3.300 123.815 120.500 0.025 0.000 3.688 226 R HA 0.350 4.690 4.340 -0.000 0.000 0.194 226 R C 0.213 176.521 176.300 0.013 0.000 1.677 226 R CA -0.157 55.955 56.100 0.020 0.000 1.351 226 R CB -0.032 30.279 30.300 0.018 0.000 1.338 226 R HN 0.814 nan 8.270 nan 0.000 0.731 227 G N 0.049 108.855 108.800 0.011 0.000 2.645 227 G HA2 0.277 4.237 3.960 -0.000 0.000 0.292 227 G HA3 0.277 4.237 3.960 -0.000 0.000 0.292 227 G C -1.107 173.793 174.900 0.001 0.000 1.415 227 G CA -0.831 44.272 45.100 0.004 0.000 0.785 227 G HN 0.108 nan 8.290 nan 0.000 0.483 228 K N 0.373 120.770 120.400 -0.006 0.000 2.350 228 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 228 K C 1.359 177.947 176.600 -0.021 0.000 1.027 228 K CA 0.318 56.598 56.287 -0.011 0.000 0.969 228 K CB 1.730 34.221 32.500 -0.016 0.000 0.954 228 K HN 0.503 nan 8.250 nan 0.000 0.474 229 A N 3.664 126.473 122.820 -0.018 0.000 1.978 229 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 229 A C 2.072 179.611 177.584 -0.075 0.000 1.170 229 A CA 2.111 54.130 52.037 -0.029 0.000 0.636 229 A CB -0.871 18.137 19.000 0.012 0.000 0.810 229 A HN 0.967 nan 8.150 nan 0.000 0.448 230 G N -0.319 108.440 108.800 -0.068 0.000 2.453 230 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 230 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 230 G C 1.414 176.272 174.900 -0.070 0.000 1.201 230 G CA 1.029 46.083 45.100 -0.076 0.000 0.784 230 G HN 0.487 nan 8.290 nan 0.000 0.545 231 E N 0.438 120.608 120.200 -0.050 0.000 2.017 231 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 231 E C 2.940 179.510 176.600 -0.050 0.000 0.997 231 E CA 0.888 57.263 56.400 -0.042 0.000 0.804 231 E CB -1.121 28.563 29.700 -0.026 0.000 0.757 231 E HN 0.227 nan 8.360 nan 0.000 0.448 232 V N 1.989 121.874 119.914 -0.048 0.000 2.233 232 V HA -0.321 3.798 4.120 -0.000 0.000 0.252 232 V C 2.503 178.545 176.094 -0.086 0.000 1.063 232 V CA 2.112 64.381 62.300 -0.052 0.000 1.032 232 V CB -0.517 31.279 31.823 -0.044 0.000 0.645 232 V HN 0.284 nan 8.190 nan 0.000 0.446 233 M N -0.617 118.899 119.600 -0.140 0.000 2.213 233 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 233 M C 1.997 178.190 176.300 -0.179 0.000 1.062 233 M CA 1.794 56.956 55.300 -0.229 0.000 1.105 233 M CB -1.415 30.938 32.600 -0.412 0.000 1.385 233 M HN 0.499 nan 8.290 nan 0.000 0.417 234 D N 0.363 120.686 120.400 -0.128 0.000 2.097 234 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 234 D C 1.955 178.210 176.300 -0.075 0.000 0.989 234 D CA 1.655 55.596 54.000 -0.097 0.000 0.827 234 D CB 0.054 40.811 40.800 -0.072 0.000 0.966 234 D HN 0.500 nan 8.370 nan 0.000 0.456 235 E N -0.662 119.511 120.200 -0.045 0.000 2.031 235 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 235 E C 2.211 178.849 176.600 0.064 0.000 0.994 235 E CA 0.805 57.210 56.400 0.008 0.000 0.800 235 E CB -0.321 29.412 29.700 0.055 0.000 0.752 235 E HN 0.266 nan 8.360 nan 0.000 0.447 236 L N 0.909 122.144 121.223 0.020 0.000 1.978 236 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 236 L C 2.419 179.284 176.870 -0.008 0.000 1.075 236 L CA 1.873 56.715 54.840 0.002 0.000 0.767 236 L CB -0.779 41.231 42.059 -0.081 0.000 0.890 236 L HN 0.134 nan 8.230 nan 0.000 0.434 237 V N -0.032 119.840 119.914 -0.071 0.000 2.568 237 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 237 V C 2.686 178.745 176.094 -0.060 0.000 1.072 237 V CA 1.976 64.230 62.300 -0.076 0.000 1.084 237 V CB -0.899 30.858 31.823 -0.110 0.000 0.676 237 V HN 0.468 nan 8.190 nan 0.000 0.469 238 R N -1.169 119.285 120.500 -0.077 0.000 2.062 238 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 238 R C 2.334 178.553 176.300 -0.134 0.000 1.128 238 R CA 1.202 57.225 56.100 -0.128 0.000 0.960 238 R CB -0.466 29.715 30.300 -0.197 0.000 0.855 238 R HN 0.573 nan 8.270 nan 0.000 0.432 239 H N 0.338 119.376 119.070 -0.052 0.000 2.353 239 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 239 H C 2.232 177.532 175.328 -0.047 0.000 1.090 239 H CA 1.460 57.480 56.048 -0.047 0.000 1.327 239 H CB -0.047 29.684 29.762 -0.052 0.000 1.383 239 H HN -0.028 nan 8.280 nan 0.000 0.508 240 V N 0.879 120.834 119.914 0.068 0.000 2.720 240 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 240 V C 2.545 178.637 176.094 -0.002 0.000 1.082 240 V CA 1.735 64.044 62.300 0.015 0.000 1.101 240 V CB -0.450 31.364 31.823 -0.014 0.000 0.693 240 V HN 0.270 nan 8.190 nan 0.000 0.479 241 R N 0.275 120.766 120.500 -0.015 0.000 2.140 241 R HA -0.053 4.287 4.340 -0.000 0.000 0.213 241 R C 2.348 178.635 176.300 -0.021 0.000 1.059 241 R CA 1.122 57.208 56.100 -0.024 0.000 1.000 241 R CB -0.124 30.153 30.300 -0.038 0.000 0.910 241 R HN 0.490 nan 8.270 nan 0.000 0.455 242 K N 0.123 120.509 120.400 -0.023 0.000 2.007 242 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 242 K C 1.890 178.493 176.600 0.005 0.000 1.047 242 K CA 1.330 57.607 56.287 -0.017 0.000 0.937 242 K CB -0.209 32.274 32.500 -0.028 0.000 0.718 242 K HN 0.182 nan 8.250 nan 0.000 0.438 243 A N 1.276 124.110 122.820 0.023 0.000 1.986 243 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 243 A C 1.968 179.556 177.584 0.007 0.000 1.171 243 A CA 1.345 53.394 52.037 0.021 0.000 0.640 243 A CB -0.429 18.586 19.000 0.024 0.000 0.811 243 A HN 0.391 nan 8.150 nan 0.000 0.451 244 L N 0.281 121.505 121.223 0.002 0.000 2.585 244 L HA 0.058 4.398 4.340 -0.000 0.000 0.226 244 L C 1.550 178.418 176.870 -0.005 0.000 1.113 244 L CA 0.229 55.067 54.840 -0.003 0.000 0.876 244 L CB -0.185 41.870 42.059 -0.006 0.000 1.072 244 L HN 0.505 nan 8.230 nan 0.000 0.468 245 S N 0.000 115.696 115.700 -0.006 0.000 2.498 245 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 245 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 245 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517