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 2wng_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEELQVIQPD KSVSVAAGES AILHcTVTSL IPVGPIQWFR GAGPARELIY DATA SEQUENCE NQKEGHFPRV TTVSXXXKRE NMDFSISISN ITPADAGTYY cVKFRKGSPD DATA SEQUENCE TEFKSGAGTE LSVRAKPSAP VVSGPAARAT PQHTVSFTcE SHGFSPRDIT DATA SEQUENCE LKWFKNGNEL SDFQTNVDPV GESVSYSIHS TAKVVLTRED VHSQVIcEVA DATA SEQUENCE HVTLQGDPLR GTANLSETIR VPPTLEVTQQ PVRAENQVNV TcQVRKFYPQ DATA SEQUENCE RLQLTWLENG NVSRTETAST VTENKDGTYN WMSWLLVXXX XXXXDVKLTc DATA SEQUENCE QVEHDGQPAV SKSHDLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.413 56.400 0.021 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 E N 2.461 122.677 120.200 0.027 0.000 2.392 2 E HA 0.035 4.404 4.350 0.033 0.000 0.259 2 E C 0.008 176.633 176.600 0.042 0.000 1.108 2 E CA -0.133 56.285 56.400 0.030 0.000 0.916 2 E CB 0.535 30.251 29.700 0.026 0.000 0.989 2 E HN 0.539 nan 8.360 nan 0.000 0.432 3 E N 2.004 122.234 120.200 0.049 0.000 2.442 3 E HA -0.093 4.277 4.350 0.033 0.000 0.262 3 E C 0.039 176.692 176.600 0.089 0.000 1.004 3 E CA -0.172 56.274 56.400 0.078 0.000 0.928 3 E CB 0.530 30.278 29.700 0.079 0.000 0.937 3 E HN 0.474 nan 8.360 nan 0.000 0.446 4 L N 2.325 123.626 121.223 0.131 0.000 2.640 4 L HA -0.127 4.233 4.340 0.033 0.000 0.280 4 L C 0.164 177.105 176.870 0.118 0.000 1.229 4 L CA 0.794 55.715 54.840 0.135 0.000 0.919 4 L CB 0.148 42.314 42.059 0.178 0.000 1.168 4 L HN 0.574 nan 8.230 nan 0.000 0.496 5 Q N 3.398 123.245 119.800 0.077 0.000 2.365 5 Q HA 0.470 4.829 4.340 0.033 0.000 0.269 5 Q C -1.250 174.779 176.000 0.048 0.000 1.061 5 Q CA -0.905 54.927 55.803 0.048 0.000 0.816 5 Q CB 2.870 31.629 28.738 0.035 0.000 1.325 5 Q HN 0.469 nan 8.270 nan 0.000 0.446 6 V N 4.095 124.024 119.914 0.025 0.000 2.350 6 V HA 0.401 4.540 4.120 0.033 0.000 0.276 6 V C -0.221 175.889 176.094 0.027 0.000 1.028 6 V CA -0.343 61.966 62.300 0.015 0.000 0.860 6 V CB 0.866 32.672 31.823 -0.028 0.000 0.990 6 V HN 0.637 nan 8.190 nan 0.000 0.453 7 I N 5.035 125.637 120.570 0.053 0.000 2.382 7 I HA 0.386 4.575 4.170 0.033 0.000 0.285 7 I C -0.162 176.011 176.117 0.094 0.000 1.007 7 I CA -0.335 61.004 61.300 0.065 0.000 1.142 7 I CB 1.668 39.706 38.000 0.065 0.000 1.289 7 I HN 0.608 nan 8.210 nan 0.000 0.453 8 Q N 7.942 127.796 119.800 0.091 0.000 2.466 8 Q HA 0.255 4.615 4.340 0.033 0.000 0.242 8 Q C -1.513 174.557 176.000 0.116 0.000 1.046 8 Q CA -1.661 54.225 55.803 0.138 0.000 0.841 8 Q CB 1.722 30.537 28.738 0.128 0.000 1.193 8 Q HN 0.449 nan 8.270 nan 0.000 0.508 9 P HA -0.111 nan 4.420 nan 0.000 0.223 9 P C -0.455 176.894 177.300 0.081 0.000 1.151 9 P CA 0.917 64.065 63.100 0.079 0.000 0.787 9 P CB 0.472 32.202 31.700 0.049 0.000 0.788 10 D N 0.398 120.866 120.400 0.114 0.000 2.233 10 D HA 0.117 4.776 4.640 0.033 0.000 0.240 10 D C 1.181 177.526 176.300 0.074 0.000 1.074 10 D CA -0.428 53.629 54.000 0.094 0.000 0.838 10 D CB 1.826 42.697 40.800 0.118 0.000 1.124 10 D HN 0.018 nan 8.370 nan 0.000 0.475 11 K N 0.425 120.857 120.400 0.054 0.000 2.167 11 K HA 0.006 4.346 4.320 0.033 0.000 0.203 11 K C 0.854 177.477 176.600 0.038 0.000 1.052 11 K CA 0.587 56.899 56.287 0.042 0.000 0.956 11 K CB 0.121 32.643 32.500 0.036 0.000 0.735 11 K HN 0.450 nan 8.250 nan 0.000 0.451 12 S N -0.300 115.424 115.700 0.039 0.000 2.556 12 S HA 0.564 5.053 4.470 0.033 0.000 0.271 12 S C -0.743 173.872 174.600 0.024 0.000 1.135 12 S CA -0.984 57.236 58.200 0.033 0.000 0.858 12 S CB 2.362 65.583 63.200 0.034 0.000 1.114 12 S HN -0.137 nan 8.310 nan 0.000 0.468 13 V N 1.350 121.269 119.914 0.009 0.000 2.760 13 V HA 0.775 4.915 4.120 0.033 0.000 0.309 13 V C -0.444 175.644 176.094 -0.010 0.000 1.077 13 V CA -0.592 61.701 62.300 -0.012 0.000 0.910 13 V CB 2.047 33.837 31.823 -0.056 0.000 1.008 13 V HN 1.007 nan 8.190 nan 0.000 0.424 14 S N 3.232 118.928 115.700 -0.008 0.000 2.498 14 S HA 0.802 5.292 4.470 0.033 0.000 0.317 14 S C -0.921 173.672 174.600 -0.011 0.000 1.090 14 S CA -0.391 57.809 58.200 0.001 0.000 1.089 14 S CB 1.147 64.353 63.200 0.012 0.000 0.997 14 S HN 0.515 nan 8.310 nan 0.000 0.470 15 V N 3.659 123.566 119.914 -0.012 0.000 2.680 15 V HA 0.793 4.933 4.120 0.033 0.000 0.309 15 V C 0.379 176.474 176.094 0.002 0.000 1.052 15 V CA -1.047 61.241 62.300 -0.020 0.000 0.908 15 V CB 1.662 33.455 31.823 -0.049 0.000 1.001 15 V HN 1.012 nan 8.190 nan 0.000 0.431 16 A N 2.705 125.527 122.820 0.003 0.000 2.354 16 A HA 0.771 5.111 4.320 0.033 0.000 0.269 16 A C 0.650 178.242 177.584 0.014 0.000 1.109 16 A CA 0.111 52.159 52.037 0.019 0.000 0.800 16 A CB 0.450 19.460 19.000 0.018 0.000 1.045 16 A HN 1.558 nan 8.150 nan 0.000 0.489 17 A N 1.207 124.043 122.820 0.028 0.000 2.565 17 A HA 0.462 4.801 4.320 0.033 0.000 0.237 17 A C 1.627 179.217 177.584 0.010 0.000 1.053 17 A CA 0.969 53.018 52.037 0.020 0.000 0.755 17 A CB -0.647 18.372 19.000 0.032 0.000 0.980 17 A HN 2.742 nan 8.150 nan 0.000 0.506 18 G N 1.616 110.416 108.800 0.000 0.000 2.258 18 G HA2 -0.204 3.775 3.960 0.033 0.000 0.233 18 G HA3 -0.204 3.775 3.960 0.033 0.000 0.233 18 G C 0.229 175.120 174.900 -0.015 0.000 1.006 18 G CA 0.515 45.612 45.100 -0.005 0.000 0.620 18 G HN 0.856 nan 8.290 nan 0.000 0.511 19 E N 0.408 120.596 120.200 -0.020 0.000 2.622 19 E HA 0.610 4.980 4.350 0.033 0.000 0.255 19 E C -0.054 176.516 176.600 -0.050 0.000 1.313 19 E CA -0.088 56.293 56.400 -0.032 0.000 1.011 19 E CB 0.629 30.310 29.700 -0.030 0.000 1.173 19 E HN 0.155 nan 8.360 nan 0.000 0.601 20 S N -0.306 115.356 115.700 -0.064 0.000 2.525 20 S HA 0.547 5.037 4.470 0.033 0.000 0.290 20 S C -0.801 173.728 174.600 -0.119 0.000 1.152 20 S CA -0.743 57.401 58.200 -0.093 0.000 1.072 20 S CB 1.508 64.651 63.200 -0.094 0.000 1.027 20 S HN 0.519 nan 8.310 nan 0.000 0.500 21 A N 3.115 125.836 122.820 -0.166 0.000 2.317 21 A HA 0.711 5.050 4.320 0.033 0.000 0.327 21 A C -0.665 176.751 177.584 -0.280 0.000 1.178 21 A CA -0.624 51.286 52.037 -0.211 0.000 0.817 21 A CB 0.299 19.150 19.000 -0.249 0.000 1.189 21 A HN 0.649 nan 8.150 nan 0.000 0.489 22 I N 3.225 123.622 120.570 -0.289 0.000 2.312 22 I HA 0.286 4.475 4.170 0.033 0.000 0.290 22 I C -0.475 175.345 176.117 -0.495 0.000 1.008 22 I CA -0.405 60.657 61.300 -0.396 0.000 1.226 22 I CB 0.618 38.384 38.000 -0.391 0.000 1.371 22 I HN 0.479 nan 8.210 nan 0.000 0.468 23 L N 6.325 127.217 121.223 -0.553 0.000 2.280 23 L HA 0.392 4.752 4.340 0.033 0.000 0.287 23 L C 0.117 176.815 176.870 -0.287 0.000 1.023 23 L CA -0.598 53.954 54.840 -0.481 0.000 0.819 23 L CB 0.794 42.389 42.059 -0.773 0.000 1.212 23 L HN 0.429 nan 8.230 nan 0.000 0.420 24 H N 1.828 120.955 119.070 0.095 0.000 2.525 24 H HA 0.409 4.984 4.556 0.032 0.000 0.339 24 H C -0.562 174.985 175.328 0.366 0.000 1.109 24 H CA -0.394 55.767 56.048 0.188 0.000 1.352 24 H CB 2.091 31.918 29.762 0.110 0.000 1.461 24 H HN 0.607 nan 8.280 nan 0.000 0.533 25 c N 2.918 121.823 118.600 0.508 0.000 3.046 25 c HA 0.426 5.015 4.570 0.033 0.000 0.388 25 c C -0.696 173.602 174.090 0.346 0.000 1.041 25 c CA -0.364 56.206 56.329 0.402 0.000 1.241 25 c CB 0.320 43.090 42.510 0.434 0.000 1.638 25 c HN 1.025 nan 8.230 nan 0.000 0.539 26 T N 2.517 117.219 114.554 0.247 0.000 2.893 26 T HA 0.730 5.100 4.350 0.033 0.000 0.293 26 T C -0.404 174.419 174.700 0.204 0.000 1.027 26 T CA -0.485 61.760 62.100 0.241 0.000 0.988 26 T CB 1.231 70.187 68.868 0.147 0.000 1.043 26 T HN 1.792 nan 8.240 nan 0.000 0.461 27 V N 0.449 120.516 119.914 0.255 0.000 2.630 27 V HA 0.720 4.860 4.120 0.033 0.000 0.305 27 V C 1.158 177.336 176.094 0.140 0.000 1.046 27 V CA -0.058 62.342 62.300 0.167 0.000 0.934 27 V CB 1.115 33.028 31.823 0.149 0.000 1.003 27 V HN 1.155 nan 8.190 nan 0.000 0.451 28 T N -0.144 114.470 114.554 0.099 0.000 3.035 28 T HA 0.166 4.536 4.350 0.033 0.000 0.259 28 T C 0.949 175.693 174.700 0.073 0.000 1.078 28 T CA 0.914 63.062 62.100 0.079 0.000 1.132 28 T CB 0.027 68.932 68.868 0.061 0.000 0.900 28 T HN 1.049 nan 8.240 nan 0.000 0.480 29 S N -0.802 114.944 115.700 0.076 0.000 2.600 29 S HA 0.631 5.121 4.470 0.033 0.000 0.300 29 S C 0.401 175.038 174.600 0.062 0.000 1.087 29 S CA -0.962 57.274 58.200 0.060 0.000 0.965 29 S CB 1.463 64.692 63.200 0.048 0.000 1.089 29 S HN 0.291 nan 8.310 nan 0.000 0.496 30 L N 2.051 123.303 121.223 0.048 0.000 2.477 30 L HA 0.365 4.725 4.340 0.033 0.000 0.220 30 L C 0.314 177.184 176.870 -0.001 0.000 1.106 30 L CA 0.314 55.183 54.840 0.048 0.000 0.851 30 L CB -0.099 41.991 42.059 0.051 0.000 0.994 30 L HN 0.647 nan 8.230 nan 0.000 0.462 31 I N -3.185 117.371 120.570 -0.023 0.000 2.607 31 I HA 0.503 4.692 4.170 0.033 0.000 0.305 31 I C -2.479 173.553 176.117 -0.141 0.000 0.995 31 I CA -2.518 58.736 61.300 -0.076 0.000 1.148 31 I CB 1.188 39.158 38.000 -0.050 0.000 1.323 31 I HN -0.263 nan 8.210 nan 0.000 0.461 32 P HA 0.109 nan 4.420 nan 0.000 0.274 32 P C -0.260 176.906 177.300 -0.223 0.000 1.246 32 P CA -0.276 62.651 63.100 -0.287 0.000 0.795 32 P CB 0.915 32.334 31.700 -0.469 0.000 1.006 33 V N 0.737 120.568 119.914 -0.138 0.000 2.740 33 V HA 0.485 4.625 4.120 0.033 0.000 0.303 33 V C 1.114 177.158 176.094 -0.082 0.000 1.054 33 V CA 1.461 63.712 62.300 -0.081 0.000 1.106 33 V CB -0.177 31.620 31.823 -0.043 0.000 0.957 33 V HN 1.086 nan 8.190 nan 0.000 0.486 34 G N 5.564 114.338 108.800 -0.043 0.000 2.352 34 G HA2 0.330 4.309 3.960 0.033 0.000 0.305 34 G HA3 0.330 4.309 3.960 0.033 0.000 0.305 34 G C -3.438 171.460 174.900 -0.003 0.000 1.537 34 G CA -0.787 44.306 45.100 -0.012 0.000 0.959 34 G HN 0.573 nan 8.290 nan 0.000 0.668 35 P HA 0.525 nan 4.420 nan 0.000 0.277 35 P C -0.296 176.985 177.300 -0.032 0.000 1.240 35 P CA -0.476 62.612 63.100 -0.020 0.000 0.798 35 P CB 1.318 32.986 31.700 -0.052 0.000 0.979 36 I N 2.333 122.799 120.570 -0.174 0.000 2.385 36 I HA 0.293 4.483 4.170 0.033 0.000 0.294 36 I C 0.715 176.759 176.117 -0.123 0.000 0.988 36 I CA -0.216 60.936 61.300 -0.246 0.000 1.265 36 I CB 0.942 38.507 38.000 -0.726 0.000 1.388 36 I HN 0.387 nan 8.210 nan 0.000 0.480 37 Q N 4.303 124.061 119.800 -0.070 0.000 2.397 37 Q HA 0.391 4.750 4.340 0.033 0.000 0.275 37 Q C -1.730 174.131 176.000 -0.233 0.000 1.090 37 Q CA -0.697 54.993 55.803 -0.187 0.000 0.809 37 Q CB 2.940 31.503 28.738 -0.292 0.000 1.362 37 Q HN 0.468 nan 8.270 nan 0.000 0.431 38 W N 1.423 122.539 121.300 -0.307 0.000 2.520 38 W HA 0.566 5.250 4.660 0.040 0.000 0.323 38 W C -0.897 175.376 176.519 -0.411 0.000 1.062 38 W CA -0.183 