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 2vlh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYFTTTRYHQ EKNGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTEAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKKDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIISAGRNN VTGEHHRPKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YEPKQLRFFT DATA SEQUENCE ARFDYI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 N N 0.991 119.556 118.700 -0.225 0.000 2.039 2 N HA -0.078 4.661 4.740 -0.001 0.000 0.193 2 N C -0.808 174.369 175.510 -0.555 0.000 1.044 2 N CA 1.632 54.354 53.050 -0.547 0.000 0.847 2 N CB 0.087 38.030 38.487 -0.907 0.000 1.030 2 N HN 0.398 nan 8.380 nan 0.000 0.422 3 Y N 0.660 120.959 120.300 -0.002 0.000 2.749 3 Y HA 0.393 4.943 4.550 -0.001 0.000 0.343 3 Y C -2.304 173.602 175.900 0.009 0.000 1.015 3 Y CA -2.866 55.216 58.100 -0.031 0.000 1.270 3 Y CB 0.528 38.807 38.460 -0.301 0.000 1.097 3 Y HN 0.040 nan 8.280 nan 0.000 0.571 4 P HA 0.232 nan 4.420 nan 0.000 0.272 4 P C 0.079 177.547 177.300 0.281 0.000 1.223 4 P CA -0.111 63.092 63.100 0.172 0.000 0.784 4 P CB 1.332 33.103 31.700 0.119 0.000 0.923 5 A N 2.247 125.140 122.820 0.122 0.000 2.327 5 A HA 0.149 4.468 4.320 -0.001 0.000 0.255 5 A C 0.129 177.563 177.584 -0.250 0.000 1.099 5 A CA -0.288 51.773 52.037 0.041 0.000 0.801 5 A CB -0.476 18.503 19.000 -0.035 0.000 1.062 5 A HN 0.538 nan 8.150 nan 0.000 0.496 6 E N 1.317 121.177 120.200 -0.567 0.000 2.417 6 E HA 0.202 4.552 4.350 -0.001 0.000 0.261 6 E C -1.990 174.016 176.600 -0.990 0.000 1.000 6 E CA -0.920 54.697 56.400 -1.305 0.000 0.919 6 E CB 0.246 29.059 29.700 -1.478 0.000 0.955 6 E HN 0.346 nan 8.360 nan 0.000 0.455 7 P HA 0.108 nan 4.420 nan 0.000 0.226 7 P C -1.241 175.981 177.300 -0.129 0.000 1.758 7 P CA -0.060 62.852 63.100 -0.313 0.000 0.896 7 P CB -0.611 31.042 31.700 -0.079 0.000 1.784 8 F N -2.568 117.341 119.950 -0.069 0.000 2.807 8 F HA 0.560 5.087 4.527 -0.001 0.000 0.316 8 F C -0.830 174.945 175.800 -0.042 0.000 1.162 8 F CA -1.540 56.438 58.000 -0.036 0.000 0.910 8 F CB 0.794 39.781 39.000 -0.021 0.000 1.314 8 F HN -0.324 nan 8.300 nan 0.000 0.454 9 R N 0.756 121.419 120.500 0.271 0.000 2.828 9 R HA 0.739 5.079 4.340 -0.001 0.000 0.264 9 R C -0.990 175.462 176.300 0.253 0.000 1.022 9 R CA -1.182 55.022 56.100 0.174 0.000 1.021 9 R CB 2.096 32.449 30.300 0.087 0.000 1.163 9 R HN 0.623 nan 8.270 nan 0.000 0.494 10 I N 2.274 122.941 120.570 0.163 0.000 2.452 10 I HA -0.017 4.153 4.170 -0.001 0.000 0.287 10 I C 1.226 177.377 176.117 0.056 0.000 1.079 10 I CA 0.130 61.498 61.300 0.113 0.000 1.387 10 I CB 0.874 38.925 38.000 0.085 0.000 1.404 10 I HN 0.557 nan 8.210 nan 0.000 0.522 11 K N 4.803 125.219 120.400 0.027 0.000 2.128 11 K HA 0.057 4.377 4.320 -0.001 0.000 0.202 11 K C 0.375 176.953 176.600 -0.036 0.000 1.050 11 K CA 0.739 57.023 56.287 -0.005 0.000 0.966 11 K CB 0.328 32.819 32.500 -0.013 0.000 0.759 11 K HN 0.751 nan 8.250 nan 0.000 0.454 12 S N -0.925 114.745 115.700 -0.051 0.000 2.607 12 S HA 0.652 5.121 4.470 -0.001 0.000 0.273 12 S C -0.703 173.867 174.600 -0.049 0.000 1.148 12 S CA -0.506 57.652 58.200 -0.071 0.000 0.833 12 S CB 1.541 64.656 63.200 -0.142 0.000 1.130 12 S HN 0.208 nan 8.310 nan 0.000 0.470 13 V N -1.348 118.541 119.914 -0.042 0.000 3.074 13 V HA 0.948 5.068 4.120 -0.001 0.000 0.314 13 V C -1.060 175.018 176.094 -0.026 0.000 1.117 13 V CA -1.034 61.254 62.300 -0.020 0.000 1.014 13 V CB 1.474 33.301 31.823 0.008 0.000 1.057 13 V HN 1.205 nan 8.190 nan 0.000 0.438 14 E N 0.350 120.541 120.200 -0.015 0.000 2.248 14 E HA 0.475 4.825 4.350 -0.001 0.000 0.267 14 E C -0.652 175.963 176.600 0.025 0.000 0.877 14 E CA -0.680 55.719 56.400 -0.002 0.000 0.759 14 E CB 1.955 31.650 29.700 -0.008 0.000 1.182 14 E HN 0.684 nan 8.360 nan 0.000 0.418 15 T N 1.345 115.921 114.554 0.036 0.000 2.940 15 T HA 0.223 4.573 4.350 -0.001 0.000 0.309 15 T C -0.076 174.678 174.700 0.090 0.000 1.056 15 T CA -0.287 61.850 62.100 0.062 0.000 1.137 15 T CB 0.316 69.214 68.868 0.050 0.000 0.976 15 T HN 0.488 nan 8.240 nan 0.000 0.547 16 V N 2.081 122.078 119.914 0.137 0.000 2.769 16 V HA 0.948 5.068 4.120 -0.001 0.000 0.312 16 V C -0.303 175.922 176.094 0.219 0.000 1.061 16 V CA -0.653 61.773 62.300 0.209 0.000 0.931 16 V CB 2.175 34.166 31.823 0.281 0.000 1.010 16 V HN 0.851 nan 8.190 nan 0.000 0.433 17 S N 3.799 119.631 115.700 0.219 0.000 2.570 17 S HA 0.669 5.138 4.470 -0.001 0.000 0.270 17 S C -0.973 173.624 174.600 -0.004 0.000 1.149 17 S CA -0.711 57.521 58.200 0.054 0.000 0.837 17 S CB 1.895 65.113 63.200 0.029 0.000 1.124 17 S HN 1.043 nan 8.310 nan 0.000 0.465 18 M N 3.640 123.105 119.600 -0.226 0.000 2.268 18 M HA 0.570 5.050 4.480 -0.001 0.000 0.344 18 M C -0.862 175.382 176.300 -0.094 0.000 1.106 18 M CA -0.913 54.269 55.300 -0.196 0.000 1.010 18 M CB 0.601 32.943 32.600 -0.430 0.000 1.649 18 M HN 0.770 nan 8.290 nan 0.000 0.443 19 I N 3.137 123.687 120.570 -0.033 0.000 2.532 19 I HA 0.594 4.764 4.170 -0.001 0.000 0.292 19 I C -2.450 173.642 176.117 -0.041 0.000 1.014 19 I CA -2.037 59.254 61.300 -0.016 0.000 1.340 19 I CB 0.528 38.547 38.000 0.032 0.000 1.422 19 I HN 0.457 nan 8.210 nan 0.000 0.528 20 P HA 0.033 nan 4.420 nan 0.000 0.270 20 P C 0.375 177.654 177.300 -0.036 0.000 1.221 20 P CA -0.188 62.892 63.100 -0.033 0.000 0.788 20 P CB 0.477 32.168 31.700 -0.015 0.000 0.904 21 R N 1.762 122.241 120.500 -0.036 0.000 2.094 21 R HA -0.243 4.096 4.340 -0.001 0.000 0.239 21 R C 1.402 177.703 176.300 0.002 0.000 1.137 21 R CA 2.651 58.733 56.100 -0.030 0.000 0.943 21 R CB -0.825 29.466 30.300 -0.015 0.000 0.850 21 R HN 0.622 nan 8.270 nan 0.000 0.433 22 D N -0.632 119.776 120.400 0.014 0.000 2.263 22 D HA -0.167 4.473 4.640 -0.001 0.000 0.208 22 D C 1.349 177.676 176.300 0.046 0.000 0.971 22 D CA 1.255 55.276 54.000 0.034 0.000 0.867 22 D CB -0.146 40.671 40.800 0.029 0.000 0.929 22 D HN 0.483 nan 8.370 nan 0.000 0.492 23 E N 0.045 120.268 120.200 0.038 0.000 2.076 23 E HA 0.009 4.358 4.350 -0.001 0.000 0.190 23 E C 2.170 178.828 176.600 0.095 0.000 0.979 23 E CA 0.217 56.651 56.400 0.056 0.000 0.807 23 E CB 0.068 29.796 29.700 0.047 0.000 0.761 23 E HN 0.211 nan 8.360 nan 0.000 0.454 24 R N 0.698 121.251 120.500 0.089 0.000 2.103 24 R HA -0.182 4.158 4.340 -0.001 0.000 0.242 24 R C 2.486 178.935 176.300 0.248 0.000 1.142 24 R CA 1.033 57.232 56.100 0.165 0.000 0.960 24 R CB -0.584 29.621 30.300 -0.157 0.000 0.858 24 R HN 0.235 nan 8.270 nan 0.000 0.439 25 L N 1.044 122.355 121.223 0.148 0.000 2.017 25 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 25 L C 2.689 179.649 176.870 0.149 0.000 1.073 25 L CA 1.563 56.505 54.840 0.170 0.000 0.745 25 L CB -0.231 41.907 42.059 0.131 0.000 0.894 25 L HN 0.164 nan 8.230 nan 0.000 0.432 26 K N -0.391 120.073 120.400 0.108 0.000 2.002 26 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 26 K C 2.176 178.802 176.600 0.044 0.000 1.048 26 K CA 1.197 57.526 56.287 0.069 0.000 0.930 26 K CB 0.104 32.638 32.500 0.057 0.000 0.714 26 K HN 0.095 nan 8.250 nan 0.000 0.438 27 K N 0.351 120.800 120.400 0.082 0.000 2.089 27 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 27 K C 2.050 178.643 176.600 -0.011 0.000 1.048 27 K CA 1.595 57.919 56.287 0.063 0.000 0.926 27 K CB -0.332 32.268 32.500 0.165 0.000 0.714 27 K HN 0.218 nan 8.250 nan 0.000 0.448 28 M N 1.330 120.964 119.600 0.056 0.000 2.229 28 M HA -0.130 4.350 4.480 -0.001 0.000 0.264 28 M C 2.179 178.234 176.300 -0.410 0.000 1.063 28 M CA 1.502 56.775 55.300 -0.045 0.000 1.114 28 M CB -0.148 32.582 32.600 0.216 0.000 1.387 28 M HN 0.166 nan 8.290 nan 0.000 0.420 29 Q N -0.366 119.192 119.800 -0.403 0.000 2.083 29 Q HA -0.188 4.152 4.340 -0.001 0.000 0.198 29 Q C 1.759 177.522 176.000 -0.394 0.000 0.969 29 Q CA 1.618 57.017 55.803 -0.673 0.000 0.838 29 Q CB -0.061 28.550 28.738 -0.211 0.000 0.900 29 Q HN 0.592 nan 8.270 nan 0.000 0.436 30 E N -0.189 119.893 120.200 -0.197 0.000 2.160 30 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 30 E C 1.110 177.640 176.600 -0.118 0.000 0.991 30 E CA 1.018 57.350 56.400 -0.114 0.000 0.810 30 E CB -0.018 29.646 29.700 -0.060 0.000 0.742 30 E HN 0.390 nan 8.360 nan 0.000 0.466 31 A N 0.054 122.783 122.820 -0.151 0.000 2.415 31 A HA 0.372 4.692 4.320 -0.001 0.000 0.248 31 A C 1.341 178.881 177.584 -0.074 0.000 1.299 31 A CA 0.466 52.446 52.037 -0.095 0.000 0.899 31 A CB -0.261 18.686 19.000 -0.088 0.000 0.997 31 A HN 0.262 nan 8.150 nan 0.000 0.506 32 G N -1.103 107.599 108.800 -0.163 0.000 2.225 32 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.267 32 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.267 32 G C 0.335 175.316 174.900 0.135 0.000 1.024 32 G CA 0.373 45.447 45.100 -0.043 0.000 0.784 32 G HN 1.094 nan 8.290 nan 0.000 0.507 33 Y N -2.934 117.411 120.300 0.075 0.000 4.324 33 Y HA -0.225 4.325 4.550 -0.001 0.000 0.224 33 Y C 1.048 177.015 175.900 0.113 0.000 1.113 33 Y CA 0.922 59.043 58.100 0.035 0.000 1.887 33 Y CB -1.951 36.431 38.460 -0.131 0.000 1.602 33 Y HN 0.606 nan 8.280 nan 0.000 0.654 34 N N 0.840 119.697 118.700 0.263 0.000 2.437 34 N HA 0.189 4.929 4.740 -0.001 0.000 0.259 34 N C 1.049 176.655 175.510 0.160 0.000 0.983 34 N CA 0.466 53.696 53.050 0.301 0.000 0.937 34 N CB 1.212 39.943 38.487 0.407 0.000 1.122 34 N HN 0.250 nan 8.380 nan 0.000 0.499 35 T N 1.202 115.811 114.554 0.092 0.000 2.737 35 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 35 T C 1.698 176.387 174.700 -0.018 0.000 1.040 35 T CA 1.118 63.189 62.100 -0.048 0.000 1.142 35 T CB -0.655 68.141 68.868 -0.120 0.000 0.861 35 T HN 0.439 nan 8.240 nan 0.000 0.456 36 F N 1.287 121.271 119.950 0.055 0.000 2.307 36 F HA 0.134 4.661 4.527 -0.001 0.000 0.301 36 F C 1.996 177.822 175.800 0.043 0.000 1.076 36 F CA 0.845 58.897 58.000 0.087 0.000 1.383 36 F CB -0.306 38.791 39.000 0.162 0.000 1.055 36 F HN 0.154 nan 8.300 nan 0.000 0.526 37 L N -0.585 120.756 121.223 0.196 0.000 2.607 37 L HA 0.121 4.461 4.340 -0.001 0.000 0.228 37 L C 0.455 177.325 176.870 0.000 0.000 1.123 37 L CA -0.216 54.682 54.840 0.097 0.000 0.890 37 L CB -0.336 41.776 42.059 0.087 0.000 1.103 37 L HN -0.024 nan 8.230 nan 0.000 0.468 38 L N 0.141 121.322 121.223 -0.070 0.000 2.472 38 L HA 0.123 4.462 4.340 -0.001 0.000 0.260 38 L C 0.252 177.090 176.870 -0.054 0.000 1.209 38 L CA -0.189 54.570 54.840 -0.135 0.000 0.817 38 L CB 0.127 41.980 42.059 -0.343 0.000 1.106 38 L HN 0.108 nan 8.230 nan 0.000 0.479 39 N N -0.113 118.568 118.700 -0.032 0.000 2.456 39 N HA 0.080 4.820 4.740 -0.001 0.000 0.288 39 N C 0.691 176.219 175.510 0.030 0.000 1.059 39 N CA -0.161 52.895 53.050 0.010 0.000 0.946 39 N CB 1.775 40.275 38.487 0.021 0.000 1.150 39 N HN 0.603 nan 8.380 nan 0.000 0.479 40 S N 2.191 117.915 115.700 0.040 0.000 2.374 40 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 40 S C 1.652 176.296 174.600 0.074 0.000 1.037 40 S CA 1.631 59.865 58.200 0.056 0.000 1.024 40 S CB -0.056 63.176 63.200 0.053 0.000 0.861 40 S HN 0.709 nan 8.310 nan 0.000 0.456 41 K N 0.029 120.469 120.400 0.066 0.000 2.152 41 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 41 K C 0.806 177.465 176.600 0.098 0.000 1.048 41 K CA 1.780 58.111 56.287 0.073 0.000 0.933 41 K CB -0.398 32.136 32.500 0.057 0.000 0.721 41 K HN 0.281 nan 8.250 nan 0.000 0.447 42 D N 0.670 121.137 120.400 0.111 0.000 2.339 42 D HA 0.168 4.808 4.640 -0.001 0.000 0.217 42 D C 0.137 176.601 176.300 0.274 0.000 1.050 42 D CA 0.264 54.366 54.000 0.170 0.000 0.856 42 D CB 0.109 41.009 40.800 0.165 0.000 0.922 42 D HN 0.247 nan 8.370 nan 0.000 0.518 43 I N 0.743 121.450 120.570 0.228 0.000 2.392 43 I HA 0.054 4.224 4.170 -0.001 0.000 0.295 43 I C 0.914 177.179 176.117 0.245 0.000 0.985 43 I CA -0.828 60.637 61.300 0.275 0.000 1.221 43 I CB 1.647 39.751 38.000 0.174 0.000 1.366 43 I HN -0.204 nan 8.210 nan 0.000 0.467 44 Y N 7.492 127.846 120.300 0.091 0.000 2.177 44 Y HA 0.335 4.884 4.550 -0.001 0.000 0.291 44 Y C 0.505 176.424 175.900 0.031 0.000 1.117 44 Y CA 0.851 58.979 58.100 0.047 0.000 1.114 44 Y CB 0.279 38.748 38.460 0.015 0.000 1.017 44 Y HN 0.303 nan 8.280 nan 0.000 0.505 45 I N 1.847 122.179 120.570 -0.397 0.000 2.410 45 I HA 0.179 4.349 4.170 -0.001 0.000 0.286 45 I C -1.241 174.716 176.117 -0.265 0.000 1.009 45 I CA -0.735 60.253 61.300 -0.520 0.000 1.111 45 I CB 1.446 38.934 38.000 -0.852 0.000 1.262 45 I HN -0.017 nan 8.210 nan 0.000 0.443 46 D N 7.705 128.049 120.400 -0.094 0.000 2.467 46 D HA 0.315 4.954 4.640 -0.001 0.000 0.220 46 D C 0.096 176.375 176.300 -0.035 0.000 1.103 46 D CA -0.082 53.909 54.000 -0.015 0.000 0.886 46 D CB 0.888 41.728 40.800 0.067 0.000 1.025 46 D HN 0.420 nan 8.370 nan 0.000 0.514 47 L N 4.195 125.350 121.223 -0.114 0.000 2.928 47 L HA 0.130 4.469 4.340 -0.001 0.000 0.246 47 L C 1.732 178.532 176.870 -0.118 0.000 1.239 47 L CA -0.302 54.465 54.840 -0.122 0.000 1.035 47 L CB 0.287 42.232 42.059 -0.190 0.000 1.360 47 L HN 0.304 nan 8.230 nan 0.000 0.529 48 L N -0.200 120.961 121.223 -0.103 0.000 2.042 48 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 48 L C 0.911 177.712 176.870 -0.116 0.000 1.076 48 L CA 1.942 56.684 54.840 -0.164 0.000 0.749 48 L CB 0.048 41.997 42.059 -0.184 0.000 0.893 48 L HN 0.333 nan 8.230 nan 0.000 0.432 49 T N -2.164 112.375 114.554 -0.025 0.000 2.886 49 T HA 0.217 4.567 4.350 -0.001 0.000 0.330 49 T C -0.525 174.225 174.700 0.082 0.000 1.488 49 T CA -0.127 62.001 62.100 0.046 0.000 1.054 49 T CB 0.912 69.848 68.868 0.113 0.000 1.348 49 T HN 0.391 nan 8.240 nan 0.000 0.489 50 D N 1.353 121.825 120.400 0.121 0.000 2.328 50 D HA 0.116 4.755 4.640 -0.001 0.000 0.221 50 D C 0.520 176.890 176.300 0.116 0.000 1.072 50 D CA -0.145 53.934 54.000 0.132 0.000 0.850 50 D CB 0.210 41.117 40.800 0.178 0.000 0.922 50 D HN 0.242 nan 8.370 nan 0.000 0.516 51 S N -0.234 115.538 115.700 0.119 0.000 2.411 51 S HA 0.460 4.930 4.470 -0.001 0.000 0.294 51 S C 1.250 175.908 174.600 0.097 0.000 1.115 51 S CA 0.276 58.541 58.200 0.109 0.000 1.071 51 S CB -0.096 63.192 63.200 0.146 0.000 0.967 51 S HN 0.518 nan 8.310 nan 0.000 0.488 52 G N 3.638 112.481 108.800 0.071 0.000 2.159 52 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.256 52 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.256 52 G C 0.598 175.531 174.900 0.055 0.000 0.977 52 G CA 0.736 45.872 45.100 0.059 0.000 0.652 52 G HN 1.193 nan 8.290 nan 0.000 0.531 53 T N -1.713 112.877 114.554 0.060 0.000 3.092 53 T HA 0.303 4.652 4.350 -0.001 0.000 0.258 53 T C 0.671 175.388 174.700 0.028 0.000 1.031 53 T CA 0.068 62.199 62.100 0.052 0.000 0.925 53 T CB 0.350 69.261 68.868 0.071 0.000 1.036 53 T HN 0.333 nan 8.240 nan 0.000 0.544 54 N N 2.464 121.179 118.700 0.025 0.000 2.453 54 N HA 0.403 5.143 4.740 -0.001 0.000 0.253 54 N C -0.144 175.355 175.510 -0.019 0.000 1.252 54 N CA 0.001 53.054 53.050 0.005 0.000 0.917 54 N CB 0.741 39.232 38.487 0.007 0.000 1.117 54 N HN 0.485 nan 8.380 nan 0.000 0.442 55 A N 2.382 125.170 122.820 -0.053 0.000 2.320 55 A HA 0.340 4.659 4.320 -0.001 0.000 0.287 55 A C 0.669 178.214 177.584 -0.064 0.000 1.181 55 A CA -0.441 51.565 52.037 -0.051 0.000 0.831 55 A CB 0.174 19.106 19.000 -0.113 0.000 1.102 55 A HN 0.627 nan 8.150 nan 0.000 0.513 56 M N 2.005 121.616 119.600 0.019 0.000 2.202 56 M HA 0.237 4.717 4.480 -0.001 0.000 0.316 56 M C 1.097 177.421 176.300 0.040 0.000 1.138 56 M CA -0.058 55.227 55.300 -0.026 0.000 1.151 56 M CB 1.117 33.626 32.600 -0.151 0.000 1.422 56 M HN 0.910 nan 8.290 nan 0.000 0.471 57 S N -0.284 115.409 115.700 -0.012 0.000 2.693 57 S HA 0.160 4.630 4.470 -0.001 0.000 0.276 57 S C 0.649 175.340 174.600 0.153 0.000 1.192 57 S CA -0.437 57.773 58.200 0.017 0.000 0.994 57 S CB 0.854 64.023 63.200 -0.053 0.000 1.012 57 S HN 0.753 nan 8.310 nan 0.000 0.550 58 D N 1.128 121.595 120.400 0.112 0.000 2.133 58 D HA -0.223 4.417 4.640 -0.001 0.000 0.195 58 D C 1.395 177.767 176.300 0.119 0.000 0.997 58 D CA 1.561 55.639 54.000 0.129 0.000 0.840 58 D CB -0.454 40.385 40.800 0.064 0.000 0.947 58 D HN 0.678 nan 8.370 nan 0.000 0.452 59 K N 0.091 120.524 120.400 0.055 0.000 2.097 59 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 59 K C 2.488 179.088 176.600 0.001 0.000 