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 3l4o_1_D DATA FIRST_RESID 11 DATA SEQUENCE QETQGQAAAR AAAADLAAGQ DDEPRILEAP APDARRVYVN DPAHFAAVTQ DATA SEQUENCE QFVIDGEAGR VIGMIDGGFL PNPVVADDGS FIAHASTVFS RIARGERTDY DATA SEQUENCE VEVFDPVTLL PTADIELPDA PRFLVGTYPW MTSLTPDGKT LLFYQFSPAP DATA SEQUENCE AVGVVDLEGK AFKRMLDVPD cYHIFPTAPD TFFMHcRDGS LAKVAFGTEG DATA SEQUENCE TPEITHTEVF HPEDEFLINH PAYSQKAGRL VWPTYTGKIH QIDLSSGDAK DATA SEQUENCE FLPAVEALTE AERADGWRPG GWQQVAYHRA LDRIYLLVDQ RDEWRHKTAS DATA SEQUENCE RFVVVLDAKT GERLAKFEMG HEIDSINVSQ DEKPLLYALS TGDKTLYIHD DATA SEQUENCE AESGEELRSV NQLGHGPQVI TTADMG 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 11 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 11 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 12 E N 2.238 122.430 120.200 -0.013 0.000 2.299 12 E HA 0.215 4.568 4.350 0.005 0.000 0.272 12 E C -0.361 176.230 176.600 -0.015 0.000 1.043 12 E CA 0.446 56.838 56.400 -0.013 0.000 0.895 12 E CB 0.684 30.377 29.700 -0.011 0.000 1.011 12 E HN 0.389 nan 8.360 nan 0.000 0.432 13 T N 1.104 115.649 114.554 -0.016 0.000 2.766 13 T HA -0.046 4.307 4.350 0.005 0.000 0.295 13 T C 1.334 176.024 174.700 -0.018 0.000 1.024 13 T CA -0.007 62.082 62.100 -0.018 0.000 1.018 13 T CB 1.203 70.059 68.868 -0.019 0.000 1.002 13 T HN 0.675 nan 8.240 nan 0.000 0.532 14 Q N 0.609 120.397 119.800 -0.020 0.000 2.119 14 Q HA -0.006 4.338 4.340 0.005 0.000 0.201 14 Q C 2.235 178.225 176.000 -0.017 0.000 0.972 14 Q CA 1.588 57.379 55.803 -0.019 0.000 0.847 14 Q CB -1.045 27.680 28.738 -0.022 0.000 0.903 14 Q HN 0.869 nan 8.270 nan 0.000 0.433 15 G N 1.012 109.801 108.800 -0.018 0.000 2.408 15 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 15 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 15 G C 1.368 176.260 174.900 -0.013 0.000 1.150 15 G CA 0.747 45.837 45.100 -0.016 0.000 0.776 15 G HN 0.413 nan 8.290 nan 0.000 0.542 16 Q N 0.278 120.070 119.800 -0.013 0.000 2.046 16 Q HA 0.073 4.416 4.340 0.005 0.000 0.200 16 Q C 2.999 178.993 176.000 -0.010 0.000 0.975 16 Q CA 1.265 57.061 55.803 -0.011 0.000 0.836 16 Q CB -0.284 28.447 28.738 -0.011 0.000 0.896 16 Q HN 0.443 nan 8.270 nan 0.000 0.428 17 A N 1.126 123.939 122.820 -0.011 0.000 1.933 17 A HA -0.129 4.194 4.320 0.005 0.000 0.218 17 A C 2.267 179.846 177.584 -0.009 0.000 1.175 17 A CA 1.614 53.645 52.037 -0.010 0.000 0.628 17 A CB -0.736 18.258 19.000 -0.011 0.000 0.814 17 A HN 0.397 nan 8.150 nan 0.000 0.444 18 A N -0.368 122.446 122.820 -0.010 0.000 1.968 18 A HA 0.269 4.592 4.320 0.005 0.000 0.217 18 A C 2.435 180.014 177.584 -0.008 0.000 1.169 18 A CA 1.690 53.721 52.037 -0.009 0.000 0.638 18 A CB -0.798 18.196 19.000 -0.010 0.000 0.812 18 A HN 0.963 nan 8.150 nan 0.000 0.446 19 A N 0.107 122.922 122.820 -0.008 0.000 1.898 19 A HA -0.137 4.186 4.320 0.005 0.000 0.216 19 A C 2.223 179.803 177.584 -0.006 0.000 1.181 19 A CA 1.680 53.713 52.037 -0.007 0.000 0.620 19 A CB -0.465 18.530 19.000 -0.007 0.000 0.819 19 A HN 0.577 nan 8.150 nan 0.000 0.442 20 R N -0.274 120.222 120.500 -0.007 0.000 2.081 20 R HA -0.055 4.288 4.340 0.005 0.000 0.235 20 R C 2.192 178.488 176.300 -0.005 0.000 1.131 20 R CA 1.531 57.627 56.100 -0.006 0.000 0.960 20 R CB -0.417 29.880 