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 2bol_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIFPTRDSRD LSSRRRSLID WEFPQMALVP LDQVFDWAER SRQSLHDDIV DATA SEQUENCE NMHRNLFSLE PFTAMDNAFE SVMKEMSAIQ PREFHPELEY TQPGELDFLK DATA SEQUENCE DAYEVGKDGR LHFKVYFNVK NFKAEEITIK ADKNKLVVRA QKSVACGDAA DATA SEQUENCE MSESVGRSIP LPPSVDRNHI QATITTDDVL VIEAPVNEPN YKAIKLSPEK DATA SEQUENCE GLAIQPSEVQ ERQLAVKNKE GLEIVTAEDG SKKIHLELKV DPHFAPKDVK DATA SEQUENCE VWAKGNKVYV HGVTGXXXXX XXXXXXXHRE FYKAFVTPEV VDASKTQAEI DATA SEQUENCE VDGLMVVEAP LFK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.267 174.600 -0.555 0.000 1.055 2 S CA 0.000 58.030 58.200 -0.284 0.000 1.107 2 S CB 0.000 63.064 63.200 -0.226 0.000 0.593 3 I N 0.767 121.036 120.570 -0.502 0.000 2.797 3 I HA 0.832 5.002 4.170 -0.001 0.000 0.310 3 I C -1.111 174.542 176.117 -0.774 0.000 0.990 3 I CA -0.859 60.102 61.300 -0.565 0.000 1.228 3 I CB 0.829 38.694 38.000 -0.225 0.000 1.406 3 I HN 0.374 nan 8.210 nan 0.000 0.534 4 F N 1.956 121.904 119.950 -0.004 0.000 2.520 4 F HA 0.611 5.138 4.527 -0.000 0.000 0.322 4 F C -1.865 173.932 175.800 -0.006 0.000 1.103 4 F CA -2.022 55.975 58.000 -0.004 0.000 0.926 4 F CB 0.705 39.702 39.000 -0.004 0.000 1.154 4 F HN 0.419 nan 8.300 nan 0.000 0.453 5 P HA 0.282 nan 4.420 nan 0.000 0.274 5 P C -0.683 176.664 177.300 0.078 0.000 1.231 5 P CA -0.381 62.767 63.100 0.079 0.000 0.790 5 P CB 1.210 32.942 31.700 0.054 0.000 0.951 6 T N -1.081 113.502 114.554 0.047 0.000 2.925 6 T HA 0.516 4.866 4.350 -0.001 0.000 0.285 6 T C 0.078 174.790 174.700 0.021 0.000 1.021 6 T CA -0.988 61.133 62.100 0.035 0.000 1.042 6 T CB 1.716 70.599 68.868 0.026 0.000 1.037 6 T HN 0.420 nan 8.240 nan 0.000 0.481 7 R N 1.336 121.846 120.500 0.016 0.000 2.390 7 R HA 0.460 4.800 4.340 -0.001 0.000 0.291 7 R C -0.498 175.805 176.300 0.005 0.000 1.070 7 R CA -0.310 55.796 56.100 0.009 0.000 1.014 7 R CB 0.323 30.628 30.300 0.007 0.000 1.007 7 R HN 0.835 nan 8.270 nan 0.000 0.466 8 D N 0.223 120.624 120.400 0.001 0.000 2.437 8 D HA 0.223 4.863 4.640 -0.001 0.000 0.259 8 D C 0.047 176.345 176.300 -0.002 0.000 1.118 8 D CA -0.079 53.919 54.000 -0.003 0.000 1.017 8 D CB 1.418 42.214 40.800 -0.008 0.000 1.120 8 D HN 0.533 nan 8.370 nan 0.000 0.541 9 S N -0.298 115.400 115.700 -0.003 0.000 2.539 9 S HA 0.314 4.784 4.470 -0.001 0.000 0.221 9 S C 0.540 175.139 174.600 -0.001 0.000 0.987 9 S CA -0.440 57.759 58.200 -0.001 0.000 0.929 9 S CB 0.243 63.444 63.200 0.000 0.000 0.832 9 S HN 0.332 nan 8.310 nan 0.000 0.492 10 R N 1.925 122.423 120.500 -0.004 0.000 2.854 10 R HA 0.481 4.821 4.340 -0.001 0.000 0.271 10 R C -1.002 175.296 176.300 -0.003 0.000 0.996 10 R CA -0.849 55.249 56.100 -0.003 0.000 0.961 10 R CB 0.871 31.167 30.300 -0.008 0.000 1.182 10 R HN 0.364 nan 8.270 nan 0.000 0.479 11 D N 1.363 121.762 120.400 -0.001 0.000 2.423 11 D HA 0.002 4.642 4.640 -0.001 0.000 0.255 11 D C 0.936 177.235 176.300 -0.002 0.000 1.174 11 D CA -0.607 53.393 54.000 -0.000 0.000 1.008 11 D CB 1.015 41.816 40.800 0.003 0.000 1.101 11 D HN 0.254 nan 8.370 nan 0.000 0.516 12 L N 1.278 122.500 121.223 -0.001 0.000 1.994 12 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 12 L C 2.480 179.351 176.870 0.001 0.000 1.071 12 L CA 2.739 57.578 54.840 -0.002 0.000 0.745 12 L CB -1.129 40.929 42.059 -0.001 0.000 0.892 12 L HN 0.650 nan 8.230 nan 0.000 0.431 13 S N -2.117 113.586 115.700 0.005 0.000 2.399 13 S HA -0.207 4.263 4.470 -0.001 0.000 0.231 13 S C 2.189 176.795 174.600 0.011 0.000 1.022 13 S CA 1.340 59.545 58.200 0.009 0.000 0.983 13 S CB -1.027 62.180 63.200 0.011 0.000 0.803 13 S HN 0.581 nan 8.310 nan 0.000 0.480 14 S N 1.871 117.575 115.700 0.008 0.000 2.368 14 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 14 S C 2.129 176.732 174.600 0.005 0.000 1.030 14 S CA 1.008 59.214 58.200 0.010 0.000 0.999 14 S CB -0.421 62.783 63.200 0.007 0.000 0.844 14 S HN 0.642 nan 8.310 nan 0.000 0.459 15 R N 0.285 120.782 120.500 -0.006 0.000 2.096 15 R HA 0.020 4.360 4.340 -0.001 0.000 0.235 15 R C 2.770 179.060 176.300 -0.017 0.000 1.127 15 R CA 1.549 57.635 56.100 -0.023 0.000 0.968 15 R CB -0.284 29.997 30.300 -0.031 0.000 0.861 15 R HN 0.397 nan 8.270 nan 0.000 0.440 16 R N 0.495 120.996 120.500 0.001 0.000 2.066 16 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 16 R C 2.279 178.601 176.300 0.037 0.000 1.131 16 R CA 1.479 57.589 56.100 0.017 0.000 0.955 16 R CB -0.080 30.232 30.300 0.020 0.000 0.851 16 R HN -0.078 nan 8.270 nan 0.000 0.432 17 R N 0.211 120.733 120.500 0.036 0.000 2.105 17 R HA -0.093 4.247 4.340 -0.001 0.000 0.239 17 R C 2.179 178.520 176.300 0.069 0.000 1.135 17 R CA 2.116 58.246 56.100 0.051 0.000 0.967 17 R CB -0.702 29.622 30.300 0.041 0.000 0.861 17 R HN 0.179 nan 8.270 nan 0.000 0.442 18 S N -0.798 114.935 115.700 0.054 0.000 2.402 18 S HA -0.051 4.419 4.470 -0.001 0.000 0.229 18 S C 1.637 176.289 174.600 0.086 0.000 1.021 18 S CA 0.972 59.219 58.200 0.079 0.000 0.974 18 S CB -0.247 62.971 63.200 0.030 0.000 0.800 18 S HN 0.379 nan 8.310 nan 0.000 0.484 19 L N 1.348 122.588 121.223 0.029 0.000 2.095 19 L HA 0.274 4.613 4.340 -0.001 0.000 0.204 19 L C 1.959 178.955 176.870 0.211 0.000 1.080 19 L CA 1.498 56.356 54.840 0.030 0.000 0.759 19 L CB -0.540 41.540 42.059 0.036 0.000 0.914 19 L HN 0.349 nan 8.230 nan 0.000 0.439 20 I N -0.138 120.546 120.570 0.191 0.000 2.286 20 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 20 I C 0.885 177.147 176.117 0.242 0.000 1.115 20 I CA 1.517 62.954 61.300 0.228 0.000 1.392 20 I CB -0.336 37.747 38.000 0.138 0.000 1.065 20 I HN 0.271 nan 8.210 nan 0.000 0.418 21 D N -0.323 120.183 120.400 0.177 0.000 2.358 21 D HA -0.007 4.633 4.640 -0.001 0.000 0.224 21 D C 0.127 176.491 176.300 0.106 0.000 1.123 21 D CA -0.082 53.998 54.000 0.132 0.000 0.833 21 D CB 0.038 40.890 40.800 0.088 0.000 0.946 21 D HN 0.241 nan 8.370 nan 0.000 0.505 22 W N 1.473 122.665 121.300 -0.179 0.000 2.126 22 W HA 0.115 4.775 4.660 -0.001 0.000 0.346 22 W C -0.147 176.134 176.519 -0.397 0.000 1.279 22 W CA -0.255 56.840 57.345 -0.417 0.000 1.259 22 W CB 0.689 29.640 29.460 -0.849 0.000 1.133 22 W HN -0.078 nan 8.180 nan 0.000 0.592 23 E N 4.451 124.047 120.200 -1.007 0.000 2.026 23 E HA 0.099 4.449 4.350 -0.001 0.000 0.253 23 E C -0.880 175.447 176.600 -0.455 0.000 1.056 23 E CA -0.469 55.583 56.400 -0.580 0.000 0.927 23 E CB -0.010 29.345 29.700 -0.574 0.000 1.172 23 E HN 0.102 nan 8.360 nan 0.000 0.445 24 F N 2.117 122.083 119.950 0.027 0.000 2.563 24 F HA 0.048 4.574 4.527 -0.001 0.000 0.363 24 F C -1.050 174.774 175.800 0.040 0.000 1.123 24 F CA -1.787 56.307 58.000 0.155 0.000 1.307 24 F CB 0.131 39.218 39.000 0.145 0.000 1.115 24 F HN 0.335 nan 8.300 nan 0.000 0.592 25 P HA -0.261 nan 4.420 nan 0.000 0.216 25 P C 1.388 178.708 177.300 0.033 0.000 1.157 25 P CA 1.689 64.847 63.100 0.098 0.000 0.880 25 P CB -0.062 31.704 31.700 0.111 0.000 0.791 26 Q N -0.916 118.919 119.800 0.059 0.000 2.500 26 Q HA -0.060 4.280 4.340 -0.001 0.000 0.213 26 Q C 1.527 177.481 176.000 -0.076 0.000 0.974 26 Q CA 1.103 56.887 55.803 -0.031 0.000 0.918 26 Q CB -0.945 27.785 28.738 -0.013 0.000 0.980 26 Q HN 0.378 nan 8.270 nan 0.000 0.505 27 M N 0.010 119.609 119.600 -0.002 0.000 2.618 27 M HA 0.170 4.650 4.480 -0.001 0.000 0.240 27 M C 0.984 177.243 176.300 -0.068 0.000 1.123 27 M CA 0.799 56.102 55.300 0.004 0.000 1.060 27 M CB 0.339 32.994 32.600 0.091 0.000 1.535 27 M HN 0.266 nan 8.290 nan 0.000 0.507 28 A N 0.642 123.337 122.820 -0.210 0.000 2.616 28 A HA 0.592 4.912 4.320 -0.001 0.000 0.294 28 A C -0.016 177.104 177.584 -0.772 0.000 1.091 28 A CA -0.353 51.510 52.037 -0.291 0.000 0.971 28 A CB 0.382 19.354 19.000 -0.047 0.000 1.222 28 A HN 0.333 nan 8.150 nan 0.000 0.521 29 L N -0.730 119.868 121.223 -1.041 0.000 2.376 29 L HA 0.499 4.838 4.340 -0.001 0.000 0.258 29 L C -0.369 176.028 176.870 -0.788 0.000 1.013 29 L CA -1.348 53.023 54.840 -0.783 0.000 0.822 29 L CB 2.111 43.991 42.059 -0.297 0.000 1.388 29 L HN -0.104 nan 8.230 nan 0.000 0.413 30 V N 1.903 121.652 119.914 -0.275 0.000 2.599 30 V HA 0.059 4.179 4.120 -0.001 0.000 0.300 30 V C -1.960 174.132 176.094 -0.004 0.000 1.034 30 V CA -0.925 61.392 62.300 0.028 0.000 1.115 30 V CB 0.262 32.138 31.823 0.088 0.000 0.934 30 V HN 0.593 nan 8.190 nan 0.000 0.485 31 P HA -0.046 nan 4.420 nan 0.000 0.261 31 P C 0.684 178.019 177.300 0.058 0.000 1.173 31 P CA -0.067 63.057 63.100 0.041 0.000 0.760 31 P CB 0.437 32.177 31.700 0.066 0.000 0.783 32 L N 5.126 126.375 121.223 0.044 0.000 2.010 32 L HA -0.282 4.058 4.340 -0.001 0.000 0.219 32 L C 1.894 178.840 176.870 0.126 0.000 1.077 32 L CA 2.331 57.214 54.840 0.071 0.000 0.773 32 L CB -1.224 40.852 42.059 0.029 0.000 0.892 32 L HN 0.528 nan 8.230 nan 0.000 0.436 33 D N -2.093 118.366 120.400 0.099 0.000 2.123 33 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 33 D C 1.748 178.170 176.300 0.203 0.000 0.992 33 D CA 1.329 55.413 54.000 0.141 0.000 0.833 33 D CB -0.445 40.405 40.800 0.084 0.000 0.954 33 D HN 0.473 nan 8.370 nan 0.000 0.455 34 Q N 0.624 120.517 119.800 0.156 0.000 2.084 34 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 34 Q C 2.806 178.937 176.000 0.218 0.000 0.978 34 Q CA 0.683 56.584 55.803 0.162 0.000 0.844 34 Q CB -0.580 28.229 28.738 0.118 0.000 0.898 34 Q HN 0.344 nan 8.270 nan 0.000 0.426 35 V N 0.635 120.675 119.914 0.210 0.000 2.358 35 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 35 V C 2.050 178.347 176.094 0.338 0.000 1.047 35 V CA 1.620 64.074 62.300 0.257 0.000 1.035 35 V CB -0.761 31.176 31.823 0.190 0.000 0.658 35 V HN 0.173 nan 8.190 nan 0.000 0.452 36 F N 1.877 121.920 119.950 0.154 0.000 2.046 36 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 36 F C 2.169 178.036 175.800 0.111 0.000 1.123 36 F CA 2.291 60.361 58.000 0.117 0.000 1.199 36 F CB -0.490 38.552 39.000 0.071 0.000 0.972 36 F HN 0.213 nan 8.300 nan 0.000 0.474 37 D N -0.768 119.743 120.400 0.186 0.000 2.149 37 D HA -0.243 4.397 4.640 -0.001 0.000 0.198 37 D C 1.752 178.061 176.300 0.014 0.000 0.990 37 D CA 1.467 55.504 54.000 0.062 0.000 0.839 37 D CB -0.820 40.068 40.800 0.146 0.000 0.948 37 D HN 0.569 nan 8.370 nan 0.000 0.460 38 W N 1.900 123.176 121.300 -0.040 0.000 2.353 38 W HA -0.162 4.498 4.660 -0.000 0.000 0.319 38 W C 2.391 178.864 176.519 -0.076 0.000 1.207 38 W CA 2.451 59.774 57.345 -0.037 0.000 1.291 38 W CB -0.597 28.867 29.460 0.006 0.000 1.159 38 