57.074 57.345 -0.146 0.000 1.215 38 W CB 1.007 30.478 29.460 0.018 0.000 1.340 38 W HN 0.457 nan 8.180 nan 0.000 0.516 39 F N 1.600 121.786 119.950 0.393 0.000 2.577 39 F HA 0.522 5.066 4.527 0.027 0.000 0.318 39 F C 0.006 175.918 175.800 0.186 0.000 1.065 39 F CA -1.464 56.681 58.000 0.241 0.000 0.929 39 F CB 1.958 41.059 39.000 0.167 0.000 1.237 39 F HN 0.099 nan 8.300 nan 0.000 0.468 40 R N 1.247 121.848 120.500 0.169 0.000 2.338 40 R HA 0.677 5.036 4.340 0.033 0.000 0.317 40 R C -0.090 176.236 176.300 0.043 0.000 0.968 40 R CA 0.083 56.065 56.100 -0.197 0.000 0.849 40 R CB 1.064 31.044 30.300 -0.533 0.000 1.128 40 R HN 1.020 nan 8.270 nan 0.000 0.448 41 G N 1.640 110.521 108.800 0.135 0.000 2.758 41 G HA2 0.151 4.131 3.960 0.033 0.000 0.686 41 G HA3 0.151 4.131 3.960 0.033 0.000 0.686 41 G C -0.944 173.986 174.900 0.048 0.000 1.389 41 G CA -0.406 44.778 45.100 0.140 0.000 0.845 41 G HN 0.943 nan 8.290 nan 0.000 0.572 42 A N -0.216 122.539 122.820 -0.108 0.000 2.437 42 A HA 1.192 5.531 4.320 0.033 0.000 0.288 42 A C 1.687 179.143 177.584 -0.213 0.000 1.201 42 A CA 1.186 53.028 52.037 -0.326 0.000 0.795 42 A CB 0.889 19.553 19.000 -0.560 0.000 1.359 42 A HN 3.005 nan 8.150 nan 0.000 0.435 43 G N -0.027 108.629 108.800 -0.241 0.000 2.652 43 G HA2 -0.212 3.767 3.960 0.033 0.000 0.318 43 G HA3 -0.212 3.767 3.960 0.033 0.000 0.318 43 G C -1.839 172.983 174.900 -0.131 0.000 1.295 43 G CA 0.291 45.290 45.100 -0.169 0.000 0.999 43 G HN 1.053 nan 8.290 nan 0.000 0.548 44 P HA 0.418 nan 4.420 nan 0.000 0.267 44 P C 0.242 177.513 177.300 -0.048 0.000 1.209 44 P CA 1.548 64.612 63.100 -0.060 0.000 0.763 44 P CB 0.568 32.242 31.700 -0.042 0.000 0.816 45 A N 2.498 125.297 122.820 -0.036 0.000 2.610 45 A HA -0.224 4.115 4.320 0.033 0.000 0.299 45 A C 0.650 178.231 177.584 -0.005 0.000 1.487 45 A CA 0.950 52.980 52.037 -0.012 0.000 0.743 45 A CB -2.146 16.853 19.000 -0.001 0.000 1.070 45 A HN 0.789 nan 8.150 nan 0.000 0.439 46 R N 0.016 120.500 120.500 -0.027 0.000 2.459 46 R HA 0.626 4.986 4.340 0.033 0.000 0.281 46 R C -0.001 176.378 176.300 0.132 0.000 1.050 46 R CA -0.164 55.941 56.100 0.009 0.000 1.055 46 R CB 1.002 31.234 30.300 -0.113 0.000 1.045 46 R HN 0.598 nan 8.270 nan 0.000 0.495 47 E N 3.261 123.580 120.200 0.199 0.000 2.134 47 E HA 0.117 4.486 4.350 0.033 0.000 0.278 47 E C -0.960 175.829 176.600 0.315 0.000 0.959 47 E CA -1.044 55.487 56.400 0.219 0.000 0.783 47 E CB 1.094 30.864 29.700 0.116 0.000 1.095 47 E HN 0.512 nan 8.360 nan 0.000 0.399 48 L N 6.521 127.912 121.223 0.280 0.000 2.534 48 L HA 0.009 4.369 4.340 0.033 0.000 0.271 48 L C 0.318 177.168 176.870 -0.035 0.000 1.178 48 L CA 0.545 55.393 54.840 0.013 0.000 0.907 48 L CB 0.439 42.526 42.059 0.045 0.000 1.164 48 L HN 0.760 nan 8.230 nan 0.000 0.482 49 I N 5.378 125.853 120.570 -0.158 0.000 3.790 49 I HA 0.137 4.327 4.170 0.033 0.000 0.305 49 I C -0.424 175.436 176.117 -0.427 0.000 1.253 49 I CA 0.322 61.566 61.300 -0.093 0.000 1.355 49 I CB -0.347 37.734 38.000 0.135 0.000 1.137 49 I HN 0.627 nan 8.210 nan 0.000 0.435 50 Y N 1.256 121.069 120.300 -0.811 0.000 2.465 50 Y HA 0.416 4.987 4.550 0.036 0.000 0.323 50 Y C -1.452 174.035 175.900 -0.688 0.000 1.191 50 Y CA -1.590 55.794 58.100 -1.193 0.000 1.082 50 Y CB 0.986 39.165 38.460 -0.469 0.000 1.334 50 Y HN -0.080 nan 8.280 nan 0.000 0.449 51 N N 4.720 122.638 118.700 -1.303 0.000 2.491 51 N HA 0.156 4.916 4.740 0.033 0.000 0.274 51 N C 0.430 175.480 175.510 -0.766 0.000 1.023 51 N CA -0.268 52.380 53.050 -0.670 0.000 0.902 51 N CB 1.830 40.225 38.487 -0.154 0.000 1.267 51 N HN 0.998 nan 8.380 nan 0.000 0.503 52 Q N 2.871 122.304 119.800 -0.611 0.000 2.248 52 Q HA -0.215 4.144 4.340 0.033 0.000 0.208 52 Q C 1.052 177.017 176.000 -0.058 0.000 0.984 52 Q CA 2.177 57.849 55.803 -0.217 0.000 0.875 52 Q CB 0.207 28.979 28.738 0.057 0.000 0.910 52 Q HN 0.588 nan 8.270 nan 0.000 0.433 53 K N 0.869 121.217 120.400 -0.087 0.000 2.352 53 K HA 0.104 4.443 4.320 0.033 0.000 0.194 53 K C 0.341 176.931 176.600 -0.017 0.000 1.038 53 K CA 1.025 57.295 56.287 -0.029 0.000 1.023 53 K CB 0.241 32.717 32.500 -0.039 0.000 0.840 53 K HN 0.732 nan 8.250 nan 0.000 0.519 54 E N -3.612 116.577 120.200 -0.018 0.000 2.389 54 E HA 0.468 4.837 4.350 0.033 0.000 0.281 54 E C -0.091 176.494 176.600 -0.026 0.000 1.111 54 E CA -0.678 55.714 56.400 -0.014 0.000 0.869 54 E CB 0.784 30.467 29.700 -0.029 0.000 1.259 54 E HN 0.845 nan 8.360 nan 0.000 0.434 55 G N -0.980 107.745 108.800 -0.126 0.000 2.541 55 G HA2 0.358 4.337 3.960 0.033 0.000 0.686 55 G HA3 0.358 4.337 3.960 0.033 0.000 0.686 55 G C -0.849 173.722 174.900 -0.549 0.000 1.286 55 G CA -0.167 44.723 45.100 -0.350 0.000 0.894 55 G HN 1.487 nan 8.290 nan 0.000 0.575 56 H N -1.152 117.467 119.070 -0.750 0.000 2.539 56 H HA 0.772 5.347 4.556 0.033 0.000 0.332 56 H C -0.733 174.145 175.328 -0.749 0.000 1.031 56 H CA -0.425 55.293 56.048 -0.551 0.000 1.206 56 H CB 1.162 30.771 29.762 -0.254 0.000 1.446 56 H HN 1.117 nan 8.280 nan 0.000 0.496 57 F N 3.904 123.917 119.950 0.105 0.000 2.660 57 F HA 0.300 4.845 4.527 0.031 0.000 0.352 57 F C -2.108 173.720 175.800 0.047 0.000 1.257 57 F CA -2.805 55.257 58.000 0.103 0.000 1.200 57 F CB 1.525 40.656 39.000 0.218 0.000 1.473 57 F HN 0.433 nan 8.300 nan 0.000 0.561 58 P HA -0.143 nan 4.420 nan 0.000 0.218 58 P C 1.284 178.610 177.300 0.044 0.000 1.148 58 P CA 1.533 64.668 63.100 0.058 0.000 0.822 58 P CB 0.210 31.929 31.700 0.031 0.000 0.784 59 R N -1.137 119.399 120.500 0.060 0.000 2.200 59 R HA 0.118 4.478 4.340 0.033 0.000 0.208 59 R C 0.370 176.651 176.300 -0.032 0.000 1.033 59 R CA 0.322 56.430 56.100 0.014 0.000 1.000 59 R CB -0.396 29.918 30.300 0.024 0.000 0.906 59 R HN 0.094 nan 8.270 nan 0.000 0.462 60 V N 1.870 121.776 119.914 -0.014 0.000 2.509 60 V HA 0.231 4.370 4.120 0.033 0.000 0.284 60 V C 0.080 176.053 176.094 -0.202 0.000 1.047 60 V CA -0.080 62.129 62.300 -0.151 0.000 0.952 60 V CB 1.678 33.380 31.823 -0.201 0.000 0.988 60 V HN 0.136 nan 8.190 nan 0.000 0.469 61 T N 1.984 116.376 114.554 -0.270 0.000 2.933 61 T HA 0.405 4.775 4.350 0.033 0.000 0.305 61 T C -0.147 174.397 174.700 -0.261 0.000 1.092 61 T CA -0.666 61.300 62.100 -0.223 0.000 1.008 61 T CB 1.694 70.480 68.868 -0.137 0.000 1.102 61 T HN 0.838 nan 8.240 nan 0.000 0.469 62 T N 0.068 114.497 114.554 -0.208 0.000 2.814 62 T HA 0.300 4.670 4.350 0.033 0.000 0.297 62 T C 1.265 175.908 174.700 -0.095 0.000 0.956 62 T CA -0.643 61.370 62.100 -0.145 0.000 1.123 62 T CB 0.605 69.431 68.868 -0.069 0.000 0.902 62 T HN 0.309 nan 8.240 nan 0.000 0.528 63 V N 2.233 122.100 119.914 -0.078 0.000 3.461 63 V HA 0.080 4.219 4.120 0.033 0.000 0.267 63 V C 1.540 177.619 176.094 -0.025 0.000 1.186 63 V CA 0.958 63.228 62.300 -0.049 0.000 1.154 63 V CB -1.345 30.457 31.823 -0.035 0.000 0.802 63 V HN 1.094 nan 8.190 nan 0.000 0.474 69 R N 0.386 120.900 120.500 0.022 0.000 2.153 69 R HA -0.032 4.327 4.340 0.033 0.000 0.218 69 R C 0.101 176.427 176.300 0.043 0.000 1.072 69 R CA 1.680 57.803 56.100 0.038 0.000 0.990 69 R CB 0.149 30.469 30.300 0.035 0.000 0.889 69 R HN 0.666 nan 8.270 nan 0.000 0.452 70 E N 0.304 120.520 120.200 0.027 0.000 2.403 70 E HA -0.018 4.351 4.350 0.033 0.000 0.187 70 E C -0.322 176.286 176.600 0.014 0.000 1.073 70 E CA -0.163 56.255 56.400 0.029 0.000 0.888 70 E CB -0.193 29.519 29.700 0.020 0.000 1.035 70 E HN 0.165 nan 8.360 nan 0.000 0.471 71 N N 1.144 119.837 118.700 -0.011 0.000 2.468 71 N HA -0.021 4.739 4.740 0.033 0.000 0.265 71 N C 0.286 175.725 175.510 -0.118 0.000 1.199 71 N CA 0.508 53.500 53.050 -0.097 0.000 0.928 71 N CB 0.463 38.852 38.487 -0.163 0.000 1.059 71 N HN 0.042 nan 8.380 nan 0.000 0.467 72 M N 0.339 119.870 119.600 -0.114 0.000 2.306 72 M HA 0.138 4.638 4.480 0.033 0.000 0.292 72 M C -0.380 175.908 176.300 -0.019 0.000 1.018 72 M CA -0.314 55.007 55.300 0.035 0.000 1.007 72 M CB 0.260 32.923 32.600 0.104 0.000 1.510 72 M HN 0.435 nan 8.290 nan 0.000 0.537 73 D N 0.246 120.491 120.400 -0.259 0.000 2.329 73 D HA 0.254 4.913 4.640 0.033 0.000 0.232 73 D C -0.639 175.463 176.300 -0.330 0.000 1.088 73 D CA -0.221 53.703 54.000 -0.125 0.000 0.835 73 D CB 0.655 41.425 40.800 -0.049 0.000 1.078 73 D HN 0.057 nan 8.370 nan 0.000 0.495 74 F N 1.357 121.426 119.950 0.198 0.000 2.708 74 F HA 0.249 4.800 4.527 0.040 0.000 0.300 74 F C 1.001 177.041 175.800 0.401 0.000 1.118 74 F CA -0.545 57.623 58.000 0.281 0.000 1.307 74 F CB 0.284 39.448 39.000 0.274 0.000 0.986 74 F HN 0.111 nan 8.300 nan 0.000 0.522 75 S N 2.342 118.264 115.700 0.370 0.000 2.558 75 S HA 0.339 4.828 4.470 0.033 0.000 0.288 75 S C 0.112 174.721 174.600 0.015 0.000 1.318 75 S CA -0.223 58.128 58.200 0.251 0.000 1.056 75 S CB 0.269 63.610 63.200 0.235 0.000 0.853 75 S HN 0.367 nan 8.310 nan 0.000 0.505 76 I N -0.810 119.597 120.570 -0.272 0.000 2.846 76 I HA 0.807 4.997 4.170 0.033 0.000 0.307 76 I C -0.282 175.580 176.117 -0.425 0.000 1.053 76 I CA -0.776 60.270 61.300 -0.423 0.000 1.050 76 I CB 2.217 39.806 38.000 -0.684 0.000 1.239 76 I HN 0.457 nan 8.210 nan 0.000 0.439 77 S N 4.108 119.599 115.700 -0.349 0.000 2.502 77 S HA 0.698 5.188 4.470 0.033 0.000 0.304 77 S C -0.820 173.616 174.600 -0.273 0.000 1.097 77 S CA -0.684 57.343 58.200 -0.290 0.000 1.045 77 S CB 0.963 64.042 63.200 -0.202 0.000 1.019 77 S HN 0.543 nan 8.310 nan 0.000 0.481 78 I N 4.471 124.886 120.570 -0.259 0.000 2.382 78 I HA 0.300 4.490 4.170 0.033 0.000 0.286 78 I C 0.479 176.513 176.117 -0.137 0.000 1.002 78 I CA -0.625 60.557 61.300 -0.197 0.000 1.135 78 I CB 1.924 39.791 38.000 -0.221 0.000 1.288 78 I HN 0.687 nan 8.210 nan 0.000 0.448 79 S N 4.310 119.952 115.700 -0.096 0.000 2.614 79 S HA 0.227 4.717 4.470 0.033 0.000 0.265 79 S C 0.574 175.145 174.600 -0.048 0.000 1.303 79 S CA -0.501 57.658 58.200 -0.068 0.000 1.000 79 S CB 0.961 64.130 63.200 -0.052 0.000 0.935 79 S HN 0.787 nan 8.310 nan 0.000 0.551 80 N N -0.000 118.677 118.700 -0.038 0.000 2.696 80 N HA -0.139 4.620 4.740 0.033 0.000 0.256 80 N C -0.689 174.809 175.510 -0.019 0.000 1.031 80 N CA 0.234 53.270 53.050 -0.023 0.000 0.730 80 N CB -1.551 36.928 38.487 -0.015 0.000 0.894 80 N HN 0.633 nan 8.380 nan 0.000 0.544 81 I N 0.693 121.246 120.570 -0.027 0.000 2.692 81 I HA 0.088 4.277 4.170 0.033 0.000 0.284 81 I C 1.512 177.628 176.117 -0.003 0.000 1.159 81 I CA 0.511 61.798 61.300 -0.021 0.000 1.423 81 I CB 0.309 38.286 38.000 -0.038 0.000 1.380 81 I HN 0.528 nan 8.210 