1.050 59 K CA 1.055 57.354 56.287 0.021 0.000 0.938 59 K CB -0.173 32.322 32.500 -0.009 0.000 0.718 59 K HN 0.285 nan 8.250 nan 0.000 0.442 60 Q N -0.360 119.423 119.800 -0.029 0.000 2.084 60 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 60 Q C 1.865 177.779 176.000 -0.144 0.000 0.978 60 Q CA 1.515 57.246 55.803 -0.121 0.000 0.844 60 Q CB -0.113 28.506 28.738 -0.199 0.000 0.898 60 Q HN 0.408 nan 8.270 nan 0.000 0.426 61 W N 0.266 121.546 121.300 -0.033 0.000 2.388 61 W HA -0.100 4.560 4.660 -0.001 0.000 0.294 61 W C 2.446 178.957 176.519 -0.015 0.000 1.212 61 W CA 0.956 58.287 57.345 -0.023 0.000 1.271 61 W CB -0.140 29.304 29.460 -0.026 0.000 1.126 61 W HN 0.160 nan 8.180 nan 0.000 0.535 62 A N 0.382 123.312 122.820 0.185 0.000 1.908 62 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 62 A C 2.219 179.838 177.584 0.058 0.000 1.181 62 A CA 2.071 54.170 52.037 0.104 0.000 0.627 62 A CB -1.554 17.485 19.000 0.066 0.000 0.818 62 A HN 0.326 nan 8.150 nan 0.000 0.445 63 G N -1.102 107.705 108.800 0.013 0.000 2.422 63 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 63 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 63 G C 1.472 176.360 174.900 -0.019 0.000 1.146 63 G CA 1.149 46.242 45.100 -0.012 0.000 0.769 63 G HN 0.359 nan 8.290 nan 0.000 0.547 64 M N 0.258 119.825 119.600 -0.055 0.000 2.267 64 M HA 0.048 4.527 4.480 -0.001 0.000 0.263 64 M C 2.235 178.556 176.300 0.036 0.000 1.063 64 M CA 0.927 56.184 55.300 -0.071 0.000 1.090 64 M CB -0.625 31.847 32.600 -0.212 0.000 1.392 64 M HN 0.186 nan 8.290 nan 0.000 0.422 65 M N -1.433 118.216 119.600 0.081 0.000 2.558 65 M HA 0.048 4.528 4.480 -0.001 0.000 0.255 65 M C 1.120 177.452 176.300 0.053 0.000 1.113 65 M CA 0.862 56.211 55.300 0.081 0.000 1.097 65 M CB -0.674 31.981 32.600 0.092 0.000 1.426 65 M HN 0.247 nan 8.290 nan 0.000 0.488 66 M N -0.274 119.352 119.600 0.044 0.000 2.673 66 M HA 0.264 4.743 4.480 -0.001 0.000 0.334 66 M C 0.641 176.964 176.300 0.037 0.000 1.211 66 M CA -0.360 54.966 55.300 0.044 0.000 0.962 66 M CB 0.376 33.009 32.600 0.054 0.000 1.343 66 M HN 0.105 nan 8.290 nan 0.000 0.511 67 G N 1.347 110.162 108.800 0.024 0.000 2.248 67 G HA2 0.002 3.961 3.960 -0.001 0.000 0.260 67 G HA3 0.002 3.961 3.960 -0.001 0.000 0.260 67 G C -0.679 174.225 174.900 0.008 0.000 1.214 67 G CA -0.021 45.086 45.100 0.012 0.000 0.979 67 G HN 0.360 nan 8.290 nan 0.000 0.454 68 D N 2.254 122.654 120.400 0.001 0.000 2.428 68 D HA 0.165 4.805 4.640 -0.001 0.000 0.221 68 D C 0.780 177.064 176.300 -0.028 0.000 1.123 68 D CA -0.604 53.389 54.000 -0.012 0.000 0.869 68 D CB 0.905 41.693 40.800 -0.020 0.000 1.032 68 D HN 0.256 nan 8.370 nan 0.000 0.506 69 E N 1.901 122.085 120.200 -0.027 0.000 2.403 69 E HA 0.167 4.517 4.350 -0.001 0.000 0.187 69 E C 0.310 176.879 176.600 -0.052 0.000 1.073 69 E CA -0.189 56.185 56.400 -0.044 0.000 0.888 69 E CB 0.120 29.798 29.700 -0.037 0.000 1.035 69 E HN 0.535 nan 8.360 nan 0.000 0.471 70 A N 0.260 123.056 122.820 -0.039 0.000 2.483 70 A HA -0.028 4.292 4.320 -0.001 0.000 0.238 70 A C 0.729 178.301 177.584 -0.019 0.000 1.070 70 A CA -0.195 51.833 52.037 -0.015 0.000 0.770 70 A CB 0.177 19.166 19.000 -0.018 0.000 1.008 70 A HN 0.203 nan 8.150 nan 0.000 0.497 71 Y N 1.321 121.550 120.300 -0.119 0.000 2.293 71 Y HA 0.181 4.731 4.550 -0.001 0.000 0.291 71 Y C 1.188 177.078 175.900 -0.017 0.000 1.137 71 Y CA 1.608 59.641 58.100 -0.112 0.000 1.202 71 Y CB 0.030 38.444 38.460 -0.076 0.000 0.990 71 Y HN 0.815 nan 8.280 nan 0.000 0.537 72 A N -2.324 120.498 122.820 0.003 0.000 2.515 72 A HA 0.555 4.874 4.320 -0.001 0.000 0.298 72 A C 0.732 178.256 177.584 -0.101 0.000 1.059 72 A CA -0.323 51.662 52.037 -0.087 0.000 0.698 72 A CB 0.737 19.728 19.000 -0.014 0.000 1.289 72 A HN 0.663 nan 8.150 nan 0.000 0.404 73 G N 0.333 109.014 108.800 -0.199 0.000 2.148 73 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.254 73 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.254 73 G C 0.644 175.304 174.900 -0.399 0.000 0.981 73 G CA 0.885 45.850 45.100 -0.225 0.000 0.670 73 G HN 2.076 nan 8.290 nan 0.000 0.528 74 S N 0.077 115.568 115.700 -0.349 0.000 2.546 74 S HA 0.259 4.729 4.470 -0.001 0.000 0.290 74 S C 1.779 176.152 174.600 -0.378 0.000 1.290 74 S CA 0.577 58.628 58.200 -0.248 0.000 1.069 74 S CB 0.578 63.700 63.200 -0.130 0.000 0.846 74 S HN 0.298 nan 8.310 nan 0.000 0.495 75 E N 4.553 124.626 120.200 -0.211 0.000 2.171 75 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 75 E C 1.547 177.875 176.600 -0.453 0.000 0.997 75 E CA 1.833 58.079 56.400 -0.256 0.000 0.810 75 E CB -0.462 29.125 29.700 -0.189 0.000 0.738 75 E HN 0.831 nan 8.360 nan 0.000 0.467 76 N N -0.032 118.545 118.700 -0.206 0.000 2.142 76 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 76 N C 1.735 177.216 175.510 -0.048 0.000 1.023 76 N CA 0.948 53.962 53.050 -0.059 0.000 0.852 76 N CB -0.332 38.167 38.487 0.020 0.000 0.998 76 N HN 0.089 nan 8.380 nan 0.000 0.424 77 F N 1.054 120.882 119.950 -0.204 0.000 2.134 77 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 77 F C 1.592 177.333 175.800 -0.098 0.000 1.097 77 F CA 1.176 59.073 58.000 -0.172 0.000 1.264 77 F CB -0.367 38.480 39.000 -0.256 0.000 1.001 77 F HN -0.023 nan 8.300 nan 0.000 0.479 78 Y N 0.362 120.535 120.300 -0.212 0.000 2.165 78 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 78 Y C 2.717 178.452 175.900 -0.276 0.000 1.155 78 Y CA 1.739 59.659 58.100 -0.300 0.000 1.164 78 Y CB -1.644 36.725 38.460 -0.152 0.000 0.978 78 Y HN 0.296 nan 8.280 nan 0.000 0.513 79 H N -1.352 117.700 119.070 -0.031 0.000 2.290 79 H HA -0.188 4.368 4.556 -0.001 0.000 0.298 79 H C 2.177 177.398 175.328 -0.178 0.000 1.087 79 H CA 1.158 57.157 56.048 -0.081 0.000 1.291 79 H CB -0.360 29.370 29.762 -0.054 0.000 1.369 79 H HN 0.202 nan 8.280 nan 0.000 0.492 80 L N 1.292 122.452 121.223 -0.105 0.000 2.012 80 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 80 L C 2.327 178.971 176.870 -0.378 0.000 1.073 80 L CA 1.949 56.647 54.840 -0.237 0.000 0.748 80 L CB -0.611 41.313 42.059 -0.224 0.000 0.891 80 L HN 0.312 nan 8.230 nan 0.000 0.431 81 E N -0.142 119.752 120.200 -0.510 0.000 2.038 81 E HA -0.316 4.034 4.350 -0.001 0.000 0.195 81 E C 2.328 178.739 176.600 -0.315 0.000 1.000 81 E CA 1.811 57.907 56.400 -0.507 0.000 0.803 81 E CB -0.245 29.045 29.700 -0.683 0.000 0.750 81 E HN 0.672 nan 8.360 nan 0.000 0.448 82 R N -0.288 120.079 120.500 -0.222 0.000 2.148 82 R HA -0.029 4.310 4.340 -0.001 0.000 0.227 82 R C 2.121 178.332 176.300 -0.148 0.000 1.103 82 R CA 1.634 57.646 56.100 -0.146 0.000 0.983 82 R CB -0.588 29.662 30.300 -0.083 0.000 0.874 82 R HN 0.032 nan 8.270 nan 0.000 0.451 83 T N 1.206 115.656 114.554 -0.174 0.000 2.708 83 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 83 T C 1.983 176.528 174.700 -0.258 0.000 1.037 83 T CA 1.597 63.589 62.100 -0.180 0.000 1.146 83 T CB -0.125 68.637 68.868 -0.176 0.000 0.865 83 T HN 0.064 nan 8.240 nan 0.000 0.435 84 V N 1.499 121.172 119.914 -0.403 0.000 2.358 84 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 84 V C 2.593 178.502 176.094 -0.309 0.000 1.047 84 V CA 1.583 63.539 62.300 -0.574 0.000 1.035 84 V CB -0.768 30.523 31.823 -0.886 0.000 0.658 84 V HN 0.486 nan 8.190 nan 0.000 0.452 85 Q N -0.144 119.524 119.800 -0.221 0.000 2.077 85 Q HA -0.291 4.048 4.340 -0.001 0.000 0.206 85 Q C 2.380 178.352 176.000 -0.047 0.000 0.989 85 Q CA 2.218 57.951 55.803 -0.116 0.000 0.853 85 Q CB -0.232 28.434 28.738 -0.120 0.000 0.907 85 Q HN 0.751 nan 8.270 nan 0.000 0.418 86 E N 0.524 120.693 120.200 -0.051 0.000 2.047 86 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 86 E C 1.908 178.581 176.600 0.121 0.000 0.987 86 E CA 0.835 57.242 56.400 0.012 0.000 0.799 86 E CB 0.042 29.728 29.700 -0.024 0.000 0.752 86 E HN 0.326 nan 8.360 nan 0.000 0.449 87 L N -0.497 120.780 121.223 0.088 0.000 2.162 87 L HA -0.024 4.315 4.340 -0.001 0.000 0.205 87 L C 2.039 179.197 176.870 0.479 0.000 1.086 87 L CA 0.374 55.360 54.840 0.243 0.000 0.778 87 L CB -0.082 42.064 42.059 0.145 0.000 0.928 87 L HN 0.172 nan 8.230 nan 0.000 0.446 88 F N -0.355 119.557 119.950 -0.063 0.000 2.622 88 F HA 0.316 4.843 4.527 -0.001 0.000 0.288 88 F C 1.877 177.286 175.800 -0.652 0.000 1.120 88 F CA 0.347 58.163 58.000 -0.307 0.000 1.423 88 F CB -0.517 38.209 39.000 -0.457 0.000 1.127 88 F HN 0.143 nan 8.300 nan 0.000 0.588 89 G N 0.178 108.831 108.800 -0.245 0.000 2.141 89 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.242 89 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.242 89 G C 0.094 174.770 174.900 -0.373 0.000 0.982 89 G CA -0.299 44.586 45.100 -0.357 0.000 0.662 89 G HN 0.119 nan 8.290 nan 0.000 0.527 90 F N 0.105 119.995 119.950 -0.100 0.000 2.371 90 F HA 0.577 5.104 4.527 -0.001 0.000 0.329 90 F C 1.597 177.272 175.800 -0.209 0.000 1.107 90 F CA -0.334 57.585 58.000 -0.135 0.000 1.137 90 F CB 1.144 40.088 39.000 -0.093 0.000 1.214 90 F HN -0.043 nan 8.300 nan 0.000 0.536 91 K N -0.084 120.261 120.400 -0.091 0.000 2.057 91 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 91 K C -0.044 176.174 176.600 -0.635 0.000 1.050 91 K CA 1.193 57.220 56.287 -0.434 0.000 0.935 91 K CB 0.084 32.199 32.500 -0.642 0.000 0.715 91 K HN 0.496 nan 8.250 nan 0.000 0.439 92 H N -1.205 117.709 119.070 -0.260 0.000 2.768 92 H HA 0.376 4.931 4.556 -0.001 0.000 0.371 92 H C -1.185 173.947 175.328 -0.327 0.000 1.151 92 H CA -0.852 54.849 56.048 -0.579 0.000 1.165 92 H CB 1.711 30.725 29.762 -1.247 0.000 1.722 92 H HN 0.056 nan 8.280 nan 0.000 0.543 93 I N 1.726 122.232 120.570 -0.106 0.000 2.619 93 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 93 I C -1.324 174.931 176.117 0.231 0.000 1.100 93 I CA -0.857 60.452 61.300 0.015 0.000 1.043 93 I CB 1.689 39.595 38.000 -0.157 0.000 1.239 93 I HN 0.227 nan 8.210 nan 0.000 0.420 94 V N 8.687 128.744 119.914 0.237 0.000 2.376 94 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 94 V C -2.226 173.988 176.094 0.200 0.000 1.015 94 V CA -1.489 60.956 62.300 0.242 0.000 0.834 94 V CB 1.493 33.427 31.823 0.184 0.000 1.001 94 V HN 0.597 nan 8.190 nan 0.000 0.428 95 P HA 0.337 nan 4.420 nan 0.000 0.272 95 P C -0.342 177.022 177.300 0.107 0.000 1.223 95 P CA 0.170 63.384 63.100 0.190 0.000 0.784 95 P CB 1.106 32.919 31.700 0.189 0.000 0.923 96 T N -2.976 111.643 114.554 0.108 0.000 2.883 96 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 96 T C 1.292 176.031 174.700 0.065 0.000 1.117 96 T CA -0.493 61.642 62.100 0.059 0.000 1.006 96 T CB 0.926 69.793 68.868 -0.003 0.000 1.191 96 T HN 0.600 nan 8.240 nan 0.000 0.508 97 H N 0.442 119.536 119.070 0.039 0.000 2.462 97 H HA 0.091 4.647 4.556 -0.001 0.000 0.292 97 H C 0.452 175.806 175.328 0.043 0.000 1.049 97 H CA 1.032 57.110 56.048 0.051 0.000 1.334 97 H CB 0.390 30.185 29.762 0.055 0.000 1.404 97 H HN 0.890 nan 8.280 nan 0.000 0.544 98 Q N -1.684 117.771 119.800 -0.574 0.000 2.832 98 Q HA 0.347 4.687 4.340 -0.001 0.000 0.329 98 Q C 0.758 176.594 176.000 -0.274 0.000 0.816 98 Q CA -0.321 55.270 55.803 -0.353 0.000 0.804 98 Q CB 0.289 28.847 28.738 -0.299 0.000 1.376 98 Q HN -0.024 nan 8.270 nan 0.000 0.503 99 G N 0.866 109.568 108.800 -0.164 0.000 2.421 99 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.216 99 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.216 99 G C 1.398 176.253 174.900 -0.075 0.000 1.171 99 G CA 1.143 46.176 45.100 -0.111 0.000 0.775 99 G HN 0.683 nan 8.290 nan 0.000 0.543 100 R N 0.457 120.942 120.500 -0.025 0.000 2.189 100 R HA 0.098 4.437 4.340 -0.001 0.000 0.223 100 R C 2.464 178.701 176.300 -0.105 0.000 1.092 100 R CA 1.331 57.453 56.100 0.037 0.000 0.989 100 R CB -0.800 29.628 30.300 0.213 0.000 0.876 100 R HN 0.239 nan 8.270 nan 0.000 0.457 101 G N 1.221 109.937 108.800 -0.140 0.000 2.418 101 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 101 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 101 G C 1.665 176.473 174.900 -0.153 0.000 1.158 101 G CA 0.784 45.816 45.100 -0.113 0.000 0.771 101 G HN 0.468 nan 8.290 nan 0.000 0.545 102 A N 0.866 123.602 122.820 -0.140 0.000 1.930 102 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 102 A C 2.153 179.635 177.584 -0.171 0.000 1.175 102 A CA 1.856 53.815 52.037 -0.129 0.000 0.627 102 A CB -0.344 18.592 19.000 -0.106 0.000 0.815 102 A HN 0.459 nan 8.150 nan 0.000 0.443 103 E N -0.369 119.725 120.200 -0.177 0.000 2.110 103 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 103 E C 1.963 178.345 176.600 -0.362 0.000 0.988 103 E CA 1.135 57.429 56.400 -0.177 0.000 0.804 103 E CB -0.230 29.447 29.700 -0.039 0.000 0.745 103 E HN 0.701 nan 8.360 nan 0.000 0.458 104 N N 1.108 119.429 118.700 -0.632 0.000 2.069 104 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 104 N C 1.699 176.984 175.510 -0.374 0.000 1.031 104 N CA 1.208 53.836 53.050 -0.704 0.000 0.852 104 N CB -0.141 37.929 38.487 -0.695 0.000 1.018 104 N HN 0.085 nan 8.380 nan 0.000 0.423 105 L N -0.444 120.608 121.223 -0.285 0.000 2.005 105 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 105 L C 2.325 179.086 176.870 -0.181 0.000 1.072 105 L CA 0.752 55.480 54.840 -0.187 0.000 0.744 105 L CB -0.750 41.233 42.059 -0.127 0.000 0.895 105 L HN 0.246 nan 8.230 nan 0.000 0.433 106 L N -0.229 120.861 121.223 -0.222 0.000 1.990 106 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 106 L C 2.631 179.387 176.870 -0.189 0.000 1.072 106 L CA 2.003 56.660 54.840 -0.306 0.000 0.755 106 L CB -0.603 41.219 42.059 -0.396 0.000 0.889 106 L HN 0.126 nan 8.230 nan 0.000 0.432 107 S N -0.906 114.749 115.700 -0.076 0.000 2.382 107 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 107 S C 1.842 176.455 174.600 0.022 0.000 1.027 107 S CA 1.398 59.629 58.200 0.053 0.000 0.991 107 S CB -0.318 62.931 63.200 0.083 0.000 0.823 107 S HN 0.582 nan 8.310 nan 0.000 0.469 108 Q N 0.240 120.018 119.800 -0.037 0.000 2.172 108 Q HA 0.091 4.431 4.340 -0.001 0.000 0.200 108 Q C 2.057 178.050 176.000 -0.012 0.000 0.964 108 Q CA 0.788 56.580 55.803 -0.019 0.000 0.855 108 Q CB -0.207 28.509 28.738 -0.035 0.000 0.918 108 Q HN 0.497 nan 8.270 nan 0.000 0.444 109 L N -0.773 120.422 121.223 -0.047 0.000 2.209 109 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 109 L C 1.914 178.775 176.870 -0.014 0.000 1.094 109 L CA 0.809 55.623 54.840 -0.044 0.000 0.790 109 L CB -0.044 41.960 42.059 -0.092 0.000 0.932 109 L HN 0.076 nan 8.230 nan 0.000 0.447 110 A N -0.935 121.882 122.820 -0.005 0.000 2.431 110 A HA 0.403 4.723 4.320 -0.001 0.000 0.239 110 A C 0.655 178.371 177.584 0.221 0.000 1.230 110 A CA -0.193 51.891 52.037 0.078 0.000 0.928 110 A CB 0.243 19.183 19.000 -0.100 0.000 1.006 110 A HN 0.186 nan 8.150 nan 0.000 0.520 111 I N 0.743 121.411 120.570 0.164 0.000 2.406 111 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 111 I C -0.508 175.652 176.117 0.072 0.000 0.999 111 I CA -0.533 60.848 61.300 0.134 0.000 1.124 111 I CB 2.025 40.090 38.000 0.109 0.000 1.289 111 I HN -0.005 nan 8.210 nan 0.000 0.441 112 K N 6.940 127.375 120.400 0.058 0.000 2.172 112 K HA 0.412 4.732 4.320 -0.001 0.000 0.276 112 K C -2.468 174.132 176.600 -0.000 0.000 1.013 112 K CA -1.622 54.683 56.287 0.030 0.000 0.913 112 K CB 0.928 33.450 32.500 0.036 0.000 1.055 112 K HN 0.187 nan 8.250 nan 0.000 0.461 113 P HA -0.088 nan 4.420 nan 0.000 0.264 113 P C 0.573 177.837 177.300 -0.060 0.000 1.183 113 P CA 0.982 64.060 63.100 -0.036 0.000 0.763 113 P CB 0.572 32.257 31.700 -0.025 0.000 0.807 114 G N 1.362 110.096 108.800 -0.110 0.000 2.241 114 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 114 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 114 G C 0.267 175.003 174.900 -0.273 0.000 0.998 114 G CA -0.327 44.673 45.100 -0.166 0.000 0.621 114 G HN 0.559 nan 8.290 nan 0.000 0.519 115 Q N -0.595 119.093 119.800 -0.188 0.000 2.443 115 Q HA 0.531 4.871 4.340 -0.001 0.000 0.232 115 Q C -0.513 175.298 176.000 -0.316 0.000 1.026 115 Q CA -0.161 55.547 55.803 -0.158 0.000 0.924 115 Q CB 0.522 29.250 28.738 -0.018 0.000 1.256 115 Q HN 0.433 nan 8.270 nan 0.000 0.519 116 Y N -0.476 119.800 120.300 -0.039 0.000 2.361 116 Y HA 0.395 4.944 4.550 -0.001 0.000 0.332 116 Y C -0.219 175.607 175.900 -0.123 0.000 1.101 116 Y CA -0.776 57.282 