W HN -0.046 nan 8.180 nan 0.000 0.478 39 A N 0.063 122.746 122.820 -0.228 0.000 1.933 39 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 39 A C 1.977 179.274 177.584 -0.479 0.000 1.175 39 A CA 2.047 53.777 52.037 -0.511 0.000 0.628 39 A CB -1.152 17.765 19.000 -0.140 0.000 0.814 39 A HN 0.572 nan 8.150 nan 0.000 0.444 40 E N 0.153 120.092 120.200 -0.435 0.000 2.023 40 E HA -0.279 4.071 4.350 -0.001 0.000 0.196 40 E C 2.234 178.654 176.600 -0.300 0.000 1.003 40 E CA 1.741 57.904 56.400 -0.395 0.000 0.809 40 E CB -0.170 29.268 29.700 -0.436 0.000 0.755 40 E HN 0.752 nan 8.360 nan 0.000 0.449 41 R N -0.241 120.092 120.500 -0.278 0.000 2.193 41 R HA 0.104 4.444 4.340 -0.001 0.000 0.213 41 R C 2.305 178.431 176.300 -0.290 0.000 1.055 41 R CA 1.214 57.178 56.100 -0.227 0.000 0.995 41 R CB -0.165 30.039 30.300 -0.160 0.000 0.893 41 R HN -0.065 nan 8.270 nan 0.000 0.459 42 S N 1.549 116.963 115.700 -0.476 0.000 2.382 42 S HA -0.127 4.343 4.470 -0.001 0.000 0.228 42 S C 1.882 176.268 174.600 -0.356 0.000 1.027 42 S CA 1.596 59.470 58.200 -0.542 0.000 0.991 42 S CB -0.142 62.407 63.200 -1.085 0.000 0.823 42 S HN 0.594 nan 8.310 nan 0.000 0.469 43 R N 1.243 121.553 120.500 -0.317 0.000 2.119 43 R HA 0.104 4.444 4.340 -0.001 0.000 0.222 43 R C 1.900 178.111 176.300 -0.147 0.000 1.088 43 R CA 1.008 56.986 56.100 -0.205 0.000 0.984 43 R CB -0.449 29.742 30.300 -0.181 0.000 0.884 43 R HN 0.346 nan 8.270 nan 0.000 0.447 44 Q N 1.058 120.765 119.800 -0.155 0.000 2.364 44 Q HA -0.046 4.294 4.340 -0.001 0.000 0.207 44 Q C 0.790 176.739 176.000 -0.086 0.000 0.970 44 Q CA 1.576 57.313 55.803 -0.109 0.000 0.888 44 Q CB 0.326 28.999 28.738 -0.109 0.000 0.951 44 Q HN 0.596 nan 8.270 nan 0.000 0.469 45 S N -1.497 114.142 115.700 -0.101 0.000 2.900 45 S HA 0.082 4.552 4.470 -0.001 0.000 0.253 45 S C 1.117 175.682 174.600 -0.057 0.000 1.029 45 S CA -0.394 57.766 58.200 -0.067 0.000 1.096 45 S CB 0.207 63.360 63.200 -0.078 0.000 1.067 45 S HN 0.158 nan 8.310 nan 0.000 0.610 46 L N 2.778 123.960 121.223 -0.068 0.000 2.010 46 L HA -0.162 4.178 4.340 -0.001 0.000 0.219 46 L C 2.270 179.131 176.870 -0.015 0.000 1.077 46 L CA 2.640 57.445 54.840 -0.057 0.000 0.773 46 L CB -1.287 40.740 42.059 -0.053 0.000 0.892 46 L HN 0.617 nan 8.230 nan 0.000 0.436 47 H N -0.514 118.522 119.070 -0.057 0.000 2.254 47 H HA -0.210 4.345 4.556 -0.000 0.000 0.294 47 H C 1.951 177.258 175.328 -0.036 0.000 1.071 47 H CA 2.529 58.553 56.048 -0.041 0.000 1.228 47 H CB -0.504 29.235 29.762 -0.039 0.000 1.358 47 H HN 0.466 nan 8.280 nan 0.000 0.495 48 D N 0.012 120.378 120.400 -0.057 0.000 2.116 48 D HA -0.150 4.490 4.640 -0.001 0.000 0.193 48 D C 1.897 178.122 176.300 -0.124 0.000 0.998 48 D CA 1.553 55.489 54.000 -0.107 0.000 0.836 48 D CB -0.345 40.444 40.800 -0.018 0.000 0.951 48 D HN 0.487 nan 8.370 nan 0.000 0.449 49 D N 0.066 120.408 120.400 -0.097 0.000 2.116 49 D HA -0.142 4.497 4.640 -0.001 0.000 0.193 49 D C 2.125 178.348 176.300 -0.127 0.000 0.998 49 D CA 0.617 54.557 54.000 -0.100 0.000 0.836 49 D CB -0.173 40.573 40.800 -0.091 0.000 0.951 49 D HN 0.219 nan 8.370 nan 0.000 0.449 50 I N 0.860 121.352 120.570 -0.130 0.000 2.286 50 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 50 I C 2.513 178.608 176.117 -0.038 0.000 1.115 50 I CA 0.552 61.793 61.300 -0.099 0.000 1.392 50 I CB -0.899 37.071 38.000 -0.051 0.000 1.065 50 I HN -0.085 nan 8.210 nan 0.000 0.418 51 V N 1.564 121.393 119.914 -0.143 0.000 2.233 51 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 51 V C 2.317 178.378 176.094 -0.055 0.000 1.050 51 V CA 1.932 64.162 62.300 -0.116 0.000 1.010 51 V CB -0.837 30.869 31.823 -0.195 0.000 0.637 51 V HN 0.435 nan 8.190 nan 0.000 0.444 52 N N -0.341 118.309 118.700 -0.084 0.000 2.137 52 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 52 N C 1.835 177.281 175.510 -0.107 0.000 1.017 52 N CA 1.825 54.827 53.050 -0.079 0.000 0.859 52 N CB -0.314 38.126 38.487 -0.078 0.000 1.002 52 N HN 0.452 nan 8.380 nan 0.000 0.428 53 M N -0.035 119.470 119.600 -0.158 0.000 2.065 53 M HA -0.180 4.299 4.480 -0.001 0.000 0.259 53 M C 1.950 178.104 176.300 -0.243 0.000 1.069 53 M CA 1.606 56.743 55.300 -0.270 0.000 1.110 53 M CB -0.500 31.841 32.600 -0.433 0.000 1.328 53 M HN 0.216 nan 8.290 nan 0.000 0.405 54 H N -0.554 118.427 119.070 -0.148 0.000 2.387 54 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 54 H C 1.928 177.205 175.328 -0.086 0.000 1.090 54 H CA 1.393 57.380 56.048 -0.102 0.000 1.332 54 H CB 0.005 29.716 29.762 -0.084 0.000 1.386 54 H HN 0.269 nan 8.280 nan 0.000 0.516 55 R N 0.227 120.744 120.500 0.027 0.000 2.280 55 R HA 0.026 4.366 4.340 -0.001 0.000 0.207 55 R C 0.375 176.644 176.300 -0.052 0.000 1.043 55 R CA 0.630 56.724 56.100 -0.010 0.000 1.006 55 R CB 0.253 30.541 30.300 -0.020 0.000 0.885 55 R HN 0.409 nan 8.270 nan 0.000 0.467 56 N N 0.370 119.008 118.700 -0.103 0.000 2.238 56 N HA 0.130 4.870 4.740 -0.001 0.000 0.235 56 N C -0.253 175.093 175.510 -0.273 0.000 1.209 56 N CA -0.073 52.875 53.050 -0.170 0.000 0.879 56 N CB 0.963 39.345 38.487 -0.176 0.000 1.136 56 N HN 0.062 nan 8.380 nan 0.000 0.517 57 L N 1.043 122.152 121.223 -0.189 0.000 2.483 57 L HA 0.120 4.460 4.340 -0.001 0.000 0.276 57 L C 0.315 177.077 176.870 -0.180 0.000 1.213 57 L CA 0.059 54.787 54.840 -0.187 0.000 0.843 57 L CB 0.161 42.195 42.059 -0.042 0.000 1.107 57 L HN -0.073 nan 8.230 nan 0.000 0.487 58 F N 0.831 120.657 119.950 -0.207 0.000 2.418 58 F HA 0.171 4.697 4.527 -0.001 0.000 0.341 58 F C 0.859 176.652 175.800 -0.012 0.000 1.120 58 F CA -0.290 57.591 58.000 -0.198 0.000 1.232 58 F CB 1.135 39.854 39.000 -0.469 0.000 1.175 58 F HN 0.465 nan 8.300 nan 0.000 0.569 59 S N 3.029 118.880 115.700 0.252 0.000 2.664 59 S HA 0.803 5.273 4.470 -0.001 0.000 0.304 59 S C -0.883 173.807 174.600 0.149 0.000 1.099 59 S CA -1.060 57.245 58.200 0.176 0.000 1.003 59 S CB 1.407 64.681 63.200 0.123 0.000 1.092 59 S HN 0.472 nan 8.310 nan 0.000 0.525 60 L N 1.737 123.017 121.223 0.094 0.000 2.307 60 L HA 0.626 4.966 4.340 -0.001 0.000 0.282 60 L C 0.087 176.983 176.870 0.043 0.000 1.051 60 L CA -0.553 54.303 54.840 0.027 0.000 0.804 60 L CB 0.885 42.889 42.059 -0.091 0.000 1.197 60 L HN 0.667 nan 8.230 nan 0.000 0.431 61 E N 2.368 122.584 120.200 0.026 0.000 2.378 61 E HA 0.420 4.770 4.350 -0.001 0.000 0.265 61 E C -2.542 174.083 176.600 0.041 0.000 0.932 61 E CA -2.446 53.975 56.400 0.036 0.000 0.795 61 E CB 1.261 30.971 29.700 0.016 0.000 1.296 61 E HN 0.195 nan 8.360 nan 0.000 0.438 62 P HA -0.071 nan 4.420 nan 0.000 0.253 62 P C 0.422 177.758 177.300 0.060 0.000 1.159 62 P CA 0.453 63.600 63.100 0.078 0.000 0.779 62 P CB -0.182 31.554 31.700 0.059 0.000 0.745 63 F N 3.984 123.934 119.950 -0.001 0.000 2.043 63 F HA -0.329 4.197 4.527 -0.001 0.000 0.297 63 F C 2.183 177.982 175.800 -0.002 0.000 1.118 63 F CA 2.490 60.481 58.000 -0.015 0.000 1.202 63 F CB -0.932 38.052 39.000 -0.027 0.000 0.965 63 F HN 0.224 nan 8.300 nan 0.000 0.482 64 T N 0.505 115.158 114.554 0.166 0.000 2.635 64 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 64 T C 2.128 176.808 174.700 -0.032 0.000 1.040 64 T CA 1.758 63.908 62.100 0.084 0.000 1.156 64 T CB -1.076 67.857 68.868 0.108 0.000 0.863 64 T HN 0.418 nan 8.240 nan 0.000 0.430 65 A N 2.468 125.278 122.820 -0.017 0.000 1.851 65 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 65 A C 2.330 179.875 177.584 -0.065 0.000 1.195 65 A CA 2.176 54.198 52.037 -0.024 0.000 0.622 65 A CB -0.894 18.105 19.000 -0.002 0.000 0.831 65 A HN 0.442 nan 8.150 nan 0.000 0.444 66 M N -0.052 119.477 119.600 -0.119 0.000 2.106 66 M HA -0.238 4.242 4.480 -0.001 0.000 0.259 66 M C 1.561 177.756 176.300 -0.175 0.000 1.068 66 M CA 2.846 58.055 55.300 -0.151 0.000 1.100 66 M CB -1.156 31.311 32.600 -0.222 0.000 1.351 66 M HN 0.490 nan 8.290 nan 0.000 0.404 67 D N 0.139 120.345 120.400 -0.323 0.000 2.144 67 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 67 D C 1.582 177.871 176.300 -0.018 0.000 0.978 67 D CA 1.323 55.182 54.000 -0.235 0.000 0.833 67 D CB 0.025 40.612 40.800 -0.355 0.000 0.961 67 D HN 0.429 nan 8.370 nan 0.000 0.470 68 N N 0.183 118.867 118.700 -0.027 0.000 2.120 68 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 68 N C 1.747 177.271 175.510 0.024 0.000 1.024 68 N CA 1.245 54.302 53.050 0.012 0.000 0.852 68 N CB -0.528 37.963 38.487 0.006 0.000 1.003 68 N HN 0.231 nan 8.380 nan 0.000 0.424 69 A N 0.702 123.535 122.820 0.020 0.000 1.940 69 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 69 A C 2.099 179.715 177.584 0.052 0.000 1.176 69 A CA 1.052 53.106 52.037 0.029 0.000 0.631 69 A CB -0.921 18.096 19.000 0.028 0.000 0.814 69 A HN 0.316 nan 8.150 nan 0.000 0.446 70 F N 0.834 120.750 119.950 -0.057 0.000 2.146 70 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 70 F C 2.189 177.976 175.800 -0.021 0.000 1.096 70 F CA 1.933 59.908 58.000 -0.040 0.000 1.275 70 F CB -0.034 38.925 39.000 -0.068 0.000 1.008 70 F HN 0.194 nan 8.300 nan 0.000 0.480 71 E N -0.134 120.072 120.200 0.011 0.000 2.110 71 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 71 E C 2.437 178.965 176.600 -0.119 0.000 0.988 71 E CA 1.169 57.529 56.400 -0.067 0.000 0.804 71 E CB -0.958 28.764 29.700 0.036 0.000 0.745 71 E HN 0.409 nan 8.360 nan 0.000 0.458 72 S N 0.393 116.048 115.700 -0.075 0.000 2.348 72 S HA -0.126 4.343 4.470 -0.001 0.000 0.221 72 S C 2.179 176.718 174.600 -0.101 0.000 1.033 72 S CA 1.322 59.483 58.200 -0.065 0.000 1.010 72 S CB -0.209 62.972 63.200 -0.032 0.000 0.891 72 S HN 0.078 nan 8.310 nan 0.000 0.442 73 V N 2.417 122.252 119.914 -0.132 0.000 2.392 73 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 73 V C 2.546 178.519 176.094 -0.202 0.000 1.059 73 V CA 1.770 63.984 62.300 -0.143 0.000 1.051 73 V CB -0.557 31.186 31.823 -0.135 0.000 0.658 73 V HN 0.527 nan 8.190 nan 0.000 0.455 74 M N -0.641 118.765 119.600 -0.323 0.000 2.254 74 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 74 M C 2.133 178.329 176.300 -0.173 0.000 1.066 74 M CA 1.502 56.619 55.300 -0.304 0.000 1.123 74 M CB -1.004 31.340 32.600 -0.428 0.000 1.388 74 M HN 0.351 nan 8.290 nan 0.000 0.425 75 K N 0.587 120.905 120.400 -0.136 0.000 2.031 75 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 75 K C 1.909 178.467 176.600 -0.069 0.000 1.049 75 K CA 1.422 57.659 56.287 -0.083 0.000 0.939 75 K CB -0.008 32.455 32.500 -0.062 0.000 0.717 75 K HN 0.269 nan 8.250 nan 0.000 0.438 76 E