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 1zru_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFXXX XXXXXXXGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.883 68.868 0.025 0.000 0.612 3 I N 2.210 122.787 120.570 0.011 0.000 2.362 3 I HA 0.459 4.627 4.170 -0.004 0.000 0.289 3 I C 0.112 176.209 176.117 -0.033 0.000 0.994 3 I CA -0.891 60.416 61.300 0.011 0.000 1.158 3 I CB 1.818 39.784 38.000 -0.056 0.000 1.315 3 I HN 0.482 nan 8.210 nan 0.000 0.451 4 K N 5.611 126.021 120.400 0.017 0.000 2.265 4 K HA 0.429 4.746 4.320 -0.004 0.000 0.267 4 K C -0.929 175.540 176.600 -0.218 0.000 0.994 4 K CA -0.588 55.619 56.287 -0.133 0.000 0.860 4 K CB 1.399 33.869 32.500 -0.051 0.000 1.099 4 K HN 0.524 nan 8.250 nan 0.000 0.448 5 N N 1.719 120.184 118.700 -0.392 0.000 2.443 5 N HA 0.389 5.126 4.740 -0.004 0.000 0.295 5 N C -0.439 174.904 175.510 -0.278 0.000 1.076 5 N CA -0.391 52.579 53.050 -0.134 0.000 0.919 5 N CB 0.901 39.191 38.487 -0.328 0.000 1.176 5 N HN 0.404 nan 8.380 nan 0.000 0.487 6 F N -1.131 119.171 119.950 0.586 0.000 2.334 6 F HA 0.150 4.675 4.527 -0.004 0.000 0.269 6 F C 1.280 177.276 175.800 0.327 0.000 0.879 6 F CA -0.193 58.049 58.000 0.403 0.000 1.102 6 F CB 0.169 39.406 39.000 0.395 0.000 1.032 6 F HN 0.273 nan 8.300 nan 0.000 0.782 7 T N 2.688 117.490 114.554 0.412 0.000 4.029 7 T HA 0.265 4.613 4.350 -0.004 0.000 0.226 7 T C -0.792 173.660 174.700 -0.412 0.000 0.838 7 T CA 0.604 62.716 62.100 0.020 0.000 0.907 7 T CB -1.417 67.454 68.868 0.007 0.000 1.296 7 T HN -0.099 nan 8.240 nan 0.000 0.711 20 S N 0.536 116.226 115.700 -0.017 0.000 2.383 20 S HA -0.107 4.360 4.470 -0.004 0.000 0.227 20 S C 2.468 177.034 174.600 -0.056 0.000 1.026 20 S CA 1.110 59.288 58.200 -0.036 0.000 0.981 20 S CB -0.028 63.167 63.200 -0.008 0.000 0.818 20 S HN 0.546 nan 8.310 nan 0.000 0.472 21 N N 2.247 120.932 118.700 -0.026 0.000 2.069 21 N HA -0.058 4.679 4.740 -0.004 0.000 0.191 21 N C 1.356 176.841 175.510 -0.042 0.000 1.031 21 N CA 1.153 54.194 53.050 -0.015 0.000 0.852 21 N CB -0.731 37.759 38.487 0.005 0.000 1.018 21 N HN 0.325 nan 8.380 nan 0.000 0.423 22 N N 1.142 119.805 118.700 -0.061 0.000 2.142 22 N HA -0.089 4.649 4.740 -0.004 0.000 0.186 22 N C 1.064 176.470 175.510 -0.173 0.000 1.023 22 N CA 0.853 53.850 53.050 -0.087 0.000 0.852 22 N CB -0.376 38.069 38.487 -0.070 0.000 0.998 22 N HN 0.223 nan 8.380 nan 0.000 0.424 23 D N -0.151 120.109 120.400 -0.234 0.000 2.144 23 D HA -0.036 4.602 4.640 -0.004 0.000 0.199 23 D C 1.968 177.918 176.300 -0.583 0.000 0.984 23 D CA 1.099 54.801 54.000 -0.497 0.000 0.834 23 D CB -0.645 39.892 40.800 -0.437 0.000 0.955 23 D HN 0.316 nan 8.370 nan 0.000 0.465 24 G N 0.967 109.616 108.800 -0.252 0.000 2.446 24 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.217 24 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.217 24 G C 1.639 176.496 174.900 -0.071 0.000 1.168 24 G CA 0.792 45.837 45.100 -0.092 0.000 0.771 24 G HN 0.265 nan 8.290 nan 0.000 0.551 25 K N -0.376 119.981 120.400 -0.071 0.000 2.057 25 K HA 0.000 4.318 4.320 -0.004 0.000 0.207 25 K C 2.402 178.959 176.600 -0.070 0.000 1.049 25 K CA 0.994 57.254 56.287 -0.045 0.000 0.931 25 K CB -0.324 32.166 32.500 -0.016 0.000 0.714 25 K HN 0.280 nan 8.250 nan 0.000 0.440 26 L N 0.552 121.689 121.223 -0.143 0.000 1.990 26 L HA -0.244 4.094 4.340 -0.004 0.000 0.213 26 L C 2.049 178.911 176.870 -0.014 0.000 1.072 26 L CA 1.879 56.639 54.840 -0.133 0.000 0.755 26 L CB -0.693 41.209 42.059 -0.261 0.000 0.889 26 L HN 0.125 nan 8.230 nan 0.000 0.432 27 Y N -0.526 119.755 120.300 -0.031 0.000 2.181 27 Y HA -0.168 4.379 4.550 -0.004 0.000 0.288 27 Y C 2.593 178.465 175.900 -0.047 0.000 1.146 27 Y CA 1.414 59.493 58.100 -0.035 0.000 1.164 27 Y CB -0.973 37.470 38.460 -0.029 0.000 0.982 27 Y HN 0.236 nan 8.280 nan 0.000 0.515 28 M N -1.151 118.503 119.600 0.089 0.000 2.108 28 M HA -0.274 4.204 4.480 -0.004 0.000 0.261 28 M C 2.143 178.432 176.300 -0.018 0.000 1.066 28 M CA 1.812 57.103 55.300 -0.016 0.000 1.107 28 M CB -0.452 32.074 32.600 -0.123 0.000 1.356 28 M HN 0.247 nan 8.290 nan 0.000 0.406 29 M N -0.293 119.303 119.600 -0.005 0.000 2.200 29 M HA -0.134 4.343 4.480 -0.004 0.000 0.265 29 M C 2.042 178.348 176.300 0.010 0.000 1.066 29 M CA 1.295 56.592 55.300 -0.006 0.000 1.127 29 M CB -0.300 32.295 32.600 -0.008 0.000 1.379 29 M HN 0.264 nan 8.290 nan 0.000 0.420 30 L N -1.029 120.215 121.223 0.036 0.000 2.046 30 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 30 L C 2.515 179.395 176.870 0.016 0.000 1.077 30 L CA 1.342 56.203 54.840 0.036 0.000 0.747 30 L CB -0.697 41.405 42.059 0.072 0.000 0.896 30 L HN 0.292 nan 8.230 nan 0.000 0.432 31 T N -1.242 113.321 114.554 0.014 0.000 3.065 31 T HA 0.153 4.500 4.350 -0.004 0.000 0.252 31 T C 1.031 175.723 174.700 -0.013 0.000 1.099 31 T CA 0.661 62.758 62.100 -0.005 0.000 1.063 31 T CB -0.079 68.782 68.868 -0.012 0.000 0.948 31 T HN 0.575 nan 8.240 nan 0.000 0.506 32 G N 2.940 111.731 108.800 -0.015 0.000 2.324 32 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.292 32 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.292 32 G C -0.101 174.780 174.900 -0.032 0.000 1.079 32 G CA 0.524 45.610 45.100 -0.022 0.000 1.026 32 G HN 0.767 nan 8.290 nan 0.000 0.506 33 M N -0.729 118.840 119.600 -0.051 0.000 2.528 33 M HA 0.799 5.277 4.480 -0.004 0.000 0.321 33 M C -0.091 176.134 176.300 -0.124 0.000 1.153 33 M CA -0.918 54.340 55.300 -0.069 0.000 0.951 33 M CB 1.853 34.415 32.600 -0.064 0.000 1.705 33 M HN 0.150 nan 8.290 nan 0.000 0.451 34 D N 1.317 121.651 120.400 -0.109 0.000 2.567 34 D HA 0.212 4.849 4.640 -0.004 0.000 0.275 34 D C -0.022 176.157 176.300 -0.202 0.000 1.195 34 D CA -0.253 53.649 54.000 -0.164 0.000 1.087 34 D CB 0.112 40.896 40.800 -0.027 0.000 1.165 34 D HN 0.691 nan 8.370 nan 0.000 0.609 35 Y N -1.191 119.136 120.300 0.045 0.000 2.529 35 Y HA 0.215 4.763 4.550 -0.004 0.000 0.290 35 Y C 1.585 177.521 175.900 0.061 0.000 1.177 35 Y CA 0.137 58.271 58.100 0.057 0.000 1.305 35 Y CB 0.094 38.586 38.460 0.053 0.000 1.047 35 Y HN 0.054 nan 8.280 nan 0.000 0.522 36 R N -1.040 119.549 120.500 0.147 0.000 2.468 36 R HA 0.187 4.524 4.340 -0.004 0.000 0.280 36 R C 0.440 176.790 176.300 0.082 0.000 0.963 36 R CA 0.213 56.382 56.100 0.115 0.000 1.083 36 R CB 0.623 30.977 30.300 0.091 0.000 1.200 36 R HN 0.055 nan 8.270 nan 0.000 0.541 37 T N 0.062 114.657 114.554 0.067 0.000 2.716 37 T HA 0.595 4.942 4.350 -0.004 0.000 0.286 37 T C -1.468 173.263 174.700 0.051 0.000 1.052 37 T CA -0.680 61.451 62.100 0.051 0.000 1.024 37 T CB 1.371 70.253 68.868 0.024 0.000 1.349 37 T HN 0.082 nan 8.240 nan 0.000 0.525 38 I N -0.713 119.877 120.570 0.033 0.000 3.191 38 I HA 0.735 4.903 4.170 -0.004 0.000 0.313 38 I C -1.385 174.715 176.117 -0.028 0.000 1.193 38 I CA -1.252 60.053 61.300 0.008 0.000 0.968 38 I CB 1.882 39.889 38.000 0.012 0.000 1.262 38 I HN 0.546 nan 8.210 nan 0.000 0.456 39 R N 2.471 122.932 120.500 -0.065 0.000 2.664 39 R HA 0.672 5.009 4.340 -0.004 0.000 0.286 39 R C -0.608 175.600 176.300 -0.153 0.000 0.967 39 R CA -0.727 55.321 56.100 -0.085 0.000 0.933 39 R CB 1.900 32.160 30.300 -0.067 0.000 1.146 39 R HN 0.730 nan 8.270 nan 0.000 0.468 40 R N 1.986 122.390 120.500 -0.160 0.000 2.566 40 R HA 0.333 4.670 4.340 -0.004 0.000 0.271 40 R C -1.678 174.466 176.300 -0.260 0.000 1.071 40 R CA -0.666 55.297 56.100 -0.228 0.000 0.915 40 R CB 1.798 31.997 30.300 -0.168 0.000 1.228 40 R HN 0.526 nan 8.270 nan 0.000 0.449 41 K N 2.360 122.537 120.400 -0.373 0.000 2.581 41 K HA 0.314 4.632 4.320 -0.004 0.000 0.249 41 K C -1.664 174.545 176.600 -0.653 0.000 0.966 41 K CA -0.480 55.443 56.287 -0.607 0.000 0.811 41 K CB 1.314 33.194 32.500 -1.034 0.000 1.223 41 K HN 0.414 nan 8.250 nan 0.000 0.438 42 D N 4.625 124.774 120.400 -0.419 0.000 2.374 42 D HA 0.086 4.724 4.640 -0.004 0.000 0.240 42 D C 0.288 176.419 176.300 -0.280 0.000 1.229 42 D CA -0.037 53.829 54.000 -0.223 0.000 0.895 42 D CB 0.203 40.972 40.800 -0.052 0.000 1.046 42 D HN 0.592 nan 8.370 nan 0.000 0.498 43 W N 1.823 123.137 121.300 0.024 0.000 2.402 43 W HA -0.108 4.550 4.660 -0.004 0.000 0.286 43 W C 1.143 177.676 176.519 0.024 0.000 1.221 43 W CA 0.123 57.479 57.345 0.018 0.000 1.257 43 W CB 0.025 29.495 29.460 0.016 0.000 1.120 43 W HN 0.214 nan 8.180 nan 0.000 0.551 44 S N -1.182 114.650 115.700 0.221 0.000 2.599 44 S HA 0.569 5.036 4.470 -0.004 0.000 0.294 44 S C -0.287 174.365 174.600 0.087 0.000 1.094 44 S CA -1.048 57.231 58.200 0.132 0.000 0.931 44 S CB 1.747 65.024 63.200 0.128 0.000 1.093 44 S HN -0.125 nan 8.310 nan 0.000 0.488 45 S N 3.209 118.942 115.700 0.054 0.000 2.533 45 S HA 0.300 4.767 4.470 -0.004 0.000 0.282 45 S C -2.270 172.343 174.600 0.022 0.000 1.304 45 S CA -0.424 57.794 