30.300 -0.006 0.000 0.856 20 R HN 0.388 nan 8.270 nan 0.000 0.436 21 A N 0.652 123.469 122.820 -0.006 0.000 1.930 21 A HA 0.003 4.326 4.320 0.005 0.000 0.217 21 A C 2.352 179.933 177.584 -0.004 0.000 1.175 21 A CA 1.398 53.432 52.037 -0.005 0.000 0.627 21 A CB -0.680 18.317 19.000 -0.005 0.000 0.815 21 A HN 0.544 nan 8.150 nan 0.000 0.443 22 A N -0.080 122.738 122.820 -0.005 0.000 1.930 22 A HA 0.202 4.525 4.320 0.005 0.000 0.217 22 A C 2.469 180.050 177.584 -0.004 0.000 1.175 22 A CA 1.888 53.923 52.037 -0.004 0.000 0.627 22 A CB -0.919 18.079 19.000 -0.005 0.000 0.815 22 A HN 0.998 nan 8.150 nan 0.000 0.443 23 A N -0.132 122.686 122.820 -0.004 0.000 1.933 23 A HA 0.179 4.502 4.320 0.005 0.000 0.218 23 A C 2.464 180.046 177.584 -0.003 0.000 1.175 23 A CA 1.966 54.001 52.037 -0.004 0.000 0.628 23 A CB -0.892 18.106 19.000 -0.004 0.000 0.814 23 A HN 1.001 nan 8.150 nan 0.000 0.444 24 A N -0.003 122.815 122.820 -0.003 0.000 1.898 24 A HA -0.143 4.180 4.320 0.005 0.000 0.216 24 A C 1.759 179.342 177.584 -0.003 0.000 1.181 24 A CA 1.814 53.849 52.037 -0.003 0.000 0.620 24 A CB -0.513 18.486 19.000 -0.003 0.000 0.819 24 A HN 0.440 nan 8.150 nan 0.000 0.442 25 D N -0.370 120.028 120.400 -0.003 0.000 2.117 25 D HA -0.124 4.519 4.640 0.005 0.000 0.197 25 D C 1.853 178.152 176.300 -0.002 0.000 0.987 25 D CA 1.206 55.204 54.000 -0.002 0.000 0.829 25 D CB -0.453 40.346 40.800 -0.002 0.000 0.961 25 D HN 0.323 nan 8.370 nan 0.000 0.460 26 L N 1.112 122.334 121.223 -0.002 0.000 1.989 26 L HA -0.125 4.218 4.340 0.005 0.000 0.211 26 L C 2.120 178.989 176.870 -0.002 0.000 1.071 26 L CA 2.115 56.953 54.840 -0.002 0.000 0.749 26 L CB -1.009 41.049 42.059 -0.002 0.000 0.890 26 L HN -0.000 nan 8.230 nan 0.000 0.431 27 A N -0.692 122.127 122.820 -0.002 0.000 1.933 27 A HA -0.047 4.277 4.320 0.005 0.000 0.218 27 A C 2.316 179.899 177.584 -0.002 0.000 1.175 27 A CA 1.686 53.722 52.037 -0.002 0.000 0.628 27 A CB -1.112 17.887 19.000 -0.002 0.000 0.814 27 A HN 0.591 nan 8.150 nan 0.000 0.444 28 A N -1.789 121.030 122.820 -0.002 0.000 2.206 28 A HA 0.389 4.712 4.320 0.005 0.000 0.211 28 A C 1.839 179.422 177.584 -0.001 0.000 1.158 28 A CA 1.254 53.291 52.037 -0.001 0.000 0.761 28 A CB -0.972 18.027 19.000 -0.001 0.000 0.801 28 A HN 1.920 nan 8.150 nan 0.000 0.473 29 G N -0.913 107.886 108.800 -0.001 0.000 2.160 29 G HA2 -0.276 3.687 3.960 0.005 0.000 0.251 29 G HA3 -0.276 3.687 3.960 0.005 0.000 0.251 29 G C 0.110 175.010 174.900 -0.001 0.000 1.008 29 G CA 0.500 45.599 45.100 -0.001 0.000 0.724 29 G HN 0.840 nan 8.290 nan 0.000 0.514 30 Q N 0.758 120.558 119.800 -0.001 0.000 2.293 30 Q HA 0.507 4.850 4.340 0.005 0.000 0.263 30 Q C 0.057 176.056 176.000 -0.001 0.000 1.002 30 Q CA -0.271 55.532 55.803 -0.001 0.000 0.910 30 Q CB 0.804 29.541 28.738 -0.001 0.000 1.185 30 Q HN 0.300 nan 8.270 nan 0.000 0.401 31 D N 2.272 122.672 120.400 -0.001 0.000 2.312 31 D HA 0.445 5.088 4.640 0.005 0.000 0.248 31 D C -1.194 175.106 176.300 -0.000 0.000 1.086 31 D CA -0.129 53.870 54.000 -0.000 0.000 0.948 31 D CB 1.033 41.833 40.800 -0.000 0.000 1.162 31 D HN 0.657 nan 8.370 nan 0.000 0.446 32 D N -0.131 120.269 120.400 -0.000 0.000 2.769 32 D HA 0.135 4.778 4.640 0.005 0.000 0.219 32 D C -1.633 174.667 