N 0.591 120.750 120.200 -0.068 0.000 2.058 76 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 76 E C 2.087 178.656 176.600 -0.052 0.000 0.997 76 E CA 1.594 57.964 56.400 -0.050 0.000 0.801 76 E CB -0.090 29.584 29.700 -0.043 0.000 0.746 76 E HN 0.347 nan 8.360 nan 0.000 0.450 77 M N 0.596 120.152 119.600 -0.074 0.000 2.108 77 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 77 M C 2.217 178.472 176.300 -0.074 0.000 1.066 77 M CA 2.146 57.398 55.300 -0.079 0.000 1.107 77 M CB -0.149 32.385 32.600 -0.109 0.000 1.356 77 M HN 0.157 nan 8.290 nan 0.000 0.406 78 S N 0.318 115.972 115.700 -0.076 0.000 2.442 78 S HA -0.033 4.436 4.470 -0.001 0.000 0.236 78 S C 1.717 176.291 174.600 -0.043 0.000 1.007 78 S CA 0.907 59.070 58.200 -0.062 0.000 0.965 78 S CB -0.763 62.403 63.200 -0.057 0.000 0.773 78 S HN 0.595 nan 8.310 nan 0.000 0.504 79 A N 0.491 123.289 122.820 -0.038 0.000 2.278 79 A HA 0.468 4.788 4.320 -0.001 0.000 0.212 79 A C 0.672 178.245 177.584 -0.018 0.000 1.213 79 A CA -0.382 51.639 52.037 -0.025 0.000 0.840 79 A CB -0.505 18.482 19.000 -0.022 0.000 0.866 79 A HN 0.567 nan 8.150 nan 0.000 0.489 80 I N 0.881 121.437 120.570 -0.024 0.000 2.588 80 I HA 0.038 4.207 4.170 -0.001 0.000 0.283 80 I C 0.169 176.282 176.117 -0.007 0.000 1.119 80 I CA -0.145 61.147 61.300 -0.014 0.000 1.419 80 I CB 0.851 38.831 38.000 -0.033 0.000 1.394 80 I HN 0.176 nan 8.210 nan 0.000 0.562 81 Q N 8.130 127.936 119.800 0.009 0.000 2.349 81 Q HA 0.290 4.630 4.340 -0.001 0.000 0.254 81 Q C -2.159 173.857 176.000 0.027 0.000 0.980 81 Q CA -1.900 53.912 55.803 0.015 0.000 0.924 81 Q CB 1.064 29.814 28.738 0.020 0.000 1.209 81 Q HN 0.298 nan 8.270 nan 0.000 0.445 82 P HA -0.020 nan 4.420 nan 0.000 0.262 82 P C -0.371 176.974 177.300 0.076 0.000 1.182 82 P CA 0.411 63.534 63.100 0.038 0.000 0.761 82 P CB 0.571 32.282 31.700 0.018 0.000 0.795 83 R N 0.461 121.039 120.500 0.129 0.000 2.728 83 R HA 0.360 4.700 4.340 -0.001 0.000 0.274 83 R C -1.299 175.139 176.300 0.230 0.000 1.032 83 R CA -1.024 55.174 56.100 0.164 0.000 0.866 83 R CB 0.933 31.310 30.300 0.129 0.000 1.263 83 R HN 0.362 nan 8.270 nan 0.000 0.475 84 E N 1.164 121.460 120.200 0.161 0.000 2.349 84 E HA 0.431 4.781 4.350 -0.001 0.000 0.265 84 E C -1.222 175.343 176.600 -0.058 0.000 1.064 84 E CA -0.642 55.657 56.400 -0.167 0.000 0.886 84 E CB 0.712 30.260 29.700 -0.254 0.000 1.036 84 E HN 0.390 nan 8.360 nan 0.000 0.413 85 F N 0.293 120.051 119.950 -0.320 0.000 2.662 85 F HA 0.312 4.839 4.527 -0.001 0.000 0.312 85 F C -0.881 174.795 175.800 -0.206 0.000 1.113 85 F CA -1.230 56.684 58.000 -0.143 0.000 0.951 85 F CB 0.858 39.885 39.000 0.044 0.000 1.344 85 F HN 0.368 nan 8.300 nan 0.000 0.462 86 H N 4.584 123.681 119.070 0.046 0.000 3.017 86 H HA 0.210 4.766 4.556 -0.001 0.000 0.276 86 H C -1.776 173.537 175.328 -0.026 0.000 1.062 86 H CA -1.751 54.247 56.048 -0.084 0.000 1.486 86 H CB 1.612 31.370 29.762 -0.008 0.000 1.507 86 H HN 0.456 nan 8.280 nan 0.000 0.508 87 P HA -0.134 nan 4.420 nan 0.000 0.219 87 P C 0.479 177.850 177.300 0.119 0.000 1.146 87 P CA 1.240 64.181 63.100 -0.264 0.000 0.808 87 P CB 0.489 31.575 31.700 -1.022 0.000 0.779 88 E N -0.981 119.381 120.200 0.270 0.000 2.364 88 E HA 0.135 4.485 4.350 -0.001 0.000 0.196 88 E C 1.871 178.589 176.600 0.196 0.000 0.990 88 E CA 0.225 56.790 56.400 0.277 0.000 0.886 88 E CB 0.004 29.882 29.700 0.296 0.000 0.866 88 E HN 0.261 nan 8.360 nan 0.000 0.493 89 L N 0.385 121.713 121.223 0.176 0.000 2.701 89 L HA 0.257 4.597 4.340 -0.001 0.000 0.238 89 L C 0.377 177.270 176.870 0.039 0.000 1.106 89 L CA 0.165 55.005 54.840 -0.001 0.000 0.898 89 L CB 0.412 42.326 42.059 -0.242 0.000 1.188 89 L HN -0.061 nan 8.230 nan 0.000 0.508 90 E N -1.116 119.178 120.200 0.156 0.000 2.299 90 E HA 0.315 4.665 4.350 -0.001 0.000 0.265 90 E C -0.960 175.647 176.600 0.010 0.000 0.911 90 E CA -1.117 55.283 56.400 -0.000 0.000 0.789 90 E CB 1.370 31.081 29.700 0.017 0.000 1.246 90 E HN -0.023 nan 8.360 nan 0.000 0.427 91 Y N -0.181 120.012 120.300 -0.178 0.000 3.491 91 Y HA -0.279 4.271 4.550 -0.001 0.000 0.215 91 Y C 1.591 177.492 175.900 0.003 0.000 1.219 91 Y CA 1.117 59.102 58.100 -0.191 0.000 1.485 91 Y CB -2.259 35.901 38.460 -0.499 0.000 1.450 91 Y HN 0.681 nan 8.280 nan 0.000 0.603 92 T N -1.394 113.214 114.554 0.090 0.000 3.023 92 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 92 T C 0.921 175.676 174.700 0.091 0.000 1.093 92 T CA 0.810 62.978 62.100 0.114 0.000 1.129 92 T CB 0.056 68.966 68.868 0.069 0.000 0.899 92 T HN 0.289 nan 8.240 nan 0.000 0.491 93 Q N 2.713 122.551 119.800 0.062 0.000 2.306 93 Q HA 0.346 4.685 4.340 -0.001 0.000 0.241 93 Q C -2.320 173.731 176.000 0.085 0.000 0.948 93 Q CA -2.337 53.501 55.803 0.057 0.000 0.886 93 Q CB 0.413 29.168 28.738 0.028 0.000 1.227 93 Q HN 0.366 nan 8.270 nan 0.000 0.457 94 P HA 0.051 nan 4.420 nan 0.000 0.263 94 P C -0.193 177.166 177.300 0.097 0.000 1.195 94 P CA 0.149 63.302 63.100 0.088 0.000 0.762 94 P CB 0.461 32.203 31.700 0.069 0.000 0.799 95 G N 2.342 111.212 108.800 0.115 0.000 2.488 95 G HA2 0.131 4.091 3.960 -0.001 0.000 0.318 95 G HA3 0.131 4.091 3.960 -0.001 0.000 0.318 95 G C 0.723 175.710 174.900 0.145 0.000 1.188 95 G CA -0.373 44.797 45.100 0.116 0.000 0.944 95 G HN 0.386 nan 8.290 nan 0.000 0.495 96 E N -0.307 119.979 120.200 0.144 0.000 2.106 96 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 96 E C 2.154 178.948 176.600 0.323 0.000 0.984 96 E CA 0.820 57.343 56.400 0.205 0.000 0.806 96 E CB -0.021 29.768 29.700 0.148 0.000 0.750 96 E HN 0.409 nan 8.360 nan 0.000 0.458 97 L N 0.855 122.207 121.223 0.215 0.000 2.653 97 L HA 0.081 4.421 4.340 -0.001 0.000 0.231 97 L C 0.879 177.740 176.870 -0.015 0.000 1.153 97 L CA -0.161 54.772 54.840 0.156 0.000 0.933 97 L CB 0.067 42.149 42.059 0.039 0.000 1.175 97 L HN -0.174 nan 8.230 nan 0.000 0.473 98 D N 0.954 121.424 120.400 0.117 0.000 2.309 98 D HA -0.188 4.452 4.640 -0.001 0.000 0.212 98 D C 1.950 178.287 176.300 0.061 0.000 0.968 98 D CA 1.079 55.130 54.000 0.086 0.000 0.882 98 D CB -0.016 40.861 40.800 0.127 0.000 0.918 98 D HN 0.480 nan 8.370 nan 0.000 0.503 99 F N -0.170 119.844 119.950 0.106 0.000 2.293 99 F HA -0.004 4.523 4.527 -0.001 0.000 0.300 99 F C 1.747 177.596 175.800 0.082 0.000 1.086 99 F CA 0.539 58.571 58.000 0.054 0.000 1.375 99 F CB -0.869 38.144 39.000 0.023 0.000 1.045 99 F HN -0.113 nan 8.300 nan 0.000 0.516 100 L N 0.800 121.511 121.223 -0.854 0.000 2.187 100 L HA -0.202 4.138 4.340 -0.001 0.000 0.213 100 L C 2.678 179.552 176.870 0.006 0.000 1.100 100 L CA 1.557 56.128 54.840 -0.448 0.000 0.765 100 L CB -0.747 41.113 42.059 -0.332 0.000 0.904 100 L HN 0.255 nan 8.230 nan 0.000 0.437 101 K N -0.139 120.292 120.400 0.052 0.000 2.280 101 K HA -0.157 4.163 4.320 -0.001 0.000 0.202 101 K C 0.587 177.288 176.600 0.169 0.000 1.047 101 K CA 1.269 57.656 56.287 0.167 0.000 0.942 101 K CB 0.191 32.782 32.500 0.151 0.000 0.739 101 K HN 0.360 nan 8.250 nan 0.000 0.457 102 D N -1.017 119.449 120.400 0.109 0.000 2.503 102 D HA 0.091 4.731 4.640 -0.001 0.000 0.218 102 D C 0.707 177.030 176.300 0.037 0.000 1.183 102 D CA 0.086 54.144 54.000 0.096 0.000 0.827 102 D CB 1.024 41.870 40.800 0.075 0.000 1.034 102 D HN 0.174 nan 8.370 nan 0.000 0.510 103 A N 0.125 122.890 122.820 -0.092 0.000 2.206 103 A HA -0.020 4.300 4.320 -0.001 0.000 0.211 103 A C 0.229 177.517 177.584 -0.493 0.000 1.158 103 A CA 0.373 52.174 52.037 -0.393 0.000 0.761 103 A CB -0.340 18.219 19.000 -0.734 0.000 0.801 103 A HN 0.081 nan 8.150 nan 0.000 0.473 104 Y N -0.161 120.147 120.300 0.013 0.000 2.320 104 Y HA 0.587 5.137 4.550 -0.001 0.000 0.334 104 Y C 0.390 176.291 175.900 0.002 0.000 1.055 104 Y CA -0.592 57.536 58.100 0.046 0.000 1.143 104 Y CB 0.861 39.365 38.460 0.073 0.000 1.193 104 Y HN 0.381 nan 8.280 nan 0.000 0.477 105 E N 1.194 121.467 120.200 0.123 0.000 2.380 105 E HA 0.406 4.756 4.350 -0.001 0.000 0.281 105 E C -1.818 174.737 176.600 -0.075 0.000 0.999 105 E CA -0.837 55.524 56.400 -0.064 0.000 0.800 105 E CB 2.241 31.910 29.700 -0.051 0.000 1.228 105 E HN 0.437 nan 8.360 nan 0.000 0.436 106 V N 2.455 122.173 119.914 -0.327 0.000 2.843 106 V HA 0.569 4.689 4.120 -0.001 0.000 0.305 106 V C 0.334 176.367 176.094 -0.102 0.000 1.065 106 V CA 1.145 63.330 62.300 -0.192 0.000 1.116 106 V CB 0.897 32.509 31.823 -0.352 0.000 0.968 106 V HN 0.687 nan 8.190 nan 0.000 0.487 107 G N 3.911 112.778 108.800 0.111 0.000 2.552 107 G HA2 0.382 4.342 3.960 -0.001 0.000 0.324 107 G HA3 0.382 4.342 3.960 -0.001 0.000 0.324 107 G C 0.285 175.193 174.900 0.014 0.000 1.217 107 G CA -0.602 44.481 45.100 -0.029 0.000 0.989 107 G HN 0.770 nan 8.290 nan 0.000 0.490 108 K N -0.343 120.048 120.400 -0.016 0.000 2.209 108 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 108 K C 1.627 178.257 176.600 0.051 0.000 1.048 108 K CA 1.534 57.839 56.287 0.029 0.000 0.940 108 K CB 0.120 32.633 32.500 0.022 0.000 0.729 108 K HN 0.621 nan 8.250 nan 0.000 0.451 109 D N -0.553 119.891 120.400 0.074 0.000 2.363 109 D HA -0.025 4.614 4.640 -0.001 0.000 0.226 109 D C 1.117 177.457 176.300 0.068 0.000 1.020 109 D CA 0.859 54.907 54.000 0.079 0.000 0.892 109 D CB -0.082 40.784 40.800 0.110 0.000 0.900 109 D HN 0.269 nan 8.370 nan 0.000 0.531 110 G N 0.147 108.990 108.800 0.073 0.000 2.184 110 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.264 110 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.264 110 G C 0.355 175.277 174.900 0.037 0.000 0.975 110 G CA 0.187 45.310 45.100 0.040 0.000 0.642 110 G HN 0.507 nan 8.290 nan 0.000 0.536 111 R N -0.838 119.726 120.500 0.106 0.000 2.549 111 R HA 0.671 5.011 4.340 -0.001 0.000 0.267 111 R C 0.161 176.574 176.300 0.189 0.000 1.045 111 R CA -0.968 55.210 56.100 0.130 0.000 1.115 111 R CB 0.828 31.157 30.300 0.048 0.000 1.121 111 R HN 0.179 nan 8.270 nan 0.000 0.543 112 L N 1.921 123.291 121.223 0.246 0.000 2.367 112 L HA 0.137 4.476 4.340 -0.001 0.000 0.275 112 L C -0.467 176.419 176.870 0.027 0.000 1.129 112 L CA 0.652 55.584 54.840 0.154 0.000 0.839 112 L CB 0.192 42.296 42.059 0.075 0.000 1.133 112 L HN 0.447 nan 8.230 nan 0.000 0.453 113 H N 3.903 123.060 119.070 0.145 0.000 2.670 113 H HA 0.309 4.865 4.556 -0.001 0.000 0.361 113 H C -1.350 174.097 175.328 0.198 0.000 1.169 113 H CA -0.501 55.639 56.048 0.154 0.000 1.198 113 H CB 1.913 31.721 29.762 0.077 0.000 1.700 113 H HN 0.562 nan 8.280 nan 0.000 0.542 114 F N 2.274 122.297 