58.100 -0.070 0.000 1.137 116 Y CB 1.355 39.768 38.460 -0.077 0.000 1.207 116 Y HN 0.211 nan 8.280 nan 0.000 0.463 117 V N 3.095 123.000 119.914 -0.016 0.000 2.409 117 V HA 0.742 4.861 4.120 -0.001 0.000 0.291 117 V C -0.319 175.709 176.094 -0.111 0.000 1.020 117 V CA -0.889 61.316 62.300 -0.160 0.000 0.848 117 V CB 1.204 32.858 31.823 -0.281 0.000 0.990 117 V HN 0.875 nan 8.190 nan 0.000 0.430 118 A N 3.721 126.468 122.820 -0.121 0.000 2.317 118 A HA 0.976 5.296 4.320 -0.001 0.000 0.327 118 A C 0.206 177.755 177.584 -0.058 0.000 1.178 118 A CA -0.010 51.908 52.037 -0.197 0.000 0.817 118 A CB 1.484 20.399 19.000 -0.142 0.000 1.189 118 A HN 1.139 nan 8.150 nan 0.000 0.489 119 G N 0.740 109.495 108.800 -0.075 0.000 2.690 119 G HA2 0.476 4.435 3.960 -0.001 0.000 0.291 119 G HA3 0.476 4.435 3.960 -0.001 0.000 0.291 119 G C -1.026 173.974 174.900 0.167 0.000 1.403 119 G CA -0.828 44.390 45.100 0.197 0.000 0.864 119 G HN 0.872 nan 8.290 nan 0.000 0.480 120 N N 0.605 119.394 118.700 0.148 0.000 2.968 120 N HA 0.322 5.061 4.740 -0.001 0.000 0.271 120 N C 0.362 175.955 175.510 0.137 0.000 1.174 120 N CA -0.273 52.834 53.050 0.094 0.000 1.096 120 N CB 0.420 38.911 38.487 0.006 0.000 1.403 120 N HN 0.921 nan 8.380 nan 0.000 0.522 121 M N 0.560 120.323 119.600 0.273 0.000 7.305 121 M HA -0.230 4.250 4.480 -0.001 0.000 0.157 121 M C -1.376 175.129 176.300 0.342 0.000 0.492 121 M CA -0.122 55.368 55.300 0.317 0.000 1.310 121 M CB -0.107 32.533 32.600 0.066 0.000 0.431 121 M HN 0.581 nan 8.290 nan 0.000 0.190 122 Y N 2.767 123.098 120.300 0.053 0.000 2.316 122 Y HA 0.781 5.330 4.550 -0.001 0.000 0.324 122 Y C -1.151 174.712 175.900 -0.062 0.000 1.267 122 Y CA -0.933 56.940 58.100 -0.379 0.000 1.311 122 Y CB 0.684 38.732 38.460 -0.687 0.000 1.267 122 Y HN 0.470 nan 8.280 nan 0.000 0.516 123 F N 2.235 121.856 119.950 -0.550 0.000 2.561 123 F HA 0.380 4.906 4.527 -0.001 0.000 0.321 123 F C 1.308 176.984 175.800 -0.208 0.000 1.065 123 F CA -0.300 57.360 58.000 -0.566 0.000 0.934 123 F CB 1.876 40.721 39.000 -0.258 0.000 1.215 123 F HN 0.836 nan 8.300 nan 0.000 0.471 124 T N -1.364 112.391 114.554 -1.332 0.000 2.580 124 T HA -0.213 4.136 4.350 -0.001 0.000 0.265 124 T C 1.792 176.413 174.700 -0.132 0.000 1.063 124 T CA 2.411 64.183 62.100 -0.547 0.000 1.170 124 T CB -1.162 67.281 68.868 -0.708 0.000 0.863 124 T HN 0.739 nan 8.240 nan 0.000 0.418 125 T N -0.059 114.460 114.554 -0.057 0.000 2.857 125 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 125 T C 2.180 177.081 174.700 0.336 0.000 1.048 125 T CA 1.624 63.883 62.100 0.265 0.000 1.139 125 T CB -1.476 67.643 68.868 0.419 0.000 0.874 125 T HN 0.502 nan 8.240 nan 0.000 0.455 126 T N 1.870 116.630 114.554 0.344 0.000 2.652 126 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 126 T C 2.014 176.831 174.700 0.194 0.000 1.039 126 T CA 1.574 63.849 62.100 0.293 0.000 1.153 126 T CB -0.357 68.683 68.868 0.286 0.000 0.863 126 T HN 0.425 nan 8.240 nan 0.000 0.428 127 R N -0.382 120.174 120.500 0.094 0.000 2.096 127 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 127 R C 2.354 178.692 176.300 0.065 0.000 1.127 127 R CA 1.185 57.289 56.100 0.006 0.000 0.968 127 R CB -0.463 29.776 30.300 -0.101 0.000 0.861 127 R HN 0.528 nan 8.270 nan 0.000 0.440 128 Y N 0.355 120.652 120.300 -0.006 0.000 2.181 128 Y HA -0.272 4.277 4.550 -0.001 0.000 0.288 128 Y C 2.198 178.038 175.900 -0.100 0.000 1.146 128 Y CA 1.931 59.989 58.100 -0.070 0.000 1.164 128 Y CB -0.087 38.301 38.460 -0.120 0.000 0.982 128 Y HN 0.218 nan 8.280 nan 0.000 0.515 129 H N -0.094 118.973 119.070 -0.005 0.000 2.423 129 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 129 H C 2.058 177.343 175.328 -0.071 0.000 1.075 129 H CA 1.690 57.697 56.048 -0.068 0.000 1.342 129 H CB -0.099 29.684 29.762 0.035 0.000 1.395 129 H HN 0.564 nan 8.280 nan 0.000 0.530 130 Q N 0.647 120.504 119.800 0.096 0.000 2.020 130 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 130 Q C 2.214 178.202 176.000 -0.021 0.000 0.982 130 Q CA 1.493 57.337 55.803 0.067 0.000 0.838 130 Q CB 0.066 28.869 28.738 0.108 0.000 0.899 130 Q HN 0.564 nan 8.270 nan 0.000 0.423 131 E N 0.578 120.728 120.200 -0.083 0.000 2.072 131 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 131 E C 1.924 178.406 176.600 -0.196 0.000 0.985 131 E CA 0.864 57.194 56.400 -0.118 0.000 0.801 131 E CB -0.037 29.605 29.700 -0.097 0.000 0.750 131 E HN 0.151 nan 8.360 nan 0.000 0.452 132 K N 1.063 121.243 120.400 -0.368 0.000 2.113 132 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 132 K C 1.385 177.900 176.600 -0.142 0.000 1.047 132 K CA 1.304 57.386 56.287 -0.342 0.000 0.928 132 K CB 0.100 32.299 32.500 -0.502 0.000 0.716 132 K HN 0.001 nan 8.250 nan 0.000 0.446 133 N N -0.682 117.964 118.700 -0.090 0.000 2.322 133 N HA 0.051 4.791 4.740 -0.001 0.000 0.194 133 N C 0.307 175.797 175.510 -0.033 0.000 1.126 133 N CA 0.884 53.914 53.050 -0.033 0.000 0.845 133 N CB 1.246 39.736 38.487 0.006 0.000 0.976 133 N HN 0.476 nan 8.380 nan 0.000 0.475 134 G N 0.331 109.096 108.800 -0.057 0.000 2.157 134 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 134 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 134 G C 0.181 175.033 174.900 -0.080 0.000 0.982 134 G CA 0.077 45.140 45.100 -0.061 0.000 0.650 134 G HN 0.537 nan 8.290 nan 0.000 0.527 135 A N -0.309 122.470 122.820 -0.069 0.000 2.340 135 A HA 0.750 5.070 4.320 -0.001 0.000 0.268 135 A C 0.434 177.970 177.584 -0.080 0.000 1.100 135 A CA 0.039 52.022 52.037 -0.090 0.000 0.803 135 A CB 1.250 20.220 19.000 -0.050 0.000 1.043 135 A HN 1.119 nan 8.150 nan 0.000 0.488 136 V N 2.638 122.462 119.914 -0.150 0.000 2.383 136 V HA 0.230 4.350 4.120 -0.001 0.000 0.275 136 V C -0.210 175.945 176.094 0.102 0.000 1.036 136 V CA -0.194 62.076 62.300 -0.051 0.000 0.889 136 V CB 0.613 32.323 31.823 -0.190 0.000 0.985 136 V HN 0.725 nan 8.190 nan 0.000 0.459 137 F N 6.402 126.368 119.950 0.028 0.000 2.456 137 F HA 0.512 5.039 4.527 -0.001 0.000 0.358 137 F C -0.038 175.811 175.800 0.082 0.000 1.095 137 F CA -0.022 58.008 58.000 0.049 0.000 1.216 137 F CB 0.926 39.950 39.000 0.041 0.000 1.125 137 F HN 0.252 nan 8.300 nan 0.000 0.549 138 V N 5.790 125.241 119.914 -0.772 0.000 2.448 138 V HA 0.194 4.313 4.120 -0.001 0.000 0.295 138 V C -0.743 174.751 176.094 -0.999 0.000 1.025 138 V CA -0.928 61.010 62.300 -0.604 0.000 0.859 138 V CB 1.531 33.182 31.823 -0.286 0.000 0.988 138 V HN 0.645 nan 8.190 nan 0.000 0.431 139 D N 4.495 124.543 120.400 -0.587 0.000 2.295 139 D HA 0.325 4.965 4.640 -0.001 0.000 0.248 139 D C 0.616 176.847 176.300 -0.115 0.000 1.154 139 D CA -0.247 53.603 54.000 -0.249 0.000 0.857 139 D CB 1.145 42.034 40.800 0.149 0.000 1.117 139 D HN 0.598 nan 8.370 nan 0.000 0.468 140 I N 1.727 122.251 120.570 -0.078 0.000 4.050 140 I HA 0.297 4.467 4.170 -0.001 0.000 0.327 140 I C 0.229 176.346 176.117 0.001 0.000 1.473 140 I CA -0.627 60.644 61.300 -0.048 0.000 1.124 140 I CB 0.581 38.534 38.000 -0.078 0.000 1.129 140 I HN 0.056 nan 8.210 nan 0.000 0.428 141 V N 2.593 122.534 119.914 0.045 0.000 2.963 141 V HA 0.198 4.318 4.120 -0.001 0.000 0.306 141 V C 0.939 177.058 176.094 0.043 0.000 1.077 141 V CA -0.025 62.293 62.300 0.030 0.000 1.124 141 V CB 0.739 32.568 31.823 0.011 0.000 0.987 141 V HN 0.460 nan 8.190 nan 0.000 0.487 142 R N 3.719 124.227 120.500 0.014 0.000 2.697 142 R HA -0.019 4.321 4.340 -0.001 0.000 0.265 142 R C 0.834 177.176 176.300 0.071 0.000 1.009 142 R CA -0.029 56.086 56.100 0.025 0.000 1.099 142 R CB 0.130 30.431 30.300 0.002 0.000 0.965 142 R HN 0.756 nan 8.270 nan 0.000 0.428 143 D N 2.527 122.976 120.400 0.083 0.000 2.158 143 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 143 D C 1.359 177.727 176.300 0.113 0.000 0.995 143 D CA 1.584 55.660 54.000 0.127 0.000 0.846 143 D CB 0.100 40.938 40.800 0.064 0.000 0.941 143 D HN 0.525 nan 8.370 nan 0.000 0.456 144 E N 0.572 120.800 120.200 0.045 0.000 2.209 144 E HA -0.093 4.257 4.350 -0.001 0.000 0.196 144 E C 1.981 178.569 176.600 -0.020 0.000 0.993 144 E CA 1.041 57.450 56.400 0.014 0.000 0.819 144 E CB -0.319 29.378 29.700 -0.005 0.000 0.745 144 E HN 0.290 nan 8.360 nan 0.000 0.477 145 A N 0.523 123.305 122.820 -0.063 0.000 2.070 145 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 145 A C 1.411 178.850 177.584 -0.242 0.000 1.159 145 A CA 1.214 53.145 52.037 -0.176 0.000 0.656 145 A CB -0.510 18.346 19.000 -0.239 0.000 0.800 145 A HN 0.305 nan 8.150 nan 0.000 0.453 146 H N -0.991 118.070 119.070 -0.015 0.000 2.539 146 H HA 0.044 4.599 4.556 -0.001 0.000 0.267 146 H C -0.401 174.923 175.328 -0.006 0.000 0.982 146 H CA 0.451 56.498 56.048 -0.002 0.000 1.146 146 H CB 0.282 30.054 29.762 0.017 0.000 1.382 146 H HN 0.373 nan 8.280 nan 0.000 0.577 147 D N 0.622 121.059 120.400 0.061 0.000 2.443 147 D HA 0.243 4.882 4.640 -0.001 0.000 0.221 147 D C 1.122 177.420 176.300 -0.005 0.000 1.097 147 D CA -0.187 53.834 54.000 0.034 0.000 0.865 147 D CB 1.057 41.874 40.800 0.027 0.000 1.034 147 D HN 0.135 nan 8.370 nan 0.000 0.511 148 A N 3.114 125.934 122.820 -0.000 0.000 1.892 148 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 148 A C 1.923 179.493 177.584 -0.023 0.000 1.188 148 A CA 1.941 53.967 52.037 -0.019 0.000 0.631 148 A CB -0.585 18.420 19.000 0.009 0.000 0.822 148 A HN 0.576 nan 8.150 nan 0.000 0.447 149 G N -1.627 107.168 108.800 -0.008 0.000 2.712 149 G HA2 0.293 4.253 3.960 -0.001 0.000 0.212 149 G HA3 0.293 4.253 3.960 -0.001 0.000 0.212 149 G C 0.454 175.344 174.900 -0.017 0.000 1.142 149 G CA 0.161 45.256 45.100 -0.009 0.000 0.789 149 G HN 0.412 nan 8.290 nan 0.000 0.535 150 L N 1.496 122.707 121.223 -0.020 0.000 2.385 150 L HA 0.252 4.592 4.340 -0.001 0.000 0.281 150 L C 0.212 177.060 176.870 -0.037 0.000 1.106 150 L CA -0.470 54.356 54.840 -0.022 0.000 0.856 150 L CB -0.013 42.036 42.059 -0.017 0.000 1.186 150 L HN 0.106 nan 8.230 nan 0.000 0.453 151 N N 6.051 124.731 118.700 -0.032 0.000 2.663 151 N HA 0.370 5.109 4.740 -0.001 0.000 0.250 151 N C -0.816 174.669 175.510 -0.043 0.000 1.129 151 N CA -0.371 52.655 53.050 -0.040 0.000 0.995 151 N CB 0.103 38.573 38.487 -0.028 0.000 1.324 151 N HN 0.649 nan 8.380 nan 0.000 0.512 152 I N -0.165 120.368 120.570 -0.061 0.000 2.730 152 I HA 0.707 4.877 4.170 -0.001 0.000 0.298 152 I C -0.152 175.901 176.117 -0.107 0.000 1.089 152 I CA -1.249 60.017 61.300 -0.057 0.000 1.041 152 I CB 1.895 39.875 38.000 -0.033 0.000 1.235 152 I HN 0.128 nan 8.210 nan 0.000 0.423 153 A N 3.982 126.740 122.820 -0.102 0.000 2.386 153 A HA 0.604 4.923 4.320 -0.001 0.000 0.248 153 A C 0.004 177.492 177.584 -0.159 0.000 1.082 153 A CA -0.195 51.700 52.037 -0.238 0.000 0.789 153 A CB -0.470 18.432 19.000 -0.163 0.000 1.025 153 A HN 0.960 nan 8.150 nan 0.000 0.490 154 F N -0.737 119.126 119.950 -0.146 0.000 3.027 154 F HA -0.230 4.297 4.527 -0.001 0.000 0.276 154 F C 1.387 177.097 175.800 -0.149 0.000 0.967 154 F CA 1.053 58.958 58.000 -0.158 0.000 0.929 154 F CB -1.486 37.444 39.000 -0.116 0.000 0.873 154 F HN 0.808 nan 8.300 nan 0.000 0.787 155 K N 0.301 120.634 120.400 -0.111 0.000 2.280 155 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 155 K C 2.185 178.725 176.600 -0.100 0.000 1.047 155 K CA 1.025 57.248 56.287 -0.108 0.000 0.942 155 K CB -0.330 32.071 32.500 -0.164 0.000 0.739 155 K HN 0.605 nan 8.250 nan 0.000 0.457 156 G N 0.680 109.422 108.800 -0.096 0.000 2.650 156 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.214 156 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.214 156 G C -0.060 174.801 174.900 -0.066 0.000 1.136 156 G CA -0.104 44.939 45.100 -0.095 0.000 0.789 156 G HN 0.195 nan 8.290 nan 0.000 0.536 157 D N 0.266 120.645 120.400 -0.035 0.000 2.488 157 D HA 0.086 4.725 4.640 -0.001 0.000 0.238 157 D C 0.679 176.952 176.300 -0.044 0.000 1.138 157 D CA 0.158 54.132 54.000 -0.043 0.000 0.873 157 D CB 1.102 41.887 40.800 -0.026 0.000 1.183 157 D HN 0.071 nan 8.370 nan 0.000 0.458 158 I N 1.947 122.486 120.570 -0.052 0.000 2.588 158 I HA -0.072 4.098 4.170 -0.001 0.000 0.283 158 I C 0.877 176.974 176.117 -0.033 0.000 1.119 158 I CA -0.025 61.253 61.300 -0.037 0.000 1.419 158 I CB 0.523 38.501 38.000 -0.037 0.000 1.394 158 I HN 0.201 nan 8.210 nan 0.000 0.562 159 D N 7.085 127.471 120.400 -0.023 0.000 2.344 159 D HA 0.022 4.662 4.640 -0.001 0.000 0.253 159 D C 0.913 177.195 176.300 -0.029 0.000 1.255 159 D CA -0.158 53.829 54.000 -0.022 0.000 0.894 159 D CB 0.969 41.762 40.800 -0.013 0.000 1.067 159 D HN 0.334 nan 8.370 nan 0.000 0.492 160 L N 3.973 125.178 121.223 -0.031 0.000 2.191 160 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 160 L C 2.158 179.009 176.870 -0.031 0.000 1.103 160 L CA 1.170 55.991 54.840 -0.031 0.000 0.769 160 L CB -0.645 41.397 42.059 -0.029 0.000 0.908 160 L HN 0.510 nan 8.230 nan 0.000 0.438 161 K N 0.198 120.581 120.400 -0.029 0.000 2.097 161 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 161 K C 2.096 178.670 176.600 -0.043 0.000 1.050 161 K CA 1.103 57.371 56.287 -0.031 0.000 0.938 161 K CB 0.198 32.683 32.500 -0.025 0.000 0.718 161 K HN 0.197 nan 8.250 nan 0.000 0.442 162 K N 0.410 120.784 120.400 -0.044 0.000 2.057 162 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 162 K C 2.038 178.592 176.600 -0.077 0.000 1.050 162 K CA 0.927 57.179 56.287 -0.058 0.000 0.935 162 K CB -0.138 32.333 32.500 -0.049 0.000 0.715 162 K HN 0.057 nan 8.250 nan 0.000 0.439 163 L N 1.714 122.897 121.223 -0.067 0.000 2.017 163 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 163 L C 2.392 179.204 176.870 -0.097 0.000 1.073 163 L CA 1.847 56.641 54.840 -0.077 0.000 0.745 163 L CB -0.722 41.306 42.059 -0.051 0.000 0.894 163 L HN 0.097 nan 8.230 nan 0.000 0.432 164 Q N 0.160 119.913 119.800 -0.078 0.000 2.077 164 Q HA -0.284 4.056 4.340 -0.001 0.000 0.206 164 Q C 2.388 178.325 176.000 -0.105 0.000 0.989 164 Q CA 2.342 58.093 55.803 -0.087 0.000 0.853 164 Q CB -0.364 28.346 28.738 -0.046 0.000 0.907 164 Q HN 0.550 nan 8.270 nan 0.000 0.418 165 K N -0.716 119.630 120.400 -0.091 0.000 2.063 165 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 165 K C 1.983 178.504 176.600 -0.132 0.000 1.048 165 K CA 1.364 57.593 56.287 -0.096 0.000 0.928 165 K CB -0.313 32.137 32.500 -0.083 0.000 0.713 165 K HN 0.295 nan 8.250 nan 0.000 0.442 166 L N 1.593 122.723 121.223 -0.155 0.000 2.012 166 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 166 L C 1.995 178.741 176.870 -0.207 0.000 1.073 166 L CA 1.547 56.263 54.840 -0.207 0.000 0.748 166 L CB -0.292 41.642 42.059 -0.209 0.000 0.891 166 L HN 0.226 nan 8.230 nan 0.000 0.431 167 I N -0.445 120.006 120.570 -0.198 0.000 2.163 167 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 167 I C 2.013 178.020 176.117 -0.184 0.000 1.085 167 I CA 1.496 62.654 61.300 -0.237 0.000 1.347 167 I CB -0.605 37.143 38.000 -0.420 0.000 1.044 167 I HN 0.284 nan 8.210 nan 0.000 0.408 168 D N 0.589 120.900 120.400 -0.149 0.000 2.144 168 D HA -0.157 4.483 4.640 -0.001 0.000 0.200 168 D C 2.109 178.358 176.300 -0.084 0.000 0.978 168 D CA 1.242 55.186 54.000 -0.093 0.000 0.833 168 D CB -0.169 40.590 40.800 -0.068 0.000 0.961 168 D HN 0.471 nan 8.370 nan 0.000 0.470 169 E N -0.055 120.078 120.200 -0.112 0.000 2.122 169 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 169 E C 1.768 178.298 176.600 -0.116 0.000 0.977 169 E CA 0.586 56.921 56.400 -0.108 0.000 0.820 169 E CB 0.328 29.952 29.700 -0.127 0.000 0.770 169 E HN 0.053 nan 8.360 nan 0.000 0.462 170 K N -0.369 119.934 120.400 -0.162 0.000 2.335 170 K HA 0.181 4.500 4.320 -0.001 0.000 0.195 170 K C 0.702 177.274 176.600 -0.048 0.000 1.058 170 K CA 0.743 56.945 56.287 -0.143 0.000 0.988 170 K CB 1.099 33.393 32.500 -0.343 0.000 0.880 170 K HN 0.170 nan 8.250 nan 0.000 0.513 171 G N 0.772 109.535 108.800 -0.062 0.000 2.895 171 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.686 171 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.686 171 G C 0.675 175.568 174.900 -0.011 0.000 1.108 171 G CA -0.214 44.873 45.100 -0.021 0.000 0.761 171 G HN 0.181 nan 8.290 nan 0.000 0.611 172 A N 1.172 123.991 122.820 -0.002 0.000 1.978 172 A HA -0.019 4.301 4.320 -0.001 0.000 0.220 172 A C 2.264 179.886 177.584 0.064 0.000 1.170 172 A CA 2.236 