176.300 -0.000 0.000 1.245 32 D CA -0.527 53.473 54.000 -0.000 0.000 0.801 32 D CB 1.136 41.936 40.800 -0.001 0.000 1.598 32 D HN 0.254 nan 8.370 nan 0.000 0.485 33 E N 2.985 123.185 120.200 0.000 0.000 2.167 33 E HA 0.449 4.802 4.350 0.005 0.000 0.284 33 E C -2.142 174.458 176.600 0.000 0.000 1.016 33 E CA -1.937 54.463 56.400 0.001 0.000 0.817 33 E CB 0.859 30.560 29.700 0.001 0.000 1.080 33 E HN 0.161 nan 8.360 nan 0.000 0.397 34 P HA -0.013 nan 4.420 nan 0.000 0.262 34 P C -0.969 176.331 177.300 0.001 0.000 1.182 34 P CA 0.422 63.522 63.100 0.000 0.000 0.761 34 P CB 0.398 32.098 31.700 -0.000 0.000 0.795 35 R N 1.815 122.315 120.500 0.001 0.000 2.829 35 R HA 0.559 4.902 4.340 0.005 0.000 0.267 35 R C -1.194 175.107 176.300 0.001 0.000 1.051 35 R CA -0.979 55.122 56.100 0.002 0.000 0.927 35 R CB 0.549 30.850 30.300 0.002 0.000 1.292 35 R HN 0.017 nan 8.270 nan 0.000 0.445 36 I N 2.554 123.125 120.570 0.003 0.000 2.325 36 I HA 0.278 4.451 4.170 0.005 0.000 0.291 36 I C 0.579 176.698 176.117 0.002 0.000 1.019 36 I CA -0.836 60.466 61.300 0.002 0.000 1.302 36 I CB 0.652 38.655 38.000 0.005 0.000 1.401 36 I HN 0.475 nan 8.210 nan 0.000 0.485 37 L N 5.774 126.996 121.223 -0.001 0.000 2.452 37 L HA 0.218 4.561 4.340 0.005 0.000 0.267 37 L C 0.823 177.694 176.870 0.001 0.000 1.188 37 L CA -0.370 54.469 54.840 -0.001 0.000 0.821 37 L CB 0.477 42.532 42.059 -0.005 0.000 1.102 37 L HN 0.541 nan 8.230 nan 0.000 0.470 38 E N 1.004 121.206 120.200 0.003 0.000 2.266 38 E HA 0.429 4.782 4.350 0.005 0.000 0.277 38 E C -0.385 176.215 176.600 -0.000 0.000 1.018 38 E CA -0.749 55.655 56.400 0.006 0.000 0.840 38 E CB 1.614 31.321 29.700 0.011 0.000 1.082 38 E HN 0.665 nan 8.360 nan 0.000 0.395 39 A N 4.229 127.048 122.820 -0.002 0.000 2.466 39 A HA 0.236 4.559 4.320 0.005 0.000 0.238 39 A C -2.115 175.466 177.584 -0.005 0.000 1.074 39 A CA -1.044 50.986 52.037 -0.012 0.000 0.774 39 A CB -0.427 18.562 19.000 -0.019 0.000 1.015 39 A HN 0.349 nan 8.150 nan 0.000 0.498 40 P HA 0.231 nan 4.420 nan 0.000 0.267 40 P C 0.038 177.338 177.300 0.001 0.000 1.200 40 P CA 0.498 63.594 63.100 -0.006 0.000 0.772 40 P CB 0.302 31.994 31.700 -0.013 0.000 0.855 41 A N 4.543 127.369 122.820 0.010 0.000 2.608 41 A HA 0.071 4.394 4.320 0.005 0.000 0.239 41 A C -1.788 175.806 177.584 0.016 0.000 1.018 41 A CA -0.412 51.636 52.037 0.018 0.000 0.766 41 A CB -1.684 17.328 19.000 0.019 0.000 0.928 41 A HN 0.428 nan 8.150 nan 0.000 0.512 42 P HA 0.187 nan 4.420 nan 0.000 0.262 42 P C -0.679 176.639 177.300 0.030 0.000 1.182 42 P CA 0.502 63.624 63.100 0.036 0.000 0.761 42 P CB 0.561 32.299 31.700 0.063 0.000 0.795 43 D N 1.200 121.614 120.400 0.025 0.000 2.744 43 D HA 0.438 5.081 4.640 0.005 0.000 0.304 43 D C 0.626 176.950 176.300 0.039 0.000 1.179 43 D CA -0.877 53.140 54.000 0.028 0.000 1.024 43 D CB 0.036 40.849 40.800 0.021 0.000 1.453 43 D HN 0.113 nan 8.370 nan 0.000 0.529 44 A N -0.655 122.191 122.820 0.043 0.000 2.015 44 A HA -0.086 4.237 4.320 0.005 0.000 0.219 44 A C 1.685 179.321 177.584 0.086 0.000 1.163 44 A CA 0.929 53.001 52.037 0.058 0.000 0.646 44 A CB -0.525 18.505 19.000 0.050 0.000 0.806 44 A HN 0.434 nan 8.150 nan 0.000 0.448 45 R N -0.768 119.778 120.500 0.077 0.000 2.359 45 