nan 0.000 0.580 82 T N 3.462 118.020 114.554 0.008 0.000 2.916 82 T HA 0.468 4.837 4.350 0.033 0.000 0.292 82 T C -2.156 172.555 174.700 0.018 0.000 1.064 82 T CA -1.829 60.278 62.100 0.013 0.000 1.011 82 T CB 2.070 70.945 68.868 0.011 0.000 1.152 82 T HN 0.207 nan 8.240 nan 0.000 0.510 83 P HA -0.013 nan 4.420 nan 0.000 0.217 83 P C 1.420 178.726 177.300 0.011 0.000 1.148 83 P CA 1.389 64.494 63.100 0.009 0.000 0.828 83 P CB -0.277 31.412 31.700 -0.018 0.000 0.783 84 A N -0.674 122.152 122.820 0.010 0.000 2.216 84 A HA -0.133 4.206 4.320 0.033 0.000 0.214 84 A C 1.576 179.190 177.584 0.051 0.000 1.160 84 A CA 1.293 53.341 52.037 0.018 0.000 0.725 84 A CB -0.900 18.107 19.000 0.012 0.000 0.784 84 A HN 0.107 nan 8.150 nan 0.000 0.472 85 D N 0.155 120.596 120.400 0.070 0.000 2.350 85 D HA 0.239 4.898 4.640 0.033 0.000 0.213 85 D C 0.982 177.398 176.300 0.193 0.000 1.031 85 D CA 0.669 54.749 54.000 0.133 0.000 0.861 85 D CB -0.068 40.791 40.800 0.099 0.000 0.926 85 D HN 0.430 nan 8.370 nan 0.000 0.520 86 A N 0.577 123.471 122.820 0.123 0.000 2.520 86 A HA 0.489 4.828 4.320 0.033 0.000 0.235 86 A C 0.992 178.668 177.584 0.153 0.000 1.065 86 A CA 0.915 53.033 52.037 0.136 0.000 0.764 86 A CB 0.268 19.316 19.000 0.080 0.000 1.002 86 A HN 0.287 nan 8.150 nan 0.000 0.502 87 G N -0.341 108.569 108.800 0.183 0.000 2.369 87 G HA2 0.429 4.409 3.960 0.033 0.000 0.293 87 G HA3 0.429 4.409 3.960 0.033 0.000 0.293 87 G C -0.726 174.262 174.900 0.147 0.000 1.301 87 G CA -0.218 44.944 45.100 0.104 0.000 0.913 87 G HN 0.994 nan 8.290 nan 0.000 0.540 88 T N 1.006 115.582 114.554 0.036 0.000 2.767 88 T HA 0.597 4.966 4.350 0.033 0.000 0.284 88 T C -0.947 173.699 174.700 -0.091 0.000 0.973 88 T CA 0.171 62.284 62.100 0.021 0.000 0.996 88 T CB 0.639 69.501 68.868 -0.010 0.000 0.927 88 T HN 0.366 nan 8.240 nan 0.000 0.456 89 Y N 2.014 122.276 120.300 -0.064 0.000 2.330 89 Y HA 0.488 5.057 4.550 0.032 0.000 0.336 89 Y C -0.383 175.530 175.900 0.022 0.000 1.036 89 Y CA -0.987 57.201 58.100 0.147 0.000 1.125 89 Y CB 1.106 39.714 38.460 0.246 0.000 1.194 89 Y HN 0.584 nan 8.280 nan 0.000 0.469 90 Y N 1.595 122.149 120.300 0.423 0.000 2.364 90 Y HA 0.403 4.973 4.550 0.033 0.000 0.340 90 Y C -0.275 175.530 175.900 -0.158 0.000 0.975 90 Y CA -1.033 57.162 58.100 0.158 0.000 1.089 90 Y CB 1.503 40.031 38.460 0.114 0.000 1.192 90 Y HN 0.574 nan 8.280 nan 0.000 0.454 91 c N 5.111 123.397 118.600 -0.524 0.000 2.325 91 c HA 0.794 5.383 4.570 0.033 0.000 0.347 91 c C -0.470 173.410 174.090 -0.350 0.000 1.263 91 c CA -0.389 55.318 56.329 -1.037 0.000 1.806 91 c CB -1.427 40.398 42.510 -1.141 0.000 2.405 91 c HN 0.622 nan 8.230 nan 0.000 0.537 92 V N 6.459 126.254 119.914 -0.199 0.000 2.540 92 V HA 0.447 4.586 4.120 0.033 0.000 0.302 92 V C -0.299 175.780 176.094 -0.024 0.000 1.035 92 V CA -0.704 61.572 62.300 -0.039 0.000 0.873 92 V CB 1.811 33.728 31.823 0.157 0.000 0.992 92 V HN 0.813 nan 8.190 nan 0.000 0.428 93 K N 3.757 124.099 120.400 -0.098 0.000 2.201 93 K HA 0.611 4.950 4.320 0.033 0.000 0.278 93 K C -1.402 175.151 176.600 -0.077 0.000 1.027 93 K CA 0.060 56.329 56.287 -0.030 0.000 0.909 93 K CB 0.649 33.161 32.500 0.020 0.000 1.062 93 K HN 0.402 nan 8.250 nan 0.000 0.465 94 F N 2.179 122.131 119.950 0.004 0.000 2.507 94 F HA 0.520 5.061 4.527 0.023 0.000 0.327 94 F C 0.772 176.553 175.800 -0.031 0.000 1.068 94 F CA -0.874 57.145 58.000 0.032 0.000 0.965 94 F CB 1.766 40.776 39.000 0.017 0.000 1.192 94 F HN 0.261 nan 8.300 nan 0.000 0.476 95 R N 1.095 121.680 120.500 0.142 0.000 2.404 95 R HA 0.269 4.628 4.340 0.033 0.000 0.291 95 R C -0.202 176.135 176.300 0.062 0.000 1.025 95 R CA -0.786 55.318 56.100 0.005 0.000 0.991 95 R CB 1.694 31.982 30.300 -0.020 0.000 1.053 95 R HN 0.410 nan 8.270 nan 0.000 0.479 96 K N 0.923 121.329 120.400 0.009 0.000 2.469 96 K HA 0.292 4.631 4.320 0.033 0.000 0.274 96 K C 0.119 176.733 176.600 0.024 0.000 0.983 96 K CA 0.808 57.104 56.287 0.016 0.000 0.974 96 K CB 0.527 33.024 32.500 -0.005 0.000 0.913 96 K HN 0.929 nan 8.250 nan 0.000 0.493 97 G N 0.225 109.039 108.800 0.024 0.000 2.324 97 G HA2 0.308 4.288 3.960 0.033 0.000 0.293 97 G HA3 0.308 4.288 3.960 0.033 0.000 0.293 97 G C -1.024 173.887 174.900 0.018 0.000 1.297 97 G CA -0.121 44.993 45.100 0.024 0.000 0.853 97 G HN 1.426 nan 8.290 nan 0.000 0.535 98 S N 0.846 116.557 115.700 0.018 0.000 2.496 98 S HA 0.691 5.180 4.470 0.033 0.000 0.221 98 S C -2.368 172.242 174.600 0.017 0.000 1.260 98 S CA -0.745 57.463 58.200 0.012 0.000 1.181 98 S CB 1.070 64.273 63.200 0.006 0.000 1.136 98 S HN 0.702 nan 8.310 nan 0.000 0.467 99 P HA 0.451 nan 4.420 nan 0.000 0.278 99 P C -0.857 176.471 177.300 0.045 0.000 1.266 99 P CA -0.563 62.550 63.100 0.021 0.000 0.807 99 P CB 0.460 32.173 31.700 0.022 0.000 1.094 100 D N 0.597 121.020 120.400 0.038 0.000 2.383 100 D HA 0.115 4.775 4.640 0.033 0.000 0.252 100 D C 0.158 176.618 176.300 0.267 0.000 1.166 100 D CA 0.371 54.433 54.000 0.105 0.000 0.879 100 D CB 0.678 41.501 40.800 0.038 0.000 1.164 100 D HN 0.438 nan 8.370 nan 0.000 0.462 101 T N -0.639 114.082 114.554 0.279 0.000 2.899 101 T HA 0.238 4.608 4.350 0.033 0.000 0.284 101 T C 0.230 175.091 174.700 0.269 0.000 1.004 101 T CA -0.989 61.275 62.100 0.272 0.000 1.043 101 T CB 2.096 71.042 68.868 0.130 0.000 1.013 101 T HN 0.344 nan 8.240 nan 0.000 0.518 102 E N 0.215 120.382 120.200 -0.056 0.000 2.354 102 E HA 0.276 4.646 4.350 0.033 0.000 0.269 102 E C -0.618 175.837 176.600 -0.242 0.000 1.036 102 E CA -0.608 55.417 56.400 -0.625 0.000 0.876 102 E CB 0.540 29.860 29.700 -0.634 0.000 1.009 102 E HN 0.674 nan 8.360 nan 0.000 0.416 103 F N 3.557 123.248 119.950 -0.431 0.000 2.532 103 F HA 0.420 4.947 4.527 0.000 0.000 0.276 103 F C -0.095 175.580 175.800 -0.208 0.000 0.911 103 F CA 0.380 58.240 58.000 -0.234 0.000 1.196 103 F CB 0.720 39.624 39.000 -0.161 0.000 1.087 103 F HN 0.298 nan 8.300 nan 0.000 0.775 104 K N 0.022 120.290 120.400 -0.220 0.000 2.527 104 K HA 0.394 4.734 4.320 0.033 0.000 0.260 104 K C -1.497 175.001 176.600 -0.170 0.000 0.937 104 K CA -0.658 55.477 56.287 -0.253 0.000 0.826 104 K CB 2.300 34.682 32.500 -0.197 0.000 1.359 104 K HN 0.009 nan 8.250 nan 0.000 0.434 105 S N 0.517 116.127 115.700 -0.150 0.000 2.503 105 S HA 0.626 5.116 4.470 0.033 0.000 0.301 105 S C -0.039 174.546 174.600 -0.024 0.000 1.087 105 S CA -0.513 57.633 58.200 -0.090 0.000 1.042 105 S CB 1.263 64.398 63.200 -0.108 0.000 1.043 105 S HN 0.723 nan 8.310 nan 0.000 0.489 106 G N 1.393 110.197 108.800 0.007 0.000 2.667 106 G HA2 0.469 4.448 3.960 0.033 0.000 0.250 106 G HA3 0.469 4.448 3.960 0.033 0.000 0.250 106 G C 0.993 175.975 174.900 0.136 0.000 1.212 106 G CA -0.058 45.063 45.100 0.035 0.000 0.874 106 G HN 1.115 nan 8.290 nan 0.000 0.561 107 A N -0.682 122.198 122.820 0.100 0.000 2.167 107 A HA 0.522 4.862 4.320 0.033 0.000 0.214 107 A C 1.496 179.141 177.584 0.101 0.000 1.151 107 A CA 1.407 53.517 52.037 0.122 0.000 0.735 107 A CB -0.865 18.177 19.000 0.070 0.000 0.802 107 A HN 2.583 nan 8.150 nan 0.000 0.467 108 G N -2.180 106.592 108.800 -0.047 0.000 2.719 108 G HA2 0.099 4.079 3.960 0.033 0.000 0.686 108 G HA3 0.099 4.079 3.960 0.033 0.000 0.686 108 G C -0.505 174.296 174.900 -0.164 0.000 1.201 108 G CA -0.353 44.472 45.100 -0.458 0.000 0.768 108 G HN 0.669 nan 8.290 nan 0.000 0.629 109 T N 1.444 115.939 114.554 -0.098 0.000 2.840 109 T HA 0.517 4.886 4.350 0.033 0.000 0.287 109 T C -0.007 174.727 174.700 0.057 0.000 0.991 109 T CA -0.458 61.662 62.100 0.033 0.000 0.964 109 T CB 1.836 70.773 68.868 0.115 0.000 0.954 109 T HN 0.715 nan 8.240 nan 0.000 0.438 110 E N 2.797 123.024 120.200 0.045 0.000 2.180 110 E HA 0.343 4.712 4.350 0.033 0.000 0.283 110 E C -0.816 175.833 176.600 0.082 0.000 1.061 110 E CA -0.710 55.737 56.400 0.077 0.000 0.861 110 E CB 0.430 30.165 29.700 0.057 0.000 1.056 110 E HN 0.326 nan 8.360 nan 0.000 0.407 111 L N 4.924 126.226 121.223 0.132 0.000 2.264 111 L HA 0.349 4.709 4.340 0.033 0.000 0.289 111 L C -0.710 176.209 176.870 0.082 0.000 1.044 111 L CA -0.042 54.836 54.840 0.064 0.000 0.807 111 L CB 1.181 43.242 42.059 0.004 0.000 1.192 111 L HN 0.491 nan 8.230 nan 0.000 0.425 112 S N 4.566 120.297 115.700 0.052 0.000 2.501 112 S HA 0.853 5.343 4.470 0.033 0.000 0.301 112 S C -0.752 173.877 174.600 0.050 0.000 1.096 112 S CA -0.711 57.527 58.200 0.063 0.000 1.063 112 S CB 1.759 65.001 63.200 0.069 0.000 1.042 112 S HN 0.444 nan 8.310 nan 0.000 0.494 113 V N 3.395 123.346 119.914 0.063 0.000 2.495 113 V HA 0.523 4.663 4.120 0.033 0.000 0.298 113 V C 0.002 176.147 176.094 0.085 0.000 1.031 113 V CA -0.824 61.510 62.300 0.056 0.000 0.871 113 V CB 1.529 33.379 31.823 0.045 0.000 0.988 113 V HN 0.907 nan 8.190 nan 0.000 0.432 114 R N 2.964 123.514 120.500 0.084 0.000 2.229 114 R HA 0.774 5.134 4.340 0.033 0.000 0.328 114 R C -0.313 176.068 176.300 0.136 0.000 1.009 114 R CA -0.191 55.986 56.100 0.128 0.000 0.864 114 R CB 1.660 32.020 30.300 0.099 0.000 1.085 114 R HN 0.840 nan 8.270 nan 0.000 0.453 115 A N 3.261 126.196 122.820 0.190 0.000 2.401 115 A HA 0.461 4.801 4.320 0.033 0.000 0.310 115 A C -0.687 177.005 177.584 0.180 0.000 1.075 115 A CA -0.890 51.236 52.037 0.148 0.000 0.746 115 A CB 1.225 20.284 19.000 0.098 0.000 1.277 115 A HN 0.599 nan 8.150 nan 0.000 0.425 116 K N 1.432 121.905 120.400 0.123 0.000 2.185 116 K HA 0.426 4.766 4.320 0.033 0.000 0.271 116 K C -2.542 174.093 176.600 0.059 0.000 1.013 116 K CA -1.419 54.923 56.287 0.092 0.000 0.943 116 K CB 0.491 33.034 32.500 0.072 0.000 0.998 116 K HN 0.405 nan 8.250 nan 0.000 0.468 117 P HA -0.010 nan 4.420 nan 0.000 0.275 117 P C -0.638 176.697 177.300 0.058 0.000 1.228 117 P CA -0.369 62.758 63.100 0.044 0.000 0.786 117 P CB 0.881 32.461 31.700 -0.201 0.000 0.927 118 S N 1.223 116.990 115.700 0.112 0.000 2.624 118 S HA 0.515 5.004 4.470 0.033 0.000 0.263 118 S C 0.196 174.827 174.600 0.052 0.000 1.287 118 S CA -0.743 57.511 58.200 0.089 0.000 0.990 118 S CB 0.156 63.439 63.200 0.138 0.000 0.950 118 S HN 0.565 nan 8.310 nan 0.000 0.561 119 A N 2.007 124.851 122.820 0.041 0.000 2.524 119 A HA 0.450 4.790 4.320 0.033 0.000 0.250 119 A C -2.315 175.280 177.584 0.019 0.000 1.078 119 A CA -1.170 50.877 52.037 0.016 0.000 0.761 119 A CB -1.089 17.921 19.000 0.017 0.000 1.012 119 A HN 0.679 nan 8.150 nan 0.000 0.500 120 P HA 0.197 nan 4.420 nan 0.000 0.264 120 P C -0.689 176.608 177.300 -0.006 0.000 1.193 120 P CA 0.081 63.156 