58.200 0.030 0.000 1.063 45 S CB -0.282 62.925 63.200 0.012 0.000 0.881 45 S HN 0.569 nan 8.310 nan 0.000 0.493 46 P HA 0.134 nan 4.420 nan 0.000 0.268 46 P C -0.839 176.405 177.300 -0.093 0.000 1.208 46 P CA -0.087 62.961 63.100 -0.087 0.000 0.777 46 P CB 0.357 31.914 31.700 -0.239 0.000 0.875 47 L N 3.019 124.180 121.223 -0.103 0.000 2.295 47 L HA 0.365 4.702 4.340 -0.004 0.000 0.285 47 L C 0.386 177.196 176.870 -0.100 0.000 1.035 47 L CA -0.661 54.135 54.840 -0.074 0.000 0.806 47 L CB 0.800 42.834 42.059 -0.042 0.000 1.214 47 L HN 0.267 nan 8.230 nan 0.000 0.426 48 N N 2.137 120.789 118.700 -0.080 0.000 2.419 48 N HA 0.306 5.044 4.740 -0.004 0.000 0.264 48 N C -0.371 175.109 175.510 -0.051 0.000 1.031 48 N CA -0.206 52.798 53.050 -0.076 0.000 0.951 48 N CB 1.692 40.139 38.487 -0.067 0.000 1.101 48 N HN 0.590 nan 8.380 nan 0.000 0.488 49 T N -0.681 113.845 114.554 -0.046 0.000 2.985 49 T HA 0.688 5.036 4.350 -0.004 0.000 0.315 49 T C 0.497 175.182 174.700 -0.024 0.000 1.001 49 T CA -0.260 61.822 62.100 -0.030 0.000 1.016 49 T CB 1.361 70.216 68.868 -0.023 0.000 0.993 49 T HN 0.646 nan 8.240 nan 0.000 0.454 50 A N 3.743 126.551 122.820 -0.020 0.000 5.578 50 A HA -0.186 4.132 4.320 -0.004 0.000 0.312 50 A C 0.592 178.164 177.584 -0.020 0.000 1.861 50 A CA 1.070 53.097 52.037 -0.017 0.000 0.719 50 A CB -1.625 17.368 19.000 -0.011 0.000 1.323 50 A HN 1.165 nan 8.150 nan 0.000 0.387 51 L N 1.669 122.883 121.223 -0.016 0.000 2.796 51 L HA 0.308 4.645 4.340 -0.004 0.000 0.235 51 L C 0.037 176.898 176.870 -0.015 0.000 1.344 51 L CA -0.078 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.949 41.104 42.059 -0.010 0.000 1.556 51 L HN 0.488 nan 8.230 nan 0.000 0.423 52 N N 0.170 118.855 118.700 -0.025 0.000 2.331 52 N HA 0.370 5.108 4.740 -0.004 0.000 0.280 52 N C -1.556 173.917 175.510 -0.062 0.000 1.155 52 N CA -0.413 52.621 53.050 -0.027 0.000 0.822 52 N CB 3.504 41.982 38.487 -0.016 0.000 1.619 52 N HN -0.111 nan 8.380 nan 0.000 0.476 53 V N 1.169 121.031 119.914 -0.087 0.000 2.448 53 V HA 0.324 4.442 4.120 -0.004 0.000 0.295 53 V C -0.646 175.310 176.094 -0.231 0.000 1.025 53 V CA -0.443 61.732 62.300 -0.208 0.000 0.859 53 V CB 1.635 33.265 31.823 -0.321 0.000 0.988 53 V HN 0.670 nan 8.190 nan 0.000 0.431 54 Q N 5.702 125.369 119.800 -0.221 0.000 2.400 54 Q HA 0.373 4.711 4.340 -0.004 0.000 0.255 54 Q C -1.707 174.189 176.000 -0.173 0.000 1.008 54 Q CA -0.640 55.096 55.803 -0.112 0.000 0.841 54 Q CB 0.912 29.627 28.738 -0.037 0.000 1.220 54 Q HN 0.806 nan 8.270 nan 0.000 0.474 55 Y N 2.787 123.136 120.300 0.082 0.000 2.531 55 Y HA -0.003 4.545 4.550 -0.004 0.000 0.347 55 Y C 1.766 177.714 175.900 0.081 0.000 1.024 55 Y CA 0.305 58.459 58.100 0.092 0.000 1.306 55 Y CB 0.918 39.450 38.460 0.121 0.000 1.149 55 Y HN 0.708 nan 8.280 nan 0.000 0.527 56 T N -1.420 113.237 114.554 0.173 0.000 2.809 56 T HA -0.055 4.293 4.350 -0.004 0.000 0.260 56 T C 0.572 175.370 174.700 0.163 0.000 1.039 56 T CA 1.015 63.195 62.100 0.133 0.000 1.141 56 T CB 0.018 68.942 68.868 0.093 0.000 0.869 56 T HN 0.430 nan 8.240 nan 0.000 0.437 57 N N 0.778 119.597 118.700 0.199 0.000 2.932 57 N HA 0.251 4.988 4.740 -0.004 0.000 0.242 57 N C -2.085 173.597 175.510 0.287 0.000 1.351 57 N CA -0.226 52.966 53.050 0.236 0.000 0.785 57 N CB 1.290 39.916 38.487 0.231 0.000 1.501 57 N HN 0.189 nan 8.380 nan 0.000 0.584 58 T N 1.233 115.916 114.554 0.214 0.000 2.841 58 T HA 0.492 4.839 4.350 -0.004 0.000 0.285 58 T C -0.489 174.203 174.700 -0.013 0.000 0.991 58 T CA -0.342 61.803 62.100 0.075 0.000 0.966 58 T CB 1.106 69.989 68.868 0.024 0.000 0.962 58 T HN 0.237 nan 8.240 nan 0.000 0.438 59 S N 2.830 118.520 115.700 -0.017 0.000 2.578 59 S HA 0.711 5.179 4.470 -0.004 0.000 0.283 59 S C -0.280 174.040 174.600 -0.467 0.000 1.195 59 S CA -0.674 57.408 58.200 -0.197 0.000 1.050 59 S CB 0.560 63.878 63.200 0.196 0.000 1.012 59 S HN 0.527 nan 8.310 nan 0.000 0.511 60 I N 2.256 122.318 120.570 -0.846 0.000 2.686 60 I HA 0.483 4.650 4.170 -0.004 0.000 0.295 60 I C -1.099 174.494 176.117 -0.872 0.000 1.114 60 I CA -0.605 60.156 61.300 -0.900 0.000 1.038 60 I CB 1.883 39.159 38.000 -1.207 0.000 1.238 60 I HN 0.447 nan 8.210 nan 0.000 0.420 61 I N 4.661 124.985 120.570 -0.410 0.000 2.389 61 I HA 0.693 4.861 4.170 -0.004 0.000 0.288 61 I C -0.296 175.791 176.117 -0.050 0.000 0.999 61 I CA -0.432 60.772 61.300 -0.160 0.000 1.129 61 I CB 1.827 39.814 38.000 -0.023 0.000 1.288 61 I HN 0.596 nan 8.210 nan 0.000 0.444 62 A N 4.020 126.913 122.820 0.121 0.000 2.381 62 A HA 0.681 4.999 4.320 -0.004 0.000 0.299 62 A C 0.493 178.218 177.584 0.235 0.000 1.049 62 A CA -0.118 52.042 52.037 0.204 0.000 0.715 62 A CB 1.375 20.578 19.000 0.338 0.000 1.222 62 A HN 1.115 nan 8.150 nan 0.000 0.428 63 G N 1.129 110.036 108.800 0.178 0.000 2.283 63 G HA2 0.137 4.095 3.960 -0.004 0.000 0.280 63 G HA3 0.137 4.095 3.960 -0.004 0.000 0.280 63 G C 1.658 176.629 174.900 0.119 0.000 1.029 63 G CA 1.400 46.617 45.100 0.195 0.000 0.840 63 G HN 2.857 nan 8.290 nan 0.000 0.505 64 G N -1.785 107.059 108.800 0.073 0.000 2.175 64 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.265 64 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.265 64 G C 0.489 175.501 174.900 0.187 0.000 0.979 64 G CA 0.936 46.117 45.100 0.135 0.000 0.663 64 G HN 1.023 nan 8.290 nan 0.000 0.533 65 R N -0.474 120.109 120.500 0.138 0.000 2.294 65 R HA 0.502 4.840 4.340 -0.004 0.000 0.319 65 R C -0.523 175.933 176.300 0.260 0.000 0.984 65 R CA -1.181 54.950 56.100 0.052 0.000 0.861 65 R CB 0.802 30.992 30.300 -0.183 0.000 1.104 65 R HN 0.332 nan 8.270 nan 0.000 0.451 66 Y N 4.644 125.035 120.300 0.152 0.000 2.320 66 Y HA 0.498 5.045 4.550 -0.004 0.000 0.334 66 Y C -0.855 175.341 175.900 0.493 0.000 1.055 66 Y CA -0.778 57.409 58.100 0.146 0.000 1.143 66 Y CB 0.642 39.121 38.460 0.032 0.000 1.193 66 Y HN 0.565 nan 8.280 nan 0.000 0.477 67 F N 1.568 121.331 119.950 -0.310 0.000 2.662 67 F HA 0.694 5.219 4.527 -0.004 0.000 0.312 67 F C -1.664 173.945 175.800 -0.318 0.000 1.113 67 F CA -1.348 56.617 58.000 -0.057 0.000 0.951 67 F CB 1.460 40.528 39.000 0.114 0.000 1.344 67 F HN 0.355 nan 8.300 nan 0.000 0.462 68 E N 1.822 122.123 120.200 0.169 0.000 2.222 68 E HA 0.531 4.879 4.350 -0.004 0.000 0.267 68 E C -1.506 175.188 176.600 0.156 0.000 0.884 68 E CA -0.887 55.565 56.400 0.087 0.000 0.764 68 E CB 2.913 32.763 29.700 0.250 0.000 1.169 68 E HN 0.560 nan 8.360 nan 0.000 0.413 69 L N 4.299 125.576 121.223 0.090 0.000 2.255 69 L HA 0.414 4.752 4.340 -0.004 0.000 0.289 69 L C -0.720 176.244 176.870 0.156 0.000 1.046 69 L CA -0.408 54.502 54.840 0.116 0.000 0.816 69 L CB 0.135 42.219 42.059 0.042 0.000 1.197 69 L HN 0.359 nan 8.230 nan 0.000 0.427 70 L N 4.396 125.706 121.223 0.146 0.000 2.345 70 L HA 0.355 4.692 4.340 -0.004 0.000 0.274 70 L C 0.186 177.128 176.870 0.120 0.000 0.999 70 L CA -0.615 54.306 54.840 0.136 0.000 0.849 70 L CB 1.296 43.428 42.059 0.123 0.000 1.220 70 L HN 0.649 nan 8.230 nan 0.000 0.422 71 N N 2.097 120.871 118.700 0.124 0.000 2.727 71 N HA -0.242 4.496 4.740 -0.004 0.000 0.251 71 N C -0.450 175.127 175.510 0.112 0.000 1.040 71 N CA 0.686 53.797 53.050 0.102 0.000 0.712 71 N CB -0.480 38.051 38.487 0.073 0.000 0.912 71 N HN 0.735 nan 8.380 nan 0.000 0.545 72 E N 0.008 120.306 120.200 0.165 0.000 2.114 72 E HA 0.461 4.808 4.350 -0.004 0.000 0.266 72 E C -0.985 175.748 176.600 0.221 0.000 0.896 72 E CA -0.450 56.059 56.400 0.182 0.000 0.750 72 E CB 0.840 30.663 29.700 0.206 0.000 1.121 72 E HN 0.233 nan 8.360 nan 0.000 0.413 73 T N 3.648 118.289 114.554 0.145 0.000 2.795 73 T HA 0.478 4.826 4.350 -0.004 0.000 0.282 73 T C -0.736 174.041 174.700 0.128 0.000 0.980 73 T CA -0.587 61.581 62.100 0.112 0.000 1.012 73 T CB 1.057 69.960 68.868 0.057 0.000 0.936 73 T HN 0.258 nan 8.240 nan 0.000 0.457 74 V N 2.742 122.736 119.914 0.133 0.000 2.409 74 V HA 0.659 4.777 4.120 -0.004 0.000 0.291 74 V C 0.384 176.518 176.094 0.067 0.000 1.020 74 V CA -1.211 61.166 62.300 0.129 0.000 0.848 74 V CB 1.332 33.281 31.823 0.211 0.000 0.990 74 V HN 1.090 nan 8.190 nan 0.000 0.430 75 A N 6.340 129.191 122.820 0.052 0.000 2.401 75 A HA 0.740 5.058 4.320 -0.004 0.000 0.259 75 A C -0.412 177.189 177.584 0.028 0.000 1.103 75 A CA -0.108 51.947 52.037 0.030 0.000 0.789 75 A CB 0.150 19.165 19.000 0.026 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.911 123.141 121.223 0.013 0.000 2.330 76 L HA 0.446 4.783 4.340 -0.004 0.000 0.271 76 L C 0.325 177.198 176.870 0.005 0.000 1.013 76 L CA -0.809 54.035 54.840 0.006 0.000 0.816 76 L CB 1.682 43.734 42.059 -0.011 0.000 1.287 76 L HN 0.657 nan 8.230 nan 0.000 0.435 77 K N 0.722 121.126 120.400 0.006 0.000 2.218 77 K HA 0.355 4.673 4.320 -0.004 0.000 0.276 77 K C 0.175 176.773 