119.950 0.122 0.000 2.404 114 F HA 0.326 4.853 4.527 -0.001 0.000 0.354 114 F C -0.675 175.115 175.800 -0.017 0.000 1.122 114 F CA -0.495 57.468 58.000 -0.062 0.000 1.080 114 F CB 0.419 39.378 39.000 -0.067 0.000 1.131 114 F HN 0.245 nan 8.300 nan 0.000 0.471 115 K N 6.567 126.660 120.400 -0.511 0.000 2.471 115 K HA 0.661 4.980 4.320 -0.001 0.000 0.252 115 K C -1.551 174.666 176.600 -0.638 0.000 0.938 115 K CA -1.052 54.969 56.287 -0.442 0.000 0.796 115 K CB 2.624 34.972 32.500 -0.253 0.000 1.161 115 K HN 0.436 nan 8.250 nan 0.000 0.425 116 V N -0.437 119.109 119.914 -0.613 0.000 2.789 116 V HA 0.585 4.705 4.120 -0.001 0.000 0.311 116 V C -1.373 174.338 176.094 -0.638 0.000 1.073 116 V CA -1.017 60.981 62.300 -0.503 0.000 0.921 116 V CB 0.877 32.581 31.823 -0.198 0.000 1.009 116 V HN 0.615 nan 8.190 nan 0.000 0.426 117 Y N 2.945 123.099 120.300 -0.243 0.000 2.409 117 Y HA 0.827 5.376 4.550 -0.001 0.000 0.339 117 Y C -0.519 175.197 175.900 -0.307 0.000 1.033 117 Y CA -0.906 57.112 58.100 -0.137 0.000 1.094 117 Y CB 2.070 40.433 38.460 -0.163 0.000 1.210 117 Y HN 0.648 nan 8.280 nan 0.000 0.456 118 F N 1.392 121.432 119.950 0.150 0.000 2.547 118 F HA 0.287 4.814 4.527 -0.001 0.000 0.316 118 F C -0.076 175.777 175.800 0.088 0.000 1.121 118 F CA -1.255 56.822 58.000 0.128 0.000 0.911 118 F CB 1.396 40.436 39.000 0.066 0.000 1.179 118 F HN 0.448 nan 8.300 nan 0.000 0.443 119 N N 2.131 120.982 118.700 0.251 0.000 2.452 119 N HA 0.089 4.828 4.740 -0.001 0.000 0.266 119 N C -0.420 175.197 175.510 0.178 0.000 1.175 119 N CA 0.368 53.526 53.050 0.180 0.000 0.945 119 N CB 1.544 40.115 38.487 0.141 0.000 1.063 119 N HN 0.596 nan 8.380 nan 0.000 0.472 120 V N 4.510 124.524 119.914 0.165 0.000 2.991 120 V HA 0.130 4.250 4.120 -0.001 0.000 0.355 120 V C 0.708 176.948 176.094 0.243 0.000 1.384 120 V CA -0.549 61.844 62.300 0.154 0.000 1.171 120 V CB -0.592 31.285 31.823 0.090 0.000 1.190 120 V HN 0.662 nan 8.190 nan 0.000 0.540 121 K N 1.133 121.661 120.400 0.213 0.000 2.455 121 K HA -0.047 4.273 4.320 -0.001 0.000 0.269 121 K C 0.706 177.449 176.600 0.238 0.000 0.972 121 K CA 0.749 57.146 56.287 0.184 0.000 0.938 121 K CB 0.162 32.741 32.500 0.131 0.000 0.931 121 K HN 0.502 nan 8.250 nan 0.000 0.507 122 N N 0.088 118.851 118.700 0.105 0.000 2.741 122 N HA -0.225 4.515 4.740 -0.001 0.000 0.250 122 N C -1.435 173.919 175.510 -0.260 0.000 1.115 122 N CA 1.346 54.362 53.050 -0.056 0.000 0.724 122 N CB -1.458 36.966 38.487 -0.105 0.000 1.090 122 N HN 0.380 nan 8.380 nan 0.000 0.558 123 F N 0.344 120.308 119.950 0.023 0.000 2.574 123 F HA 0.366 4.893 4.527 -0.001 0.000 0.313 123 F C 0.511 176.318 175.800 0.011 0.000 1.130 123 F CA -0.822 57.187 58.000 0.015 0.000 0.936 123 F CB 1.555 40.564 39.000 0.014 0.000 1.219 123 F HN -0.336 nan 8.300 nan 0.000 0.445 124 K N 1.575 122.072 120.400 0.162 0.000 2.174 124 K HA 0.533 4.852 4.320 -0.001 0.000 0.275 124 K C 0.752 177.417 176.600 0.108 0.000 1.015 124 K CA -0.152 56.194 56.287 0.099 0.000 0.933 124 K CB 1.459 33.990 32.500 0.051 0.000 1.025 124 K HN 0.766 nan 8.250 nan 0.000 0.463 125 A N 2.667 125.530 122.820 0.071 0.000 2.084 125 A HA -0.209 4.110 4.320 -0.001 0.000 0.221 125 A C 1.457 179.060 177.584 0.032 0.000 1.161 125 A CA 1.676 53.741 52.037 0.046 0.000 0.653 125 A CB -0.346 18.674 19.000 0.033 0.000 0.802 125 A HN 0.800 nan 8.150 nan 0.000 0.457 126 E N -0.210 120.011 120.200 0.036 0.000 2.371 126 E HA -0.011 4.338 4.350 -0.001 0.000 0.194 126 E C 1.568 178.185 176.600 0.029 0.000 1.012 126 E CA 0.820 57.234 56.400 0.023 0.000 0.860 126 E CB -0.035 29.676 29.700 0.018 0.000 0.811 126 E HN 0.764 nan 8.360 nan 0.000 0.502 127 E N 0.009 120.249 120.200 0.066 0.000 2.478 127 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 127 E C 0.024 176.660 176.600 0.060 0.000 1.045 127 E CA 0.106 56.565 56.400 0.098 0.000 0.868 127 E CB 0.374 30.200 29.700 0.210 0.000 0.885 127 E HN 0.251 nan 8.360 nan 0.000 0.505 128 I N 1.251 121.827 120.570 0.010 0.000 2.359 128 I HA 0.161 4.330 4.170 -0.001 0.000 0.294 128 I C -0.080 175.983 176.117 -0.089 0.000 0.987 128 I CA -0.315 60.939 61.300 -0.076 0.000 1.225 128 I CB 1.822 39.764 38.000 -0.097 0.000 1.366 128 I HN -0.200 nan 8.210 nan 0.000 0.466 129 T N 6.812 121.291 114.554 -0.125 0.000 2.863 129 T HA 0.675 5.024 4.350 -0.001 0.000 0.285 129 T C -0.355 174.260 174.700 -0.142 0.000 1.009 129 T CA -0.433 61.597 62.100 -0.118 0.000 0.989 129 T CB 1.680 70.477 68.868 -0.119 0.000 1.004 129 T HN 0.273 nan 8.240 nan 0.000 0.455 130 I N 3.265 123.763 120.570 -0.119 0.000 2.499 130 I HA 0.542 4.712 4.170 -0.001 0.000 0.288 130 I C -0.417 175.646 176.117 -0.089 0.000 1.048 130 I CA -0.878 60.348 61.300 -0.124 0.000 1.062 130 I CB 1.921 39.846 38.000 -0.126 0.000 1.238 130 I HN 0.586 nan 8.210 nan 0.000 0.426 131 K N 4.596 124.947 120.400 -0.082 0.000 2.532 131 K HA 0.904 5.223 4.320 -0.001 0.000 0.265 131 K C -1.766 174.804 176.600 -0.050 0.000 0.948 131 K CA -0.915 55.335 56.287 -0.061 0.000 0.842 131 K CB 2.444 34.907 32.500 -0.060 0.000 1.392 131 K HN 0.516 nan 8.250 nan 0.000 0.436 132 A N 1.758 124.552 122.820 -0.043 0.000 2.267 132 A HA 0.364 4.683 4.320 -0.001 0.000 0.315 132 A C -1.468 176.097 177.584 -0.030 0.000 1.297 132 A CA -0.483 51.531 52.037 -0.038 0.000 0.865 132 A CB 0.659 19.633 19.000 -0.044 0.000 1.165 132 A HN 0.761 nan 8.150 nan 0.000 0.513 133 D N 3.053 123.442 120.400 -0.019 0.000 2.440 133 D HA 0.464 5.104 4.640 -0.001 0.000 0.239 133 D C 0.483 176.789 176.300 0.011 0.000 1.084 133 D CA -0.008 53.990 54.000 -0.004 0.000 0.843 133 D CB 0.189 40.993 40.800 0.007 0.000 1.097 133 D HN 0.625 nan 8.370 nan 0.000 0.531 134 K N 2.251 122.654 120.400 0.005 0.000 1.791 134 K HA -0.251 4.068 4.320 -0.001 0.000 0.140 134 K C -0.043 176.563 176.600 0.009 0.000 1.312 134 K CA 1.248 57.544 56.287 0.015 0.000 0.382 134 K CB -0.928 31.599 32.500 0.045 0.000 0.635 134 K HN 0.408 nan 8.250 nan 0.000 0.838 135 N N 2.883 121.619 118.700 0.060 0.000 2.455 135 N HA 0.079 4.818 4.740 -0.001 0.000 0.258 135 N C -1.039 174.555 175.510 0.141 0.000 1.158 135 N CA 0.337 53.427 53.050 0.066 0.000 0.893 135 N CB 0.062 38.653 38.487 0.173 0.000 1.173 135 N HN 0.301 nan 8.380 nan 0.000 0.503 136 K N -0.986 119.461 120.400 0.077 0.000 2.464 136 K HA 0.446 4.766 4.320 -0.001 0.000 0.253 136 K C -1.249 175.338 176.600 -0.021 0.000 0.933 136 K CA -0.936 55.381 56.287 0.052 0.000 0.801 136 K CB 1.785 34.294 32.500 0.014 0.000 1.271 136 K HN -0.175 nan 8.250 nan 0.000 0.430 137 L N 2.953 124.158 121.223 -0.030 0.000 2.272 137 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 137 L C -1.417 175.398 176.870 -0.091 0.000 1.032 137 L CA -0.373 54.452 54.840 -0.025 0.000 0.810 137 L CB 1.610 43.712 42.059 0.072 0.000 1.205 137 L HN 0.601 nan 8.230 nan 0.000 0.422 138 V N 6.045 125.908 119.914 -0.085 0.000 2.384 138 V HA 0.478 4.598 4.120 -0.001 0.000 0.287 138 V C -0.341 175.688 176.094 -0.108 0.000 1.020 138 V CA -0.713 61.541 62.300 -0.077 0.000 0.850 138 V CB 1.624 33.446 31.823 -0.001 0.000 0.987 138 V HN 0.483 nan 8.190 nan 0.000 0.436 139 V N 5.921 125.746 119.914 -0.148 0.000 2.357 139 V HA 0.565 4.684 4.120 -0.001 0.000 0.284 139 V C 0.070 176.098 176.094 -0.110 0.000 1.018 139 V CA -0.589 61.563 62.300 -0.247 0.000 0.841 139 V CB 1.521 33.019 31.823 -0.542 0.000 0.991 139 V HN 0.868 nan 8.190 nan 0.000 0.437 140 R N 3.595 124.007 120.500 -0.148 0.000 2.476 140 R HA 0.794 5.134 4.340 -0.001 0.000 0.305 140 R C -0.703 175.479 176.300 -0.198 0.000 0.965 140 R CA -0.285 55.721 56.100 -0.156 0.000 0.867 140 R CB 1.836 31.922 30.300 -0.356 0.000 1.176 140 R HN 0.798 nan 8.270 nan 0.000 0.447 141 A N 3.298 125.984 122.820 -0.222 0.000 2.330 141 A HA 0.599 4.919 4.320 -0.001 0.000 0.329 141 A C -1.197 176.388 177.584 0.003 0.000 1.135 141 A CA -0.562 51.333 52.037 -0.236 0.000 0.817 141 A CB 1.878 20.373 19.000 -0.842 0.000 1.269 141 A HN 0.722 nan 8.150 nan 0.000 0.469 142 Q N 0.270 120.191 119.800 0.202 0.000 2.518 142 Q HA 0.370 4.709 4.340 -0.001 0.000 0.254 142 Q C -1.745 174.371 176.000 0.193 0.000 0.962 142 Q CA -0.547 55.382 55.803 0.210 0.000 0.982 142 Q CB 1.321 30.095 28.738 0.061 0.000 1.516 142 Q HN 0.864 nan 8.270 nan 0.000 0.426 143 K N 0.648 121.131 120.400 0.139 0.000 2.340 143 K HA 0.691 5.011 4.320 -0.001 0.000 0.244 143 K C -0.343 176.260 176.600 0.005 0.000 0.973 143 K CA -0.627 55.677 56.287 0.030 0.000 0.828 143 K CB 1.905 34.346 32.500 -0.097 0.000 1.226 143 K HN 0.613 nan 8.250 nan 0.000 0.437 144 S N 0.144 115.838 115.700 -0.010 0.000 2.608 144 S HA 0.071 4.541 4.470 -0.001 0.000 0.261 144 S C 1.135 175.723 174.600 -0.020 0.000 1.314 144 S CA -0.646 57.548 58.200 -0.010 0.000 0.992 144 S CB 0.915 64.108 63.200 -0.012 0.000 0.935 144 S HN 0.430 nan 8.310 nan 0.000 0.564 145 V N 0.454 120.360 119.914 -0.014 0.000 2.575 145 V HA 0.416 4.536 4.120 -0.001 0.000 0.242 145 V C 1.089 177.172 176.094 -0.019 0.000 1.045 145 V CA 1.375 63.666 62.300 -0.016 0.000 1.065 145 V CB -0.789 31.030 31.823 -0.007 0.000 0.717 145 V HN 1.110 nan 8.190 nan 0.000 0.467 146 A N -1.807 121.003 122.820 -0.016 0.000 2.587 146 A HA 0.551 4.871 4.320 -0.001 0.000 0.293 146 A C -0.952 176.623 177.584 -0.014 0.000 1.087 146 A CA -0.443 51.585 52.037 -0.016 0.000 0.692 146 A CB 1.025 20.018 19.000 -0.012 0.000 1.291 146 A HN 0.129 nan 8.150 nan 0.000 0.407 147 C N 0.712 120.004 119.300 -0.014 0.000 2.632 147 C HA 0.549 5.009 4.460 -0.001 0.000 0.415 147 C C 1.642 176.627 174.990 -0.009 0.000 1.332 147 C CA 1.449 60.460 59.018 -0.012 0.000 1.874 147 C CB -0.344 27.389 27.740 -0.012 0.000 2.596 147 C HN 2.218 nan 8.230 nan 0.000 0.590 148 G N 2.983 111.779 108.800 -0.007 0.000 2.157 148 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.248 148 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.248 148 G C -0.599 174.298 174.900 -0.005 0.000 0.979 148 G CA 0.428 45.525 45.100 -0.006 0.000 0.650 148 G HN 0.780 nan 8.290 nan 0.000 0.529 149 D N -1.210 119.186 120.400 -0.006 0.000 2.819 149 D HA 0.754 5.394 4.640 -0.001 0.000 0.232 149 D C 0.976 177.273 176.300 -0.005 0.000 1.160 149 D CA 0.432 54.429 54.000 -0.005 0.000 0.858 149 D CB 1.204 42.001 40.800 -0.005 0.000 1.610 149 D HN 0.456 nan 8.370 nan 0.000 0.481 150 A N 2.504 125.322 122.820 -0.004 0.000 2.067 150 A HA 0.437 4.757 4.320 -0.001 0.000 0.217 150 A C 1.235 178.817 177.584 -0.003 0.000 1.156 150 A CA 0.794 52.829 52.037 -0.004 0.000 