63.100 -0.042 0.000 0.763 120 P CB 0.634 32.259 31.700 -0.124 0.000 0.810 121 V N 5.360 125.296 119.914 0.038 0.000 2.370 121 V HA 0.224 4.363 4.120 0.033 0.000 0.283 121 V C 0.194 176.341 176.094 0.089 0.000 1.023 121 V CA -0.514 61.830 62.300 0.073 0.000 0.857 121 V CB 1.832 33.721 31.823 0.110 0.000 0.985 121 V HN 0.223 nan 8.190 nan 0.000 0.443 122 V N 4.452 124.429 119.914 0.105 0.000 2.384 122 V HA 0.533 4.672 4.120 0.033 0.000 0.287 122 V C 0.053 176.295 176.094 0.247 0.000 1.020 122 V CA -0.250 62.163 62.300 0.188 0.000 0.850 122 V CB 1.798 33.725 31.823 0.173 0.000 0.987 122 V HN 0.906 nan 8.190 nan 0.000 0.436 123 S N 2.915 118.790 115.700 0.291 0.000 2.500 123 S HA 0.786 5.275 4.470 0.033 0.000 0.301 123 S C 0.369 175.094 174.600 0.208 0.000 1.092 123 S CA -0.503 57.834 58.200 0.228 0.000 1.030 123 S CB 1.912 65.202 63.200 0.151 0.000 1.031 123 S HN 1.003 nan 8.310 nan 0.000 0.483 124 G N 1.955 110.800 108.800 0.074 0.000 2.531 124 G HA2 0.685 4.664 3.960 0.033 0.000 0.313 124 G HA3 0.685 4.664 3.960 0.033 0.000 0.313 124 G C -2.638 172.069 174.900 -0.321 0.000 1.238 124 G CA -1.652 43.150 45.100 -0.496 0.000 0.994 124 G HN 0.494 nan 8.290 nan 0.000 0.493 125 P HA 0.183 nan 4.420 nan 0.000 0.271 125 P C 0.648 177.883 177.300 -0.107 0.000 1.233 125 P CA 0.277 63.251 63.100 -0.209 0.000 0.789 125 P CB 1.220 32.793 31.700 -0.211 0.000 0.951 126 A N 1.228 124.008 122.820 -0.067 0.000 1.968 126 A HA 0.241 4.580 4.320 0.033 0.000 0.217 126 A C 1.265 178.829 177.584 -0.033 0.000 1.169 126 A CA 1.502 53.517 52.037 -0.037 0.000 0.638 126 A CB -0.796 18.188 19.000 -0.026 0.000 0.812 126 A HN 0.763 nan 8.150 nan 0.000 0.446 127 A N -0.654 122.139 122.820 -0.044 0.000 2.354 127 A HA 0.676 5.015 4.320 0.033 0.000 0.321 127 A C 0.081 177.641 177.584 -0.040 0.000 1.125 127 A CA -0.843 51.170 52.037 -0.039 0.000 0.799 127 A CB 0.690 19.664 19.000 -0.043 0.000 1.293 127 A HN 0.414 nan 8.150 nan 0.000 0.452 128 R N -0.282 120.203 120.500 -0.026 0.000 2.615 128 R HA 0.562 4.921 4.340 0.033 0.000 0.270 128 R C -0.042 176.235 176.300 -0.039 0.000 1.081 128 R CA 0.286 56.382 56.100 -0.008 0.000 1.154 128 R CB 0.898 31.210 30.300 0.021 0.000 1.063 128 R HN 0.835 nan 8.270 nan 0.000 0.519 129 A N 0.523 123.329 122.820 -0.024 0.000 2.469 129 A HA 0.503 4.843 4.320 0.033 0.000 0.299 129 A C -0.355 177.218 177.584 -0.019 0.000 1.098 129 A CA -0.800 51.181 52.037 -0.093 0.000 0.737 129 A CB 1.607 20.561 19.000 -0.076 0.000 1.312 129 A HN 0.731 nan 8.150 nan 0.000 0.414 130 T N -0.403 114.115 114.554 -0.059 0.000 2.902 130 T HA 0.661 5.030 4.350 0.033 0.000 0.280 130 T C -2.697 172.132 174.700 0.215 0.000 0.992 130 T CA -1.897 60.264 62.100 0.100 0.000 1.015 130 T CB 0.673 69.606 68.868 0.109 0.000 1.044 130 T HN 0.331 nan 8.240 nan 0.000 0.520 131 P HA 0.037 nan 4.420 nan 0.000 0.266 131 P C 0.319 177.697 177.300 0.130 0.000 1.186 131 P CA 0.481 63.654 63.100 0.122 0.000 0.767 131 P CB 0.040 31.785 31.700 0.075 0.000 0.820 132 Q N -2.330 117.511 119.800 0.069 0.000 2.342 132 Q HA -0.211 4.148 4.340 0.033 0.000 0.196 132 Q C 0.057 176.001 176.000 -0.092 0.000 0.629 132 Q CA 0.905 56.701 55.803 -0.012 0.000 1.365 132 Q CB -1.600 27.108 28.738 -0.050 0.000 1.406 132 Q HN 0.702 nan 8.270 nan 0.000 0.840 133 H N 0.245 119.329 119.070 0.023 0.000 2.482 133 H HA 0.319 4.894 4.556 0.032 0.000 0.344 133 H C 0.126 175.467 175.328 0.021 0.000 1.151 133 H CA 0.240 56.299 56.048 0.020 0.000 1.300 133 H CB 1.335 31.110 29.762 0.021 0.000 1.494 133 H HN -0.073 nan 8.280 nan 0.000 0.542 134 T N 2.751 117.376 114.554 0.117 0.000 2.799 134 T HA 0.363 4.732 4.350 0.033 0.000 0.286 134 T C 0.121 174.864 174.700 0.071 0.000 0.973 134 T CA -0.728 61.416 62.100 0.073 0.000 1.035 134 T CB 0.721 69.608 68.868 0.031 0.000 0.932 134 T HN 0.449 nan 8.240 nan 0.000 0.469 135 V N 0.680 120.629 119.914 0.058 0.000 2.914 135 V HA 0.839 4.979 4.120 0.033 0.000 0.314 135 V C -0.261 175.805 176.094 -0.047 0.000 1.084 135 V CA -0.879 61.412 62.300 -0.015 0.000 0.963 135 V CB 2.231 34.021 31.823 -0.056 0.000 1.025 135 V HN 0.747 nan 8.190 nan 0.000 0.432 136 S N 2.680 118.288 115.700 -0.153 0.000 2.541 136 S HA 0.812 5.302 4.470 0.033 0.000 0.283 136 S C -0.921 173.486 174.600 -0.322 0.000 1.196 136 S CA -0.126 57.989 58.200 -0.142 0.000 1.062 136 S CB 0.778 63.923 63.200 -0.091 0.000 1.009 136 S HN 0.586 nan 8.310 nan 0.000 0.502 137 F N 1.237 121.111 119.950 -0.127 0.000 2.546 137 F HA 0.517 5.063 4.527 0.032 0.000 0.320 137 F C 0.794 176.622 175.800 0.047 0.000 1.076 137 F CA -0.644 57.339 58.000 -0.028 0.000 0.928 137 F CB 2.044 41.031 39.000 -0.021 0.000 1.189 137 F HN 0.501 nan 8.300 nan 0.000 0.465 138 T N -0.859 113.909 114.554 0.357 0.000 2.856 138 T HA 0.617 4.987 4.350 0.033 0.000 0.283 138 T C -0.969 173.970 174.700 0.399 0.000 1.008 138 T CA -0.803 61.487 62.100 0.317 0.000 0.997 138 T CB 1.425 70.448 68.868 0.259 0.000 0.992 138 T HN 0.757 nan 8.240 nan 0.000 0.454 139 c N 2.161 120.921 118.600 0.268 0.000 2.561 139 c HA 0.830 5.420 4.570 0.033 0.000 0.319 139 c C -0.927 173.182 174.090 0.032 0.000 1.198 139 c CA -0.239 56.117 56.329 0.046 0.000 1.665 139 c CB 0.884 43.185 42.510 -0.347 0.000 2.258 139 c HN 1.145 nan 8.230 nan 0.000 0.493 140 E N 2.207 122.432 120.200 0.041 0.000 2.321 140 E HA 0.525 4.895 4.350 0.033 0.000 0.281 140 E C -1.710 174.877 176.600 -0.022 0.000 0.910 140 E CA -0.025 56.414 56.400 0.065 0.000 0.770 140 E CB 1.987 31.829 29.700 0.237 0.000 1.225 140 E HN 0.694 nan 8.360 nan 0.000 0.417 141 S N 3.020 118.621 115.700 -0.164 0.000 2.548 141 S HA 0.500 4.990 4.470 0.033 0.000 0.276 141 S C -1.551 172.946 174.600 -0.172 0.000 1.129 141 S CA -0.604 57.555 58.200 -0.068 0.000 0.931 141 S CB 0.794 63.981 63.200 -0.022 0.000 1.068 141 S HN 0.519 nan 8.310 nan 0.000 0.480 142 H N 0.977 120.157 119.070 0.184 0.000 2.797 142 H HA 0.494 5.069 4.556 0.032 0.000 0.372 142 H C 0.814 176.186 175.328 0.073 0.000 1.168 142 H CA -0.195 55.916 56.048 0.106 0.000 1.163 142 H CB 1.632 31.415 29.762 0.035 0.000 1.778 142 H HN 1.118 nan 8.280 nan 0.000 0.551 143 G N 1.426 110.229 108.800 0.006 0.000 2.198 143 G HA2 -0.247 3.733 3.960 0.033 0.000 0.257 143 G HA3 -0.247 3.733 3.960 0.033 0.000 0.257 143 G C -0.193 174.685 174.900 -0.038 0.000 1.042 143 G CA 0.525 45.589 45.100 -0.060 0.000 0.791 143 G HN 0.514 nan 8.290 nan 0.000 0.502 144 F N 0.155 120.088 119.950 -0.028 0.000 2.440 144 F HA 0.886 5.433 4.527 0.033 0.000 0.328 144 F C 0.328 176.187 175.800 0.098 0.000 1.070 144 F CA -1.064 56.875 58.000 -0.101 0.000 1.011 144 F CB 1.770 40.487 39.000 -0.472 0.000 1.226 144 F HN 0.519 nan 8.300 nan 0.000 0.491 145 S N 0.577 116.508 115.700 0.385 0.000 2.533 145 S HA 0.638 5.127 4.470 0.033 0.000 0.271 145 S C -3.171 171.743 174.600 0.523 0.000 1.143 145 S CA -1.456 57.027 58.200 0.473 0.000 0.891 145 S CB 2.096 65.470 63.200 0.290 0.000 1.105 145 S HN 0.593 nan 8.310 nan 0.000 0.468 146 P HA 0.230 nan 4.420 nan 0.000 0.282 146 P C 0.558 178.151 177.300 0.489 0.000 1.286 146 P CA -0.530 62.785 63.100 0.357 0.000 0.777 146 P CB 0.739 32.536 31.700 0.162 0.000 1.184 147 R N -0.248 120.332 120.500 0.133 0.000 2.115 147 R HA -0.114 4.245 4.340 0.033 0.000 0.230 147 R C 0.405 176.803 176.300 0.164 0.000 1.111 147 R CA 0.868 56.844 56.100 -0.206 0.000 0.976 147 R CB -0.712 29.047 30.300 -0.902 0.000 0.870 147 R HN 0.440 nan 8.270 nan 0.000 0.445 148 D N 0.417 120.888 120.400 0.119 0.000 2.493 148 D HA 0.116 4.776 4.640 0.033 0.000 0.240 148 D C -0.542 175.835 176.300 0.129 0.000 1.142 148 D CA 0.740 54.789 54.000 0.082 0.000 0.872 148 D CB 0.482 41.289 40.800 0.011 0.000 1.173 148 D HN 0.239 nan 8.370 nan 0.000 0.467 149 I N 1.491 122.082 120.570 0.035 0.000 2.947 149 I HA 0.280 4.470 4.170 0.033 0.000 0.301 149 I C -1.321 174.757 176.117 -0.065 0.000 1.453 149 I CA -0.355 60.910 61.300 -0.057 0.000 0.984 149 I CB 2.223 40.011 38.000 -0.354 0.000 1.333 149 I HN 0.223 nan 8.210 nan 0.000 0.475 150 T N 6.005 120.507 114.554 -0.088 0.000 2.812 150 T HA 0.551 4.920 4.350 0.033 0.000 0.282 150 T C -1.151 173.480 174.700 -0.115 0.000 0.990 150 T CA -0.313 61.746 62.100 -0.067 0.000 0.960 150 T CB 1.307 70.151 68.868 -0.040 0.000 0.948 150 T HN 0.438 nan 8.240 nan 0.000 0.438 151 L N 3.642 124.794 121.223 -0.118 0.000 2.341 151 L HA 0.694 5.054 4.340 0.033 0.000 0.278 151 L C -0.810 175.879 176.870 -0.302 0.000 1.005 151 L CA -0.587 54.115 54.840 -0.231 0.000 0.818 151 L CB 1.193 43.105 42.059 -0.245 0.000 1.259 151 L HN 0.474 nan 8.230 nan 0.000 0.418 152 K N 3.543 123.685 120.400 -0.429 0.000 2.385 152 K HA 0.484 4.823 4.320 0.033 0.000 0.248 152 K C -1.945 174.186 176.600 -0.782 0.000 0.955 152 K CA -0.520 55.442 56.287 -0.542 0.000 0.816 152 K CB 2.154 34.407 32.500 -0.413 0.000 1.250 152 K HN 0.444 nan 8.250 nan 0.000 0.434 153 W N 1.627 122.405 121.300 -0.869 0.000 2.736 153 W HA 0.504 5.183 4.660 0.033 0.000 0.335 153 W C -0.866 175.173 176.519 -0.799 0.000 1.059 153 W CA -0.417 56.526 57.345 -0.669 0.000 1.226 153 W CB 1.149 30.255 29.460 -0.590 0.000 1.416 153 W HN 0.356 nan 8.180 nan 0.000 0.505 154 F N 1.766 121.797 119.950 0.134 0.000 2.588 154 F HA 0.417 4.964 4.527 0.032 0.000 0.310 154 F C -0.220 175.606 175.800 0.043 0.000 1.082 154 F CA -1.396 56.640 58.000 0.061 0.000 0.929 154 F CB 2.124 41.125 39.000 0.002 0.000 1.254 154 F HN 0.034 nan 8.300 nan 0.000 0.455 155 K N 2.275 122.799 120.400 0.205 0.000 2.507 155 K HA 0.338 4.677 4.320 0.033 0.000 0.253 155 K C -0.320 176.332 176.600 0.086 0.000 0.969 155 K CA -0.384 55.958 56.287 0.091 0.000 0.908 155 K CB 0.341 32.863 32.500 0.037 0.000 1.127 155 K HN 0.695 nan 8.250 nan 0.000 0.437 156 N N 3.256 121.988 118.700 0.053 0.000 2.708 156 N HA -0.226 4.534 4.740 0.033 0.000 0.249 156 N C 0.552 176.073 175.510 0.019 0.000 1.097 156 N CA 1.631 54.694 53.050 0.022 0.000 0.710 156 N CB -1.180 37.317 38.487 0.017 0.000 1.032 156 N HN 1.097 nan 8.380 nan 0.000 0.551 157 G N -1.733 107.086 108.800 0.031 0.000 2.232 157 G HA2 -0.298 3.681 3.960 0.033 0.000 0.226 157 G HA3 -0.298 3.681 3.960 0.033 0.000 0.226 157 G C -0.103 174.878 174.900 0.134 0.000 0.996 157 G CA 0.116 45.203 45.100 -0.021 0.000 0.626 157 G HN 0.435 nan 8.290 nan 0.000 0.509 158 N N 1.528 120.340 118.700 0.187 0.000 2.419 158 N HA 0.457 5.216 4.740 0.033 0.000 0.264 158 N C -0.042 175.642 175.510 0.289 0.000 1.031 158 N CA -0.203 52.969 53.050 0.202 0.000 0.951 158 N CB 