176.600 -0.002 0.000 1.022 77 K CA -0.378 55.913 56.287 0.006 0.000 0.946 77 K CB 1.255 33.764 32.500 0.014 0.000 1.000 77 K HN 0.801 nan 8.250 nan 0.000 0.468 78 G N 0.843 109.642 108.800 -0.002 0.000 2.503 78 G HA2 0.043 4.001 3.960 -0.004 0.000 0.257 78 G HA3 0.043 4.001 3.960 -0.004 0.000 0.257 78 G C -0.077 174.820 174.900 -0.005 0.000 1.214 78 G CA -0.112 44.984 45.100 -0.006 0.000 0.839 78 G HN 0.867 nan 8.290 nan 0.000 0.559 79 D N -1.114 119.281 120.400 -0.009 0.000 2.686 79 D HA -0.171 4.466 4.640 -0.004 0.000 0.235 79 D C 0.186 176.482 176.300 -0.007 0.000 1.160 79 D CA 1.385 55.380 54.000 -0.008 0.000 0.645 79 D CB -1.057 39.741 40.800 -0.004 0.000 1.039 79 D HN 0.397 nan 8.370 nan 0.000 0.423 80 S N -1.395 114.297 115.700 -0.014 0.000 2.588 80 S HA 0.645 5.113 4.470 -0.004 0.000 0.275 80 S C -0.643 173.933 174.600 -0.040 0.000 1.130 80 S CA -0.806 57.388 58.200 -0.010 0.000 0.855 80 S CB 2.396 65.597 63.200 0.002 0.000 1.116 80 S HN 0.050 nan 8.310 nan 0.000 0.472 81 V N 2.909 122.796 119.914 -0.045 0.000 2.348 81 V HA 0.337 4.455 4.120 -0.004 0.000 0.270 81 V C -0.605 175.372 176.094 -0.195 0.000 1.037 81 V CA -0.647 61.562 62.300 -0.150 0.000 0.872 81 V CB 0.334 32.066 31.823 -0.153 0.000 1.002 81 V HN 0.743 nan 8.190 nan 0.000 0.464 82 N N 4.190 122.755 118.700 -0.224 0.000 2.422 82 N HA 0.440 5.177 4.740 -0.004 0.000 0.266 82 N C -1.152 174.201 175.510 -0.263 0.000 1.007 82 N CA -0.420 52.551 53.050 -0.131 0.000 0.941 82 N CB 0.870 39.317 38.487 -0.066 0.000 1.115 82 N HN 0.556 nan 8.380 nan 0.000 0.492 83 Y N 2.550 122.860 120.300 0.016 0.000 2.425 83 Y HA 0.284 4.832 4.550 -0.004 0.000 0.347 83 Y C 0.120 176.007 175.900 -0.021 0.000 0.976 83 Y CA -0.796 57.284 58.100 -0.032 0.000 1.190 83 Y CB 0.472 38.968 38.460 0.059 0.000 1.136 83 Y HN 0.301 nan 8.280 nan 0.000 0.517 84 I N 4.721 125.202 120.570 -0.148 0.000 2.352 84 I HA 0.148 4.315 4.170 -0.004 0.000 0.290 84 I C -0.118 175.758 176.117 -0.402 0.000 1.036 84 I CA -0.616 60.541 61.300 -0.240 0.000 1.336 84 I CB -0.114 37.610 38.000 -0.460 0.000 1.407 84 I HN 0.579 nan 8.210 nan 0.000 0.497 85 H N 3.601 122.635 119.070 -0.060 0.000 2.492 85 H HA 0.694 5.247 4.556 -0.004 0.000 0.345 85 H C -0.016 175.483 175.328 0.285 0.000 1.136 85 H CA -0.595 55.519 56.048 0.110 0.000 1.202 85 H CB 1.792 31.612 29.762 0.096 0.000 1.524 85 H HN 0.724 nan 8.280 nan 0.000 0.506 86 A N 2.976 126.108 122.820 0.519 0.000 2.290 86 A HA 0.418 4.736 4.320 -0.004 0.000 0.310 86 A C -0.476 177.246 177.584 0.229 0.000 1.202 86 A CA -0.776 51.479 52.037 0.363 0.000 0.837 86 A CB 0.196 19.445 19.000 0.415 0.000 1.139 86 A HN 0.770 nan 8.150 nan 0.000 0.509 87 N N 1.852 120.612 118.700 0.099 0.000 2.399 87 N HA 0.506 5.244 4.740 -0.004 0.000 0.280 87 N C -1.583 173.913 175.510 -0.023 0.000 1.008 87 N CA -0.190 52.894 53.050 0.056 0.000 0.894 87 N CB 1.837 40.345 38.487 0.034 0.000 1.273 87 N HN 0.444 nan 8.380 nan 0.000 0.486 88 I N 1.298 121.877 120.570 0.016 0.000 2.382 88 I HA 0.178 4.346 4.170 -0.004 0.000 0.286 88 I C -0.282 175.849 176.117 0.024 0.000 1.002 88 I CA -0.407 60.897 61.300 0.007 0.000 1.135 88 I CB 1.400 39.475 38.000 0.125 0.000 1.288 88 I HN 0.265 nan 8.210 nan 0.000 0.448 89 D N 6.442 126.833 120.400 -0.016 0.000 2.454 89 D HA 0.323 4.960 4.640 -0.004 0.000 0.247 89 D C 0.633 176.933 176.300 -0.000 0.000 1.129 89 D CA -0.333 53.663 54.000 -0.006 0.000 0.877 89 D CB 1.299 42.082 40.800 -0.028 0.000 1.082 89 D HN 0.416 nan 8.370 nan 0.000 0.537 90 L N 2.310 123.562 121.223 0.049 0.000 2.376 90 L HA -0.073 4.265 4.340 -0.004 0.000 0.219 90 L C 2.377 179.269 176.870 0.037 0.000 1.133 90 L CA 1.242 56.131 54.840 0.082 0.000 0.816 90 L CB -0.414 41.719 42.059 0.123 0.000 0.933 90 L HN 0.471 nan 8.230 nan 0.000 0.449 91 T N -3.544 111.018 114.554 0.014 0.000 2.915 91 T HA -0.147 4.200 4.350 -0.004 0.000 0.269 91 T C 1.220 175.911 174.700 -0.014 0.000 1.071 91 T CA 0.494 62.595 62.100 0.002 0.000 1.132 91 T CB -0.159 68.707 68.868 -0.003 0.000 0.878 91 T HN 0.164 nan 8.240 nan 0.000 0.479 92 Q N 2.029 121.810 119.800 -0.031 0.000 2.837 92 Q HA 0.224 4.562 4.340 -0.004 0.000 0.235 92 Q C 1.050 177.008 176.000 -0.071 0.000 1.348 92 Q CA 0.061 55.832 55.803 -0.053 0.000 0.990 92 Q CB 0.190 28.886 28.738 -0.071 0.000 1.570 92 Q HN 0.449 nan 8.270 nan 0.000 0.575 93 T N 0.800 115.327 114.554 -0.046 0.000 2.699 93 T HA -0.227 4.121 4.350 -0.004 0.000 0.268 93 T C 1.657 176.312 174.700 -0.074 0.000 1.036 93 T CA 1.828 63.904 62.100 -0.041 0.000 1.147 93 T CB 0.207 69.066 68.868 -0.015 0.000 0.862 93 T HN 0.640 nan 8.240 nan 0.000 0.446 94 A N 2.363 125.138 122.820 -0.075 0.000 1.929 94 A HA -0.014 4.303 4.320 -0.004 0.000 0.216 94 A C 1.157 178.663 177.584 -0.130 0.000 1.176 94 A CA 1.066 53.052 52.037 -0.085 0.000 0.628 94 A CB -0.134 18.828 19.000 -0.063 0.000 0.816 94 A HN 0.650 nan 8.150 nan 0.000 0.444 95 N N -1.464 117.146 118.700 -0.150 0.000 2.707 95 N HA 0.173 4.910 4.740 -0.004 0.000 0.249 95 N C -2.781 172.581 175.510 -0.246 0.000 1.299 95 N CA -1.342 51.587 53.050 -0.203 0.000 0.769 95 N CB 0.806 39.204 38.487 -0.149 0.000 1.236 95 N HN 0.055 nan 8.380 nan 0.000 0.524 96 P HA -0.010 nan 4.420 nan 0.000 0.226 96 P C 0.008 177.089 177.300 -0.365 0.000 1.153 96 P CA 0.431 63.317 63.100 -0.357 0.000 0.777 96 P CB 0.683 32.061 31.700 -0.537 0.000 0.794 97 V N 0.626 120.261 119.914 -0.465 0.000 2.495 97 V HA 0.452 4.569 4.120 -0.004 0.000 0.298 97 V C 0.246 176.165 176.094 -0.293 0.000 1.031 97 V CA -0.442 61.579 62.300 -0.465 0.000 0.871 97 V CB 1.733 33.044 31.823 -0.853 0.000 0.988 97 V HN 0.173 nan 8.190 nan 0.000 0.432 98 S N 4.750 120.338 115.700 -0.187 0.000 2.588 98 S HA 0.835 5.303 4.470 -0.004 0.000 0.275 98 S C -1.183 173.414 174.600 -0.004 0.000 1.130 98 S CA -0.927 57.222 58.200 -0.085 0.000 0.855 98 S CB 1.799 64.966 63.200 -0.056 0.000 1.116 98 S HN 0.460 nan 8.310 nan 0.000 0.472 99 L N 2.122 123.378 121.223 0.056 0.000 2.331 99 L HA 0.805 5.143 4.340 -0.004 0.000 0.275 99 L C -0.020 176.922 176.870 0.120 0.000 1.022 99 L CA -0.660 54.266 54.840 0.144 0.000 0.812 99 L CB 2.047 44.227 42.059 0.201 0.000 1.257 99 L HN 1.010 nan 8.230 nan 0.000 0.435 100 S N 0.833 116.622 115.700 0.148 0.000 2.569 100 S HA 0.853 5.321 4.470 -0.004 0.000 0.280 100 S C -0.828 173.859 174.600 0.144 0.000 1.111 100 S CA -0.810 57.454 58.200 0.107 0.000 0.887 100 S CB 2.174 65.401 63.200 0.046 0.000 1.095 100 S HN 0.725 nan 8.310 nan 0.000 0.476 101 A N 1.772 124.657 122.820 0.108 0.000 2.271 101 A HA 0.762 5.079 4.320 -0.004 0.000 0.317 101 A C -0.214 177.436 177.584 0.111 0.000 1.245 101 A CA -0.618 51.488 52.037 0.116 0.000 0.857 101 A CB 0.461 19.505 19.000 0.073 0.000 1.175 101 A HN 0.853 nan 8.150 nan 0.000 0.512 102 E N 0.718 121.028 120.200 0.184 0.000 2.336 102 E HA 0.384 4.731 4.350 -0.004 0.000 0.267 102 E C 0.371 177.114 176.600 0.238 0.000 0.906 102 E CA -0.279 56.207 56.400 0.143 0.000 0.781 102 E CB 1.684 31.392 29.700 0.013 0.000 1.261 102 E HN 0.660 nan 8.360 nan 0.000 0.436 103 T N -2.039 112.610 114.554 0.158 0.000 3.113 103 T HA 0.341 4.688 4.350 -0.004 0.000 0.256 103 T C 0.507 175.334 174.700 0.212 0.000 1.131 103 T CA 0.227 62.439 62.100 0.186 0.000 1.074 103 T CB 0.120 69.042 68.868 0.089 0.000 0.944 103 T HN 0.422 nan 8.240 nan 0.000 0.516 104 A N 0.976 123.838 122.820 0.069 0.000 2.593 104 A HA 0.652 4.969 4.320 -0.004 0.000 0.290 104 A C -1.001 176.251 177.584 -0.554 0.000 1.126 104 A CA -0.966 50.871 52.037 -0.334 0.000 0.695 104 A CB 0.876 19.770 19.000 -0.177 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.359 119.529 118.700 -0.883 0.000 2.399 105 N HA 0.095 4.832 4.740 -0.004 0.000 0.259 105 N C -0.716 174.772 175.510 -0.036 0.000 1.160 105 N CA 0.045 52.871 53.050 -0.373 0.000 0.946 105 N CB 0.124 38.385 38.487 -0.377 0.000 1.156 105 N HN 0.493 nan 8.380 nan 0.000 0.489 106 N N 1.390 120.252 118.700 0.270 0.000 2.275 106 N HA 0.043 4.781 4.740 -0.004 0.000 0.236 106 N C -0.566 175.034 175.510 0.149 0.000 1.154 106 N CA -0.135 52.971 53.050 0.093 0.000 0.866 106 N CB 0.284 38.710 38.487 -0.101 0.000 1.093 106 N HN 0.309 nan 8.380 nan 0.000 0.515 107 S N 1.954 117.784 115.700 0.216 0.000 2.558 107 S HA -0.037 4.431 4.470 -0.004 0.000 0.293 107 S C 1.363 176.024 174.600 0.101 0.000 1.292 107 S CA -0.035 58.268 58.200 0.171 0.000 1.063 107 S CB 0.391 63.661 63.200 0.118 0.000 0.831 107 S HN 0.538 nan 8.310 nan 0.000 0.499 108 N N 1.070 119.828 118.700 0.096 0.000 2.171 108 N HA 0.154 4.891 4.740 -0.004 0.000 0.212 108 N C 0.912 176.455 175.510 0.055 0.000 1.184 108 N CA 0.401 53.485 53.050 0.057 0.000 0.888 108 N CB -0.293 38.215 38.487 0.035 0.000 1.038 108 N HN 0.796 nan 8.380 nan 0.000 0.517 109 G N 0.354 109.209 108.800 0.090 0.000 