R HA 0.108 4.451 4.340 0.005 0.000 0.231 45 R C 0.619 176.968 176.300 0.082 0.000 0.913 45 R CA -0.257 55.914 56.100 0.119 0.000 1.075 45 R CB -0.019 30.333 30.300 0.088 0.000 1.087 45 R HN 0.444 nan 8.270 nan 0.000 0.515 46 R N 1.567 122.073 120.500 0.009 0.000 2.491 46 R HA 0.184 4.527 4.340 0.005 0.000 0.283 46 R C -0.871 175.328 176.300 -0.169 0.000 1.072 46 R CA 0.128 56.161 56.100 -0.111 0.000 1.048 46 R CB 0.910 31.128 30.300 -0.137 0.000 0.983 46 R HN -0.112 nan 8.270 nan 0.000 0.450 47 V N 5.646 125.351 119.914 -0.347 0.000 2.841 47 V HA 0.475 4.598 4.120 0.005 0.000 0.310 47 V C -1.784 174.060 176.094 -0.417 0.000 1.090 47 V CA -0.700 61.360 62.300 -0.401 0.000 0.930 47 V CB 1.894 33.175 31.823 -0.905 0.000 1.014 47 V HN 0.765 nan 8.190 nan 0.000 0.425 48 Y N 3.815 124.009 120.300 -0.176 0.000 2.377 48 Y HA 0.740 5.293 4.550 0.006 0.000 0.339 48 Y C -0.021 175.833 175.900 -0.076 0.000 1.011 48 Y CA -0.791 57.252 58.100 -0.096 0.000 1.093 48 Y CB 2.275 40.690 38.460 -0.076 0.000 1.201 48 Y HN 0.406 nan 8.280 nan 0.000 0.455 49 V N 3.552 123.544 119.914 0.130 0.000 2.483 49 V HA 0.354 4.477 4.120 0.005 0.000 0.297 49 V C -0.941 175.270 176.094 0.194 0.000 1.027 49 V CA -1.073 61.295 62.300 0.113 0.000 0.855 49 V CB 1.564 33.411 31.823 0.040 0.000 0.995 49 V HN 0.735 nan 8.190 nan 0.000 0.424 50 N N 2.574 121.352 118.700 0.130 0.000 2.430 50 N HA 0.450 5.194 4.740 0.005 0.000 0.292 50 N C -0.952 174.606 175.510 0.081 0.000 1.051 50 N CA -0.493 52.621 53.050 0.108 0.000 0.917 50 N CB 1.478 40.008 38.487 0.072 0.000 1.164 50 N HN 0.703 nan 8.380 nan 0.000 0.484 51 D N 2.438 122.894 120.400 0.093 0.000 2.477 51 D HA 0.340 4.983 4.640 0.005 0.000 0.239 51 D C -2.081 174.209 176.300 -0.016 0.000 1.102 51 D CA -2.275 51.750 54.000 0.043 0.000 0.901 51 D CB 1.198 42.105 40.800 0.179 0.000 1.026 51 D HN 0.264 nan 8.370 nan 0.000 0.515 52 P HA 0.055 nan 4.420 nan 0.000 0.231 52 P C 0.302 177.530 177.300 -0.121 0.000 1.158 52 P CA 0.851 63.881 63.100 -0.118 0.000 0.763 52 P CB 0.090 31.663 31.700 -0.213 0.000 0.805 53 A N -1.164 121.560 122.820 -0.160 0.000 2.832 53 A HA -0.259 4.065 4.320 0.005 0.000 0.280 53 A C 0.271 177.813 177.584 -0.070 0.000 1.464 53 A CA 0.997 52.993 52.037 -0.068 0.000 0.804 53 A CB -2.884 16.168 19.000 0.087 0.000 1.020 53 A HN 0.453 nan 8.150 nan 0.000 0.563 54 H N -3.424 115.500 119.070 -0.242 0.000 2.770 54 H HA -0.224 4.335 4.556 0.006 0.000 0.309 54 H C 0.567 175.761 175.328 -0.224 0.000 1.206 54 H CA 1.669 57.482 56.048 -0.391 0.000 1.147 54 H CB -2.066 27.585 29.762 -0.185 0.000 1.422 54 H HN 1.610 nan 8.280 nan 0.000 0.420 55 F N -4.144 115.878 119.950 0.119 0.000 2.844 55 F HA -0.221 4.309 4.527 0.005 0.000 0.288 55 F C 1.387 177.347 175.800 0.267 0.000 0.732 55 F CA 0.198 58.329 58.000 0.218 0.000 1.378 55 F CB -1.870 37.260 39.000 0.216 0.000 1.597 55 F HN 0.543 nan 8.300 nan 0.000 0.376 56 A N 0.356 123.353 122.820 0.295 0.000 2.425 56 A HA 0.648 4.971 4.320 0.005 0.000 0.242 56 A C 1.500 179.241 177.584 0.262 0.000 1.077 56 A CA 0.297 52.446 52.037 0.187 0.000 0.781 56 A CB 0.396 19.435 19.000 0.065 0.000 1.020 56 A HN 0.979 nan 8.150 nan 0.000 0.494 57 A N 1.138 124.023 122.820 0.108 0.000 2.019 57 A HA 0.279 4.602 4.320 