0.683 150 A CB -0.597 18.401 19.000 -0.004 0.000 0.808 150 A HN 0.689 nan 8.150 nan 0.000 0.455 151 A N 0.541 123.360 122.820 -0.002 0.000 2.561 151 A HA 0.434 4.754 4.320 -0.001 0.000 0.234 151 A C 0.385 177.969 177.584 0.001 0.000 1.055 151 A CA 0.530 52.567 52.037 -0.000 0.000 0.756 151 A CB -0.143 18.857 19.000 0.000 0.000 0.986 151 A HN 0.358 nan 8.150 nan 0.000 0.505 152 M N 1.422 121.024 119.600 0.004 0.000 2.664 152 M HA 0.391 4.871 4.480 -0.001 0.000 0.314 152 M C 0.421 176.731 176.300 0.017 0.000 1.200 152 M CA -0.439 54.867 55.300 0.009 0.000 0.916 152 M CB 1.438 34.044 32.600 0.010 0.000 1.717 152 M HN 0.683 nan 8.290 nan 0.000 0.470 153 S N 0.354 116.069 115.700 0.025 0.000 2.634 153 S HA 0.175 4.644 4.470 -0.001 0.000 0.261 153 S C 0.056 174.687 174.600 0.052 0.000 1.271 153 S CA -0.690 57.531 58.200 0.036 0.000 0.985 153 S CB 0.636 63.860 63.200 0.040 0.000 0.968 153 S HN 0.581 nan 8.310 nan 0.000 0.568 154 E N 0.752 120.989 120.200 0.061 0.000 2.392 154 E HA 0.096 4.446 4.350 -0.001 0.000 0.264 154 E C -0.616 176.041 176.600 0.095 0.000 1.024 154 E CA -0.204 56.238 56.400 0.070 0.000 0.903 154 E CB 0.503 30.247 29.700 0.073 0.000 0.963 154 E HN 0.479 nan 8.360 nan 0.000 0.432 155 S N 1.942 117.690 115.700 0.080 0.000 2.562 155 S HA 0.167 4.637 4.470 -0.001 0.000 0.281 155 S C -0.128 174.564 174.600 0.154 0.000 1.333 155 S CA -0.677 57.569 58.200 0.076 0.000 1.052 155 S CB 0.883 64.065 63.200 -0.030 0.000 0.884 155 S HN 0.439 nan 8.310 nan 0.000 0.506 156 V N 0.102 120.095 119.914 0.131 0.000 2.919 156 V HA 1.104 5.224 4.120 -0.001 0.000 0.316 156 V C 0.308 176.488 176.094 0.143 0.000 1.077 156 V CA -0.279 62.099 62.300 0.128 0.000 0.977 156 V CB 1.464 33.326 31.823 0.066 0.000 1.039 156 V HN 1.004 nan 8.190 nan 0.000 0.441 157 G N 1.398 110.284 108.800 0.143 0.000 2.490 157 G HA2 0.728 4.687 3.960 -0.001 0.000 0.308 157 G HA3 0.728 4.687 3.960 -0.001 0.000 0.308 157 G C -1.567 173.316 174.900 -0.028 0.000 1.286 157 G CA -0.603 44.587 45.100 0.151 0.000 0.825 157 G HN 1.216 nan 8.290 nan 0.000 0.479 158 R N -0.825 119.629 120.500 -0.078 0.000 2.764 158 R HA 0.607 4.947 4.340 -0.001 0.000 0.250 158 R C -1.639 174.527 176.300 -0.223 0.000 1.122 158 R CA -0.254 55.752 56.100 -0.156 0.000 1.022 158 R CB 1.243 31.527 30.300 -0.027 0.000 1.266 158 R HN 0.737 nan 8.270 nan 0.000 0.454 159 S N 4.697 120.167 115.700 -0.383 0.000 2.500 159 S HA 0.783 5.252 4.470 -0.001 0.000 0.301 159 S C -0.509 173.686 174.600 -0.676 0.000 1.092 159 S CA -0.686 57.178 58.200 -0.560 0.000 1.030 159 S CB 0.777 63.481 63.200 -0.828 0.000 1.031 159 S HN 0.529 nan 8.310 nan 0.000 0.483 160 I N -0.507 119.805 120.570 -0.429 0.000 2.934 160 I HA 0.696 4.866 4.170 -0.001 0.000 0.306 160 I C -3.194 173.032 176.117 0.182 0.000 1.110 160 I CA -3.348 57.896 61.300 -0.094 0.000 1.019 160 I CB 2.068 40.026 38.000 -0.070 0.000 1.227 160 I HN 0.261 nan 8.210 nan 0.000 0.434 161 P HA 0.237 nan 4.420 nan 0.000 0.271 161 P C -1.074 176.484 177.300 0.429 0.000 1.216 161 P CA -0.033 63.403 63.100 0.559 0.000 0.771 161 P CB 0.639 32.669 31.700 0.551 0.000 0.864 162 L N 6.674 128.038 121.223 0.235 0.000 2.377 162 L HA 0.521 4.861 4.340 -0.001 0.000 0.270 162 L C -2.644 173.955 176.870 -0.453 0.000 0.991 162 L CA -2.781 51.971 54.840 -0.147 0.000 0.851 162 L CB 1.376 43.353 42.059 -0.137 0.000 1.218 162 L HN 0.190 nan 8.230 nan 0.000 0.420 163 P HA 0.101 nan 4.420 nan 0.000 0.264 163 P C -2.176 174.695 177.300 -0.716 0.000 1.183 163 P CA -0.727 61.767 63.100 -1.009 0.000 0.763 163 P CB 0.192 31.649 31.700 -0.403 0.000 0.807 164 P HA -0.195 nan 4.420 nan 0.000 0.219 164 P C 1.347 178.502 177.300 -0.241 0.000 1.146 164 P CA 1.613 64.489 63.100 -0.373 0.000 0.808 164 P CB -0.233 31.292 31.700 -0.291 0.000 0.779 165 S N -1.901 113.664 115.700 -0.224 0.000 2.481 165 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 165 S C 0.914 175.442 174.600 -0.119 0.000 0.996 165 S CA 0.177 58.295 58.200 -0.138 0.000 0.942 165 S CB -1.262 61.875 63.200 -0.106 0.000 0.768 165 S HN -0.121 nan 8.310 nan 0.000 0.520 166 V N 3.399 123.209 119.914 -0.173 0.000 2.585 166 V HA 0.140 4.260 4.120 -0.001 0.000 0.296 166 V C 0.430 176.470 176.094 -0.089 0.000 1.035 166 V CA -0.344 61.871 62.300 -0.141 0.000 1.084 166 V CB 0.618 32.263 31.823 -0.297 0.000 0.953 166 V HN 0.373 nan 8.190 nan 0.000 0.483 167 D N 4.812 125.199 120.400 -0.020 0.000 2.346 167 D HA 0.072 4.712 4.640 -0.001 0.000 0.260 167 D C 1.228 177.534 176.300 0.010 0.000 1.252 167 D CA -0.273 53.742 54.000 0.025 0.000 0.895 167 D CB 0.748 41.621 40.800 0.123 0.000 1.097 167 D HN 0.332 nan 8.370 nan 0.000 0.489 168 R N 3.219 123.697 120.500 -0.036 0.000 2.115 168 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 168 R C 1.069 177.314 176.300 -0.091 0.000 1.111 168 R CA 0.797 56.861 56.100 -0.059 0.000 0.976 168 R CB -0.533 29.727 30.300 -0.067 0.000 0.870 168 R HN 0.573 nan 8.270 nan 0.000 0.445 169 N N 0.195 118.802 118.700 -0.156 0.000 2.461 169 N HA -0.039 4.700 4.740 -0.001 0.000 0.188 169 N C -0.025 175.096 175.510 -0.648 0.000 1.134 169 N CA 0.272 53.102 53.050 -0.366 0.000 0.878 169 N CB 0.162 38.391 38.487 -0.430 0.000 0.972 169 N HN 0.263 nan 8.380 nan 0.000 0.456 170 H N 0.054 119.133 119.070 0.014 0.000 2.790 170 H HA 0.240 4.796 4.556 -0.001 0.000 0.232 170 H C -0.367 174.994 175.328 0.055 0.000 1.313 170 H CA -0.330 55.740 56.048 0.035 0.000 1.011 170 H CB 0.482 30.271 29.762 0.045 0.000 2.105 170 H HN 0.093 nan 8.280 nan 0.000 0.580 171 I N 2.873 123.493 120.570 0.083 0.000 2.496 171 I HA 0.041 4.210 4.170 -0.001 0.000 0.285 171 I C 0.464 176.625 176.117 0.073 0.000 1.080 171 I CA 0.056 61.406 61.300 0.084 0.000 1.404 171 I CB 0.883 38.906 38.000 0.039 0.000 1.403 171 I HN 0.259 nan 8.210 nan 0.000 0.539 172 Q N 5.823 125.671 119.800 0.080 0.000 2.365 172 Q HA 0.841 5.181 4.340 -0.001 0.000 0.269 172 Q C -1.461 174.557 176.000 0.029 0.000 1.061 172 Q CA -1.090 54.745 55.803 0.052 0.000 0.816 172 Q CB 2.583 31.356 28.738 0.058 0.000 1.325 172 Q HN 0.665 nan 8.270 nan 0.000 0.446 173 A N 1.896 124.724 122.820 0.012 0.000 2.356 173 A HA 0.786 5.106 4.320 -0.001 0.000 0.310 173 A C -0.916 176.672 177.584 0.007 0.000 1.075 173 A CA -0.572 51.464 52.037 -0.001 0.000 0.746 173 A CB 2.108 21.090 19.000 -0.030 0.000 1.221 173 A HN 0.670 nan 8.150 nan 0.000 0.443 174 T N 2.647 117.211 114.554 0.018 0.000 2.921 174 T HA 0.497 4.847 4.350 -0.001 0.000 0.297 174 T C -0.613 174.116 174.700 0.050 0.000 1.013 174 T CA -0.142 61.977 62.100 0.032 0.000 0.990 174 T CB 0.845 69.736 68.868 0.038 0.000 1.023 174 T HN 0.485 nan 8.240 nan 0.000 0.447 175 I N 3.703 124.303 120.570 0.049 0.000 2.321 175 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 175 I C 1.519 177.678 176.117 0.070 0.000 0.998 175 I CA -0.761 60.579 61.300 0.066 0.000 1.227 175 I CB 1.563 39.599 38.000 0.060 0.000 1.368 175 I HN 0.722 nan 8.210 nan 0.000 0.466 176 T N 0.732 115.337 114.554 0.085 0.000 2.773 176 T HA 0.040 4.390 4.350 -0.001 0.000 0.337 176 T C 1.322 176.066 174.700 0.073 0.000 1.086 176 T CA 0.303 62.450 62.100 0.079 0.000 0.998 176 T CB 0.658 69.579 68.868 0.089 0.000 1.281 176 T HN 0.742 nan 8.240 nan 0.000 0.525 177 T N -2.084 112.511 114.554 0.068 0.000 3.051 177 T HA 0.052 4.401 4.350 -0.001 0.000 0.255 177 T C 0.889 175.629 174.700 0.067 0.000 1.085 177 T CA 0.587 62.722 62.100 0.059 0.000 1.109 177 T CB -0.371 68.525 68.868 0.047 0.000 0.921 177 T HN 0.762 nan 8.240 nan 0.000 0.488 178 D N 1.459 121.911 120.400 0.087 0.000 2.587 178 D HA 0.092 4.732 4.640 -0.001 0.000 0.233 178 D C -0.439 175.936 176.300 0.126 0.000 1.213 178 D CA -0.423 53.638 54.000 0.100 0.000 0.827 178 D CB -0.768 40.104 40.800 0.121 0.000 1.006 178 D HN 0.279 nan 8.370 nan 0.000 0.490 179 D N -0.057 120.409 120.400 0.110 0.000 2.746 179 D HA -0.130 4.509 4.640 -0.001 0.000 0.241 179 D C -0.805 175.578 176.300 0.138 0.000 1.140 179 D CA 0.398 54.471 54.000 0.121 0.000 0.707 179 D CB -1.140 39.732 40.800 0.121 0.000 1.034 179 D HN 0.204 nan 8.370 nan 0.000 0.423 180 V N 1.626 121.620 119.914 0.132 0.000 2.380 180 V HA 0.241 4.361 4.120 -0.001 0.000 0.286 180 V C 0.667 176.861 176.094 0.167 0.000 1.015 180 V CA -0.791 61.596 62.300 0.145 0.000 0.834 180 V CB 2.158 34.035 31.823 0.090 0.000 1.009 180 V HN 0.253 nan 8.190 nan 0.000 0.428 181 L N 6.211 127.546 121.223 0.188 0.000 2.433 181 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 181 L C -0.602 176.395 176.870 0.212 0.000 1.128 181 L CA 0.164 55.095 54.840 0.152 0.000 0.875 181 L CB 1.100 43.209 42.059 0.083 0.000 1.171 181 L HN 0.440 nan 8.230 nan 0.000 0.463 182 V N 7.087 127.077 119.914 0.127 0.000 2.398 182 V HA 0.423 4.543 4.120 -0.001 0.000 0.286 182 V C 0.239 176.322 176.094 -0.018 0.000 1.026 182 V CA -0.443 61.874 62.300 0.029 0.000 0.868 182 V CB 1.740 33.612 31.823 0.081 0.000 0.982 182 V HN 0.562 nan 8.190 nan 0.000 0.443 183 I N 4.672 125.205 120.570 -0.062 0.000 2.418 183 I HA 0.547 4.717 4.170 -0.001 0.000 0.287 183 I C -0.217 175.888 176.117 -0.020 0.000 1.008 183 I CA -0.369 60.934 61.300 0.004 0.000 1.104 183 I CB 1.790 39.846 38.000 0.092 0.000 1.264 183 I HN 0.650 nan 8.210 nan 0.000 0.438 184 E N 4.746 124.965 120.200 0.032 0.000 2.336 184 E HA 0.897 5.246 4.350 -0.001 0.000 0.267 184 E C -1.131 175.596 176.600 0.212 0.000 0.906 184 E CA -1.113 55.343 56.400 0.093 0.000 0.781 184 E CB 3.019 32.726 29.700 0.011 0.000 1.261 184 E HN 0.667 nan 8.360 nan 0.000 0.436 185 A N 1.949 124.985 122.820 0.360 0.000 2.565 185 A HA 0.482 4.801 4.320 -0.001 0.000 0.298 185 A C -2.858 174.878 177.584 0.253 0.000 1.062 185 A CA -1.215 51.013 52.037 0.319 0.000 0.723 185 A CB 1.317 20.438 19.000 0.202 0.000 1.282 185 A HN 0.361 nan 8.150 nan 0.000 0.400 186 P HA 0.407 nan 4.420 nan 0.000 0.274 186 P C -0.431 176.800 177.300 -0.116 0.000 1.246 186 P CA -0.098 62.747 63.100 -0.426 0.000 0.795 186 P CB 1.042 32.509 31.700 -0.388 0.000 1.006 187 V N 2.300 122.152 119.914 -0.103 0.000 2.427 187 V HA 0.202 4.322 4.120 -0.001 0.000 0.286 187 V C 0.535 176.592 176.094 -0.060 0.000 1.034 187 V CA -0.561 61.717 62.300 -0.037 0.000 0.893 187 V CB 0.424 32.247 31.823 0.000 0.000 0.982 187 V HN 0.463 nan 8.190 nan 0.000 0.452 188 N N 4.118 122.786 118.700 -0.053 0.000 2.411 188 N HA 0.254 4.994 4.740 -0.001 0.000 0.259 188 N C -0.200 175.269 175.510 -0.068 0.000 1.103 188 N CA -0.284 52.741 53.050 -0.041 0.000 0.954 188 N CB 