2.233 109 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.270 109 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.270 109 G C -0.203 174.710 174.900 0.021 0.000 1.011 109 G CA 0.545 45.713 45.100 0.113 0.000 0.762 109 G HN 0.325 nan 8.290 nan 0.000 0.511 110 V N 1.002 120.894 119.914 -0.036 0.000 2.529 110 V HA 0.161 4.279 4.120 -0.004 0.000 0.292 110 V C 0.834 176.647 176.094 -0.469 0.000 1.028 110 V CA 0.061 62.267 62.300 -0.156 0.000 1.074 110 V CB 1.454 33.225 31.823 -0.086 0.000 0.958 110 V HN 0.415 nan 8.190 nan 0.000 0.481 111 D N 5.216 125.255 120.400 -0.602 0.000 2.416 111 D HA 0.089 4.726 4.640 -0.004 0.000 0.240 111 D C 1.123 177.096 176.300 -0.546 0.000 1.250 111 D CA -0.274 53.080 54.000 -1.076 0.000 0.967 111 D CB 0.561 41.031 40.800 -0.550 0.000 1.059 111 D HN 0.597 nan 8.370 nan 0.000 0.512 112 I N 0.436 120.734 120.570 -0.454 0.000 3.251 112 I HA 0.027 4.194 4.170 -0.004 0.000 0.277 112 I C 0.870 176.984 176.117 -0.005 0.000 1.268 112 I CA 0.102 61.337 61.300 -0.108 0.000 1.449 112 I CB -0.014 37.996 38.000 0.017 0.000 1.083 112 I HN 0.029 nan 8.210 nan 0.000 0.464 113 N N 1.401 120.127 118.700 0.043 0.000 2.392 113 N HA 0.022 4.759 4.740 -0.004 0.000 0.177 113 N C 0.943 176.481 175.510 0.048 0.000 1.066 113 N CA 0.451 53.556 53.050 0.091 0.000 0.895 113 N CB 0.020 38.612 38.487 0.175 0.000 0.988 113 N HN 0.484 nan 8.380 nan 0.000 0.457 114 N N -0.365 118.343 118.700 0.014 0.000 2.273 114 N HA 0.131 4.869 4.740 -0.004 0.000 0.192 114 N C 0.665 176.164 175.510 -0.018 0.000 1.132 114 N CA 0.263 53.316 53.050 0.005 0.000 0.887 114 N CB 1.725 40.221 38.487 0.014 0.000 1.048 114 N HN 0.088 nan 8.380 nan 0.000 0.490 115 G N -0.219 108.555 108.800 -0.043 0.000 2.766 115 G HA2 0.468 4.425 3.960 -0.004 0.000 0.288 115 G HA3 0.468 4.425 3.960 -0.004 0.000 0.288 115 G C -0.877 173.999 174.900 -0.040 0.000 1.408 115 G CA -0.312 44.761 45.100 -0.044 0.000 0.852 115 G HN 0.069 nan 8.290 nan 0.000 0.487 116 S N -1.609 114.072 115.700 -0.032 0.000 2.672 116 S HA 0.909 5.377 4.470 -0.004 0.000 0.276 116 S C 0.335 174.915 174.600 -0.034 0.000 1.207 116 S CA 0.265 58.451 58.200 -0.024 0.000 1.002 116 S CB 1.517 64.709 63.200 -0.015 0.000 0.998 116 S HN 2.558 nan 8.310 nan 0.000 0.542 117 G N -0.659 108.126 108.800 -0.025 0.000 2.340 117 G HA2 0.273 4.231 3.960 -0.004 0.000 0.527 117 G HA3 0.273 4.231 3.960 -0.004 0.000 0.527 117 G C -1.592 173.298 174.900 -0.017 0.000 1.381 117 G CA -0.515 44.569 45.100 -0.026 0.000 1.001 117 G HN 1.251 nan 8.290 nan 0.000 0.626 118 V N 1.010 120.917 119.914 -0.011 0.000 2.370 118 V HA 0.573 4.691 4.120 -0.004 0.000 0.279 118 V C 0.445 176.547 176.094 0.013 0.000 1.029 118 V CA -0.683 61.618 62.300 0.003 0.000 0.870 118 V CB 1.260 33.081 31.823 -0.002 0.000 0.984 118 V HN 0.933 nan 8.190 nan 0.000 0.451 119 L N 6.723 127.969 121.223 0.038 0.000 2.331 119 L HA 0.437 4.774 4.340 -0.004 0.000 0.278 119 L C -0.039 176.892 176.870 0.102 0.000 1.106 119 L CA 0.321 55.204 54.840 0.072 0.000 0.824 119 L CB 0.408 42.539 42.059 0.121 0.000 1.142 119 L HN 0.580 nan 8.230 nan 0.000 0.443 120 K N 4.624 125.094 120.400 0.118 0.000 2.323 120 K HA 0.696 5.013 4.320 -0.004 0.000 0.259 120 K C -1.615 175.126 176.600 0.234 0.000 0.947 120 K CA -0.755 55.635 56.287 0.171 0.000 0.819 120 K CB 2.537 35.111 32.500 0.123 0.000 1.109 120 K HN 0.442 nan 8.250 nan 0.000 0.429 121 V N 3.370 123.455 119.914 0.285 0.000 2.668 121 V HA 0.223 4.340 4.120 -0.004 0.000 0.304 121 V C -1.041 175.159 176.094 0.176 0.000 1.071 121 V CA -0.816 61.625 62.300 0.235 0.000 0.894 121 V CB 1.508 33.461 31.823 0.216 0.000 1.008 121 V HN 1.057 nan 8.190 nan 0.000 0.425 122 C N 7.028 126.299 119.300 -0.049 0.000 2.585 122 C HA 0.534 4.992 4.460 -0.004 0.000 0.406 122 C C 1.138 176.114 174.990 -0.024 0.000 1.312 122 C CA 0.219 59.030 59.018 -0.344 0.000 1.924 122 C CB -0.479 26.975 27.740 -0.477 0.000 2.578 122 C HN 0.981 nan 8.230 nan 0.000 0.580 123 F N 1.694 121.591 119.950 -0.089 0.000 2.789 123 F HA 0.532 5.056 4.527 -0.004 0.000 0.320 123 F C -0.022 175.765 175.800 -0.022 0.000 1.079 123 F CA -0.355 57.620 58.000 -0.043 0.000 1.205 123 F CB -0.032 38.940 39.000 -0.046 0.000 1.046 123 F HN 0.361 nan 8.300 nan 0.000 0.586 124 D N 0.836 120.923 120.400 -0.522 0.000 2.756 124 D HA 0.541 5.179 4.640 -0.004 0.000 0.226 124 D C -1.192 174.949 176.300 -0.265 0.000 1.186 124 D CA -0.245 53.575 54.000 -0.300 0.000 0.845 124 D CB 3.017 43.624 40.800 -0.321 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.727 122.180 120.570 -0.195 0.000 2.410 125 I HA 0.362 4.530 4.170 -0.004 0.000 0.286 125 I C -0.715 175.269 176.117 -0.222 0.000 1.009 125 I CA -0.877 60.244 61.300 -0.299 0.000 1.111 125 I CB 1.941 39.755 38.000 -0.311 0.000 1.262 125 I HN -0.047 nan 8.210 nan 0.000 0.443 126 V N 4.887 124.666 119.914 -0.225 0.000 2.407 126 V HA 0.386 4.504 4.120 -0.004 0.000 0.291 126 V C 0.082 176.088 176.094 -0.147 0.000 1.018 126 V CA -0.420 61.793 62.300 -0.146 0.000 0.842 126 V CB 1.761 33.521 31.823 -0.105 0.000 0.996 126 V HN 0.692 nan 8.190 nan 0.000 0.426 127 T N 3.793 118.276 114.554 -0.119 0.000 2.829 127 T HA 0.612 4.960 4.350 -0.004 0.000 0.282 127 T C 0.253 174.913 174.700 -0.067 0.000 0.990 127 T CA -0.377 61.665 62.100 -0.098 0.000 1.028 127 T CB 1.402 70.218 68.868 -0.086 0.000 0.951 127 T HN 0.883 nan 8.240 nan 0.000 0.460 128 T N -0.532 113.990 114.554 -0.053 0.000 2.908 128 T HA 0.730 5.077 4.350 -0.004 0.000 0.290 128 T C 0.504 175.187 174.700 -0.028 0.000 1.034 128 T CA -0.880 61.197 62.100 -0.039 0.000 1.010 128 T CB 1.579 70.427 68.868 -0.033 0.000 1.068 128 T HN 0.553 nan 8.240 nan 0.000 0.481 129 S N 0.842 116.528 115.700 -0.023 0.000 2.552 129 S HA 0.542 5.009 4.470 -0.004 0.000 0.271 129 S C 1.847 176.439 174.600 -0.014 0.000 1.168 129 S CA -0.192 57.998 58.200 -0.017 0.000 1.026 129 S CB -0.204 62.986 63.200 -0.016 0.000 1.120 129 S HN 1.160 nan 8.310 nan 0.000 0.514 130 G N -0.193 108.601 108.800 -0.010 0.000 2.471 130 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.219 130 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.219 130 G C 1.235 176.130 174.900 -0.009 0.000 1.125 130 G CA 1.243 46.338 45.100 -0.008 0.000 0.775 130 G HN 0.986 nan 8.290 nan 0.000 0.548 131 T N -4.203 110.344 114.554 -0.011 0.000 2.955 131 T HA 0.527 4.874 4.350 -0.004 0.000 0.251 131 T C 0.906 175.598 174.700 -0.014 0.000 1.002 131 T CA 0.888 62.981 62.100 -0.011 0.000 0.970 131 T CB 1.188 70.050 68.868 -0.010 0.000 1.091 131 T HN 0.627 nan 8.240 nan 0.000 0.495 132 G N 0.598 109.387 108.800 -0.018 0.000 2.554 132 G HA2 0.505 4.462 3.960 -0.004 0.000 0.306 132 G HA3 0.505 4.462 3.960 -0.004 0.000 0.306 132 G C -1.754 173.128 174.900 -0.029 0.000 1.320 132 G CA -0.500 44.586 45.100 -0.023 0.000 0.800 132 G HN 0.210 nan 8.290 nan 0.000 0.481 133 V N 1.140 121.032 119.914 -0.036 0.000 2.555 133 V HA 0.366 4.484 4.120 -0.004 0.000 0.286 133 V C 1.631 177.702 176.094 -0.038 0.000 1.044 133 V CA 0.850 63.124 62.300 -0.043 0.000 1.026 133 V CB 0.937 32.727 31.823 -0.055 0.000 0.981 133 V HN 1.101 nan 8.190 nan 0.000 0.480 134 T N -0.215 114.315 114.554 -0.039 0.000 3.034 134 T HA 0.204 4.552 4.350 -0.004 0.000 0.248 134 T C 0.597 175.276 174.700 -0.036 0.000 1.040 134 T CA 0.516 62.595 62.100 -0.034 0.000 1.107 134 T CB 0.317 69.167 68.868 -0.029 0.000 0.932 134 T HN 0.834 nan 8.240 nan 0.000 0.474 135 S N -0.265 115.407 115.700 -0.046 0.000 2.588 135 S HA 0.641 5.108 4.470 -0.004 0.000 0.269 135 S C -1.366 173.199 174.600 -0.059 0.000 1.157 135 S CA -0.788 57.384 58.200 -0.046 0.000 0.824 135 S CB 1.887 65.062 63.200 -0.041 0.000 1.126 135 S HN 0.202 nan 8.310 nan 0.000 0.464 136 T N 1.391 115.914 114.554 -0.052 0.000 2.912 136 T HA 0.687 5.035 4.350 -0.004 0.000 0.299 136 T C -1.328 173.346 174.700 -0.043 0.000 1.052 136 T CA -0.758 61.309 62.100 -0.055 0.000 0.996 136 T CB 1.723 70.565 68.868 -0.042 0.000 1.070 136 T HN 0.788 nan 8.240 nan 0.000 0.465 137 K N 3.370 123.739 120.400 -0.051 0.000 2.541 137 K HA 0.505 4.823 4.320 -0.004 0.000 0.250 137 K C -2.847 173.738 176.600 -0.025 0.000 0.950 137 K CA -2.158 54.108 56.287 -0.035 0.000 0.805 137 K CB 1.853 34.329 32.500 -0.041 0.000 1.166 137 K HN 0.249 nan 8.250 nan 0.000 0.430 138 P HA 0.127 nan 4.420 nan 0.000 0.277 138 P C -0.148 177.164 177.300 0.021 0.000 1.240 138 P CA -0.530 62.585 63.100 0.026 0.000 0.798 138 P CB 0.685 32.407 31.700 0.037 0.000 0.979 139 I N 1.752 122.344 120.570 0.037 0.000 2.634 139 I HA 0.024 4.192 4.170 -0.004 0.000 0.284 139 I C 0.950 177.089 176.117 0.038 0.000 1.124 139 I CA -0.356 60.969 61.300 0.041 0.000 1.417 139 I CB 0.497 38.529 38.000 0.053 0.000 1.396 139 I HN 0.099 nan 8.210 nan 0.000 0.571 140 V N 6.858 126.789 119.914 0.028 