54.288 52.037 0.024 0.000 0.636 172 A CB -0.327 18.724 19.000 0.085 0.000 0.810 172 A HN 1.398 nan 8.150 nan 0.000 0.448 173 E N 0.242 120.483 120.200 0.069 0.000 2.265 173 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 173 E C 0.489 177.142 176.600 0.088 0.000 0.996 173 E CA 1.164 57.611 56.400 0.077 0.000 0.832 173 E CB -0.574 29.166 29.700 0.066 0.000 0.756 173 E HN 0.622 nan 8.360 nan 0.000 0.491 174 N N 0.614 119.374 118.700 0.100 0.000 2.280 174 N HA 0.184 4.924 4.740 -0.001 0.000 0.192 174 N C 0.051 175.677 175.510 0.193 0.000 1.109 174 N CA 0.084 53.221 53.050 0.145 0.000 0.855 174 N CB 0.782 39.383 38.487 0.191 0.000 0.974 174 N HN 0.233 nan 8.380 nan 0.000 0.482 175 I N 1.039 121.691 120.570 0.137 0.000 2.297 175 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 175 I C 1.329 177.520 176.117 0.124 0.000 1.033 175 I CA -0.469 60.906 61.300 0.125 0.000 1.253 175 I CB 1.621 39.662 38.000 0.068 0.000 1.396 175 I HN -0.074 nan 8.210 nan 0.000 0.476 176 A N 7.303 130.184 122.820 0.101 0.000 1.877 176 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 176 A C 0.467 178.270 177.584 0.364 0.000 1.186 176 A CA 1.634 53.779 52.037 0.180 0.000 0.620 176 A CB -0.150 18.920 19.000 0.117 0.000 0.822 176 A HN 0.789 nan 8.150 nan 0.000 0.443 177 Y N -4.746 115.671 120.300 0.196 0.000 2.774 177 Y HA 0.609 5.159 4.550 -0.001 0.000 0.346 177 Y C -1.218 174.799 175.900 0.194 0.000 1.222 177 Y CA -2.149 56.089 58.100 0.229 0.000 1.088 177 Y CB 0.370 39.093 38.460 0.439 0.000 1.354 177 Y HN -0.088 nan 8.280 nan 0.000 0.455 178 I N 2.081 122.873 120.570 0.370 0.000 2.331 178 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 178 I C -0.202 176.182 176.117 0.444 0.000 0.998 178 I CA -1.097 60.358 61.300 0.259 0.000 1.267 178 I CB 0.949 39.051 38.000 0.170 0.000 1.386 178 I HN 0.859 nan 8.210 nan 0.000 0.476 179 C N 8.266 127.789 119.300 0.372 0.000 2.200 179 C HA 0.442 4.901 4.460 -0.001 0.000 0.328 179 C C 0.202 175.343 174.990 0.252 0.000 1.148 179 C CA -0.603 58.672 59.018 0.427 0.000 1.624 179 C CB -1.134 26.866 27.740 0.432 0.000 2.167 179 C HN 0.686 nan 8.230 nan 0.000 0.484 180 L N 6.700 128.040 121.223 0.195 0.000 2.262 180 L HA 0.659 4.999 4.340 -0.001 0.000 0.288 180 L C 0.331 177.112 176.870 -0.148 0.000 1.035 180 L CA -0.026 54.787 54.840 -0.045 0.000 0.820 180 L CB 0.918 42.846 42.059 -0.218 0.000 1.204 180 L HN 0.771 nan 8.230 nan 0.000 0.424 181 A N 5.261 128.024 122.820 -0.094 0.000 2.301 181 A HA 0.677 4.996 4.320 -0.001 0.000 0.312 181 A C -0.701 176.786 177.584 -0.162 0.000 1.182 181 A CA -0.471 51.511 52.037 -0.092 0.000 0.826 181 A CB 1.263 20.233 19.000 -0.050 0.000 1.134 181 A HN 0.660 nan 8.150 nan 0.000 0.501 182 V N 1.065 120.894 119.914 -0.142 0.000 2.525 182 V HA 0.728 4.847 4.120 -0.001 0.000 0.299 182 V C 0.277 176.333 176.094 -0.064 0.000 1.034 182 V CA -0.087 62.138 62.300 -0.125 0.000 0.863 182 V CB 0.419 32.139 31.823 -0.171 0.000 0.999 182 V HN 1.130 nan 8.190 nan 0.000 0.423 183 T N 1.737 116.257 114.554 -0.058 0.000 2.652 183 T HA 0.431 4.781 4.350 -0.001 0.000 0.319 183 T C 0.271 174.895 174.700 -0.126 0.000 1.029 183 T CA -0.307 61.746 62.100 -0.079 0.000 0.990 183 T CB 0.954 69.795 68.868 -0.045 0.000 1.098 183 T HN 0.871 nan 8.240 nan 0.000 0.520 184 V N 2.930 122.766 119.914 -0.131 0.000 2.353 184 V HA 0.190 4.309 4.120 -0.001 0.000 0.264 184 V C 1.589 177.605 176.094 -0.129 0.000 1.049 184 V CA -0.616 61.603 62.300 -0.135 0.000 0.896 184 V CB 0.029 31.775 31.823 -0.128 0.000 1.025 184 V HN 0.922 nan 8.190 nan 0.000 0.475 185 N N 5.259 123.877 118.700 -0.138 0.000 2.043 185 N HA -0.132 4.607 4.740 -0.001 0.000 0.193 185 N C 1.334 176.877 175.510 0.055 0.000 1.037 185 N CA 1.902 54.929 53.050 -0.037 0.000 0.851 185 N CB -0.033 38.339 38.487 -0.191 0.000 1.027 185 N HN 0.691 nan 8.380 nan 0.000 0.422 186 L N -0.173 121.037 121.223 -0.022 0.000 2.552 186 L HA 0.156 4.495 4.340 -0.001 0.000 0.227 186 L C 1.839 178.590 176.870 -0.197 0.000 1.146 186 L CA 0.492 55.303 54.840 -0.047 0.000 0.858 186 L CB -0.273 41.727 42.059 -0.099 0.000 0.969 186 L HN 0.172 nan 8.230 nan 0.000 0.451 187 A N -0.263 122.403 122.820 -0.257 0.000 2.238 187 A HA 0.338 4.658 4.320 -0.001 0.000 0.208 187 A C 1.601 178.890 177.584 -0.492 0.000 1.177 187 A CA 0.794 52.640 52.037 -0.319 0.000 0.804 187 A CB -0.134 18.707 19.000 -0.264 0.000 0.823 187 A HN 0.469 nan 8.150 nan 0.000 0.482 188 G N -2.605 105.729 108.800 -0.777 0.000 2.148 188 G HA2 0.310 4.270 3.960 -0.001 0.000 0.157 188 G HA3 0.310 4.270 3.960 -0.001 0.000 0.157 188 G C 1.103 175.768 174.900 -0.392 0.000 1.012 188 G CA 0.322 44.670 45.100 -1.253 0.000 0.677 188 G HN 2.003 nan 8.290 nan 0.000 0.506 189 G N -0.862 107.911 108.800 -0.044 0.000 2.248 189 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.263 189 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.263 189 G C 0.045 174.906 174.900 -0.065 0.000 1.082 189 G CA 0.571 45.785 45.100 0.188 0.000 0.863 189 G HN 0.960 nan 8.290 nan 0.000 0.495 190 Q N 0.270 119.954 119.800 -0.194 0.000 2.267 190 Q HA 0.407 4.746 4.340 -0.001 0.000 0.255 190 Q C -1.981 173.845 176.000 -0.291 0.000 0.923 190 Q CA -1.693 53.921 55.803 -0.315 0.000 0.925 190 Q CB 2.084 30.657 28.738 -0.276 0.000 1.195 190 Q HN 0.413 nan 8.270 nan 0.000 0.417 191 P HA 0.211 nan 4.420 nan 0.000 0.276 191 P C -0.562 176.757 177.300 0.032 0.000 1.252 191 P CA -0.394 62.591 63.100 -0.192 0.000 0.802 191 P CB 1.012 32.531 31.700 -0.301 0.000 1.035 192 V N 0.993 120.959 119.914 0.086 0.000 2.513 192 V HA 0.288 4.408 4.120 -0.001 0.000 0.299 192 V C 0.805 176.872 176.094 -0.046 0.000 1.035 192 V CA -0.494 61.822 62.300 0.026 0.000 0.889 192 V CB 1.443 33.191 31.823 -0.126 0.000 0.988 192 V HN 0.733 nan 8.190 nan 0.000 0.440 193 S N 4.051 119.555 115.700 -0.327 0.000 2.592 193 S HA 0.302 4.771 4.470 -0.001 0.000 0.271 193 S C 0.908 175.220 174.600 -0.480 0.000 1.326 193 S CA -0.420 57.286 58.200 -0.823 0.000 1.024 193 S CB 1.070 63.626 63.200 -1.075 0.000 0.921 193 S HN 0.640 nan 8.310 nan 0.000 0.527 194 M N 2.626 121.915 119.600 -0.519 0.000 2.108 194 M HA -0.024 4.456 4.480 -0.001 0.000 0.261 194 M C 2.176 178.310 176.300 -0.277 0.000 1.066 194 M CA 2.121 57.217 55.300 -0.340 0.000 1.107 194 M CB -1.405 30.964 32.600 -0.385 0.000 1.356 194 M HN 0.985 nan 8.290 nan 0.000 0.406 195 A N -0.178 122.490 122.820 -0.253 0.000 1.917 195 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 195 A C 2.167 179.616 177.584 -0.225 0.000 1.182 195 A CA 2.214 54.133 52.037 -0.195 0.000 0.633 195 A CB -1.287 17.622 19.000 -0.152 0.000 0.819 195 A HN 0.748 nan 8.150 nan 0.000 0.448 196 N N -0.879 117.679 118.700 -0.236 0.000 2.142 196 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 196 N C 1.912 177.305 175.510 -0.195 0.000 1.023 196 N CA 1.530 54.468 53.050 -0.187 0.000 0.852 196 N CB -0.169 38.216 38.487 -0.169 0.000 0.998 196 N HN 0.537 nan 8.380 nan 0.000 0.424 197 M N 0.439 119.901 119.600 -0.230 0.000 2.159 197 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 197 M C 2.407 178.470 176.300 -0.395 0.000 1.063 197 M CA 1.293 56.484 55.300 -0.182 0.000 1.110 197 M CB -0.194 32.380 32.600 -0.045 0.000 1.374 197 M HN 0.138 nan 8.290 nan 0.000 0.411 198 R N 0.483 120.561 120.500 -0.703 0.000 2.073 198 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 198 R C 2.186 178.282 176.300 -0.340 0.000 1.120 198 R CA 1.475 57.048 56.100 -0.878 0.000 0.967 198 R CB -0.254 29.596 30.300 -0.751 0.000 0.862 198 R HN 0.317 nan 8.270 nan 0.000 0.436 199 A N 0.482 123.164 122.820 -0.229 0.000 1.883 199 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 199 A C 2.263 179.803 177.584 -0.073 0.000 1.186 199 A CA 1.739 53.705 52.037 -0.119 0.000 0.624 199 A CB -0.657 18.284 19.000 -0.100 0.000 0.822 199 A HN 0.235 nan 8.150 nan 0.000 0.444 200 V N 0.161 120.032 119.914 -0.072 0.000 2.343 200 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 200 V C 2.681 178.790 176.094 0.026 0.000 1.051 200 V CA 2.437 64.730 62.300 -0.012 0.000 1.036 200 V CB -0.864 30.962 31.823 0.006 0.000 0.654 200 V HN 0.721 nan 8.190 nan 0.000 0.451 201 R N 0.711 121.224 120.500 0.022 0.000 2.081 201 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 201 R C 2.114 178.448 176.300 0.057 0.000 1.131 201 R CA 1.891 58.038 56.100 0.078 0.000 0.960 201 R CB -0.472 29.926 30.300 0.163 0.000 0.856 201 R HN 0.600 nan 8.270 nan 0.000 0.436 202 E N -0.139 120.074 120.200 0.021 0.000 2.077 202 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 202 E C 1.827 178.449 176.600 0.036 0.000 0.989 202 E CA 1.321 57.735 56.400 0.023 0.000 0.800 202 E CB -0.169 29.529 29.700 -0.003 0.000 0.746 202 E HN 0.238 nan 8.360 nan 0.000 0.452 203 L N 1.053 122.304 121.223 0.045 0.000 2.044 203 L HA -0.129 4.210 4.340 -0.001 0.000 0.205 203 L C 2.560 179.525 176.870 0.159 0.000 1.075 203 L CA 2.253 57.149 54.840 0.094 0.000 0.747 203 L CB -0.855 41.246 42.059 0.070 0.000 0.903 203 L HN 0.171 nan 8.230 nan 0.000 0.435 204 T N -2.910 111.711 114.554 0.111 0.000 2.737 204 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 204 T C 1.948 176.717 174.700 0.115 0.000 1.038 204 T CA 1.569 63.741 62.100 0.120 0.000 1.144 204 T CB -1.106 67.815 68.868 0.089 0.000 0.866 204 T HN 0.451 nan 8.240 nan 0.000 0.434 205 E N 1.783 122.029 120.200 0.076 0.000 2.118 205 E HA 0.087 4.437 4.350 -0.001 0.000 0.195 205 E C 2.423 179.039 176.600 0.027 0.000 0.992 205 E CA 1.684 58.114 56.400 0.050 0.000 0.804 205 E CB -1.308 28.417 29.700 0.041 0.000 0.741 205 E HN 0.897 nan 8.360 nan 0.000 0.458 206 A N -0.152 122.669 122.820 0.002 0.000 2.019 206 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 206 A C 2.017 179.476 177.584 -0.209 0.000 1.164 206 A CA 1.516 53.487 52.037 -0.109 0.000 0.644 206 A CB -0.463 18.442 19.000 -0.160 0.000 0.805 206 A HN 0.676 nan 8.150 nan 0.000 0.449 207 H N -1.690 117.392 119.070 0.019 0.000 2.586 207 H HA 0.248 4.804 4.556 -0.001 0.000 0.273 207 H C 1.528 176.874 175.328 0.030 0.000 0.997 207 H CA 0.573 56.634 56.048 0.021 0.000 1.177 207 H CB 0.269 30.042 29.762 0.018 0.000 1.471 207 H HN 0.615 nan 8.280 nan 0.000 0.538 208 G N 1.748 110.614 108.800 0.110 0.000 2.147 208 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 208 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 208 G C 0.115 175.074 174.900 0.099 0.000 1.005 208 G CA 0.148 45.300 45.100 0.086 0.000 0.713 208 G HN 0.308 nan 8.290 nan 0.000 0.515 209 I N 0.457 121.094 120.570 0.112 0.000 2.353 209 I HA 0.327 4.496 4.170 -0.001 0.000 0.293 209 I C 0.833 176.997 176.117 0.080 0.000 0.992 209 I CA -0.693 60.673 61.300 0.110 0.000 1.268 209 I CB 1.171 39.237 38.000 0.109 0.000 1.387 209 I HN -0.051 nan 8.210 nan 0.000 0.478 210 K N 4.562 125.012 120.400 0.083 0.000 2.237 210 K HA 0.530 4.849 4.320 -0.001 0.000 0.270 210 K C -0.945 175.616 176.600 -0.065 0.000 1.015 210 K CA -0.525 55.728 56.287 -0.056 0.000 0.949 210 K CB 1.518 33.979 32.500 -0.066 0.000 0.976 210 K HN 0.295 nan 8.250 nan 0.000 0.472 211 V N 3.831 123.577 119.914 -0.281 0.000 2.531 211 V HA 0.380 4.499 4.120 -0.001 0.000 0.301 211 V C -1.152 174.740 176.094 -0.336 0.000 1.034 211 V CA -0.814 61.441 62.300 -0.075 0.000 0.865 211 V CB 0.780 32.666 31.823 0.105 0.000 0.995 211 V HN 0.528 nan 8.190 nan 0.000 0.424 212 F N 3.862 123.961 119.950 0.250 0.000 2.493 212 F HA 0.633 5.160 4.527 -0.001 0.000 0.329 212 F C -0.300 175.734 175.800 0.389 0.000 1.126 212 F CA -0.826 57.271 58.000 0.163 0.000 0.937 212 F CB 1.470 40.393 39.000 -0.128 0.000 1.146 212 F HN 0.329 nan 8.300 nan 0.000 0.442 213 Y N 1.520 122.004 120.300 0.306 0.000 2.299 213 Y HA 0.177 4.726 4.550 -0.001 0.000 0.326 213 Y C 0.428 176.465 175.900 0.229 0.000 1.164 213 Y CA -1.333 56.932 58.100 0.275 0.000 1.234 213 Y CB 0.632 39.319 38.460 0.380 0.000 1.219 213 Y HN 0.424 nan 8.280 nan 0.000 0.497 214 D N 2.206 122.772 120.400 0.276 0.000 2.365 214 D HA 0.290 4.929 4.640 -0.001 0.000 0.237 214 D C 0.387 176.787 176.300 0.166 0.000 1.190 214 D CA 0.030 54.126 54.000 0.160 0.000 0.867 214 D CB 1.053 41.895 40.800 0.070 0.000 1.050 214 D HN 0.667 nan 8.370 nan 0.000 0.491 215 A N 3.214 126.171 122.820 0.227 0.000 2.238 215 A HA -0.010 4.309 4.320 -0.001 0.000 0.208 215 A C 1.994 179.687 177.584 0.180 0.000 1.177 215 A CA 0.357 52.590 52.037 0.326 0.000 0.804 215 A CB -0.140 19.081 19.000 0.368 0.000 0.823 215 A HN 0.584 nan 8.150 nan 0.000 0.482 216 T N 0.663 115.246 114.554 0.049 0.000 2.653 216 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 216 T C 1.277 175.986 174.700 0.015 0.000 1.035 216 T CA 1.779 63.869 62.100 -0.016 0.000 1.154 216 T CB -0.201 68.597 68.868 -0.117 0.000 0.862 216 T HN 0.581 nan 8.240 nan 0.000 0.441 217 R N 0.799 121.295 120.500 -0.005 0.000 3.130 217 R HA 0.264 4.604 4.340 -0.001 0.000 0.348 217 R C 1.745 178.101 176.300 0.093 0.000 1.241 217 R CA -0.216 55.903 56.100 0.031 0.000 1.141 217 R CB -0.312 29.952 30.300 -0.061 0.000 1.453 217 R HN 0.559 nan 8.270 nan 0.000 0.590 218 C N -2.659 116.730 119.300 0.150 0.000 2.448 218 C HA 0.046 4.505 4.460 -0.001 0.000 0.280 218 C C 2.094 177.181 174.990 0.163 0.000 1.398 218 C CA -0.182 58.917 59.018 0.135 0.000 1.774 218 C CB -0.634 27.230 27.740 0.206 0.000 1.888 218 C HN 0.274 nan 8.230 nan 0.000 0.519 219 V N 1.453 121.503 119.914 0.226 0.000 2.346 219 V HA -0.136 3.984 4.120 -0.001 0.000 0.244 219 V C 2.754 178.984 176.094 0.227 0.000 1.037 219 V CA 2.172 64.621 62.300 0.248 0.000 1.029 219 V CB -0.931 31.070 31.823 0.297 0.000 0.663 219 V HN 0.525 nan 8.190 nan 0.000 0.454 220 E N 0.683 121.009 120.200 0.209 0.000 2.097 220 E HA -0.313 4.037 4.350 -0.001 0.000 0.196 220 E C 2.068 178.880 176.600 0.353 0.000 1.000 220 E CA 1.866 58.403 56.400 0.229 0.000 0.804 220 E CB -0.313 29.527 29.700 0.234 0.000 0.740 220 E HN 0.677 nan 8.360 nan 0.000 0.454 221 N N 0.166 119.034 118.700 0.280 0.000 2.120 221 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 221 N C 1.703 177.359 175.510 0.243 0.000 1.024 221 N CA 1.347 54.561 53.050 0.273 0.000 0.852 221 N CB -0.044 38.502 38.487 0.099 0.000 1.003 221 N HN 0.153 nan 8.380 nan 0.000 0.424 222 A N -0.533 122.387 122.820 0.168 0.000 1.933 222 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 222 A C 2.069 179.738 177.584 0.143 0.000 1.175 222 A CA 1.243 53.353 52.037 0.122 0.000 0.628 222 A CB -1.161 17.921 19.000 0.137 0.000 0.814 222 A HN 0.613 nan 8.150 nan 0.000 0.444 223 Y N -0.424 119.934 120.300 0.096 0.000 2.128 223 Y HA -0.247 4.303 4.550 -0.001 0.000 0.284 223 Y C 1.900 177.803 175.900 0.005 0.000 1.154 223 Y CA 2.002 60.107 58.100 0.009 0.000 1.149 223 Y CB -0.570 37.789 38.460 -0.167 0.000 0.976 223 Y HN 0.281 nan 8.280 nan 0.000 0.505 224 F N -0.130 119.801 119.950 -0.031 0.000 2.171 224 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 224 F C 2.320 178.127 175.800 0.012 0.000 1.090 224 F CA 1.625 59.567 58.000 -0.096 0.000 1.293 224 F CB -0.659 38.310 39.000 -0.053 0.000 1.013 224 F HN 0.050 nan 8.300 nan 0.000 0.486 225 I N -0.014 120.716 120.570 0.267 0.000 2.142 225 I HA -0.349 3.820 4.170 -0.001 0.000 0.240 225 I C 2.531 178.676 176.117 0.047 0.000 1.078 225 I CA 1.581 62.945 61.300 0.106 0.000 1.343 225 I CB -0.515 37.348 38.000 -0.229 0.000 1.046 225 I HN 0.063 nan 8.210 nan 0.000 0.405 226 K N 0.974 121.364 120.400 -0.017 0.000 2.063 226 K HA -0.274 4.046 4.320 -0.001 0.000 0.208 226 K C 2.130 178.699 176.600 -0.052 0.000 1.048 226 K CA 1.916 58.207 56.287 0.008 0.000 0.928 226 K CB -0.087 32.416 32.500 0.004 0.000 0.713 226 K HN 0.301 nan 8.250 nan 0.000 0.442 227 E N -0.298 119.756 120.200 -0.244 0.000 2.072 227 E HA -0.168 4.182 4.350 -0.001 0.000 0.190 227 E C 1.490 178.087 176.600 -0.005 0.000 0.982 227 E CA 1.137 57.412 56.400 -0.209 0.000 0.803 227 E CB 0.284 29.706 29.700 -0.463 0.000 0.755 227 E HN 0.412 nan 8.360 nan 0.000 0.453 228 Q N -0.637 119.222 119.800 0.098 0.000 2.211 228 Q HA 0.148 4.487 4.340 -0.001 0.000 0.242 228 Q C -0.276 175.920 176.000 0.327 0.000 0.825 228 Q CA -0.148 55.770 55.803 0.192 0.000 0.951 228 Q CB 1.183 29.992 28.738 0.120 0.000 1.130 228 Q HN 0.042 nan 8.270 nan 0.000 0.496 229 E N 1.892 122.295 120.200 0.340 0.000 2.146 229 E HA 0.118 4.467 