0.005 0.000 0.219 57 A C 1.046 178.751 177.584 0.202 0.000 1.164 57 A CA 1.788 53.882 52.037 0.094 0.000 0.644 57 A CB -0.984 17.988 19.000 -0.046 0.000 0.805 57 A HN 1.991 nan 8.150 nan 0.000 0.449 58 V N -3.492 116.512 119.914 0.150 0.000 2.914 58 V HA 0.861 4.984 4.120 0.005 0.000 0.314 58 V C -0.534 175.634 176.094 0.124 0.000 1.084 58 V CA 0.024 62.406 62.300 0.138 0.000 0.963 58 V CB 1.576 33.460 31.823 0.103 0.000 1.025 58 V HN 0.609 nan 8.190 nan 0.000 0.432 59 T N 0.852 115.467 114.554 0.102 0.000 2.787 59 T HA 0.732 5.085 4.350 0.005 0.000 0.297 59 T C -1.017 173.702 174.700 0.032 0.000 1.221 59 T CA -0.799 61.350 62.100 0.082 0.000 1.006 59 T CB 2.117 71.022 68.868 0.063 0.000 1.328 59 T HN 0.898 nan 8.240 nan 0.000 0.509 60 Q N 0.062 119.857 119.800 -0.009 0.000 2.397 60 Q HA 0.525 4.868 4.340 0.005 0.000 0.275 60 Q C -1.355 174.521 176.000 -0.206 0.000 1.090 60 Q CA -0.787 54.911 55.803 -0.175 0.000 0.809 60 Q CB 3.083 31.625 28.738 -0.326 0.000 1.362 60 Q HN 0.712 nan 8.270 nan 0.000 0.431 61 Q N 1.777 121.400 119.800 -0.295 0.000 2.312 61 Q HA 0.487 4.830 4.340 0.005 0.000 0.263 61 Q C -1.563 174.157 176.000 -0.466 0.000 0.995 61 Q CA -0.530 55.147 55.803 -0.211 0.000 0.853 61 Q CB 0.972 29.663 28.738 -0.078 0.000 1.300 61 Q HN 0.485 nan 8.270 nan 0.000 0.448 62 F N 2.308 122.236 119.950 -0.037 0.000 2.415 62 F HA 0.392 4.921 4.527 0.004 0.000 0.348 62 F C -0.261 175.467 175.800 -0.119 0.000 1.119 62 F CA -0.786 57.165 58.000 -0.081 0.000 1.069 62 F CB 1.539 40.478 39.000 -0.101 0.000 1.124 62 F HN 0.188 nan 8.300 nan 0.000 0.472 63 V N 5.377 125.255 119.914 -0.060 0.000 2.394 63 V HA 0.458 4.581 4.120 0.005 0.000 0.282 63 V C -0.012 175.953 176.094 -0.215 0.000 1.031 63 V CA -0.642 61.491 62.300 -0.279 0.000 0.881 63 V CB 1.344 32.994 31.823 -0.289 0.000 0.982 63 V HN 0.577 nan 8.190 nan 0.000 0.451 64 I N 3.132 123.527 120.570 -0.290 0.000 2.545 64 I HA 0.362 4.535 4.170 0.005 0.000 0.292 64 I C -0.674 175.333 176.117 -0.183 0.000 1.040 64 I CA -0.575 60.617 61.300 -0.181 0.000 1.068 64 I CB 2.320 40.227 38.000 -0.155 0.000 1.251 64 I HN 0.533 nan 8.210 nan 0.000 0.424 65 D N 4.541 124.877 120.400 -0.108 0.000 2.352 65 D HA 0.167 4.810 4.640 0.005 0.000 0.245 65 D C 1.166 177.457 176.300 -0.015 0.000 1.224 65 D CA 0.024 53.986 54.000 -0.064 0.000 0.879 65 D CB 1.591 42.363 40.800 -0.046 0.000 1.057 65 D HN 0.691 nan 8.370 nan 0.000 0.491 66 G N 3.549 112.373 108.800 0.041 0.000 2.443 66 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 66 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 66 G C 1.294 176.252 174.900 0.096 0.000 1.131 66 G CA 0.597 45.797 45.100 0.167 0.000 0.775 66 G HN 0.517 nan 8.290 nan 0.000 0.547 67 E N 1.029 121.259 120.200 0.050 0.000 2.046 67 E HA 0.127 4.480 4.350 0.005 0.000 0.190 67 E C 2.558 179.160 176.600 0.003 0.000 0.982 67 E CA 1.375 57.787 56.400 0.020 0.000 0.800 67 E CB -0.487 29.221 29.700 0.014 0.000 0.756 67 E HN 0.238 nan 8.360 nan 0.000 0.449 68 A N -0.352 122.467 122.820 -0.002 0.000 2.123 68 A HA 0.322 4.645 4.320 0.005 0.000 0.214 68 A C 1.588 179.162 177.584 -0.017 0.000 1.152 68 A CA 0.810 52.840 52.037 -0.012 0.000 0.728 68 A CB -0.688 18.302 19.000 -0.017 0.000 0.814 68 A HN 0.499 