0.000 2.763 140 V HA -0.052 4.066 4.120 -0.004 0.000 0.306 140 V C 0.587 176.691 176.094 0.016 0.000 1.059 140 V CA -0.198 62.113 62.300 0.017 0.000 1.138 140 V CB 0.385 32.217 31.823 0.015 0.000 0.940 140 V HN 0.684 nan 8.190 nan 0.000 0.489 141 Q N 2.719 122.521 119.800 0.003 0.000 2.360 141 Q HA 0.324 4.662 4.340 -0.004 0.000 0.254 141 Q C -0.364 175.633 176.000 -0.006 0.000 0.975 141 Q CA -0.212 55.589 55.803 -0.004 0.000 0.912 141 Q CB 1.160 29.886 28.738 -0.021 0.000 1.212 141 Q HN 0.763 nan 8.270 nan 0.000 0.452 142 T N 1.697 116.251 114.554 -0.001 0.000 2.767 142 T HA 0.290 4.638 4.350 -0.004 0.000 0.288 142 T C -0.078 174.617 174.700 -0.009 0.000 0.963 142 T CA -0.419 61.680 62.100 -0.002 0.000 1.019 142 T CB 0.971 69.842 68.868 0.005 0.000 0.923 142 T HN 0.303 nan 8.240 nan 0.000 0.468 143 S N 2.757 118.451 115.700 -0.010 0.000 2.438 143 S HA 0.382 4.850 4.470 -0.004 0.000 0.316 143 S C 0.188 174.782 174.600 -0.009 0.000 1.084 143 S CA -0.716 57.477 58.200 -0.012 0.000 1.107 143 S CB 0.775 63.968 63.200 -0.013 0.000 0.981 143 S HN 0.651 nan 8.310 nan 0.000 0.466 144 T N 5.282 119.829 114.554 -0.011 0.000 2.781 144 T HA 0.496 4.844 4.350 -0.004 0.000 0.305 144 T C -0.198 174.497 174.700 -0.008 0.000 1.001 144 T CA -0.276 61.819 62.100 -0.008 0.000 0.950 144 T CB -0.155 68.708 68.868 -0.007 0.000 0.955 144 T HN 0.361 nan 8.240 nan 0.000 0.471 145 L N 2.071 123.290 121.223 -0.006 0.000 2.279 145 L HA 0.595 4.932 4.340 -0.004 0.000 0.262 145 L C 0.928 177.795 176.870 -0.004 0.000 1.019 145 L CA -0.988 53.848 54.840 -0.006 0.000 0.823 145 L CB 1.796 43.850 42.059 -0.007 0.000 1.358 145 L HN 0.385 nan 8.230 nan 0.000 0.432 146 D N -0.344 120.053 120.400 -0.004 0.000 2.799 146 D HA 0.035 4.673 4.640 -0.004 0.000 0.267 146 D C 0.191 176.488 176.300 -0.005 0.000 1.468 146 D CA 0.504 54.502 54.000 -0.003 0.000 1.077 146 D CB 0.648 41.447 40.800 -0.003 0.000 1.065 146 D HN 0.301 nan 8.370 nan 0.000 0.359 147 S N -0.220 115.477 115.700 -0.005 0.000 2.449 147 S HA 0.610 5.078 4.470 -0.004 0.000 0.310 147 S C -0.526 174.069 174.600 -0.008 0.000 1.096 147 S CA -0.670 57.526 58.200 -0.007 0.000 1.095 147 S CB 0.233 63.429 63.200 -0.007 0.000 1.007 147 S HN 0.189 nan 8.310 nan 0.000 0.474 148 I N 3.527 124.092 120.570 -0.009 0.000 2.404 148 I HA 0.365 4.532 4.170 -0.004 0.000 0.293 148 I C 0.003 176.114 176.117 -0.011 0.000 0.992 148 I CA -0.500 60.794 61.300 -0.009 0.000 1.149 148 I CB 2.049 40.044 38.000 -0.010 0.000 1.315 148 I HN 0.534 nan 8.210 nan 0.000 0.446 149 S N 6.065 121.758 115.700 -0.011 0.000 2.474 149 S HA 0.653 5.120 4.470 -0.004 0.000 0.321 149 S C -0.976 173.617 174.600 -0.011 0.000 1.080 149 S CA -0.474 57.719 58.200 -0.012 0.000 1.106 149 S CB 1.135 64.328 63.200 -0.011 0.000 0.984 149 S HN 0.431 nan 8.310 nan 0.000 0.464 150 V N 5.285 125.192 119.914 -0.013 0.000 2.962 150 V HA 0.546 4.663 4.120 -0.004 0.000 0.313 150 V C -0.073 176.013 176.094 -0.013 0.000 1.099 150 V CA -0.698 61.595 62.300 -0.012 0.000 0.971 150 V CB 2.290 34.106 31.823 -0.012 0.000 1.028 150 V HN 0.969 nan 8.190 nan 0.000 0.430 151 N N 1.797 120.490 118.700 -0.012 0.000 2.245 151 N HA 0.148 4.886 4.740 -0.004 0.000 0.185 151 N C -0.222 175.281 175.510 -0.012 0.000 1.036 151 N CA 0.930 53.973 53.050 -0.012 0.000 0.857 151 N CB 0.194 38.675 38.487 -0.011 0.000 1.015 151 N HN 0.733 nan 8.380 nan 0.000 0.436 152 D N -0.181 120.213 120.400 -0.011 0.000 2.601 152 D HA 0.323 4.961 4.640 -0.004 0.000 0.230 152 D C -0.752 175.541 176.300 -0.010 0.000 1.106 152 D CA -0.319 53.675 54.000 -0.011 0.000 0.873 152 D CB 2.938 43.732 40.800 -0.010 0.000 1.515 152 D HN -0.051 nan 8.370 nan 0.000 0.468 153 M N 0.782 120.376 119.600 -0.010 0.000 2.386 153 M HA 0.328 4.806 4.480 -0.004 0.000 0.293 153 M C -1.704 174.591 176.300 -0.008 0.000 1.120 153 M CA -0.220 55.075 55.300 -0.010 0.000 0.909 153 M CB 2.307 34.901 32.600 -0.010 0.000 1.661 153 M HN 0.144 nan 8.290 nan 0.000 0.452 154 T N 3.552 118.101 114.554 -0.008 0.000 2.792 154 T HA 0.610 4.958 4.350 -0.004 0.000 0.280 154 T C -1.059 173.637 174.700 -0.007 0.000 0.990 154 T CA -0.521 61.575 62.100 -0.007 0.000 0.960 154 T CB 1.548 70.412 68.868 -0.007 0.000 0.939 154 T HN 0.462 nan 8.240 nan 0.000 0.439 155 V N 3.400 123.310 119.914 -0.006 0.000 2.384 155 V HA 0.309 4.426 4.120 -0.004 0.000 0.287 155 V C 1.186 177.277 176.094 -0.005 0.000 1.020 155 V CA -0.494 61.802 62.300 -0.006 0.000 0.850 155 V CB 1.590 33.410 31.823 -0.005 0.000 0.987 155 V HN 1.092 nan 8.190 nan 0.000 0.436 156 S N 2.877 118.574 115.700 -0.006 0.000 2.470 156 S HA 0.131 4.599 4.470 -0.004 0.000 0.222 156 S C 1.237 175.835 174.600 -0.004 0.000 1.024 156 S CA 0.480 58.677 58.200 -0.005 0.000 0.931 156 S CB 0.336 63.532 63.200 -0.007 0.000 0.791 156 S HN 0.819 nan 8.310 nan 0.000 0.513 157 G N 1.021 109.819 108.800 -0.003 0.000 3.226 157 G HA2 0.609 4.566 3.960 -0.004 0.000 0.190 157 G HA3 0.609 4.566 3.960 -0.004 0.000 0.190 157 G C -0.399 174.501 174.900 -0.001 0.000 1.988 157 G CA -0.209 44.889 45.100 -0.002 0.000 0.859 157 G HN 0.448 nan 8.290 nan 0.000 0.631 158 S N -1.093 114.606 115.700 -0.000 0.000 2.588 158 S HA 0.563 5.031 4.470 -0.004 0.000 0.275 158 S C -1.014 173.586 174.600 -0.000 0.000 1.130 158 S CA -0.395 57.805 58.200 0.000 0.000 0.855 158 S CB 1.838 65.039 63.200 0.002 0.000 1.116 158 S HN 0.374 nan 8.310 nan 0.000 0.472 159 I N 1.976 122.546 120.570 -0.000 0.000 2.336 159 I HA 0.293 4.461 4.170 -0.004 0.000 0.292 159 I C -0.532 175.585 176.117 0.000 0.000 0.991 159 I CA -0.448 60.851 61.300 -0.001 0.000 1.227 159 I CB 1.192 39.190 38.000 -0.002 0.000 1.366 159 I HN 0.553 nan 8.210 nan 0.000 0.466 160 D N 6.896 127.296 120.400 0.000 0.000 2.359 160 D HA 0.410 5.048 4.640 -0.004 0.000 0.230 160 D C -0.508 175.792 176.300 -0.000 0.000 1.118 160 D CA -0.359 53.642 54.000 0.001 0.000 0.844 160 D CB 1.064 41.866 40.800 0.003 0.000 1.059 160 D HN 0.307 nan 8.370 nan 0.000 0.493 161 V N 1.688 121.601 119.914 -0.002 0.000 2.994 161 V HA 0.772 4.889 4.120 -0.004 0.000 0.318 161 V C -2.363 173.728 176.094 -0.005 0.000 1.085 161 V CA -2.172 60.125 62.300 -0.005 0.000 0.998 161 V CB 1.047 32.865 31.823 -0.008 0.000 1.063 161 V HN 0.412 nan 8.190 nan 0.000 0.447 162 P HA 0.362 nan 4.420 nan 0.000 0.267 162 P C -0.958 176.335 177.300 -0.012 0.000 1.200 162 P CA 0.059 63.154 63.100 -0.009 0.000 0.772 162 P CB 0.693 32.383 31.700 -0.016 0.000 0.855 163 V N 3.403 123.317 119.914 0.000 0.000 2.638 163 V HA 0.351 4.468 4.120 -0.004 0.000 0.306 163 V C -0.209 175.905 176.094 0.032 0.000 1.052 163 V CA -0.545 61.762 62.300 0.011 0.000 0.885 163 V CB 1.768 33.604 31.823 0.022 0.000 0.999 163 V HN 0.477 nan 8.190 nan 0.000 0.424 164 Q N 1.827 121.657 119.800 0.050 0.000 2.377 164 Q HA 0.743 5.080 4.340 -0.004 0.000 0.271 164 Q C -0.606 175.591 176.000 0.327 0.000 1.077 164 Q CA -0.694 55.199 55.803 0.150 0.000 0.820 164 Q CB 2.944 31.738 28.738 0.093 0.000 1.347 164 Q HN 0.935 nan 8.270 nan 0.000 0.444 165 T N -0.932 113.810 114.554 0.313 0.000 2.916 165 T HA 0.797 5.145 4.350 -0.004 0.000 0.292 165 T C -1.131 173.611 174.700 0.070 0.000 1.055 165 T CA -0.832 61.402 62.100 0.223 0.000 1.009 165 T CB 1.520 70.449 68.868 0.102 0.000 1.118 165 T HN 0.387 nan 8.240 nan 0.000 0.497 166 L N 0.979 122.084 121.223 -0.196 0.000 2.526 166 L HA 0.654 4.991 4.340 -0.004 0.000 0.263 166 L C -0.926 175.819 176.870 -0.210 0.000 0.943 166 L CA -0.117 54.520 54.840 -0.339 0.000 0.859 166 L CB 2.422 43.934 42.059 -0.912 0.000 1.313 166 L HN 0.950 nan 8.230 nan 0.000 0.406 167 T N 4.019 118.511 114.554 -0.103 0.000 2.794 167 T HA 0.700 5.048 4.350 -0.004 0.000 0.280 167 T C -0.811 173.875 174.700 -0.023 0.000 0.987 167 T CA -0.374 61.703 62.100 -0.038 0.000 0.993 167 T CB 1.445 70.309 68.868 -0.007 0.000 0.939 167 T HN 0.365 nan 8.240 nan 0.000 0.449 168 V N 3.596 123.518 119.914 0.014 0.000 2.409 168 V HA 0.307 4.425 4.120 -0.004 0.000 0.291 168 V C 0.188 176.331 176.094 0.082 0.000 1.020 168 V CA -0.883 61.444 62.300 0.045 0.000 0.848 168 V CB 1.743 33.600 31.823 0.056 0.000 0.990 168 V HN 0.788 nan 8.190 nan 0.000 0.430 169 E N 3.433 123.676 120.200 0.073 0.000 1.814 169 E HA 0.257 4.604 4.350 -0.004 0.000 0.264 169 E C 0.958 177.615 176.600 0.094 0.000 1.179 169 E CA -0.005 56.441 56.400 0.077 0.000 0.972 169 E CB 1.448 31.181 29.700 0.054 0.000 1.077 169 E HN 0.806 nan 8.360 nan 0.000 0.417 170 A N 2.707 125.595 122.820 0.113 0.000 2.067 170 A HA 0.254 4.572 4.320 -0.004 0.000 0.217 170 A C 1.071 178.723 177.584 0.115 0.000 1.156 170 A CA 0.941 53.058 52.037 0.133 0.000 0.683 170 A CB 0.084 19.177 19.000 0.155 0.000 0.808 170 A HN 0.648 nan 8.150 nan 0.000 0.455 171 G N -1.473 107.374 108.800 0.078 0.000 2.484 171 G HA2 0.103 4.061 3.960 -0.004 