4.350 -0.001 0.000 0.282 229 E C -0.772 176.006 176.600 0.297 0.000 0.989 229 E CA -0.224 56.335 56.400 0.265 0.000 0.799 229 E CB 0.737 30.442 29.700 0.008 0.000 1.088 229 E HN 0.061 nan 8.360 nan 0.000 0.397 230 Q N 2.155 122.072 119.800 0.194 0.000 2.283 230 Q HA 0.055 4.394 4.340 -0.001 0.000 0.301 230 Q C 0.833 176.876 176.000 0.072 0.000 1.063 230 Q CA 1.350 57.223 55.803 0.115 0.000 0.952 230 Q CB 0.564 29.341 28.738 0.065 0.000 1.166 230 Q HN 0.995 nan 8.270 nan 0.000 0.381 231 G N 2.119 110.904 108.800 -0.025 0.000 2.176 231 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 231 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 231 G C 0.182 174.837 174.900 -0.407 0.000 0.979 231 G CA 0.020 44.992 45.100 -0.213 0.000 0.641 231 G HN 0.633 nan 8.290 nan 0.000 0.530 232 F N 1.347 121.293 119.950 -0.007 0.000 2.653 232 F HA 0.236 4.762 4.527 -0.001 0.000 0.304 232 F C 2.155 177.946 175.800 -0.015 0.000 1.092 232 F CA 0.544 58.542 58.000 -0.004 0.000 1.279 232 F CB 0.436 39.439 39.000 0.004 0.000 1.044 232 F HN 0.290 nan 8.300 nan 0.000 0.564 233 E N -0.279 119.968 120.200 0.078 0.000 2.347 233 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 233 E C 0.324 176.915 176.600 -0.015 0.000 1.008 233 E CA 1.027 57.447 56.400 0.034 0.000 0.852 233 E CB -0.340 29.371 29.700 0.017 0.000 0.783 233 E HN 0.320 nan 8.360 nan 0.000 0.505 234 N N 0.699 119.387 118.700 -0.019 0.000 2.235 234 N HA 0.135 4.874 4.740 -0.001 0.000 0.231 234 N C -0.480 175.019 175.510 -0.018 0.000 1.177 234 N CA -0.074 52.953 53.050 -0.038 0.000 0.874 234 N CB 0.970 39.431 38.487 -0.043 0.000 1.097 234 N HN 0.121 nan 8.380 nan 0.000 0.518 235 K N 0.964 121.379 120.400 0.026 0.000 2.144 235 K HA 0.271 4.591 4.320 -0.001 0.000 0.270 235 K C 0.589 177.230 176.600 0.070 0.000 1.005 235 K CA -0.387 55.940 56.287 0.066 0.000 0.932 235 K CB 1.109 33.704 32.500 0.159 0.000 1.021 235 K HN 0.036 nan 8.250 nan 0.000 0.462 236 S N 2.079 117.825 115.700 0.077 0.000 2.603 236 S HA 0.126 4.596 4.470 -0.001 0.000 0.268 236 S C 1.529 176.220 174.600 0.153 0.000 1.317 236 S CA -0.753 57.505 58.200 0.097 0.000 1.012 236 S CB 0.481 63.734 63.200 0.089 0.000 0.926 236 S HN 0.444 nan 8.310 nan 0.000 0.539 237 I N 1.580 122.273 120.570 0.205 0.000 2.151 237 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 237 I C 2.831 179.073 176.117 0.208 0.000 1.080 237 I CA 2.078 63.518 61.300 0.234 0.000 1.339 237 I CB -2.305 35.873 38.000 0.296 0.000 1.039 237 I HN 0.892 nan 8.210 nan 0.000 0.409 238 A N 0.428 123.364 122.820 0.194 0.000 1.902 238 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 238 A C 2.258 179.954 177.584 0.186 0.000 1.181 238 A CA 1.628 53.782 52.037 0.194 0.000 0.623 238 A CB -0.656 18.437 19.000 0.154 0.000 0.818 238 A HN 0.492 nan 8.150 nan 0.000 0.443 239 E N -0.353 119.933 120.200 0.144 0.000 2.085 239 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 239 E C 1.879 178.584 176.600 0.175 0.000 0.994 239 E CA 1.319 57.800 56.400 0.135 0.000 0.801 239 E CB -0.315 29.447 29.700 0.102 0.000 0.743 239 E HN 0.715 nan 8.360 nan 0.000 0.453 240 I N 0.448 121.122 120.570 0.174 0.000 2.142 240 I HA -0.261 3.909 4.170 -0.001 0.000 0.240 240 I C 2.370 178.538 176.117 0.085 0.000 1.078 240 I CA 0.793 62.176 61.300 0.139 0.000 1.343 240 I CB -0.241 37.824 38.000 0.108 0.000 1.046 240 I HN -0.009 nan 8.210 nan 0.000 0.405 241 V N 0.402 120.392 119.914 0.127 0.000 2.287 241 V HA -0.368 3.751 4.120 -0.001 0.000 0.248 241 V C 2.481 178.656 176.094 0.135 0.000 1.053 241 V CA 2.478 64.849 62.300 0.118 0.000 1.027 241 V CB -0.923 31.071 31.823 0.285 0.000 0.646 241 V HN 0.491 nan 8.190 nan 0.000 0.447 242 H N -0.094 119.043 119.070 0.112 0.000 2.353 242 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 242 H C 2.392 177.690 175.328 -0.050 0.000 1.090 242 H CA 2.115 58.205 56.048 0.069 0.000 1.327 242 H CB 0.076 29.867 29.762 0.050 0.000 1.383 242 H HN 0.528 nan 8.280 nan 0.000 0.508 243 E N -0.059 120.186 120.200 0.076 0.000 2.051 243 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 243 E C 2.140 178.626 176.600 -0.191 0.000 0.991 243 E CA 1.364 57.729 56.400 -0.057 0.000 0.799 243 E CB -0.029 29.734 29.700 0.106 0.000 0.748 243 E HN 0.527 nan 8.360 nan 0.000 0.449 244 M N -0.261 119.269 119.600 -0.117 0.000 2.110 244 M HA -0.219 4.261 4.480 -0.001 0.000 0.257 244 M C 2.046 178.183 176.300 -0.272 0.000 1.071 244 M CA 1.775 56.995 55.300 -0.135 0.000 1.096 244 M CB -0.456 31.912 32.600 -0.386 0.000 1.300 244 M HN 0.145 nan 8.290 nan 0.000 0.411 245 F N 0.371 120.148 119.950 -0.288 0.000 2.365 245 F HA -0.132 4.394 4.527 -0.001 0.000 0.300 245 F C 2.865 178.265 175.800 -0.666 0.000 1.090 245 F CA 1.310 58.964 58.000 -0.575 0.000 1.408 245 F CB -1.185 37.335 39.000 -0.801 0.000 1.060 245 F HN 0.283 nan 8.300 nan 0.000 0.534 246 S N -0.806 114.583 115.700 -0.519 0.000 2.469 246 S HA -0.238 4.232 4.470 -0.001 0.000 0.238 246 S C 1.354 175.641 174.600 -0.521 0.000 0.998 246 S CA 1.000 58.859 58.200 -0.569 0.000 0.957 246 S CB -0.985 61.828 63.200 -0.645 0.000 0.764 246 S HN 0.432 nan 8.310 nan 0.000 0.514 247 Y N 1.926 122.129 120.300 -0.161 0.000 2.493 247 Y HA 0.676 5.225 4.550 -0.001 0.000 0.275 247 Y C 0.990 176.792 175.900 -0.164 0.000 1.183 247 Y CA -0.596 57.449 58.100 -0.091 0.000 1.258 247 Y CB -0.492 37.981 38.460 0.021 0.000 1.108 247 Y HN 0.458 nan 8.280 nan 0.000 0.521 248 A N -0.624 122.073 122.820 -0.205 0.000 2.384 248 A HA 0.517 4.837 4.320 -0.001 0.000 0.312 248 A C 0.237 177.808 177.584 -0.020 0.000 1.113 248 A CA -0.612 51.274 52.037 -0.251 0.000 0.779 248 A CB 1.064 19.663 19.000 -0.668 0.000 1.307 248 A HN 0.153 nan 8.150 nan 0.000 0.436 249 D N 0.006 120.298 120.400 -0.180 0.000 2.350 249 D HA 0.341 4.980 4.640 -0.001 0.000 0.213 249 D C 0.752 176.975 176.300 -0.128 0.000 1.031 249 D CA 1.595 55.466 54.000 -0.215 0.000 0.861 249 D CB 0.889 41.365 40.800 -0.541 0.000 0.926 249 D HN 0.890 nan 8.370 nan 0.000 0.520 250 G N -0.180 108.511 108.800 -0.182 0.000 2.315 250 G HA2 0.384 4.343 3.960 -0.001 0.000 0.294 250 G HA3 0.384 4.343 3.960 -0.001 0.000 0.294 250 G C -1.469 173.235 174.900 -0.328 0.000 1.300 250 G CA -0.263 44.534 45.100 -0.505 0.000 0.843 250 G HN 0.242 nan 8.290 nan 0.000 0.527 251 C N -1.265 117.807 119.300 -0.380 0.000 3.288 251 C HA 0.965 5.424 4.460 -0.001 0.000 0.318 251 C C 0.177 175.156 174.990 -0.019 0.000 1.356 251 C CA -0.019 58.996 59.018 -0.005 0.000 1.359 251 C CB 1.177 28.988 27.740 0.119 0.000 1.688 251 C HN 1.627 nan 8.230 nan 0.000 0.467 252 T N -0.158 114.414 114.554 0.030 0.000 2.859 252 T HA 0.715 5.064 4.350 -0.001 0.000 0.281 252 T C -0.722 173.925 174.700 -0.088 0.000 1.005 252 T CA -0.280 61.791 62.100 -0.049 0.000 1.025 252 T CB 1.531 70.378 68.868 -0.035 0.000 0.977 252 T HN 1.360 nan 8.240 nan 0.000 0.458 253 M N 2.530 121.967 119.600 -0.273 0.000 2.267 253 M HA 0.513 4.992 4.480 -0.001 0.000 0.289 253 M C -0.579 175.499 176.300 -0.370 0.000 1.043 253 M CA -0.398 54.662 55.300 -0.400 0.000 0.928 253 M CB 2.383 34.391 32.600 -0.986 0.000 1.613 253 M HN 0.678 nan 8.290 nan 0.000 0.450 254 S N 3.116 118.692 115.700 -0.208 0.000 2.400 254 S HA 0.489 4.958 4.470 -0.001 0.000 0.295 254 S C 1.173 175.698 174.600 -0.124 0.000 1.113 254 S CA 0.103 58.213 58.200 -0.150 0.000 1.064 254 S CB 0.129 63.280 63.200 -0.081 0.000 0.990 254 S HN 1.008 nan 8.310 nan 0.000 0.502 255 G N 4.302 113.028 108.800 -0.124 0.000 2.509 255 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 255 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 255 G C 1.224 176.127 174.900 0.004 0.000 1.124 255 G CA 0.235 45.315 45.100 -0.033 0.000 0.776 255 G HN 0.751 nan 8.290 nan 0.000 0.547 256 K N -0.306 120.092 120.400 -0.004 0.000 2.519 256 K HA -0.008 4.312 4.320 -0.001 0.000 0.196 256 K C 1.736 178.356 176.600 0.033 0.000 1.041 256 K CA 0.666 56.964 56.287 0.018 0.000 0.954 256 K CB 0.124 32.640 32.500 0.027 0.000 0.774 256 K HN 0.154 nan 8.250 nan 0.000 0.480 257 K N 0.378 120.795 120.400 0.028 0.000 3.623 257 K HA 0.057 4.377 4.320 -0.001 0.000 0.187 257 K C 1.265 177.914 176.600 0.081 0.000 1.136 257 K CA 0.469 56.785 56.287 0.049 0.000 1.555 257 K CB -0.394 32.114 32.500 0.013 0.000 2.144 257 K HN -0.211 nan 8.250 nan 0.000 0.483 258 D N 0.045 120.507 120.400 0.103 0.000 2.348 258 D HA -0.059 4.580 4.640 -0.001 0.000 0.216 258 D C 0.788 177.176 176.300 0.146 0.000 0.970 258 D CA 0.584 54.680 54.000 0.160 0.000 0.889 258 D CB -0.114 40.808 40.800 0.203 0.000 0.912 258 D HN 0.176 nan 8.370 nan 0.000 0.524 259 C N -0.028 119.336 119.300 0.108 0.000 2.573 259 C HA 0.181 4.640 4.460 -0.001 0.000 0.273 259 C C 1.409 176.404 174.990 0.008 0.000 1.346 259 C CA -0.272 58.792 59.018 0.076 0.000 1.702 259 C CB -1.545 26.253 27.740 0.096 0.000 1.751 259 C HN 0.417 nan 8.230 nan 0.000 0.583 260 L N -0.338 120.887 121.223 0.004 0.000 3.717 260 L HA -0.179 4.161 4.340 -0.001 0.000 0.411 260 L C 0.173 177.008 176.870 -0.060 0.000 1.233 260 L CA 0.114 54.926 54.840 -0.047 0.000 0.917 260 L CB -2.017 39.955 42.059 -0.144 0.000 1.902 260 L HN 0.431 nan 8.230 nan 0.000 0.894 261 V N -5.479 114.416 119.914 -0.032 0.000 3.155 261 V HA 0.499 4.618 4.120 -0.001 0.000 0.313 261 V C 0.797 176.878 176.094 -0.022 0.000 1.162 261 V CA -0.138 62.132 62.300 -0.051 0.000 1.048 261 V CB 1.926 33.720 31.823 -0.048 0.000 1.092 261 V HN 0.183 nan 8.190 nan 0.000 0.447 262 N N -0.166 118.516 118.700 -0.031 0.000 2.282 262 N HA 0.486 5.225 4.740 -0.001 0.000 0.185 262 N C -0.414 175.108 175.510 0.020 0.000 1.099 262 N CA 0.319 53.370 53.050 0.001 0.000 0.878 262 N CB 0.847 39.334 38.487 -0.000 0.000 0.993 262 N HN 0.652 nan 8.380 nan 0.000 0.481 263 I N -1.039 119.538 120.570 0.012 0.000 2.947 263 I HA 0.567 4.737 4.170 -0.001 0.000 0.301 263 I C -1.372 174.763 176.117 0.030 0.000 1.453 263 I CA -0.127 61.194 61.300 0.036 0.000 0.984 263 I CB 1.884 39.919 38.000 0.058 0.000 1.333 263 I HN 0.051 nan 8.210 nan 0.000 0.475 264 G N 2.815 111.636 108.800 0.035 0.000 2.453 264 G HA2 0.605 4.564 3.960 -0.001 0.000 0.665 264 G HA3 0.605 4.564 3.960 -0.001 0.000 0.665 264 G C -0.952 173.946 174.900 -0.003 0.000 1.411 264 G CA -0.152 44.974 45.100 0.043 0.000 0.889 264 G HN 1.563 nan 8.290 nan 0.000 0.651 265 G N -0.673 108.137 108.800 0.017 0.000 2.548 265 G HA2 1.114 5.074 3.960 -0.001 0.000 0.301 265 G HA3 1.114 5.074 3.960 -0.001 0.000 0.301 265 G C -1.007 173.934 174.900 0.069 0.000 1.349 265 G CA 0.350 45.394 45.100 -0.093 0.000 0.792 265 G HN 2.116 nan 8.290 nan 0.000 0.481 266 F N -2.279 117.663 119.950 -0.014 0.000 2.773 266 F HA 0.799 5.326 4.527 -0.001 0.000 0.314 266 F C -1.878 173.909 175.800 -0.023 0.000 1.160 266 F CA -1.429 56.564 58.000 -0.013 0.000 0.920 266 F CB 1.651 40.643 39.000 -0.015 0.000 1.323 266 F HN 0.620 nan 8.300 nan 0.000 0.457 267 L N 2.049 123.413 121.223 0.235 0.000 2.333 267 L HA 0.829 5.168 4.340 -0.001 0.000 0.280 267 L C -1.253 175.697 176.870 0.133 0.000 1.004 267 L CA -0.404 54.494 54.840 0.098 0.000 0.820 267 L CB 1.355 43.420 42.059 0.011 0.000 1.247 267 L HN 0.963 nan 8.230 nan 0.000 0.416 268 C N 6.390 125.695 119.300 0.008 0.000 2.454 268 C HA 0.942 5.401 4.460 -0.001 0.000 0.336 268 C C -0.060 174.735 174.990 -0.324 0.000 1.189 268 C CA -0.798 58.121 59.018 -0.166 0.000 1.877 268 C CB 1.342 28.880 27.740 -0.336 0.000 2.348 268 C HN 0.916 nan 8.230 nan 0.000 0.508 269 M N 1.421 120.904 119.600 -0.194 0.000 2.603 269 M HA 0.396 4.875 4.480 -0.001 0.000 0.275 269 M C -1.274 175.054 176.300 0.046 0.000 1.226 269 M CA -0.234 55.022 55.300 -0.073 0.000 0.870 269 M CB 1.178 33.840 32.600 0.102 0.000 1.716 269 M HN 0.674 nan 8.290 nan 0.000 0.482 270 N N 0.072 118.836 118.700 0.107 0.000 2.402 270 N HA 0.017 4.757 4.740 -0.001 0.000 0.174 270 N C -0.565 175.036 175.510 0.152 0.000 1.027 270 N CA 0.193 53.293 53.050 0.084 0.000 0.891 270 N CB 0.346 38.890 38.487 0.096 0.000 1.016 270 N HN 0.762 nan 8.380 nan 0.000 0.439 271 D N 0.512 121.031 120.400 0.198 0.000 2.371 271 D HA -0.003 4.636 4.640 -0.001 0.000 0.256 271 D C 0.305 176.765 176.300 0.267 0.000 1.193 271 D CA -0.037 54.086 54.000 0.204 0.000 0.881 271 D CB 0.715 41.617 40.800 0.171 0.000 1.143 271 D HN -0.003 nan 8.370 nan 0.000 0.473 272 D N 2.953 123.503 120.400 0.251 0.000 2.117 272 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 272 D C 1.724 178.109 176.300 0.142 0.000 0.982 272 D CA 1.021 55.159 54.000 0.230 0.000 0.828 272 D CB -0.010 40.914 40.800 0.207 0.000 0.967 272 D HN 0.775 nan 8.370 nan 0.000 0.464 273 E N 0.401 120.668 120.200 0.113 0.000 2.106 273 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 273 E C 2.167 178.805 176.600 0.063 0.000 0.984 273 E CA 0.540 56.981 56.400 0.068 0.000 0.806 273 E CB -0.381 29.354 29.700 0.058 0.000 0.750 273 E HN 0.214 nan 8.360 nan 0.000 0.458 274 M N 0.400 120.061 119.600 0.101 0.000 2.159 274 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 274 M C 2.024 178.388 176.300 0.106 0.000 1.063 274 M CA 1.357 56.712 55.300 0.090 0.000 1.110 274 M CB -0.123 32.547 32.600 0.117 0.000 1.374 274 M HN 0.162 nan 8.290 nan 0.000 0.411 275 F N 0.714 120.627 119.950 -0.062 0.000 2.126 275 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 275 F C 2.277 177.997 175.800 -0.134 0.000 1.096 275 F CA 1.888 59.798 58.000 -0.150 0.000 1.255 275 F CB -0.845 37.884 39.000 -0.451 0.000 0.997 275 F HN 0.143 nan 8.300 nan 0.000 0.479 276 S N -0.348 115.229 115.700 -0.204 0.000 2.356 276 S HA -0.176 4.294 4.470 -0.001 0.000 0.223 276 S C 2.220 176.699 174.600 -0.202 0.000 1.032 276 S CA 1.479 59.508 58.200 -0.284 0.000 1.005 276 S CB -0.578 62.535 63.200 -0.145 0.000 0.867 276 S HN 0.424 nan 8.310 nan 0.000 0.449 277 S N 1.665 117.303 115.700 -0.103 0.000 2.382 277 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 277 S C 2.210 176.766 174.600 -0.074 0.000 1.027 277 S CA 0.908 59.068 58.200 -0.067 0.000 0.991 277 S CB -0.436 62.748 63.200 -0.027 0.000 0.823 277 S HN 0.597 nan 8.310 nan 0.000 0.469 278 A N 1.711 124.485 122.820 -0.077 0.000 1.930 278 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 278 A C 2.043 179.567 177.584 -0.100 0.000 1.175 278 A CA 1.200 53.202 52.037 -0.058 0.000 0.627 278 A CB -0.330 18.674 19.000 0.006 0.000 0.815 278 A HN 0.409 nan 8.150 nan 0.000 0.443 279 K N -0.439 119.835 120.400 -0.211 0.000 2.097 279 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 279 K C 1.990 178.492 176.600 -0.164 0.000 1.050 279 K CA 1.293 57.434 56.287 -0.245 0.000 0.938 279 K CB -0.131 32.115 32.500 -0.422 0.000 0.718 279 K HN 0.573 nan 8.250 nan 0.000 0.442 280 E N 0.592 120.709 120.200 -0.138 0.000 2.085 280 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 280 E C 1.925 178.495 176.600 -0.050 0.000 0.994 280 E CA 0.980 57.328 56.400 -0.088 0.000 0.801 280 E CB 0.057 29.714 29.700 -0.070 0.000 0.743 280 E HN 0.073 nan 8.360 nan 0.000 0.453 281 L N 0.141 121.351 121.223 -0.022 0.000 2.131 281 L HA -0.074 4.266 4.340 -0.001 0.000 0.206 281 L C 2.264 179.189 176.870 0.092 0.000 1.087 281 L CA 0.920 55.793 54.840 0.056 0.000 0.767 281 L CB -0.376 41.724 42.059 0.069 0.000 0.917 281 L HN -0.022 nan 8.230 nan 0.000 0.441 282 V N -1.175 118.747 119.914 0.015 0.000 2.392 282 V HA -0.260 3.860 4.120 -0.001 0.000 0.249 282 V C 2.404 178.480 176.094 -0.029 0.000 1.059 282 V CA 1.861 64.163 62.300 0.003 0.000 1.051 282 V CB -0.029 31.755 31.823 -0.066 0.000 0.658 282 V HN 0.284 nan 8.190 nan 0.000 0.455 283 V N -0.413 119.459 119.914 -0.070 0.000 2.407 283 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 283 V C 2.430 178.477 176.094 -0.079 0.000 1.055 283 V CA 2.066 64.314 62.300 -0.088 0.000 1.049 283 V CB -0.324 31.451 31.823 -0.081 0.000 0.662 283 V HN 0.476 nan 8.190 nan 0.000 0.455 284 V N -1.356 118.495 119.914 -0.105 0.000 2.358 284 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 284 V C 2.000 177.883 176.094 -0.351 0.000 1.047 284 V CA 2.127 64.263 62.300 -0.273 0.000 1.035 284 V CB -0.587 30.973 31.823 -0.438 0.000 0.658 284 V HN 0.581 nan 8.190 nan 0.000 0.452 285 Y N -1.074 119.215 120.300 -0.019 0.000 2.522 285 Y HA 0.142 4.691 4.550 -0.001 0.000 0.277 285 Y C 2.515 178.414 175.900 -0.002 0.000 1.104 285 Y CA 0.526 58.625 58.100 -0.002 0.000 1.260 285 Y CB 0.446 38.910 38.460 0.008 0.000 1.151 285 Y HN 0.161 nan 8.280 nan 0.000 0.539 286 E N -1.005 119.265 120.200 0.116 0.000 2.378 286 E HA 0.410 4.760 4.350 -0.001 0.000 0.200 286 E C 0.883 177.454 176.600 -0.049 0.000 0.882 286 E CA 0.984 57.420 56.400 0.059 0.000 1.061 286 E CB 0.903 30.631 29.700 0.048 0.000 1.049 286 E HN 0.280 nan 8.360 nan 0.000 0.494 287 G N 0.904 109.592 108.800 -0.185 0.000 2.356 287 G HA2 0.180 4.140 3.960 -0.001 0.000 0.300 287 G HA3 0.180 4.140 3.960 -0.001 0.000 0.300 287 G C -1.155 173.376 174.900 -0.616 0.000 1.331 287 G CA -0.660 44.157 45.100 -0.471 0.000 0.905 287 G HN -0.042 nan 8.290 nan 0.000 0.587 288 M N 0.828 119.933 119.600 -0.825 0.000 2.252 288 M HA 0.331 4.810 4.480 -0.001 0.000 0.329 288 M C -1.184 174.749 176.300 -0.611 0.000 1.101 288 M CA -1.669 53.302 55.300 -0.549 0.000 1.117 288 M CB 0.772 33.114 32.600 -0.430 0.000 1.563 288 M HN 0.222 nan 8.290 nan 0.000 0.445 289 P HA -0.093 nan 4.420 nan 0.000 0.226 289 P C 0.340 177.328 177.300 -0.521 0.000 1.146 289 P CA 1.227 64.122 63.100 -0.340 0.000 0.773 289 P CB -0.152 31.395 31.700 -0.256 0.000 0.772 290 S N -2.596 112.715 115.700 -0.648 0.000 2.575 290 S HA 0.022 4.492 4.470 -0.001 0.000 0.215 290 S C 1.137 175.437 174.600 -0.499 0.000 0.966 290 S CA 0.115 57.751 58.200 -0.939 0.000 0.911 290 S CB -0.994 61.835 63.200 -0.618 0.000 0.780 290 S HN 0.396 nan 8.310 nan 0.000 0.514 291 Y N -2.288 117.791 120.300 -0.369 0.000 2.463 291 Y HA 0.506 5.056 4.550 -0.001 0.000 0.288 291 Y C 1.059 176.916 175.900 -0.071 0.000 1.041 291 Y CA -0.304 57.689 58.100 -0.179 0.000 1.054 291 Y CB -0.259 38.064 38.460 -0.228 0.000 1.380 291 Y HN 0.163 nan 8.280 nan 0.000 0.581 292 G N 1.418 109.805 108.800 -0.689 0.000 2.305 292 G HA2 0.092 4.051 3.960 -0.001 0.000 0.287 292 G HA3 0.092 4.051 3.960 -0.001 0.000 0.287 292 G C 1.266 176.107 174.900 -0.099 0.000 1.036 292 G CA 1.018 45.920 45.100 -0.329 0.000 0.887 292 G HN 1.877 nan 8.290 nan 0.000 0.505 293 G N -2.151 106.613 108.800 -0.060 0.000 2.143 293 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.248 293 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.248 293 G C 0.221 175.282 174.900 0.268 0.000 0.991 293 G CA 0.602 45.837 45.100 0.225 0.000 0.689 293 G HN 1.417 nan 8.290 nan 0.000 0.522 294 L N 0.030 121.441 121.223 0.312 0.000 2.346 294 L HA 0.792 5.132 4.340 -0.001 0.000 0.274 294 L C 0.977 177.942 176.870 0.157 0.000 1.007 294 L CA -0.815 54.148 54.840 0.204 0.000 0.818 294 L CB 1.888 44.045 42.059 0.163 0.000 1.284 294 L HN 0.285 nan 8.230 nan 0.000 0.424 295 A N 1.589 124.450 122.820 0.069 0.000 2.520 295 A HA 0.307 4.626 4.320 -0.001 0.000 0.235 295 A C 1.354 178.952 177.584 0.022 0.000 1.065 295 A CA 0.527 52.571 52.037 0.012 0.000 0.764 295 A CB 0.230 19.230 19.000 -0.001 0.000 1.002 295 A HN 1.002 nan 8.150 nan 0.000 0.502 296 G N 1.175 109.973 108.800 -0.003 0.000 2.469 296 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 296 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 296 G C 1.494 176.399 174.900 0.010 0.000 1.150 296 G CA 1.177 46.282 45.100 0.008 0.000 0.763 296 G HN 0.976 nan 8.290 nan 0.000 0.561 297 R N 0.161 120.657 120.500 -0.006 0.000 2.152 297 R HA 0.001 4.341 4.340 -0.001 0.000 0.232 297 R C 1.629 177.901 176.300 -0.047 0.000 1.117 297 R CA 1.667 57.752 56.100 -0.025 0.000 0.981 297 R CB -0.452 29.826 30.300 -0.037 0.000 0.870 297 R HN 0.186 nan 8.270 nan 0.000 0.451 298 D N 0.902 121.285 120.400 -0.028 0.000 2.194 298 D HA -0.033 4.606 4.640 -0.001 0.000 0.204 298 D C 2.048 178.349 176.300 0.001 0.000 0.964 298 D CA 1.152 55.135 54.000 -0.028 0.000 0.846 298 D CB -0.065 40.736 40.800 0.000 0.000 0.962 298 D HN 0.318 nan 8.370 nan 0.000 0.490 299 M N 0.481 120.100 119.600 0.033 0.000 2.159 299 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 299 M C 2.146 178.456 176.300 0.016 0.000 1.063 299 M CA 1.146 56.472 55.300 0.044 0.000 1.110 299 M CB -0.090 32.558 32.600 0.079 0.000 1.374 299 M HN -0.146 nan 8.290 nan 0.000 0.411 300 E N 0.848 121.059 120.200 0.019 0.000 2.031 300 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 300 E C 1.896 178.472 176.600 -0.040 0.000 0.994 300 E CA 2.047 58.459 56.400 0.021 0.000 0.800 300 E CB -0.229 29.492 29.700 0.035 0.000 0.752 300 E HN 0.401 nan 8.360 nan 0.000 0.447 301 A N 0.376 123.150 122.820 -0.078 0.000 1.940 301 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 301 A C 2.345 179.875 177.584 -0.090 0.000 1.176 301 A CA 1.940 53.901 52.037 -0.127 0.000 0.631 301 A CB -0.652 18.228 19.000 -0.201 0.000 0.814 301 A HN 0.474 nan 8.150 nan 0.000 0.446 302 M N -0.612 118.959 119.600 -0.048 0.000 2.200 302 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 302 M C 2.231 178.513 176.300 -0.029 0.000 1.066 302 M CA 1.424 56.717 55.300 -0.012 0.000 1.127 302 M CB -0.188 32.440 32.600 0.047 0.000 1.379 302 M HN 0.405 nan 8.290 nan 0.000 0.420 303 A N 0.764 123.553 122.820 -0.053 0.000 1.902 303 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 303 A C 1.974 179.507 177.584 -0.084 0.000 1.181 303 A CA 1.798 53.785 52.037 -0.084 0.000 0.623 303 A CB -1.001 17.961 19.000 -0.065 0.000 0.818 303 A HN 0.608 nan 8.150 nan 0.000 0.443 304 I N -0.533 119.987 120.570 -0.084 0.000 2.202 304 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 304 I C 2.733 178.800 176.117 -0.084 0.000 1.091 304 I CA 1.089 62.335 61.300 -0.090 0.000 1.368 304 I CB -0.662 37.281 38.000 -0.097 0.000 1.058 304 I HN 0.391 nan 8.210 nan 0.000 0.410 305 G N 1.062 109.810 108.800 -0.086 0.000 2.418 305 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 305 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 305 G C 1.654 176.518 174.900 -0.059 0.000 1.158 305 G CA 0.588 45.631 45.100 -0.094 0.000 0.771 305 G HN 0.239 nan 8.290 nan 0.000 0.545 306 L N 0.585 121.797 121.223 -0.019 0.000 2.042 306 L HA 0.045 4.385 4.340 -0.001 0.000 0.210 306 L C 2.702 179.592 176.870 0.033 0.000 1.076 306 L CA 2.162 57.020 54.840 0.030 0.000 0.749 306 L CB -0.546 41.515 42.059 0.003 0.000 0.893 306 L HN 0.244 nan 8.230 nan 0.000 0.432 307 R N -0.561 119.934 120.500 -0.009 0.000 2.075 307 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 307 R C 2.146 178.452 176.300 0.010 0.000 1.126 307 R CA 1.552 57.657 56.100 0.008 0.000 0.963 307 R CB -0.168 30.119 30.300 -0.022 0.000 0.858 307 R HN 0.515 nan 8.270 nan 0.000 0.435 308 E N -0.080 120.093 120.200 -0.044 0.000 2.160 308 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 308 E C 1.814 178.351 176.600 -0.106 0.000 0.991 308 E CA 1.092 57.438 56.400 -0.090 0.000 0.810 308 E CB -0.094 29.498 29.700 -0.180 0.000 0.742 308 E HN 0.446 nan 8.360 nan 0.000 0.466 309 A N 1.035 123.810 122.820 -0.075 0.000 2.070 309 A HA -0.147 4.173 4.320 -0.001 0.000 0.220 309 A C 1.993 179.750 177.584 0.289 0.000 1.159 309 A CA 0.991 53.075 52.037 0.078 0.000 0.656 309 A CB -0.223 18.874 19.000 0.161 0.000 0.800 309 A HN 0.129 nan 8.150 nan 0.000 0.453 310 M N -0.360 119.366 119.600 0.211 0.000 2.619 310 M HA 0.029 4.509 4.480 -0.001 0.000 0.251 310 M C 1.070 177.521 176.300 0.253 0.000 1.106 310 M CA 0.397 55.839 55.300 0.236 0.000 1.086 310 M CB -1.173 31.539 32.600 0.186 0.000 1.465 310 M HN 0.570 nan 8.290 nan 0.000 0.506 311 Q N 0.488 120.442 119.800 0.256 0.000 2.281 311 Q HA -0.096 4.243 4.340 -0.001 0.000 0.267 311 Q C 0.726 176.909 176.000 0.305 0.000 1.053 311 Q CA -0.062 55.899 55.803 0.262 0.000 0.905 311 Q CB 0.568 29.442 28.738 0.227 0.000 1.195 311 Q HN 0.320 nan 8.270 nan 0.000 0.398 312 Y N 5.112 125.522 120.300 0.183 0.000 2.069 312 Y HA -0.326 4.223 4.550 -0.001 0.000 0.278 312 Y C 1.178 177.159 175.900 0.136 0.000 1.175 312 Y CA 2.671 60.873 58.100 0.171 0.000 1.134 312 Y CB 0.265 38.813 38.460 0.147 0.000 0.965 312 Y HN 0.759 nan 8.280 nan 0.000 0.498 313 E N -0.932 119.270 120.200 0.004 0.000 2.110 313 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 313 E C 1.916 178.456 176.600 -0.099 0.000 0.988 313 E CA 1.455 57.787 56.400 -0.113 0.000 0.804 313 E CB -0.766 28.973 29.700 0.065 0.000 0.745 313 E HN 0.750 nan 8.360 nan 0.000 0.458 314 Y N 0.651 120.948 120.300 -0.006 0.000 2.114 314 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 314 Y C 2.090 177.988 175.900 -0.004 0.000 1.143 314 Y CA 1.453 59.596 58.100 0.072 0.000 1.135 314 Y CB -0.442 38.085 38.460 0.112 0.000 0.980 314 Y HN 0.089 nan 8.280 nan 0.000 0.499 315 I N 0.939 121.099 120.570 -0.683 0.000 2.353 315 I HA -0.149 4.020 4.170 -0.001 0.000 0.248 315 I C 2.474 178.082 176.117 -0.848 0.000 1.119 315 I CA 1.542 62.366 61.300 -0.793 0.000 1.417 315 I CB -0.800 37.069 38.000 -0.219 0.000 1.078 315 I HN 0.510 nan 8.210 nan 0.000 0.421 316 E N -0.181 119.483 120.200 -0.894 0.000 2.049 316 E HA -0.353 3.997 4.350 -0.001 0.000 0.198 316 E C 2.324 178.515 176.600 -0.681 0.000 1.007 316 E CA 1.705 57.449 56.400 -1.095 0.000 0.809 316 E CB -0.478 28.685 29.700 -0.895 0.000 0.749 316 E HN 0.677 nan 8.360 nan 0.000 0.450 317 H N 0.624 119.397 119.070 -0.495 0.000 2.353 317 H HA -0.105 4.451 4.556 -0.001 0.000 0.300 317 H C 2.332 177.476 175.328 -0.307 0.000 1.090 317 H CA 1.560 57.429 56.048 -0.299 0.000 1.327 317 H CB -0.041 29.594 29.762 -0.211 0.000 1.383 317 H HN 0.036 nan 8.280 nan 0.000 0.508 318 R N 1.114 121.314 120.500 -0.499 0.000 2.094 318 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 318 R C 2.405 178.466 176.300 -0.398 0.000 1.137 318 R CA 1.748 57.588 56.100 -0.434 0.000 0.943 318 R CB -0.861 29.128 30.300 -0.518 0.000 0.850 318 R HN 0.319 nan 8.270 nan 0.000 0.433 319 V N 1.430 121.058 119.914 -0.477 0.000 2.453 319 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 319 V C 2.400 178.346 176.094 -0.247 0.000 1.048 319 V CA 1.811 63.889 62.300 -0.370 0.000 1.049 319 V CB -0.368 31.081 31.823 -0.624 0.000 0.672 319 V HN 0.347 nan 8.190 nan 0.000 0.457 320 K N -0.263 119.963 120.400 -0.290 0.000 2.217 320 K HA -0.189 4.131 4.320 -0.001 0.000 0.202 320 K C 2.221 178.884 176.600 0.105 0.000 1.051 320 K CA 1.130 57.397 56.287 -0.033 0.000 0.952 320 K CB -0.085 32.419 32.500 0.008 0.000 0.736 320 K HN 0.519 nan 8.250 nan 0.000 0.453 321 Q N 0.907 120.610 119.800 -0.161 0.000 2.079 321 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 321 Q C 1.937 177.944 176.000 0.013 0.000 0.974 321 Q CA 1.218 56.916 55.803 -0.176 0.000 0.840 321 Q CB 0.165 28.548 28.738 -0.592 0.000 0.898 321 Q HN 0.069 nan 8.270 nan 0.000 0.430 322 V N 1.191 121.091 119.914 -0.024 0.000 2.287 322 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 322 V C 2.544 178.695 176.094 0.095 0.000 1.053 322 V CA 2.260 64.581 62.300 0.036 0.000 1.027 322 V CB -0.778 31.066 31.823 0.036 0.000 0.646 322 V HN 0.403 nan 8.190 nan 0.000 0.447 323 R N -1.088 119.490 120.500 0.130 0.000 2.091 323 R HA -0.246 4.093 4.340 -0.001 0.000 0.238 323 R C 2.364 178.790 176.300 0.211 0.000 1.136 323 R CA 2.216 58.426 56.100 0.184 0.000 0.959 323 R CB -0.510 29.919 30.300 0.215 0.000 0.856 323 R HN 0.637 nan 8.270 nan 0.000 0.437 324 Y N 0.928 121.276 120.300 0.080 0.000 2.114 324 Y HA -0.310 4.240 4.550 -0.001 0.000 0.282 324 Y C 2.024 177.848 175.900 -0.128 0.000 1.165 324 Y CA 1.944 59.906 58.100 -0.231 0.000 1.148 324 Y CB -0.359 37.906 38.460 -0.325 0.000 0.972 324 Y HN 0.178 nan 8.280 nan 0.000 0.504 325 L N 0.496 121.752 121.223 0.055 0.000 2.012 325 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 325 L C 2.458 179.273 176.870 -0.091 0.000 1.073 325 L CA 2.416 57.238 54.840 -0.030 0.000 0.748 325 L CB -1.415 40.666 42.059 0.036 0.000 0.891 325 L HN 0.319 nan 8.230 nan 0.000 0.431 326 G N -1.131 107.652 108.800 -0.029 0.000 2.446 326 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 326 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 326 G C 1.267 176.135 174.900 -0.052 0.000 1.168 326 G CA 0.871 45.960 45.100 -0.019 0.000 0.771 326 G HN 0.453 nan 8.290 nan 0.000 0.551 327 D N 0.654 121.018 120.400 -0.061 0.000 2.123 327 D HA -0.077 4.562 4.640 -0.001 0.000 0.196 327 D C 2.501 178.707 176.300 -0.157 0.000 0.992 327 D CA 0.814 54.772 54.000 -0.070 0.000 0.833 327 D CB -0.065 40.746 40.800 0.018 0.000 0.954 327 D HN 0.157 nan 8.370 nan 0.000 0.455 328 K N 0.412 120.637 120.400 -0.292 0.000 2.026 328 K HA -0.038 4.282 4.320 -0.001 0.000 0.208 328 K C 2.460 178.966 176.600 -0.156 0.000 1.048 328 K CA 0.334 56.455 56.287 -0.276 0.000 0.929 328 K CB -0.607 31.666 32.500 -0.378 0.000 0.713 328 K HN 0.244 nan 8.250 nan 0.000 0.439 329 L N 1.038 122.182 121.223 -0.131 0.000 1.989 329 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 329 L C 2.711 179.513 176.870 -0.114 0.000 1.071 329 L CA 1.567 56.346 54.840 -0.102 0.000 0.749 329 L CB -0.503 41.512 42.059 -0.073 0.000 0.890 329 L HN 0.194 nan 8.230 nan 0.000 0.431 330 K N 0.538 120.882 120.400 -0.093 0.000 2.063 330 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 330 K C 2.058 178.612 176.600 -0.076 0.000 1.048 330 K CA 1.485 57.723 56.287 -0.081 0.000 0.928 330 K CB -0.187 32.283 32.500 -0.050 0.000 0.713 330 K HN 0.240 nan 8.250 nan 0.000 0.442 331 A N 0.639 123.416 122.820 -0.071 0.000 1.972 331 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 331 A C 2.198 179.750 177.584 -0.053 0.000 1.169 331 A CA 1.709 53.712 52.037 -0.056 0.000 0.635 331 A CB -0.697 18.269 19.000 -0.057 0.000 0.810 331 A HN 0.497 nan 8.150 nan 0.000 0.446 332 A N -2.033 120.746 122.820 -0.069 0.000 2.251 332 A HA 0.432 4.751 4.320 -0.001 0.000 0.209 332 A C 1.718 179.258 177.584 -0.073 0.000 1.187 332 A CA 1.105 53.111 52.037 -0.053 0.000 0.823 332 A CB -0.817 18.155 19.000 -0.045 0.000 0.846 332 A HN 1.849 nan 8.150 nan 0.000 0.486 333 G N -1.304 107.428 108.800 -0.113 0.000 2.159 333 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.256 333 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.256 333 G C 0.200 174.859 174.900 -0.402 0.000 0.977 333 G CA 0.107 45.117 45.100 -0.150 0.000 0.652 333 G HN 0.756 nan 8.290 nan 0.000 0.531 334 V N 3.092 122.702 119.914 -0.506 0.000 2.529 334 V HA 0.333 4.452 4.120 -0.001 0.000 0.292 334 V C -1.005 174.854 176.094 -0.392 0.000 1.028 334 V CA -0.701 61.147 62.300 -0.754 0.000 1.074 334 V CB 1.022 32.599 31.823 -0.410 0.000 0.958 334 V HN 0.297 nan 8.190 nan 0.000 0.481 335 P HA 0.357 nan 4.420 nan 0.000 0.276 335 P C -0.661 176.642 177.300 0.005 0.000 1.243 335 P CA 0.106 63.145 63.100 -0.102 0.000 0.768 335 P CB 0.747 32.427 31.700 -0.033 0.000 0.856 336 I N -0.007 120.567 120.570 0.006 0.000 3.042 336 I HA 0.522 4.691 4.170 -0.001 0.000 0.310 336 I C -0.460 175.679 176.117 0.036 0.000 1.117 336 I CA -1.687 59.638 61.300 0.043 0.000 1.003 336 I CB 1.976 39.993 38.000 0.029 0.000 1.228 336 I HN -0.095 nan 8.210 nan 0.000 0.443 337 V N 2.436 122.383 119.914 0.055 0.000 2.655 337 V HA 0.165 4.284 4.120 -0.001 0.000 0.300 337 V C 0.193 176.274 176.094 -0.022 0.000 1.044 337 V CA 0.296 62.592 62.300 -0.006 0.000 1.095 337 V CB 0.326 32.103 31.823 -0.077 0.000 0.952 337 V HN 0.752 nan 8.190 nan 0.000 0.485 338 E N 6.261 126.434 120.200 -0.045 0.000 2.312 338 E HA 0.466 4.816 4.350 -0.001 0.000 0.267 338 E C -2.592 173.959 176.600 -0.081 0.000 0.894 338 E CA -1.980 54.393 56.400 -0.046 0.000 0.773 338 E CB 2.462 32.145 29.700 -0.028 0.000 1.241 338 E HN 0.437 nan 8.360 nan 0.000 0.432 339 P HA 0.019 nan 4.420 nan 0.000 0.273 339 P C -0.142 177.136 177.300 -0.036 0.000 1.250 339 P CA -0.344 62.725 63.100 -0.053 0.000 0.793 339 P CB 0.552 32.211 31.700 -0.068 0.000 1.011 340 V N 1.005 120.939 119.914 0.035 0.000 2.655 340 V HA 0.225 4.345 4.120 -0.001 0.000 0.300 340 V C 1.532 177.700 176.094 0.124 0.000 1.044 340 V CA 0.734 63.082 62.300 0.081 0.000 1.095 340 V CB -0.040 31.850 31.823 0.112 0.000 0.952 340 V HN 0.804 nan 8.190 nan 0.000 0.485 341 G N 2.947 111.818 108.800 0.120 0.000 2.535 341 G HA2 0.438 4.398 3.960 -0.001 0.000 0.282 341 G HA3 0.438 4.398 3.960 -0.001 0.000 0.282 341 G C 1.095 176.240 174.900 0.408 0.000 1.350 341 G CA -0.039 45.160 45.100 0.164 0.000 1.039 341 G HN 0.962 nan 8.290 nan 0.000 0.509 342 G N -1.315 107.799 108.800 0.522 0.000 2.448 342 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.218 342 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.218 