1.529 40.082 38.487 0.110 0.000 1.101 158 N HN 0.623 nan 8.380 nan 0.000 0.488 159 E N 2.181 122.548 120.200 0.278 0.000 2.414 159 E HA 0.094 4.463 4.350 0.033 0.000 0.263 159 E C -0.480 176.126 176.600 0.010 0.000 1.000 159 E CA -0.210 56.190 56.400 -0.000 0.000 0.914 159 E CB 0.532 30.212 29.700 -0.033 0.000 0.948 159 E HN 0.394 nan 8.360 nan 0.000 0.444 160 L N 2.803 124.010 121.223 -0.026 0.000 2.387 160 L HA 0.287 4.647 4.340 0.033 0.000 0.266 160 L C 1.097 178.084 176.870 0.195 0.000 1.059 160 L CA -0.403 54.476 54.840 0.064 0.000 0.801 160 L CB 1.601 43.681 42.059 0.034 0.000 1.223 160 L HN 0.677 nan 8.230 nan 0.000 0.456 161 S N -2.639 113.171 115.700 0.184 0.000 2.589 161 S HA 0.046 4.535 4.470 0.033 0.000 0.235 161 S C 0.373 174.974 174.600 0.001 0.000 1.051 161 S CA -0.293 58.004 58.200 0.162 0.000 0.978 161 S CB 0.176 63.392 63.200 0.027 0.000 0.929 161 S HN 0.627 nan 8.310 nan 0.000 0.523 162 D N 2.006 122.439 120.400 0.054 0.000 2.508 162 D HA 0.440 5.100 4.640 0.033 0.000 0.224 162 D C -0.639 175.664 176.300 0.005 0.000 1.171 162 D CA -0.284 53.691 54.000 -0.043 0.000 1.006 162 D CB -0.713 40.064 40.800 -0.039 0.000 1.073 162 D HN 0.475 nan 8.370 nan 0.000 0.513 163 F N -0.582 119.291 119.950 -0.128 0.000 2.713 163 F HA 0.538 5.085 4.527 0.032 0.000 0.311 163 F C -1.354 174.426 175.800 -0.032 0.000 1.141 163 F CA -1.117 56.796 58.000 -0.144 0.000 0.939 163 F CB 1.129 39.989 39.000 -0.233 0.000 1.325 163 F HN -0.154 nan 8.300 nan 0.000 0.453 164 Q N 0.911 120.834 119.800 0.204 0.000 2.347 164 Q HA 0.676 5.036 4.340 0.033 0.000 0.271 164 Q C -1.513 174.644 176.000 0.260 0.000 1.064 164 Q CA -0.962 54.922 55.803 0.135 0.000 0.800 164 Q CB 2.911 31.683 28.738 0.056 0.000 1.304 164 Q HN 0.819 nan 8.270 nan 0.000 0.438 165 T N 1.879 116.574 114.554 0.235 0.000 2.893 165 T HA 0.585 4.955 4.350 0.033 0.000 0.291 165 T C -0.947 173.851 174.700 0.163 0.000 1.028 165 T CA -0.765 61.470 62.100 0.225 0.000 0.995 165 T CB 1.007 70.037 68.868 0.271 0.000 1.051 165 T HN 0.364 nan 8.240 nan 0.000 0.470 166 N N 0.703 119.504 118.700 0.169 0.000 2.260 166 N HA 0.610 5.369 4.740 0.033 0.000 0.293 166 N C -1.496 174.111 175.510 0.162 0.000 1.058 166 N CA -0.443 52.701 53.050 0.156 0.000 0.824 166 N CB 2.085 40.677 38.487 0.176 0.000 1.551 166 N HN 0.307 nan 8.380 nan 0.000 0.475 167 V N 2.015 122.012 119.914 0.138 0.000 2.448 167 V HA 0.538 4.677 4.120 0.033 0.000 0.295 167 V C -0.684 175.491 176.094 0.134 0.000 1.025 167 V CA -0.620 61.773 62.300 0.156 0.000 0.859 167 V CB 1.744 33.656 31.823 0.149 0.000 0.988 167 V HN 0.551 nan 8.190 nan 0.000 0.431 168 D N 4.697 125.189 120.400 0.153 0.000 2.732 168 D HA 0.461 5.121 4.640 0.033 0.000 0.229 168 D C -2.806 173.618 176.300 0.206 0.000 1.152 168 D CA -1.262 52.828 54.000 0.151 0.000 0.854 168 D CB 3.164 44.026 40.800 0.103 0.000 1.590 168 D HN 0.229 nan 8.370 nan 0.000 0.468 169 P HA 0.064 nan 4.420 nan 0.000 0.272 169 P C 0.997 178.419 177.300 0.203 0.000 1.240 169 P CA -0.399 62.805 63.100 0.173 0.000 0.791 169 P CB 1.086 32.866 31.700 0.132 0.000 0.978 170 V N 0.764 120.751 119.914 0.122 0.000 2.488 170 V HA -0.008 4.131 4.120 0.033 0.000 0.246 170 V C 1.556 177.708 176.094 0.096 0.000 1.046 170 V CA 2.110 64.461 62.300 0.085 0.000 1.053 170 V CB -1.175 30.684 31.823 0.061 0.000 0.679 170 V HN 0.728 nan 8.190 nan 0.000 0.458 171 G N 0.074 108.941 108.800 0.112 0.000 2.553 171 G HA2 0.226 4.206 3.960 0.033 0.000 0.278 171 G HA3 0.226 4.206 3.960 0.033 0.000 0.278 171 G C -0.306 174.704 174.900 0.184 0.000 1.349 171 G CA -0.447 44.720 45.100 0.111 0.000 1.037 171 G HN 0.347 nan 8.290 nan 0.000 0.508 172 E N -0.223 120.065 120.200 0.146 0.000 2.313 172 E HA 0.425 4.794 4.350 0.033 0.000 0.276 172 E C 0.149 176.805 176.600 0.093 0.000 1.031 172 E CA -0.097 56.411 56.400 0.180 0.000 0.857 172 E CB 1.381 31.153 29.700 0.120 0.000 1.040 172 E HN 0.540 nan 8.360 nan 0.000 0.408 173 S N -0.769 114.941 115.700 0.016 0.000 2.672 173 S HA 0.278 4.768 4.470 0.033 0.000 0.271 173 S C 0.644 175.054 174.600 -0.315 0.000 1.171 173 S CA -0.256 57.809 58.200 -0.223 0.000 0.817 173 S CB 0.637 63.618 63.200 -0.364 0.000 1.150 173 S HN 0.271 nan 8.310 nan 0.000 0.478 174 V N -0.786 118.957 119.914 -0.284 0.000 2.878 174 V HA 0.359 4.499 4.120 0.033 0.000 0.250 174 V C 0.615 176.538 176.094 -0.285 0.000 1.075 174 V CA 1.167 63.352 62.300 -0.191 0.000 1.096 174 V CB -0.961 30.807 31.823 -0.092 0.000 0.724 174 V HN 1.192 nan 8.190 nan 0.000 0.467 175 S N -1.273 114.135 115.700 -0.488 0.000 2.569 175 S HA 0.821 5.310 4.470 0.033 0.000 0.280 175 S C -1.375 172.717 174.600 -0.846 0.000 1.111 175 S CA -0.667 57.233 58.200 -0.500 0.000 0.887 175 S CB 1.824 64.865 63.200 -0.265 0.000 1.095 175 S HN 0.283 nan 8.310 nan 0.000 0.476 176 Y N -0.024 119.932 120.300 -0.573 0.000 2.598 176 Y HA 0.770 5.339 4.550 0.032 0.000 0.340 176 Y C 0.424 175.713 175.900 -1.018 0.000 1.038 176 Y CA -0.767 56.902 58.100 -0.719 0.000 1.100 176 Y CB 2.439 40.503 38.460 -0.660 0.000 1.281 176 Y HN 0.790 nan 8.280 nan 0.000 0.488 177 S N 1.501 117.015 115.700 -0.309 0.000 2.568 177 S HA 0.661 5.151 4.470 0.033 0.000 0.293 177 S C -1.459 173.225 174.600 0.141 0.000 1.089 177 S CA -0.726 57.399 58.200 -0.126 0.000 0.945 177 S CB 1.807 64.989 63.200 -0.030 0.000 1.077 177 S HN 0.554 nan 8.310 nan 0.000 0.485 178 I N 2.124 122.816 120.570 0.203 0.000 2.509 178 I HA 0.454 4.644 4.170 0.033 0.000 0.293 178 I C -1.154 175.037 176.117 0.124 0.000 1.020 178 I CA -0.423 60.998 61.300 0.201 0.000 1.088 178 I CB 1.286 39.398 38.000 0.186 0.000 1.267 178 I HN 0.685 nan 8.210 nan 0.000 0.430 179 H N 5.965 125.073 119.070 0.063 0.000 2.689 179 H HA 0.491 5.067 4.556 0.032 0.000 0.346 179 H C -1.934 173.481 175.328 0.146 0.000 1.037 179 H CA -0.360 55.737 56.048 0.082 0.000 1.234 179 H CB 2.071 31.885 29.762 0.087 0.000 1.572 179 H HN 0.556 nan 8.280 nan 0.000 0.524 180 S N 3.179 118.684 115.700 -0.325 0.000 2.541 180 S HA 0.487 4.976 4.470 0.033 0.000 0.280 180 S C -1.217 173.423 174.600 0.066 0.000 1.112 180 S CA -0.439 57.763 58.200 0.004 0.000 0.925 180 S CB 1.714 65.058 63.200 0.241 0.000 1.067 180 S HN 0.659 nan 8.310 nan 0.000 0.479 181 T N 3.076 117.705 114.554 0.124 0.000 2.840 181 T HA 0.742 5.111 4.350 0.033 0.000 0.287 181 T C -0.605 174.024 174.700 -0.118 0.000 0.991 181 T CA -0.409 61.709 62.100 0.029 0.000 0.964 181 T CB 1.376 70.259 68.868 0.025 0.000 0.954 181 T HN 0.806 nan 8.240 nan 0.000 0.438 182 A N 3.355 125.856 122.820 -0.530 0.000 2.340 182 A HA 0.773 5.113 4.320 0.033 0.000 0.331 182 A C -0.390 176.998 177.584 -0.327 0.000 1.140 182 A CA -0.886 50.735 52.037 -0.692 0.000 0.801 182 A CB 0.994 18.916 19.000 -1.796 0.000 1.234 182 A HN 0.729 nan 8.150 nan 0.000 0.469 183 K N 0.966 121.256 120.400 -0.183 0.000 2.213 183 K HA 0.574 4.913 4.320 0.033 0.000 0.270 183 K C -1.299 175.275 176.600 -0.043 0.000 1.002 183 K CA -0.262 55.980 56.287 -0.075 0.000 0.868 183 K CB 1.705 34.177 32.500 -0.047 0.000 1.093 183 K HN 0.409 nan 8.250 nan 0.000 0.454 184 V N 3.844 123.779 119.914 0.036 0.000 2.531 184 V HA 0.254 4.393 4.120 0.033 0.000 0.301 184 V C -0.488 175.654 176.094 0.080 0.000 1.034 184 V CA -1.068 61.269 62.300 0.062 0.000 0.865 184 V CB 1.852 33.751 31.823 0.127 0.000 0.995 184 V HN 0.432 nan 8.190 nan 0.000 0.424 185 V N 6.227 126.170 119.914 0.048 0.000 2.385 185 V HA 0.359 4.499 4.120 0.033 0.000 0.269 185 V C 0.178 176.307 176.094 0.059 0.000 1.043 185 V CA -0.413 61.915 62.300 0.048 0.000 0.906 185 V CB 0.984 32.820 31.823 0.020 0.000 0.995 185 V HN 0.622 nan 8.190 nan 0.000 0.467 186 L N 5.290 126.563 121.223 0.083 0.000 2.397 186 L HA 0.477 4.837 4.340 0.033 0.000 0.271 186 L C 0.890 177.793 176.870 0.055 0.000 1.148 186 L CA 0.171 55.060 54.840 0.081 0.000 0.825 186 L CB 1.162 43.287 42.059 0.110 0.000 1.117 186 L HN 0.861 nan 8.230 nan 0.000 0.456 187 T N -1.089 113.486 114.554 0.034 0.000 2.927 187 T HA 0.360 4.730 4.350 0.033 0.000 0.286 187 T C 0.829 175.534 174.700 0.009 0.000 1.040 187 T CA -0.927 61.184 62.100 0.019 0.000 1.010 187 T CB 1.373 70.245 68.868 0.006 0.000 1.177 187 T HN 0.733 nan 8.240 nan 0.000 0.546 188 R N 0.070 120.570 120.500 -0.001 0.000 2.323 188 R HA 0.111 4.471 4.340 0.033 0.000 0.198 188 R C 0.514 176.780 176.300 -0.056 0.000 0.988 188 R CA 0.564 56.655 56.100 -0.016 0.000 1.041 188 R CB -0.123 30.172 30.300 -0.007 0.000 0.926 188 R HN 0.594 nan 8.270 nan 0.000 0.476 189 E N 0.897 121.065 120.200 -0.054 0.000 2.465 189 E HA 0.020 4.389 4.350 0.033 0.000 0.195 189 E C -0.097 176.445 176.600 -0.097 0.000 1.028 189 E CA 0.019 56.370 56.400 -0.081 0.000 0.899 189 E CB 0.446 30.119 29.700 -0.045 0.000 1.032 189 E HN 0.366 nan 8.360 nan 0.000 0.468 190 D N 0.752 121.099 120.400 -0.088 0.000 2.328 190 D HA -0.010 4.649 4.640 0.033 0.000 0.226 190 D C 1.701 177.920 176.300 -0.135 0.000 1.066 190 D CA 0.080 54.035 54.000 -0.074 0.000 0.861 190 D CB 0.473 41.264 40.800 -0.016 0.000 0.912 190 D HN -0.023 nan 8.370 nan 0.000 0.521 191 V N 0.170 119.909 119.914 -0.292 0.000 2.490 191 V HA -0.220 3.919 4.120 0.033 0.000 0.250 191 V C 1.423 177.357 176.094 -0.266 0.000 1.061 191 V CA 1.610 63.625 62.300 -0.475 0.000 1.064 191 V CB -0.523 30.785 31.823 -0.859 0.000 0.670 191 V HN 0.403 nan 8.190 nan 0.000 0.461 192 H N -1.605 117.373 119.070 -0.152 0.000 2.549 192 H HA 0.266 4.841 4.556 0.032 0.000 0.279 192 H C 1.018 176.309 175.328 -0.062 0.000 1.018 192 H CA -0.414 55.576 56.048 -0.096 0.000 1.175 192 H CB 0.444 30.154 29.762 -0.086 0.000 1.485 192 H HN 0.323 nan 8.280 nan 0.000 0.543 193 S N 0.812 116.538 115.700 0.042 0.000 2.617 193 S HA 0.185 4.674 4.470 0.033 0.000 0.269 193 S C -0.016 174.589 174.600 0.008 0.000 1.292 193 S CA -0.501 57.710 58.200 0.018 0.000 1.010 193 S CB 1.835 65.034 63.200 -0.000 0.000 0.944 193 S HN 0.390 nan 8.310 nan 0.000 0.536 194 Q N 0.886 120.681 119.800 -0.008 0.000 2.359 194 Q HA 0.594 4.954 4.340 0.033 0.000 0.274 194 Q C -1.932 174.037 176.000 -0.051 0.000 1.074 194 Q CA -0.555 55.233 55.803 -0.024 0.000 0.810 194 Q CB 1.671 30.402 28.738 -0.011 0.000 1.342 194 Q HN 0.468 nan 8.270 nan 0.000 0.427 195 V N 4.939 124.783 119.914 -0.115 0.000 2.483 195 V HA 0.545 4.684 4.120 0.033 0.000 0.295 195 V C -0.389 175.703 176.094 -0.005 0.000 1.035 195 V CA -0.455 61.769 62.300 -0.125 0.000 0.896 195 V CB 1.641 33.178 31.823 -0.478 0.000 0.986 195 V HN 0.682 nan 8.190 nan 0.000 0.447 196 I N 