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 2w8i_1_E DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LQPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.119 176.117 0.003 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.809 nan 4.420 nan 0.000 0.281 25 P C 0.204 177.507 177.300 0.004 0.000 1.281 25 P CA 0.207 63.309 63.100 0.003 0.000 0.811 25 P CB 0.660 32.362 31.700 0.004 0.000 1.154 26 G N -0.158 108.645 108.800 0.004 0.000 2.645 26 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.239 26 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.239 26 G C -0.609 174.293 174.900 0.004 0.000 1.331 26 G CA -0.251 44.852 45.100 0.005 0.000 0.890 26 G HN 0.735 nan 8.290 nan 0.000 0.572 27 Q N -0.898 118.905 119.800 0.004 0.000 2.633 27 Q HA 0.718 5.056 4.340 -0.004 0.000 0.208 27 Q C 0.349 176.351 176.000 0.003 0.000 1.010 27 Q CA -0.451 55.354 55.803 0.004 0.000 0.982 27 Q CB 1.788 30.528 28.738 0.004 0.000 1.334 27 Q HN 1.902 nan 8.270 nan 0.000 0.508 28 G N -0.088 108.713 108.800 0.003 0.000 2.404 28 G HA2 0.450 4.408 3.960 -0.004 0.000 0.298 28 G HA3 0.450 4.408 3.960 -0.004 0.000 0.298 28 G C -2.292 172.609 174.900 0.001 0.000 1.577 28 G CA -0.667 44.434 45.100 0.002 0.000 0.847 28 G HN 0.368 nan 8.290 nan 0.000 0.598 29 L N 1.586 122.810 121.223 0.001 0.000 2.505 29 L HA 0.636 4.974 4.340 -0.004 0.000 0.266 29 L C -1.247 175.623 176.870 -0.001 0.000 0.954 29 L CA -0.925 53.916 54.840 0.000 0.000 0.852 29 L CB 2.226 44.285 42.059 0.000 0.000 1.282 29 L HN 0.936 nan 8.230 nan 0.000 0.403 30 N N 0.902 119.602 118.700 -0.001 0.000 2.902 30 N HA 0.542 5.280 4.740 -0.004 0.000 0.268 30 N C -1.269 174.240 175.510 -0.002 0.000 1.450 30 N CA -0.677 52.371 53.050 -0.002 0.000 0.819 30 N CB 1.698 40.184 38.487 -0.003 0.000 1.540 30 N HN 0.254 nan 8.380 nan 0.000 0.545 31 S N -0.877 114.821 115.700 -0.003 0.000 2.080 31 S HA 0.409 4.877 4.470 -0.004 0.000 0.162 31 S C -0.633 173.965 174.600 -0.003 0.000 1.618 31 S CA -0.538 57.661 58.200 -0.003 0.000 1.200 31 S CB -0.295 62.904 63.200 -0.002 0.000 1.135 31 S HN 0.426 nan 8.310 nan 0.000 0.455 32 L N 1.369 122.590 121.223 -0.003 0.000 2.858 32 L HA 0.540 4.878 4.340 -0.004 0.000 0.251 32 L C 1.194 178.063 176.870 -0.003 0.000 1.149 32 L CA 0.613 55.451 54.840 -0.004 0.000 0.955 32 L CB -0.131 41.925 42.059 -0.004 0.000 1.289 32 L HN 0.575 nan 8.230 nan 0.000 0.542 33 R N -1.951 118.547 120.500 -0.003 0.000 2.494 33 R HA 0.188 4.526 4.340 -0.004 0.000 0.400 33 R C 0.459 176.757 176.300 -0.002 0.000 0.856 33 R CA -0.095 56.004 56.100 -0.002 0.000 1.112 33 R CB 0.767 31.066 30.300 -0.002 0.000 1.697 33 R HN 0.025 nan 8.270 nan 0.000 0.544 34 K N 0.625 121.024 120.400 -0.002 0.000 2.842 34 K HA 0.258 4.576 4.320 -0.004 0.000 0.310 34 K C -0.181 176.418 176.600 -0.001 0.000 0.992 34 K CA -0.581 55.705 56.287 -0.001 0.000 1.207 34 K CB 0.255 32.754 32.500 -0.001 0.000 1.478 34 K HN -0.198 nan 8.250 nan 0.000 0.601 35 N N 0.376 119.076 118.700 -0.001 0.000 2.746 35 N HA 0.149 4.887 4.740 -0.004 0.000 0.250 35 N C -1.732 173.778 175.510 0.000 0.000 1.146 35 N CA -0.224 52.825 53.050 -0.001 0.000 0.828 35 N CB 0.877 39.364 38.487 -0.001 0.000 1.158 35 N HN 0.120 nan 8.380 nan 0.000 0.519 36 V N 3.375 123.289 119.914 0.000 0.000 2.326 36 V HA 0.083 4.201 4.120 -0.004 0.000 0.249 36 V C 0.355 176.451 176.094 0.003 0.000 1.114 36 V CA -0.570 61.731 62.300 0.002 0.000 1.028 36 V CB 0.234 32.058 31.823 0.001 0.000 1.170 36 V HN 0.323 nan 8.190 nan 0.000 0.494 37 V N 5.394 125.310 119.914 0.004 0.000 2.441 37 V HA -0.014 4.104 4.120 -0.004 0.000 0.279 37 V C 1.131 177.230 176.094 0.008 0.000 0.990 37 V CA 0.307 62.609 62.300 0.004 0.000 1.116 37 V CB -0.401 31.424 31.823 0.003 0.000 0.977 37 V HN 0.774 nan 8.190 nan 0.000 0.470 38 E N 4.121 124.325 120.200 0.008 0.000 2.425 38 E HA 0.408 4.756 4.350 -0.004 0.000 0.258 38 E C -0.429 176.178 176.600 0.013 0.000 1.151 38 E CA 0.033 56.440 56.400 0.012 0.000 0.958 38 E CB 1.017 30.722 29.700 0.008 0.000 0.968 38 E HN 0.482 nan 8.360 nan 0.000 0.451 39 L N 0.819 122.054 121.223 0.019 0.000 2.479 39 L HA 0.208 4.546 4.340 -0.004 0.000 0.255 39 L C -1.917 174.966 176.870 0.021 0.000 1.026 39 L CA -1.792 53.058 54.840 0.017 0.000 0.842 39 L CB 1.922 43.992 42.059 0.017 0.000 1.444 39 L HN 0.256 nan 8.230 nan 0.000 0.409 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C -0.232 177.085 177.300 0.028 0.000 1.146 40 P CA 1.414 64.523 63.100 0.015 0.000 0.820 40 P CB 0.009 31.712 31.700 0.006 0.000 0.778 41 D N -3.170 117.257 120.400 0.044 0.000 2.997 41 D HA 0.125 4.763 4.640 -0.004 0.000 0.362 41 D C 0.359 176.761 176.300 0.170 0.000 1.298 41 D CA -0.227 53.825 54.000 0.087 0.000 0.756 41 D CB -0.277 40.564 40.800 0.067 0.000 1.216 41 D HN -0.155 nan 8.370 nan 0.000 0.496 42 S N 0.542 116.316 115.700 0.124 0.000 2.406 42 S HA -0.117 4.351 4.470 -0.004 0.000 0.228 42 S C 0.667 175.332 174.600 0.107 0.000 1.020 42 S CA 1.205 59.490 58.200 0.141 0.000 0.965 42 S CB -0.066 63.172 63.200 0.063 0.000 0.798 42 S HN 0.547 nan 8.310 nan 0.000 0.488 43 D N 0.850 121.272 120.400 0.037 0.000 2.894 43 D HA 0.125 4.763 4.640 -0.004 0.000 0.248 43 D C -0.047 176.200 176.300 -0.089 0.000 1.291 43 D CA -0.722 53.229 54.000 -0.082 0.000 0.840 43 D CB -1.268 39.498 40.800 -0.055 0.000 1.044 43 D HN 0.537 nan 8.370 nan 0.000 0.484 44 Y N -1.047 119.242 120.300 -0.019 0.000 2.805 44 Y HA 0.154 4.701 4.550 -0.005 0.000 0.331 44 Y C 0.359 176.246 175.900 -0.022 0.000 1.241 44 Y CA -0.993 57.096 58.100 -0.019 0.000 1.546 44 Y CB 0.408 38.856 38.460 -0.020 0.000 1.248 44 Y HN -0.134 nan 8.280 nan 0.000 0.559 45 D N 5.629 126.041 120.400 0.020 0.000 2.416 45 D HA -0.029 4.609 4.640 -0.004 0.000 0.240 45 D C 0.857 177.185 176.300 0.047 0.000 1.250 45 D CA -0.072 53.909 54.000 -0.032 0.000 0.967 45 D CB 0.567 41.357 40.800 -0.017 0.000 1.059 45 D HN 0.815 nan 8.370 nan 0.000 0.512 46 L N 4.233 125.476 121.223 0.035 0.000 2.034 46 L HA -0.243 4.095 4.340 -0.004 0.000 0.217 46 L C 1.380 178.285 176.870 0.057 0.000 1.077 46 L CA 1.973 56.895 54.840 0.136 0.000 0.769 46 L CB -0.311 41.796 42.059 0.079 0.000 0.890 46 L HN 0.342 nan 8.230 nan 0.000 0.435 47 D N -0.767 119.636 120.400 0.006 0.000 2.309 47 D HA -0.137 4.501 4.640 -0.004 0.000 0.212 47 D C 1.782 178.082 176.300 -0.001 0.000 0.968 47 D CA 0.692 54.687 54.000 -0.009 0.000 0.882 47 D CB -0.060 40.724 40.800 -0.025 0.000 0.918 47 D HN 0.387 nan 8.370 nan 0.000 0.503 48 K N 0.134 120.542 120.400 0.013 0.000 2.400 48 K HA 0.161 4.479 4.320 -0.004 0.000 0.194 48 K C 1.576 178.188 176.600 0.020 0.000 1.033 48 K CA 0.034 56.328 56.287 0.012 0.000 1.021 48 K CB 0.594 33.103 32.500 0.015 0.000 0.808 48 K HN 0.251 nan 8.250 nan 0.000 0.505 49 L N 1.063 122.306 121.223 0.033 0.000 2.769 49 L HA 0.157 4.495 4.340 -0.004 0.000 0.240 49 L C 0.325 177.208 176.870 0.022 0.000 1.163 49 L CA -0.309 54.550 54.840 0.031 0.000 0.962 49 L CB 0.683 42.769 42.059 0.045 0.000 1.258 49 L HN -0.208 nan 8.230 nan 0.000 0.513 50 V N -3.682 116.241 119.914 0.016 0.000 3.040 50 V HA 0.636 4.754 4.120 -0.004 0.000 0.312 50 V C -1.019 175.078 176.094 0.006 0.000 1.115 50 V CA -0.763 61.546 62.300 0.015 0.000 0.998 50 V CB 2.345 34.174 31.823 0.009 0.000 1.042 50 V HN 0.036 nan 8.190 nan 0.000 0.433 51 N N 1.547 120.261 118.700 0.024 0.000 2.361 51 N HA 0.745 5.483 4.740 -0.004 0.000 0.302 51 N C -0.969 174.538 175.510 -0.004 0.000 1.074 51 N CA -0.350 52.698 53.050 -0.002 0.000 0.850 51 N CB 2.032 40.572 38.487 0.089 0.000 1.228 51 N HN 0.704 nan 8.380 nan 0.000 0.491 52 V N 2.212 122.056 119.914 -0.117 0.000 2.555 52 V HA 0.480 4.598 4.120 -0.004 0.000 0.302 52 V C -1.041 174.942 176.094 -0.186 0.000 1.038 52 V CA -0.662 61.605 62.300 -0.055 0.000 0.887 52 V CB 0.877 32.693 31.823 -0.011 0.000 0.991 52 V HN 0.532 nan 8.190 nan 0.000 0.434 53 Y N 3.969 124.185 120.300 -0.139 0.000 2.425 53 Y HA 0.519 5.073 4.550 0.007 0.000 0.344 53 Y C -2.457 173.458 175.900 0.024 0.000 0.969 53 Y CA -2.783 55.285 58.100 -0.052 0.000 1.052 53 Y CB 2.498 40.928 38.460 -0.050 0.000 1.215 53 Y HN 0.447 nan 8.280 nan 0.000 0.451 54 P HA 0.115 nan 4.420 nan 0.000 0.282 54 P C -0.400 176.986 177.300 0.144 0.000 1.262 54 P CA -0.377 62.790 63.100 0.112 0.000 0.773 54 P CB 0.686 32.426 31.700 0.067 0.000 0.879 55 M N 3.875 123.525 119.600 0.085 0.000 2.982 55 M HA 0.043 4.521 4.480 -0.004 0.000 0.293 55 M C -0.029 176.302 176.300 0.052 0.000 1.611 55 M CA 0.374 55.707 55.300 0.055 0.000 1.576 55 M CB -0.868 31.687 32.600 -0.075 0.000 1.555 55 M HN 0.360 nan 8.290 nan 0.000 0.485 56 T N 1.596 116.206 114.554 0.093 0.000 2.929 56 T HA 0.509 4.856 4.350 -0.004 0.000 0.284 56 T C -2.129 172.613 174.700 0.070 0.000 1.014 56 T CA -1.904 60.240 62.100 0.072 0.000 1.051 56 T CB 1.316 70.232 68.868 0.081 0.000 1.028 56 T HN 0.303 nan 8.240 nan 0.000 0.485 57 P HA 0.037 nan 4.420 nan 0.000 0.219 57 P C 1.610 178.941 177.300 0.051 0.000 1.146 57 P CA 1.025 64.153 63.100 0.045 0.000 0.808 57 P CB -0.243 31.477 31.700 0.033 0.000 0.779 58 G N -0.564 108.271 108.800 0.058 0.000 2.453 58 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.215 58 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.215 58 G C 1.377 176.323 174.900 0.077 0.000 1.147 58 G CA 0.127 45.263 45.100 0.060 0.000 0.802 58 G HN 0.214 nan 8.290 nan 0.000 0.535 59 L N 0.913 122.197 121.223 0.103 0.000 2.046 59 L HA -0.003 4.335 4.340 -0.004 0.000 0.208 59 L C 2.498 179.429 176.870 0.101 0.000 1.077 59 L CA 1.318 56.237 54.840 0.131 0.000 0.747 59 L CB -0.249 41.924 42.059 0.190 0.000 0.896 59 L HN 0.060 nan 8.230 nan 0.000 0.432 60 I N -0.214 120.412 120.570 0.094 0.000 2.142 60 I HA -0.272 3.896 4.170 -0.004 0.000 0.240 60 I C 2.200 178.338 176.117 0.035 0.000 1.078 60 I CA 1.314 62.658 61.300 0.073 0.000 1.343 60 I CB -1.703 36.341 38.000 0.074 0.000 1.046 60 I HN 0.284 nan 8.210 nan 0.000 0.405 61 D N 0.376 120.797 120.400 0.036 0.000 2.190 61 D HA -0.241 4.396 4.640 -0.004 0.000 0.200 61 D C 2.180 178.491 176.300 0.018 0.000 0.992 61 D CA 1.097 55.111 54.000 0.023 0.000 0.854 61 D CB -0.117 40.699 40.800 0.026 0.000 0.936 61 D HN 0.501 nan 8.370 nan 0.000 0.462 62 Q N -0.212 119.605 119.800 0.029 0.000 2.033 62 Q HA -0.017 4.321 4.340 -0.004 0.000 0.196 62 Q C 2.321 178.322 176.000 0.001 0.000 0.970 62 Q CA 0.578 56.396 55.803 0.026 0.000 0.828 62 Q CB 0.021 28.789 28.738 0.050 0.000 0.895 62 Q HN 0.247 nan 8.270 nan 0.000 0.440 63 L N 0.542 121.757 121.223 -0.013 0.000 2.217 63 L HA -0.009 4.329 4.340 -0.004 0.000 0.211 63 L C 1.253 178.070 176.870 -0.089 0.000 1.107 63 L CA 0.139 54.937 54.840 -0.070 0.000 0.783 63 L CB -0.175 41.810 42.059 -0.124 0.000 0.919 63 L HN 0.140 nan 8.230 nan 0.000 0.442 64 R N 1.682 122.146 120.500 -0.059 0.000 2.485 64 R HA -0.021 4.317 4.340 -0.004 0.000 0.304 64 R C -2.133 174.136 176.300 -0.052 0.000 0.934 64 R CA -1.115 54.951 56.100 -0.057 0.000 1.102 64 R CB 0.176 30.460 30.300 -0.027 0.000 0.906 64 R HN -0.056 nan 8.270 nan 0.000 0.407 65 P HA 0.031 nan 4.420 nan 0.000 0.272 65 P C -0.889 176.395 177.300 -0.027 0.000 1.223 65 P CA -0.332 62.737 63.100 -0.051 0.000 0.784 65 P CB 0.645 32.307 31.700 -0.063 0.000 0.923 66 E N 2.487 122.675 120.200 -0.020 0.000 2.442 66 E