342 G C 1.161 176.268 174.900 0.345 0.000 1.135 342 G CA 1.532 46.946 45.100 0.523 0.000 0.784 342 G HN 0.786 nan 8.290 nan 0.000 0.543 343 H N -1.676 117.500 119.070 0.176 0.000 3.440 343 H HA 0.602 5.158 4.556 -0.001 0.000 0.259 343 H C 0.336 175.723 175.328 0.098 0.000 1.120 343 H CA 0.492 56.612 56.048 0.121 0.000 1.191 343 H CB 0.145 29.977 29.762 0.116 0.000 1.537 343 H HN 0.345 nan 8.280 nan 0.000 0.547 344 A N 0.672 123.335 122.820 -0.262 0.000 2.597 344 A HA 0.536 4.855 4.320 -0.001 0.000 0.292 344 A C -1.666 175.880 177.584 -0.063 0.000 1.057 344 A CA -0.386 51.461 52.037 -0.316 0.000 0.674 344 A CB 1.541 20.094 19.000 -0.744 0.000 1.278 344 A HN 0.035 nan 8.150 nan 0.000 0.416 345 V N 0.937 120.797 119.914 -0.089 0.000 2.435 345 V HA 0.581 4.700 4.120 -0.001 0.000 0.290 345 V C -1.231 174.844 176.094 -0.031 0.000 1.030 345 V CA -0.171 62.152 62.300 0.038 0.000 0.881 345 V CB 1.037 32.858 31.823 -0.004 0.000 0.983 345 V HN 0.628 nan 8.190 nan 0.000 0.445 346 F N 4.778 124.683 119.950 -0.074 0.000 2.347 346 F HA 0.527 5.053 4.527 -0.001 0.000 0.366 346 F C 0.226 176.008 175.800 -0.031 0.000 1.107 346 F CA -0.747 57.218 58.000 -0.059 0.000 1.058 346 F CB 1.084 40.054 39.000 -0.050 0.000 1.236 346 F HN 0.223 nan 8.300 nan 0.000 0.456 347 L N 3.285 124.559 121.223 0.084 0.000 2.455 347 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 347 L C 0.479 177.426 176.870 0.129 0.000 1.174 347 L CA -0.172 54.726 54.840 0.096 0.000 0.869 347 L CB 0.290 42.364 42.059 0.025 0.000 1.130 347 L HN 0.461 nan 8.230 nan 0.000 0.474 348 D N 2.684 123.176 120.400 0.154 0.000 2.435 348 D HA 0.187 4.827 4.640 -0.001 0.000 0.230 348 D C 0.903 177.306 176.300 0.172 0.000 1.215 348 D CA -0.025 54.057 54.000 0.136 0.000 0.947 348 D CB 1.507 42.367 40.800 0.101 0.000 1.048 348 D HN 0.600 nan 8.370 nan 0.000 0.512 349 A N 5.514 128.409 122.820 0.125 0.000 1.978 349 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 349 A C 2.170 179.828 177.584 0.124 0.000 1.170 349 A CA 0.948 53.050 52.037 0.108 0.000 0.636 349 A CB -0.123 18.899 19.000 0.037 0.000 0.810 349 A HN 0.444 nan 8.150 nan 0.000 0.448 350 R N -0.325 120.234 120.500 0.099 0.000 2.073 350 R HA -0.052 4.288 4.340 -0.001 0.000 0.234 350 R C 2.226 178.583 176.300 0.095 0.000 1.134 350 R CA 1.669 57.813 56.100 0.075 0.000 0.952 350 R CB -0.579 29.757 30.300 0.060 0.000 0.850 350 R HN 0.606 nan 8.270 nan 0.000 0.433 351 R N -1.086 119.486 120.500 0.121 0.000 2.119 351 R HA -0.005 4.334 4.340 -0.001 0.000 0.222 351 R C 2.142 178.557 176.300 0.191 0.000 1.088 351 R CA 0.676 56.850 56.100 0.123 0.000 0.984 351 R CB -0.269 30.087 30.300 0.093 0.000 0.884 351 R HN 0.086 nan 8.270 nan 0.000 0.447 352 F N 0.318 120.338 119.950 0.118 0.000 2.186 352 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 352 F C 0.943 176.838 175.800 0.159 0.000 1.090 352 F CA 0.829 58.939 58.000 0.182 0.000 1.307 352 F CB 0.304 39.381 39.000 0.127 0.000 1.019 352 F HN -0.058 nan 8.300 nan 0.000 0.489 353 C N 0.656 120.162 119.300 0.343 0.000 2.808 353 C HA 0.233 4.693 4.460 -0.001 0.000 0.261 353 C C 1.528 176.536 174.990 0.031 0.000 1.574 353 C CA -0.968 58.181 59.018 0.219 0.000 1.611 353 C CB -1.219 26.555 27.740 0.058 0.000 2.726 353 C HN 0.404 nan 8.230 nan 0.000 0.528 354 E N 1.288 121.567 120.200 0.131 0.000 2.169 354 E HA -0.322 4.028 4.350 -0.001 0.000 0.202 354 E C 1.525 178.142 176.600 0.028 0.000 1.016 354 E CA 2.291 58.733 56.400 0.070 0.000 0.817 354 E CB -0.193 29.559 29.700 0.087 0.000 0.736 354 E HN 0.967 nan 8.360 nan 0.000 0.462 355 H N -0.693 118.384 119.070 0.013 0.000 2.545 355 H HA 0.114 4.670 4.556 -0.001 0.000 0.282 355 H C 0.587 175.912 175.328 -0.005 0.000 1.020 355 H CA 0.135 56.182 56.048 -0.002 0.000 1.243 355 H CB -0.083 29.673 29.762 -0.010 0.000 1.377 355 H HN 0.012 nan 8.280 nan 0.000 0.581 356 L N 2.012 122.896 121.223 -0.565 0.000 2.334 356 L HA 0.291 4.631 4.340 -0.001 0.000 0.275 356 L C 0.414 177.180 176.870 -0.174 0.000 1.036 356 L CA -0.909 53.708 54.840 -0.372 0.000 0.807 356 L CB 1.790 43.589 42.059 -0.434 0.000 1.231 356 L HN 0.382 nan 8.230 nan 0.000 0.438 357 T N -1.816 112.663 114.554 -0.126 0.000 2.913 357 T HA 0.092 4.442 4.350 -0.001 0.000 0.287 357 T C 0.671 175.325 174.700 -0.076 0.000 1.008 357 T CA -0.519 61.535 62.100 -0.077 0.000 1.067 357 T CB 1.541 70.374 68.868 -0.058 0.000 0.996 357 T HN 0.688 nan 8.240 nan 0.000 0.513 358 Q N 0.259 120.044 119.800 -0.025 0.000 2.234 358 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 358 Q C 1.288 177.295 176.000 0.011 0.000 0.980 358 Q CA 1.796 57.609 55.803 0.016 0.000 0.869 358 Q CB -0.137 28.634 28.738 0.055 0.000 0.912 358 Q HN 0.738 nan 8.270 nan 0.000 0.436 359 D N 0.130 120.502 120.400 -0.048 0.000 2.310 359 D HA -0.124 4.515 4.640 -0.001 0.000 0.212 359 D C 0.530 176.474 176.300 -0.594 0.000 0.965 359 D CA 0.884 54.798 54.000 -0.144 0.000 0.879 359 D CB 0.122 40.896 40.800 -0.043 0.000 0.921 359 D HN 0.393 nan 8.370 nan 0.000 0.510 360 E N -0.220 119.708 120.200 -0.452 0.000 2.444 360 E HA 0.034 4.384 4.350 -0.001 0.000 0.191 360 E C -0.456 175.886 176.600 -0.430 0.000 1.041 360 E CA -0.328 55.764 56.400 -0.513 0.000 0.883 360 E CB -0.045 29.501 29.700 -0.257 0.000 1.024 360 E HN 0.033 nan 8.360 nan 0.000 0.470 361 F N -0.688 119.165 119.950 -0.161 0.000 2.866 361 F HA -0.203 4.324 4.527 -0.001 0.000 0.254 361 F C -1.564 174.115 175.800 -0.201 0.000 1.009 361 F CA 0.193 58.057 58.000 -0.226 0.000 0.907 361 F CB -1.647 37.122 39.000 -0.385 0.000 0.859 361 F HN 0.227 nan 8.300 nan 0.000 0.842 362 P HA -0.265 nan 4.420 nan 0.000 0.216 362 P C 1.638 178.914 177.300 -0.039 0.000 1.153 362 P CA 2.571 65.646 63.100 -0.041 0.000 0.858 362 P CB 0.078 31.749 31.700 -0.047 0.000 0.789 363 A N -0.006 122.796 122.820 -0.029 0.000 1.858 363 A HA -0.249 4.071 4.320 -0.001 0.000 0.216 363 A C 2.534 180.063 177.584 -0.092 0.000 1.190 363 A CA 2.234 54.239 52.037 -0.052 0.000 0.617 363 A CB -1.643 17.342 19.000 -0.025 0.000 0.827 363 A HN 0.142 nan 8.150 nan 0.000 0.443 364 Q N -0.062 119.656 119.800 -0.137 0.000 2.112 364 Q HA -0.160 4.180 4.340 -0.001 0.000 0.206 364 Q C 2.270 178.165 176.000 -0.175 0.000 0.987 364 Q CA 2.228 57.893 55.803 -0.230 0.000 0.858 364 Q CB -0.484 27.923 28.738 -0.552 0.000 0.905 364 Q HN 0.582 nan 8.270 nan 0.000 0.420 365 S N -1.127 114.497 115.700 -0.127 0.000 2.383 365 S HA -0.083 4.387 4.470 -0.001 0.000 0.227 365 S C 1.630 176.223 174.600 -0.011 0.000 1.026 365 S CA 1.007 59.185 58.200 -0.035 0.000 0.981 365 S CB -0.341 62.868 63.200 0.015 0.000 0.818 365 S HN 0.464 nan 8.310 nan 0.000 0.472 366 L N 1.953 123.133 121.223 -0.071 0.000 2.056 366 L HA 0.214 4.553 4.340 -0.001 0.000 0.207 366 L C 2.420 179.216 176.870 -0.123 0.000 1.078 366 L CA 2.012 56.766 54.840 -0.143 0.000 0.749 366 L CB -1.349 40.559 42.059 -0.251 0.000 0.901 366 L HN 0.279 nan 8.230 nan 0.000 0.433 367 A N -0.090 122.673 122.820 -0.096 0.000 1.892 367 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 367 A C 2.485 180.076 177.584 0.012 0.000 1.188 367 A CA 2.315 54.312 52.037 -0.067 0.000 0.631 367 A CB -1.324 17.635 19.000 -0.069 0.000 0.822 367 A HN 0.610 nan 8.150 nan 0.000 0.447 368 A N -0.783 122.068 122.820 0.052 0.000 1.877 368 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 368 A C 2.477 180.183 177.584 0.202 0.000 1.186 368 A CA 2.187 54.321 52.037 0.162 0.000 0.620 368 A CB -1.000 18.129 19.000 0.214 0.000 0.822 368 A HN 0.474 nan 8.150 nan 0.000 0.443 369 S N -0.132 115.644 115.700 0.127 0.000 2.356 369 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 369 S C 1.815 176.451 174.600 0.060 0.000 1.032 369 S CA 1.537 59.795 58.200 0.096 0.000 1.005 369 S CB -0.565 62.654 63.200 0.031 0.000 0.867 369 S HN 0.517 nan 8.310 nan 0.000 0.449 370 I N 0.282 120.856 120.570 0.006 0.000 2.151 370 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 370 I C 2.266 178.419 176.117 0.061 0.000 1.080 370 I CA 1.680 62.981 61.300 0.001 0.000 1.339 370 I CB -0.444 37.526 38.000 -0.049 0.000 1.039 370 I HN 0.301 nan 8.210 nan 0.000 0.409 371 Y N 1.038 121.341 120.300 0.006 0.000 2.207 371 Y HA -0.237 4.312 4.550 -0.001 0.000 0.287 371 Y C 2.360 178.296 175.900 0.060 0.000 1.156 371 Y CA 1.601 59.719 58.100 0.031 0.000 1.182 371 Y CB -0.251 38.229 38.460 0.033 0.000 0.979 371 Y HN -0.102 nan 8.280 nan 0.000 0.521 372 V N 0.264 120.212 119.914 0.057 0.000 2.453 372 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 372 V C 1.989 178.042 176.094 -0.067 0.000 1.048 372 V CA 2.024 64.322 62.300 -0.004 0.000 1.049 372 V CB -0.389 31.528 31.823 0.157 0.000 0.672 372 V HN 0.329 nan 8.190 nan 0.000 0.457 373 E N 0.212 120.406 120.200 -0.011 0.000 2.371 373 E HA -0.038 4.311 4.350 -0.001 0.000 0.194 373 E C 2.014 178.608 176.600 -0.011 0.000 1.012 373 E CA 1.365 57.775 56.400 0.017 0.000 0.860 373 E CB 0.108 29.858 29.700 0.084 0.000 0.811 373 E HN 0.816 nan 8.360 nan 0.000 0.502 374 T N -5.262 109.259 114.554 -0.055 0.000 3.028 374 T HA 0.278 4.628 4.350 -0.001 0.000 0.262 374 T C 1.519 176.210 174.700 -0.015 0.000 0.916 374 T CA 0.531 62.627 62.100 -0.007 0.000 0.873 374 T CB 0.468 69.352 68.868 0.027 0.000 1.232 374 T HN 0.116 nan 8.240 nan 0.000 0.529 375 G N 1.498 110.174 108.800 -0.207 0.000 2.187 375 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.261 375 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.261 375 G C 0.060 175.005 174.900 0.075 0.000 1.000 375 G CA 0.346 45.310 45.100 -0.225 0.000 0.718 375 G HN 0.832 nan 8.290 nan 0.000 0.519 376 V N 0.430 120.379 119.914 0.058 0.000 2.407 376 V HA 0.498 4.618 4.120 -0.001 0.000 0.278 376 V C 0.888 177.048 176.094 0.109 0.000 1.037 376 V CA -0.623 61.693 62.300 0.028 0.000 0.900 376 V CB 1.518 33.305 31.823 -0.060 0.000 0.983 376 V HN 0.504 nan 8.190 nan 0.000 0.459 377 R N 3.723 124.269 120.500 0.078 0.000 2.349 377 R HA 0.597 4.936 4.340 -0.001 0.000 0.299 377 R C -0.031 176.230 176.300 -0.065 0.000 1.027 377 R CA -0.022 56.104 56.100 0.044 0.000 0.958 377 R CB 1.062 31.362 30.300 0.000 0.000 1.047 377 R HN 0.917 nan 8.270 nan 0.000 0.468 378 S N 3.793 119.437 115.700 -0.093 0.000 2.667 378 S HA 0.496 4.965 4.470 -0.001 0.000 0.292 378 S C -0.669 173.812 174.600 -0.198 0.000 1.126 378 S CA -1.082 57.025 58.200 -0.155 0.000 0.881 378 S CB 1.621 64.732 63.200 -0.149 0.000 1.132 378 S HN 0.666 nan 8.310 nan 0.000 0.492 379 M N 1.579 121.043 119.600 -0.227 0.000 2.436 379 M HA 0.440 4.920 4.480 -0.001 0.000 0.331 379 M C -0.492 175.732 176.300 -0.126 0.000 1.135 379 M CA -0.439 54.724 55.300 -0.228 0.000 0.987 379 M CB 1.679 34.132 32.600 -0.245 0.000 1.687 379 M HN 0.877 nan 8.290 nan 0.000 0.445 380 E N 3.824 124.005 120.200 -0.032 0.000 2.366 380 E HA 0.073 4.422 4.350 -0.001 0.000 0.266 380 E C -1.045 175.545 176.600 -0.016 0.000 1.015 380 E CA 0.459 56.853 56.400 -0.009 0.000 0.906 380 E CB 0.531 30.256 29.700 0.043 0.000 0.979 380 E HN 0.535 nan 8.360 nan 0.000 0.443 381 R N 3.144 123.640 120.500 -0.007 0.000 2.653 381 R HA 0.347 4.686 4.340 -0.001 0.000 0.269 381 R C 0.064 176.405 176.300 0.068 0.000 1.603 381 R CA -0.254 55.865 56.100 0.033 0.000 1.671 381 R CB 1.146 31.544 30.300 0.163 0.000 1.300 381 R HN 0.637 nan 8.270 nan 0.000 0.668 382 G N -0.028 108.786 108.800 0.024 0.000 3.000 382 G HA2 0.173 4.132 3.960 -0.001 0.000 0.170 382 G HA3 0.173 4.132 3.960 -0.001 0.000 0.170 382 G C 0.526 175.443 174.900 0.029 0.000 1.160 382 G CA -0.551 44.578 45.100 0.048 0.000 0.945 382 G HN 0.198 nan 8.290 nan 0.000 0.593 383 I N 0.488 121.070 120.570 0.020 0.000 2.264 383 I HA -0.134 4.036 4.170 -0.001 0.000 0.248 383 I C 2.212 178.286 176.117 -0.073 0.000 1.111 383 I CA 1.104 62.406 61.300 0.003 0.000 1.382 383 I CB -0.004 38.020 38.000 0.040 0.000 1.060 383 I HN 0.237 nan 8.210 nan 0.000 0.418 384 I N 0.310 120.794 120.570 -0.143 0.000 2.163 384 I HA -0.220 3.950 4.170 -0.001 0.000 0.240 384 I C 2.680 178.823 176.117 0.043 0.000 1.081 384 I CA 1.361 62.603 61.300 -0.096 0.000 1.353 384 I CB -1.638 36.299 38.000 -0.105 0.000 1.054 384 I HN 0.166 nan 8.210 nan 0.000 0.407 385 S N 1.066 116.732 115.700 -0.056 0.000 2.399 385 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 385 S C 2.184 176.725 174.600 -0.099 0.000 1.022 385 S CA 1.165 59.173 58.200 -0.321 0.000 0.983 385 S CB -0.325 62.530 63.200 -0.574 0.000 0.803 385 S HN 0.542 nan 8.310 nan 0.000 0.480 386 A N 1.019 123.845 122.820 0.011 0.000 2.019 386 A HA 0.370 4.689 4.320 -0.001 0.000 0.219 386 A C 1.445 179.030 177.584 0.001 0.000 1.164 386 A CA 1.231 53.238 52.037 -0.051 0.000 0.644 386 A CB -1.221 17.761 19.000 -0.030 0.000 0.805 386 A HN 0.952 nan 8.150 nan 0.000 0.449 387 G N -1.356 107.498 108.800 0.090 0.000 2.741 387 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.222 387 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.222 387 G C -0.379 174.577 174.900 0.093 0.000 1.364 387 G CA -0.234 44.932 45.100 0.111 0.000 0.866 387 G HN 0.594 nan 8.290 nan 0.000 0.555 388 R N 0.484 120.986 120.500 0.003 0.000 2.459 388 R HA 0.255 4.594 4.340 -0.001 0.000 0.281 388 R C 0.518 176.603 176.300 -0.358 0.000 1.050 388 R CA -0.914 55.105 56.100 -0.135 0.000 1.055 388 R CB 0.695 30.936 30.300 -0.098 0.000 1.045 388 R HN 0.655 nan 8.270 nan 0.000 0.495 389 N N 2.868 121.197 118.700 -0.618 0.000 2.431 389 N HA -0.081 4.658 4.740 -0.001 0.000 0.265 389 N C 0.453 175.856 175.510 -0.178 0.000 1.184 389 N CA 0.014 52.723 53.050 -0.569 0.000 0.943 389 N CB 0.555 38.770 38.487 -0.454 0.000 1.080 389 N HN 0.474 nan 8.380 nan 0.000 0.477 390 N N 3.575 122.245 118.700 -0.050 0.000 2.575 390 N HA -0.073 4.666 4.740 -0.001 0.000 0.192 390 N C 0.713 176.212 175.510 -0.018 0.000 1.200 390 N CA 0.461 53.502 53.050 -0.016 0.000 0.897 390 N CB 0.149 38.651 38.487 0.024 0.000 0.990 390 N HN 0.270 nan 8.380 nan 0.000 0.449 391 V N -0.269 119.630 119.914 -0.025 0.000 2.854 391 V HA -0.012 4.107 4.120 -0.001 0.000 0.236 391 V C 2.379 178.453 176.094 -0.033 0.000 1.157 391 V CA 1.659 63.948 62.300 -0.018 0.000 1.187 391 V CB -0.224 31.600 31.823 0.002 0.000 0.949 391 V HN 0.551 nan 8.190 nan 0.000 0.488 392 T N -2.314 112.210 114.554 -0.050 0.000 2.976 392 T HA 0.250 4.600 4.350 -0.001 0.000 0.257 392 T C 1.686 176.341 174.700 -0.076 0.000 1.051 392 T CA 1.424 63.490 62.100 -0.056 0.000 1.141 392 T CB 0.480 69.314 68.868 -0.056 0.000 0.881 392 T HN 1.078 nan 8.240 nan 0.000 0.461 393 G N 1.227 109.965 108.800 -0.103 0.000 2.195 393 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.246 393 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.246 393 G C -0.069 174.737 174.900 -0.157 0.000 0.984 393 G CA 0.042 45.072 45.100 -0.116 0.000 0.633 393 G HN 0.619 nan 8.290 nan 0.000 0.525 394 E N 1.303 121.404 120.200 -0.165 0.000 2.374 394 E HA 0.285 4.634 4.350 -0.001 0.000 0.260 394 E C 0.392 176.870 176.600 -0.204 0.000 1.101 394 E CA -0.548 55.732 56.400 -0.200 0.000 0.907 394 E CB 0.271 29.897 29.700 -0.123 0.000 1.014 394 E HN 0.524 nan 8.360 nan 0.000 0.427 395 H N 1.270 120.327 119.070 -0.021 0.000 2.972 395 H HA 0.009 4.564 4.556 -0.001 0.000 0.343 395 H C 0.534 175.826 175.328 -0.060 0.000 1.054 395 H CA 0.461 56.505 56.048 -0.007 0.000 1.412 395 H CB 0.174 30.010 29.762 0.123 0.000 1.385 395 H HN 0.277 nan 8.280 nan 0.000 0.600 396 H N 2.490 121.629 119.070 0.116 0.000 2.871 396 H HA 0.086 4.641 4.556 -0.001 0.000 0.355 396 H C 0.646 176.013 175.328 0.065 0.000 1.092 396 H CA 0.407 56.471 56.048 0.027 0.000 1.420 396 H CB 0.638 30.341 29.762 -0.098 0.000 1.400 396 H HN 0.467 nan 8.280 nan 0.000 0.604 397 R N 3.453 124.062 120.500 0.181 0.000 2.477 397 R HA 0.240 4.580 4.340 -0.001 0.000 0.285 397 R C -2.414 173.941 176.300 0.091 0.000 1.415 397 R CA -1.707 54.470 56.100 0.129 0.000 1.446 397 R CB 0.858 31.224 30.300 0.111 0.000 1.110 397 R HN 0.428 nan 8.270 nan 0.000 0.590 398 P HA 0.099 nan 4.420 nan 0.000 0.276 398 P C 0.010 177.376 177.300 0.111 0.000 1.230 398 P CA -0.295 62.876 63.100 0.118 0.000 0.776 398 P CB 1.374 33.170 31.700 0.161 0.000 0.888 399 K N 1.383 121.852 120.400 0.115 0.000 2.103 399 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 399 K C 0.706 177.370 176.600 0.107 0.000 1.048 399 K CA 0.956 