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 1h0p_1_A DATA FIRST_RESID 22 DATA SEQUENCE KGPKVTDRVY FDMEIGGKPI GRIVIGLFGK TVPKTATNFI ELAKKPKGEG DATA SEQUENCE YPGSKFHRVI ADFMIQGGDF TRGDGTGGRS IYGEKFADEN FKLKHYGAGW DATA SEQUENCE LSMANAGADT NGSQFFITTV KTPWLDGRHV VFGKILEGMD VVRKIEQTEK DATA SEQUENCE LPGDRPKQDV IIAASGHIAV DTPFSVEREA VV 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.573 176.600 -0.046 0.000 0.988 22 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 22 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 23 G N 3.039 111.812 108.800 -0.045 0.000 2.664 23 G HA2 0.170 4.130 3.960 -0.000 0.000 0.242 23 G HA3 0.170 4.130 3.960 -0.000 0.000 0.242 23 G C -2.450 172.395 174.900 -0.093 0.000 1.225 23 G CA -0.520 44.534 45.100 -0.076 0.000 0.849 23 G HN -0.047 nan 8.290 nan 0.000 0.581 24 P HA 0.159 nan 4.420 nan 0.000 0.271 24 P C -0.631 176.593 177.300 -0.126 0.000 1.218 24 P CA -0.149 62.786 63.100 -0.275 0.000 0.780 24 P CB 0.907 32.170 31.700 -0.729 0.000 0.901 25 K N 1.655 122.049 120.400 -0.009 0.000 2.227 25 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 25 K C -0.359 176.286 176.600 0.076 0.000 1.041 25 K CA -0.854 55.441 56.287 0.013 0.000 0.905 25 K CB 1.090 33.586 32.500 -0.008 0.000 1.068 25 K HN 0.239 nan 8.250 nan 0.000 0.470 26 V N 3.661 123.417 119.914 -0.264 0.000 2.470 26 V HA -0.005 4.115 4.120 -0.000 0.000 0.276 26 V C 1.559 177.393 176.094 -0.433 0.000 1.040 26 V CA 0.363 62.355 62.300 -0.514 0.000 1.008 26 V CB 0.607 31.759 31.823 -1.118 0.000 0.990 26 V HN 0.925 nan 8.190 nan 0.000 0.477 27 T N -0.042 114.393 114.554 -0.199 0.000 2.971 27 T HA 0.288 4.638 4.350 -0.000 0.000 0.252 27 T C 0.110 174.798 174.700 -0.022 0.000 1.022 27 T CA -0.083 61.971 62.100 -0.077 0.000 0.980 27 T CB 0.226 69.090 68.868 -0.005 0.000 1.044 27 T HN 0.622 nan 8.240 nan 0.000 0.501 28 D N -0.170 120.200 120.400 -0.051 0.000 2.655 28 D HA 0.548 5.188 4.640 -0.000 0.000 0.229 28 D C -1.071 175.177 176.300 -0.087 0.000 1.229 28 D CA -0.725 53.286 54.000 0.018 0.000 0.807 28 D CB 1.985 42.907 40.800 0.202 0.000 1.514 28 D HN 0.034 nan 8.370 nan 0.000 0.444 29 R N 0.662 121.056 120.500 -0.177 0.000 2.711 29 R HA 0.831 5.171 4.340 -0.000 0.000 0.284 29 R C -1.266 174.951 176.300 -0.138 0.000 0.968 29 R CA -1.040 54.974 56.100 -0.143 0.000 0.924 29 R CB 2.258 32.497 30.300 -0.102 0.000 1.162 29 R HN 0.153 nan 8.270 nan 0.000 0.465 30 V N 3.071 122.934 119.914 -0.085 0.000 2.735 30 V HA 0.420 4.540 4.120 -0.000 0.000 0.310 30 V C -1.168 174.827 176.094 -0.165 0.000 1.061 30 V CA -0.844 61.384 62.300 -0.120 0.000 0.913 30 V CB 1.714 33.485 31.823 -0.087 0.000 1.005 30 V HN 0.709 nan 8.190 nan 0.000 0.428 31 Y N 2.276 122.492 120.300 -0.139 0.000 2.487 31 Y HA 0.898 5.448 4.550 -0.000 0.000 0.337 31 Y C -1.474 174.452 175.900 0.043 0.000 1.076 31 Y CA -1.783 56.255 58.100 -0.102 0.000 1.115 31 Y CB 1.379 39.829 38.460 -0.016 0.000 1.235 31 Y HN 0.353 nan 8.280 nan 0.000 0.468 32 F N 2.008 122.083 119.950 0.209 0.000 2.507 32 F HA 0.322 4.849 4.527 0.000 0.000 0.328 32 F C -0.778 175.160 175.800 0.230 0.000 1.136 32 F CA -1.831 56.274 58.000 0.174 0.000 0.930 32 F CB 1.591 40.697 39.000 0.178 0.000 1.166 32 F HN 0.555 nan 8.300 nan 0.000 0.436 33 D N 4.766 125.420 120.400 0.423 0.000 2.347 33 D HA 0.287 4.927 4.640 -0.000 0.000 0.235 33 D C 0.055 176.478 176.300 0.203 0.000 1.149 33 D CA -0.026 54.132 54.000 0.263 0.000 0.850 33 D CB 1.342 42.271 40.800 0.216 0.000 1.061 33 D HN 0.177 nan 8.370 nan 0.000 0.487 34 M N 1.654 121.356 119.600 0.169 0.000 2.318 34 M HA 0.340 4.820 4.480 -0.000 0.000 0.347 34 M C 0.211 176.565 176.300 0.089 0.000 1.175 34 M CA -0.388 54.993 55.300 0.136 0.000 1.075 34 M CB 1.348 34.017 32.600 0.115 0.000 1.614 34 M HN 0.186 nan 8.290 nan 0.000 0.456 35 E N 2.292 122.541 120.200 0.081 0.000 2.314 35 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 35 E C -1.219 175.413 176.600 0.054 0.000 0.884 35 E CA -0.585 55.851 56.400 0.059 0.000 0.753 35 E CB 2.925 32.659 29.700 0.056 0.000 1.213 35 E HN 0.546 nan 8.360 nan 0.000 0.432 36 I N 1.470 122.063 120.570 0.039 0.000 2.382 36 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 36 I C 0.850 176.987 176.117 0.032 0.000 1.002 36 I CA -0.327 60.994 61.300 0.036 0.000 1.135 36 I CB 1.558 39.572 38.000 0.023 0.000 1.288 36 I HN 0.873 nan 8.210 nan 0.000 0.448 37 G N 4.441 113.262 108.800 0.035 0.000 2.341 37 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.292 37 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.292 37 G C 0.991 175.908 174.900 0.029 0.000 1.021 37 G CA 0.668 45.787 45.100 0.031 0.000 0.905 37 G HN 1.476 nan 8.290 nan 0.000 0.508 38 G N -1.235 107.584 108.800 0.032 0.000 2.179 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 38 G C 0.343 175.260 174.900 0.028 0.000 0.977 38 G CA 1.273 46.391 45.100 0.030 0.000 0.641 38 G HN 1.336 nan 8.290 nan 0.000 0.533 39 K N 1.227 121.643 120.400 0.027 0.000 2.263 39 K HA 0.514 4.834 4.320 -0.000 0.000 0.272 39 K C -2.572 174.045 176.600 0.028 0.000 1.033 39 K CA -2.247 54.055 56.287 0.025 0.000 0.884 39 K CB 1.415 33.927 32.500 0.020 0.000 1.107 39 K HN -0.022 nan 8.250 nan 0.000 0.460 40 P HA -0.019 nan 4.420 nan 0.000 0.264 40 P C -0.059 177.258 177.300 0.029 0.000 1.193 40 P CA 0.198 63.318 63.100 0.034 0.000 0.763 40 P CB 0.318 32.036 31.700 0.030 0.000 0.810 41 I N 0.090 120.680 120.570 0.033 0.000 4.102 41 I HA 0.578 4.748 4.170 -0.000 0.000 0.325 41 I C 0.554 176.687 176.117 0.027 0.000 1.471 41 I CA -0.315 60.999 61.300 0.024 0.000 1.133 41 I CB 0.190 38.200 38.000 0.017 0.000 1.184 41 I HN 0.493 nan 8.210 nan 0.000 0.451 42 G N 1.931 110.753 108.800 0.038 0.000 2.462 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.685 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.685 42 G C -1.190 173.749 174.900 0.065 0.000 1.295 42 G CA -0.750 44.372 45.100 0.037 0.000 0.941 42 G HN 0.530 nan 8.290 nan 0.000 0.554 43 R N -0.503 120.032 120.500 0.059 0.000 2.460 43 R HA 0.727 5.067 4.340 -0.000 0.000 0.303 43 R C -0.158 176.193 176.300 0.085 0.000 0.968 43 R CA -0.879 55.277 56.100 0.093 0.000 0.889 43 R CB 0.701 31.033 30.300 0.053 0.000 1.123 43 R HN 0.497 nan 8.270 nan 0.000 0.455 44 I N 4.382 125.031 120.570 0.132 0.000 2.359 44 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 44 I C -0.603 175.522 176.117 0.014 0.000 0.987 44 I CA -0.973 60.370 61.300 0.070 0.000 1.225 