HA 0.105 4.453 4.350 -0.004 0.000 0.262 66 E C -1.959 174.638 176.600 -0.005 0.000 1.004 66 E CA -0.969 55.425 56.400 -0.011 0.000 0.928 66 E CB -0.638 29.055 29.700 -0.010 0.000 0.937 66 E HN 0.306 nan 8.360 nan 0.000 0.446 67 P HA 0.100 nan 4.420 nan 0.000 0.275 67 P C -1.278 176.018 177.300 -0.007 0.000 1.227 67 P CA -0.363 62.737 63.100 0.001 0.000 0.781 67 P CB 0.839 32.537 31.700 -0.003 0.000 0.906 68 V N 4.655 124.565 119.914 -0.008 0.000 2.368 68 V HA 0.230 4.348 4.120 -0.004 0.000 0.266 68 V C 0.752 176.806 176.094 -0.066 0.000 1.045 68 V CA -0.428 61.845 62.300 -0.045 0.000 0.899 68 V CB -0.152 31.622 31.823 -0.082 0.000 1.006 68 V HN 0.431 nan 8.190 nan 0.000 0.470 69 I N 2.203 122.738 120.570 -0.059 0.000 2.783 69 I HA 0.902 5.070 4.170 -0.004 0.000 0.312 69 I C 0.559 176.632 176.117 -0.072 0.000 0.988 69 I CA -0.779 60.487 61.300 -0.057 0.000 1.182 69 I CB 1.475 39.451 38.000 -0.040 0.000 1.368 69 I HN 0.530 nan 8.210 nan 0.000 0.511 70 A N 4.406 127.186 122.820 -0.068 0.000 2.462 70 A HA 0.531 4.849 4.320 -0.004 0.000 0.243 70 A C 0.053 177.603 177.584 -0.058 0.000 1.076 70 A CA -0.225 51.770 52.037 -0.069 0.000 0.773 70 A CB 0.165 19.129 19.000 -0.060 0.000 1.010 70 A HN 0.850 nan 8.150 nan 0.000 0.493 71 R N 1.360 121.823 120.500 -0.062 0.000 2.698 71 R HA 0.468 4.805 4.340 -0.004 0.000 0.275 71 R C -0.798 175.469 176.300 -0.055 0.000 1.001 71 R CA -0.604 55.463 56.100 -0.054 0.000 0.896 71 R CB 2.314 32.581 30.300 -0.054 0.000 1.218 71 R HN 0.729 nan 8.270 nan 0.000 0.462 72 S N 1.134 116.806 115.700 -0.047 0.000 2.617 72 S HA 0.202 4.670 4.470 -0.004 0.000 0.269 72 S C -0.023 174.545 174.600 -0.053 0.000 1.292 72 S CA -0.500 57.672 58.200 -0.047 0.000 1.010 72 S CB 0.600 63.778 63.200 -0.037 0.000 0.944 72 S HN 0.457 nan 8.310 nan 0.000 0.536 73 N N 1.521 120.186 118.700 -0.057 0.000 2.851 73 N HA 0.352 5.090 4.740 -0.004 0.000 0.248 73 N C -2.439 173.043 175.510 -0.046 0.000 1.221 73 N CA -2.118 50.894 53.050 -0.064 0.000 0.847 73 N CB 1.146 39.575 38.487 -0.097 0.000 1.150 73 N HN 0.144 nan 8.380 nan 0.000 0.507 74 P HA 0.013 nan 4.420 nan 0.000 0.225 74 P C 0.968 178.261 177.300 -0.012 0.000 1.156 74 P CA 0.813 63.901 63.100 -0.020 0.000 0.787 74 P CB 0.772 32.463 31.700 -0.016 0.000 0.802 75 Q N -0.369 119.423 119.800 -0.013 0.000 1.967 75 Q HA -0.134 4.204 4.340 -0.004 0.000 0.202 75 Q C 2.027 178.028 176.000 0.003 0.000 0.985 75 Q CA 1.199 57.002 55.803 -0.000 0.000 0.839 75 Q CB -1.547 27.192 28.738 0.001 0.000 0.906 75 Q HN 0.096 nan 8.270 nan 0.000 0.423 76 L N 1.242 122.454 121.223 -0.018 0.000 2.021 76 L HA -0.245 4.093 4.340 -0.004 0.000 0.215 76 L C 1.253 178.117 176.870 -0.010 0.000 1.074 76 L CA 2.085 56.913 54.840 -0.021 0.000 0.760 76 L CB -1.042 40.977 42.059 -0.066 0.000 0.889 76 L HN 0.261 nan 8.230 nan 0.000 0.433 77 D N -0.599 119.790 120.400 -0.018 0.000 2.221 77 D HA -0.170 4.467 4.640 -0.004 0.000 0.204 77 D C 1.884 178.188 176.300 0.005 0.000 0.982 77 D CA 0.973 54.965 54.000 -0.013 0.000 0.857 77 D CB -0.160 40.629 40.800 -0.019 0.000 0.934 77 D HN 0.449 nan 8.370 nan 0.000 0.475 78 N N 0.277 118.985 118.700 0.014 0.000 2.109 78 N HA -0.074 4.664 4.740 -0.004 0.000 0.188 78 N C 1.881 177.419 175.510 0.047 0.000 1.034 78 N CA 0.199 53.265 53.050 0.026 0.000 0.846 78 N CB -0.444 38.058 38.487 0.024 0.000 1.010 78 N HN 0.059 nan 8.380 nan 0.000 0.425 79 L N 1.623 122.881 121.223 0.058 0.000 2.010 79 L HA -0.170 4.168 4.340 -0.004 0.000 0.219 79 L C 2.250 179.190 176.870 0.116 0.000 1.077 79 L CA 1.362 56.258 54.840 0.094 0.000 0.773 79 L CB -1.158 40.963 42.059 0.104 0.000 0.892 79 L HN 0.210 nan 8.230 nan 0.000 0.436 80 L N -1.380 119.889 121.223 0.075 0.000 2.191 80 L HA -0.247 4.091 4.340 -0.004 0.000 0.212 80 L C 2.516 179.436 176.870 0.084 0.000 1.103 80 L CA 1.110 55.988 54.840 0.064 0.000 0.769 80 L CB -0.483 41.570 42.059 -0.010 0.000 0.908 80 L HN 0.283 nan 8.230 nan 0.000 0.438 81 K N 0.123 120.561 120.400 0.064 0.000 2.103 81 K HA -0.109 4.209 4.320 -0.004 0.000 0.204 81 K C 1.920 178.564 176.600 0.074 0.000 1.052 81 K CA 1.474 57.793 56.287 0.054 0.000 0.945 81 K CB 0.102 32.623 32.500 0.035 0.000 0.722 81 K HN 0.308 nan 8.250 nan 0.000 0.443 82 S N -0.776 114.975 115.700 0.085 0.000 2.597 82 S HA 0.047 4.515 4.470 -0.004 0.000 0.224 82 S C 0.143 174.800 174.600 0.095 0.000 0.955 82 S CA -0.769 57.475 58.200 0.075 0.000 0.933 82 S CB -0.411 62.819 63.200 0.051 0.000 0.788 82 S HN 0.252 nan 8.310 nan 0.000 0.488 83 Y N 2.631 122.945 120.300 0.024 0.000 2.805 83 Y HA 0.219 4.766 4.550 -0.004 0.000 0.337 83 Y C 0.420 176.348 175.900 0.047 0.000 1.252 83 Y CA 0.714 58.830 58.100 0.028 0.000 1.515 83 Y CB 0.287 38.749 38.460 0.004 0.000 1.305 83 Y HN 0.422 nan 8.280 nan 0.000 0.600 84 E N 4.337 124.150 120.200 -0.645 0.000 2.352 84 E HA 0.163 4.511 4.350 -0.004 0.000 0.280 84 E C -2.217 174.150 176.600 -0.389 0.000 0.930 84 E CA -0.928 55.294 56.400 -0.297 0.000 0.765 84 E CB 1.192 30.818 29.700 -0.123 0.000 1.219 84 E HN 0.594 nan 8.360 nan 0.000 0.434 85 Y N 3.603 123.822 120.300 -0.135 0.000 2.326 85 Y HA 0.434 4.982 4.550 -0.004 0.000 0.337 85 Y C -0.729 175.183 175.900 0.020 0.000 1.023 85 Y CA -0.471 57.619 58.100 -0.017 0.000 1.143 85 Y CB 0.735 39.304 38.460 0.183 0.000 1.183 85 Y HN 0.349 nan 8.280 nan 0.000 0.485 86 R N 7.572 127.664 120.500 -0.679 0.000 2.295 86 R HA 0.400 4.738 4.340 -0.004 0.000 0.324 86 R C -0.814 175.080 176.300 -0.676 0.000 0.968 86 R CA -0.915 54.904 56.100 -0.468 0.000 0.837 86 R CB 1.461 31.599 30.300 -0.270 0.000 1.133 86 R HN 0.754 nan 8.270 nan 0.000 0.450 87 I N 2.285 122.690 120.570 -0.276 0.000 2.741 87 I HA -0.034 4.134 4.170 -0.004 0.000 0.288 87 I C 1.167 177.224 176.117 -0.099 0.000 1.192 87 I CA 0.612 61.867 61.300 -0.075 0.000 1.426 87 I CB 0.272 38.295 38.000 0.037 0.000 1.367 87 I HN 0.653 nan 8.210 nan 0.000 0.563 88 G N 5.219 113.996 108.800 -0.038 0.000 2.441 88 G HA2 0.521 4.479 3.960 -0.004 0.000 0.334 88 G HA3 0.521 4.479 3.960 -0.004 0.000 0.334 88 G C -0.487 174.409 174.900 -0.007 0.000 1.161 88 G CA -0.639 44.434 45.100 -0.045 0.000 0.935 88 G HN 0.368 nan 8.290 nan 0.000 0.488 89 V N 0.887 120.792 119.914 -0.015 0.000 2.694 89 V HA 0.374 4.492 4.120 -0.004 0.000 0.306 89 V C 1.654 177.743 176.094 -0.008 0.000 1.054 89 V CA 2.194 64.497 62.300 0.004 0.000 1.161 89 V CB 0.676 32.507 31.823 0.013 0.000 0.916 89 V HN 1.849 nan 8.190 nan 0.000 0.490 90 G N 3.649 112.439 108.800 -0.017 0.000 2.238 90 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.217 90 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.217 90 G C -0.061 174.726 174.900 -0.188 0.000 0.996 90 G CA -0.007 45.038 45.100 -0.092 0.000 0.632 90 G HN 0.665 nan 8.290 nan 0.000 0.503 91 D N 0.380 120.713 120.400 -0.110 0.000 2.362 91 D HA 0.501 5.139 4.640 -0.004 0.000 0.242 91 D C 0.471 176.652 176.300 -0.198 0.000 1.132 91 D CA 0.137 54.050 54.000 -0.145 0.000 0.907 91 D CB 1.755 42.520 40.800 -0.058 0.000 1.195 91 D HN 0.230 nan 8.370 nan 0.000 0.429 92 V N 2.670 122.435 119.914 -0.248 0.000 2.417 92 V HA 0.277 4.395 4.120 -0.004 0.000 0.291 92 V C -0.171 175.850 176.094 -0.122 0.000 1.024 92 V CA -0.848 61.351 62.300 -0.167 0.000 0.861 92 V CB 1.438 33.147 31.823 -0.190 0.000 0.985 92 V HN 0.283 nan 8.190 nan 0.000 0.436 93 L N 4.664 125.870 121.223 -0.028 0.000 2.325 93 L HA 0.564 4.902 4.340 -0.004 0.000 0.279 93 L C -0.069 176.798 176.870 -0.005 0.000 1.054 93 L CA -0.108 54.711 54.840 -0.035 0.000 0.804 93 L CB 1.460 43.524 42.059 0.007 0.000 1.200 93 L HN 0.650 nan 8.230 nan 0.000 0.436 94 M N 3.419 123.001 119.600 -0.031 0.000 2.129 94 M HA 0.480 4.958 4.480 -0.004 0.000 0.348 94 M C -1.430 174.865 176.300 -0.008 0.000 1.116 94 M CA -0.604 54.688 55.300 -0.013 0.000 1.022 94 M CB 0.967 33.545 32.600 -0.036 0.000 1.599 94 M HN 0.259 nan 8.290 nan 0.000 0.449 95 V N 4.708 124.638 119.914 0.026 0.000 2.313 95 V HA 0.348 4.466 4.120 -0.004 0.000 0.278 95 V C -0.133 175.950 176.094 -0.019 0.000 1.017 95 V CA -0.566 61.738 62.300 0.007 0.000 0.823 95 V CB 1.224 33.071 31.823 0.040 0.000 1.010 95 V HN 0.837 nan 8.190 nan 0.000 0.443 96 T N 4.601 119.086 114.554 -0.115 0.000 2.767 96 T HA 0.531 4.878 4.350 -0.004 0.000 0.288 96 T C -0.113 174.418 174.700 -0.282 0.000 0.963 96 T CA -0.329 61.588 62.100 -0.305 0.000 1.019 96 T CB 1.472 69.969 68.868 -0.619 0.000 0.923 96 T HN 0.350 nan 8.240 nan 0.000 0.468 97 V N 4.182 123.971 119.914 -0.208 0.000 2.340 97 V HA 0.234 4.352 4.120 -0.004 0.000 0.277 97 V C 0.067 176.201 176.094 0.067 0.000 1.017 97 V CA -1.362 60.962 62.300 0.039 0.000 0.820 97 V CB 0.439 32.345 31.823 0.139 0.000 1.028 97 V HN 0.866 nan 8.190 nan 0.000 0.436 98 W N 3.030 124.396 121.300 0.110 0.000 2.470 98 W HA -0.023 4.634 4.660 -0.004 0.000 0.341 98 W C 1.173 177.770 176.519 0.129 0.000 1.199 98 W CA 0.667 58.069 57.345 0.094 0.000 1.339 98 W CB 0.167 29.665 29.460 0.064 0.000 1.178 98 W HN 0.761 nan 8.180 nan 0.000 0.578 99 D N 0.064 120.592 120.400 0.212 0.000 3.046 99 D HA -0.227 4.411 4.640 -0.004 0.000 0.210 99 D C -0.307 175.790 176.300 -0.339 0.000 1.124 99 D CA 1.604 55.592 54.000 -0.020 0.000 0.986 99 D CB -1.333 39.462 40.800 -0.009 0.000 1.118 99 D HN 0.549 nan 8.370 nan 0.000 0.416 100 H N -1.983 117.131 119.070 0.072 0.000 2.514 100 H HA 0.220 4.774 4.556 -0.004 0.000 0.226 100 H C -1.918 173.425 175.328 0.024 0.000 1.421 100 H CA -1.036 55.050 56.048 0.063 0.000 1.394 100 H CB 1.125 30.946 29.762 0.099 0.000 1.701 100 H HN -0.051 nan 8.280 nan 0.000 0.515 101 P HA -0.183 nan 4.420 nan 0.000 0.222 101 P C 1.530 178.848 177.300 0.031 0.000 1.147 101 P CA 0.965 64.073 63.100 0.014 0.000 0.790 101 P CB 0.504 32.202 31.700 -0.004 0.000 0.780 102 E N 0.400 120.640 120.200 0.066 0.000 2.204 102 E HA -0.112 4.235 4.350 -0.004 0.000 0.194 102 E C 1.700 178.319 176.600 0.033 0.000 0.989 102 E CA 1.063 57.497 56.400 0.057 0.000 0.824 102 E CB -0.995 28.763 29.700 0.096 0.000 0.756 102 E HN 0.302 nan 8.360 nan 0.000 0.477 103 L N 0.528 121.790 121.223 0.064 0.000 2.286 103 L HA 0.047 4.385 4.340 -0.004 0.000 0.203 103 L C 2.537 179.407 176.870 0.001 0.000 1.068 103 L CA 1.110 55.955 54.840 0.008 0.000 0.811 103 L CB -0.535 41.585 42.059 0.102 0.000 0.989 103 L HN 0.025 nan 8.230 nan 0.000 0.467 104 T N -0.483 114.085 114.554 0.025 0.000 2.746 104 T HA -0.114 4.234 4.350 -0.004 0.000 0.267 104 T C 0.966 175.647 174.700 -0.030 0.000 1.039 104 T CA 1.862 63.950 62.100 -0.020 0.000 1.142 104 T CB -0.269 68.547 68.868 -0.086 0.000 0.866 104 T HN 0.415 nan 8.240 nan 0.000 0.444 105 T N -0.426 114.113 114.554 -0.025 0.000 3.418 105 T HA 0.328 4.676 4.350 -0.004 0.000 0.315 105 T C -2.241 172.449 174.700 -0.016 0.000 1.447 105 T CA -1.292 60.796 62.100 -0.021 0.000 1.641 105 T CB 1.645 70.501 68.868 -0.020 0.000 0.904 105 T HN 0.072 nan 8.240 nan 0.000 0.640 106 P HA 0.119 nan 4.420 nan 0.000 0.220 106 P C 1.012 178.299 177.300 -0.022 0.000 1.152 106 P CA 0.517 63.596 63.100 -0.035 0.000 0.812 106 P CB 0.118 31.779 31.700 -0.066 0.000 0.792 107 A N -0.602 122.209 122.820 -0.014 0.000 2.545 107 A HA 0.600 4.918 4.320 -0.004 0.000 0.277 107 A C 0.916 178.511 177.584 0.017 0.000 1.301 107 A CA 0.208 52.244 52.037 -0.003 0.000 0.935 107 A CB -0.666 18.333 19.000 -0.002 0.000 1.093 107 A HN 0.377 nan 8.150 nan 0.000 0.519 108 G N -0.728 108.082 108.800 0.016 0.000 2.660 108 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.247 108 G HA3 -0.143 3.815 3.960 -0.004 0.000 0.247 108 G C -0.054 174.870 174.900 0.039 0.000 1.328 108 G CA 0.135 45.254 45.100 0.031 0.000 0.884 108 G HN 0.287 nan 8.290 nan 0.000 0.531 109 Q N -1.413 118.422 119.800 0.059 0.000 2.280 109 Q HA 0.310 4.648 4.340 -0.004 0.000 0.228 109 Q C 1.824 177.861 176.000 0.061 0.000 0.857 109 Q CA 0.881 56.709 55.803 0.041 0.000 0.939 109 Q CB 0.348 29.102 28.738 0.028 0.000 1.114 109 Q HN 0.628 nan 8.270 nan 0.000 0.514 110 Y N 0.973 121.269 120.300 -0.006 0.000 2.243 110 Y HA 0.071 4.618 4.550 -0.004 0.000 0.293 110 Y C 0.302 176.202 175.900 -0.000 0.000 1.124 110 Y CA 0.575 58.673 58.100 -0.003 0.000 1.159 110 Y CB 0.479 38.938 38.460 -0.002 0.000 1.008 110 Y HN -0.152 nan 8.280 nan 0.000 0.527 111 R N 1.599 122.253 120.500 0.257 0.000 2.594 111 R HA 0.110 4.448 4.340 -0.004 0.000 0.272 111 R C 0.568 176.886 176.300 0.031 0.000 1.074 111 R CA 0.330 56.534 56.100 0.173 0.000 1.105 111 R CB 0.588 30.982 30.300 0.157 0.000 1.008 111 R HN 0.337 nan 8.270 nan 0.000 0.472 112 S N 1.503 117.212 115.700 0.016 0.000 2.566 112 S HA 0.003 4.470 4.470 -0.004 0.000 0.280 112 S C 1.378 175.984 174.600 0.010 0.000 1.343 112 S CA -0.068 58.126 58.200 -0.009 0.000 1.036 112 S CB 1.391 64.590 63.200 -0.001 0.000 0.866 112 S HN 0.698 nan 8.310 nan 0.000 0.526 113 A N 2.701 125.517 122.820 -0.007 0.000 1.908 113 A HA -0.069 4.249 4.320 -0.004 0.000 0.218 113 A C 2.562 180.158 177.584 0.020 0.000 1.181 113 A CA 2.100 54.136 52.037 -0.002 0.000 0.627 113 A CB -1.644 17.343 19.000 -0.021 0.000 0.818 113 A HN 1.549 nan 8.150 nan 0.000 0.445 114 S N -0.491 115.216 115.700 0.012 0.000 2.447 114 S HA -0.116 4.351 4.470 -0.004 0.000 0.233 114 S C 0.989 175.649 174.600 0.100 0.000 1.006 114 S CA 1.416 59.628 58.200 0.020 0.000 0.957 114 S CB -0.362 62.825 63.200 -0.021 0.000 0.773 114 S HN 0.459 nan 8.310 nan 0.000 0.507 115 D N 1.278 121.736 120.400 0.097 0.000 2.349 115 D HA 0.118 4.756 4.640 -0.004 0.000 0.215 115 D C 1.195 177.570 176.300 0.125 0.000 1.016 115 D CA 1.213 55.293 54.000 0.134 0.000 0.870 115 D CB 0.483 41.344 40.800 0.103 0.000 0.917 115 D HN 0.717 nan 8.370 nan 0.000 0.524 116 T N -3.076 111.538 114.554 0.101 0.000 3.337 116 T HA 0.455 4.803 4.350 -0.004 0.000 0.299 116 T C 0.841 175.588 174.700 0.080 0.000 0.998 116 T CA -0.488 61.655 62.100 0.072 0.000 0.948 116 T CB 0.484 69.375 68.868 0.039 0.000 1.170 116 T HN -0.039 nan 8.240 nan 0.000 0.508 117 G N 1.247 110.131 108.800 0.140 0.000 2.509 117 G HA2 0.491 4.449 3.960 -0.004 0.000 0.269 117 G HA3 0.491 4.449 3.960 -0.004 0.000 0.269 117 G C -0.543 174.481 174.900 0.206 0.000 1.416 117 G CA -0.931 44.255 45.100 0.143 0.000 1.052 117 G HN 0.457 nan 8.290 nan 0.000 0.542 118 N N -0.022 118.807 118.700 0.216 0.000 2.479 118 N HA 0.166 4.904 4.740 -0.004 0.000 0.261 118 N C -1.335 174.374 175.510 0.332 0.000 0.979 118 N CA -0.390 52.807 53.050 0.245 0.000 0.930 118 N CB 1.787 40.388 38.487 0.188 0.000 1.172 118 N HN 0.309 nan 8.380 nan 0.000 0.499 119 W N 1.370 122.685 121.300 0.026 0.000 2.238 119 W HA 0.199 4.857 4.660 -0.003 0.000 0.321 119 W C 0.435 176.971 176.519 0.028 0.000 1.293 119 W CA -0.588 56.768 57.345 0.018 0.000 1.204 119 W CB 0.370 29.840 29.460 0.016 0.000 1.167 119 W HN 0.081 nan 8.180 nan 0.000 0.553 120 V N 5.482 125.509 119.914 0.189 0.000 2.372 120 V HA 0.066 4.184 4.120 -0.004 0.000 0.261 120 V C 0.368 176.541 176.094 0.132 0.000 1.055 120 V CA -0.767 61.606 62.300 0.122 0.000 0.930 120 V CB -0.824 31.032 31.823 0.056 0.000 1.031 120 V HN 0.487 nan 8.190 nan 0.000 0.479 121 N N 2.464 121.248 118.700 0.140 0.000 2.347 121 N HA 0.093 4.831 4.740 -0.004 0.000 0.253 121 N C 1.547 177.108 175.510 0.085 0.000 1.274 121 N CA 0.296 53.423 53.050 0.128 0.000 0.941 121 N CB 0.451 39.005 38.487 0.111 0.000 1.200 121 N HN 0.700 nan 8.380 nan 0.000 0.514 122 S N -0.184 115.561 115.700 0.075 0.000 2.419 122 S HA -0.218 4.250 4.470 -0.004 0.000 0.235 122 S C 1.094 175.719 174.600 0.043 0.000 1.019 122 S CA 1.532 59.765 58.200 0.054 0.000 0.982 122 S CB -0.398 62.832 63.200 0.049 0.000 0.789 122 S HN 0.791 nan 8.310 nan 0.000 0.490 123 D N 0.639 121.067 120.400 0.046 0.000 2.328 123 D HA 0.212 4.850 4.640 -0.004 0.000 0.226 123 D C 1.377 177.700 176.300 0.038 0.000 1.066 123 D CA 0.554 54.577 54.000 0.038 0.000 0.861 123 D CB -0.808 40.015 40.800 0.039 0.000 0.912 123 D HN 0.601 nan 8.370 nan 0.000 0.521 124 G N 0.316 109.141 108.800 0.042 0.000 2.155 124 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.257 124 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.257 124 G C 0.487 175.413 174.900 0.043 0.000 0.983 124 G CA 0.898 46.020 45.100 0.036 0.000 0.676 124 G HN 0.791 nan 8.290 nan 0.000 0.528 125 T N -1.299 113.290 114.554 0.058 0.000 2.936 125 T HA 0.778 5.126 4.350 -0.004 0.000 0.282 125 T C 0.504 175.259 174.700 0.093 0.000 1.003 125 T CA -0.364 61.776 62.100 0.067 0.000 1.005 125 T CB 2.397 71.309 68.868 0.073 0.000 1.097 125 T HN 1.298 nan 8.240 nan 0.000 0.532 126 I N -1.910 118.720 120.570 0.099 0.000 2.910 126 I HA 0.796 4.964 4.170 -0.004 0.000 0.310 126 I C -0.929 175.290 176.117 0.171 0.000 1.043 126 I CA -1.608 59.776 61.300 0.140 0.000 1.053 126 I CB 1.670 39.749 38.000 0.132 0.000 1.242 126 I HN 0.610 nan 8.210 nan 0.000 0.452 127 F N 3.845 123.824 119.950 0.049 0.000 2.404 127 F HA 0.546 5.070 4.527 -0.004 0.000 0.345 127 F C -1.320 174.512 175.800 0.052 0.000 1.110 127 F CA -0.341 57.672 58.000 0.022 0.000 1.130 127 F CB 0.815 39.792 39.000 -0.039 0.000 1.129 127 F HN 0.470 nan 8.300 nan 0.000 0.500 128 Y N 6.975 126.694 120.300 -0.967 0.000 2.499 128 Y HA 0.490 5.038 4.550 -0.004 0.000 0.347 128 Y C -2.346 172.745 175.900 -1.349 0.000 0.987 128 Y CA -2.723 54.846 58.100 -0.883 0.000 1.044 128 Y CB 1.720 39.921 38.460 -0.431 0.000 1.245 128 Y HN 0.474 nan 8.280 nan 0.000 0.461 129 P HA -0.049 nan 4.420 nan 0.000 0.263 129 P C -0.817 175.973 177.300 -0.849 0.000 1.175 129 P CA 1.234 63.684 63.100 -1.083 0.000 0.761 129 P CB 0.150 31.066 31.700 -1.307 0.000 0.794 130 Y N 0.259 120.338 120.300 -0.367 0.000 2.884 130 Y HA -0.306 4.241 4.550 -0.004 0.000 0.483 130 Y C 1.671 177.257 175.900 -0.523 0.000 1.209 130 Y CA 1.515 59.250 58.100 -0.607 0.000 2.681 130 Y CB -2.566 35.186 38.460 -1.181 0.000 0.894 130 Y HN 0.484 nan 8.280 nan 0.000 0.529 131 I N -1.672 118.759 120.570 -0.232 0.000 3.427 131 I HA 0.548 4.715 4.170 -0.004 0.000 0.288 131 I C 1.693 177.757 176.117 -0.087 0.000 1.249 131 I CA 0.935 62.183 61.300 -0.085 0.000 1.421 131 I CB 0.016 37.994 38.000 -0.037 0.000 1.086 131 I HN 0.583 nan 8.210 nan 0.000 0.448 132 G N 2.438 111.083 108.800 -0.258 0.000 2.550 132 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.277 132 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.277 132 G C -0.293 174.563 174.900 -0.074 0.000 1.190 132 G CA 0.163 45.175 45.100 -0.147 0.000 0.971 132 G HN 0.511 nan 8.290 nan 0.000 0.559 133 K N 0.116 120.583 120.400 0.111 0.000 2.350 133 K HA 0.482 4.799 4.320 -0.004 0.000 0.279 133 K C -0.290 176.337 176.600 0.046 0.000 1.027 133 K CA -0.147 56.206 56.287 0.110 0.000 0.969 133 K CB 1.615 34.194 32.500 0.133 0.000 0.954 133 K HN 0.447 nan 8.250 nan 0.000 0.474 134 V N 2.812 122.749 119.914 0.038 0.000 2.531 134 V HA 0.104 4.221 4.120 -0.004 0.000 0.301 134 V C -0.350 175.759 176.094 0.026 0.000 1.034 134 V CA -1.004 61.305 62.300 0.015 0.000 0.865 134 V CB 1.517 33.330 31.823 -0.017 0.000 0.995 134 V HN 0.678 nan 8.190 nan 0.000 0.424 135 Q N 3.432 123.244 119.800 0.019 0.000 2.304 135 Q HA 0.456 4.794 4.340 -0.004 0.000 0.260 135 Q C 0.139 176.145 176.000 0.010 0.000 0.965 135 Q CA 0.552 56.366 55.803 0.019 0.000 0.898 135 Q CB 1.596 30.344 28.738 0.015 0.000 1.196 135 Q HN 0.822 nan 8.270 nan 0.000 0.402 136 V N 0.924 120.845 119.914 0.012 0.000 3.332 136 V HA 0.597 4.715 4.120 -0.004 0.000 0.263 136 V C 0.400 176.494 176.094 -0.002 0.000 1.562 136 V CA 0.311 62.615 62.300 0.006 0.000 1.040 136 V CB -0.282 31.549 31.823 0.013 0.000 0.857 136 V HN 0.740 nan 8.190 nan 0.000 0.428 137 A N 1.108 123.928 122.820 -0.001 0.000 2.524 137 A HA 0.539 4.857 4.320 -0.004 0.000 0.250 137 A C 1.617 179.182 177.584 -0.032 0.000 1.078 137 A CA 0.999 53.027 52.037 -0.016 0.000 0.761 137 A CB -0.705 18.290 19.000 -0.009 0.000 1.012 137 A HN 2.217 nan 8.150 nan 0.000 0.500 138 G N 1.920 110.684 108.800 -0.061 0.000 2.195 138 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.246 138 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.246 138 G C 0.366 175.227 174.900 -0.064 0.000 0.984 138 G CA 0.634 45.692 45.100 -0.071 0.000 0.633 138 G HN 0.797 nan 8.290 nan 0.000 0.525 139 K N 0.716 121.089 120.400 -0.046 0.000 2.177 139 K HA 0.612 4.930 4.320 -0.004 0.000 0.238 139 K C 0.549 177.138 176.600 -0.018 0.000 1.015 139 K CA 0.185 56.456 56.287 -0.027 0.000 0.922 139 K CB 0.992 33.486 32.500 -0.011 0.000 1.127 139 K HN 0.339 nan 8.250 nan 0.000 0.469 140 T N -2.741 111.815 114.554 0.004 0.000 2.925 140 T HA 0.176 4.524 4.350 -0.004 0.000 0.285 140 T C 1.529 176.260 174.700 0.053 0.000 1.021 140 T CA -0.914 61.210 62.100 0.039 0.000 1.042 140 T CB 1.223 70.112 68.868 0.035 0.000 1.037 140 T HN 0.330 nan 8.240 nan 0.000 0.481 141 V N 0.697 120.663 119.914 0.088 0.000 2.317 141 V HA -0.211 3.907 4.120 -0.004 0.000 0.251 141 V C 2.446 178.566 176.094 0.043 0.000 1.065 141 V CA 2.159 64.500 62.300 0.067 0.000 1.049 141 V CB -1.894 29.979 31.823 0.084 0.000 0.651 141 V HN 0.892 nan 8.190 nan 0.000 0.450 142 S N -0.422 115.306 115.700 0.046 0.000 2.345 142 S HA -0.229 4.238 4.470 -0.004 0.000 0.220 142 S C 2.022 176.633 174.600 0.019 0.000 1.031 142 S CA 1.810 60.030 58.200 0.034 0.000 0.996 142 S CB -0.417 62.805 63.200 0.036 0.000 0.882 142 S HN 0.708 nan 8.310 nan 0.000 0.445 143 Q N 0.523 120.333 119.800 0.016 0.000 2.029 143 Q HA -0.154 4.184 4.340 -0.004 0.000 0.209 143 Q C 2.302 178.302 176.000 -0.001 0.000 0.999 143 Q CA 1.933 57.739 55.803 0.006 0.000 0.857 143 Q CB -0.537 28.204 28.738 0.004 0.000 0.926 143 Q HN 0.345 nan 8.270 nan 0.000 0.415 144 V N 0.711 120.624 119.914 -0.001 0.000 2.282 144 V HA -0.344 3.774 4.120 -0.004 0.000 0.249 144 V C 2.325 178.400 176.094 -0.032 0.000 1.057 144 V CA 2.307 64.597 62.300 -0.017 0.000 1.032 144 V CB -0.715 31.100 31.823 -0.013 0.000 0.645 144 V HN 0.374 nan 8.190 nan 0.000 0.447 145 R N -0.120 120.370 120.500 -0.016 0.000 2.083 145 R HA -0.245 4.093 4.340 -0.004 0.000 0.237 145 R C 2.406 178.695 176.300 -0.019 0.000 1.137 145 R CA 2.214 58.304 56.100 -0.016 0.000 0.951 145 R CB -0.271 30.040 30.300 0.017 0.000 0.851 145 R HN 0.640 nan 8.270 nan 0.000 0.434 146 Q N 0.019 119.814 119.800 -0.008 0.000 2.084 146 Q HA -0.189 4.149 4.340 -0.004 0.000 0.202 146 Q C 1.837 177.826 176.000 -0.017 0.000 0.978 146 Q CA 1.508 57.307 55.803 -0.007 0.000 0.844 146 Q CB -0.216 28.521 28.738 -0.001 0.000 0.898 146 Q HN 0.387 nan 8.270 nan 0.000 0.426 147 D N 1.086 121.472 120.400 -0.023 0.000 2.106 147 D HA -0.166 4.472 4.640 -0.004 0.000 0.191 147 D C 1.716 177.987 176.300 -0.048 0.000 0.997 147 D CA 1.210 