57.304 56.287 0.101 0.000 0.930 399 K CB -0.268 32.298 32.500 0.110 0.000 0.716 399 K HN 0.476 nan 8.250 nan 0.000 0.444 400 L N 2.258 123.562 121.223 0.134 0.000 2.454 400 L HA 0.094 4.434 4.340 -0.001 0.000 0.284 400 L C -0.235 176.695 176.870 0.101 0.000 1.139 400 L CA -0.312 54.586 54.840 0.097 0.000 0.911 400 L CB 0.292 42.391 42.059 0.066 0.000 1.262 400 L HN 0.026 nan 8.230 nan 0.000 0.453 401 E N 3.499 123.752 120.200 0.088 0.000 2.103 401 E HA 0.277 4.627 4.350 -0.001 0.000 0.254 401 E C -0.397 176.253 176.600 0.085 0.000 0.940 401 E CA -0.451 55.996 56.400 0.079 0.000 0.771 401 E CB 0.776 30.515 29.700 0.065 0.000 1.153 401 E HN 0.553 nan 8.360 nan 0.000 0.428 402 T N -0.261 114.356 114.554 0.105 0.000 2.906 402 T HA 0.690 5.040 4.350 -0.001 0.000 0.295 402 T C -0.755 173.990 174.700 0.074 0.000 1.075 402 T CA -0.884 61.300 62.100 0.140 0.000 1.005 402 T CB 1.509 70.560 68.868 0.305 0.000 1.136 402 T HN 0.053 nan 8.240 nan 0.000 0.498 403 V N 1.654 121.577 119.914 0.014 0.000 2.483 403 V HA 0.562 4.682 4.120 -0.001 0.000 0.297 403 V C -0.008 175.956 176.094 -0.217 0.000 1.027 403 V CA -0.900 61.339 62.300 -0.103 0.000 0.855 403 V CB 1.577 33.321 31.823 -0.131 0.000 0.995 403 V HN 0.933 nan 8.190 nan 0.000 0.424 404 R N 4.804 125.094 120.500 -0.350 0.000 2.229 404 R HA 0.571 4.911 4.340 -0.001 0.000 0.328 404 R C -1.041 175.008 176.300 -0.417 0.000 1.009 404 R CA -0.587 55.135 56.100 -0.630 0.000 0.864 404 R CB 0.793 30.589 30.300 -0.840 0.000 1.085 404 R HN 0.673 nan 8.270 nan 0.000 0.453 405 L N 5.209 126.203 121.223 -0.382 0.000 2.315 405 L HA 0.283 4.623 4.340 -0.001 0.000 0.278 405 L C -0.332 176.375 176.870 -0.271 0.000 1.088 405 L CA -0.395 54.289 54.840 -0.259 0.000 0.899 405 L CB 1.232 43.181 42.059 -0.184 0.000 1.277 405 L HN 0.621 nan 8.230 nan 0.000 0.431 406 T N 2.883 117.296 114.554 -0.236 0.000 2.767 406 T HA 0.498 4.848 4.350 -0.001 0.000 0.284 406 T C 0.091 174.751 174.700 -0.067 0.000 0.973 406 T CA -0.532 61.457 62.100 -0.185 0.000 0.996 406 T CB 1.786 70.581 68.868 -0.121 0.000 0.927 406 T HN 0.118 nan 8.240 nan 0.000 0.456 407 I N 4.614 125.175 120.570 -0.016 0.000 2.307 407 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 407 I C -2.379 173.816 176.117 0.130 0.000 1.021 407 I CA -3.639 57.699 61.300 0.063 0.000 1.224 407 I CB 0.348 38.376 38.000 0.046 0.000 1.376 407 I HN 0.281 nan 8.210 nan 0.000 0.470 408 P HA 0.157 nan 4.420 nan 0.000 0.269 408 P C -0.309 177.068 177.300 0.128 0.000 1.209 408 P CA -0.244 62.939 63.100 0.138 0.000 0.776 408 P CB 0.498 32.269 31.700 0.119 0.000 0.876 409 R N 2.938 123.509 120.500 0.117 0.000 2.401 409 R HA 0.225 4.565 4.340 -0.001 0.000 0.299 409 R C 0.696 177.048 176.300 0.085 0.000 1.064 409 R CA -0.173 56.019 56.100 0.154 0.000 1.000 409 R CB 0.014 30.444 30.300 0.216 0.000 0.973 409 R HN 0.442 nan 8.270 nan 0.000 0.438 410 R N 0.513 121.095 120.500 0.135 0.000 3.878 410 R HA -0.198 4.142 4.340 -0.001 0.000 0.330 410 R C 0.349 176.609 176.300 -0.066 0.000 1.186 410 R CA 0.519 56.614 56.100 -0.008 0.000 0.885 410 R CB -2.212 27.852 30.300 -0.394 0.000 1.377 410 R HN 0.445 nan 8.270 nan 0.000 0.523 411 V N -1.157 118.711 119.914 -0.076 0.000 2.788 411 V HA 0.086 4.205 4.120 -0.001 0.000 0.241 411 V C 0.766 176.600 176.094 -0.433 0.000 1.083 411 V CA 1.263 63.358 62.300 -0.342 0.000 1.103 411 V CB -0.056 31.407 31.823 -0.600 0.000 0.800 411 V HN 0.154 nan 8.190 nan 0.000 0.476 412 Y N 0.743 121.105 120.300 0.104 0.000 2.534 412 Y HA 0.589 5.139 4.550 -0.001 0.000 0.329 412 Y C 0.751 176.774 175.900 0.206 0.000 1.154 412 Y CA -0.756 57.459 58.100 0.193 0.000 1.192 412 Y CB 1.117 39.622 38.460 0.074 0.000 1.275 412 Y HN 0.112 nan 8.280 nan 0.000 0.491 413 T N -3.477 111.345 114.554 0.447 0.000 2.938 413 T HA 0.286 4.636 4.350 -0.001 0.000 0.285 413 T C 0.298 174.968 174.700 -0.050 0.000 1.028 413 T CA -0.492 61.640 62.100 0.055 0.000 1.005 413 T CB 0.508 69.339 68.868 -0.061 0.000 1.157 413 T HN 0.487 nan 8.240 nan 0.000 0.550 414 Y N 0.306 120.549 120.300 -0.096 0.000 2.274 414 Y HA 0.079 4.628 4.550 -0.001 0.000 0.290 414 Y C 2.957 178.773 175.900 -0.140 0.000 1.145 414 Y CA 1.358 59.300 58.100 -0.263 0.000 1.203 414 Y CB -1.084 37.033 38.460 -0.572 0.000 0.984 414 Y HN 0.828 nan 8.280 nan 0.000 0.533 415 A N -0.378 122.441 122.820 -0.001 0.000 1.902 415 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 415 A C 1.753 179.326 177.584 -0.018 0.000 1.181 415 A CA 1.892 53.906 52.037 -0.039 0.000 0.623 415 A CB -1.027 17.896 19.000 -0.129 0.000 0.818 415 A HN 0.620 nan 8.150 nan 0.000 0.443 416 H N -1.191 117.927 119.070 0.079 0.000 2.353 416 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 416 H C 2.191 177.509 175.328 -0.017 0.000 1.090 416 H CA 1.441 57.498 56.048 0.015 0.000 1.327 416 H CB -0.130 29.641 29.762 0.016 0.000 1.383 416 H HN 0.300 nan 8.280 nan 0.000 0.508 417 M N 0.637 120.328 119.600 0.151 0.000 2.108 417 M HA -0.179 4.300 4.480 -0.001 0.000 0.261 417 M C 1.469 177.868 176.300 0.166 0.000 1.066 417 M CA 1.262 56.656 55.300 0.157 0.000 1.107 417 M CB -0.583 32.194 32.600 0.295 0.000 1.356 417 M HN 0.299 nan 8.290 nan 0.000 0.406 418 D N 0.262 120.789 120.400 0.211 0.000 2.123 418 D HA -0.103 4.537 4.640 -0.001 0.000 0.196 418 D C 2.282 178.642 176.300 0.100 0.000 0.992 418 D CA 1.089 55.184 54.000 0.158 0.000 0.833 418 D CB -0.228 40.667 40.800 0.158 0.000 0.954 418 D HN 0.159 nan 8.370 nan 0.000 0.455 419 V N 0.821 120.799 119.914 0.106 0.000 2.287 419 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 419 V C 2.709 178.847 176.094 0.073 0.000 1.053 419 V CA 1.129 63.496 62.300 0.112 0.000 1.027 419 V CB -0.547 31.382 31.823 0.178 0.000 0.646 419 V HN 0.049 nan 8.190 nan 0.000 0.447 420 V N 0.369 120.299 119.914 0.027 0.000 2.255 420 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 420 V C 2.742 178.843 176.094 0.010 0.000 1.051 420 V CA 2.196 64.489 62.300 -0.012 0.000 1.018 420 V CB -1.279 30.502 31.823 -0.069 0.000 0.641 420 V HN 0.567 nan 8.190 nan 0.000 0.445 421 A N 0.127 122.956 122.820 0.015 0.000 1.940 421 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 421 A C 2.027 179.625 177.584 0.023 0.000 1.176 421 A CA 2.323 54.361 52.037 0.002 0.000 0.631 421 A CB -0.766 18.214 19.000 -0.033 0.000 0.814 421 A HN 0.668 nan 8.150 nan 0.000 0.446 422 D N -0.788 119.636 120.400 0.040 0.000 2.097 422 D HA -0.047 4.593 4.640 -0.001 0.000 0.195 422 D C 1.965 178.305 176.300 0.068 0.000 0.989 422 D CA 1.842 55.873 54.000 0.052 0.000 0.827 422 D CB -0.491 40.344 40.800 0.058 0.000 0.966 422 D HN 0.278 nan 8.370 nan 0.000 0.456 423 G N 0.393 109.235 108.800 0.069 0.000 2.408 423 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 423 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 423 G C 1.628 176.584 174.900 0.094 0.000 1.150 423 G CA 0.586 45.733 45.100 0.079 0.000 0.776 423 G HN 0.286 nan 8.290 nan 0.000 0.542 424 I N 0.777 121.398 120.570 0.084 0.000 2.252 424 I HA -0.069 4.101 4.170 -0.001 0.000 0.245 424 I C 2.765 179.008 176.117 0.210 0.000 1.102 424 I CA 0.874 62.249 61.300 0.126 0.000 1.385 424 I CB -0.823 37.230 38.000 0.088 0.000 1.064 424 I HN 0.161 nan 8.210 nan 0.000 0.414 425 I N 0.946 121.601 120.570 0.141 0.000 2.163 425 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 425 I C 2.606 178.842 176.117 0.198 0.000 1.085 425 I CA 1.556 62.944 61.300 0.148 0.000 1.347 425 I CB -0.285 37.761 38.000 0.077 0.000 1.044 425 I HN 0.196 nan 8.210 nan 0.000 0.408 426 K N 0.135 120.633 120.400 0.163 0.000 2.009 426 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 426 K C 2.097 178.840 176.600 0.238 0.000 1.049 426 K CA 1.435 57.830 56.287 0.181 0.000 0.929 426 K CB -0.460 32.128 32.500 0.147 0.000 0.714 426 K HN 0.129 nan 8.250 nan 0.000 0.440 427 L N 0.690 122.032 121.223 0.199 0.000 2.043 427 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 427 L C 2.200 179.123 176.870 0.088 0.000 1.075 427 L CA 1.687 56.556 54.840 0.049 0.000 0.752 427 L CB -0.723 41.382 42.059 0.076 0.000 0.891 427 L HN 0.182 nan 8.230 nan 0.000 0.432 428 Y N 0.293 120.697 120.300 0.172 0.000 2.193 428 Y HA -0.344 4.206 4.550 -0.001 0.000 0.285 428 Y C 2.618 178.449 175.900 -0.115 0.000 1.166 428 Y CA 2.122 60.160 58.100 -0.104 0.000 1.181 428 Y CB -0.456 37.851 38.460 -0.254 0.000 0.976 428 Y HN 0.358 nan 8.280 nan 0.000 0.520 429 Q N -0.672 119.108 119.800 -0.032 0.000 2.197 429 Q HA -0.217 4.123 4.340 -0.001 0.000 0.207 429 Q C 0.731 176.722 176.000 -0.015 0.000 0.984 429 Q CA 2.180 57.958 55.803 -0.042 0.000 0.869 429 Q CB -0.355 28.448 28.738 0.110 0.000 0.906 429 Q HN 0.907 nan 8.270 nan 0.000 0.426 430 H N -3.172 115.847 119.070 -0.084 0.000 2.562 430 H HA 0.308 4.863 4.556 -0.001 0.000 0.249 430 H C 0.733 176.032 175.328 -0.049 0.000 1.195 430 H CA -0.317 55.685 56.048 -0.077 0.000 0.938 430 H CB 0.050 29.786 29.762 -0.044 0.000 1.891 430 H HN 0.093 nan 8.280 nan 0.000 0.595 431 K N 0.669 120.966 120.400 -0.171 0.000 2.160 431 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 431 K C 0.503 177.057 176.600 -0.077 0.000 1.047 431 K CA 1.919 58.195 56.287 -0.019 0.000 0.930 431 K CB -0.113 32.354 32.500 -0.055 0.000 0.720 431 K HN 0.361 nan 8.250 nan 0.000 0.450 432 E N 1.441 121.502 120.200 -0.231 0.000 2.401 432 E HA -0.133 4.216 4.350 -0.001 0.000 0.199 432 E C 0.952 177.292 176.600 -0.433 0.000 1.023 432 E CA 1.107 57.199 56.400 -0.515 0.000 0.859 432 E CB -0.106 29.395 29.700 -0.331 0.000 0.780 432 E HN 0.389 nan 8.360 nan 0.000 0.523 433 D N 0.012 120.308 120.400 -0.173 0.000 2.355 433 D HA 0.050 4.689 4.640 -0.001 0.000 0.218 433 D C 0.046 176.307 176.300 -0.065 0.000 1.004 433 D CA 0.231 54.186 54.000 -0.074 0.000 0.880 433 D CB 0.138 40.985 40.800 0.078 0.000 0.911 433 D HN 0.236 nan 8.370 nan 0.000 0.528 434 I N 1.682 122.246 120.570 -0.011 0.000 2.352 434 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 434 I C 0.621 176.818 176.117 0.134 0.000 1.036 434 I CA -0.299 61.037 61.300 0.060 0.000 1.336 434 I CB 0.821 38.899 38.000 0.130 0.000 1.407 434 I HN -0.406 nan 8.210 nan 0.000 0.497 435 R N 4.358 124.832 120.500 -0.044 0.000 2.486 435 R HA 0.494 4.834 4.340 -0.001 0.000 0.286 435 R C 0.345 176.663 176.300 0.030 0.000 0.999 435 R CA -0.832 55.224 56.100 -0.074 0.000 0.993 435 R CB 0.973 31.020 30.300 -0.422 0.000 1.084 435 R HN 0.782 nan 8.270 nan 0.000 0.487 436 G N 2.302 111.109 108.800 0.012 0.000 2.391 436 G HA2 0.138 4.098 3.960 -0.001 0.000 0.234 436 G HA3 0.138 4.098 3.960 -0.001 0.000 0.234 436 G C -0.227 174.694 174.900 0.036 0.000 1.284 436 G CA -0.305 44.776 45.100 -0.031 0.000 0.873 436 G HN 0.311 nan 8.290 nan 0.000 0.549 437 L N 0.924 122.114 121.223 -0.056 0.000 2.330 437 L HA 0.635 4.975 4.340 -0.001 0.000 0.271 437 L C 0.169 177.004 176.870 -0.057 0.000 1.013 437 L CA -1.003 53.825 54.840 -0.020 0.000 0.816 437 L CB 2.229 44.238 42.059 -0.084 0.000 1.287 437 L HN 0.721 nan 8.230 nan 0.000 0.435 438 K N 0.781 121.262 120.400 0.134 0.000 2.426 438 K HA 0.552 4.872 4.320 -0.001 0.000 0.251 438 K C -1.161 175.697 176.600 0.431 0.000 0.941 438 K CA -0.777 55.639 56.287 0.215 0.000 0.808 438 K CB 1.653 34.227 32.500 0.124 0.000 1.265 438 K HN 0.015 nan 8.250 nan 0.000 0.432 439 F N 2.327 122.594 119.950 0.529 0.000 2.572 439 F HA 0.084 4.610 4.527 -0.001 0.000 0.370 439 F C 1.480 177.329 175.800 0.081 0.000 1.103 439 F CA -0.178 57.920 58.000 0.163 0.000 1.286 439 F CB 0.504 39.559 39.000 0.091 0.000 1.105 439 F HN 0.639 nan 8.300 nan 0.000 0.583 440 I N 0.336 121.041 120.570 0.225 0.000 4.244 440 I HA 0.272 4.441 4.170 -0.001 0.000 0.318 440 I C -0.830 175.389 176.117 0.171 0.000 1.282 440 I CA -0.023 61.380 61.300 0.173 0.000 1.276 440 I CB 0.649 38.737 38.000 0.146 0.000 1.183 440 I HN 0.390 nan 8.210 nan 0.000 0.431 441 Y N 2.569 122.853 120.300 -0.027 0.000 2.346 441 Y HA 0.566 5.116 4.550 -0.001 0.000 0.332 441 Y C -1.182 174.610 175.900 -0.180 0.000 0.985 441 Y CA -1.221 56.823 58.100 -0.093 0.000 1.112 441 Y CB 1.333 39.739 38.460 -0.091 0.000 1.170 441 Y HN 0.140 nan 8.280 nan 0.000 0.447 442 E N 8.508 128.213 120.200 -0.825 0.000 2.145 442 E HA 0.430 4.780 4.350 -0.001 0.000 0.262 442 E C -2.663 173.330 176.600 -1.011 0.000 0.883 442 E CA -2.441 53.338 56.400 -1.036 0.000 0.748 442 E CB 1.278 30.268 29.700 -1.183 0.000 1.140 442 E HN 0.477 nan 8.360 nan 0.000 0.417 443 P HA 0.000 nan 4.420 nan 0.000 0.268 443 P C 0.076 177.146 177.300 -0.382 0.000 1.208 443 P CA 0.021 62.776 63.100 -0.575 0.000 0.777 443 P CB 0.684 32.142 31.700 -0.403 0.000 0.875 444 K N 0.385 120.635 120.400 -0.250 0.000 2.365 444 K HA -0.052 4.268 4.320 -0.001 0.000 0.199 444 K C 0.959 177.454 176.600 -0.175 0.000 1.045 444 K CA 0.875 57.051 56.287 -0.184 0.000 0.962 444 K CB 0.105 32.537 32.500 -0.113 0.000 0.759 444 K HN 0.571 nan 8.250 nan 0.000 0.469 445 Q N -0.571 119.086 119.800 -0.239 0.000 2.590 445 Q HA 0.158 4.497 4.340 -0.001 0.000 0.295 445 Q C -0.130 175.673 176.000 -0.328 0.000 0.973 445 Q CA -0.733 54.884 55.803 -0.310 0.000 0.768 445 Q CB 0.936 29.310 28.738 -0.607 0.000 1.479 445 Q HN 0.067 nan 8.270 nan 0.000 0.419 446 L N 1.071 122.124 121.223 -0.284 0.000 3.941 446 L HA -0.321 4.019 4.340 -0.001 0.000 0.455 446 L C 1.815 178.387 176.870 -0.497 0.000 1.179 446 L CA 1.134 55.811 54.840 -0.270 0.000 0.782 446 L CB -1.242 40.693 42.059 -0.207 0.000 1.679 446 L HN 0.829 nan 8.230 nan 0.000 0.871 447 R N 0.206 120.550 120.500 -0.260 0.000 2.152 447 R HA -0.204 4.135 4.340 -0.001 0.000 0.232 447 R C 2.060 178.206 176.300 -0.257 0.000 1.117 447 R CA 2.060 58.001 56.100 -0.264 0.000 0.981 447 R CB -0.633 29.551 30.300 -0.193 0.000 0.870 447 R HN 0.622 nan 8.270 nan 0.000 0.451 448 F N -0.165 119.653 119.950 -0.220 0.000 2.216 448 F HA 0.064 4.590 4.527 -0.001 0.000 0.300 448 F C 1.741 177.297 175.800 -0.407 0.000 1.085 448 F CA 0.303 58.180 58.000 -0.206 0.000 1.326 448 F CB -0.958 37.891 39.000 -0.253 0.000 1.027 448 F HN -0.190 nan 8.300 nan 0.000 0.497 449 F N 1.478 120.634 119.950 -1.324 0.000 2.095 449 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 449 F C 2.347 177.774 175.800 -0.622 0.000 1.104 449 F CA 1.878 59.078 58.000 -1.333 0.000 1.232 449 F CB -0.434 37.932 39.000 -1.057 0.000 0.987 449 F HN 0.217 nan 8.300 nan 0.000 0.475 450 T N -3.364 111.099 114.554 -0.153 0.000 3.209 450 T HA 0.558 4.907 4.350 -0.001 0.000 0.295 450 T C 0.276 175.033 174.700 0.095 0.000 0.977 450 T CA -0.049 62.063 62.100 0.019 0.000 0.922 450 T CB -0.482 68.418 68.868 0.054 0.000 1.152 450 T HN 0.176 nan 8.240 nan 0.000 0.527 451 A N 1.826 124.629 122.820 -0.028 0.000 2.520 451 A HA 0.608 4.927 4.320 -0.001 0.000 0.235 451 A C 0.321 177.813 177.584 -0.154 0.000 1.065 451 A CA -0.099 51.851 52.037 -0.145 0.000 0.764 451 A CB 0.157 19.070 19.000 -0.144 0.000 1.002 451 A HN 0.624 nan 8.150 nan 0.000 0.502 452 R N -0.052 120.309 120.500 -0.232 0.000 2.740 452 R HA 0.690 5.030 4.340 -0.001 0.000 0.282 452 R C -1.518 174.551 176.300 -0.386 0.000 0.969 452 R CA -0.330 55.675 56.100 -0.158 0.000 0.918 452 R CB 1.619 31.962 30.300 0.072 0.000 1.175 452 R HN 0.655 nan 8.270 nan 0.000 0.464 453 F N -0.535 119.523 119.950 0.181 0.000 2.640 453 F HA 0.464 4.991 4.527 -0.001 0.000 0.324 453 F C -0.175 175.726 175.800 0.169 0.000 1.077 453 F CA -0.867 57.219 58.000 0.143 0.000 0.965 453 F CB 1.696 40.725 39.000 0.049 0.000 1.351 453 F HN 0.318 nan 8.300 nan 0.000 0.487 454 D N -0.931 119.636 120.400 0.279 0.000 2.645 454 D HA 0.331 4.971 4.640 -0.001 0.000 0.228 454 D C -1.409 174.858 176.300 -0.055 0.000 1.148 454 D CA -0.567 53.508 54.000 0.125 0.000 0.860 454 D CB 1.341 42.240 40.800 0.166 0.000 1.548 454 D HN 0.227 nan 8.370 nan 0.000 0.460 455 Y N 0.852 121.095 120.300 -0.096 0.000 2.480 455 Y HA 0.216 4.766 4.550 -0.001 0.000 0.338 455 Y C 1.185 177.061 175.900 -0.041 0.000 1.220 455 Y CA 0.102 58.119 58.100 -0.138 0.000 1.430 455 Y CB 0.237 38.578 38.460 -0.198 0.000 1.311 455 Y HN 0.237 nan 8.280 nan 0.000 0.575 456 I N 0.000 120.654 120.570 0.141 0.000 2.984 456 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 456 I CA 0.000 61.340 61.300 0.067 0.000 1.566 456 I CB 0.000 38.007 38.000 0.011 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494