44 I CB 2.014 40.083 38.000 0.114 0.000 1.366 44 I HN 0.300 nan 8.210 nan 0.000 0.466 45 V N 7.578 127.472 119.914 -0.034 0.000 2.409 45 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 45 V C -0.056 175.958 176.094 -0.134 0.000 1.020 45 V CA -0.443 61.820 62.300 -0.062 0.000 0.848 45 V CB 1.655 33.460 31.823 -0.030 0.000 0.990 45 V HN 0.469 nan 8.190 nan 0.000 0.430 46 I N 3.632 124.085 120.570 -0.196 0.000 2.404 46 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 46 I C 0.845 176.803 176.117 -0.264 0.000 0.992 46 I CA -0.329 60.809 61.300 -0.269 0.000 1.149 46 I CB 1.895 39.696 38.000 -0.332 0.000 1.315 46 I HN 0.697 nan 8.210 nan 0.000 0.446 47 G N 6.897 115.485 108.800 -0.354 0.000 2.338 47 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 47 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 47 G C -0.634 173.846 174.900 -0.700 0.000 1.140 47 G CA -0.492 44.359 45.100 -0.415 0.000 0.860 47 G HN 0.392 nan 8.290 nan 0.000 0.470 48 L N 1.934 122.833 121.223 -0.540 0.000 2.317 48 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 48 L C -0.582 176.025 176.870 -0.438 0.000 1.024 48 L CA -0.759 53.790 54.840 -0.485 0.000 0.810 48 L CB 1.781 43.782 42.059 -0.097 0.000 1.240 48 L HN 0.419 nan 8.230 nan 0.000 0.427 49 F N 1.616 121.556 119.950 -0.016 0.000 2.541 49 F HA 0.221 4.748 4.527 -0.000 0.000 0.351 49 F C 1.498 177.311 175.800 0.022 0.000 1.209 49 F CA -0.835 57.158 58.000 -0.012 0.000 1.277 49 F CB 0.016 39.032 39.000 0.027 0.000 1.632 49 F HN 0.585 nan 8.300 nan 0.000 0.619 50 G N 0.734 109.609 108.800 0.126 0.000 2.534 50 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 50 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 50 G C 1.892 176.839 174.900 0.079 0.000 1.128 50 G CA 0.436 45.589 45.100 0.089 0.000 0.784 50 G HN 0.168 nan 8.290 nan 0.000 0.542 51 K N 0.181 120.632 120.400 0.086 0.000 2.211 51 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 51 K C 2.590 179.226 176.600 0.061 0.000 1.052 51 K CA 0.793 57.114 56.287 0.058 0.000 0.973 51 K CB -0.619 31.906 32.500 0.042 0.000 0.766 51 K HN 0.204 nan 8.250 nan 0.000 0.466 52 T N 0.559 115.170 114.554 0.095 0.000 2.809 52 T HA -0.013 4.337 4.350 -0.000 0.000 0.260 52 T C 0.948 175.697 174.700 0.082 0.000 1.039 52 T CA 1.087 63.233 62.100 0.077 0.000 1.141 52 T CB 0.131 69.048 68.868 0.081 0.000 0.869 52 T HN 0.047 nan 8.240 nan 0.000 0.437 53 V N -0.155 119.834 119.914 0.124 0.000 2.405 53 V HA 0.361 4.481 4.120 -0.000 0.000 0.253 53 V C -2.268 173.878 176.094 0.087 0.000 0.963 53 V CA -1.866 60.495 62.300 0.102 0.000 1.003 53 V CB 0.972 32.883 31.823 0.147 0.000 1.251 53 V HN 0.037 nan 8.190 nan 0.000 0.520 54 P HA -0.184 nan 4.420 nan 0.000 0.216 54 P C 1.466 178.779 177.300 0.022 0.000 1.150 54 P CA 1.570 64.693 63.100 0.038 0.000 0.837 54 P CB 0.584 32.293 31.700 0.016 0.000 0.786 55 K N -0.617 119.780 120.400 -0.005 0.000 2.103 55 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 55 K C 1.930 178.530 176.600 0.000 0.000 1.052 55 K CA 1.471 57.728 56.287 -0.049 0.000 0.945 55 K CB -0.327 32.062 32.500 -0.185 0.000 0.722 55 K HN -0.012 nan 8.250 nan 0.000 0.443 56 T N 0.593 115.175 114.554 0.046 0.000 2.812 56 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 56 T C 1.839 176.474 174.700 -0.108 0.000 1.042 56 T CA 1.078 63.202 62.100 0.040 0.000 1.140 56 T CB -0.176 68.693 68.868 0.002 0.000 0.870 56 T HN 0.366 nan 8.240 nan 0.000 0.445 57 A N 1.427 124.243 122.820 -0.006 0.000 1.902 57 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 57 A C 2.547 180.181 177.584 0.083 0.000 1.181 57 A CA 2.058 54.142 52.037 0.080 0.000 0.623 57 A CB -1.285 17.786 19.000 0.119 0.000 0.818 57 A HN 0.446 nan 8.150 nan 0.000 0.443 58 T N 0.172 114.747 114.554 0.036 0.000 2.746 58 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 58 T C 1.956 176.616 174.700 -0.066 0.000 1.039 58 T CA 1.632 63.729 62.100 -0.005 0.000 1.142 58 T CB -0.472 68.403 68.868 0.012 0.000 0.866 58 T HN 0.669 nan 8.240 nan 0.000 0.444 59 N N 0.702 119.344 118.700 -0.097 0.000 2.036 59 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 59 N C 1.524 176.996 175.510 -0.063 0.000 1.037 59 N CA 1.492 54.412 53.050 -0.216 0.000 0.855 59 N CB -0.512 37.857 38.487 -0.197 0.000 1.033 59 N HN 0.360 nan 8.380 nan 0.000 0.423 60 F N 0.633 120.527 119.950 -0.093 0.000 2.102 60 F HA 0.015 4.541 4.527 -0.000 0.000 0.298 60 F C 2.028 177.854 175.800 0.045 0.000 1.105 60 F CA 1.228 59.262 58.000 0.056 0.000 1.239 60 F CB -0.352 38.712 39.000 0.108 0.000 0.991 60 F HN 0.084 nan 8.300 nan 0.000 0.474 61 I N 0.223 120.863 120.570 0.116 0.000 2.208 61 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 61 I C 2.262 178.279 176.117 -0.166 0.000 1.097 61 I CA 1.365 62.657 61.300 -0.013 0.000 1.363 61 I CB -0.490 37.513 38.000 0.005 0.000 1.051 61 I HN 0.133 nan 8.210 nan 0.000 0.413 62 E N 0.474 120.553 120.200 -0.202 0.000 2.152 62 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 62 E C 2.344 178.741 176.600 -0.339 0.000 0.983 62 E CA 0.960 57.208 56.400 -0.253 0.000 0.818 62 E CB -0.160 29.388 29.700 -0.254 0.000 0.758 62 E HN 0.513 nan 8.360 nan 0.000 0.467 63 L N 0.434 121.385 121.223 -0.454 0.000 2.201 63 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 63 L C 2.388 178.806 176.870 -0.753 0.000 1.105 63 L CA 0.824 55.215 54.840 -0.748 0.000 0.775 63 L CB -0.368 41.033 42.059 -1.096 0.000 0.913 63 L HN 0.037 nan 8.230 nan 0.000 0.440 64 A N -0.077 122.455 122.820 -0.478 0.000 2.066 64 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 64 A C 2.192 179.656 177.584 -0.199 0.000 1.157 64 A CA 1.229 53.150 52.037 -0.192 0.000 0.670 64 A CB -0.151 18.755 19.000 -0.157 0.000 0.804 64 A HN 0.302 nan 8.150 nan 0.000 0.453 65 K N -0.006 120.260 120.400 -0.223 0.000 2.379 65 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 65 K C 0.154 176.648 176.600 -0.177 0.000 1.031 65 K CA 0.113 56.301 56.287 -0.166 0.000 1.037 65 K CB 0.257 32.670 32.500 -0.144 0.000 0.824 65 K HN 0.293 nan 8.250 nan 0.000 0.516 66 K N 2.032 122.282 120.400 -0.250 0.000 2.219 66 K HA 0.123 4.443 4.320 -0.000 0.000 0.258 66 K C -2.370 174.107 176.600 -0.204 0.000 1.008 66 K CA -1.352 54.783 56.287 -0.253 0.000 0.928 66 K CB 0.081 32.357 32.500 -0.374 0.000 0.983 66 K HN -0.052 nan 8.250 nan 0.000 0.484 67 P HA 0.092 nan 4.420 nan 0.000 0.278 67 P C -0.612 176.608 177.300 -0.135 0.000 1.266 67 P CA -0.543 62.486 