0.168 38.637 38.487 -0.031 0.000 1.085 188 N HN 0.763 nan 8.380 nan 0.000 0.485 189 E N -0.697 119.473 120.200 -0.050 0.000 2.230 189 E HA -0.179 4.170 4.350 -0.001 0.000 0.206 189 E C -2.330 174.162 176.600 -0.180 0.000 1.309 189 E CA -0.097 56.260 56.400 -0.070 0.000 0.697 189 E CB -1.328 28.351 29.700 -0.034 0.000 1.146 189 E HN 0.511 nan 8.360 nan 0.000 0.363 190 P HA 0.030 nan 4.420 nan 0.000 0.279 190 P C -0.060 177.001 177.300 -0.399 0.000 1.276 190 P CA -0.515 62.338 63.100 -0.413 0.000 0.801 190 P CB 0.640 32.000 31.700 -0.567 0.000 1.127 191 N N 0.096 118.636 118.700 -0.266 0.000 2.971 191 N HA -0.002 4.738 4.740 -0.001 0.000 0.294 191 N C 0.842 176.296 175.510 -0.094 0.000 1.210 191 N CA 0.033 53.004 53.050 -0.132 0.000 1.157 191 N CB -1.115 37.325 38.487 -0.077 0.000 1.450 191 N HN 0.219 nan 8.380 nan 0.000 0.527 192 Y N 1.143 121.434 120.300 -0.015 0.000 2.114 192 Y HA -0.262 4.287 4.550 -0.001 0.000 0.282 192 Y C 2.317 178.219 175.900 0.003 0.000 1.165 192 Y CA 1.511 59.607 58.100 -0.007 0.000 1.148 192 Y CB -0.111 38.348 38.460 -0.002 0.000 0.972 192 Y HN 0.380 nan 8.280 nan 0.000 0.504 193 K N -0.110 120.396 120.400 0.177 0.000 2.103 193 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 193 K C 1.912 178.559 176.600 0.077 0.000 1.048 193 K CA 1.312 57.663 56.287 0.107 0.000 0.930 193 K CB -0.258 32.289 32.500 0.078 0.000 0.716 193 K HN 0.280 nan 8.250 nan 0.000 0.444 194 A N 0.744 123.599 122.820 0.060 0.000 2.275 194 A HA 0.195 4.515 4.320 -0.001 0.000 0.212 194 A C 0.728 178.337 177.584 0.042 0.000 1.201 194 A CA -0.275 51.789 52.037 0.045 0.000 0.843 194 A CB -0.110 18.909 19.000 0.032 0.000 0.873 194 A HN 0.212 nan 8.150 nan 0.000 0.492 195 I N 1.398 121.994 120.570 0.044 0.000 2.618 195 I HA 0.045 4.214 4.170 -0.001 0.000 0.284 195 I C -0.244 175.901 176.117 0.047 0.000 1.146 195 I CA 0.410 61.730 61.300 0.033 0.000 1.425 195 I CB 0.628 38.648 38.000 0.034 0.000 1.383 195 I HN 0.026 nan 8.210 nan 0.000 0.562 196 K N 8.215 128.636 120.400 0.035 0.000 2.579 196 K HA 0.498 4.817 4.320 -0.001 0.000 0.250 196 K C -0.961 175.651 176.600 0.019 0.000 0.952 196 K CA -0.534 55.773 56.287 0.034 0.000 0.857 196 K CB 1.766 34.281 32.500 0.025 0.000 1.123 196 K HN 0.469 nan 8.250 nan 0.000 0.433 197 L N 1.870 123.118 121.223 0.043 0.000 2.334 197 L HA 0.523 4.863 4.340 -0.001 0.000 0.277 197 L C 0.483 177.381 176.870 0.047 0.000 1.075 197 L CA -0.481 54.390 54.840 0.052 0.000 0.804 197 L CB 1.333 43.446 42.059 0.090 0.000 1.174 197 L HN 0.704 nan 8.230 nan 0.000 0.438 198 S N 1.226 116.933 115.700 0.012 0.000 2.537 198 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 198 S C -2.341 172.239 174.600 -0.034 0.000 1.148 198 S CA -0.959 57.226 58.200 -0.025 0.000 0.868 198 S CB 2.170 65.301 63.200 -0.114 0.000 1.115 198 S HN 0.407 nan 8.310 nan 0.000 0.461 199 P HA -0.147 nan 4.420 nan 0.000 0.217 199 P C 1.286 178.543 177.300 -0.072 0.000 1.150 199 P CA 1.492 64.577 63.100 -0.024 0.000 0.832 199 P CB 0.050 31.734 31.700 -0.027 0.000 0.787 200 E N 1.863 121.985 120.200 -0.129 0.000 2.046 200 E HA -0.156 4.193 4.350 -0.001 0.000 0.190 200 E C 1.581 178.016 176.600 -0.274 0.000 0.982 200 E CA 1.278 57.573 56.400 -0.175 0.000 0.800 200 E CB -0.743 28.836 29.700 -0.202 0.000 0.756 200 E HN 0.282 nan 8.360 nan 0.000 0.449 201 K N 0.418 120.549 120.400 -0.449 0.000 2.379 201 K HA 0.203 4.523 4.320 -0.001 0.000 0.194 201 K C 1.234 177.622 176.600 -0.354 0.000 1.031 201 K CA 0.409 56.228 56.287 -0.780 0.000 1.037 201 K CB 0.586 32.266 32.500 -1.367 0.000 0.824 201 K HN 0.338 nan 8.250 nan 0.000 0.516 202 G N 2.057 110.763 108.800 -0.157 0.000 2.609 202 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.288 202 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.288 202 G C -0.609 174.299 174.900 0.013 0.000 1.211 202 G CA 0.064 45.162 45.100 -0.004 0.000 0.963 202 G HN 0.200 nan 8.290 nan 0.000 0.541 203 L N 1.875 123.141 121.223 0.071 0.000 2.262 203 L HA 0.816 5.155 4.340 -0.001 0.000 0.288 203 L C 0.529 177.436 176.870 0.063 0.000 1.035 203 L CA 0.698 55.563 54.840 0.042 0.000 0.820 203 L CB 0.753 42.806 42.059 -0.010 0.000 1.204 203 L HN 1.512 nan 8.230 nan 0.000 0.424 204 A N 4.967 127.809 122.820 0.036 0.000 2.350 204 A HA 0.861 5.181 4.320 -0.001 0.000 0.318 204 A C -1.114 176.522 177.584 0.087 0.000 1.132 204 A CA -0.582 51.520 52.037 0.109 0.000 0.811 204 A CB 1.079 20.097 19.000 0.031 0.000 1.313 204 A HN 0.558 nan 8.150 nan 0.000 0.454 205 I N 0.315 120.962 120.570 0.128 0.000 2.509 205 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 205 I C 0.031 176.206 176.117 0.096 0.000 1.020 205 I CA 0.021 61.371 61.300 0.083 0.000 1.088 205 I CB 2.093 40.130 38.000 0.061 0.000 1.267 205 I HN 0.741 nan 8.210 nan 0.000 0.430 206 Q N 7.901 127.744 119.800 0.072 0.000 2.347 206 Q HA 0.474 4.814 4.340 -0.001 0.000 0.262 206 Q C -2.405 173.633 176.000 0.062 0.000 0.980 206 Q CA -1.888 53.960 55.803 0.074 0.000 0.867 206 Q CB 1.416 30.193 28.738 0.065 0.000 1.242 206 Q HN 0.313 nan 8.270 nan 0.000 0.453 207 P HA -0.025 nan 4.420 nan 0.000 0.270 207 P C -0.885 176.443 177.300 0.048 0.000 1.227 207 P CA -0.034 63.096 63.100 0.051 0.000 0.788 207 P CB 0.975 32.708 31.700 0.055 0.000 0.926 208 S N -0.122 115.601 115.700 0.037 0.000 2.532 208 S HA 0.271 4.740 4.470 -0.001 0.000 0.301 208 S C -0.370 174.251 174.600 0.034 0.000 1.083 208 S CA -0.623 57.599 58.200 0.036 0.000 1.025 208 S CB 1.260 64.478 63.200 0.031 0.000 1.056 208 S HN 0.487 nan 8.310 nan 0.000 0.494 209 E N 2.378 122.600 120.200 0.036 0.000 2.046 209 E HA 0.464 4.813 4.350 -0.001 0.000 0.279 209 E C -0.708 175.908 176.600 0.027 0.000 0.989 209 E CA -0.624 55.797 56.400 0.034 0.000 0.798 209 E CB 0.507 30.231 29.700 0.039 0.000 1.086 209 E HN 0.484 nan 8.360 nan 0.000 0.399 210 V N 2.302 122.230 119.914 0.023 0.000 2.919 210 V HA 0.319 4.438 4.120 -0.001 0.000 0.316 210 V C 0.922 177.027 176.094 0.018 0.000 1.077 210 V CA -0.669 61.643 62.300 0.020 0.000 0.977 210 V CB 1.932 33.766 31.823 0.019 0.000 1.039 210 V HN 0.727 nan 8.190 nan 0.000 0.441 211 Q N 1.226 121.037 119.800 0.017 0.000 2.187 211 Q HA 0.034 4.373 4.340 -0.001 0.000 0.199 211 Q C 0.587 176.596 176.000 0.014 0.000 0.957 211 Q CA 1.330 57.142 55.803 0.015 0.000 0.857 211 Q CB -0.126 28.620 28.738 0.015 0.000 0.929 211 Q HN 0.922 nan 8.270 nan 0.000 0.453 212 E N 1.565 121.773 120.200 0.014 0.000 2.070 212 E HA 0.247 4.597 4.350 -0.001 0.000 0.261 212 E C -1.012 175.596 176.600 0.012 0.000 0.926 212 E CA -0.318 56.089 56.400 0.013 0.000 0.760 212 E CB 0.507 30.215 29.700 0.013 0.000 1.133 212 E HN 0.073 nan 8.360 nan 0.000 0.420 213 R N 3.290 123.797 120.500 0.011 0.000 2.480 213 R HA -0.023 4.316 4.340 -0.001 0.000 0.303 213 R C 0.730 177.037 176.300 0.011 0.000 0.985 213 R CA 0.255 56.362 56.100 0.011 0.000 1.051 213 R CB 0.580 30.887 30.300 0.011 0.000 0.935 213 R HN 0.620 nan 8.270 nan 0.000 0.410 214 Q N 2.180 121.987 119.800 0.010 0.000 2.339 214 Q HA 0.117 4.456 4.340 -0.001 0.000 0.205 214 Q C 0.427 176.435 176.000 0.013 0.000 0.925 214 Q CA 0.760 56.570 55.803 0.010 0.000 0.898 214 Q CB 0.352 29.095 28.738 0.009 0.000 1.013 214 Q HN 0.516 nan 8.270 nan 0.000 0.504 215 L N 0.978 122.208 121.223 0.012 0.000 2.334 215 L HA 0.491 4.830 4.340 -0.001 0.000 0.277 215 L C 0.191 177.088 176.870 0.044 0.000 1.075 215 L CA -0.962 53.891 54.840 0.022 0.000 0.804 215 L CB 1.071 43.127 42.059 -0.004 0.000 1.174 215 L HN -0.085 nan 8.230 nan 0.000 0.438 216 A N 2.927 125.794 122.820 0.078 0.000 2.407 216 A HA 0.472 4.791 4.320 -0.001 0.000 0.248 216 A C -0.208 177.469 177.584 0.154 0.000 1.082 216 A CA -0.294 51.793 52.037 0.083 0.000 0.785 216 A CB 0.488 19.517 19.000 0.047 0.000 1.020 216 A HN 0.451 nan 8.150 nan 0.000 0.489 217 V N 3.517 123.482 119.914 0.085 0.000 2.313 217 V HA 0.192 4.312 4.120 -0.001 0.000 0.278 217 V C 0.595 176.709 176.094 0.033 0.000 1.017 217 V CA -0.322 62.031 62.300 0.089 0.000 0.823 217 V CB 0.922 32.770 31.823 0.041 0.000 1.010 217 V HN 0.990 nan 8.190 nan 0.000 0.443 218 K N 2.664 123.068 120.400 0.008 0.000 2.476 218 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 218 K C 0.189 176.768 176.600 -0.035 0.000 1.025 218 K CA -0.165 56.076 56.287 -0.076 0.000 1.138 218 K CB -0.191 32.174 32.500 -0.226 0.000 0.860 218 K HN 0.712 nan 8.250 nan 0.000 0.515 219 N N 2.432 121.132 118.700 -0.001 0.000 2.669 219 N HA -0.212 4.528 4.740 -0.001 0.000 0.266 219 N C -1.510 173.994 175.510 -0.011 0.000 1.024 219 N CA 1.294 54.341 53.050 -0.005 0.000 0.766 219 N CB -0.860 37.620 38.487 -0.012 0.000 0.898 219 N HN 0.402 nan 8.380 nan 0.000 0.548 220 K N -1.323 119.076 120.400 -0.001 0.000 2.582 220 K HA 0.374 4.693 4.320 -0.001 0.000 0.259 220 K C -0.996 175.604 176.600 0.000 0.000 0.973 220 K CA -0.692 55.590 56.287 -0.008 0.000 0.880 220 K CB 1.036 33.523 32.500 -0.022 0.000 1.310 220 K HN 0.099 nan 8.250 nan 0.000 0.443 221 E N 1.490 121.683 120.200 -0.011 0.000 2.392 221 E HA 0.528 4.878 4.350 -0.001 0.000 0.256 221 E C 0.374 176.963 176.600 -0.018 0.000 1.145 221 E CA 0.809 57.197 56.400 -0.020 0.000 0.929 221 E CB 0.644 30.329 29.700 -0.024 0.000 0.998 221 E HN 0.973 nan 8.360 nan 0.000 0.442 222 G N 0.209 108.985 108.800 -0.041 0.000 2.655 222 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.680 222 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.680 222 G C -1.273 173.517 174.900 -0.183 0.000 1.302 222 G CA -0.533 44.534 45.100 -0.056 0.000 0.872 222 G HN 0.456 nan 8.290 nan 0.000 0.540 223 L N 0.392 121.476 121.223 -0.231 0.000 2.395 223 L HA 0.860 5.199 4.340 -0.001 0.000 0.269 223 L C 0.347 177.163 176.870 -0.090 0.000 1.133 223 L CA 0.211 54.889 54.840 -0.270 0.000 0.812 223 L CB 1.394 43.292 42.059 -0.270 0.000 1.125 223 L HN 0.952 nan 8.230 nan 0.000 0.452 224 E N 3.535 123.699 120.200 -0.059 0.000 2.321 224 E HA 0.338 4.688 4.350 -0.001 0.000 0.281 224 E C -1.715 174.874 176.600 -0.019 0.000 0.910 224 E CA -0.721 55.663 56.400 -0.027 0.000 0.770 224 E CB 1.394 31.078 29.700 -0.028 0.000 1.225 224 E HN 0.531 nan 8.360 nan 0.000 0.417 225 I N 4.441 124.997 120.570 -0.023 0.000 2.291 225 I HA 0.151 4.321 4.170 -0.001 0.000 0.292 225 I C -0.441 175.664 176.117 -0.021 0.000 1.064 225 I CA -0.391 60.899 61.300 -0.018 0.000 1.269 225 I CB 1.167 39.156 38.000 -0.018 0.000 1.418 225 I HN 0.300 nan 8.210 nan 0.000 0.485 226 V N 5.899 125.804 119.914 -0.015 0.000 2.461 226 V HA 0.346 