4.201 124.836 120.570 0.108 0.000 2.498 196 I HA 0.410 4.599 4.170 0.033 0.000 0.290 196 I C -0.668 175.437 176.117 -0.019 0.000 1.032 196 I CA -0.368 60.978 61.300 0.076 0.000 1.073 196 I CB 1.940 40.003 38.000 0.105 0.000 1.251 196 I HN 0.643 nan 8.210 nan 0.000 0.426 197 c N 6.685 125.124 118.600 -0.268 0.000 2.301 197 c HA 0.603 5.193 4.570 0.033 0.000 0.323 197 c C -0.179 173.700 174.090 -0.351 0.000 1.265 197 c CA -0.159 55.779 56.329 -0.652 0.000 1.503 197 c CB 0.056 41.934 42.510 -1.054 0.000 2.195 197 c HN 0.931 nan 8.230 nan 0.000 0.477 198 E N 4.503 124.542 120.200 -0.268 0.000 2.199 198 E HA 0.688 5.058 4.350 0.033 0.000 0.269 198 E C -0.835 175.654 176.600 -0.185 0.000 0.899 198 E CA -0.752 55.566 56.400 -0.137 0.000 0.772 198 E CB 1.838 31.558 29.700 0.033 0.000 1.155 198 E HN 0.710 nan 8.360 nan 0.000 0.408 199 V N 0.140 119.957 119.914 -0.161 0.000 2.555 199 V HA 0.922 5.062 4.120 0.033 0.000 0.302 199 V C -0.454 175.572 176.094 -0.113 0.000 1.038 199 V CA -0.505 61.691 62.300 -0.172 0.000 0.887 199 V CB 1.098 32.785 31.823 -0.228 0.000 0.991 199 V HN 0.909 nan 8.190 nan 0.000 0.434 200 A N 4.083 126.844 122.820 -0.097 0.000 2.331 200 A HA 0.833 5.172 4.320 0.033 0.000 0.320 200 A C -0.631 176.943 177.584 -0.017 0.000 1.138 200 A CA -0.552 51.457 52.037 -0.048 0.000 0.790 200 A CB 0.903 19.882 19.000 -0.036 0.000 1.206 200 A HN 1.230 nan 8.150 nan 0.000 0.470 201 H N 1.559 120.557 119.070 -0.120 0.000 2.980 201 H HA 0.299 4.875 4.556 0.032 0.000 0.367 201 H C 0.307 175.604 175.328 -0.052 0.000 1.206 201 H CA -0.335 55.644 56.048 -0.114 0.000 1.126 201 H CB 2.459 32.128 29.762 -0.154 0.000 1.838 201 H HN 0.461 nan 8.280 nan 0.000 0.552 202 V N 2.769 122.397 119.914 -0.477 0.000 2.407 202 V HA -0.214 3.925 4.120 0.033 0.000 0.248 202 V C 2.233 178.260 176.094 -0.111 0.000 1.055 202 V CA 2.918 65.058 62.300 -0.268 0.000 1.049 202 V CB -0.585 31.066 31.823 -0.287 0.000 0.662 202 V HN 0.944 nan 8.190 nan 0.000 0.455 203 T N -1.556 112.986 114.554 -0.019 0.000 3.155 203 T HA 0.042 4.412 4.350 0.033 0.000 0.264 203 T C 0.493 175.247 174.700 0.089 0.000 1.160 203 T CA 0.397 62.564 62.100 0.111 0.000 1.075 203 T CB -0.723 68.297 68.868 0.254 0.000 0.921 203 T HN 0.372 nan 8.240 nan 0.000 0.533 204 L N 1.515 122.774 121.223 0.061 0.000 2.298 204 L HA 0.516 4.876 4.340 0.033 0.000 0.284 204 L C 0.842 177.718 176.870 0.010 0.000 1.013 204 L CA -0.881 53.982 54.840 0.037 0.000 0.824 204 L CB 1.143 43.224 42.059 0.037 0.000 1.221 204 L HN 0.213 nan 8.230 nan 0.000 0.418 205 Q N 2.848 122.653 119.800 0.007 0.000 2.736 205 Q HA 0.381 4.741 4.340 0.033 0.000 0.234 205 Q C 1.258 177.254 176.000 -0.007 0.000 1.354 205 Q CA 0.519 56.321 55.803 -0.002 0.000 0.891 205 Q CB -0.482 28.256 28.738 -0.001 0.000 1.665 205 Q HN 1.042 nan 8.270 nan 0.000 0.563 206 G N -0.357 108.437 108.800 -0.010 0.000 2.855 206 G HA2 -0.264 3.715 3.960 0.033 0.000 0.231 206 G HA3 -0.264 3.715 3.960 0.033 0.000 0.231 206 G C 0.657 175.548 174.900 -0.015 0.000 1.242 206 G CA 0.789 45.881 45.100 -0.013 0.000 0.789 206 G HN 1.759 nan 8.290 nan 0.000 0.517 207 D N 3.233 123.624 120.400 -0.016 0.000 2.316 207 D HA 0.631 5.291 4.640 0.033 0.000 0.245 207 D C -1.583 174.704 176.300 -0.022 0.000 1.171 207 D CA -0.526 53.461 54.000 -0.021 0.000 0.856 207 D CB 0.078 40.865 40.800 -0.022 0.000 1.090 207 D HN 0.457 nan 8.370 nan 0.000 0.476 208 P HA 0.255 nan 4.420 nan 0.000 0.272 208 P C -0.131 177.145 177.300 -0.040 0.000 1.223 208 P CA -0.555 62.525 63.100 -0.032 0.000 0.784 208 P CB 0.762 32.445 31.700 -0.029 0.000 0.923 209 L N 3.044 124.237 121.223 -0.049 0.000 2.349 209 L HA 0.334 4.693 4.340 0.033 0.000 0.275 209 L C 1.059 177.888 176.870 -0.068 0.000 1.115 209 L CA -0.051 54.757 54.840 -0.052 0.000 0.820 209 L CB 0.347 42.374 42.059 -0.052 0.000 1.135 209 L HN 0.297 nan 8.230 nan 0.000 0.445 210 R N 1.601 122.065 120.500 -0.061 0.000 2.740 210 R HA 0.667 5.027 4.340 0.033 0.000 0.282 210 R C -0.434 175.828 176.300 -0.063 0.000 0.969 210 R CA -0.806 55.252 56.100 -0.070 0.000 0.918 210 R CB 2.174 32.436 30.300 -0.062 0.000 1.175 210 R HN 0.749 nan 8.270 nan 0.000 0.464 211 G N 0.717 109.468 108.800 -0.081 0.000 2.566 211 G HA2 0.498 4.477 3.960 0.033 0.000 0.311 211 G HA3 0.498 4.477 3.960 0.033 0.000 0.311 211 G C -0.597 174.277 174.900 -0.044 0.000 1.322 211 G CA -0.390 44.677 45.100 -0.056 0.000 0.969 211 G HN 0.516 nan 8.290 nan 0.000 0.490 212 T N -1.459 113.090 114.554 -0.008 0.000 2.924 212 T HA 0.843 5.213 4.350 0.033 0.000 0.291 212 T C -0.322 174.401 174.700 0.039 0.000 1.045 212 T CA -0.686 61.416 62.100 0.004 0.000 1.015 212 T CB 2.273 71.141 68.868 -0.000 0.000 1.103 212 T HN 1.562 nan 8.240 nan 0.000 0.496 213 A N 2.047 124.885 122.820 0.030 0.000 2.408 213 A HA 0.677 5.017 4.320 0.033 0.000 0.295 213 A C -0.866 176.741 177.584 0.037 0.000 1.040 213 A CA -1.019 51.064 52.037 0.077 0.000 0.707 213 A CB 1.052 20.144 19.000 0.154 0.000 1.235 213 A HN 0.745 nan 8.150 nan 0.000 0.418 214 N N 2.489 121.239 118.700 0.084 0.000 2.444 214 N HA 0.255 5.014 4.740 0.033 0.000 0.271 214 N C 1.094 176.674 175.510 0.116 0.000 1.069 214 N CA -0.418 52.677 53.050 0.076 0.000 0.965 214 N CB 1.556 40.095 38.487 0.086 0.000 1.092 214 N HN 0.649 nan 8.380 nan 0.000 0.476 215 L N 0.958 122.231 121.223 0.083 0.000 2.353 215 L HA -0.154 4.205 4.340 0.033 0.000 0.220 215 L C 2.154 179.094 176.870 0.117 0.000 1.133 215 L CA 0.785 55.700 54.840 0.126 0.000 0.798 215 L CB -0.490 41.613 42.059 0.074 0.000 0.922 215 L HN 0.552 nan 8.230 nan 0.000 0.445 216 S N -0.584 115.168 115.700 0.086 0.000 2.440 216 S HA -0.200 4.289 4.470 0.033 0.000 0.238 216 S C 1.497 176.260 174.600 0.272 0.000 1.010 216 S CA 1.025 59.294 58.200 0.115 0.000 0.972 216 S CB -0.257 63.017 63.200 0.123 0.000 0.774 216 S HN 0.555 nan 8.310 nan 0.000 0.501 217 E N 0.267 120.590 120.200 0.206 0.000 2.442 217 E HA 0.058 4.428 4.350 0.033 0.000 0.195 217 E C 1.101 177.798 176.600 0.162 0.000 1.030 217 E CA 0.930 57.440 56.400 0.183 0.000 0.869 217 E CB 0.097 29.891 29.700 0.156 0.000 0.857 217 E HN 0.596 nan 8.360 nan 0.000 0.505 218 T N 0.222 114.884 114.554 0.180 0.000 2.964 218 T HA 0.193 4.563 4.350 0.033 0.000 0.249 218 T C 0.626 175.406 174.700 0.133 0.000 1.000 218 T CA -0.287 61.897 62.100 0.141 0.000 0.992 218 T CB 0.634 69.619 68.868 0.194 0.000 1.087 218 T HN 0.021 nan 8.240 nan 0.000 0.489 219 I N 2.201 122.872 120.570 0.168 0.000 2.532 219 I HA 0.442 4.632 4.170 0.033 0.000 0.292 219 I C -0.099 176.157 176.117 0.231 0.000 1.014 219 I CA -0.863 60.533 61.300 0.159 0.000 1.340 219 I CB 0.812 38.874 38.000 0.103 0.000 1.422 219 I HN -0.058 nan 8.210 nan 0.000 0.528 220 R N 6.593 127.208 120.500 0.192 0.000 2.502 220 R HA 0.565 4.924 4.340 0.033 0.000 0.300 220 R C -2.188 174.257 176.300 0.241 0.000 0.984 220 R CA -0.597 55.651 56.100 0.247 0.000 0.882 220 R CB 1.673 32.065 30.300 0.155 0.000 1.180 220 R HN 0.479 nan 8.270 nan 0.000 0.444 221 V N 6.315 126.416 119.914 0.310 0.000 2.326 221 V HA 0.377 4.516 4.120 0.033 0.000 0.281 221 V C -2.229 173.970 176.094 0.175 0.000 1.015 221 V CA -2.158 60.263 62.300 0.203 0.000 0.823 221 V CB 1.319 33.231 31.823 0.148 0.000 1.009 221 V HN 0.763 nan 8.190 nan 0.000 0.436 222 P HA 0.234 nan 4.420 nan 0.000 0.271 222 P C -2.482 174.798 177.300 -0.034 0.000 1.216 222 P CA -1.148 61.962 63.100 0.016 0.000 0.776 222 P CB -0.022 31.723 31.700 0.074 0.000 0.881 223 P HA 0.073 nan 4.420 nan 0.000 0.274 223 P C -0.421 176.880 177.300 0.001 0.000 1.231 223 P CA 0.021 63.102 63.100 -0.033 0.000 0.790 223 P CB 0.269 31.831 31.700 -0.230 0.000 0.951 224 T N 0.026 114.608 114.554 0.047 0.000 2.875 224 T HA 0.569 4.939 4.350 0.033 0.000 0.284 224 T C -0.023 174.691 174.700 0.022 0.000 0.995 224 T CA -0.796 61.323 62.100 0.032 0.000 1.060 224 T CB 0.356 69.249 68.868 0.042 0.000 0.967 224 T HN 0.186 nan 8.240 nan 0.000 0.476 225 L N 2.197 123.422 121.223 0.003 0.000 2.331 225 L HA 0.680 5.040 4.340 0.033 0.000 0.275 225 L C 0.112 176.984 176.870 0.003 0.000 1.022 225 L CA -0.805 54.029 54.840 -0.011 0.000 0.812 225 L CB 1.828 43.866 42.059 -0.036 0.000 1.257 225 L HN 0.864 nan 8.230 nan 0.000 0.435 226 E N 1.880 122.081 120.200 0.002 0.000 2.349 226 E HA 0.376 4.746 4.350 0.033 0.000 0.290 226 E C -2.012 174.594 176.600 0.008 0.000 0.901 226 E CA -0.456 55.951 56.400 0.012 0.000 0.800 226 E CB 2.255 31.965 29.700 0.018 0.000 1.303 226 E HN 0.294 nan 8.360 nan 0.000 0.397 227 V N 3.944 123.865 119.914 0.012 0.000 2.384 227 V HA 0.537 4.677 4.120 0.033 0.000 0.287 227 V C 0.361 176.386 176.094 -0.116 0.000 1.020 227 V CA -0.228 62.075 62.300 0.005 0.000 0.850 227 V CB 1.048 32.909 31.823 0.064 0.000 0.987 227 V HN 0.829 nan 8.190 nan 0.000 0.436 228 T N 1.572 116.034 114.554 -0.154 0.000 2.742 228 T HA 0.693 5.063 4.350 0.033 0.000 0.282 228 T C -0.895 173.630 174.700 -0.291 0.000 1.025 228 T CA -0.771 61.172 62.100 -0.263 0.000 1.020 228 T CB 2.360 71.169 68.868 -0.099 0.000 1.317 228 T HN 0.603 nan 8.240 nan 0.000 0.538 229 Q N 0.183 119.863 119.800 -0.200 0.000 2.347 229 Q HA 0.481 4.840 4.340 0.033 0.000 0.271 229 Q C -1.530 174.444 176.000 -0.043 0.000 1.064 229 Q CA -0.628 55.118 55.803 -0.094 0.000 0.800 229 Q CB 2.527 31.270 28.738 0.009 0.000 1.304 229 Q HN 0.773 nan 8.270 nan 0.000 0.438 230 Q N 2.984 122.759 119.800 -0.043 0.000 2.348 230 Q HA 0.568 4.927 4.340 0.033 0.000 0.271 230 Q C -2.441 173.533 176.000 -0.044 0.000 1.067 230 Q CA -2.251 53.520 55.803 -0.053 0.000 0.839 230 Q CB 2.037 30.721 28.738 -0.090 0.000 1.354 230 Q HN 0.434 nan 8.270 nan 0.000 0.447 231 P HA 0.071 nan 4.420 nan 0.000 0.271 231 P C -1.368 175.903 177.300 -0.049 0.000 1.220 231 P CA -0.083 62.995 63.100 -0.036 0.000 0.768 231 P CB 0.747 32.427 31.700 -0.034 0.000 0.848 232 V N 4.600 124.492 119.914 -0.037 0.000 2.513 232 V HA 0.298 4.437 4.120 0.033 0.000 0.299 232 V C 1.816 177.892 176.094 -0.030 0.000 1.035 232 V CA -0.475 61.801 62.300 -0.040 0.000 0.889 232 V CB 1.661 33.468 31.823 -0.027 0.000 0.988 232 V HN 0.537 nan 8.190 nan 0.000 0.440 233 R N 3.879 124.360 120.500 -0.033 0.000 2.088 233 R HA -0.026 4.334 4.340 0.033 0.000 0.232 233 R C 1.111 177.401 176.300 -0.016 0.000 1.136 233 R CA 1.623 57.709 56.100 -0.024 0.000 0.926 233 R CB -0.276 30.008 30.300 -0.026 0.000 0.837 233 R HN 0.849 nan 8.270 nan 0.000 0.429 234 A N 1.696 124.509 122.820 -0.013 0.000 2.520 234 A HA 0.016 4.356 4.320 0.033 0.000 