0.000 0.685 171 G HA3 0.103 4.061 3.960 -0.004 0.000 0.685 171 G C -0.127 174.774 174.900 0.001 0.000 1.294 171 G CA -0.269 44.858 45.100 0.047 0.000 0.879 171 G HN 0.677 nan 8.290 nan 0.000 0.646 172 N N -0.798 117.886 118.700 -0.026 0.000 2.753 172 N HA -0.246 4.491 4.740 -0.004 0.000 0.251 172 N C 1.641 177.096 175.510 -0.092 0.000 1.097 172 N CA 2.623 55.624 53.050 -0.082 0.000 0.786 172 N CB -1.028 37.366 38.487 -0.154 0.000 1.137 172 N HN 2.659 nan 8.380 nan 0.000 0.566 173 G N -0.501 108.276 108.800 -0.038 0.000 2.194 173 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.236 173 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.236 173 G C -0.066 174.843 174.900 0.015 0.000 0.987 173 G CA 0.298 45.388 45.100 -0.017 0.000 0.635 173 G HN 0.394 nan 8.290 nan 0.000 0.520 174 L N 1.618 122.848 121.223 0.012 0.000 2.367 174 L HA 0.658 4.996 4.340 -0.004 0.000 0.275 174 L C 0.261 177.218 176.870 0.144 0.000 1.129 174 L CA 0.075 54.961 54.840 0.076 0.000 0.839 174 L CB 0.811 42.914 42.059 0.074 0.000 1.133 174 L HN 0.369 nan 8.230 nan 0.000 0.453 175 Q N 5.537 125.467 119.800 0.217 0.000 2.353 175 Q HA 0.640 4.978 4.340 -0.004 0.000 0.268 175 Q C -1.476 174.712 176.000 0.313 0.000 1.045 175 Q CA -0.680 55.266 55.803 0.237 0.000 0.811 175 Q CB 2.469 31.352 28.738 0.242 0.000 1.305 175 Q HN 0.584 nan 8.270 nan 0.000 0.447 176 L N 1.626 122.992 121.223 0.239 0.000 2.365 176 L HA 0.485 4.822 4.340 -0.004 0.000 0.273 176 L C -0.504 176.443 176.870 0.128 0.000 1.000 176 L CA -0.909 54.043 54.840 0.187 0.000 0.819 176 L CB 1.868 44.013 42.059 0.142 0.000 1.284 176 L HN 0.452 nan 8.230 nan 0.000 0.418 177 Q N 3.821 123.696 119.800 0.126 0.000 2.357 177 Q HA 0.488 4.826 4.340 -0.004 0.000 0.266 177 Q C -1.662 174.344 176.000 0.011 0.000 1.021 177 Q CA -0.724 55.132 55.803 0.088 0.000 0.784 177 Q CB 1.772 30.629 28.738 0.198 0.000 1.243 177 Q HN 0.510 nan 8.270 nan 0.000 0.465 178 L N 2.576 123.767 121.223 -0.052 0.000 2.317 178 L HA 0.569 4.906 4.340 -0.004 0.000 0.281 178 L C 0.087 177.010 176.870 0.089 0.000 1.024 178 L CA -0.227 54.600 54.840 -0.022 0.000 0.810 178 L CB 2.045 44.037 42.059 -0.111 0.000 1.240 178 L HN 0.419 nan 8.230 nan 0.000 0.427 179 T N 2.454 117.092 114.554 0.141 0.000 2.840 179 T HA 0.395 4.743 4.350 -0.004 0.000 0.287 179 T C -0.630 174.154 174.700 0.139 0.000 0.991 179 T CA -0.740 61.461 62.100 0.168 0.000 0.964 179 T CB 1.280 70.190 68.868 0.071 0.000 0.954 179 T HN 0.429 nan 8.240 nan 0.000 0.438 180 K N 3.221 123.710 120.400 0.148 0.000 2.274 180 K HA 0.505 4.822 4.320 -0.004 0.000 0.262 180 K C -0.848 175.710 176.600 -0.071 0.000 0.961 180 K CA -0.771 55.474 56.287 -0.069 0.000 0.833 180 K CB 0.797 33.063 32.500 -0.391 0.000 1.102 180 K HN 0.411 nan 8.250 nan 0.000 0.436 181 K N 2.804 123.163 120.400 -0.067 0.000 2.316 181 K HA 0.176 4.493 4.320 -0.004 0.000 0.251 181 K C -0.311 176.265 176.600 -0.040 0.000 0.934 181 K CA -0.940 55.323 56.287 -0.040 0.000 0.802 181 K CB 1.417 33.905 32.500 -0.020 0.000 1.171 181 K HN 0.799 nan 8.250 nan 0.000 0.426 182 N N 1.896 120.576 118.700 -0.034 0.000 2.693 182 N HA -0.255 4.483 4.740 -0.004 0.000 0.249 182 N C -0.398 175.086 175.510 -0.044 0.000 1.119 182 N CA 1.117 54.148 53.050 -0.030 0.000 0.717 182 N CB -1.251 37.227 38.487 -0.015 0.000 1.071 182 N HN 0.895 nan 8.380 nan 0.000 0.555 183 N N -1.296 117.360 118.700 -0.074 0.000 2.696 183 N HA -0.251 4.486 4.740 -0.004 0.000 0.249 183 N C 0.017 175.485 175.510 -0.071 0.000 1.090 183 N CA 1.747 54.738 53.050 -0.099 0.000 0.716 183 N CB -0.858 37.584 38.487 -0.075 0.000 1.020 183 N HN 0.803 nan 8.380 nan 0.000 0.548 184 D N -1.885 118.485 120.400 -0.050 0.000 2.712 184 D HA 0.148 4.786 4.640 -0.004 0.000 0.181 184 D C -0.511 175.828 176.300 0.065 0.000 1.434 184 D CA -0.121 53.894 54.000 0.024 0.000 1.446 184 D CB -0.319 40.503 40.800 0.037 0.000 1.609 184 D HN 0.110 nan 8.370 nan 0.000 0.340 185 L N 2.716 123.974 121.223 0.058 0.000 2.319 185 L HA 0.531 4.868 4.340 -0.004 0.000 0.280 185 L C -1.052 175.707 176.870 -0.185 0.000 1.099 185 L CA -0.212 54.621 54.840 -0.012 0.000 0.828 185 L CB 1.168 43.246 42.059 0.032 0.000 1.150 185 L HN -0.045 nan 8.230 nan 0.000 0.442 186 V N 6.937 126.610 119.914 -0.402 0.000 2.495 186 V HA 0.478 4.596 4.120 -0.004 0.000 0.298 186 V C 0.050 175.906 176.094 -0.396 0.000 1.031 186 V CA -0.548 61.472 62.300 -0.466 0.000 0.871 186 V CB 1.705 32.969 31.823 -0.931 0.000 0.988 186 V HN 0.594 nan 8.190 nan 0.000 0.432 187 I N 4.594 125.042 120.570 -0.203 0.000 2.378 187 I HA 0.462 4.630 4.170 -0.004 0.000 0.291 187 I C -0.592 175.453 176.117 -0.119 0.000 0.992 187 I CA -0.790 60.416 61.300 -0.156 0.000 1.154 187 I CB 2.037 39.971 38.000 -0.111 0.000 1.315 187 I HN 0.277 nan 8.210 nan 0.000 0.448 188 V N 7.057 126.878 119.914 -0.155 0.000 2.394 188 V HA 0.428 4.545 4.120 -0.004 0.000 0.282 188 V C 0.063 175.920 176.094 -0.394 0.000 1.031 188 V CA -0.661 61.503 62.300 -0.226 0.000 0.881 188 V CB 1.456 33.126 31.823 -0.255 0.000 0.982 188 V HN 0.665 nan 8.190 nan 0.000 0.451 189 R N 3.981 124.297 120.500 -0.307 0.000 2.295 189 R HA 0.556 4.893 4.340 -0.004 0.000 0.324 189 R C -1.287 174.755 176.300 -0.430 0.000 0.968 189 R CA -0.388 55.505 56.100 -0.346 0.000 0.837 189 R CB 1.307 31.562 30.300 -0.074 0.000 1.133 189 R HN 0.493 nan 8.270 nan 0.000 0.450 190 F N 2.984 122.748 119.950 -0.310 0.000 2.396 190 F HA 0.424 4.949 4.527 -0.003 0.000 0.343 190 F C 0.211 175.646 175.800 -0.608 0.000 1.104 190 F CA -0.107 57.765 58.000 -0.214 0.000 1.161 190 F CB 0.489 39.501 39.000 0.019 0.000 1.146 190 F HN 0.330 nan 8.300 nan 0.000 0.522 191 F N -0.248 119.894 119.950 0.319 0.000 2.790 191 F HA 0.777 5.302 4.527 -0.005 0.000 0.337 191 F C 0.654 176.551 175.800 0.162 0.000 1.163 191 F CA -0.676 57.444 58.000 0.200 0.000 0.997 191 F CB 0.911 39.990 39.000 0.131 0.000 1.437 191 F HN 0.705 nan 8.300 nan 0.000 0.512 192 G N 0.480 109.492 108.800 0.352 0.000 2.681 192 G HA2 0.145 4.103 3.960 -0.004 0.000 0.220 192 G HA3 0.145 4.103 3.960 -0.004 0.000 0.220 192 G C -1.190 173.792 174.900 0.136 0.000 1.353 192 G CA -0.471 44.744 45.100 0.192 0.000 0.872 192 G HN 0.908 nan 8.290 nan 0.000 0.557 193 S N -1.265 114.475 115.700 0.068 0.000 2.614 193 S HA 0.591 5.059 4.470 -0.004 0.000 0.275 193 S C -0.216 174.358 174.600 -0.043 0.000 1.161 193 S CA -0.304 57.914 58.200 0.030 0.000 0.969 193 S CB 2.011 65.226 63.200 0.025 0.000 1.059 193 S HN 1.205 nan 8.310 nan 0.000 0.482 194 V N 3.363 123.216 119.914 -0.101 0.000 2.539 194 V HA 0.861 4.978 4.120 -0.004 0.000 0.292 194 V C 0.156 176.089 176.094 -0.267 0.000 1.045 194 V CA -0.345 61.811 62.300 -0.241 0.000 0.945 194 V CB 1.583 33.134 31.823 -0.452 0.000 0.993 194 V HN 1.024 nan 8.190 nan 0.000 0.464 195 S N 2.014 117.549 115.700 -0.275 0.000 2.607 195 S HA 0.546 5.014 4.470 -0.004 0.000 0.273 195 S C -0.500 173.951 174.600 -0.247 0.000 1.148 195 S CA -0.830 57.222 58.200 -0.247 0.000 0.833 195 S CB 1.271 64.377 63.200 -0.156 0.000 1.130 195 S HN 0.863 nan 8.310 nan 0.000 0.470 196 N N -0.661 117.911 118.700 -0.214 0.000 2.708 196 N HA -0.172 4.565 4.740 -0.004 0.000 0.255 196 N C -1.169 174.250 175.510 -0.152 0.000 1.046 196 N CA 0.847 53.812 53.050 -0.142 0.000 0.715 196 N CB -1.391 37.062 38.487 -0.056 0.000 0.895 196 N HN 0.735 nan 8.380 nan 0.000 0.545 197 I N -0.072 120.278 120.570 -0.367 0.000 2.802 197 I HA 0.354 4.522 4.170 -0.004 0.000 0.298 197 I C -1.091 174.574 176.117 -0.753 0.000 1.176 197 I CA -0.418 60.588 61.300 -0.490 0.000 1.025 197 I CB 1.987 39.505 38.000 -0.803 0.000 1.243 197 I HN 0.103 nan 8.210 nan 0.000 0.424 198 Q N 4.519 123.674 119.800 -1.075 0.000 2.399 198 Q HA 0.467 4.804 4.340 -0.004 0.000 0.276 198 Q C -1.062 174.624 176.000 -0.524 0.000 1.098 198 Q CA -1.240 53.957 55.803 -1.009 0.000 0.827 198 Q CB 2.065 29.787 28.738 -1.693 0.000 1.386 198 Q HN 0.549 nan 8.270 nan 0.000 0.443 199 K N -0.338 119.910 120.400 -0.254 0.000 2.524 199 K HA 0.157 4.475 4.320 -0.004 0.000 0.279 199 K C 0.646 176.902 176.600 -0.574 0.000 0.993 199 K CA 0.849 56.972 56.287 -0.273 0.000 1.030 199 K CB -0.012 32.472 32.500 -0.028 0.000 0.891 199 K HN 0.845 nan 8.250 nan 0.000 0.488 200 G N 2.101 110.142 108.800 -1.265 0.000 2.253 200 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.251 200 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.251 200 G C -0.631 174.149 174.900 -0.201 0.000 0.998 200 G CA -0.006 44.514 45.100 -0.966 0.000 0.621 200 G HN 0.640 nan 8.290 nan 0.000 0.524 201 W N 2.000 123.100 121.300 -0.333 0.000 2.238 201 W HA 0.646 5.303 4.660 -0.005 0.000 0.321 201 W C 0.312 176.748 176.519 -0.139 0.000 1.293 201 W CA -1.400 55.843 57.345 -0.171 0.000 1.204 201 W CB 0.157 29.539 29.460 -0.129 0.000 1.167 201 W HN 