63.100 -0.119 0.000 0.807 67 P CB 0.636 32.283 31.700 -0.088 0.000 1.094 68 K N 0.001 120.352 120.400 -0.083 0.000 2.469 68 K HA 0.098 4.418 4.320 -0.000 0.000 0.274 68 K C 1.143 177.705 176.600 -0.065 0.000 0.983 68 K CA 1.127 57.375 56.287 -0.065 0.000 0.974 68 K CB -0.706 31.781 32.500 -0.022 0.000 0.913 68 K HN 0.799 nan 8.250 nan 0.000 0.493 69 G N 2.636 111.414 108.800 -0.036 0.000 2.284 69 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 69 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 69 G C 0.795 175.687 174.900 -0.013 0.000 0.997 69 G CA 0.605 45.720 45.100 0.025 0.000 0.621 69 G HN 0.757 nan 8.290 nan 0.000 0.534 70 E N 0.170 120.237 120.200 -0.222 0.000 2.473 70 E HA 0.393 4.742 4.350 -0.000 0.000 0.204 70 E C 1.311 177.324 176.600 -0.979 0.000 0.994 70 E CA 0.837 56.995 56.400 -0.403 0.000 0.945 70 E CB 0.648 30.197 29.700 -0.252 0.000 0.990 70 E HN 0.690 nan 8.360 nan 0.000 0.493 71 G N -0.822 107.414 108.800 -0.940 0.000 2.772 71 G HA2 0.077 4.037 3.960 -0.000 0.000 0.284 71 G HA3 0.077 4.037 3.960 -0.000 0.000 0.284 71 G C -0.465 174.109 174.900 -0.544 0.000 1.217 71 G CA -0.456 44.004 45.100 -1.068 0.000 0.831 71 G HN -0.045 nan 8.290 nan 0.000 0.523 72 Y N 0.889 121.009 120.300 -0.300 0.000 2.314 72 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 72 Y C -1.354 174.437 175.900 -0.181 0.000 1.129 72 Y CA -0.346 57.637 58.100 -0.196 0.000 1.201 72 Y CB -1.510 36.795 38.460 -0.258 0.000 0.999 72 Y HN 0.085 nan 8.280 nan 0.000 0.541 73 P HA 0.137 nan 4.420 nan 0.000 0.264 73 P C 0.993 178.290 177.300 -0.004 0.000 1.193 73 P CA 2.033 65.122 63.100 -0.018 0.000 0.763 73 P CB 0.570 32.252 31.700 -0.030 0.000 0.810 74 G N 1.952 110.759 108.800 0.011 0.000 2.241 74 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 74 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 74 G C 0.459 175.383 174.900 0.039 0.000 0.998 74 G CA 0.335 45.451 45.100 0.026 0.000 0.621 74 G HN 0.792 nan 8.290 nan 0.000 0.519 75 S N 0.301 116.027 115.700 0.043 0.000 2.645 75 S HA 0.686 5.156 4.470 -0.000 0.000 0.266 75 S C 0.136 174.742 174.600 0.009 0.000 1.258 75 S CA 0.515 58.750 58.200 0.058 0.000 0.990 75 S CB 1.719 64.997 63.200 0.129 0.000 0.967 75 S HN 1.189 nan 8.310 nan 0.000 0.556 76 K N -0.515 119.892 120.400 0.012 0.000 2.352 76 K HA 0.532 4.852 4.320 -0.000 0.000 0.240 76 K C -1.590 174.984 176.600 -0.043 0.000 1.017 76 K CA -0.946 55.365 56.287 0.039 0.000 0.851 76 K CB 0.685 33.239 32.500 0.091 0.000 1.261 76 K HN 0.468 nan 8.250 nan 0.000 0.451 77 F N 3.325 123.262 119.950 -0.021 0.000 2.423 77 F HA 0.126 4.653 4.527 -0.000 0.000 0.356 77 F C 1.574 177.326 175.800 -0.081 0.000 1.170 77 F CA -0.302 57.641 58.000 -0.095 0.000 1.163 77 F CB 0.289 39.231 39.000 -0.095 0.000 1.318 77 F HN 0.656 nan 8.300 nan 0.000 0.569 78 H N 1.960 121.040 119.070 0.017 0.000 2.535 78 H HA 0.136 4.692 4.556 -0.000 0.000 0.273 78 H C 0.452 175.798 175.328 0.030 0.000 0.983 78 H CA 0.113 56.172 56.048 0.018 0.000 1.238 78 H CB 0.351 30.102 29.762 -0.018 0.000 1.412 78 H HN 0.458 nan 8.280 nan 0.000 0.562 79 R N 1.110 121.326 120.500 -0.474 0.000 2.483 79 R HA 0.482 4.822 4.340 -0.000 0.000 0.303 79 R C -2.048 174.164 176.300 -0.146 0.000 0.987 79 R CA -0.505 55.431 56.100 -0.272 0.000 0.881 79 R CB 1.852 31.928 30.300 -0.372 0.000 1.177 79 R HN 0.008 nan 8.270 nan 0.000 0.451 80 V N 6.903 126.786 119.914 -0.050 0.000 2.525 80 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 80 V C -0.401 175.698 176.094 0.007 0.000 1.034 80 V CA -0.609 61.677 62.300 -0.024 0.000 0.863 80 V CB 1.885 33.702 31.823 -0.010 0.000 0.999 80 V HN 0.702 nan 8.190 nan 0.000 0.423 81 I N 4.231 124.815 120.570 0.023 0.000 2.448 81 I HA 0.588 4.758 4.170 -0.000 0.000 0.281 81 I C 0.625 176.814 176.117 0.120 0.000 1.027 81 I CA -0.613 60.747 61.300 0.100 0.000 1.111 81 I CB 1.813 39.949 38.000 0.225 0.000 1.236 81 I HN 0.677 nan 8.210 nan 0.000 0.452 82 A N 4.371 127.245 122.820 0.089 0.000 2.498 82 A HA 0.205 4.524 4.320 -0.000 0.000 0.239 82 A C 0.531 178.191 177.584 0.127 0.000 1.068 82 A CA 0.246 52.334 52.037 0.084 0.000 0.766 82 A CB -0.029 19.004 19.000 0.055 0.000 1.003 82 A HN 0.887 nan 8.150 nan 0.000 0.497 83 D N -0.613 119.867 120.400 0.134 0.000 2.907 83 D HA -0.180 4.460 4.640 -0.000 0.000 0.226 83 D C -0.217 176.258 176.300 0.291 0.000 1.141 83 D CA 1.926 56.025 54.000 0.164 0.000 0.779 83 D CB -1.309 39.560 40.800 0.115 0.000 1.095 83 D HN 0.631 nan 8.370 nan 0.000 0.430 84 F N -0.480 119.522 119.950 0.087 0.000 1.837 84 F HA 0.439 4.965 4.527 -0.000 0.000 0.229 84 F C -0.640 175.214 175.800 0.091 0.000 1.246 84 F CA 1.069 59.137 58.000 0.113 0.000 1.302 84 F CB 0.025 39.086 39.000 0.101 0.000 1.918 84 F HN -0.050 nan 8.300 nan 0.000 0.224 85 M N 1.566 121.057 119.600 -0.181 0.000 2.895 85 M HA 0.501 4.981 4.480 -0.000 0.000 0.271 85 M C -1.806 174.405 176.300 -0.149 0.000 1.174 85 M CA -0.811 54.332 55.300 -0.261 0.000 0.816 85 M CB 2.152 34.356 32.600 -0.660 0.000 1.647 85 M HN 0.238 nan 8.290 nan 0.000 0.506 86 I N -0.850 119.706 120.570 -0.023 0.000 2.509 86 I HA 0.824 4.994 4.170 -0.000 0.000 0.293 86 I C -1.342 174.878 176.117 0.172 0.000 1.020 86 I CA -0.545 60.775 61.300 0.033 0.000 1.088 86 I CB 2.037 40.002 38.000 -0.058 0.000 1.267 86 I HN 0.965 nan 8.210 nan 0.000 0.430 87 Q N 4.260 124.102 119.800 0.070 0.000 2.356 87 Q HA 0.786 5.126 4.340 -0.000 0.000 0.270 87 Q C -1.081 174.624 176.000 -0.491 0.000 1.058 87 Q CA -0.619 55.079 55.803 -0.174 0.000 0.802 87 Q CB 2.515 31.096 28.738 -0.262 0.000 1.303 87 Q HN 1.092 nan 8.270 nan 0.000 0.444 88 G N -0.012 108.218 108.800 -0.951 0.000 2.846 88 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 88 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 88 G C 0.194 174.634 174.900 -0.766 0.000 1.242 88 G CA -0.153 44.347 45.100 -1.000 0.000 0.800 88 G HN 1.269 nan 8.290 nan 0.000 0.538 89 G N -0.669 107.895 108.800 -0.393 0.000 2.176 89 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.253 89 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.253 89 G C 0.227 175.297 174.900 0.283 0.000 0.979 89 G CA 0.773 46.015 45.100 0.235 0.000 0.641 89 G HN 0.911 nan 8.290 nan 0.000 0.530 90 D N 0.923 121.372 120.400 0.081 0.000 2.517 90 D HA 0.384 5.024 4.640 -0.000 0.000 0.220 90 D C 1.551 177.836 176.300 -0.025 0.000 1.158 90 D CA -0.802 53.161 54.000 -0.063 0.000 0.992 90 D CB -0.837 39.828 40.800 -0.225 