55.193 54.000 -0.028 0.000 0.834 147 D CB -0.151 40.633 40.800 -0.027 0.000 0.956 147 D HN 0.197 nan 8.370 nan 0.000 0.448 148 I N 0.110 120.627 120.570 -0.088 0.000 2.361 148 I HA -0.235 3.933 4.170 -0.004 0.000 0.251 148 I C 2.301 178.356 176.117 -0.104 0.000 1.133 148 I CA 1.041 62.249 61.300 -0.154 0.000 1.413 148 I CB -0.321 37.500 38.000 -0.299 0.000 1.073 148 I HN 0.049 nan 8.210 nan 0.000 0.424 149 T N 0.248 114.765 114.554 -0.061 0.000 2.643 149 T HA -0.202 4.146 4.350 -0.004 0.000 0.264 149 T C 2.138 176.838 174.700 0.000 0.000 1.045 149 T CA 2.014 64.102 62.100 -0.021 0.000 1.155 149 T CB -0.441 68.426 68.868 -0.001 0.000 0.863 149 T HN 0.547 nan 8.240 nan 0.000 0.420 150 S N 2.147 117.847 115.700 0.001 0.000 2.370 150 S HA -0.182 4.286 4.470 -0.004 0.000 0.226 150 S C 2.097 176.715 174.600 0.029 0.000 1.033 150 S CA 1.090 59.297 58.200 0.012 0.000 1.011 150 S CB -0.474 62.731 63.200 0.008 0.000 0.852 150 S HN 0.446 nan 8.310 nan 0.000 0.457 151 R N 0.048 120.564 120.500 0.028 0.000 2.115 151 R HA 0.144 4.482 4.340 -0.004 0.000 0.230 151 R C 1.994 178.371 176.300 0.128 0.000 1.111 151 R CA 1.029 57.167 56.100 0.064 0.000 0.976 151 R CB -0.508 29.813 30.300 0.036 0.000 0.870 151 R HN 0.331 nan 8.270 nan 0.000 0.445 152 L N 0.798 122.074 121.223 0.088 0.000 2.552 152 L HA -0.016 4.321 4.340 -0.004 0.000 0.227 152 L C 1.462 178.429 176.870 0.161 0.000 1.146 152 L CA 1.632 56.552 54.840 0.134 0.000 0.858 152 L CB -0.383 41.700 42.059 0.041 0.000 0.969 152 L HN 0.064 nan 8.230 nan 0.000 0.451 153 T N -1.771 112.845 114.554 0.104 0.000 2.857 153 T HA -0.166 4.181 4.350 -0.004 0.000 0.266 153 T C 1.840 176.553 174.700 0.021 0.000 1.048 153 T CA 1.622 63.755 62.100 0.054 0.000 1.139 153 T CB -0.208 68.676 68.868 0.026 0.000 0.874 153 T HN 0.527 nan 8.240 nan 0.000 0.455 154 T N 0.248 114.807 114.554 0.008 0.000 2.849 154 T HA -0.151 4.197 4.350 -0.004 0.000 0.270 154 T C 1.461 175.942 174.700 -0.364 0.000 1.066 154 T CA 1.150 63.125 62.100 -0.208 0.000 1.130 154 T CB -0.447 68.235 68.868 -0.310 0.000 0.864 154 T HN 0.580 nan 8.240 nan 0.000 0.481 155 Y N 1.220 121.482 120.300 -0.063 0.000 2.524 155 Y HA 0.475 5.022 4.550 -0.004 0.000 0.270 155 Y C 1.127 176.948 175.900 -0.132 0.000 1.094 155 Y CA -0.713 57.306 58.100 -0.135 0.000 1.276 155 Y CB 0.542 38.869 38.460 -0.223 0.000 1.130 155 Y HN 0.333 nan 8.280 nan 0.000 0.536 156 I N -2.019 118.577 120.570 0.044 0.000 2.802 156 I HA 0.422 4.590 4.170 -0.004 0.000 0.298 156 I C -0.805 175.324 176.117 0.021 0.000 1.176 156 I CA -1.208 60.095 61.300 0.004 0.000 1.025 156 I CB 2.280 40.232 38.000 -0.081 0.000 1.243 156 I HN -0.124 nan 8.210 nan 0.000 0.424 157 E N 3.001 123.223 120.200 0.036 0.000 2.324 157 E HA 0.204 4.552 4.350 -0.004 0.000 0.271 157 E C -0.195 176.437 176.600 0.053 0.000 1.028 157 E CA 0.106 56.527 56.400 0.035 0.000 0.890 157 E CB 0.558 30.277 29.700 0.033 0.000 1.004 157 E HN 0.755 nan 8.360 nan 0.000 0.431 158 S N 2.941 118.664 115.700 0.039 0.000 3.667 158 S HA -0.112 4.356 4.470 -0.004 0.000 0.405 158 S C -2.437 172.202 174.600 0.066 0.000 0.913 158 S CA 0.038 58.264 58.200 0.044 0.000 1.288 158 S CB -1.360 61.865 63.200 0.041 0.000 0.905 158 S HN 0.606 nan 8.310 nan 0.000 0.550 159 P HA 0.192 nan 4.420 nan 0.000 0.262 159 P C -0.202 177.158 177.300 0.100 0.000 1.199 159 P CA 0.254 63.398 63.100 0.075 0.000 0.763 159 P CB 0.379 32.105 31.700 0.044 0.000 0.790 160 Q N 2.562 122.464 119.800 0.171 0.000 2.368 160 Q HA 0.431 4.769 4.340 -0.004 0.000 0.256 160 Q C -0.569 175.654 176.000 0.373 0.000 0.980 160 Q CA -0.461 55.466 55.803 0.206 0.000 0.887 160 Q CB 1.518 30.363 28.738 0.179 0.000 1.221 160 Q HN 0.169 nan 8.270 nan 0.000 0.458 161 V N 2.316 122.399 119.914 0.282 0.000 2.623 161 V HA 0.364 4.482 4.120 -0.004 0.000 0.304 161 V C -0.600 175.657 176.094 0.273 0.000 1.054 161 V CA -0.821 61.634 62.300 0.258 0.000 0.882 161 V CB 2.368 34.234 31.823 0.072 0.000 1.002 161 V HN 0.601 nan 8.190 nan 0.000 0.424 162 D N 2.454 123.048 120.400 0.324 0.000 2.467 162 D HA 0.825 5.463 4.640 -0.004 0.000 0.245 162 D C -1.375 174.973 176.300 0.080 0.000 1.038 162 D CA -0.399 53.746 54.000 0.241 0.000 1.038 162 D CB 2.461 43.515 40.800 0.423 0.000 1.278 162 D HN 0.299 nan 8.370 nan 0.000 0.564 163 V N 1.072 121.022 119.914 0.061 0.000 2.789 163 V HA 0.485 4.602 4.120 -0.004 0.000 0.300 163 V C -0.576 175.530 176.094 0.020 0.000 1.184 163 V CA -0.614 61.694 62.300 0.014 0.000 0.930 163 V CB 1.552 33.371 31.823 -0.006 0.000 1.041 163 V HN 0.778 nan 8.190 nan 0.000 0.430 164 S N 4.703 120.399 115.700 -0.006 0.000 2.811 164 S HA 0.782 5.249 4.470 -0.004 0.000 0.311 164 S C -0.979 173.559 174.600 -0.103 0.000 1.152 164 S CA -0.946 57.240 58.200 -0.023 0.000 0.864 164 S CB 2.053 65.249 63.200 -0.006 0.000 1.226 164 S HN 0.380 nan 8.310 nan 0.000 0.541 165 I N 1.821 122.260 120.570 -0.217 0.000 2.291 165 I HA 0.377 4.545 4.170 -0.004 0.000 0.290 165 I C 1.280 177.135 176.117 -0.436 0.000 1.050 165 I CA -0.789 60.217 61.300 -0.491 0.000 1.245 165 I CB 0.055 37.316 38.000 -1.233 0.000 1.405 165 I HN 0.948 nan 8.210 nan 0.000 0.478 166 A N 5.315 127.972 122.820 -0.270 0.000 2.066 166 A HA 0.415 4.733 4.320 -0.004 0.000 0.218 166 A C 1.063 178.528 177.584 -0.200 0.000 1.157 166 A CA 1.024 52.957 52.037 -0.173 0.000 0.670 166 A CB 0.107 19.054 19.000 -0.089 0.000 0.804 166 A HN 0.754 nan 8.150 nan 0.000 0.453 167 A N -0.989 121.640 122.820 -0.319 0.000 2.466 167 A HA 0.607 4.925 4.320 -0.004 0.000 0.284 167 A C -1.162 176.224 177.584 -0.329 0.000 1.049 167 A CA -0.515 51.375 52.037 -0.245 0.000 0.760 167 A CB 0.289 19.163 19.000 -0.209 0.000 1.274 167 A HN 0.172 nan 8.150 nan 0.000 0.412 168 F N 2.619 122.494 119.950 -0.125 0.000 2.377 168 F HA 0.383 4.908 4.527 -0.003 0.000 0.360 168 F C 1.515 177.268 175.800 -0.078 0.000 1.147 168 F CA 0.068 57.995 58.000 -0.122 0.000 1.170 168 F CB 0.923 39.808 39.000 -0.193 0.000 1.339 168 F HN 0.716 nan 8.300 nan 0.000 0.552 169 R N 0.169 120.701 120.500 0.052 0.000 2.287 169 R HA 0.005 4.343 4.340 -0.004 0.000 0.197 169 R C 2.167 178.484 176.300 0.027 0.000 0.900 169 R CA 0.929 57.029 56.100 -0.001 0.000 1.052 169 R CB 0.119 30.350 30.300 -0.114 0.000 1.117 169 R HN 0.583 nan 8.270 nan 0.000 0.568 170 S N 1.200 116.935 115.700 0.058 0.000 2.356 170 S HA -0.132 4.336 4.470 -0.004 0.000 0.223 170 S C 0.872 175.484 174.600 0.019 0.000 1.032 170 S CA 0.687 58.906 58.200 0.031 0.000 1.005 170 S CB -0.125 63.092 63.200 0.027 0.000 0.867 170 S HN 0.222 nan 8.310 nan 0.000 0.449 171 Q N 1.383 121.239 119.800 0.094 0.000 2.306 171 Q HA 0.725 5.063 4.340 -0.004 0.000 0.265 171 Q C -0.739 175.326 176.000 0.108 0.000 1.022 171 Q CA -0.795 55.063 55.803 0.093 0.000 0.853 171 Q CB 2.016 30.837 28.738 0.137 0.000 1.327 171 Q HN 0.560 nan 8.270 nan 0.000 0.449 172 K N -1.192 119.251 120.400 0.073 0.000 2.615 172 K HA 0.723 5.041 4.320 -0.004 0.000 0.291 172 K C -1.572 174.913 176.600 -0.192 0.000 1.017 172 K CA -0.860 55.378 56.287 -0.081 0.000 0.882 172 K CB 1.204 33.601 32.500 -0.172 0.000 1.522 172 K HN 0.331 nan 8.250 nan 0.000 0.412 173 V N 1.179 120.912 119.914 -0.301 0.000 2.686 173 V HA 0.344 4.462 4.120 -0.004 0.000 0.306 173 V C -1.634 174.248 176.094 -0.354 0.000 1.065 173 V CA -0.890 61.246 62.300 -0.274 0.000 0.894 173 V CB 1.411 33.181 31.823 -0.088 0.000 1.004 173 V HN 0.667 nan 8.190 nan 0.000 0.424 174 Y N 2.973 123.319 120.300 0.076 0.000 2.425 174 Y HA 0.517 5.065 4.550 -0.004 0.000 0.347 174 Y C 0.239 176.186 175.900 0.079 0.000 0.976 174 Y CA -0.773 57.370 58.100 0.073 0.000 1.190 174 Y CB 1.243 39.747 38.460 0.073 0.000 1.136 174 Y HN 0.356 nan 8.280 nan 0.000 0.517 175 V N 4.721 124.739 119.914 0.172 0.000 2.294 175 V HA 0.424 4.542 4.120 -0.004 0.000 0.272 175 V C -0.136 176.043 176.094 0.142 0.000 1.027 175 V CA -0.519 61.859 62.300 0.129 0.000 0.823 175 V CB 0.462 32.324 31.823 0.065 0.000 1.030 175 V HN 0.878 nan 8.190 nan 0.000 0.457 176 T N 1.479 116.144 114.554 0.185 0.000 2.907 176 T HA 0.966 5.314 4.350 -0.004 0.000 0.290 176 T C 0.303 175.094 174.700 0.152 0.000 1.066 176 T CA -0.117 62.105 62.100 0.204 0.000 1.012 176 T CB 2.133 71.173 68.868 0.288 0.000 1.184 176 T HN 1.294 nan 8.240 nan 0.000 0.522 177 G N 0.713 109.583 108.800 0.117 0.000 2.384 177 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.204 177 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.204 177 G C -1.252 173.603 174.900 -0.075 0.000 1.237 177 G CA -0.904 44.140 45.100 -0.093 0.000 1.060 177 G HN 0.661 nan 8.290 nan 0.000 0.514 178 E N 1.091 121.204 120.200 -0.145 0.000 2.222 178 E HA 0.350 4.698 4.350 -0.004 0.000 0.312 178 E C 0.744 177.301 176.600 -0.071 0.000 1.263 178 E CA 0.486 56.835 56.400 -0.085 0.000 1.356 178 E CB 0.030 29.675 29.700 -0.092 0.000 1.180 178 E HN 1.258 nan 8.360 nan 0.000 0.494 179 V N -2.817 117.070 119.914 -0.044 0.000 3.001 179 V HA 0.707 4.825 4.120 -0.004 0.000 0.314 179 V C 1.332 177.415 176.094 -0.019 0.000 1.099 179 V CA -0.495 61.787 62.300 -0.031 0.000 0.989 179 V CB 1.694 33.507 31.823 -0.017 0.000 1.040 179 V HN 0.233 nan 8.190 nan 0.000 0.434 180 A N 2.813 125.620 122.820 -0.021 0.000 1.870 180 A HA -0.183 4.135 4.320 -0.004 0.000 0.219 180 A C 0.946 178.527 177.584 -0.005 0.000 1.224 180 A CA 2.422 54.450 52.037 -0.016 0.000 0.650 180 A CB -1.218 17.771 19.000 -0.018 0.000 0.836 180 A HN 1.024 nan 8.150 nan 0.000 0.454 181 N N -0.441 118.259 118.700 0.000 0.000 2.524 181 N HA 0.425 5.163 4.740 -0.004 0.000 0.261 181 N C -1.331 174.191 175.510 0.020 0.000 0.998 181 N CA -0.267 52.788 53.050 0.009 0.000 0.915 181 N CB 1.775 40.266 38.487 0.006 0.000 1.187 181 N HN 0.191 nan 8.380 nan 0.000 0.507 182 S N 1.239 116.958 115.700 0.031 0.000 2.549 182 S HA 0.691 5.159 4.470 -0.004 0.000 0.279 182 S C 0.652 175.288 174.600 0.060 0.000 1.321 182 S CA -0.426 57.806 58.200 0.053 0.000 1.054 182 S CB 1.136 64.376 63.200 0.066 0.000 0.899 182 S HN 0.741 nan 8.310 nan 0.000 0.497 183 G N 1.897 110.742 108.800 0.076 0.000 2.322 183 G HA2 0.313 4.271 3.960 -0.004 0.000 0.295 183 G HA3 0.313 4.271 3.960 -0.004 0.000 0.295 183 G C -1.827 173.126 174.900 0.088 0.000 1.369 183 G CA -1.084 44.066 45.100 0.083 0.000 0.821 183 G HN 0.534 nan 8.290 nan 0.000 0.536 184 K N 0.111 120.561 120.400 0.083 0.000 2.258 184 K HA 0.438 4.756 4.320 -0.004 0.000 0.264 184 K C -0.311 176.273 176.600 -0.026 0.000 1.007 184 K CA 0.058 56.348 56.287 0.006 0.000 0.941 184 K CB 0.680 33.179 32.500 -0.002 0.000 0.966 184 K HN 0.498 nan 8.250 nan 0.000 0.480 185 Q N 0.510 120.267 119.800 -0.072 0.000 2.285 185 Q HA 0.364 4.702 4.340 -0.004 0.000 0.269 185 Q C -1.242 174.708 176.000 -0.084 0.000 1.030 185 Q CA -0.816 54.947 55.803 -0.066 0.000 0.788 185 Q CB 2.245 30.947 28.738 -0.060 0.000 1.266 185 Q HN 0.710 nan 8.270 nan 0.000 0.438 186 A N 3.410 126.184 122.820 -0.077 0.000 2.477 186 A HA 0.257 4.575 4.320 -0.004 0.000 0.246 186 A C 0.150 177.663 177.584 -0.118 0.000 1.078 186 A CA -0.330 51.665 52.037 -0.071 0.000 0.770 186 A CB 0.156 19.126 19.000 -0.050 0.000 1.011 186 A HN 0.599 nan 8.150 nan 0.000 0.494 187 I N 2.696 123.252 120.570 -0.024 0.000 2.648 187 I HA 0.221 4.389 4.170 -0.004 0.000 0.284 187 I C 1.252 177.281 176.117 -0.147 0.000 1.153 187 I CA 