0.009 nan 8.180 nan 0.000 0.553 202 N N 3.041 121.800 118.700 0.098 0.000 2.518 202 N HA 0.121 4.858 4.740 -0.004 0.000 0.266 202 N C 0.379 175.948 175.510 0.097 0.000 1.196 202 N CA -0.208 52.876 53.050 0.058 0.000 0.947 202 N CB 0.427 38.934 38.487 0.032 0.000 1.098 202 N HN 0.030 nan 8.380 nan 0.000 0.450 203 M N 0.601 120.258 119.600 0.095 0.000 2.252 203 M HA 0.007 4.485 4.480 -0.004 0.000 0.333 203 M C 1.248 177.618 176.300 0.117 0.000 1.111 203 M CA 0.208 55.565 55.300 0.094 0.000 1.140 203 M CB -0.296 32.364 32.600 0.101 0.000 1.538 203 M HN 0.575 nan 8.290 nan 0.000 0.448 204 S N -0.043 115.706 115.700 0.082 0.000 2.634 204 S HA 0.293 4.760 4.470 -0.004 0.000 0.221 204 S C 0.815 175.469 174.600 0.090 0.000 0.952 204 S CA -0.099 58.147 58.200 0.076 0.000 0.930 204 S CB -0.321 62.892 63.200 0.022 0.000 0.780 204 S HN 0.839 nan 8.310 nan 0.000 0.498 205 G N 0.966 109.842 108.800 0.125 0.000 3.019 205 G HA2 0.498 4.455 3.960 -0.004 0.000 0.152 205 G HA3 0.498 4.455 3.960 -0.004 0.000 0.152 205 G C -0.642 174.364 174.900 0.176 0.000 1.320 205 G CA -0.587 44.581 45.100 0.114 0.000 1.013 205 G HN 0.300 nan 8.290 nan 0.000 0.593 206 T N 1.152 115.800 114.554 0.156 0.000 2.851 206 T HA 0.229 4.577 4.350 -0.004 0.000 0.298 206 T C -0.609 174.291 174.700 0.333 0.000 0.977 206 T CA -0.029 62.174 62.100 0.171 0.000 1.126 206 T CB 0.597 69.527 68.868 0.104 0.000 0.916 206 T HN 0.253 nan 8.240 nan 0.000 0.529 207 W N 2.112 123.434 121.300 0.036 0.000 2.161 207 W HA 0.366 5.023 4.660 -0.005 0.000 0.344 207 W C -0.007 176.543 176.519 0.051 0.000 1.262 207 W CA -1.284 56.090 57.345 0.048 0.000 1.270 207 W CB -0.042 29.446 29.460 0.047 0.000 1.126 207 W HN 0.272 nan 8.180 nan 0.000 0.598 208 V N 3.588 123.656 119.914 0.257 0.000 2.585 208 V HA -0.094 4.024 4.120 -0.004 0.000 0.296 208 V C 0.286 176.511 176.094 0.218 0.000 1.035 208 V CA -0.332 62.075 62.300 0.178 0.000 1.084 208 V CB -0.208 31.706 31.823 0.151 0.000 0.953 208 V HN 0.291 nan 8.190 nan 0.000 0.483 209 D N 3.275 123.784 120.400 0.181 0.000 2.449 209 D HA 0.021 4.659 4.640 -0.004 0.000 0.236 209 D C 1.209 177.674 176.300 0.274 0.000 1.149 209 D CA 0.075 54.203 54.000 0.214 0.000 0.878 209 D CB 0.451 41.372 40.800 0.203 0.000 1.198 209 D HN 0.486 nan 8.370 nan 0.000 0.446 210 R N 2.418 123.048 120.500 0.217 0.000 2.113 210 R HA -0.172 4.166 4.340 -0.004 0.000 0.244 210 R C -0.923 175.489 176.300 0.187 0.000 1.142 210 R CA 1.565 57.776 56.100 0.185 0.000 0.953 210 R CB -0.781 29.600 30.300 0.136 0.000 0.860 210 R HN 0.363 nan 8.270 nan 0.000 0.438 211 P HA -0.095 nan 4.420 nan 0.000 0.228 211 P C 0.143 177.417 177.300 -0.043 0.000 1.151 211 P CA 1.208 64.349 63.100 0.067 0.000 0.770 211 P CB 0.064 31.788 31.700 0.040 0.000 0.786 212 F N -1.473 118.547 119.950 0.116 0.000 2.678 212 F HA 0.198 4.723 4.527 -0.004 0.000 0.305 212 F C 1.215 177.148 175.800 0.223 0.000 1.090 212 F CA -0.393 57.703 58.000 0.161 0.000 1.272 212 F CB 0.122 39.217 39.000 0.158 0.000 1.060 212 F HN -0.383 nan 8.300 nan 0.000 0.576 213 R N 2.678 123.357 120.500 0.299 0.000 2.442 213 R HA 0.159 4.497 4.340 -0.004 0.000 0.291 213 R C -2.353 174.057 176.300 0.182 0.000 1.069 213 R CA -1.511 54.712 56.100 0.206 0.000 1.022 213 R CB -0.149 30.241 30.300 0.150 0.000 0.976 213 R HN -0.079 nan 8.270 nan 0.000 0.443 214 P HA 0.071 nan 4.420 nan 0.000 0.276 214 P C -0.285 177.059 177.300 0.073 0.000 1.244 214 P CA -0.190 62.982 63.100 0.120 0.000 0.801 214 P CB 1.176 32.850 31.700 -0.043 0.000 1.006 215 A N 1.510 124.380 122.820 0.084 0.000 1.969 215 A HA 0.257 4.575 4.320 -0.004 0.000 0.218 215 A C 1.188 178.794 177.584 0.037 0.000 1.169 215 A CA 1.592 53.663 52.037 0.057 0.000 0.635 215 A CB -0.793 18.241 19.000 0.057 0.000 0.810 215 A HN 0.747 nan 8.150 nan 0.000 0.445 216 A N -1.422 121.416 122.820 0.031 0.000 2.469 216 A HA 0.582 4.900 4.320 -0.004 0.000 0.299 216 A C -0.218 177.354 177.584 -0.020 0.000 1.098 216 A CA -0.294 51.750 52.037 0.011 0.000 0.737 216 A CB 0.857 19.870 19.000 0.021 0.000 1.312 216 A HN 0.901 nan 8.150 nan 0.000 0.414 217 V N 1.895 121.794 119.914 -0.024 0.000 2.617 217 V HA 0.191 4.308 4.120 -0.004 0.000 0.304 217 V C -0.591 175.465 176.094 -0.063 0.000 1.040 217 V CA 0.589 62.864 62.300 -0.042 0.000 1.149 217 V CB 0.598 32.416 31.823 -0.009 0.000 0.914 217 V HN 0.775 nan 8.190 nan 0.000 0.487 218 Q N 4.847 124.576 119.800 -0.117 0.000 2.331 218 Q HA 0.451 4.789 4.340 -0.004 0.000 0.267 218 Q C -0.594 175.369 176.000 -0.063 0.000 1.006 218 Q CA -0.224 55.498 55.803 -0.136 0.000 0.818 218 Q CB 1.955 30.486 28.738 -0.345 0.000 1.276 218 Q HN 0.793 nan 8.270 nan 0.000 0.450 219 S N 3.219 118.894 115.700 -0.043 0.000 2.430 219 S HA 0.526 4.994 4.470 -0.004 0.000 0.289 219 S C -0.018 174.576 174.600 -0.011 0.000 1.143 219 S CA -0.528 57.667 58.200 -0.007 0.000 1.067 219 S CB 0.365 63.423 63.200 -0.236 0.000 0.964 219 S HN 0.348 nan 8.310 nan 0.000 0.485 220 L N 3.716 125.007 121.223 0.112 0.000 2.325 220 L HA 0.498 4.836 4.340 -0.004 0.000 0.281 220 L C -0.465 176.467 176.870 0.103 0.000 1.004 220 L CA -0.967 53.957 54.840 0.140 0.000 0.823 220 L CB 1.464 43.687 42.059 0.272 0.000 1.236 220 L HN 0.304 nan 8.230 nan 0.000 0.415 221 V N 2.392 122.285 119.914 -0.034 0.000 2.583 221 V HA 0.594 4.711 4.120 -0.004 0.000 0.287 221 V C 0.789 176.675 176.094 -0.347 0.000 1.051 221 V CA -0.087 62.079 62.300 -0.224 0.000 1.010 221 V CB 1.151 32.862 31.823 -0.187 0.000 0.988 221 V HN 0.916 nan 8.190 nan 0.000 0.478 222 G N 2.332 110.478 108.800 -1.091 0.000 2.818 222 G HA2 0.571 4.528 3.960 -0.004 0.000 0.286 222 G HA3 0.571 4.528 3.960 -0.004 0.000 0.286 222 G C -1.509 172.792 174.900 -0.998 0.000 1.364 222 G CA -0.476 43.893 45.100 -1.217 0.000 0.938 222 G HN 0.736 nan 8.290 nan 0.000 0.490 223 H N -0.431 118.331 119.070 -0.514 0.000 2.637 223 H HA 0.490 5.044 4.556 -0.004 0.000 0.363 223 H C -1.200 174.090 175.328 -0.064 0.000 1.131 223 H CA -0.602 55.302 56.048 -0.240 0.000 1.183 223 H CB 1.899 31.606 29.762 -0.092 0.000 1.637 223 H HN 0.176 nan 8.280 nan 0.000 0.531 224 F N 2.288 121.950 119.950 -0.480 0.000 2.421 224 F HA 0.319 4.845 4.527 -0.002 0.000 0.358 224 F C 0.955 176.508 175.800 -0.410 0.000 1.115 224 F CA -0.389 57.445 58.000 -0.277 0.000 1.160 224 F CB 0.767 39.676 39.000 -0.152 0.000 1.123 224 F HN 0.529 nan 8.300 nan 0.000 0.508 225 A N 2.707 125.586 122.820 0.098 0.000 2.546 225 A HA 0.419 4.737 4.320 -0.004 0.000 0.243 225 A C 1.355 179.015 177.584 0.127 0.000 1.063 225 A CA 0.515 52.643 52.037 0.151 0.000 0.757 225 A CB -0.658 18.441 19.000 0.165 0.000 0.991 225 A HN 1.588 nan 8.150 nan 0.000 0.503 226 G N 2.020 110.922 108.800 0.170 0.000 2.168 226 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.263 226 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.263 226 G C 0.366 175.335 174.900 0.116 0.000 0.977 226 G CA 0.865 46.043 45.100 0.130 0.000 0.659 226 G HN 0.972 nan 8.290 nan 0.000 0.533 227 R N -0.920 119.655 120.500 0.125 0.000 2.939 227 R HA 0.502 4.839 4.340 -0.004 0.000 0.254 227 R C -0.215 176.213 176.300 0.214 0.000 1.123 227 R CA -0.811 55.353 56.100 0.107 0.000 1.020 227 R CB 0.711 31.044 30.300 0.055 0.000 1.206 227 R HN -0.045 nan 8.270 nan 0.000 0.491 228 D N 0.711 121.217 120.400 0.178 0.000 2.340 228 D HA 0.000 4.638 4.640 -0.004 0.000 0.220 228 D C 0.216 176.655 176.300 0.233 0.000 1.039 228 D CA 0.739 54.866 54.000 0.211 0.000 0.866 228 D CB 0.378 41.252 40.800 0.122 0.000 0.913 228 D HN 0.504 nan 8.370 nan 0.000 0.523 229 T N -1.755 112.933 114.554 0.223 0.000 2.952 229 T HA 0.668 5.015 4.350 -0.004 0.000 0.286 229 T C 0.264 175.156 174.700 0.320 0.000 1.024 229 T CA -0.746 61.520 62.100 0.276 0.000 1.029 229 T CB 2.253 71.299 68.868 0.297 0.000 1.094 229 T HN -0.031 nan 8.240 nan 0.000 0.515 230 S N 0.294 116.153 115.700 0.265 0.000 2.697 230 S HA 0.905 5.373 4.470 -0.004 0.000 0.289 230 S C -1.108 173.494 174.600 0.004 0.000 1.149 230 S CA -1.092 57.105 58.200 -0.005 0.000 0.850 230 S CB 1.372 64.554 63.200 -0.029 0.000 1.151 230 S HN 1.151 nan 8.310 nan 0.000 0.491 231 F N -1.463 118.251 119.950 -0.394 0.000 2.715 231 F HA 0.919 5.444 4.527 -0.003 0.000 0.318 231 F C -0.808 174.770 175.800 -0.371 0.000 1.141 231 F CA -1.129 56.597 58.000 -0.457 0.000 0.950 231 F CB 0.751 39.275 39.000 -0.793 0.000 1.374 231 F HN 1.052 nan 8.300 nan 0.000 0.477 232 H N -0.020 118.833 119.070 -0.361 0.000 2.928 232 H HA 0.804 5.358 4.556 -0.004 0.000 0.371 232 H C -1.479 173.751 175.328 -0.164 0.000 1.186 232 H CA -1.172 54.689 56.048 -0.311 0.000 1.134 232 H CB 1.992 31.636 29.762 -0.197 0.000 1.824 232 H HN 0.931 nan 8.280 nan 0.000 0.554 233 I N -0.914 119.696 120.570 0.066 0.000 2.740 233 I HA 0.556 4.723 4.170 -0.004 0.000 0.303 233 I C -1.094 