0.000 1.058 90 D HN 0.388 nan 8.370 nan 0.000 0.516 91 F N 0.750 120.731 119.950 0.051 0.000 2.811 91 F HA 0.115 4.642 4.527 0.000 0.000 0.301 91 F C 1.599 177.398 175.800 -0.002 0.000 1.151 91 F CA 0.488 58.504 58.000 0.027 0.000 1.412 91 F CB -0.458 38.563 39.000 0.034 0.000 1.113 91 F HN 0.130 nan 8.300 nan 0.000 0.579 92 T N -3.194 111.187 114.554 -0.289 0.000 3.000 92 T HA 0.281 4.631 4.350 -0.000 0.000 0.248 92 T C 1.611 176.251 174.700 -0.100 0.000 1.034 92 T CA -0.168 61.839 62.100 -0.155 0.000 1.060 92 T CB 0.015 68.738 68.868 -0.243 0.000 0.983 92 T HN 0.294 nan 8.240 nan 0.000 0.482 93 R N 0.531 120.950 120.500 -0.134 0.000 2.487 93 R HA 0.381 4.720 4.340 -0.000 0.000 0.272 93 R C 1.733 177.965 176.300 -0.113 0.000 0.928 93 R CA 0.490 56.526 56.100 -0.107 0.000 1.077 93 R CB 0.413 30.641 30.300 -0.120 0.000 1.265 93 R HN 0.504 nan 8.270 nan 0.000 0.537 94 G N 3.182 111.905 108.800 -0.128 0.000 2.200 94 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 94 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 94 G C 0.275 175.041 174.900 -0.222 0.000 0.993 94 G CA 1.328 46.358 45.100 -0.117 0.000 0.701 94 G HN 0.544 nan 8.290 nan 0.000 0.524 95 D N -2.369 117.818 120.400 -0.356 0.000 2.538 95 D HA 0.400 5.040 4.640 -0.000 0.000 0.241 95 D C 1.505 177.468 176.300 -0.562 0.000 1.297 95 D CA 0.827 54.605 54.000 -0.370 0.000 0.804 95 D CB -0.364 40.351 40.800 -0.141 0.000 1.122 95 D HN 1.435 nan 8.370 nan 0.000 0.519 96 G N 0.405 108.740 108.800 -0.776 0.000 2.218 96 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 96 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 96 G C 1.110 175.916 174.900 -0.157 0.000 0.994 96 G CA 0.624 45.480 45.100 -0.406 0.000 0.637 96 G HN 0.647 nan 8.290 nan 0.000 0.505 97 T N -1.416 113.041 114.554 -0.161 0.000 3.040 97 T HA 0.573 4.923 4.350 -0.000 0.000 0.250 97 T C 1.373 176.014 174.700 -0.099 0.000 1.058 97 T CA 1.278 63.323 62.100 -0.092 0.000 0.988 97 T CB 0.968 69.792 68.868 -0.072 0.000 0.993 97 T HN 1.321 nan 8.240 nan 0.000 0.519 98 G N -0.120 108.592 108.800 -0.147 0.000 3.008 98 G HA2 0.654 4.614 3.960 -0.000 0.000 0.181 98 G HA3 0.654 4.614 3.960 -0.000 0.000 0.181 98 G C 0.211 174.979 174.900 -0.221 0.000 1.309 98 G CA -0.485 44.510 45.100 -0.176 0.000 1.009 98 G HN 1.117 nan 8.290 nan 0.000 0.584 99 G N -1.265 107.296 108.800 -0.399 0.000 2.690 99 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 99 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 99 G C -0.470 174.230 174.900 -0.334 0.000 1.277 99 G CA 0.245 45.021 45.100 -0.539 0.000 0.799 99 G HN 1.633 nan 8.290 nan 0.000 0.613 100 R N -1.163 119.181 120.500 -0.260 0.000 2.709 100 R HA 0.767 5.107 4.340 -0.000 0.000 0.270 100 R C -0.046 176.365 176.300 0.185 0.000 1.038 100 R CA -0.201 55.911 56.100 0.020 0.000 0.872 100 R CB 0.801 31.108 30.300 0.013 0.000 1.259 100 R HN 1.875 nan 8.270 nan 0.000 0.473 101 S N 0.973 116.785 115.700 0.186 0.000 2.730 101 S HA 0.292 4.762 4.470 -0.000 0.000 0.284 101 S C 1.450 176.007 174.600 -0.072 0.000 1.153 101 S CA -0.614 57.660 58.200 0.124 0.000 0.995 101 S CB 0.685 64.079 63.200 0.323 0.000 1.058 101 S HN 0.772 nan 8.310 nan 0.000 0.552 102 I N -1.825 118.521 120.570 -0.373 0.000 3.176 102 I HA 0.086 4.256 4.170 -0.000 0.000 0.275 102 I C 0.449 176.302 176.117 -0.440 0.000 1.298 102 I CA 0.770 61.795 61.300 -0.457 0.000 1.445 102 I CB -0.534 37.096 38.000 -0.616 0.000 1.075 102 I HN 0.568 nan 8.210 nan 0.000 0.482 103 Y N 2.275 122.527 120.300 -0.079 0.000 2.485 103 Y HA 0.614 5.164 4.550 -0.000 0.000 0.260 103 Y C 1.291 177.196 175.900 0.008 0.000 1.173 103 Y CA -0.320 57.738 58.100 -0.069 0.000 1.252 103 Y CB -0.131 38.243 38.460 -0.143 0.000 1.123 103 Y HN 0.373 nan 8.280 nan 0.000 0.524 104 G N -0.222 108.653 108.800 0.124 0.000 2.353 104 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.615 104 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.615 104 G C 0.345 175.325 174.900 0.133 0.000 1.280 104 G CA -0.286 44.885 45.100 0.118 0.000 1.000 104 G HN 0.052 nan 8.290 nan 0.000 0.516 105 E N -0.331 119.932 120.200 0.104 0.000 2.058 105 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 105 E C 0.494 177.174 176.600 0.134 0.000 0.997 105 E CA 1.152 57.606 56.400 0.090 0.000 0.801 105 E CB -0.049 29.683 29.700 0.053 0.000 0.746 105 E HN 0.236 nan 8.360 nan 0.000 0.450 106 K N -0.570 119.927 120.400 0.161 0.000 2.435 106 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 106 K C -0.623 176.151 176.600 0.290 0.000 0.954 106 K CA -0.741 55.647 56.287 0.167 0.000 0.820 106 K CB 1.533 34.078 32.500 0.073 0.000 1.292 106 K HN 0.002 nan 8.250 nan 0.000 0.436 107 F N -1.332 118.676 119.950 0.098 0.000 2.643 107 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 107 F C -0.427 175.393 175.800 0.032 0.000 1.096 107 F CA -1.536 56.505 58.000 0.069 0.000 0.953 107 F CB 0.796 39.866 39.000 0.117 0.000 1.345 107 F HN 0.453 nan 8.300 nan 0.000 0.468 108 A N 0.844 123.740 122.820 0.127 0.000 2.366 108 A HA 0.295 4.615 4.320 -0.000 0.000 0.249 108 A C -0.380 177.159 177.584 -0.075 0.000 1.084 108 A CA -0.455 51.583 52.037 0.002 0.000 0.794 108 A CB -0.156 18.865 19.000 0.036 0.000 1.034 108 A HN 0.742 nan 8.150 nan 0.000 0.491 109 D N 1.058 121.394 120.400 -0.106 0.000 2.412 109 D HA 0.005 4.645 4.640 -0.000 0.000 0.257 109 D C 1.067 177.246 176.300 -0.202 0.000 1.217 109 D CA 0.532 54.415 54.000 -0.195 0.000 0.897 109 D CB 0.973 41.688 40.800 -0.143 0.000 1.132 109 D HN 0.791 nan 8.370 nan 0.000 0.493 110 E N 2.814 122.907 120.200 -0.180 0.000 2.046 110 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 110 E C 0.046 176.538 176.600 -0.180 0.000 0.982 110 E CA 0.870 57.209 56.400 -0.102 0.000 0.800 110 E CB 0.342 30.036 29.700 -0.011 0.000 0.756 110 E HN 0.635 nan 8.360 nan 0.000 0.449 111 N N -2.692 115.811 118.700 -0.328 0.000 3.227 111 N HA 0.134 4.874 4.740 -0.000 0.000 0.241 111 N C -1.451 173.734 175.510 -0.541 0.000 1.480 111 N CA -0.693 52.179 53.050 -0.297 0.000 0.886 111 N CB 0.107 38.537 38.487 -0.094 0.000 1.406 111 N HN -0.051 nan 8.380 nan 0.000 0.514 112 F N -0.042 119.927 119.950 0.030 0.000 2.879 112 F HA 0.501 5.028 4.527 -0.000 0.000 0.354 112 F C 1.353 177.155 175.800 0.003 0.000 1.291 112 F CA -0.672 57.341 58.000 0.021 0.000 1.238 112 F CB 0.643 39.655 39.000 0.020 0.000 1.005 112 F HN 0.441 nan 8.300 nan 0.000 0.508 113 K N 0.236 120.688 120.400 0.087 