1.078 62.396 61.300 0.030 0.000 1.426 187 I CB 0.229 38.366 38.000 0.228 0.000 1.381 187 I HN 0.963 nan 8.210 nan 0.000 0.571 188 T N 2.307 116.672 114.554 -0.317 0.000 2.598 188 T HA 0.232 4.580 4.350 -0.004 0.000 0.289 188 T C 0.847 175.340 174.700 -0.345 0.000 1.056 188 T CA -0.630 60.817 62.100 -1.089 0.000 1.088 188 T CB 0.867 68.700 68.868 -1.725 0.000 1.519 188 T HN 0.514 nan 8.240 nan 0.000 0.488 189 N N -0.110 118.347 118.700 -0.404 0.000 2.512 189 N HA 0.051 4.789 4.740 -0.004 0.000 0.183 189 N C 0.121 175.661 175.510 0.050 0.000 1.073 189 N CA 0.236 53.355 53.050 0.114 0.000 0.911 189 N CB -0.472 38.105 38.487 0.151 0.000 0.964 189 N HN 0.541 nan 8.380 nan 0.000 0.447 190 I N 1.544 121.994 120.570 -0.200 0.000 2.385 190 I HA 0.319 4.487 4.170 -0.004 0.000 0.294 190 I C -2.169 173.592 176.117 -0.594 0.000 0.988 190 I CA -2.553 58.555 61.300 -0.320 0.000 1.265 190 I CB 1.573 39.419 38.000 -0.256 0.000 1.388 190 I HN -0.133 nan 8.210 nan 0.000 0.480 191 P HA 0.162 nan 4.420 nan 0.000 0.271 191 P C -1.058 175.957 177.300 -0.475 0.000 1.218 191 P CA -0.314 62.162 63.100 -1.041 0.000 0.780 191 P CB 0.564 31.769 31.700 -0.825 0.000 0.901 192 L N 3.360 124.377 121.223 -0.342 0.000 2.366 192 L HA 0.390 4.728 4.340 -0.004 0.000 0.266 192 L C 0.049 176.819 176.870 -0.167 0.000 1.010 192 L CA -0.102 54.611 54.840 -0.211 0.000 0.879 192 L CB 0.323 42.286 42.059 -0.161 0.000 1.228 192 L HN 0.408 nan 8.230 nan 0.000 0.439 193 T N 0.388 114.858 114.554 -0.139 0.000 2.881 193 T HA 0.366 4.714 4.350 -0.004 0.000 0.278 193 T C 1.446 176.115 174.700 -0.051 0.000 0.982 193 T CA -0.395 61.651 62.100 -0.091 0.000 0.989 193 T CB 1.301 70.117 68.868 -0.087 0.000 1.058 193 T HN 0.179 nan 8.240 nan 0.000 0.529 194 V N 1.216 121.126 119.914 -0.006 0.000 2.278 194 V HA -0.231 3.887 4.120 -0.004 0.000 0.251 194 V C 2.695 178.789 176.094 0.000 0.000 1.062 194 V CA 2.657 64.968 62.300 0.019 0.000 1.038 194 V CB -1.030 30.835 31.823 0.071 0.000 0.646 194 V HN 0.929 nan 8.190 nan 0.000 0.447 195 M N 0.128 119.720 119.600 -0.013 0.000 2.065 195 M HA -0.203 4.275 4.480 -0.004 0.000 0.259 195 M C 1.906 178.187 176.300 -0.031 0.000 1.071 195 M CA 2.063 57.351 55.300 -0.019 0.000 1.109 195 M CB -0.850 31.731 32.600 -0.032 0.000 1.313 195 M HN 0.391 nan 8.290 nan 0.000 0.408 196 D N -0.103 120.265 120.400 -0.053 0.000 2.154 196 D HA -0.240 4.398 4.640 -0.004 0.000 0.190 196 D C 1.843 178.111 176.300 -0.053 0.000 1.003 196 D CA 2.092 56.052 54.000 -0.067 0.000 0.849 196 D CB -0.452 40.288 40.800 -0.100 0.000 0.942 196 D HN 0.532 nan 8.370 nan 0.000 0.446 197 A N 1.041 123.833 122.820 -0.046 0.000 1.940 197 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 197 A C 2.282 179.856 177.584 -0.016 0.000 1.176 197 A CA 0.933 52.950 52.037 -0.033 0.000 0.631 197 A CB -0.397 18.589 19.000 -0.022 0.000 0.814 197 A HN 0.155 nan 8.150 nan 0.000 0.446 198 I N 0.385 120.950 120.570 -0.008 0.000 2.193 198 I HA -0.202 3.966 4.170 -0.004 0.000 0.240 198 I C 2.147 178.259 176.117 -0.007 0.000 1.084 198 I CA 1.223 62.523 61.300 0.001 0.000 1.365 198 I CB -1.664 36.346 38.000 0.017 0.000 1.064 198 I HN 0.427 nan 8.210 nan 0.000 0.410 199 N N 1.256 119.948 118.700 -0.013 0.000 2.043 199 N HA -0.179 4.559 4.740 -0.004 0.000 0.193 199 N C 1.912 177.408 175.510 -0.024 0.000 1.037 199 N CA 1.731 54.769 53.050 -0.019 0.000 0.851 199 N CB -0.069 38.403 38.487 -0.025 0.000 1.027 199 N HN 0.317 nan 8.380 nan 0.000 0.422 200 A N 1.244 124.046 122.820 -0.030 0.000 1.997 200 A HA -0.107 4.211 4.320 -0.004 0.000 0.221 200 A C 2.175 179.746 177.584 -0.021 0.000 1.172 200 A CA 1.962 53.979 52.037 -0.033 0.000 0.645 200 A CB -0.569 18.405 19.000 -0.044 0.000 0.813 200 A HN 0.397 nan 8.150 nan 0.000 0.454 201 A N -2.301 120.510 122.820 -0.015 0.000 2.238 201 A HA 0.422 4.739 4.320 -0.004 0.000 0.208 201 A C 1.750 179.328 177.584 -0.009 0.000 1.177 201 A CA 1.170 53.203 52.037 -0.007 0.000 0.804 201 A CB -0.785 18.216 19.000 0.001 0.000 0.823 201 A HN 1.939 nan 8.150 nan 0.000 0.482 202 G N -2.623 106.169 108.800 -0.014 0.000 2.159 202 G HA2 0.290 4.248 3.960 -0.004 0.000 0.227 202 G HA3 0.290 4.248 3.960 -0.004 0.000 0.227 202 G C 1.292 176.179 174.900 -0.021 0.000 0.986 202 G CA 0.340 45.430 45.100 -0.017 0.000 0.651 202 G HN 2.392 nan 8.290 nan 0.000 0.523 203 G N -1.391 107.398 108.800 -0.019 0.000 2.757 203 G HA2 0.143 4.101 3.960 -0.004 0.000 0.638 203 G HA3 0.143 4.101 3.960 -0.004 0.000 0.638 203 G C -0.167 174.715 174.900 -0.030 0.000 1.344 203 G CA -0.304 44.783 45.100 -0.023 0.000 0.855 203 G HN 1.258 nan 8.290 nan 0.000 0.537 204 L N 0.713 121.910 121.223 -0.044 0.000 2.371 204 L HA 0.620 4.958 4.340 -0.004 0.000 0.272 204 L C 1.438 178.259 176.870 -0.081 0.000 1.124 204 L CA -0.207 54.597 54.840 -0.060 0.000 0.816 204 L CB 1.069 43.083 42.059 -0.074 0.000 1.129 204 L HN 1.207 nan 8.230 nan 0.000 0.448 205 A N 2.371 125.147 122.820 -0.073 0.000 2.429 205 A HA 0.396 4.714 4.320 -0.004 0.000 0.242 205 A C 1.306 178.828 177.584 -0.103 0.000 1.088 205 A CA 0.505 52.498 52.037 -0.073 0.000 0.784 205 A CB 0.191 19.155 19.000 -0.058 0.000 1.038 205 A HN 0.973 nan 8.150 nan 0.000 0.501 206 A N 0.880 123.643 122.820 -0.095 0.000 1.849 206 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 206 A C 1.154 178.658 177.584 -0.133 0.000 1.202 206 A CA 1.939 53.907 52.037 -0.116 0.000 0.629 206 A CB -0.803 18.145 19.000 -0.087 0.000 0.834 206 A HN 0.972 nan 8.150 nan 0.000 0.447 207 D N -0.056 120.286 120.400 -0.097 0.000 3.057 207 D HA 0.479 5.117 4.640 -0.004 0.000 0.246 207 D C -0.164 176.089 176.300 -0.079 0.000 1.238 207 D CA 0.323 54.270 54.000 -0.087 0.000 0.949 207 D CB -0.446 40.318 40.800 -0.061 0.000 1.086 207 D HN 0.388 nan 8.370 nan 0.000 0.487 208 A N 0.622 123.380 122.820 -0.102 0.000 2.292 208 A HA 0.345 4.663 4.320 -0.004 0.000 0.319 208 A C -0.089 177.492 177.584 -0.006 0.000 1.206 208 A CA -0.867 51.127 52.037 -0.072 0.000 0.835 208 A CB 0.832 19.785 19.000 -0.079 0.000 1.164 208 A HN 0.179 nan 8.150 nan 0.000 0.505 209 D N 3.728 124.145 120.400 0.030 0.000 2.545 209 D HA 0.038 4.676 4.640 -0.004 0.000 0.227 209 D C 0.993 177.424 176.300 0.220 0.000 1.150 209 D CA -0.463 53.608 54.000 0.118 0.000 1.046 209 D CB -0.043 40.786 40.800 0.049 0.000 1.098 209 D HN 0.586 nan 8.370 nan 0.000 0.502 210 W N 3.183 124.456 121.300 -0.045 0.000 2.825 210 W HA 0.047 4.704 4.660 -0.004 0.000 0.243 210 W C 0.628 177.154 176.519 0.012 0.000 1.293 210 W CA -0.215 57.117 57.345 -0.020 0.000 1.403 210 W CB -0.917 28.543 29.460 -0.000 0.000 1.134 210 W HN 0.251 nan 8.180 nan 0.000 0.666 211 R N 0.764 121.215 120.500 -0.081 0.000 2.310 211 R HA 0.066 4.404 4.340 -0.004 0.000 0.202 211 R C 0.515 176.774 176.300 -0.069 0.000 0.933 211 R CA 0.442 56.412 56.100 -0.215 0.000 1.054 211 R CB -0.178 29.979 30.300 -0.239 0.000 0.985 211 R HN 0.072 nan 8.270 nan 0.000 0.489 212 N N 0.339 119.038 118.700 -0.001 0.000 2.466 212 N HA 0.088 4.826 4.740 -0.004 0.000 0.272 212 N C -0.740 174.794 175.510 0.039 0.000 1.455 212 N CA -0.024 53.038 53.050 0.021 0.000 0.875 212 N CB 1.549 40.056 38.487 0.033 0.000 1.372 212 N HN -0.134 nan 8.380 nan 0.000 0.492 213 V N 1.352 121.285 119.914 0.032 0.000 2.788 213 V HA 0.041 4.159 4.120 -0.004 0.000 0.307 213 V C 0.702 176.834 176.094 0.064 0.000 1.069 213 V CA 0.122 62.441 62.300 0.032 0.000 1.173 213 V CB 1.271 33.116 31.823 0.036 0.000 0.925 213 V HN -0.084 nan 8.190 nan 0.000 0.492 214 V N 5.917 125.897 119.914 0.110 0.000 2.350 214 V HA 0.348 4.466 4.120 -0.004 0.000 0.285 214 V C -0.356 175.813 176.094 0.126 0.000 1.014 214 V CA -0.435 61.951 62.300 0.142 0.000 0.831 214 V CB 1.358 33.329 31.823 0.247 0.000 1.000 214 V HN 0.663 nan 8.190 nan 0.000 0.433 215 L N 5.690 126.948 121.223 0.059 0.000 2.265 215 L HA 0.626 4.963 4.340 -0.004 0.000 0.289 215 L C 0.307 177.210 176.870 0.055 0.000 1.033 215 L CA 0.623 55.488 54.840 0.043 0.000 0.814 215 L CB 1.509 43.538 42.059 -0.049 0.000 1.203 215 L HN 0.649 nan 8.230 nan 0.000 0.423 216 T N 4.266 118.876 114.554 0.092 0.000 2.753 216 T HA 0.361 4.709 4.350 -0.004 0.000 0.297 216 T C -0.997 173.786 174.700 0.138 0.000 0.981 216 T CA -0.056 62.096 62.100 0.087 0.000 0.956 216 T CB -0.048 68.862 68.868 0.069 0.000 0.936 216 T HN 0.638 nan 8.240 nan 0.000 0.463 217 H N 2.879 121.952 119.070 0.005 0.000 2.782 217 H HA 0.352 4.906 4.556 -0.004 0.000 0.347 217 H C 0.030 175.344 175.328 -0.024 0.000 1.038 217 H CA -0.615 55.436 56.048 0.004 0.000 1.255 217 H CB 0.459 30.236 29.762 0.025 0.000 1.623 217 H HN 0.746 nan 8.280 nan 0.000 0.525 218 N N 3.783 122.159 118.700 -0.539 0.000 2.696 218 N HA -0.189 4.549 4.740 -0.004 0.000 0.256 218 N C 0.313 175.700 175.510 -0.205 0.000 1.031 218 N CA 0.504 53.293 53.050 -0.436 0.000 0.730 218 N CB -0.754 37.376 38.487 -0.595 0.000 0.894 218 N HN 1.170 nan 8.380 nan 0.000 0.544 219 G N 0.676 109.403 108.800 -0.121 0.000 2.412 219 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.297 219 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.297 219 G C -0.151 174.718 174.900 -0.052 0.000 0.965 219 G CA 1.284 46.343 45.100 -0.068 0.000 1.134 219 G HN 0.639 nan 8.290 nan 0.000 0.511 220 K N 0.066 120.444 120.400 -0.036 0.000 2.553 220 K HA 0.297 4.615 4.320 -0.004 0.000 0.250 220 K C -0.612 175.994 176.600 0.009 0.000 0.953 220 K CA -1.021 55.258 56.287 -0.014 0.000 0.800 220 K CB 1.289 33.779 32.500 -0.016 0.000 1.243 220 K HN 0.035 nan 8.250 nan 0.000 0.435 221 D N 1.923 122.329 120.400 0.009 0.000 2.478 221 D HA 0.055 4.693 4.640 -0.004 0.000 0.234 221 D C -0.679 175.627 176.300 0.011 0.000 1.154 221 D CA 0.996 55.005 54.000 0.016 0.000 0.874 221 D CB 1.063 41.873 40.800 0.016 0.000 1.198 221 D HN 0.453 nan 8.370 nan 0.000 0.455 222 T N 1.590 116.147 114.554 0.006 0.000 3.483 222 T HA 0.155 4.503 4.350 -0.004 0.000 0.329 222 T C -0.217 174.477 174.700 -0.011 0.000 1.014 222 T CA -0.826 61.261 62.100 -0.022 0.000 1.056 222 T CB 1.669 70.478 68.868 -0.098 0.000 1.090 222 T HN 0.169 nan 8.240 nan 0.000 0.460 223 K N 3.007 123.412 120.400 0.009 0.000 2.295 223 K HA 0.614 4.932 4.320 -0.004 0.000 0.270 223 K C -0.899 175.717 176.600 0.026 0.000 1.011 223 K CA -0.199 56.102 56.287 0.022 0.000 0.953 223 K CB 0.349 32.863 32.500 0.023 0.000 0.956 223 K HN 0.569 nan 8.250 nan 0.000 0.477 224 I N 2.355 122.943 120.570 0.030 0.000 2.571 224 I HA 0.109 4.277 4.170 -0.004 0.000 0.289 224 I C -1.054 175.068 176.117 0.008 0.000 1.115 224 I CA -0.631 60.695 61.300 0.044 0.000 1.045 224 I CB 2.207 40.247 38.000 0.067 0.000 1.238 224 I HN 0.550 nan 8.210 nan 0.000 0.424 225 S N 6.525 122.213 115.700 -0.020 0.000 2.415 225 S HA 0.413 4.881 4.470 -0.004 0.000 0.313 225 S C 0.970 175.495 174.600 -0.127 0.000 1.067 225 S CA -0.582 57.563 58.200 -0.092 0.000 1.099 225 S CB 0.372 63.522 63.200 -0.084 0.000 0.991 225 S HN 0.603 nan 8.310 nan 0.000 0.491 226 L N 4.578 125.732 121.223 -0.115 0.000 2.465 226 L HA -0.004 4.334 4.340 -0.004 0.000 0.224 226 L C 1.992 178.702 176.870 -0.265 0.000 1.145 226 L CA 0.721 55.535 54.840 -0.045 0.000 0.834 226 L CB -0.584 41.588 42.059 0.188 0.000 0.944 226 L HN 0.768 nan 8.230 nan 0.000 0.451 227 Y N 1.407 121.136 120.300 -0.951 0.000 2.089 227 Y HA -0.283 4.265 4.550 -0.003 0.000 0.282 