175.193 176.117 0.284 0.000 1.044 233 I CA -0.916 60.448 61.300 0.108 0.000 1.064 233 I CB 2.169 40.288 38.000 0.198 0.000 1.249 233 I HN 0.462 nan 8.210 nan 0.000 0.433 234 D N 4.817 125.378 120.400 0.269 0.000 2.256 234 D HA 0.501 5.139 4.640 -0.004 0.000 0.240 234 D C -0.397 175.954 176.300 0.086 0.000 1.062 234 D CA 0.056 54.184 54.000 0.213 0.000 0.832 234 D CB 1.972 42.943 40.800 0.284 0.000 1.135 234 D HN 0.483 nan 8.370 nan 0.000 0.484 235 I N 2.962 123.530 120.570 -0.003 0.000 2.312 235 I HA 0.115 4.282 4.170 -0.004 0.000 0.291 235 I C 0.511 176.562 176.117 -0.110 0.000 1.031 235 I CA -0.547 60.703 61.300 -0.082 0.000 1.293 235 I CB 0.362 38.256 38.000 -0.177 0.000 1.403 235 I HN 0.041 nan 8.210 nan 0.000 0.484 236 N N 8.250 126.884 118.700 -0.110 0.000 2.515 236 N HA 0.210 4.947 4.740 -0.004 0.000 0.279 236 N C -1.766 173.691 175.510 -0.087 0.000 1.164 236 N CA -1.501 51.490 53.050 -0.098 0.000 0.982 236 N CB 1.065 39.472 38.487 -0.133 0.000 1.170 236 N HN 0.240 nan 8.380 nan 0.000 0.474 237 P HA -0.131 nan 4.420 nan 0.000 0.219 237 P C 0.804 178.112 177.300 0.014 0.000 1.146 237 P CA 1.220 64.317 63.100 -0.005 0.000 0.808 237 P CB 0.152 31.859 31.700 0.012 0.000 0.779 238 N N -1.138 117.549 118.700 -0.022 0.000 2.512 238 N HA -0.015 4.722 4.740 -0.004 0.000 0.183 238 N C 1.366 176.899 175.510 0.039 0.000 1.073 238 N CA 1.452 54.520 53.050 0.031 0.000 0.911 238 N CB -1.028 37.487 38.487 0.045 0.000 0.964 238 N HN 0.228 nan 8.380 nan 0.000 0.447 239 G N -0.779 107.964 108.800 -0.095 0.000 2.238 239 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.217 239 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.217 239 G C 0.143 174.810 174.900 -0.388 0.000 0.996 239 G CA 0.276 45.354 45.100 -0.037 0.000 0.632 239 G HN 0.876 nan 8.290 nan 0.000 0.503 240 S N 0.079 115.137 115.700 -1.069 0.000 2.584 240 S HA 0.667 5.135 4.470 -0.004 0.000 0.270 240 S C 0.123 174.418 174.600 -0.507 0.000 1.346 240 S CA -0.051 57.333 58.200 -1.360 0.000 1.018 240 S CB 1.422 63.710 63.200 -1.519 0.000 0.899 240 S HN 0.729 nan 8.310 nan 0.000 0.542 241 I N 1.482 121.865 120.570 -0.312 0.000 2.447 241 I HA 0.282 4.450 4.170 -0.004 0.000 0.287 241 I C -0.432 175.672 176.117 -0.021 0.000 1.023 241 I CA -0.464 60.789 61.300 -0.078 0.000 1.083 241 I CB 2.236 40.255 38.000 0.033 0.000 1.245 241 I HN 0.627 nan 8.210 nan 0.000 0.434 242 T N 5.012 119.573 114.554 0.011 0.000 2.767 242 T HA 0.165 4.513 4.350 -0.004 0.000 0.284 242 T C -0.512 174.132 174.700 -0.093 0.000 0.973 242 T CA -0.344 61.731 62.100 -0.041 0.000 0.996 242 T CB 1.122 69.981 68.868 -0.015 0.000 0.927 242 T HN 0.437 nan 8.240 nan 0.000 0.456 243 W N 3.817 124.905 121.300 -0.353 0.000 2.303 243 W HA 0.207 4.865 4.660 -0.003 0.000 0.318 243 W C -1.164 174.944 176.519 -0.684 0.000 1.362 243 W CA -0.787 56.339 57.345 -0.365 0.000 1.234 243 W CB 0.474 29.766 29.460 -0.280 0.000 1.248 243 W HN 0.876 nan 8.180 nan 0.000 0.546 244 W N 4.651 125.417 121.300 -0.891 0.000 2.407 244 W HA 0.266 4.923 4.660 -0.003 0.000 0.370 244 W C 0.964 176.951 176.519 -0.886 0.000 0.928 244 W CA -0.509 56.333 57.345 -0.838 0.000 2.005 244 W CB 0.286 29.121 29.460 -1.042 0.000 1.171 244 W HN 0.398 nan 8.180 nan 0.000 0.572 245 G N 0.795 108.868 108.800 -1.212 0.000 2.621 245 G HA2 0.497 4.455 3.960 -0.004 0.000 0.271 245 G HA3 0.497 4.455 3.960 -0.004 0.000 0.271 245 G C 0.197 175.163 174.900 0.111 0.000 1.236 245 G CA -0.305 44.553 45.100 -0.404 0.000 0.958 245 G HN 0.137 nan 8.290 nan 0.000 0.512 246 A N -0.199 122.777 122.820 0.261 0.000 2.409 246 A HA 0.347 4.665 4.320 -0.004 0.000 0.246 246 A C 0.626 178.368 177.584 0.264 0.000 1.099 246 A CA -0.356 51.808 52.037 0.212 0.000 0.789 246 A CB -0.064 19.018 19.000 0.137 0.000 1.053 246 A HN 0.629 nan 8.150 nan 0.000 0.503 247 N N -0.311 118.421 118.700 0.054 0.000 2.454 247 N HA 0.302 5.040 4.740 -0.004 0.000 0.254 247 N C -0.615 174.820 175.510 -0.125 0.000 1.228 247 N CA 0.543 53.531 53.050 -0.104 0.000 0.900 247 N CB 0.210 38.582 38.487 -0.190 0.000 1.089 247 N HN 0.481 nan 8.380 nan 0.000 0.449 248 I N 1.122 121.542 120.570 -0.250 0.000 2.465 248 I HA 0.178 4.345 4.170 -0.004 0.000 0.291 248 I C 0.434 176.403 176.117 -0.247 0.000 1.014 248 I CA -1.023 60.123 61.300 -0.256 0.000 1.093 248 I CB 1.638 39.435 38.000 -0.337 0.000 1.267 248 I HN 0.523 nan 8.210 nan 0.000 0.431 249 D N 6.796 127.084 120.400 -0.186 0.000 2.301 249 D HA 0.021 4.659 4.640 -0.004 0.000 0.287 249 D C 1.150 177.369 176.300 -0.134 0.000 1.179 249 D CA -0.083 53.830 54.000 -0.145 0.000 1.060 249 D CB 0.231 40.965 40.800 -0.111 0.000 1.135 249 D HN 0.430 nan 8.370 nan 0.000 0.531 250 K N -0.895 119.445 120.400 -0.099 0.000 2.283 250 K HA -0.030 4.287 4.320 -0.004 0.000 0.202 250 K C 0.105 176.652 176.600 -0.090 0.000 1.048 250 K CA 0.602 56.839 56.287 -0.084 0.000 0.948 250 K CB -1.140 31.324 32.500 -0.060 0.000 0.742 250 K HN 0.320 nan 8.250 nan 0.000 0.458 251 T N 4.988 119.482 114.554 -0.101 0.000 2.729 251 T HA 0.308 4.656 4.350 -0.004 0.000 0.296 251 T C -2.556 172.070 174.700 -0.123 0.000 0.928 251 T CA -1.412 60.629 62.100 -0.097 0.000 1.045 251 T CB 1.517 70.330 68.868 -0.092 0.000 0.902 251 T HN 0.101 nan 8.240 nan 0.000 0.500 252 P HA 0.391 nan 4.420 nan 0.000 0.272 252 P C -0.641 176.590 177.300 -0.114 0.000 1.223 252 P CA -0.429 62.604 63.100 -0.113 0.000 0.784 252 P CB 0.575 32.231 31.700 -0.072 0.000 0.923 253 I N 0.566 121.062 120.570 -0.123 0.000 2.499 253 I HA 0.470 4.637 4.170 -0.004 0.000 0.288 253 I C 0.052 176.214 176.117 0.075 0.000 1.048 253 I CA -1.286 59.949 61.300 -0.108 0.000 1.062 253 I CB 2.029 39.778 38.000 -0.418 0.000 1.238 253 I HN 0.265 nan 8.210 nan 0.000 0.426 254 A N 4.123 127.016 122.820 0.123 0.000 2.488 254 A HA 0.512 4.830 4.320 -0.004 0.000 0.249 254 A C 0.329 178.074 177.584 0.268 0.000 1.083 254 A CA 0.008 52.147 52.037 0.169 0.000 0.768 254 A CB -0.177 18.909 19.000 0.143 0.000 1.017 254 A HN 0.735 nan 8.150 nan 0.000 0.496 255 T N 1.764 116.435 114.554 0.195 0.000 2.797 255 T HA 0.811 5.158 4.350 -0.004 0.000 0.279 255 T C -0.248 174.571 174.700 0.199 0.000 0.991 255 T CA -0.967 61.229 62.100 0.160 0.000 0.979 255 T CB 1.402 70.219 68.868 -0.086 0.000 0.943 255 T HN 0.669 nan 8.240 nan 0.000 0.444 256 R N 0.927 121.557 120.500 0.218 0.000 2.817 256 R HA 0.914 5.251 4.340 -0.004 0.000 0.268 256 R C -0.065 176.356 176.300 0.203 0.000 1.027 256 R CA -0.503 55.674 56.100 0.129 0.000 0.928 256 R CB 1.812 32.171 30.300 0.099 0.000 1.228 256 R HN 1.322 nan 8.270 nan 0.000 0.469 257 G N 0.968 109.823 108.800 0.092 0.000 2.362 257 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.656 257 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.656 257 G C -1.725 173.154 174.900 -0.035 0.000 1.376 257 G CA -1.034 44.112 45.100 0.077 0.000 0.971 257 G HN 0.371 nan 8.290 nan 0.000 0.636 258 N N -0.273 118.378 118.700 -0.082 0.000 2.400 258 N HA 0.762 5.500 4.740 -0.004 0.000 0.288 258 N C 0.362 175.795 175.510 -0.129 0.000 1.024 258 N CA 0.505 53.461 53.050 -0.156 0.000 0.894 258 N CB 1.952 40.374 38.487 -0.108 0.000 1.173 258 N HN 1.115 nan 8.380 nan 0.000 0.487 259 G N -0.416 108.276 108.800 -0.181 0.000 2.571 259 G HA2 0.614 4.572 3.960 -0.004 0.000 0.304 259 G HA3 0.614 4.572 3.960 -0.004 0.000 0.304 259 G C -1.108 173.745 174.900 -0.079 0.000 1.314 259 G CA -0.385 44.661 45.100 -0.090 0.000 0.975 259 G HN 0.394 nan 8.290 nan 0.000 0.485 260 S N -0.546 115.114 115.700 -0.066 0.000 2.536 260 S HA 0.840 5.308 4.470 -0.004 0.000 0.298 260 S C -1.285 173.279 174.600 -0.061 0.000 1.083 260 S CA -0.529 57.591 58.200 -0.133 0.000 0.995 260 S CB 1.433 64.504 63.200 -0.216 0.000 1.058 260 S HN 0.846 nan 8.310 nan 0.000 0.488 261 Y N -0.916 119.253 120.300 -0.220 0.000 2.609 261 Y HA 0.806 5.353 4.550 -0.004 0.000 0.336 261 Y C -1.875 173.885 175.900 -0.235 0.000 1.129 261 Y CA -1.697 56.266 58.100 -0.227 0.000 1.040 261 Y CB 0.428 38.844 38.460 -0.072 0.000 1.310 261 Y HN 0.401 nan 8.280 nan 0.000 0.460 262 F N 2.402 122.453 119.950 0.168 0.000 2.408 262 F HA 0.485 5.010 4.527 -0.004 0.000 0.344 262 F C 1.108 177.031 175.800 0.206 0.000 1.112 262 F CA -1.042 57.009 58.000 0.086 0.000 1.096 262 F CB 1.260 40.292 39.000 0.053 0.000 1.129 262 F HN 0.609 nan 8.300 nan 0.000 0.486 263 I N 1.323 122.091 120.570 0.330 0.000 2.333 263 I HA -0.130 4.037 4.170 -0.004 0.000 0.246 263 I C 1.065 177.286 176.117 0.173 0.000 1.106 263 I CA 1.008 62.465 61.300 0.262 0.000 1.411 263 I CB -0.133 37.956 38.000 0.148 0.000 1.082 263 I HN 0.488 nan 8.210 nan 0.000 0.420 264 K N 0.000 120.473 120.400 0.121 0.000 2.780 264 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 264 K CA 0.000 56.312 56.287 0.042 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543