nan 8.150 nan 0.000 0.464 69 G N -0.462 108.332 108.800 -0.010 0.000 2.333 69 G HA2 -0.252 3.711 3.960 0.005 0.000 0.296 69 G HA3 -0.252 3.711 3.960 0.005 0.000 0.296 69 G C 0.002 174.877 174.900 -0.042 0.000 1.059 69 G CA 0.588 45.675 45.100 -0.022 0.000 1.050 69 G HN 0.818 nan 8.290 nan 0.000 0.508 70 R N -0.254 120.221 120.500 -0.042 0.000 2.575 70 R HA 0.536 4.879 4.340 0.005 0.000 0.293 70 R C 0.062 176.332 176.300 -0.050 0.000 0.983 70 R CA -0.853 55.220 56.100 -0.044 0.000 0.887 70 R CB 1.653 31.932 30.300 -0.035 0.000 1.184 70 R HN 0.136 nan 8.270 nan 0.000 0.445 71 V N 7.043 126.933 119.914 -0.040 0.000 2.485 71 V HA 0.034 4.157 4.120 0.005 0.000 0.287 71 V C 1.423 177.501 176.094 -0.028 0.000 1.022 71 V CA 0.371 62.660 62.300 -0.017 0.000 1.067 71 V CB 0.721 32.567 31.823 0.038 0.000 0.967 71 V HN 0.762 nan 8.190 nan 0.000 0.479 72 I N 1.933 122.473 120.570 -0.051 0.000 4.057 72 I HA 0.679 4.852 4.170 0.005 0.000 0.334 72 I C 0.743 176.826 176.117 -0.057 0.000 1.308 72 I CA 0.335 61.602 61.300 -0.055 0.000 1.125 72 I CB 0.489 38.446 38.000 -0.071 0.000 1.034 72 I HN 0.646 nan 8.210 nan 0.000 0.401 73 G N 1.103 109.865 108.800 -0.063 0.000 2.356 73 G HA2 0.570 4.533 3.960 0.005 0.000 0.294 73 G HA3 0.570 4.533 3.960 0.005 0.000 0.294 73 G C -1.624 173.212 174.900 -0.106 0.000 1.423 73 G CA -0.806 44.248 45.100 -0.075 0.000 0.806 73 G HN 0.049 nan 8.290 nan 0.000 0.527 74 M N -0.019 119.490 119.600 -0.152 0.000 2.575 74 M HA 0.599 5.083 4.480 0.005 0.000 0.284 74 M C -1.343 174.803 176.300 -0.256 0.000 1.253 74 M CA -0.821 54.327 55.300 -0.254 0.000 0.861 74 M CB 2.759 35.167 32.600 -0.319 0.000 1.733 74 M HN 0.327 nan 8.290 nan 0.000 0.462 75 I N 1.097 121.484 120.570 -0.304 0.000 2.533 75 I HA 0.344 4.517 4.170 0.005 0.000 0.290 75 I C -1.117 174.885 176.117 -0.191 0.000 1.056 75 I CA -0.597 60.507 61.300 -0.326 0.000 1.057 75 I CB 2.058 39.728 38.000 -0.551 0.000 1.240 75 I HN 0.581 nan 8.210 nan 0.000 0.423 76 D N 4.092 124.444 120.400 -0.081 0.000 2.302 76 D HA 0.560 5.203 4.640 0.005 0.000 0.248 76 D C 0.340 176.747 176.300 0.178 0.000 1.094 76 D CA 0.305 54.319 54.000 0.024 0.000 0.897 76 D CB 2.195 43.024 40.800 0.048 0.000 1.200 76 D HN 0.786 nan 8.370 nan 0.000 0.429 77 G N -0.452 108.429 108.800 0.135 0.000 2.733 77 G HA2 0.606 4.569 3.960 0.005 0.000 0.288 77 G HA3 0.606 4.569 3.960 0.005 0.000 0.288 77 G C 0.073 175.024 174.900 0.086 0.000 1.373 77 G CA -0.537 44.628 45.100 0.108 0.000 0.895 77 G HN 0.441 nan 8.290 nan 0.000 0.479 78 G N -0.940 107.891 108.800 0.050 0.000 3.182 78 G HA2 0.436 4.399 3.960 0.005 0.000 0.167 78 G HA3 0.436 4.399 3.960 0.005 0.000 0.167 78 G C -0.743 174.271 174.900 0.191 0.000 1.537 78 G CA -0.550 44.635 45.100 0.142 0.000 1.046 78 G HN 0.525 nan 8.290 nan 0.000 0.580 79 F N 1.540 121.531 119.950 0.069 0.000 2.445 79 F HA 0.452 4.982 4.527 0.005 0.000 0.359 79 F C 0.909 176.731 175.800 0.036 0.000 1.101 79 F CA -1.442 56.623 58.000 0.107 0.000 1.177 79 F CB -0.274 38.878 39.000 0.253 0.000 1.110 79 F HN 0.268 nan 8.300 nan 0.000 0.522 80 L N 6.351 127.426 121.223 -0.248 0.000 3.965 80 L HA -0.212 4.131 4.340 0.005 0.000 0.499 80 L C -2.174 174.551 176.870 -0.243 0.000 1.194 80 L CA -0.480 54.162 54.840 -0.330 