0.000 2.063 113 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 113 K C 0.537 177.166 176.600 0.048 0.000 1.048 113 K CA 1.096 57.419 56.287 0.060 0.000 0.928 113 K CB 0.138 32.655 32.500 0.029 0.000 0.713 113 K HN 0.293 nan 8.250 nan 0.000 0.442 114 L N 1.170 122.410 121.223 0.028 0.000 2.334 114 L HA 0.263 4.602 4.340 -0.000 0.000 0.275 114 L C 0.014 176.729 176.870 -0.258 0.000 1.036 114 L CA -0.772 54.043 54.840 -0.041 0.000 0.807 114 L CB 1.554 43.626 42.059 0.021 0.000 1.231 114 L HN -0.047 nan 8.230 nan 0.000 0.438 115 K N -0.185 119.772 120.400 -0.739 0.000 2.210 115 K HA 0.392 4.712 4.320 -0.000 0.000 0.236 115 K C -0.868 174.967 176.600 -1.276 0.000 1.016 115 K CA -0.944 54.779 56.287 -0.940 0.000 0.913 115 K CB 0.829 32.747 32.500 -0.971 0.000 1.141 115 K HN 0.435 nan 8.250 nan 0.000 0.462 116 H N 1.381 120.025 119.070 -0.709 0.000 2.923 116 H HA 0.064 4.620 4.556 -0.000 0.000 0.251 116 H C -0.046 174.914 175.328 -0.614 0.000 1.741 116 H CA 0.009 55.746 56.048 -0.517 0.000 1.387 116 H CB -0.554 29.057 29.762 -0.251 0.000 1.740 116 H HN 0.520 nan 8.280 nan 0.000 0.544 117 Y N 0.872 120.732 120.300 -0.733 0.000 2.403 117 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 117 Y C 1.793 177.534 175.900 -0.265 0.000 1.143 117 Y CA 0.985 58.730 58.100 -0.591 0.000 1.257 117 Y CB 0.356 38.281 38.460 -0.892 0.000 0.984 117 Y HN 0.661 nan 8.280 nan 0.000 0.550 118 G N -1.927 106.861 108.800 -0.019 0.000 2.321 118 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 118 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 118 G C -1.401 173.683 174.900 0.308 0.000 1.287 118 G CA -0.703 44.501 45.100 0.172 0.000 0.846 118 G HN 0.197 nan 8.290 nan 0.000 0.508 119 A N -1.083 121.893 122.820 0.260 0.000 2.561 119 A HA 0.546 4.866 4.320 -0.000 0.000 0.234 119 A C 1.651 179.418 177.584 0.306 0.000 1.055 119 A CA 1.955 54.139 52.037 0.243 0.000 0.756 119 A CB -0.379 18.718 19.000 0.162 0.000 0.986 119 A HN 2.855 nan 8.150 nan 0.000 0.505 120 G N 0.065 108.992 108.800 0.211 0.000 2.131 120 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.223 120 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.223 120 G C -0.326 174.508 174.900 -0.110 0.000 0.990 120 G CA 0.186 45.314 45.100 0.046 0.000 0.671 120 G HN 0.784 nan 8.290 nan 0.000 0.521 121 W N -0.285 121.011 121.300 -0.006 0.000 2.512 121 W HA 0.771 5.430 4.660 -0.000 0.000 0.335 121 W C 0.187 176.576 176.519 -0.216 0.000 1.088 121 W CA -1.099 56.199 57.345 -0.080 0.000 1.236 121 W CB 1.063 30.505 29.460 -0.030 0.000 1.307 121 W HN -0.070 nan 8.180 nan 0.000 0.567 122 L N 3.353 124.426 121.223 -0.251 0.000 2.282 122 L HA 0.520 4.859 4.340 -0.000 0.000 0.288 122 L C 0.021 176.438 176.870 -0.756 0.000 1.033 122 L CA -0.094 54.374 54.840 -0.621 0.000 0.807 122 L CB 0.920 42.302 42.059 -1.128 0.000 1.209 122 L HN 0.503 nan 8.230 nan 0.000 0.423 123 S N 4.478 119.778 115.700 -0.668 0.000 2.556 123 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 123 S C -0.665 173.945 174.600 0.017 0.000 1.135 123 S CA -0.764 57.234 58.200 -0.337 0.000 0.858 123 S CB 1.529 64.425 63.200 -0.507 0.000 1.114 123 S HN 0.430 nan 8.310 nan 0.000 0.468 124 M N 3.296 123.150 119.600 0.423 0.000 2.185 124 M HA 0.392 4.872 4.480 -0.000 0.000 0.357 124 M C 0.646 177.316 176.300 0.617 0.000 1.260 124 M CA -0.258 55.324 55.300 0.471 0.000 1.124 124 M CB 0.320 33.084 32.600 0.273 0.000 1.600 124 M HN 0.828 nan 8.290 nan 0.000 0.467 125 A N 4.697 127.873 122.820 0.593 0.000 2.386 125 A HA 0.537 4.857 4.320 -0.000 0.000 0.248 125 A C 0.191 178.026 177.584 0.418 0.000 1.082 125 A CA -0.262 52.115 52.037 0.567 0.000 0.789 125 A CB 0.060 19.285 19.000 0.374 0.000 1.025 125 A HN 0.980 nan 8.150 nan 0.000 0.490 126 N N -1.812 117.123 118.700 0.391 0.000 3.020 126 N HA 0.554 5.294 4.740 -0.000 0.000 0.248 126 N C -0.817 174.787 175.510 0.156 0.000 1.480 126 N CA -0.092 53.072 53.050 0.191 0.000 0.874 126 N CB 1.196 39.733 38.487 0.083 0.000 1.433 126 N HN 0.696 nan 8.380 nan 0.000 0.530 127 A N -0.565 122.304 122.820 0.082 0.000 2.965 127 A HA 0.791 5.111 4.320 -0.000 0.000 0.304 127 A C 0.775 178.382 177.584 0.038 0.000 1.214 127 A CA 0.203 52.280 52.037 0.066 0.000 0.977 127 A CB -1.447 17.583 19.000 0.050 0.000 1.127 127 A HN 1.694 nan 8.150 nan 0.000 0.572 128 G N -0.775 108.036 108.800 0.019 0.000 2.525 128 G HA2 0.451 4.411 3.960 -0.000 0.000 0.685 128 G HA3 0.451 4.411 3.960 -0.000 0.000 0.685 128 G C 0.123 175.019 174.900 -0.007 0.000 1.290 128 G CA -0.400 44.699 45.100 -0.001 0.000 0.915 128 G HN 1.773 nan 8.290 nan 0.000 0.548 129 A N 0.042 122.865 122.820 0.004 0.000 2.584 129 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 129 A C 1.086 178.679 177.584 0.014 0.000 1.043 129 A CA 1.715 53.768 52.037 0.027 0.000 0.756 129 A CB -0.260 18.761 19.000 0.035 0.000 0.963 129 A HN 1.954 nan 8.150 nan 0.000 0.511 130 D N 0.716 121.121 120.400 0.008 0.000 2.699 130 D HA -0.132 4.508 4.640 -0.000 0.000 0.239 130 D C 0.548 176.818 176.300 -0.049 0.000 1.136 130 D CA 1.917 55.899 54.000 -0.030 0.000 0.668 130 D CB -1.742 39.060 40.800 0.002 0.000 1.060 130 D HN 1.037 nan 8.370 nan 0.000 0.429 131 T N -2.942 111.570 114.554 -0.070 0.000 3.533 131 T HA 0.150 4.500 4.350 -0.000 0.000 0.275 131 T C 0.232 174.874 174.700 -0.097 0.000 1.000 131 T CA -0.777 61.291 62.100 -0.054 0.000 1.015 131 T CB 0.245 69.109 68.868 -0.006 0.000 1.153 131 T HN -0.014 nan 8.240 nan 0.000 0.504 132 N N 1.212 119.741 118.700 -0.284 0.000 2.513 132 N HA 0.395 5.135 4.740 -0.000 0.000 0.268 132 N C 0.743 176.151 175.510 -0.171 0.000 1.180 132 N CA 0.318 53.129 53.050 -0.398 0.000 0.948 132 N CB 1.736 39.539 38.487 -1.139 0.000 1.083 132 N HN 0.601 nan 8.380 nan 0.000 0.455 133 G N 0.423 109.260 108.800 0.061 0.000 2.851 133 G HA2 0.059 4.019 3.960 -0.000 0.000 0.208 133 G HA3 0.059 4.019 3.960 -0.000 0.000 0.208 133 G C 0.686 175.778 174.900 0.320 0.000 1.894 133 G CA 0.044 45.259 45.100 0.192 0.000 0.732 133 G HN 0.528 nan 8.290 nan 0.000 0.802 134 S N -0.926 114.955 115.700 0.302 0.000 2.549 134 S HA 0.270 4.740 4.470 -0.000 0.000 0.225 134 S C 0.754 175.732 174.600 0.629 0.000 1.039 134 S CA -0.130 58.363 58.200 0.488 0.000 0.942 134 S CB 0.151 63.676 63.200 0.542 0.000 0.881 134 S HN 0.398 nan 8.310 nan 0.000 0.503 135 Q N 1.240 121.285 119.800 0.408 0.000 2.352 135 Q HA 0.517 4.857 4.340 -0.000 0.000 0.260 135 Q C -0.826 175.461 176.000 0.479 