0.235 234 A C -0.272 177.308 177.584 -0.007 0.000 1.065 234 A CA 0.029 52.062 52.037 -0.007 0.000 0.764 234 A CB -0.003 18.995 19.000 -0.003 0.000 1.002 234 A HN 0.627 nan 8.150 nan 0.000 0.502 235 E N 0.959 121.157 120.200 -0.005 0.000 2.314 235 E HA 0.447 4.817 4.350 0.033 0.000 0.262 235 E C -0.133 176.466 176.600 -0.002 0.000 1.093 235 E CA -0.593 55.805 56.400 -0.004 0.000 0.908 235 E CB 0.336 30.034 29.700 -0.003 0.000 1.091 235 E HN 0.565 nan 8.360 nan 0.000 0.425 236 N N -0.430 118.269 118.700 -0.002 0.000 2.878 236 N HA -0.185 4.574 4.740 0.033 0.000 0.247 236 N C -1.443 174.065 175.510 -0.002 0.000 1.021 236 N CA 1.324 54.373 53.050 -0.002 0.000 0.873 236 N CB -1.070 37.416 38.487 -0.002 0.000 1.128 236 N HN 0.645 nan 8.380 nan 0.000 0.571 237 Q N -0.335 119.464 119.800 -0.002 0.000 2.331 237 Q HA 0.699 5.059 4.340 0.033 0.000 0.272 237 Q C -0.775 175.224 176.000 -0.002 0.000 1.062 237 Q CA -0.934 54.868 55.803 -0.001 0.000 0.806 237 Q CB 3.126 31.866 28.738 0.003 0.000 1.312 237 Q HN 0.130 nan 8.270 nan 0.000 0.431 238 V N -0.432 119.481 119.914 -0.002 0.000 2.709 238 V HA 0.618 4.757 4.120 0.033 0.000 0.308 238 V C -1.055 175.037 176.094 -0.005 0.000 1.062 238 V CA -0.890 61.409 62.300 -0.002 0.000 0.901 238 V CB 2.026 33.856 31.823 0.011 0.000 1.003 238 V HN 0.728 nan 8.190 nan 0.000 0.425 239 N N 3.323 122.017 118.700 -0.011 0.000 2.420 239 N HA 0.442 5.202 4.740 0.033 0.000 0.249 239 N C -0.834 174.668 175.510 -0.014 0.000 1.033 239 N CA -0.105 52.949 53.050 0.006 0.000 0.944 239 N CB 1.193 39.637 38.487 -0.072 0.000 1.113 239 N HN 0.713 nan 8.380 nan 0.000 0.502 240 V N 3.048 122.938 119.914 -0.039 0.000 2.398 240 V HA 0.475 4.615 4.120 0.033 0.000 0.286 240 V C 0.417 176.520 176.094 0.015 0.000 1.026 240 V CA -0.671 61.584 62.300 -0.075 0.000 0.868 240 V CB 1.208 32.941 31.823 -0.150 0.000 0.982 240 V HN 0.792 nan 8.190 nan 0.000 0.443 241 T N 1.079 115.705 114.554 0.120 0.000 2.912 241 T HA 0.586 4.955 4.350 0.033 0.000 0.288 241 T C -0.693 174.181 174.700 0.289 0.000 1.030 241 T CA -0.730 61.520 62.100 0.250 0.000 1.020 241 T CB 1.658 70.602 68.868 0.126 0.000 1.056 241 T HN 0.685 nan 8.240 nan 0.000 0.480 242 c N 3.383 122.149 118.600 0.277 0.000 2.364 242 c HA 0.519 5.109 4.570 0.033 0.000 0.324 242 c C -0.540 173.540 174.090 -0.016 0.000 1.234 242 c CA -0.382 55.985 56.329 0.062 0.000 1.417 242 c CB 0.404 42.809 42.510 -0.175 0.000 2.101 242 c HN 0.950 nan 8.230 nan 0.000 0.466 243 Q N 4.482 124.281 119.800 -0.002 0.000 2.314 243 Q HA 0.450 4.810 4.340 0.033 0.000 0.259 243 Q C -0.826 175.199 176.000 0.041 0.000 0.951 243 Q CA -0.395 55.416 55.803 0.014 0.000 0.909 243 Q CB 2.094 30.852 28.738 0.033 0.000 1.236 243 Q HN 0.632 nan 8.270 nan 0.000 0.444 244 V N 4.219 124.195 119.914 0.103 0.000 2.294 244 V HA 0.366 4.506 4.120 0.033 0.000 0.272 244 V C 0.047 176.353 176.094 0.353 0.000 1.027 244 V CA -0.493 61.898 62.300 0.152 0.000 0.823 244 V CB 0.497 32.391 31.823 0.119 0.000 1.030 244 V HN 0.604 nan 8.190 nan 0.000 0.457 245 R N 3.465 124.129 120.500 0.274 0.000 2.711 245 R HA 0.563 4.923 4.340 0.033 0.000 0.284 245 R C -0.344 176.120 176.300 0.274 0.000 0.968 245 R CA -1.006 55.261 56.100 0.277 0.000 0.924 245 R CB 1.573 31.959 30.300 0.144 0.000 1.162 245 R HN 0.586 nan 8.270 nan 0.000 0.465 246 K N 1.581 122.078 120.400 0.162 0.000 3.419 246 K HA -0.198 4.141 4.320 0.033 0.000 0.272 246 K C -0.841 175.828 176.600 0.115 0.000 0.973 246 K CA 0.841 57.161 56.287 0.054 0.000 0.749 246 K CB -1.742 30.781 32.500 0.038 0.000 1.403 246 K HN 0.509 nan 8.250 nan 0.000 0.456 247 F N -1.225 118.744 119.950 0.031 0.000 2.598 247 F HA 0.805 5.352 4.527 0.032 0.000 0.327 247 F C -0.483 175.444 175.800 0.212 0.000 1.057 247 F CA -1.475 56.513 58.000 -0.020 0.000 0.957 247 F CB 1.267 40.096 39.000 -0.286 0.000 1.278 247 F HN 0.051 nan 8.300 nan 0.000 0.484 248 Y N 1.867 122.344 120.300 0.294 0.000 2.465 248 Y HA 0.449 5.018 4.550 0.032 0.000 0.323 248 Y C -2.977 173.194 175.900 0.452 0.000 1.191 248 Y CA -1.936 56.360 58.100 0.327 0.000 1.082 248 Y CB 2.351 40.861 38.460 0.083 0.000 1.334 248 Y HN 0.519 nan 8.280 nan 0.000 0.449 249 P HA 0.069 nan 4.420 nan 0.000 0.302 249 P C -0.925 176.371 177.300 -0.007 0.000 1.307 249 P CA -0.235 62.402 63.100 -0.772 0.000 0.754 249 P CB 0.853 32.143 31.700 -0.684 0.000 1.298 250 Q N 0.884 120.601 119.800 -0.137 0.000 3.027 250 Q HA 0.159 4.519 4.340 0.033 0.000 0.260 250 Q C -0.690 175.279 176.000 -0.052 0.000 1.379 250 Q CA 0.239 56.010 55.803 -0.054 0.000 1.038 250 Q CB -0.952 27.470 28.738 -0.526 0.000 1.578 250 Q HN 0.309 nan 8.270 nan 0.000 0.571 251 R N 1.997 122.520 120.500 0.037 0.000 2.575 251 R HA 0.512 4.872 4.340 0.033 0.000 0.292 251 R C -1.488 174.780 176.300 -0.052 0.000 1.246 251 R CA -0.311 55.741 56.100 -0.080 0.000 0.973 251 R CB 1.205 31.417 30.300 -0.146 0.000 1.187 251 R HN 0.349 nan 8.270 nan 0.000 0.478 252 L N 2.231 123.380 121.223 -0.123 0.000 2.543 252 L HA 0.427 4.786 4.340 0.033 0.000 0.265 252 L C -1.565 175.162 176.870 -0.238 0.000 0.945 252 L CA -0.424 54.307 54.840 -0.181 0.000 0.869 252 L CB 2.152 43.998 42.059 -0.355 0.000 1.294 252 L HN 0.568 nan 8.230 nan 0.000 0.405 253 Q N 3.749 123.452 119.800 -0.161 0.000 2.333 253 Q HA 0.677 5.036 4.340 0.033 0.000 0.267 253 Q C -1.950 173.999 176.000 -0.085 0.000 1.012 253 Q CA -0.680 55.049 55.803 -0.124 0.000 0.824 253 Q CB 2.114 30.797 28.738 -0.091 0.000 1.290 253 Q HN 0.610 nan 8.270 nan 0.000 0.449 254 L N 3.112 124.314 121.223 -0.035 0.000 2.381 254 L HA 0.630 4.990 4.340 0.033 0.000 0.274 254 L C -1.410 175.417 176.870 -0.072 0.000 0.988 254 L CA 0.109 54.922 54.840 -0.047 0.000 0.824 254 L CB 2.327 44.431 42.059 0.075 0.000 1.263 254 L HN 0.696 nan 8.230 nan 0.000 0.410 255 T N 3.905 118.385 114.554 -0.123 0.000 2.779 255 T HA 0.366 4.736 4.350 0.033 0.000 0.280 255 T C -0.958 173.681 174.700 -0.101 0.000 0.987 255 T CA 0.062 62.127 62.100 -0.057 0.000 0.966 255 T CB 0.496 69.353 68.868 -0.018 0.000 0.933 255 T HN 0.530 nan 8.240 nan 0.000 0.442 256 W N 3.572 124.877 121.300 0.008 0.000 2.322 256 W HA 0.557 5.237 4.660 0.033 0.000 0.307 256 W C -0.273 176.248 176.519 0.004 0.000 1.220 256 W CA -0.773 56.573 57.345 0.002 0.000 1.210 256 W CB 0.674 30.125 29.460 -0.015 0.000 1.223 256 W HN 0.295 nan 8.180 nan 0.000 0.511 257 L N 2.760 124.169 121.223 0.309 0.000 2.334 257 L HA 0.467 4.827 4.340 0.033 0.000 0.273 257 L C -0.249 176.727 176.870 0.178 0.000 1.013 257 L CA -1.043 53.907 54.840 0.183 0.000 0.816 257 L CB 2.047 44.172 42.059 0.109 0.000 1.278 257 L HN 0.362 nan 8.230 nan 0.000 0.431 258 E N 2.183 122.449 120.200 0.111 0.000 2.331 258 E HA 0.180 4.550 4.350 0.033 0.000 0.243 258 E C -0.477 176.157 176.600 0.058 0.000 0.925 258 E CA -0.285 56.164 56.400 0.081 0.000 0.760 258 E CB 0.522 30.254 29.700 0.053 0.000 1.254 258 E HN 0.658 nan 8.360 nan 0.000 0.419 259 N N 3.157 121.891 118.700 0.057 0.000 2.741 259 N HA -0.242 4.518 4.740 0.033 0.000 0.250 259 N C 0.452 175.984 175.510 0.036 0.000 1.115 259 N CA 1.642 54.716 53.050 0.040 0.000 0.724 259 N CB -0.895 37.609 38.487 0.029 0.000 1.090 259 N HN 0.860 nan 8.380 nan 0.000 0.558 260 G N -2.011 106.815 108.800 0.043 0.000 2.159 260 G HA2 -0.272 3.708 3.960 0.033 0.000 0.227 260 G HA3 -0.272 3.708 3.960 0.033 0.000 0.227 260 G C -0.319 174.602 174.900 0.035 0.000 0.986 260 G CA 0.084 45.205 45.100 0.035 0.000 0.651 260 G HN 0.473 nan 8.290 nan 0.000 0.523 261 N N 0.421 119.146 118.700 0.042 0.000 2.408 261 N HA 0.416 5.176 4.740 0.033 0.000 0.280 261 N C 0.203 175.745 175.510 0.053 0.000 1.002 261 N CA -0.391 52.683 53.050 0.039 0.000 0.907 261 N CB 2.163 40.669 38.487 0.032 0.000 1.161 261 N HN -0.003 nan 8.380 nan 0.000 0.488 262 V N 2.517 122.459 119.914 0.047 0.000 2.420 262 V HA -0.073 4.067 4.120 0.033 0.000 0.274 262 V C 1.678 177.810 176.094 0.064 0.000 1.003 262 V CA 0.612 62.948 62.300 0.060 0.000 1.092 262 V CB 0.692 32.541 31.823 0.043 0.000 1.002 262 V HN 0.730 nan 8.190 nan 0.000 0.473 263 S N 5.217 120.974 115.700 0.095 0.000 2.406 263 S HA 0.148 4.638 4.470 0.033 0.000 0.224 263 S C 0.837 175.483 174.600 0.077 0.000 1.030 263 S CA 0.465 58.710 58.200 0.074 0.000 0.958 263 S CB 0.163 63.407 63.200 0.073 0.000 0.811 263 S HN 0.784 nan 8.310 nan 0.000 0.489 264 R N -0.664 119.917 120.500 0.135 0.000 2.664 264 R HA 0.365 4.725 4.340 0.033 0.000 0.260 264 R C -1.926 174.464 176.300 0.149 0.000 1.062 264 R CA -0.321 55.856 56.100 0.129 0.000 0.902 264 R CB 1.210 31.591 30.300 0.136 0.000 1.258 264 R HN 0.201 nan 8.270 nan 0.000 0.465 265 T N 1.957 116.569 114.554 0.098 0.000 2.887 265 T HA 0.487 4.856 4.350 0.033 0.000 0.288 265 T C -1.441 173.307 174.700 0.079 0.000 1.021 265 T CA -0.600 61.543 62.100 0.072 0.000 1.000 265 T CB 1.663 70.551 68.868 0.034 0.000 1.034 265 T HN 0.558 nan 8.240 nan 0.000 0.467 266 E N 0.595 120.843 120.200 0.080 0.000 2.392 266 E HA 0.492 4.862 4.350 0.033 0.000 0.279 266 E C -1.493 175.119 176.600 0.021 0.000 0.964 266 E CA -0.574 55.891 56.400 0.109 0.000 0.777 266 E CB 1.943 31.802 29.700 0.265 0.000 1.249 266 E HN 0.472 nan 8.360 nan 0.000 0.449 267 T N 1.327 115.847 114.554 -0.056 0.000 2.797 267 T HA 0.545 4.915 4.350 0.033 0.000 0.279 267 T C -0.554 173.870 174.700 -0.461 0.000 0.991 267 T CA -0.330 61.636 62.100 -0.223 0.000 0.979 267 T CB 1.286 70.059 68.868 -0.157 0.000 0.943 267 T HN 0.538 nan 8.240 nan 0.000 0.444 268 A N 2.465 124.737 122.820 -0.914 0.000 2.524 268 A HA 0.432 4.771 4.320 0.033 0.000 0.250 268 A C 1.245 178.436 177.584 -0.655 0.000 1.078 268 A CA 0.061 51.196 52.037 -1.504 0.000 0.761 268 A CB -0.029 18.052 19.000 -1.531 0.000 1.012 268 A HN 0.949 nan 8.150 nan 0.000 0.500 269 S N 1.101 116.555 115.700 -0.410 0.000 2.931 269 S HA 0.155 4.645 4.470 0.033 0.000 0.251 269 S C 0.492 175.053 174.600 -0.065 0.000 1.078 269 S CA 0.591 58.700 58.200 -0.152 0.000 0.835 269 S CB 0.089 63.271 63.200 -0.030 0.000 0.798 269 S HN 0.616 nan 8.310 nan 0.000 0.495 270 T N 3.582 118.176 114.554 0.066 0.000 2.893 270 T HA 0.698 5.067 4.350 0.033 0.000 0.324 270 T C -0.342 174.499 174.700 0.235 0.000 1.082 270 T CA -0.543 61.633 62.100 0.125 0.000 0.983 270 T CB 1.246 70.208 68.868 0.157 0.000 1.005 270 T HN 0.505 nan 8.240 nan 0.000 0.475 271 V N 1.044 121.039 119.914 0.136 0.000 2.975 271 V HA 0.926 5.066 4.120 0.033 0.000 0.318 271 V C 0.356 176.567 176.094 0.195 0.000 1.077 271 V CA -1.024 61.408 62.300 