227 Y C 2.538 178.146 175.900 -0.487 0.000 1.139 227 Y CA 1.440 58.788 58.100 -1.252 0.000 1.123 227 Y CB -0.441 37.216 38.460 -1.337 0.000 0.980 227 Y HN 0.060 nan 8.280 nan 0.000 0.493 228 A N 0.777 123.252 122.820 -0.575 0.000 1.908 228 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 228 A C 2.459 179.839 177.584 -0.341 0.000 1.181 228 A CA 1.802 53.542 52.037 -0.495 0.000 0.627 228 A CB -1.228 17.640 19.000 -0.220 0.000 0.818 228 A HN 0.650 nan 8.150 nan 0.000 0.445 229 L N -1.318 119.767 121.223 -0.230 0.000 1.961 229 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 229 L C 2.827 179.624 176.870 -0.120 0.000 1.075 229 L CA 1.869 56.627 54.840 -0.138 0.000 0.749 229 L CB -0.249 41.767 42.059 -0.072 0.000 0.890 229 L HN 0.423 nan 8.230 nan 0.000 0.433 230 M N -1.295 118.261 119.600 -0.073 0.000 2.156 230 M HA -0.208 4.270 4.480 -0.004 0.000 0.264 230 M C 2.170 178.462 176.300 -0.013 0.000 1.067 230 M CA 1.615 56.920 55.300 0.008 0.000 1.131 230 M CB -0.135 32.550 32.600 0.140 0.000 1.368 230 M HN 0.313 nan 8.290 nan 0.000 0.416 231 Q N 0.007 119.756 119.800 -0.085 0.000 2.297 231 Q HA -0.053 4.285 4.340 -0.004 0.000 0.203 231 Q C 1.530 177.402 176.000 -0.214 0.000 0.931 231 Q CA 0.795 56.543 55.803 -0.091 0.000 0.885 231 Q CB 0.503 29.235 28.738 -0.011 0.000 0.991 231 Q HN 0.123 nan 8.270 nan 0.000 0.498 232 K N -1.156 119.028 120.400 -0.361 0.000 2.348 232 K HA 0.267 4.585 4.320 -0.004 0.000 0.194 232 K C 0.977 177.465 176.600 -0.187 0.000 1.052 232 K CA 0.864 56.963 56.287 -0.313 0.000 1.004 232 K CB 0.934 33.157 32.500 -0.463 0.000 0.873 232 K HN 0.296 nan 8.250 nan 0.000 0.523 233 G N 2.339 111.040 108.800 -0.165 0.000 2.141 233 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.231 233 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.231 233 G C -0.482 174.354 174.900 -0.107 0.000 0.984 233 G CA 0.128 45.161 45.100 -0.111 0.000 0.660 233 G HN 0.288 nan 8.290 nan 0.000 0.525 234 D N 0.878 121.200 120.400 -0.130 0.000 2.383 234 D HA 0.358 4.996 4.640 -0.004 0.000 0.245 234 D C 1.806 178.044 176.300 -0.102 0.000 1.263 234 D CA -0.417 53.517 54.000 -0.111 0.000 0.936 234 D CB -0.130 40.599 40.800 -0.119 0.000 1.053 234 D HN 0.272 nan 8.370 nan 0.000 0.507 235 L N 2.598 123.765 121.223 -0.093 0.000 2.610 235 L HA -0.018 4.320 4.340 -0.004 0.000 0.232 235 L C 1.980 178.772 176.870 -0.130 0.000 1.149 235 L CA 0.224 55.003 54.840 -0.101 0.000 0.872 235 L CB -0.300 41.707 42.059 -0.086 0.000 0.992 235 L HN 0.307 nan 8.230 nan 0.000 0.447 236 T N -0.707 113.777 114.554 -0.117 0.000 2.881 236 T HA -0.144 4.204 4.350 -0.004 0.000 0.270 236 T C 1.886 176.479 174.700 -0.179 0.000 1.068 236 T CA 1.055 63.077 62.100 -0.130 0.000 1.131 236 T CB -0.041 68.782 68.868 -0.076 0.000 0.871 236 T HN 0.329 nan 8.240 nan 0.000 0.479 237 Q N 0.818 120.543 119.800 -0.126 0.000 2.378 237 Q HA 0.150 4.488 4.340 -0.004 0.000 0.205 237 Q C 0.906 176.854 176.000 -0.087 0.000 0.954 237 Q CA 0.272 56.041 55.803 -0.057 0.000 0.901 237 Q CB -0.341 28.377 28.738 -0.034 0.000 0.981 237 Q HN 0.368 nan 8.270 nan 0.000 0.483 238 N N 0.835 119.419 118.700 -0.193 0.000 2.530 238 N HA 0.091 4.829 4.740 -0.004 0.000 0.277 238 N C -1.251 174.036 175.510 -0.372 0.000 1.168 238 N CA 0.135 53.093 53.050 -0.153 0.000 0.979 238 N CB 0.476 38.899 38.487 -0.108 0.000 1.141 238 N HN 0.004 nan 8.380 nan 0.000 0.459 239 H N 0.253 119.304 119.070 -0.033 0.000 2.961 239 H HA 0.412 4.966 4.556 -0.004 0.000 0.371 239 H C -0.877 174.410 175.328 -0.068 0.000 1.190 239 H CA -0.808 55.221 56.048 -0.033 0.000 1.138 239 H CB 1.300 31.052 29.762 -0.018 0.000 1.816 239 H HN 0.351 nan 8.280 nan 0.000 0.551 240 L N 2.334 123.581 121.223 0.040 0.000 2.397 240 L HA 0.329 4.667 4.340 -0.004 0.000 0.271 240 L C -1.117 175.616 176.870 -0.229 0.000 1.148 240 L CA 0.057 54.822 54.840 -0.126 0.000 0.825 240 L CB 0.158 42.118 42.059 -0.165 0.000 1.117 240 L HN 0.473 nan 8.230 nan 0.000 0.456 241 L N 5.128 126.172 121.223 -0.299 0.000 2.331 241 L HA 0.496 4.834 4.340 -0.004 0.000 0.275 241 L C -1.094 175.529 176.870 -0.412 0.000 1.022 241 L CA -0.667 54.032 54.840 -0.235 0.000 0.812 241 L CB 1.264 43.269 42.059 -0.091 0.000 1.257 241 L HN 0.505 nan 8.230 nan 0.000 0.435 242 Y N -0.722 119.583 120.300 0.008 0.000 2.602 242 Y HA 0.325 4.873 4.550 -0.004 0.000 0.342 242 Y C 0.263 176.200 175.900 0.061 0.000 1.029 242 Y CA -1.076 57.063 58.100 0.066 0.000 1.080 242 Y CB 1.180 39.678 38.460 0.063 0.000 1.284 242 Y HN 0.510 nan 8.280 nan 0.000 0.485 243 H N 0.242 119.448 119.070 0.227 0.000 2.928 243 H HA 0.308 4.862 4.556 -0.003 0.000 0.338 243 H C 0.876 176.294 175.328 0.149 0.000 1.047 243 H CA 0.936 57.059 56.048 0.125 0.000 1.435 243 H CB 0.570 30.393 29.762 0.102 0.000 1.428 243 H HN 0.901 nan 8.280 nan 0.000 0.590 244 G N 3.191 112.047 108.800 0.092 0.000 2.254 244 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.225 244 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.225 244 G C -0.171 174.850 174.900 0.201 0.000 1.003 244 G CA 0.089 45.285 45.100 0.159 0.000 0.622 244 G HN 0.723 nan 8.290 nan 0.000 0.507 245 D N 0.936 121.430 120.400 0.156 0.000 2.571 245 D HA 0.332 4.969 4.640 -0.004 0.000 0.231 245 D C 0.794 177.222 176.300 0.214 0.000 1.133 245 D CA 0.754 54.864 54.000 0.184 0.000 0.862 245 D CB 0.469 41.362 40.800 0.155 0.000 1.179 245 D HN 0.470 nan 8.370 nan 0.000 0.474 246 I N 2.346 123.043 120.570 0.212 0.000 2.378 246 I HA 0.192 4.360 4.170 -0.004 0.000 0.291 246 I C -0.525 175.703 176.117 0.185 0.000 0.992 246 I CA -0.994 60.447 61.300 0.234 0.000 1.154 246 I CB 1.551 39.665 38.000 0.190 0.000 1.315 246 I HN 0.048 nan 8.210 nan 0.000 0.448 247 L N 7.934 129.270 121.223 0.189 0.000 2.324 247 L HA 0.465 4.803 4.340 -0.004 0.000 0.274 247 L C -1.254 175.741 176.870 0.209 0.000 1.012 247 L CA -0.252 54.682 54.840 0.157 0.000 0.859 247 L CB 0.706 42.824 42.059 0.099 0.000 1.224 247 L HN 0.371 nan 8.230 nan 0.000 0.429 248 F N 5.811 125.796 119.950 0.059 0.000 2.427 248 F HA 0.631 5.155 4.527 -0.004 0.000 0.346 248 F C -0.568 175.265 175.800 0.054 0.000 1.120 248 F CA -0.787 57.246 58.000 0.055 0.000 1.033 248 F CB 0.965 39.994 39.000 0.048 0.000 1.126 248 F HN 0.308 nan 8.300 nan 0.000 0.462 249 I N 8.923 129.050 120.570 -0.738 0.000 2.307 249 I HA 0.350 4.518 4.170 -0.004 0.000 0.289 249 I C -2.262 173.263 176.117 -0.986 0.000 1.021 249 I CA -2.371 58.565 61.300 -0.606 0.000 1.224 249 I CB 0.874 38.715 38.000 -0.265 0.000 1.376 249 I HN 0.432 nan 8.210 nan 0.000 0.470 250 P HA 0.225 nan 4.420 nan 0.000 0.275 250 P C -0.505 176.710 177.300 -0.141 0.000 1.228 250 P CA -0.494 62.403 63.100 -0.338 0.000 0.786 250 P CB 0.711 32.403 31.700 -0.013 0.000 0.927 251 S N 1.188 116.868 115.700 -0.033 0.000 2.645 251 S HA 0.135 4.602 4.470 -0.004 0.000 0.266 251 S C 1.088 175.687 174.600 -0.002 0.000 1.258 251 S CA -0.510 57.681 58.200 -0.015 0.000 0.990 251 S CB 0.091 63.299 63.200 0.013 0.000 0.967 251 S HN 0.503 nan 8.310 nan 0.000 0.556 252 N N 0.184 118.873 118.700 -0.018 0.000 2.571 252 N HA -0.080 4.657 4.740 -0.004 0.000 0.189 252 N C 0.268 175.754 175.510 -0.040 0.000 1.154 252 N CA 0.600 53.632 53.050 -0.031 0.000 0.907 252 N CB -0.700 37.760 38.487 -0.045 0.000 0.977 252 N HN 0.567 nan 8.380 nan 0.000 0.449 253 D N 1.129 121.523 120.400 -0.009 0.000 2.190 253 D HA -0.172 4.466 4.640 -0.004 0.000 0.200 253 D C 0.417 176.713 176.300 -0.006 0.000 0.992 253 D CA 1.432 55.435 54.000 0.005 0.000 0.854 253 D CB -0.222 40.605 40.800 0.045 0.000 0.936 253 D HN 0.650 nan 8.370 nan 0.000 0.462 254 D N -0.702 119.696 120.400 -0.003 0.000 2.388 254 D HA -0.001 4.637 4.640 -0.004 0.000 0.221 254 D C 0.445 176.632 176.300 -0.188 0.000 1.133 254 D CA -0.105 53.885 54.000 -0.018 0.000 0.831 254 D CB -0.567 40.299 40.800 0.111 0.000 0.962 254 D HN 0.179 nan 8.370 nan 0.000 0.502 255 L N 0.636 121.739 121.223 -0.200 0.000 2.923 255 L HA 0.259 4.596 4.340 -0.004 0.000 0.231 255 L C 0.162 176.820 176.870 -0.354 0.000 1.300 255 L CA -0.434 54.260 54.840 -0.244 0.000 1.184 255 L CB 0.049 42.028 42.059 -0.133 0.000 1.511 255 L HN -0.215 nan 8.230 nan 0.000 0.448 256 K N 1.380 121.412 120.400 -0.614 0.000 2.174 256 K HA 0.585 4.903 4.320 -0.004 0.000 0.275 256 K C -0.507 175.652 176.600 -0.735 0.000 1.015 256 K CA -0.464 55.400 56.287 -0.705 0.000 0.933 256 K CB 2.894 34.894 32.500 -0.834 0.000 1.025 256 K HN -0.040 nan 8.250 nan 0.000 0.463 257 V N 4.247 123.734 119.914 -0.711 0.000 2.612 257 V HA 0.347 4.465 4.120 -0.004 0.000 0.301 257 V C -1.146 174.647 176.094 -0.501 0.000 1.059 257 V CA -0.907 61.089 62.300 -0.506 0.000 0.886 257 V CB 1.115 32.807 31.823 -0.219 0.000 1.007 257 V HN 0.501 nan 8.190 nan 0.000 0.426 258 F N 3.728 123.718 119.950 0.067 0.000 2.404 258 F HA 0.603 5.127 4.527 -0.004 0.000 0.354 258 F C 0.185 176.043 175.800 0.096 0.000 1.122 258 F CA -0.950 57.100 58.000 0.084 0.000 1.080 258 F CB 1.643 40.707 39.000 0.107 0.000 1.131 258 F HN 0.165 nan 8.300 nan 0.000 0.471 259 V N 5.646 125.697 119.914 0.227 0.000 2.311 259 V HA 0.432 4.550 4.120 -0.004 0.000 0.275 259 V C 0.033 176.228 176.094 0.168 0.000 1.022 259 V CA -0.445 61.957 62.300 0.169 0.000 0.830 259 V CB 0.760 32.639 31.823 0.094 0.000 1.012 259 V HN 0.773 nan 8.190 nan 0.000 0.452 260 M N 3.091 122.814 119.600 0.206 0.000 2.716 260 M HA 0.885 5.362 4.480 -0.004 0.000 0.307 260 M C 0.643 176.990 176.300 0.079 0.000 1.223 260 M CA -0.093 55.330 55.300 0.205 0.000 0.871 260 M CB 2.419 35.203 32.600 0.305 0.000 1.739 260 M HN 0.817 nan 8.290 nan 0.000 0.475 261 G N 1.071 109.871 108.800 0.000 0.000 2.378 261 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.198 261 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.198 261 G C -1.083 173.710 174.900 -0.178 0.000 1.223 261 G CA -0.714 44.190 45.100 -0.327 0.000 1.088 261 G HN 0.694 nan 8.290 nan 0.000 0.530 262 E N 0.671 120.735 120.200 -0.226 0.000 1.842 262 E HA 0.458 4.806 4.350 -0.004 0.000 0.278 262 E C 0.449 177.001 176.600 -0.081 0.000 1.171 262 E CA 0.404 56.740 56.400 -0.108 0.000 1.127 262 E CB -0.079 29.568 29.700 -0.088 0.000 1.100 262 E HN 1.419 nan 8.360 nan 0.000 0.456 263 V N -0.001 119.882 119.914 -0.051 0.000 3.007 263 V HA 0.661 4.779 4.120 -0.004 0.000 0.311 263 V C 1.492 177.579 176.094 -0.012 0.000 1.120 263 V CA -0.449 61.833 62.300 -0.030 0.000 0.980 263 V CB 1.402 33.212 31.823 -0.022 0.000 1.033 263 V HN 0.327 nan 8.190 nan 0.000 0.429 264 G N 0.892 109.688 108.800 -0.008 0.000 2.596 264 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.223 264 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.223 264 G C 0.601 175.504 174.900 0.004 0.000 1.120 264 G CA 1.754 46.853 45.100 -0.002 0.000 0.752 264 G HN 1.047 nan 8.290 nan 0.000 0.596 265 K N -0.420 119.986 120.400 0.009 0.000 2.635 265 K HA 0.223 4.541 4.320 -0.004 0.000 0.266 265 K C -0.869 175.748 176.600 0.028 0.000 1.033 265 K CA -0.414 55.884 56.287 0.018 0.000 0.919 265 K CB 0.892 33.402 32.500 0.017 0.000 1.289 265 K HN 0.157 nan 8.250 nan 0.000 0.463 266 Q N 2.010 121.833 119.800 0.038 0.000 2.289 266 Q HA 0.239 4.577 4.340 -0.004 0.000 0.273 266 Q C -0.794 175.248 176.000 0.070 0.000 1.029 266 Q CA 0.358 56.197 55.803 0.060 0.000 0.896 266 Q CB 1.193 29.973 28.738 0.069 