0.000 0.976 135 Q CA -0.101 55.912 55.803 0.350 0.000 0.881 135 Q CB 0.568 29.429 28.738 0.206 0.000 1.235 135 Q HN 0.645 nan 8.270 nan 0.000 0.419 136 F N -0.150 119.988 119.950 0.313 0.000 2.685 136 F HA 0.774 5.301 4.527 0.000 0.000 0.315 136 F C -1.381 174.619 175.800 0.333 0.000 1.126 136 F CA -1.725 56.481 58.000 0.344 0.000 0.950 136 F CB 1.004 40.250 39.000 0.410 0.000 1.360 136 F HN 0.413 nan 8.300 nan 0.000 0.469 137 F N -0.337 119.759 119.950 0.245 0.000 2.613 137 F HA 0.853 5.380 4.527 0.000 0.000 0.314 137 F C -1.722 174.212 175.800 0.223 0.000 1.075 137 F CA -2.006 56.047 58.000 0.088 0.000 0.945 137 F CB 1.491 40.439 39.000 -0.087 0.000 1.310 137 F HN 0.475 nan 8.300 nan 0.000 0.467 138 I N 2.362 123.141 120.570 0.348 0.000 2.362 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C 0.029 176.283 176.117 0.227 0.000 0.994 138 I CA -0.788 60.638 61.300 0.209 0.000 1.158 138 I CB 2.091 40.224 38.000 0.222 0.000 1.315 138 I HN 0.860 nan 8.210 nan 0.000 0.451 139 T N 0.673 115.368 114.554 0.235 0.000 2.898 139 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 139 T C 0.920 175.718 174.700 0.163 0.000 1.049 139 T CA -0.206 62.031 62.100 0.229 0.000 1.095 139 T CB 1.192 70.228 68.868 0.281 0.000 0.976 139 T HN 0.774 nan 8.240 nan 0.000 0.539 140 T N -2.009 112.631 114.554 0.142 0.000 3.040 140 T HA 0.442 4.792 4.350 -0.000 0.000 0.266 140 T C 0.476 175.268 174.700 0.154 0.000 1.005 140 T CA 0.128 62.306 62.100 0.129 0.000 0.906 140 T CB -0.543 68.383 68.868 0.095 0.000 1.082 140 T HN 1.101 nan 8.240 nan 0.000 0.531 141 V N -2.768 117.258 119.914 0.187 0.000 3.202 141 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 141 V C -0.956 175.235 176.094 0.161 0.000 1.283 141 V CA -1.761 60.649 62.300 0.184 0.000 1.065 141 V CB 1.874 33.830 31.823 0.222 0.000 1.079 141 V HN 0.188 nan 8.190 nan 0.000 0.448 142 K N 0.995 121.473 120.400 0.129 0.000 2.350 142 K HA 0.535 4.855 4.320 -0.000 0.000 0.279 142 K C -0.115 176.447 176.600 -0.062 0.000 1.027 142 K CA 0.565 56.885 56.287 0.054 0.000 0.969 142 K CB 0.988 33.523 32.500 0.058 0.000 0.954 142 K HN 1.152 nan 8.250 nan 0.000 0.474 143 T N 2.214 116.597 114.554 -0.284 0.000 3.410 143 T HA 0.273 4.623 4.350 -0.000 0.000 0.328 143 T C -2.258 171.899 174.700 -0.906 0.000 1.567 143 T CA -1.645 59.858 62.100 -0.995 0.000 1.626 143 T CB 1.060 69.326 68.868 -1.004 0.000 0.939 143 T HN 0.396 nan 8.240 nan 0.000 0.656 144 P HA -0.044 nan 4.420 nan 0.000 0.220 144 P C 1.232 178.474 177.300 -0.096 0.000 1.148 144 P CA 0.827 63.840 63.100 -0.145 0.000 0.803 144 P CB -0.274 31.453 31.700 0.046 0.000 0.782 145 W N -0.681 120.597 121.300 -0.038 0.000 2.611 145 W HA 0.073 4.733 4.660 -0.000 0.000 0.251 145 W C 1.148 177.653 176.519 -0.023 0.000 1.265 145 W CA 0.245 57.565 57.345 -0.041 0.000 1.295 145 W CB -1.603 27.818 29.460 -0.065 0.000 1.129 145 W HN -0.168 nan 8.180 nan 0.000 0.630 146 L N 0.871 121.813 121.223 -0.467 0.000 2.567 146 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 146 L C 0.311 177.180 176.870 -0.003 0.000 1.119 146 L CA -0.032 54.643 54.840 -0.274 0.000 0.871 146 L CB -0.724 40.881 42.059 -0.757 0.000 1.036 146 L HN -0.218 nan 8.230 nan 0.000 0.459 147 D N 1.170 121.568 120.400 -0.003 0.000 2.458 147 D HA 0.233 4.873 4.640 -0.000 0.000 0.243 147 D C 1.283 177.559 176.300 -0.040 0.000 1.146 147 D CA 1.321 55.376 54.000 0.093 0.000 0.877 147 D CB 1.236 42.035 40.800 -0.002 0.000 1.176 147 D HN 0.267 nan 8.370 nan 0.000 0.461 148 G N 2.758 111.485 108.800 -0.123 0.000 2.205 148 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 148 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 148 G C 1.166 175.359 174.900 -1.177 0.000 0.980 148 G CA 0.424 45.112 45.100 -0.688 0.000 0.632 148 G HN 0.546 nan 8.290 nan 0.000 0.533 149 R N -0.773 119.467 120.500 -0.434 0.000 2.287 149 R HA 0.249 4.589 4.340 -0.000 0.000 0.197 149 R C 0.259 176.510 176.300 -0.082 0.000 0.900 149 R CA 0.146 56.077 56.100 -0.281 0.000 1.052 149 R CB 0.452 30.698 30.300 -0.090 0.000 1.117 149 R HN 0.514 nan 8.270 nan 0.000 0.568 150 H N 0.403 119.741 119.070 0.447 0.000 2.529 150 H HA 0.257 4.813 4.556 -0.000 0.000 0.348 150 H C -0.797 174.874 175.328 0.570 0.000 1.079 150 H CA -0.795 55.586 56.048 0.554 0.000 1.198 150 H CB 2.631 32.761 29.762 0.615 0.000 1.521 150 H HN -0.198 nan 8.280 nan 0.000 0.514 151 V N 4.436 124.612 119.914 0.438 0.000 2.439 151 V HA 0.004 4.124 4.120 -0.000 0.000 0.271 151 V C 0.582 176.837 176.094 0.268 0.000 1.040 151 V CA -0.375 62.040 62.300 0.192 0.000 1.002 151 V CB 0.756 32.557 31.823 -0.036 0.000 1.000 151 V HN 0.415 nan 8.190 nan 0.000 0.477 152 V N 7.139 127.137 119.914 0.141 0.000 2.498 152 V HA 0.301 4.421 4.120 -0.000 0.000 0.279 152 V C 0.452 176.714 176.094 0.280 0.000 1.048 152 V CA 0.148 62.481 62.300 0.056 0.000 0.967 152 V CB 0.800 32.516 31.823 -0.179 0.000 0.988 152 V HN 0.949 nan 8.190 nan 0.000 0.473 153 F N 1.676 121.691 119.950 0.108 0.000 2.974 153 F HA 0.781 5.308 4.527 -0.000 0.000 0.357 153 F C 0.379 176.136 175.800 -0.072 0.000 1.114 153 F CA -0.052 58.024 58.000 0.127 0.000 1.099 153 F CB 0.029 39.023 39.000 -0.010 0.000 1.205 153 F HN 0.569 nan 8.300 nan 0.000 0.535 154 G N 0.708 109.150 108.800 -0.597 0.000 2.600 154 G HA2 0.527 4.487 3.960 -0.000 0.000 0.293 154 G HA3 0.527 4.487 3.960 -0.000 0.000 0.293 154 G C -2.312 172.120 174.900 -0.779 0.000 1.408 154 G CA -1.041 43.439 45.100 -1.033 0.000 0.782 154 G HN 0.244 nan 8.290 nan 0.000 0.482 155 K N 0.109 119.957 120.400 -0.921 0.000 2.501 155 K HA 0.485 4.805 4.320 -0.000 0.000 0.252 155 K C -0.649 175.600 176.600 -0.585 0.000 0.934 155 K CA -0.876 54.861 56.287 -0.916 0.000 0.797 155 K CB 1.878 33.719 32.500 -1.098 0.000 1.270 155 K HN 0.303 nan 8.250 nan 0.000 0.431 156 I N 5.950 126.246 120.570 -0.456 0.000 2.618 156 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 156 I C 1.207 177.198 176.117 -0.210 0.000 1.146 156 I CA 0.490 61.628 61.300 -0.269 0.000 1.425 156 I CB 0.469 38.368 38.000 -0.169 0.000 1.383 156 I HN 0.772 nan 8.210 nan 0.000 0.562 157 L N 5.084 126.218 121.223 -0.149 0.000 2.362 157 L HA 0.196 4.536 4.340 -0.000 0.000 0.204 157 L C 0.414 177.249 176.870 -0.058 0.000 1.060 157 L CA 0.450 55.242 54.840 -0.081 0.000 0.827 157 L CB 0.175 42.212 42.059 -0.037 0.000 1.027 157 L HN 0.592 nan 8.230 nan 0.000 0.474 158 E N -1.124 119.041 120.200 -0.057 0.000 2.367 158 E HA 0.503 