4.465 4.120 -0.001 0.000 0.275 226 V C 0.549 176.635 176.094 -0.014 0.000 1.047 226 V CA -0.389 61.896 62.300 -0.026 0.000 0.955 226 V CB 0.972 32.778 31.823 -0.028 0.000 0.988 226 V HN 0.684 nan 8.190 nan 0.000 0.471 227 T N 4.679 119.222 114.554 -0.018 0.000 2.794 227 T HA 0.684 5.034 4.350 -0.001 0.000 0.280 227 T C 0.254 174.947 174.700 -0.012 0.000 0.987 227 T CA -0.135 61.958 62.100 -0.011 0.000 0.993 227 T CB 1.599 70.460 68.868 -0.011 0.000 0.939 227 T HN 0.928 nan 8.240 nan 0.000 0.449 228 A N 1.766 124.583 122.820 -0.006 0.000 2.269 228 A HA 0.493 4.813 4.320 -0.001 0.000 0.319 228 A C 1.469 179.049 177.584 -0.006 0.000 1.110 228 A CA -0.614 51.418 52.037 -0.007 0.000 0.847 228 A CB 0.402 19.400 19.000 -0.003 0.000 1.161 228 A HN 1.000 nan 8.150 nan 0.000 0.497 229 E N 0.359 120.555 120.200 -0.007 0.000 2.086 229 E HA -0.288 4.061 4.350 -0.001 0.000 0.200 229 E C 1.034 177.631 176.600 -0.004 0.000 1.012 229 E CA 1.935 58.331 56.400 -0.006 0.000 0.812 229 E CB -0.159 29.538 29.700 -0.007 0.000 0.743 229 E HN 0.805 nan 8.360 nan 0.000 0.453 230 D N -1.476 118.923 120.400 -0.002 0.000 2.378 230 D HA -0.089 4.551 4.640 -0.001 0.000 0.222 230 D C 1.364 177.665 176.300 0.003 0.000 0.980 230 D CA 1.149 55.149 54.000 -0.000 0.000 0.907 230 D CB 0.302 41.102 40.800 -0.000 0.000 0.899 230 D HN 0.470 nan 8.370 nan 0.000 0.527 231 G N -0.197 108.604 108.800 0.003 0.000 2.238 231 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 231 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 231 G C 0.392 175.299 174.900 0.011 0.000 0.996 231 G CA 0.146 45.250 45.100 0.006 0.000 0.632 231 G HN 0.420 nan 8.290 nan 0.000 0.503 232 S N 1.149 116.856 115.700 0.011 0.000 2.563 232 S HA 0.452 4.921 4.470 -0.001 0.000 0.284 232 S C 0.334 174.944 174.600 0.017 0.000 1.331 232 S CA 0.424 58.635 58.200 0.018 0.000 1.047 232 S CB 1.021 64.229 63.200 0.014 0.000 0.859 232 S HN 0.505 nan 8.310 nan 0.000 0.514 233 K N 1.790 122.205 120.400 0.026 0.000 2.375 233 K HA 0.518 4.838 4.320 -0.001 0.000 0.249 233 K C -0.722 175.894 176.600 0.027 0.000 0.942 233 K CA -0.901 55.398 56.287 0.020 0.000 0.806 233 K CB 1.882 34.392 32.500 0.016 0.000 1.227 233 K HN 0.676 nan 8.250 nan 0.000 0.430 234 K N 1.860 122.270 120.400 0.018 0.000 2.551 234 K HA 0.445 4.765 4.320 -0.001 0.000 0.269 234 K C -0.727 175.882 176.600 0.013 0.000 0.949 234 K CA -0.927 55.372 56.287 0.021 0.000 0.849 234 K CB 1.298 33.813 32.500 0.024 0.000 1.411 234 K HN 0.630 nan 8.250 nan 0.000 0.432 235 I N -0.494 120.077 120.570 0.001 0.000 2.396 235 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 235 I C -0.700 175.416 176.117 -0.002 0.000 0.999 235 I CA -0.480 60.808 61.300 -0.020 0.000 1.310 235 I CB 1.269 39.232 38.000 -0.062 0.000 1.404 235 I HN 0.652 nan 8.210 nan 0.000 0.496 236 H N 7.122 126.125 119.070 -0.112 0.000 2.727 236 H HA 0.521 5.077 4.556 -0.001 0.000 0.330 236 H C -2.177 173.047 175.328 -0.174 0.000 0.986 236 H CA -0.776 55.203 56.048 -0.115 0.000 1.251 236 H CB 2.103 31.814 29.762 -0.085 0.000 1.493 236 H HN 0.692 nan 8.280 nan 0.000 0.515 237 L N 4.874 125.830 121.223 -0.446 0.000 2.341 237 L HA 0.426 4.765 4.340 -0.001 0.000 0.278 237 L C -0.716 175.911 176.870 -0.406 0.000 1.005 237 L CA -0.269 54.322 54.840 -0.416 0.000 0.818 237 L CB 1.679 43.449 42.059 -0.481 0.000 1.259 237 L HN 0.678 nan 8.230 nan 0.000 0.418 238 E N 5.293 125.346 120.200 -0.245 0.000 2.210 238 E HA 0.675 5.024 4.350 -0.001 0.000 0.266 238 E C -1.591 174.936 176.600 -0.122 0.000 0.883 238 E CA -0.577 55.732 56.400 -0.151 0.000 0.761 238 E CB 2.080 31.767 29.700 -0.021 0.000 1.156 238 E HN 0.533 nan 8.360 nan 0.000 0.412 239 L N 2.728 123.882 121.223 -0.114 0.000 2.464 239 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 239 L C -0.652 176.137 176.870 -0.134 0.000 0.965 239 L CA -0.896 53.873 54.840 -0.120 0.000 0.833 239 L CB 2.102 44.082 42.059 -0.131 0.000 1.296 239 L HN 0.257 nan 8.230 nan 0.000 0.405 240 K N 2.999 123.315 120.400 -0.139 0.000 2.276 240 K HA 0.515 4.834 4.320 -0.001 0.000 0.285 240 K C -0.544 175.926 176.600 -0.216 0.000 1.062 240 K CA -0.441 55.767 56.287 -0.132 0.000 0.918 240 K CB 1.731 34.171 32.500 -0.100 0.000 1.055 240 K HN 0.426 nan 8.250 nan 0.000 0.477 241 V N -0.553 119.241 119.914 -0.200 0.000 2.715 241 V HA 0.310 4.429 4.120 -0.001 0.000 0.310 241 V C -0.330 175.712 176.094 -0.086 0.000 1.054 241 V CA -1.230 60.898 62.300 -0.287 0.000 0.928 241 V CB 1.776 33.408 31.823 -0.318 0.000 1.007 241 V HN 0.716 nan 8.190 nan 0.000 0.437 242 D N 4.842 125.240 120.400 -0.003 0.000 2.488 242 D HA 0.195 4.835 4.640 -0.001 0.000 0.238 242 D C -1.055 175.347 176.300 0.169 0.000 1.138 242 D CA -0.812 53.239 54.000 0.086 0.000 0.873 242 D CB 1.377 42.271 40.800 0.157 0.000 1.183 242 D HN 0.524 nan 8.370 nan 0.000 0.458 243 P HA -0.203 nan 4.420 nan 0.000 0.220 243 P C 0.410 177.823 177.300 0.189 0.000 1.144 243 P CA 1.452 64.608 63.100 0.094 0.000 0.800 243 P CB -0.112 31.618 31.700 0.050 0.000 0.772 244 H N -2.199 116.886 119.070 0.025 0.000 2.559 244 H HA 0.066 4.622 4.556 -0.001 0.000 0.273 244 H C 0.202 175.406 175.328 -0.207 0.000 1.000 244 H CA -0.499 55.483 56.048 -0.110 0.000 1.195 244 H CB -0.406 29.232 29.762 -0.207 0.000 1.368 244 H HN 0.140 nan 8.280 nan 0.000 0.592 245 F N 1.359 121.399 119.950 0.150 0.000 2.411 245 F HA 0.356 4.882 4.527 -0.001 0.000 0.355 245 F C 0.511 176.367 175.800 0.094 0.000 1.117 245 F CA -0.793 57.282 58.000 0.125 0.000 1.139 245 F CB 0.744 39.845 39.000 0.170 0.000 1.120 245 F HN 0.013 nan 8.300 nan 0.000 0.493 246 A N 5.889 128.831 122.820 0.203 0.000 2.293 246 A HA 0.513 4.832 4.320 -0.001 0.000 0.302 246 A C -1.745 175.932 177.584 0.156 0.000 1.119 246 A CA -1.602 50.519 52.037 0.139 0.000 0.823 246 A CB 0.620 19.666 19.000 0.077 0.000 1.097 246 A HN 0.561 nan 8.150 nan 0.000 0.491 247 P HA -0.255 nan 4.420 nan 0.000 0.216 247 P C 1.002 178.361 177.300 0.099 0.000 1.154 247 P CA 2.188 65.349 63.100 0.103 0.000 0.865 247 P CB 0.051 31.795 31.700 0.074 0.000 0.789 248 K N -1.364 119.088 120.400 0.085 0.000 2.555 248 K HA -0.053 4.266 4.320 -0.001 0.000 0.193 248 K C 0.592 177.243 176.600 0.085 0.000 1.032 248 K CA 1.126 57.457 56.287 0.074 0.000 1.004 248 K CB -0.407 32.126 32.500 0.055 0.000 0.804 248 K HN 0.138 nan 8.250 nan 0.000 0.496 249 D N 1.149 121.623 120.400 0.123 0.000 2.360 249 D HA 0.057 4.697 4.640 -0.001 0.000 0.210 249 D C -0.007 176.365 176.300 0.120 0.000 1.047 249 D CA 0.199 54.288 54.000 0.148 0.000 0.854 249 D CB 0.659 41.606 40.800 0.246 0.000 0.936 249 D HN -0.005 nan 8.370 nan 0.000 0.514 250 V N 0.692 120.671 119.914 0.108 0.000 2.628 250 V HA 0.421 4.541 4.120 -0.001 0.000 0.306 250 V C 0.017 176.170 176.094 0.099 0.000 1.045 250 V CA -0.757 61.577 62.300 0.058 0.000 0.905 250 V CB 2.700 34.587 31.823 0.107 0.000 0.997 250 V HN -0.224 nan 8.190 nan 0.000 0.436 251 K N 2.166 122.654 120.400 0.148 0.000 2.468 251 K HA 0.788 5.107 4.320 -0.001 0.000 0.252 251 K C -1.757 175.089 176.600 0.409 0.000 0.932 251 K CA -0.629 55.807 56.287 0.247 0.000 0.794 251 K CB 2.724 35.355 32.500 0.220 0.000 1.241 251 K HN 0.458 nan 8.250 nan 0.000 0.428 252 V N 2.482 122.621 119.914 0.375 0.000 2.680 252 V HA 0.657 4.776 4.120 -0.001 0.000 0.309 252 V C -1.135 175.261 176.094 0.504 0.000 1.052 252 V CA -0.721 61.786 62.300 0.344 0.000 0.908 252 V CB 1.137 33.055 31.823 0.158 0.000 1.001 252 V HN 0.972 nan 8.190 nan 0.000 0.431 253 W N 2.820 124.205 121.300 0.142 0.000 3.066 253 W HA 0.888 5.547 4.660 -0.000 0.000 0.330 253 W C -1.094 175.549 176.519 0.206 0.000 1.253 253 W CA -0.834 56.587 57.345 0.127 0.000 1.187 253 W CB 1.181 30.693 29.460 0.087 0.000 1.434 253 W HN 0.768 nan 8.180 nan 0.000 0.572 254 A N 1.821 124.848 122.820 0.345 0.000 2.354 254 A HA 0.855 5.175 4.320 -0.001 0.000 0.321 254 A C -1.138 176.637 177.584 0.318 0.000 1.125 254 A CA -1.198 50.988 52.037 0.248 0.000 0.799 254 A CB 2.004 21.109 19.000 0.175 0.000 1.293 254 A HN 0.684 nan 8.150 nan 0.000 0.452 255 K N 0.868 121.433 120.400 0.275 0.000 2.950 255 K HA 0.465 4.785 4.320 -0.001 0.000 0.199 255 K C 0.557 177.242 176.600 0.142 0.000 1.144 255 K CA 0.577 57.004 56.287 0.233 0.000 0.983 255 K CB 0.136 32.811 32.500 0.292 0.000 1.187 255 K HN 1.913 nan 8.250 nan 0.000 0.595 256 G N 2.734 111.578 108.800 0.074 0.000 2.720 256 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.293 256 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.293 256 G C 0.107 174.997 174.900 -0.018 0.000 1.256 256 G CA 0.386 45.486 45.100 -0.000 0.000 0.974 256 G HN 0.649 nan 8.290 nan 0.000 0.551 257 N N 1.561 120.232 118.700 -0.048 0.000 2.273 257 N HA 0.243 4.983 4.740 -0.001 0.000 0.231 257 N C 0.113 175.583 175.510 -0.067 0.000 1.134 257 N CA 0.363 53.364 53.050 -0.083 0.000 0.856 257 N CB 0.543 38.954 38.487 -0.126 0.000 1.068 257 N HN 0.710 nan 8.380 nan 0.000 0.510 258 K N -0.001 120.397 120.400 -0.002 0.000 2.318 258 K HA 0.586 4.905 4.320 -0.001 0.000 0.249 258 K C -1.187 175.433 176.600 0.034 0.000 0.942 258 K CA -0.830 55.465 56.287 0.014 0.000 0.808 258 K CB 3.073 35.626 32.500 0.088 0.000 1.189 258 K HN -0.188 nan 8.250 nan 0.000 0.428 259 V N 3.067 122.917 119.914 -0.105 0.000 2.588 259 V HA 0.393 4.513 4.120 -0.001 0.000 0.304 259 V C -1.385 174.483 176.094 -0.377 0.000 1.042 259 V CA -0.861 61.377 62.300 -0.104 0.000 0.877 259 V CB 1.041 32.844 31.823 -0.033 0.000 0.996 259 V HN 0.623 nan 8.190 nan 0.000 0.425 260 Y N 2.794 122.777 120.300 -0.530 0.000 2.429 260 Y HA 0.761 5.311 4.550 -0.001 0.000 0.342 260 Y C -0.097 175.401 175.900 -0.669 0.000 1.004 260 Y CA -1.024 56.595 58.100 -0.802 0.000 1.075 260 Y CB 2.312 39.823 38.460 -1.581 0.000 1.214 260 Y HN 0.352 nan 8.280 nan 0.000 0.455 261 V N 2.460 122.285 119.914 -0.147 0.000 2.577 261 V HA 0.348 4.468 4.120 -0.001 0.000 0.303 261 V C -1.330 174.877 176.094 0.189 0.000 1.042 261 V CA -0.765 61.580 62.300 0.075 0.000 0.872 261 V CB 1.590 33.534 31.823 0.202 0.000 0.998 261 V HN 0.786 nan 8.190 nan 0.000 0.423 262 H N 2.191 121.275 119.070 0.023 0.000 2.679 262 H HA 0.796 5.352 4.556 -0.001 0.000 0.360 262 H C -0.212 174.793 175.328 -0.539 0.000 1.105 262 H CA 0.065 55.970 56.048 -0.239 0.000 1.196 262 H CB 2.193 31.917 29.762 -0.064 0.000 1.636 262 H HN 0.895 nan 8.280 nan 0.000 0.531 263 G N 2.646 110.415 108.800 -1.718 0.000 2.687 263 G HA2 0.520 4.480 3.960 -0.001 0.000 0.301 263 G HA3 0.520 4.480 3.960 -0.001 0.000 0.301 263 G C -1.776 172.678 174.900 -0.744 0.000 1.416 263 G CA -0.530 43.780 45.100 -1.316 0.000 1.005 263 G HN 0.703 nan 8.290 nan 0.000 0.509 264 V N 1.173 121.028 119.914 -0.099 0.000 2.752 264 V HA 0.855 4.975 4.120 -0.001 0.000 0.302 264 V C -1.059 175.114 176.094 0.132 0.000 1.133 264 V CA -0.221 62.135 62.300 0.093 0.000 0.919 264 V CB 2.011 33.847 31.823 0.022 0.000 1.026 264 V HN 1.034 nan 8.190 nan 0.000 0.429 265 T N 4.434 118.981 114.554 -0.012 0.000 2.909 265 T HA 0.785 5.135 4.350 -0.001 0.000 0.299 265 T C 0.029 174.710 174.700 -0.032 0.000 1.073 265 T CA 0.967 62.998 62.100 -0.115 0.000 0.999 265 T CB 1.092 69.708 68.868 -0.420 0.000 1.098 265 T HN 2.607 nan 8.240 nan 0.000 0.477 280 R N 3.620 123.765 120.500 -0.591 0.000 2.698 280 R HA 0.663 5.003 4.340 -0.001 0.000 0.275 280 R C -1.313 174.922 176.300 -0.109 0.000 1.001 280 R CA -1.007 54.903 56.100 -0.317 0.000 0.896 280 R CB 2.886 33.164 30.300 -0.037 0.000 1.218 280 R HN 0.668 nan 8.270 nan 0.000 0.462 281 E N 2.015 122.290 120.200 0.124 0.000 2.430 281 E HA 0.597 4.946 4.350 -0.001 0.000 0.279 281 E C -1.514 175.230 176.600 0.239 0.000 1.003 281 E CA -1.057 55.477 56.400 0.223 0.000 0.801 281 E CB 1.902 31.620 29.700 0.031 0.000 1.313 281 E HN 0.527 nan 8.360 nan 0.000 0.459 282 F N -1.032 118.875 119.950 -0.073 0.000 2.645 282 F HA 0.671 5.198 4.527 -0.001 0.000 0.310 282 F C -1.921 173.943 175.800 0.107 0.000 1.102 282 F CA -1.087 56.891 58.000 -0.036 0.000 0.952 282 F CB 1.727 40.628 39.000 -0.166 0.000 1.326 282 F HN 0.560 nan 8.300 nan 0.000 0.456 283 Y N 2.654 123.035 120.300 0.135 0.000 2.294 283 Y HA 0.406 4.956 4.550 -0.001 0.000 0.329 283 Y C -1.477 174.396 175.900 -0.045 0.000 1.135 283 Y CA -0.988 57.164 58.100 0.088 0.000 1.213 283 Y CB 0.915 39.474 38.460 0.164 0.000 1.141 283 Y HN 0.619 nan 8.280 nan 0.000 0.446 284 K N 3.490 123.932 120.400 0.069 0.000 2.238 284 K HA 0.910 5.230 4.320 -0.001 0.000 0.239 284 K C -1.173 175.027 176.600 -0.667 0.000 0.987 284 K CA -0.837 55.237 56.287 -0.356 0.000 0.857 284 K CB 2.133 34.532 32.500 -0.168 0.000 1.154 284 K HN 0.611 nan 8.250 nan 0.000 0.439 285 A N 1.297 123.348 122.820 -1.282 0.000 2.574 285 A HA 0.802 5.122 4.320 -0.001 0.000 0.297 285 A C -1.731 174.726 177.584 -1.879 0.000 1.062 285 A CA -0.741 50.351 52.037 -1.576 0.000 0.686 285 A CB 0.905 18.665 19.000 -2.068 0.000 1.285 285 A HN 0.495 nan 8.150 nan 0.000 0.403 286 F N 0.325 119.816 119.950 -0.765 0.000 2.591 286 F HA 0.634 5.160 4.527 -0.001 0.000 0.309 286 F C -0.027 175.762 175.800 -0.018 0.000 1.098 286 F CA -0.906 56.920 58.000 -0.290 0.000 0.937 286 F CB 2.331 41.203 39.000 -0.214 0.000 1.250 286 F HN 0.500 nan 8.300 nan 0.000 0.447 287 V N 2.150 122.225 119.914 0.268 0.000 2.547 287 V HA 0.850 4.970 4.120 -0.001 0.000 0.299 287 V C -0.485 175.607 176.094 -0.003 0.000 1.040 287 V CA -0.035 62.271 62.300 0.011 0.000 0.913 287 V CB 1.981 33.602 31.823 -0.336 0.000 0.992 287 V HN 0.954 nan 8.190 nan 0.000 0.449 288 T N 3.550 118.069 114.554 -0.058 0.000 2.907 288 T HA 0.623 4.973 4.350 -0.001 0.000 0.290 288 T C -2.341 172.314 174.700 -0.075 0.000 1.066 288 T CA -1.605 60.467 62.100 -0.048 0.000 1.012 288 T CB 2.086 70.927 68.868 -0.044 0.000 1.184 288 T HN 0.498 nan 8.240 nan 0.000 0.522 289 P HA 0.272 nan 4.420 nan 0.000 0.249 289 P C 0.035 177.276 177.300 -0.097 0.000 1.229 289 P CA 0.293 63.350 63.100 -0.070 0.000 0.788 289 P CB 0.458 32.129 31.700 -0.048 0.000 1.072 290 E N -1.276 118.856 120.200 -0.114 0.000 2.431 290 E HA 0.420 4.769 4.350 -0.001 0.000 0.268 290 E C -0.869 175.590 176.600 -0.234 0.000 0.953 290 E CA -1.191 55.105 56.400 -0.174 0.000 0.810 290 E CB 2.335 31.953 29.700 -0.137 0.000 1.369 290 E HN -0.326 nan 8.360 nan 0.000 0.440 291 V N 1.536 121.185 119.914 -0.440 0.000 2.607 291 V HA 0.180 4.299 4.120 -0.001 0.000 0.289 291 V C -0.013 175.898 176.094 -0.304 0.000 1.053 291 V CA -0.627 61.366 62.300 -0.511 0.000 0.996 291 V CB 1.214 32.416 31.823 -1.035 0.000 0.995 291 V HN 0.356 nan 8.190 nan 0.000 0.476 292 V N 2.782 122.663 119.914 -0.055 0.000 2.607 292 V HA 0.198 4.317 4.120 -0.001 0.000 0.289 292 V C 0.489 176.751 176.094 0.279 0.000 1.053 292 V CA -0.241 62.119 62.300 0.099 0.000 0.996 292 V CB 1.486 33.354 31.823 0.076 0.000 0.995 292 V HN 0.913 nan 8.190 nan 0.000 0.476 293 D N 3.161 123.726 120.400 0.275 0.000 2.781 293 D HA 0.365 5.005 4.640 -0.001 0.000 0.254 293 D C 1.214 177.565 176.300 0.085 0.000 1.213 293 D CA 0.276 54.413 54.000 0.229 0.000 0.994 293 D CB 0.912 41.785 40.800 0.123 0.000 1.019 293 D HN 0.634 nan 8.370 nan 0.000 0.514 294 A N 1.495 124.368 122.820 0.089 0.000 1.944 294 A HA -0.324 3.996 4.320 -0.001 0.000 0.222 294 A C 2.233 179.727 177.584 -0.150 0.000 1.237 294 A CA 2.641 54.670 52.037 -0.013 0.000 0.668 294 A CB -0.764 18.251 19.000 0.026 0.000 0.830 294 A HN 0.548 nan 8.150 nan 0.000 0.471 295 S N -0.993 114.509 115.700 -0.331 0.000 2.469 295 S HA -0.077 4.393 4.470 -0.001 0.000 0.238 295 S C 1.348 175.823 174.600 -0.209 0.000 0.998 295 S CA 1.283 59.271 58.200 -0.353 0.000 0.957 295 S CB -0.161 62.754 63.200 -0.475 0.000 0.764 295 S HN 0.534 nan 8.310 nan 0.000 0.514 296 K N 1.716 122.035 120.400 -0.135 0.000 2.437 296 K HA 0.201 4.521 4.320 -0.001 0.000 0.198 296 K C 0.012 176.576 176.600 -0.060 0.000 1.024 296 K CA 0.066 56.296 56.287 -0.094 0.000 1.148 296 K CB -0.171 32.290 32.500 -0.064 0.000 0.860 296 K HN 0.336 nan 8.250 nan 0.000 0.515 297 T N 2.452 116.974 114.554 -0.054 0.000 2.930 297 T HA 0.087 4.437 4.350 -0.001 0.000 0.306 297 T C 0.180 174.864 174.700 -0.027 0.000 1.045 297 T CA 0.327 62.410 62.100 -0.028 0.000 1.134 297 T CB 0.818 69.681 68.868 -0.008 0.000 0.961 297 T HN 0.121 nan 8.240 nan 0.000 0.545 298 Q N 0.686 120.471 119.800 -0.025 0.000 2.356 298 Q HA 0.671 5.011 4.340 -0.001 0.000 0.270 298 Q C -1.129 174.855 176.000 -0.026 0.000 1.058 298 Q CA -0.903 54.887 55.803 -0.021 0.000 0.802 298 Q CB 2.369 31.095 28.738 -0.021 0.000 1.303 298 Q HN 0.768 nan 8.270 nan 0.000 0.444 299 A N 2.419 125.231 122.820 -0.012 0.000 2.427 299 A HA 0.616 4.936 4.320 -0.001 0.000 0.298 299 A C -1.506 176.077 177.584 -0.002 0.000 1.036 299 A CA -0.736 51.292 52.037 -0.014 0.000 0.701 299 A CB 1.342 20.346 19.000 0.007 0.000 1.250 299 A HN 0.745 nan 8.150 nan 0.000 0.412 300 E N 1.980 122.173 120.200 -0.011 0.000 2.275 300 E HA 0.624 4.973 4.350 -0.001 0.000 0.270 300 E C -1.507 175.095 176.600 0.003 0.000 0.882 300 E CA -0.585 55.816 56.400 0.003 0.000 0.758 300 E CB 2.329 32.029 29.700 0.001 0.000 1.195 300 E HN 0.575 nan 8.360 nan 0.000 0.419 301 I N 3.349 123.932 120.570 0.021 0.000 2.411 301 I HA 0.363 4.533 4.170 -0.001 0.000 0.284 301 I C -1.459 174.677 176.117 0.032 0.000 1.012 301 I CA -1.040 60.276 61.300 0.027 0.000 1.119 301 I CB 1.296 39.328 38.000 0.053 0.000 1.261 301 I HN 0.501 nan 8.210 nan 0.000 0.448 302 V N 6.561 126.488 119.914 0.021 0.000 2.447 302 V HA 0.498 4.618 4.120 -0.001 0.000 0.292 302 V C -0.855 175.251 176.094 0.020 0.000 1.021 302 V CA -0.192 62.122 62.300 0.024 0.000 0.850 302 V CB 1.285 33.118 31.823 0.018 0.000 1.005 302 V HN 0.855 nan 8.190 nan 0.000 0.426 303 D N 5.153 125.570 120.400 0.029 0.000 2.927 303 D HA -0.127 4.513 4.640 -0.001 0.000 0.236 303 D C 1.233 177.542 176.300 0.015 0.000 1.163 303 D CA 2.048 56.064 54.000 0.026 0.000 0.801 303 D CB -1.166 39.645 40.800 0.019 0.000 0.975 303 D HN 1.828 nan 8.370 nan 0.000 0.413 304 G N -1.149 107.664 108.800 0.020 0.000 2.234 304 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 304 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 304 G C 0.154 175.036 174.900 -0.028 0.000 0.987 304 G CA 0.420 45.517 45.100 -0.003 0.000 0.625 304 G HN 0.608 nan 8.290 nan 0.000 0.532 305 L N 1.056 122.268 121.223 -0.019 0.000 2.316 305 L HA 0.842 5.181 4.340 -0.001 0.000 0.280 305 L C 0.071 176.921 176.870 -0.032 0.000 1.006 305 L CA -0.760 54.060 54.840 -0.033 0.000 0.836 305 L CB 1.439 43.484 42.059 -0.023 0.000 1.221 305 L HN 0.325 nan 8.230 nan 0.000 0.418 306 M N 5.264 124.833 119.600 -0.051 0.000 2.300 306 M HA 0.668 5.148 4.480 -0.001 0.000 0.348 306 M C -1.571 174.674 176.300 -0.091 0.000 1.151 306 M CA -0.507 54.764 55.300 -0.048 0.000 1.046 306 M CB 1.386 33.969 32.600 -0.029 0.000 1.647 306 M HN 0.374 nan 8.290 nan 0.000 0.451 307 V N 5.273 125.124 119.914 -0.105 0.000 2.604 307 V HA 0.632 4.751 4.120 -0.001 0.000 0.305 307 V C -0.872 175.106 176.094 -0.193 0.000 1.043 307 V CA -0.729 61.450 62.300 -0.202 0.000 0.888 307 V CB 2.027 33.737 31.823 -0.187 0.000 0.995 307 V HN 0.710 nan 8.190 nan 0.000 0.429 308 V N 3.990 123.742 119.914 -0.270 0.000 2.588 308 V HA 0.584 4.704 4.120 -0.001 0.000 0.304 308 V C -0.507 175.455 176.094 -0.219 0.000 1.042 308 V CA -0.591 61.596 62.300 -0.188 0.000 0.877 308 V CB 2.021 33.756 31.823 -0.147 0.000 0.996 308 V HN 0.929 nan 8.190 nan 0.000 0.425 309 E N 2.787 122.911 120.200 -0.126 0.000 2.272 309 E HA 0.805 5.155 4.350 -0.001 0.000 0.269 309 E C -0.858 175.717 176.600 -0.042 0.000 0.877 309 E CA -0.727 55.626 56.400 -0.079 0.000 0.755 309 E CB 2.763 32.441 29.700 -0.037 0.000 1.192 309 E HN 0.820 nan 8.360 nan 0.000 0.422 310 A N 3.502 126.308 122.820 -0.024 0.000 2.488 310 A HA 0.624 4.943 4.320 -0.001 0.000 0.298 310 A C -2.724 174.871 177.584 0.018 0.000 1.044 310 A CA -1.526 50.508 52.037 -0.004 0.000 0.693 310 A CB 1.576 20.576 19.000 -0.000 0.000 1.272 310 A HN 0.314 nan 8.150 nan 0.000 0.402 311 P HA 0.379 nan 4.420 nan 0.000 0.271 311 P C -0.750 176.614 177.300 0.106 0.000 1.216 311 P CA 0.123 63.258 63.100 0.058 0.000 0.776 311 P CB 0.836 32.565 31.700 0.047 0.000 0.881 312 L N 3.455 124.741 121.223 0.104 0.000 2.334 312 L HA 0.675 5.015 4.340 -0.001 0.000 0.270 312 L C 0.103 177.099 176.870 0.210 0.000 1.018 312 L CA -0.913 53.990 54.840 0.105 0.000 0.811 312 L CB 1.089 43.164 42.059 0.027 0.000 1.271 312 L HN 0.458 nan 8.230 nan 0.000 0.443 313 F N 0.497 120.450 119.950 0.004 0.000 2.703 313 F HA 0.643 5.169 4.527 -0.001 0.000 0.308 313 F C -1.311 174.496 175.800 0.013 0.000 1.126 313 F CA -1.082 56.922 58.000 0.007 0.000 0.959 313 F CB 1.207 40.212 39.000 0.008 0.000 1.297 313 F HN 0.431 nan 8.300 nan 0.000 0.441 314 K N 0.000 120.464 120.400 0.107 0.000 2.780 314 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 314 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 314 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543