0.000 0.707 80 L CB -1.601 40.101 42.059 -0.595 0.000 1.414 80 L HN 0.433 nan 8.230 nan 0.000 0.802 81 P HA 0.098 nan 4.420 nan 0.000 0.272 81 P C -0.425 176.795 177.300 -0.134 0.000 1.223 81 P CA -0.113 62.858 63.100 -0.214 0.000 0.784 81 P CB 0.605 32.146 31.700 -0.265 0.000 0.923 82 N N 2.381 121.007 118.700 -0.123 0.000 2.437 82 N HA 0.307 5.050 4.740 0.005 0.000 0.259 82 N C -2.326 173.187 175.510 0.004 0.000 0.983 82 N CA -1.538 51.480 53.050 -0.053 0.000 0.937 82 N CB 0.635 39.097 38.487 -0.043 0.000 1.122 82 N HN 0.339 nan 8.380 nan 0.000 0.499 83 P HA 0.187 nan 4.420 nan 0.000 0.288 83 P C -0.915 176.339 177.300 -0.078 0.000 1.267 83 P CA -0.455 62.649 63.100 0.007 0.000 0.815 83 P CB 1.356 33.042 31.700 -0.023 0.000 0.989 84 V N 0.705 120.575 119.914 -0.073 0.000 3.040 84 V HA 0.746 4.869 4.120 0.005 0.000 0.312 84 V C -0.773 175.197 176.094 -0.208 0.000 1.115 84 V CA -1.072 61.147 62.300 -0.135 0.000 0.998 84 V CB 2.206 34.000 31.823 -0.048 0.000 1.042 84 V HN 0.255 nan 8.190 nan 0.000 0.433 85 V N 2.022 121.775 119.914 -0.268 0.000 2.569 85 V HA 0.764 4.887 4.120 0.005 0.000 0.301 85 V C 0.588 176.483 176.094 -0.331 0.000 1.044 85 V CA -0.170 61.911 62.300 -0.365 0.000 0.874 85 V CB 1.550 33.098 31.823 -0.458 0.000 1.002 85 V HN 1.468 nan 8.190 nan 0.000 0.424 86 A N 2.685 125.176 122.820 -0.549 0.000 2.520 86 A HA 0.202 4.525 4.320 0.005 0.000 0.245 86 A C 1.054 178.490 177.584 -0.248 0.000 1.072 86 A CA 0.016 51.731 52.037 -0.536 0.000 0.761 86 A CB -0.012 18.366 19.000 -1.035 0.000 1.004 86 A HN 0.873 nan 8.150 nan 0.000 0.499 87 D N 1.071 121.397 120.400 -0.124 0.000 2.264 87 D HA -0.128 4.516 4.640 0.005 0.000 0.208 87 D C 1.139 177.414 176.300 -0.041 0.000 0.966 87 D CA 1.696 55.667 54.000 -0.049 0.000 0.864 87 D CB 0.068 40.865 40.800 -0.006 0.000 0.933 87 D HN 0.796 nan 8.370 nan 0.000 0.499 88 D N -1.253 119.113 120.400 -0.056 0.000 2.340 88 D HA 0.080 4.723 4.640 0.005 0.000 0.220 88 D C 1.513 177.804 176.300 -0.015 0.000 1.039 88 D CA 0.820 54.809 54.000 -0.018 0.000 0.866 88 D CB -0.083 40.721 40.800 0.008 0.000 0.913 88 D HN 0.165 nan 8.370 nan 0.000 0.523 89 G N 0.258 109.029 108.800 -0.048 0.000 2.176 89 G HA2 -0.362 3.601 3.960 0.005 0.000 0.253 89 G HA3 -0.362 3.601 3.960 0.005 0.000 0.253 89 G C 1.186 176.091 174.900 0.008 0.000 0.979 89 G CA 0.849 45.943 45.100 -0.009 0.000 0.641 89 G HN 0.642 nan 8.290 nan 0.000 0.530 90 S N -0.638 115.058 115.700 -0.005 0.000 2.436 90 S HA 0.514 4.987 4.470 0.005 0.000 0.228 90 S C 0.675 175.422 174.600 0.245 0.000 1.014 90 S CA 1.222 59.494 58.200 0.120 0.000 0.950 90 S CB -0.238 63.078 63.200 0.192 0.000 0.784 90 S HN 1.911 nan 8.310 nan 0.000 0.504 91 F N -0.184 119.796 119.950 0.049 0.000 2.770 91 F HA 0.737 5.267 4.527 0.005 0.000 0.313 91 F C -1.372 174.448 175.800 0.033 0.000 1.154 91 F CA -1.912 56.119 58.000 0.053 0.000 0.923 91 F CB 0.952 39.976 39.000 0.041 0.000 1.301 91 F HN 0.101 nan 8.300 nan 0.000 0.449 92 I N 0.490 121.223 120.570 0.272 0.000 3.002 92 I HA 1.037 5.210 4.170 0.005 0.000 0.310 92 I C -1.207 175.136 176.117 0.376 0.000 1.087 92 I CA -1.150 60.219 61.300 0.116 0.000 1.017 92 I CB 1.778 39.725 38.000 -0.088 0.000 1.226 92 I HN 1.236 nan 8.210 nan 0.000 0.443 