4.853 4.350 -0.000 0.000 0.273 158 E C -0.179 176.403 176.600 -0.030 0.000 0.903 158 E CA -0.160 56.216 56.400 -0.039 0.000 0.764 158 E CB 2.075 31.755 29.700 -0.034 0.000 1.252 158 E HN 0.114 nan 8.360 nan 0.000 0.446 159 G N 1.314 110.102 108.800 -0.019 0.000 2.132 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.228 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.228 159 G C 0.625 175.519 174.900 -0.009 0.000 1.000 159 G CA 0.431 45.527 45.100 -0.007 0.000 0.693 159 G HN 0.487 nan 8.290 nan 0.000 0.515 160 M N 1.616 121.207 119.600 -0.015 0.000 2.279 160 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 160 M C 2.255 178.552 176.300 -0.004 0.000 1.062 160 M CA 2.530 57.824 55.300 -0.010 0.000 1.099 160 M CB -0.272 32.325 32.600 -0.005 0.000 1.394 160 M HN 0.432 nan 8.290 nan 0.000 0.426 161 D N -1.073 119.325 120.400 -0.003 0.000 2.219 161 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 161 D C 1.750 178.046 176.300 -0.007 0.000 0.970 161 D CA 1.364 55.363 54.000 -0.002 0.000 0.851 161 D CB -0.943 39.857 40.800 -0.000 0.000 0.943 161 D HN 0.350 nan 8.370 nan 0.000 0.488 162 V N 0.903 120.813 119.914 -0.007 0.000 2.358 162 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 162 V C 2.957 179.027 176.094 -0.041 0.000 1.047 162 V CA 1.054 63.347 62.300 -0.012 0.000 1.035 162 V CB -0.423 31.405 31.823 0.009 0.000 0.658 162 V HN 0.093 nan 8.190 nan 0.000 0.452 163 V N 0.230 120.119 119.914 -0.042 0.000 2.287 163 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 163 V C 2.642 178.699 176.094 -0.062 0.000 1.053 163 V CA 2.229 64.486 62.300 -0.073 0.000 1.027 163 V CB -0.813 30.989 31.823 -0.035 0.000 0.646 163 V HN 0.490 nan 8.190 nan 0.000 0.447 164 R N -0.028 120.456 120.500 -0.027 0.000 2.092 164 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 164 R C 2.375 178.662 176.300 -0.021 0.000 1.119 164 R CA 1.476 57.568 56.100 -0.013 0.000 0.970 164 R CB -0.356 29.946 30.300 0.003 0.000 0.864 164 R HN 0.378 nan 8.270 nan 0.000 0.440 165 K N 1.485 121.870 120.400 -0.025 0.000 2.063 165 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 165 K C 1.765 178.342 176.600 -0.040 0.000 1.048 165 K CA 1.421 57.694 56.287 -0.024 0.000 0.928 165 K CB -0.202 32.287 32.500 -0.019 0.000 0.713 165 K HN 0.112 nan 8.250 nan 0.000 0.442 166 I N 0.427 120.951 120.570 -0.077 0.000 2.286 166 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 166 I C 2.456 178.526 176.117 -0.079 0.000 1.104 166 I CA 1.249 62.483 61.300 -0.111 0.000 1.397 166 I CB -0.326 37.525 38.000 -0.249 0.000 1.072 166 I HN 0.363 nan 8.210 nan 0.000 0.417 167 E N 0.683 120.842 120.200 -0.068 0.000 2.130 167 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 167 E C 1.690 178.286 176.600 -0.007 0.000 0.998 167 E CA 1.214 57.597 56.400 -0.029 0.000 0.806 167 E CB 0.187 29.883 29.700 -0.007 0.000 0.738 167 E HN 0.415 nan 8.360 nan 0.000 0.459 168 Q N 0.024 119.820 119.800 -0.007 0.000 2.319 168 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 168 Q C 0.341 176.343 176.000 0.002 0.000 0.896 168 Q CA 0.159 55.964 55.803 0.003 0.000 0.942 168 Q CB 0.606 29.347 28.738 0.005 0.000 1.083 168 Q HN 0.075 nan 8.270 nan 0.000 0.510 169 T N 1.353 115.904 114.554 -0.004 0.000 2.932 169 T HA -0.038 4.312 4.350 -0.000 0.000 0.312 169 T C 0.057 174.761 174.700 0.008 0.000 1.071 169 T CA -0.053 62.048 62.100 0.001 0.000 1.128 169 T CB 0.489 69.355 68.868 -0.003 0.000 0.984 169 T HN 0.224 nan 8.240 nan 0.000 0.549 170 E N 2.486 122.693 120.200 0.011 0.000 2.452 170 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 170 E C -0.394 176.215 176.600 0.017 0.000 0.987 170 E CA 0.348 56.756 56.400 0.013 0.000 0.926 170 E CB 0.408 30.116 29.700 0.014 0.000 0.934 170 E HN 0.436 nan 8.360 nan 0.000 0.452 171 K N 3.195 123.606 120.400 0.018 0.000 2.281 171 K HA 0.465 4.785 4.320 -0.000 0.000 0.242 171 K C -0.688 175.925 176.600 0.021 0.000 0.971 171 K CA -0.765 55.535 56.287 0.021 0.000 0.834 171 K CB 1.338 33.851 32.500 0.022 0.000 1.181 171 K HN 0.421 nan 8.250 nan 0.000 0.435 172 L N 2.290 123.527 121.223 0.024 0.000 2.375 172 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 172 L C -2.133 174.751 176.870 0.023 0.000 1.058 172 L CA -2.329 52.524 54.840 0.023 0.000 0.803 172 L CB 0.901 42.975 42.059 0.025 0.000 1.212 172 L HN 0.351 nan 8.230 nan 0.000 0.451 173 P HA 0.055 nan 4.420 nan 0.000 0.266 173 P C 0.525 177.840 177.300 0.025 0.000 1.193 173 P CA 0.649 63.760 63.100 0.019 0.000 0.770 173 P CB 0.511 32.220 31.700 0.015 0.000 0.836 174 G N 1.592 110.407 108.800 0.026 0.000 2.141 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 174 G C 0.078 175.003 174.900 0.042 0.000 0.984 174 G CA 0.084 45.205 45.100 0.034 0.000 0.660 174 G HN 0.587 nan 8.290 nan 0.000 0.525 175 D N -1.089 119.333 120.400 0.036 0.000 2.870 175 D HA -0.159 4.481 4.640 -0.000 0.000 0.228 175 D C 0.637 176.958 176.300 0.034 0.000 1.147 175 D CA 1.654 55.676 54.000 0.036 0.000 0.757 175 D CB -0.841 39.983 40.800 0.040 0.000 1.091 175 D HN 0.850 nan 8.370 nan 0.000 0.429 176 R N 0.258 120.782 120.500 0.041 0.000 2.338 176 R HA 0.450 4.790 4.340 -0.000 0.000 0.317 176 R C -2.532 173.793 176.300 0.042 0.000 0.968 176 R CA -1.713 54.417 56.100 0.050 0.000 0.849 176 R CB 1.225 31.561 30.300 0.060 0.000 1.128 176 R HN -0.159 nan 8.270 nan 0.000 0.448 177 P HA -0.095 nan 4.420 nan 0.000 0.264 177 P C 0.118 177.441 177.300 0.038 0.000 1.183 177 P CA 0.168 63.291 63.100 0.039 0.000 0.763 177 P CB 0.714 32.443 31.700 0.047 0.000 0.807 178 K N 2.862 123.280 120.400 0.030 0.000 2.097 178 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 178 K C 0.347 176.965 176.600 0.029 0.000 1.050 178 K CA 1.252 57.556 56.287 0.028 0.000 0.938 178 K CB 0.189 32.702 32.500 0.022 0.000 0.718 178 K HN 0.521 nan 8.250 nan 0.000 0.442 179 Q N 1.358 121.176 119.800 0.030 0.000 2.274 179 Q HA 0.145 4.485 4.340 -0.000 0.000 0.260 179 Q C -1.219 174.806 176.000 0.043 0.000 0.974 179 Q CA -0.960 54.863 55.803 0.033 0.000 0.876 179 Q CB 1.669 30.424 28.738 0.028 0.000 1.297 179 Q HN 0.105 nan 8.270 nan 0.000 0.446 180 D N 1.427 121.855 120.400 0.047 0.000 2.458 180 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 180 D C -0.691 175.650 176.300 0.069 0.000 1.146 180 D CA 0.188 54.224 54.000 0.061 0.000 0.877 180 D CB 0.984 41.818 40.800 0.056 0.000 1.176 180 D HN 0.110 nan 8.370 nan 0.000 0.461 181 V N 4.913 124.884 119.914 0.096 0.000 