0.000 1.182 266 Q HN 0.545 nan 8.270 nan 0.000 0.385 267 S N 1.079 116.832 115.700 0.088 0.000 2.579 267 S HA 0.443 4.911 4.470 -0.004 0.000 0.272 267 S C -0.810 173.868 174.600 0.129 0.000 1.141 267 S CA -0.909 57.343 58.200 0.088 0.000 0.843 267 S CB 2.071 65.302 63.200 0.052 0.000 1.122 267 S HN 0.460 nan 8.310 nan 0.000 0.468 268 T N 2.167 116.798 114.554 0.129 0.000 2.875 268 T HA 0.667 5.015 4.350 -0.004 0.000 0.284 268 T C -0.551 174.143 174.700 -0.011 0.000 0.995 268 T CA -0.422 61.751 62.100 0.121 0.000 1.060 268 T CB 0.206 69.202 68.868 0.213 0.000 0.967 268 T HN 0.341 nan 8.240 nan 0.000 0.476 269 L N 2.108 123.254 121.223 -0.129 0.000 2.309 269 L HA 0.641 4.979 4.340 -0.004 0.000 0.261 269 L C -0.228 176.530 176.870 -0.186 0.000 1.021 269 L CA -1.133 53.632 54.840 -0.126 0.000 0.823 269 L CB 2.302 44.300 42.059 -0.101 0.000 1.366 269 L HN 0.405 nan 8.230 nan 0.000 0.423 270 K N 1.525 121.845 120.400 -0.132 0.000 2.375 270 K HA 0.614 4.932 4.320 -0.004 0.000 0.249 270 K C -1.083 175.451 176.600 -0.110 0.000 0.942 270 K CA -0.741 55.463 56.287 -0.139 0.000 0.806 270 K CB 2.688 35.128 32.500 -0.100 0.000 1.227 270 K HN 0.475 nan 8.250 nan 0.000 0.430 271 M N 2.054 121.587 119.600 -0.113 0.000 2.255 271 M HA 0.085 4.563 4.480 -0.004 0.000 0.336 271 M C 0.227 176.491 176.300 -0.059 0.000 1.135 271 M CA -0.322 54.928 55.300 -0.083 0.000 1.145 271 M CB 0.374 32.924 32.600 -0.084 0.000 1.473 271 M HN 0.665 nan 8.290 nan 0.000 0.462 272 D N 1.134 121.506 120.400 -0.048 0.000 2.507 272 D HA 0.223 4.861 4.640 -0.004 0.000 0.280 272 D C 0.640 176.933 176.300 -0.011 0.000 1.219 272 D CA -0.442 53.529 54.000 -0.048 0.000 1.085 272 D CB 0.465 41.232 40.800 -0.056 0.000 1.134 272 D HN 0.450 nan 8.370 nan 0.000 0.583 273 R N -0.934 119.540 120.500 -0.044 0.000 2.193 273 R HA -0.049 4.288 4.340 -0.004 0.000 0.229 273 R C 2.001 178.450 176.300 0.250 0.000 1.110 273 R CA 1.394 57.521 56.100 0.046 0.000 0.988 273 R CB -0.242 29.810 30.300 -0.412 0.000 0.871 273 R HN 0.594 nan 8.270 nan 0.000 0.458 274 S N -0.976 114.772 115.700 0.079 0.000 2.522 274 S HA 0.167 4.635 4.470 -0.004 0.000 0.227 274 S C 1.144 175.719 174.600 -0.042 0.000 0.986 274 S CA 0.213 58.432 58.200 0.031 0.000 0.929 274 S CB 0.216 63.421 63.200 0.008 0.000 0.769 274 S HN 0.527 nan 8.310 nan 0.000 0.529 275 G N 0.913 109.696 108.800 -0.028 0.000 2.475 275 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.223 275 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.223 275 G C -0.614 174.248 174.900 -0.063 0.000 1.201 275 G CA -0.159 44.899 45.100 -0.069 0.000 0.962 275 G HN 0.927 nan 8.290 nan 0.000 0.586 276 M N 0.715 120.270 119.600 -0.075 0.000 2.373 276 M HA 0.555 5.033 4.480 -0.004 0.000 0.290 276 M C -0.191 176.079 176.300 -0.049 0.000 1.143 276 M CA 0.064 55.331 55.300 -0.056 0.000 0.949 276 M CB 2.038 34.603 32.600 -0.057 0.000 1.756 276 M HN 1.416 nan 8.290 nan 0.000 0.494 277 T N 0.956 115.498 114.554 -0.019 0.000 2.945 277 T HA 0.402 4.750 4.350 -0.004 0.000 0.286 277 T C 0.680 175.418 174.700 0.064 0.000 1.025 277 T CA -0.995 61.115 62.100 0.016 0.000 1.039 277 T CB 1.525 70.403 68.868 0.016 0.000 1.068 277 T HN 0.682 nan 8.240 nan 0.000 0.497 278 L N 1.762 123.073 121.223 0.147 0.000 2.021 278 L HA -0.084 4.254 4.340 -0.004 0.000 0.215 278 L C 2.739 179.640 176.870 0.051 0.000 1.074 278 L CA 2.652 57.568 54.840 0.127 0.000 0.760 278 L CB -1.635 40.496 42.059 0.120 0.000 0.889 278 L HN 0.966 nan 8.230 nan 0.000 0.433 279 A N -0.849 121.993 122.820 0.038 0.000 1.873 279 A HA -0.336 3.982 4.320 -0.004 0.000 0.218 279 A C 2.334 179.924 177.584 0.010 0.000 1.193 279 A CA 2.111 54.157 52.037 0.015 0.000 0.629 279 A CB -0.912 18.095 19.000 0.012 0.000 0.826 279 A HN 0.646 nan 8.150 nan 0.000 0.447 280 E N -0.271 119.935 120.200 0.010 0.000 2.085 280 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 280 E C 2.114 178.714 176.600 0.001 0.000 0.994 280 E CA 1.222 57.623 56.400 0.000 0.000 0.801 280 E CB -0.313 29.382 29.700 -0.007 0.000 0.743 280 E HN 0.544 nan 8.360 nan 0.000 0.453 281 A N 1.037 123.863 122.820 0.010 0.000 1.883 281 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 281 A C 2.217 179.809 177.584 0.014 0.000 1.186 281 A CA 1.552 53.597 52.037 0.014 0.000 0.624 281 A CB -0.751 18.270 19.000 0.035 0.000 0.822 281 A HN 0.330 nan 8.150 nan 0.000 0.444 282 L N -0.904 120.326 121.223 0.012 0.000 2.027 282 L HA -0.101 4.237 4.340 -0.004 0.000 0.206 282 L C 2.876 179.746 176.870 -0.000 0.000 1.074 282 L CA 1.182 56.024 54.840 0.004 0.000 0.745 282 L CB -0.964 41.093 42.059 -0.004 0.000 0.898 282 L HN 0.483 nan 8.230 nan 0.000 0.433 283 G N -0.235 108.564 108.800 -0.002 0.000 2.432 283 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.219 283 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.219 283 G C 1.328 176.226 174.900 -0.003 0.000 1.135 283 G CA 0.721 45.819 45.100 -0.004 0.000 0.767 283 G HN 0.325 nan 8.290 nan 0.000 0.550 284 N N 1.025 119.723 118.700 -0.003 0.000 2.331 284 N HA 0.031 4.768 4.740 -0.004 0.000 0.180 284 N C 1.883 177.394 175.510 0.001 0.000 1.019 284 N CA 0.912 53.960 53.050 -0.004 0.000 0.881 284 N CB -0.218 38.264 38.487 -0.009 0.000 0.972 284 N HN 0.289 nan 8.380 nan 0.000 0.435 285 A N 0.379 123.202 122.820 0.006 0.000 2.359 285 A HA 0.153 4.471 4.320 -0.004 0.000 0.240 285 A C 0.102 177.689 177.584 0.005 0.000 1.306 285 A CA -0.121 51.922 52.037 0.011 0.000 0.898 285 A CB -0.593 18.418 19.000 0.017 0.000 0.956 285 A HN 0.284 nan 8.150 nan 0.000 0.497 286 E N -1.951 118.250 120.200 0.002 0.000 2.694 286 E HA -0.160 4.188 4.350 -0.004 0.000 0.272 286 E C 0.596 177.194 176.600 -0.003 0.000 1.040 286 E CA 0.547 56.947 56.400 -0.001 0.000 0.809 286 E CB -1.987 27.714 29.700 0.001 0.000 1.389 286 E HN 1.915 nan 8.360 nan 0.000 0.413 287 G N -0.324 108.473 108.800 -0.005 0.000 2.755 287 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.686 287 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.686 287 G C -0.041 174.851 174.900 -0.013 0.000 1.427 287 G CA -0.401 44.694 45.100 -0.009 0.000 0.873 287 G HN 0.272 nan 8.290 nan 0.000 0.580 288 I N 0.909 121.468 120.570 -0.019 0.000 2.668 288 I HA 0.137 4.305 4.170 -0.004 0.000 0.285 288 I C 1.517 177.620 176.117 -0.023 0.000 1.168 288 I CA 0.361 61.645 61.300 -0.027 0.000 1.424 288 I CB 0.990 38.971 38.000 -0.033 0.000 1.377 288 I HN 0.595 nan 8.210 nan 0.000 0.560 289 S N 5.954 121.640 115.700 -0.024 0.000 2.714 289 S HA -0.052 4.416 4.470 -0.004 0.000 0.318 289 S C 1.273 175.863 174.600 -0.017 0.000 1.219 289 S CA -0.375 57.814 58.200 -0.018 0.000 1.175 289 S CB 0.205 63.395 63.200 -0.018 0.000 0.961 289 S HN 0.511 nan 8.310 nan 0.000 0.518 290 Q N 3.531 123.323 119.800 -0.013 0.000 2.291 290 Q HA -0.092 4.246 4.340 -0.004 0.000 0.205 290 Q C 1.117 177.112 176.000 -0.009 0.000 0.970 290 Q CA 1.352 57.148 55.803 -0.012 0.000 0.876 290 Q CB -0.004 28.729 28.738 -0.009 0.000 0.935 290 Q HN 0.768 nan 8.270 nan 0.000 0.455 291 E N -1.146 119.050 120.200 -0.007 0.000 2.474 291 E HA 0.123 4.471 4.350 -0.004 0.000 0.194 291 E C 1.053 177.651 176.600 -0.003 0.000 1.041 291 E CA 0.333 56.730 56.400 -0.004 0.000 0.874 291 E CB 0.414 30.112 29.700 -0.003 0.000 0.914 291 E HN 0.240 nan 8.360 nan 0.000 0.498 292 M N -0.820 118.777 119.600 -0.005 0.000 2.151 292 M HA 0.131 4.609 4.480 -0.004 0.000 0.382 292 M C 0.020 176.318 176.300 -0.004 0.000 0.861 292 M CA -0.106 55.193 55.300 -0.002 0.000 1.088 292 M CB 1.140 33.740 32.600 -0.001 0.000 2.060 292 M HN -0.058 nan 8.290 nan 0.000 0.695 293 S N 0.424 116.118 115.700 -0.010 0.000 2.545 293 S HA 0.286 4.754 4.470 -0.004 0.000 0.275 293 S C -0.377 174.220 174.600 -0.005 0.000 1.299 293 S CA -0.536 57.655 58.200 -0.015 0.000 1.048 293 S CB 1.166 64.349 63.200 -0.028 0.000 0.938 293 S HN 0.138 nan 8.310 nan 0.000 0.496 294 D N 2.224 122.628 120.400 0.006 0.000 2.402 294 D HA 0.444 5.082 4.640 -0.004 0.000 0.235 294 D C 1.109 177.410 176.300 0.002 0.000 1.226 294 D CA -0.147 53.863 54.000 0.016 0.000 0.918 294 D CB 0.496 41.323 40.800 0.045 0.000 1.043 294 D HN 0.678 nan 8.370 nan 0.000 0.506 295 A N 2.677 125.488 122.820 -0.014 0.000 2.178 295 A HA -0.133 4.185 4.320 -0.004 0.000 0.218 295 A C 1.920 179.472 177.584 -0.053 0.000 1.157 295 A CA 1.569 53.586 52.037 -0.035 0.000 0.689 295 A CB -0.590 18.391 19.000 -0.031 0.000 0.787 295 A HN 0.576 nan 8.150 nan 0.000 0.465 296 T N -3.465 111.069 114.554 -0.033 0.000 3.194 296 T HA 0.324 4.672 4.350 -0.004 0.000 0.251 296 T C 0.745 175.394 174.700 -0.086 0.000 1.132 296 T CA 0.572 62.643 62.100 -0.047 0.000 1.028 296 T CB -0.091 68.773 68.868 -0.006 0.000 0.976 296 T HN 0.508 nan 8.240 nan 0.000 0.535 297 G N 1.270 110.016 108.800 -0.089 0.000 4.138 297 G HA2 0.597 4.555 3.960 -0.004 0.000 0.335 297 G HA3 0.597 4.555 3.960 -0.004 0.000 0.335 297 G C -0.642 174.100 174.900 -0.263 0.000 1.517 297 G CA -0.659 44.377 45.100 -0.107 0.000 0.960 297 G HN 0.548 nan 8.290 nan 0.000 0.493 298 I N 1.502 121.698 120.570 -0.622 0.000 2.382 298 I HA 0.498 4.666 4.170 -0.004 0.000 0.286 298 I C -0.987 174.777 176.117 -0.590 0.000 1.002 298 I CA -0.743 60.322 61.300 -0.392 0.000 1.135 298 I CB 1.552 39.412 38.000 -0.234 0.000 1.288 298 I HN 0.154 nan 8.210 nan 0.000 0.448 299 F N 5.285 125.292 119.950 0.095 0.000 2.551 299 F HA 0.576 5.098 4.527 -0.008 0.000 0.316 299 F C -0.198 175.684 175.800 0.137 0.000 1.089 299 F CA -1.063 57.010 58.000 0.122 0.000 0.915 299 F CB 1.949 41.054 39.000 0.175 0.000 1.186 299 F HN -0.062 nan 8.300 nan 0.000 0.456 300 V N 3.598 123.703 119.914 0.318 0.000 2.357 300 V HA 0.408 4.526 4.120 -0.004 0.000 0.284 300 V C -0.616 175.710 176.094 0.387 0.000 1.018 300 V CA -0.819 61.669 62.300 0.312 0.000 0.841 300 V CB 1.625 33.585 31.823 0.229 0.000 0.991 300 V HN 0.531 nan 8.190 nan 0.000 0.437 301 V N 6.036 126.138 119.914 0.313 0.000 2.318 301 V HA 0.473 4.591 4.120 -0.004 0.000 0.271 301 V C 0.248 176.498 176.094 0.260 0.000 1.030 301 V CA -0.540 61.910 62.300 0.251 0.000 0.844 301 V CB 0.974 32.897 31.823 0.167 0.000 1.015 301 V HN 0.856 nan 8.190 nan 0.000 0.460 302 R N 4.508 125.175 120.500 0.279 0.000 2.320 302 R HA 0.344 4.682 4.340 -0.004 0.000 0.319 302 R C 0.100 176.511 176.300 0.185 0.000 0.969 302 R CA -0.475 55.780 56.100 0.259 0.000 0.857 302 R CB 0.936 31.443 30.300 0.345 0.000 1.160 302 R HN 0.834 nan 8.270 nan 0.000 0.491 303 Q N 3.825 123.716 119.800 0.151 0.000 2.304 303 Q HA -0.043 4.295 4.340 -0.004 0.000 0.301 303 Q C -1.177 174.878 176.000 0.091 0.000 1.063 303 Q CA 0.322 56.187 55.803 0.102 0.000 0.947 303 Q CB 0.686 29.474 28.738 0.083 0.000 1.201 303 Q HN 0.521 nan 8.270 nan 0.000 0.389 304 L N 3.874 125.138 121.223 0.067 0.000 2.322 304 L HA 0.570 4.908 4.340 -0.004 0.000 0.269 304 L C -1.201 175.692 176.870 0.038 0.000 1.012 304 L CA -0.214 54.662 54.840 0.059 0.000 0.815 304 L CB 1.979 44.075 42.059 0.061 0.000 1.295 304 L HN 0.684 nan 8.230 nan 0.000 0.438 305 K N 1.856 122.277 120.400 0.034 0.000 2.553 305 K HA 0.595 4.913 4.320 -0.004 0.000 0.250 305 K C -0.277 176.336 176.600 0.021 0.000 0.953 305 K CA -0.129 56.172 56.287 0.022 0.000 0.800 305 K CB 1.804 34.316 32.500 0.020 0.000 1.243 305 K HN 0.793 nan 8.250 nan 0.000 0.435 306 G N 2.133 110.942 108.800 