0.220 0.000 1.000 271 V CB 1.499 33.373 31.823 0.086 0.000 1.066 271 V HN 0.796 nan 8.190 nan 0.000 0.452 272 T N -0.464 114.223 114.554 0.221 0.000 2.927 272 T HA 0.653 5.023 4.350 0.033 0.000 0.281 272 T C -0.426 174.398 174.700 0.207 0.000 0.998 272 T CA -0.511 61.695 62.100 0.177 0.000 1.019 272 T CB 1.910 70.859 68.868 0.135 0.000 1.061 272 T HN 1.029 nan 8.240 nan 0.000 0.518 273 E N 0.504 120.793 120.200 0.149 0.000 2.227 273 E HA 0.361 4.731 4.350 0.033 0.000 0.268 273 E C -0.665 175.926 176.600 -0.015 0.000 0.907 273 E CA -0.918 55.522 56.400 0.067 0.000 0.786 273 E CB 1.122 30.888 29.700 0.110 0.000 1.191 273 E HN 0.611 nan 8.360 nan 0.000 0.411 274 N N 2.139 120.775 118.700 -0.107 0.000 2.502 274 N HA 0.115 4.875 4.740 0.033 0.000 0.280 274 N C 0.459 175.929 175.510 -0.067 0.000 1.223 274 N CA -0.422 52.581 53.050 -0.077 0.000 0.966 274 N CB 1.103 39.530 38.487 -0.100 0.000 1.203 274 N HN 0.457 nan 8.380 nan 0.000 0.565 275 K N 0.261 120.639 120.400 -0.035 0.000 2.209 275 K HA -0.145 4.195 4.320 0.033 0.000 0.204 275 K C 0.264 176.861 176.600 -0.006 0.000 1.048 275 K CA 1.374 57.662 56.287 0.001 0.000 0.940 275 K CB 0.026 32.527 32.500 0.002 0.000 0.729 275 K HN 0.536 nan 8.250 nan 0.000 0.451 276 D N -1.598 118.732 120.400 -0.116 0.000 2.328 276 D HA 0.036 4.695 4.640 0.033 0.000 0.226 276 D C 0.947 176.914 176.300 -0.555 0.000 1.066 276 D CA 0.731 54.584 54.000 -0.245 0.000 0.861 276 D CB 0.286 40.974 40.800 -0.186 0.000 0.912 276 D HN 0.291 nan 8.370 nan 0.000 0.521 277 G N -0.013 108.488 108.800 -0.499 0.000 2.176 277 G HA2 -0.262 3.717 3.960 0.033 0.000 0.253 277 G HA3 -0.262 3.717 3.960 0.033 0.000 0.253 277 G C 0.493 174.981 174.900 -0.686 0.000 0.979 277 G CA 0.519 45.235 45.100 -0.639 0.000 0.641 277 G HN 0.795 nan 8.290 nan 0.000 0.530 278 T N -1.719 112.498 114.554 -0.562 0.000 2.881 278 T HA 0.726 5.095 4.350 0.033 0.000 0.278 278 T C 0.003 174.251 174.700 -0.753 0.000 0.982 278 T CA -0.596 61.179 62.100 -0.543 0.000 0.989 278 T CB 1.846 70.560 68.868 -0.255 0.000 1.058 278 T HN 0.368 nan 8.240 nan 0.000 0.529 279 Y N -0.339 119.727 120.300 -0.390 0.000 2.587 279 Y HA 0.581 5.150 4.550 0.032 0.000 0.337 279 Y C 0.597 176.181 175.900 -0.526 0.000 1.065 279 Y CA -1.277 56.527 58.100 -0.493 0.000 1.126 279 Y CB 1.809 39.879 38.460 -0.649 0.000 1.279 279 Y HN 0.594 nan 8.280 nan 0.000 0.489 280 N N 0.398 119.113 118.700 0.026 0.000 2.240 280 N HA 0.304 5.064 4.740 0.033 0.000 0.302 280 N C -1.860 173.937 175.510 0.478 0.000 1.106 280 N CA -0.548 52.647 53.050 0.242 0.000 0.778 280 N CB 2.545 41.133 38.487 0.169 0.000 1.431 280 N HN 0.762 nan 8.380 nan 0.000 0.479 281 W N 1.996 123.504 121.300 0.346 0.000 3.137 281 W HA 0.609 5.288 4.660 0.033 0.000 0.324 281 W C -1.654 174.983 176.519 0.197 0.000 1.253 281 W CA -0.794 56.717 57.345 0.276 0.000 1.183 281 W CB 0.959 30.631 29.460 0.354 0.000 1.424 281 W HN 0.475 nan 8.180 nan 0.000 0.566 282 M N 3.174 122.380 119.600 -0.656 0.000 2.371 282 M HA 0.693 5.193 4.480 0.033 0.000 0.287 282 M C -1.670 174.098 176.300 -0.887 0.000 1.149 282 M CA -0.459 54.506 55.300 -0.559 0.000 0.929 282 M CB 2.075 34.580 32.600 -0.158 0.000 1.683 282 M HN 0.176 nan 8.290 nan 0.000 0.470 283 S N 3.463 118.811 115.700 -0.588 0.000 2.503 283 S HA 0.938 5.428 4.470 0.033 0.000 0.301 283 S C -1.857 172.877 174.600 0.224 0.000 1.087 283 S CA -0.457 57.560 58.200 -0.306 0.000 1.042 283 S CB 0.976 64.022 63.200 -0.256 0.000 1.043 283 S HN 0.974 nan 8.310 nan 0.000 0.489 284 W N 4.750 126.090 121.300 0.067 0.000 3.127 284 W HA 0.683 5.362 4.660 0.033 0.000 0.330 284 W C -2.365 174.033 176.519 -0.201 0.000 1.187 284 W CA -1.296 56.034 57.345 -0.024 0.000 1.198 284 W CB 0.567 29.985 29.460 -0.069 0.000 1.408 284 W HN 0.607 nan 8.180 nan 0.000 0.529 285 L N 0.939 121.992 121.223 -0.284 0.000 2.393 285 L HA 0.710 5.069 4.340 0.033 0.000 0.260 285 L C -1.421 175.384 176.870 -0.108 0.000 1.002 285 L CA -1.835 52.728 54.840 -0.462 0.000 0.818 285 L CB 1.219 42.758 42.059 -0.867 0.000 1.369 285 L HN 0.485 nan 8.230 nan 0.000 0.412 286 L N 2.423 123.622 121.223 -0.041 0.000 2.276 286 L HA 0.693 5.052 4.340 0.033 0.000 0.286 286 L C -0.172 176.659 176.870 -0.064 0.000 1.061 286 L CA -0.450 54.411 54.840 0.036 0.000 0.807 286 L CB 1.622 43.748 42.059 0.111 0.000 1.177 286 L HN 0.575 nan 8.230 nan 0.000 0.429 296 V N 1.552 121.462 119.914 -0.007 0.000 2.711 296 V HA 0.589 4.729 4.120 0.033 0.000 0.304 296 V C -0.172 175.928 176.094 0.009 0.000 1.097 296 V CA -1.144 61.159 62.300 0.005 0.000 0.906 296 V CB 2.034 33.862 31.823 0.009 0.000 1.015 296 V HN 0.574 nan 8.190 nan 0.000 0.427 297 K N 4.288 124.702 120.400 0.024 0.000 2.183 297 K HA 0.726 5.066 4.320 0.033 0.000 0.274 297 K C -1.394 175.259 176.600 0.087 0.000 1.009 297 K CA -0.598 55.715 56.287 0.043 0.000 0.888 297 K CB 1.316 33.839 32.500 0.038 0.000 1.078 297 K HN 0.588 nan 8.250 nan 0.000 0.459 298 L N 2.869 124.176 121.223 0.140 0.000 2.322 298 L HA 0.377 4.736 4.340 0.033 0.000 0.281 298 L C -0.400 176.620 176.870 0.250 0.000 1.014 298 L CA -0.540 54.431 54.840 0.218 0.000 0.815 298 L CB 2.155 44.371 42.059 0.261 0.000 1.247 298 L HN 0.609 nan 8.230 nan 0.000 0.421 299 T N 1.426 116.128 114.554 0.247 0.000 2.812 299 T HA 0.181 4.551 4.350 0.033 0.000 0.282 299 T C -0.848 173.898 174.700 0.076 0.000 0.990 299 T CA -0.348 61.841 62.100 0.147 0.000 0.960 299 T CB 1.343 70.260 68.868 0.082 0.000 0.948 299 T HN 0.608 nan 8.240 nan 0.000 0.438 300 c N 5.253 123.787 118.600 -0.109 0.000 2.246 300 c HA 0.523 5.112 4.570 0.033 0.000 0.329 300 c C 0.210 174.130 174.090 -0.283 0.000 1.221 300 c CA -0.404 55.628 56.329 -0.494 0.000 1.697 300 c CB -0.958 41.198 42.510 -0.590 0.000 2.312 300 c HN 0.916 nan 8.230 nan 0.000 0.509 301 Q N 5.090 124.732 119.800 -0.264 0.000 2.348 301 Q HA 0.616 4.975 4.340 0.033 0.000 0.265 301 Q C -1.461 174.449 176.000 -0.151 0.000 0.998 301 Q CA -0.367 55.345 55.803 -0.150 0.000 0.831 301 Q CB 1.582 30.269 28.738 -0.086 0.000 1.251 301 Q HN 0.712 nan 8.270 nan 0.000 0.456 302 V N 4.180 124.023 119.914 -0.119 0.000 2.513 302 V HA 0.331 4.471 4.120 0.033 0.000 0.299 302 V C -0.776 175.277 176.094 -0.068 0.000 1.035 302 V CA -0.607 61.630 62.300 -0.105 0.000 0.889 302 V CB 1.892 33.642 31.823 -0.122 0.000 0.988 302 V HN 0.808 nan 8.190 nan 0.000 0.440 303 E N 3.618 123.779 120.200 -0.064 0.000 2.149 303 E HA 0.309 4.678 4.350 0.033 0.000 0.255 303 E C -0.705 175.878 176.600 -0.029 0.000 0.888 303 E CA -0.401 55.973 56.400 -0.044 0.000 0.742 303 E CB 1.194 30.862 29.700 -0.053 0.000 1.164 303 E HN 0.708 nan 8.360 nan 0.000 0.422 304 H N 3.477 122.480 119.070 -0.112 0.000 2.552 304 H HA 0.047 4.622 4.556 0.033 0.000 0.311 304 H C -0.200 175.087 175.328 -0.068 0.000 1.071 304 H CA -0.285 55.693 56.048 -0.117 0.000 1.307 304 H CB 0.767 30.465 29.762 -0.108 0.000 1.416 304 H HN 0.600 nan 8.280 nan 0.000 0.464 305 D N 3.767 123.869 120.400 -0.498 0.000 2.701 305 D HA -0.192 4.468 4.640 0.033 0.000 0.235 305 D C 1.055 177.216 176.300 -0.232 0.000 1.155 305 D CA 1.857 55.596 54.000 -0.436 0.000 0.649 305 D CB -1.331 39.070 40.800 -0.666 0.000 1.050 305 D HN 1.128 nan 8.370 nan 0.000 0.425 306 G N -1.121 107.586 108.800 -0.155 0.000 2.155 306 G HA2 -0.335 3.645 3.960 0.033 0.000 0.257 306 G HA3 -0.335 3.645 3.960 0.033 0.000 0.257 306 G C 0.214 175.068 174.900 -0.077 0.000 0.983 306 G CA 0.643 45.682 45.100 -0.100 0.000 0.676 306 G HN 0.552 nan 8.290 nan 0.000 0.528 307 Q N -0.106 119.649 119.800 -0.075 0.000 2.199 307 Q HA 0.493 4.852 4.340 0.033 0.000 0.232 307 Q C -2.235 173.751 176.000 -0.024 0.000 0.969 307 Q CA -1.833 53.946 55.803 -0.040 0.000 0.925 307 Q CB 0.132 28.860 28.738 -0.016 0.000 1.198 307 Q HN 0.187 nan 8.270 nan 0.000 0.494 308 P HA 0.043 nan 4.420 nan 0.000 0.265 308 P C -0.915 176.379 177.300 -0.010 0.000 1.193 308 P CA 0.165 63.258 63.100 -0.012 0.000 0.765 308 P CB 0.295 31.992 31.700 -0.006 0.000 0.823 309 A N 3.074 125.884 122.820 -0.016 0.000 2.561 309 A HA 0.350 4.690 4.320 0.033 0.000 0.234 309 A C 0.392 177.965 177.584 -0.018 0.000 1.055 309 A CA 0.149 52.173 52.037 -0.022 0.000 0.756 309 A CB -0.403 18.581 19.000 -0.026 0.000 0.986 309 A HN 0.488 nan 8.150 nan 0.000 0.505 310 V N 0.119 120.018 119.914 -0.026 0.000 2.914 310 V HA 0.971 5.110 4.120 0.033 0.000 0.314 310 V C -0.221 175.849 176.094 -0.041 0.000 1.084 310 V CA 0.024 62.310 62.300 -0.023 0.000 0.963 310 V CB 1.684 33.497 31.823 -0.017 0.000 1.025 310 V HN 1.630 nan 8.190 nan 0.000 0.432 311 S N 1.639 117.319 115.700 -0.032 0.000 2.550 311 S HA 0.737 5.227 4.470 0.033 0.000 0.270 311 S C -1.375 173.212 174.600 -0.022 0.000 1.145 311 S CA -1.090 57.085 58.200 -0.043 0.000 0.852 311 S CB 2.160 65.338 63.200 -0.036 0.000 1.119 311 S HN 0.851 nan 8.310 nan 0.000 0.465 312 K N 1.024 121.409 120.400 -0.024 0.000 2.316 312 K HA 0.742 5.081 4.320 0.033 0.000 0.251 312 K C -0.816 175.809 176.600 0.043 0.000 0.934 312 K CA -0.629 55.666 56.287 0.013 0.000 0.802 312 K CB 2.197 34.705 32.500 0.014 0.000 1.171 312 K HN 0.689 nan 8.250 nan 0.000 0.426 313 S N 0.626 116.371 115.700 0.075 0.000 2.568 313 S HA 0.487 4.977 4.470 0.033 0.000 0.302 313 S C -1.201 173.507 174.600 0.180 0.000 1.082 313 S CA -0.602 57.666 58.200 0.114 0.000 1.009 313 S CB 1.275 64.520 63.200 0.075 0.000 1.069 313 S HN 0.650 nan 8.310 nan 0.000 0.500 314 H N 0.261 119.380 119.070 0.080 0.000 2.961 314 H HA 0.492 5.067 4.556 0.033 0.000 0.371 314 H C -1.660 173.705 175.328 0.062 0.000 1.190 314 H CA -0.517 55.575 56.048 0.074 0.000 1.138 314 H CB 1.325 31.146 29.762 0.099 0.000 1.816 314 H HN 0.461 nan 8.280 nan 0.000 0.551 315 D N 2.525 122.574 120.400 -0.586 0.000 2.269 315 D HA 0.277 4.936 4.640 0.033 0.000 0.244 315 D C -0.222 175.891 176.300 -0.312 0.000 0.992 315 D CA -0.488 53.317 54.000 -0.325 0.000 0.894 315 D CB 2.291 42.957 40.800 -0.222 0.000 1.248 315 D HN 0.370 nan 8.370 nan 0.000 0.468 316 L N 1.584 122.748 121.223 -0.099 0.000 2.350 316 L HA 0.296 4.655 4.340 0.033 0.000 0.275 316 L C 1.338 178.190 176.870 -0.030 0.000 1.099 316 L CA -0.473 54.352 54.840 -0.025 0.000 0.808 316 L CB 0.571 42.634 42.059 0.006 0.000 1.149 316 L HN 0.413 nan 8.230 nan 0.000 0.442 317 K N 0.000 120.401 120.400 0.002 0.000 2.780 317 K HA 0.000 4.340 4.320 0.033 0.000 0.191 317 K CA 0.000 56.288 56.287 0.002 0.000 0.838 317 K CB 0.000 32.511 32.500 0.018 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543