2.304 181 V HA 0.209 4.329 4.120 -0.000 0.000 0.269 181 V C 0.184 176.380 176.094 0.169 0.000 1.036 181 V CA -0.626 61.745 62.300 0.117 0.000 0.840 181 V CB 0.526 32.421 31.823 0.120 0.000 1.036 181 V HN 0.327 nan 8.190 nan 0.000 0.466 182 I N 5.371 126.018 120.570 0.128 0.000 2.441 182 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 182 I C 0.242 176.425 176.117 0.110 0.000 0.994 182 I CA -0.735 60.629 61.300 0.107 0.000 1.144 182 I CB 2.235 40.278 38.000 0.072 0.000 1.314 182 I HN 0.425 nan 8.210 nan 0.000 0.445 183 I N 5.464 126.072 120.570 0.064 0.000 2.357 183 I HA 0.079 4.249 4.170 -0.000 0.000 0.300 183 I C 1.541 177.681 176.117 0.039 0.000 1.159 183 I CA -0.014 61.292 61.300 0.011 0.000 1.339 183 I CB 0.705 38.568 38.000 -0.229 0.000 1.458 183 I HN 0.726 nan 8.210 nan 0.000 0.577 184 A N 5.282 128.150 122.820 0.081 0.000 1.930 184 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 184 A C 1.178 178.813 177.584 0.085 0.000 1.175 184 A CA 1.405 53.487 52.037 0.076 0.000 0.627 184 A CB 0.034 19.082 19.000 0.081 0.000 0.815 184 A HN 0.699 nan 8.150 nan 0.000 0.443 185 A N -1.159 121.739 122.820 0.130 0.000 2.549 185 A HA 0.658 4.978 4.320 -0.000 0.000 0.297 185 A C -0.372 177.323 177.584 0.186 0.000 1.061 185 A CA 0.178 52.312 52.037 0.162 0.000 0.690 185 A CB 1.037 20.176 19.000 0.232 0.000 1.287 185 A HN 1.240 nan 8.150 nan 0.000 0.402 186 S N -0.036 115.689 115.700 0.042 0.000 2.579 186 S HA 0.977 5.447 4.470 -0.000 0.000 0.272 186 S C -0.230 174.013 174.600 -0.596 0.000 1.141 186 S CA -0.157 57.911 58.200 -0.220 0.000 0.843 186 S CB 1.514 64.770 63.200 0.093 0.000 1.122 186 S HN 2.501 nan 8.310 nan 0.000 0.468 187 G N 0.222 108.308 108.800 -1.189 0.000 2.495 187 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 187 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 187 G C -2.125 172.536 174.900 -0.398 0.000 1.397 187 G CA -0.696 44.016 45.100 -0.647 0.000 0.790 187 G HN 1.026 nan 8.290 nan 0.000 0.486 188 H N 0.160 119.154 119.070 -0.127 0.000 2.511 188 H HA 0.569 5.125 4.556 -0.000 0.000 0.328 188 H C -0.804 174.572 175.328 0.080 0.000 1.044 188 H CA -0.422 55.610 56.048 -0.028 0.000 1.212 188 H CB 1.108 30.843 29.762 -0.045 0.000 1.428 188 H HN 0.336 nan 8.280 nan 0.000 0.483 189 I N 4.664 125.013 120.570 -0.367 0.000 2.331 189 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 189 I C 0.885 176.676 176.117 -0.544 0.000 0.998 189 I CA -0.550 60.583 61.300 -0.278 0.000 1.267 189 I CB 1.334 39.281 38.000 -0.088 0.000 1.386 189 I HN 0.578 nan 8.210 nan 0.000 0.476 190 A N 6.299 128.970 122.820 -0.248 0.000 2.346 190 A HA 0.582 4.902 4.320 -0.000 0.000 0.252 190 A C -0.229 177.333 177.584 -0.035 0.000 1.089 190 A CA -0.282 51.712 52.037 -0.072 0.000 0.797 190 A CB 0.589 19.651 19.000 0.103 0.000 1.047 190 A HN 0.491 nan 8.150 nan 0.000 0.494 191 V N 1.897 121.831 119.914 0.032 0.000 2.407 191 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 191 V C 0.821 176.962 176.094 0.079 0.000 1.018 191 V CA -0.077 62.263 62.300 0.067 0.000 0.842 191 V CB 0.977 32.849 31.823 0.081 0.000 0.996 191 V HN 1.163 nan 8.190 nan 0.000 0.426 192 D N 3.398 123.845 120.400 0.078 0.000 2.723 192 D HA -0.210 4.430 4.640 -0.000 0.000 0.208 192 D C 0.485 176.828 176.300 0.072 0.000 1.050 192 D CA 2.658 56.698 54.000 0.066 0.000 0.893 192 D CB 0.171 41.009 40.800 0.063 0.000 1.062 192 D HN 0.651 nan 8.370 nan 0.000 0.478 193 T N 0.363 114.980 114.554 0.104 0.000 3.355 193 T HA 0.354 4.704 4.350 -0.000 0.000 0.324 193 T C -2.677 172.125 174.700 0.170 0.000 0.932 193 T CA -1.064 61.101 62.100 0.109 0.000 1.032 193 T CB 2.046 70.971 68.868 0.095 0.000 1.027 193 T HN -0.101 nan 8.240 nan 0.000 0.456 194 P HA 0.219 nan 4.420 nan 0.000 0.263 194 P C -0.783 176.584 177.300 0.112 0.000 1.175 194 P CA -0.038 63.077 63.100 0.025 0.000 0.761 194 P CB 0.046 31.744 31.700 -0.003 0.000 0.794 195 F N -0.899 119.074 119.950 0.039 0.000 2.551 195 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 195 F C -0.086 175.747 175.800 0.056 0.000 1.089 195 F CA -1.223 56.798 58.000 0.034 0.000 0.915 195 F CB 0.950 39.961 39.000 0.017 0.000 1.186 195 F HN 0.010 nan 8.300 nan 0.000 0.456 196 S N 1.608 117.420 115.700 0.186 0.000 2.564 196 S HA 0.554 5.024 4.470 -0.000 0.000 0.278 196 S C -0.216 174.500 174.600 0.194 0.000 1.333 196 S CA -0.586 57.683 58.200 0.115 0.000 1.048 196 S CB 1.123 64.367 63.200 0.074 0.000 0.900 196 S HN 0.764 nan 8.310 nan 0.000 0.505 197 V N 1.168 121.169 119.914 0.146 0.000 2.769 197 V HA 0.639 4.758 4.120 -0.000 0.000 0.312 197 V C -0.160 176.000 176.094 0.111 0.000 1.061 197 V CA -1.319 61.081 62.300 0.167 0.000 0.931 197 V CB 1.596 33.537 31.823 0.196 0.000 1.010 197 V HN 0.936 nan 8.190 nan 0.000 0.433 198 E N 2.691 122.953 120.200 0.103 0.000 2.398 198 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 198 E C -0.439 176.225 176.600 0.107 0.000 1.046 198 E CA -0.599 55.836 56.400 0.058 0.000 0.908 198 E CB 0.675 30.406 29.700 0.051 0.000 0.963 198 E HN 0.652 nan 8.360 nan 0.000 0.431 199 R N 2.267 122.679 120.500 -0.147 0.000 4.164 199 R HA 0.124 4.464 4.340 -0.000 0.000 0.195 199 R C -0.536 175.560 176.300 -0.341 0.000 1.712 199 R CA 0.099 55.830 56.100 -0.616 0.000 1.457 199 R CB -0.060 29.409 30.300 -1.385 0.000 1.387 199 R HN 0.466 nan 8.270 nan 0.000 0.785 200 E N 0.261 120.540 120.200 0.132 0.000 2.429 200 E HA 0.353 4.703 4.350 -0.000 0.000 0.276 200 E C -0.696 176.170 176.600 0.443 0.000 0.953 200 E CA -1.062 55.452 56.400 0.189 0.000 0.787 200 E CB 1.392 31.167 29.700 0.125 0.000 1.307 200 E HN 0.294 nan 8.360 nan 0.000 0.458 201 A N 0.838 123.848 122.820 0.317 0.000 2.555 201 A HA 0.187 4.507 4.320 -0.000 0.000 0.233 201 A C 0.216 177.957 177.584 0.262 0.000 1.060 201 A CA -0.089 52.145 52.037 0.329 0.000 0.759 201 A CB 0.069 19.189 19.000 0.201 0.000 0.995 201 A HN 0.263 nan 8.150 nan 0.000 0.506 202 V N 3.969 124.011 119.914 0.215 0.000 2.461 202 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 202 V C 0.844 176.983 176.094 0.075 0.000 1.047 202 V CA -0.357 61.998 62.300 0.091 0.000 0.955 202 V CB 0.981 32.805 31.823 0.002 0.000 0.988 202 V HN 0.702 nan 8.190 nan 0.000 0.471 203 V N 0.000 119.946 119.914 0.054 0.000 2.409 203 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 203 V CA 0.000 62.326 62.300 0.043 0.000 1.235 203 V CB 0.000 31.844 31.823 0.036 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556