0.015 0.000 2.131 306 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.201 306 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.201 306 G C -0.420 174.490 174.900 0.018 0.000 1.000 306 G CA -0.084 45.024 45.100 0.015 0.000 0.680 306 G HN 0.633 nan 8.290 nan 0.000 0.514 307 D N -0.976 119.436 120.400 0.019 0.000 2.341 307 D HA 0.616 5.254 4.640 -0.004 0.000 0.245 307 D C 1.533 177.844 176.300 0.017 0.000 1.106 307 D CA -0.344 53.669 54.000 0.022 0.000 0.905 307 D CB 0.681 41.497 40.800 0.026 0.000 1.202 307 D HN 0.052 nan 8.370 nan 0.000 0.426 308 R N 0.121 120.632 120.500 0.018 0.000 2.189 308 R HA 0.099 4.436 4.340 -0.004 0.000 0.203 308 R C 1.439 177.747 176.300 0.013 0.000 1.012 308 R CA 1.055 57.164 56.100 0.014 0.000 1.015 308 R CB 0.032 30.341 30.300 0.015 0.000 0.938 308 R HN 0.556 nan 8.270 nan 0.000 0.472 309 T N -3.382 111.181 114.554 0.015 0.000 3.186 309 T HA 0.313 4.661 4.350 -0.004 0.000 0.257 309 T C 1.117 175.824 174.700 0.012 0.000 1.029 309 T CA 0.163 62.270 62.100 0.013 0.000 0.916 309 T CB 0.555 69.431 68.868 0.013 0.000 1.041 309 T HN 0.288 nan 8.240 nan 0.000 0.562 310 G N 1.794 110.601 108.800 0.011 0.000 2.148 310 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.254 310 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.254 310 G C -0.040 174.866 174.900 0.010 0.000 0.981 310 G CA -0.279 44.826 45.100 0.008 0.000 0.670 310 G HN 0.554 nan 8.290 nan 0.000 0.528 311 K N 0.576 120.986 120.400 0.016 0.000 2.276 311 K HA 0.493 4.811 4.320 -0.004 0.000 0.283 311 K C 1.637 178.249 176.600 0.020 0.000 1.044 311 K CA -0.153 56.147 56.287 0.021 0.000 0.944 311 K CB 1.202 33.721 32.500 0.031 0.000 1.012 311 K HN 0.588 nan 8.250 nan 0.000 0.472 312 I N -1.647 118.932 120.570 0.015 0.000 3.708 312 I HA 0.305 4.473 4.170 -0.004 0.000 0.302 312 I C 0.335 176.468 176.117 0.026 0.000 1.255 312 I CA -0.135 61.170 61.300 0.009 0.000 1.362 312 I CB 0.660 38.649 38.000 -0.018 0.000 1.100 312 I HN 0.296 nan 8.210 nan 0.000 0.434 313 A N 0.936 123.778 122.820 0.037 0.000 2.517 313 A HA 0.589 4.907 4.320 -0.004 0.000 0.297 313 A C -1.726 175.895 177.584 0.062 0.000 1.050 313 A CA -0.617 51.454 52.037 0.057 0.000 0.694 313 A CB 1.157 20.188 19.000 0.051 0.000 1.277 313 A HN 0.136 nan 8.150 nan 0.000 0.400 314 D N 1.249 121.693 120.400 0.073 0.000 2.210 314 D HA 0.597 5.235 4.640 -0.004 0.000 0.249 314 D C -0.343 175.929 176.300 -0.047 0.000 1.062 314 D CA 0.367 54.362 54.000 -0.008 0.000 0.891 314 D CB 1.476 42.214 40.800 -0.103 0.000 1.186 314 D HN 0.441 nan 8.370 nan 0.000 0.432 315 I N 1.728 122.217 120.570 -0.135 0.000 2.545 315 I HA 0.268 4.436 4.170 -0.004 0.000 0.292 315 I C -1.027 175.000 176.117 -0.151 0.000 1.040 315 I CA -0.943 60.351 61.300 -0.010 0.000 1.068 315 I CB 1.493 39.551 38.000 0.097 0.000 1.251 315 I HN 0.192 nan 8.210 nan 0.000 0.424 316 Y N 4.210 124.625 120.300 0.192 0.000 2.345 316 Y HA 0.364 4.913 4.550 -0.002 0.000 0.331 316 Y C 0.066 175.976 175.900 0.017 0.000 0.959 316 Y CA -0.644 57.509 58.100 0.089 0.000 1.204 316 Y CB 1.360 39.770 38.460 -0.084 0.000 1.135 316 Y HN 0.475 nan 8.280 nan 0.000 0.477 317 Q N 3.585 123.457 119.800 0.119 0.000 2.243 317 Q HA 0.533 4.870 4.340 -0.004 0.000 0.252 317 Q C -1.810 174.073 176.000 -0.195 0.000 0.909 317 Q CA -0.938 54.776 55.803 -0.148 0.000 0.922 317 Q CB 1.428 30.148 28.738 -0.030 0.000 1.215 317 Q HN 0.751 nan 8.270 nan 0.000 0.427 318 L N 3.957 124.977 121.223 -0.339 0.000 2.346 318 L HA 0.442 4.779 4.340 -0.004 0.000 0.274 318 L C -1.056 175.679 176.870 -0.224 0.000 1.007 318 L CA -0.320 54.383 54.840 -0.228 0.000 0.818 318 L CB 1.811 43.740 42.059 -0.215 0.000 1.284 318 L HN 0.674 nan 8.230 nan 0.000 0.424 319 N N 3.710 122.330 118.700 -0.133 0.000 3.091 319 N HA 0.347 5.085 4.740 -0.004 0.000 0.255 319 N C -0.495 174.970 175.510 -0.075 0.000 1.204 319 N CA 0.015 53.006 53.050 -0.099 0.000 0.990 319 N CB 0.997 39.448 38.487 -0.059 0.000 1.260 319 N HN 0.693 nan 8.380 nan 0.000 0.502 320 A N 2.384 125.153 122.820 -0.085 0.000 2.929 320 A HA 0.097 4.415 4.320 -0.004 0.000 0.279 320 A C 1.348 178.904 177.584 -0.046 0.000 1.418 320 A CA -0.294 51.706 52.037 -0.062 0.000 1.035 320 A CB -0.252 18.707 19.000 -0.069 0.000 1.047 320 A HN 0.677 nan 8.150 nan 0.000 0.609 321 Q N 0.002 119.779 119.800 -0.038 0.000 2.472 321 Q HA -0.072 4.266 4.340 -0.004 0.000 0.208 321 Q C -0.381 175.607 176.000 -0.020 0.000 0.958 321 Q CA 0.555 56.343 55.803 -0.026 0.000 0.932 321 Q CB 0.220 28.946 28.738 -0.019 0.000 1.007 321 Q HN 0.562 nan 8.270 nan 0.000 0.508 322 D N -0.870 119.516 120.400 -0.022 0.000 2.460 322 D HA 0.229 4.867 4.640 -0.004 0.000 0.232 322 D C -0.057 176.231 176.300 -0.020 0.000 1.079 322 D CA -0.197 53.792 54.000 -0.017 0.000 0.864 322 D CB 1.328 42.120 40.800 -0.014 0.000 1.048 322 D HN 0.177 nan 8.370 nan 0.000 0.523 323 A N 2.705 125.515 122.820 -0.018 0.000 2.272 323 A HA -0.123 4.195 4.320 -0.004 0.000 0.213 323 A C 1.939 179.514 177.584 -0.015 0.000 1.183 323 A CA 1.498 53.524 52.037 -0.018 0.000 0.719 323 A CB -0.340 18.651 19.000 -0.015 0.000 0.771 323 A HN 0.539 nan 8.150 nan 0.000 0.484 324 S N -0.154 115.538 115.700 -0.013 0.000 2.377 324 S HA 0.108 4.575 4.470 -0.004 0.000 0.223 324 S C 2.034 176.627 174.600 -0.012 0.000 1.030 324 S CA 0.836 59.030 58.200 -0.010 0.000 0.970 324 S CB -0.666 62.530 63.200 -0.007 0.000 0.830 324 S HN 0.875 nan 8.310 nan 0.000 0.473 325 A N 1.281 124.091 122.820 -0.017 0.000 2.131 325 A HA 0.072 4.390 4.320 -0.004 0.000 0.220 325 A C 2.039 179.606 177.584 -0.027 0.000 1.158 325 A CA 1.525 53.549 52.037 -0.022 0.000 0.665 325 A CB -0.825 18.156 19.000 -0.031 0.000 0.795 325 A HN 0.495 nan 8.150 nan 0.000 0.460 326 M N -0.730 118.856 119.600 -0.025 0.000 2.632 326 M HA 0.001 4.479 4.480 -0.004 0.000 0.256 326 M C 1.695 177.988 176.300 -0.012 0.000 1.080 326 M CA 0.731 56.017 55.300 -0.024 0.000 1.084 326 M CB -0.491 32.096 32.600 -0.021 0.000 1.439 326 M HN 0.205 nan 8.290 nan 0.000 0.509 327 V N -0.547 119.362 119.914 -0.007 0.000 2.667 327 V HA -0.196 3.922 4.120 -0.004 0.000 0.252 327 V C 1.892 177.992 176.094 0.010 0.000 1.065 327 V CA 1.542 63.843 62.300 0.002 0.000 1.083 327 V CB -0.206 31.618 31.823 0.002 0.000 0.692 327 V HN 0.555 nan 8.190 nan 0.000 0.468 328 L N 0.163 121.389 121.223 0.006 0.000 2.109 328 L HA 0.036 4.374 4.340 -0.004 0.000 0.207 328 L C 2.659 179.553 176.870 0.041 0.000 1.086 328 L CA 1.402 56.254 54.840 0.021 0.000 0.760 328 L CB -1.233 40.828 42.059 0.004 0.000 0.910 328 L HN 0.457 nan 8.230 nan 0.000 0.437 329 G N -0.135 108.672 108.800 0.013 0.000 2.479 329 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.220 329 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.220 329 G C 1.654 176.593 174.900 0.066 0.000 1.115 329 G CA 1.395 46.513 45.100 0.029 0.000 0.757 329 G HN 0.468 nan 8.290 nan 0.000 0.560 330 T N -2.199 112.381 114.554 0.043 0.000 3.081 330 T HA 0.171 4.519 4.350 -0.004 0.000 0.255 330 T C 1.539 176.260 174.700 0.035 0.000 1.113 330 T CA 0.985 63.105 62.100 0.032 0.000 1.082 330 T CB 0.080 68.957 68.868 0.016 0.000 0.939 330 T HN 0.411 nan 8.240 nan 0.000 0.506 331 E N -0.216 120.017 120.200 0.056 0.000 2.548 331 E HA 0.287 4.635 4.350 -0.004 0.000 0.206 331 E C -0.865 175.777 176.600 0.069 0.000 1.005 331 E CA -0.506 55.919 56.400 0.042 0.000 0.951 331 E CB 0.379 30.101 29.700 0.035 0.000 1.035 331 E HN 0.509 nan 8.360 nan 0.000 0.470 332 F N 2.820 122.731 119.950 -0.065 0.000 2.361 332 F HA 0.217 4.742 4.527 -0.003 0.000 0.364 332 F C -0.100 175.640 175.800 -0.099 0.000 1.120 332 F CA -0.937 57.005 58.000 -0.097 0.000 1.102 332 F CB 0.733 39.669 39.000 -0.106 0.000 1.183 332 F HN -0.226 nan 8.300 nan 0.000 0.476 333 Q N 6.882 126.317 119.800 -0.609 0.000 2.296 333 Q HA 0.266 4.603 4.340 -0.004 0.000 0.263 333 Q C -0.164 175.463 176.000 -0.621 0.000 1.026 333 Q CA 0.000 55.519 55.803 -0.474 0.000 0.912 333 Q CB 1.351 29.870 28.738 -0.365 0.000 1.198 333 Q HN 0.743 nan 8.270 nan 0.000 0.407 334 L N 1.821 122.878 121.223 -0.278 0.000 2.475 334 L HA 0.248 4.585 4.340 -0.004 0.000 0.253 334 L C 0.586 177.364 176.870 -0.153 0.000 1.198 334 L CA -0.218 54.535 54.840 -0.145 0.000 0.814 334 L CB 0.443 42.495 42.059 -0.012 0.000 1.134 334 L HN 0.473 nan 8.230 nan 0.000 0.478 335 Q N 0.199 119.949 119.800 -0.084 0.000 2.421 335 Q HA 0.368 4.706 4.340 -0.004 0.000 0.280 335 Q C -2.502 173.466 176.000 -0.054 0.000 1.085 335 Q CA -2.004 53.755 55.803 -0.073 0.000 0.807 335 Q CB 2.328 31.035 28.738 -0.053 0.000 1.405 335 Q HN 0.284 nan 8.270 nan 0.000 0.419 336 P HA -0.129 nan 4.420 nan 0.000 0.258 336 P C -1.279 175.989 177.300 -0.053 0.000 1.172 336 P CA 1.144 64.117 63.100 -0.211 0.000 0.762 336 P CB -0.022 31.580 31.700 -0.163 0.000 0.764 337 Y N -0.233 120.078 120.300 0.019 0.000 4.838 337 Y HA -0.212 4.335 4.550 -0.004 0.000 0.247 337 Y C 0.562 176.609 175.900 0.245 0.000 1.009 337 Y CA 0.282 58.500 58.100 0.197 0.000 2.046 337 Y CB -2.727 35.862 38.460 0.215 0.000 1.549 337 Y HN 0.359 nan 8.280 nan 0.000 0.651 338 D N 0.880 121.420 120.400 0.233 0.000 2.339 338 D HA 0.523 5.161 4.640 -0.004 0.000 0.245 338 D C 0.596 177.096 176.300 0.334 0.000 1.115 338 D CA 0.168 54.318 54.000 0.251 0.000 0.917 338 D CB 0.742 41.646 40.800 0.174 0.000 1.192 338 D HN 0.206 nan 8.370 nan 0.000 0.428 339 I N 1.175 121.941 120.570 0.326 0.000 2.406 339 I HA 0.231 4.399 4.170 -0.004 0.000 0.290 339 I C -0.460 175.831 176.117 0.291 0.000 0.999 339 I CA -0.991 60.512 61.300 0.338 0.000 1.124 339 I CB 1.877 40.046 38.000 0.282 0.000 1.289 339 I HN -0.111 nan 8.210 nan 0.000 0.441 340 V N 6.985 127.061 119.914 0.270 0.000 2.370 340 V HA 0.311 4.429 4.120 -0.004 0.000 0.279 340 V C -1.031 175.237 176.094 0.290 0.000 1.029 340 V CA -0.476 61.968 62.300 0.240 0.000 0.870 340 V CB 1.463 33.379 31.823 0.156 0.000 0.984 340 V HN 0.503 nan 8.190 nan 0.000 0.451 341 Y N 4.630 125.043 120.300 0.188 0.000 2.425 341 Y HA 0.728 5.275 4.550 -0.005 0.000 0.344 341 Y C -0.696 175.346 175.900 0.238 0.000 0.969 341 Y CA -0.729 57.487 58.100 0.194 0.000 1.052 341 Y CB 2.090 40.660 38.460 0.182 0.000 1.215 341 Y HN 0.377 nan 8.280 nan 0.000 0.451 342 V N 4.642 124.229 119.914 -0.545 0.000 2.604 342 V HA 0.493 4.610 4.120 -0.004 0.000 0.305 342 V C -0.203 175.596 176.094 -0.492 0.000 1.043 342 V CA -0.723 61.390 62.300 -0.313 0.000 0.888 342 V CB 1.777 33.487 31.823 -0.188 0.000 0.995 342 V HN 0.874 nan 8.190 nan 0.000 0.429 343 T N 0.407 114.921 114.554 -0.065 0.000 2.934 343 T HA 0.503 4.851 4.350 -0.004 0.000 0.283 343 T C 0.064 174.778 174.700 0.023 0.000 1.005 343 T CA -0.515 61.622 62.100 0.062 0.000 1.041 343 T CB 1.341 70.383 68.868 0.289 0.000 1.042 343 T HN 0.589 nan 8.240 nan 0.000 0.505 344 T N 2.205 116.787 114.554 0.047 0.000 2.889 344 T HA 0.599 4.947 4.350 -0.004 0.000 0.291 344 T C 0.791 175.515 174.700 0.040 0.000 0.995 344 T CA -0.469 61.649 62.100 0.030 0.000 1.092 344 T CB 0.890 69.779 68.868 0.034 0.000 0.954 344 T HN 0.993 nan 8.240 nan 0.000 0.506 345 A N 0.000 122.835 122.820 0.025 0.000 2.254 345 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 345 A CA 0.000 52.052 52.037 0.025 0.000 0.836 345 A CB 0.000 19.009 19.000 0.015 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486