93 A N 2.397 125.360 122.820 0.239 0.000 2.612 93 A HA 0.792 5.115 4.320 0.005 0.000 0.293 93 A C -1.455 176.250 177.584 0.201 0.000 1.075 93 A CA -0.574 51.613 52.037 0.250 0.000 0.680 93 A CB 1.533 20.700 19.000 0.278 0.000 1.279 93 A HN 1.140 nan 8.150 nan 0.000 0.411 94 H N -0.935 118.237 119.070 0.170 0.000 2.985 94 H HA 0.853 5.413 4.556 0.006 0.000 0.360 94 H C -0.531 174.755 175.328 -0.071 0.000 1.221 94 H CA -0.824 55.251 56.048 0.045 0.000 1.121 94 H CB 2.032 31.825 29.762 0.053 0.000 1.854 94 H HN 1.044 nan 8.280 nan 0.000 0.551 95 A N 1.625 124.424 122.820 -0.035 0.000 2.288 95 A HA 0.555 4.878 4.320 0.005 0.000 0.320 95 A C -0.341 176.943 177.584 -0.500 0.000 1.217 95 A CA -0.284 51.583 52.037 -0.283 0.000 0.840 95 A CB 1.353 20.210 19.000 -0.238 0.000 1.179 95 A HN 0.686 nan 8.150 nan 0.000 0.504 96 S N 0.724 115.934 115.700 -0.818 0.000 2.685 96 S HA 0.873 5.346 4.470 0.005 0.000 0.282 96 S C -0.826 173.340 174.600 -0.724 0.000 1.159 96 S CA -0.315 57.382 58.200 -0.838 0.000 0.833 96 S CB 1.899 64.469 63.200 -1.050 0.000 1.151 96 S HN 0.852 nan 8.310 nan 0.000 0.485 97 T N 1.513 115.896 114.554 -0.286 0.000 3.071 97 T HA 0.611 4.964 4.350 0.005 0.000 0.311 97 T C -0.926 173.765 174.700 -0.015 0.000 1.042 97 T CA -0.450 61.577 62.100 -0.121 0.000 1.028 97 T CB 1.090 69.928 68.868 -0.050 0.000 1.068 97 T HN 1.080 nan 8.240 nan 0.000 0.451 98 V N 0.480 120.312 119.914 -0.136 0.000 3.141 98 V HA 0.958 5.081 4.120 0.005 0.000 0.312 98 V C -1.596 174.141 176.094 -0.594 0.000 1.157 98 V CA -1.167 61.033 62.300 -0.167 0.000 1.041 98 V CB 1.922 33.754 31.823 0.014 0.000 1.071 98 V HN 0.714 nan 8.190 nan 0.000 0.441 99 F N 0.096 120.062 119.950 0.026 0.000 2.588 99 F HA 0.608 5.139 4.527 0.005 0.000 0.314 99 F C 1.450 177.243 175.800 -0.012 0.000 1.069 99 F CA -0.084 57.915 58.000 -0.002 0.000 0.931 99 F CB 2.512 41.495 39.000 -0.029 0.000 1.260 99 F HN 0.680 nan 8.300 nan 0.000 0.465 100 S N 0.449 116.237 115.700 0.147 0.000 2.447 100 S HA 0.041 4.514 4.470 0.005 0.000 0.233 100 S C 0.776 175.416 174.600 0.066 0.000 1.006 100 S CA 0.712 58.953 58.200 0.069 0.000 0.957 100 S CB -0.115 63.110 63.200 0.041 0.000 0.773 100 S HN 0.492 nan 8.310 nan 0.000 0.507 101 R N 0.620 121.170 120.500 0.084 0.000 2.585 101 R HA 0.504 4.847 4.340 0.005 0.000 0.278 101 R C -0.073 176.245 176.300 0.029 0.000 1.663 101 R CA -0.185 55.940 56.100 0.040 0.000 1.592 101 R CB -0.423 29.886 30.300 0.014 0.000 1.200 101 R HN 0.328 nan 8.270 nan 0.000 0.611 102 I N 0.421 121.022 120.570 0.051 0.000 4.853 102 I HA -0.501 3.672 4.170 0.005 0.000 0.040 102 I C 1.191 177.311 176.117 0.004 0.000 0.633 102 I CA 2.614 63.934 61.300 0.032 0.000 0.423 102 I CB -1.125 36.867 38.000 -0.014 0.000 0.450 102 I HN 0.508 nan 8.210 nan 0.000 0.152 103 A N 0.369 123.096 122.820 -0.154 0.000 2.585 103 A HA 0.569 4.892 4.320 0.005 0.000 0.266 103 A C 0.707 177.907 177.584 -0.641 0.000 1.178 103 A CA 0.395 52.144 52.037 -0.479 0.000 0.966 103 A CB 0.203 18.949 19.000 -0.424 0.000 1.170 103 A HN 0.449 nan 8.150 nan 0.000 0.558 104 R N -1.103 119.230 120.500 -0.278 0.000 2.854 104 R HA 0.598 4.941 4.340 0.005 0.000 0.271 104 R C 0.490 176.804 176.300 0.024 0.000 0.994 104 R CA 0.441 56.443 56.100 -0.163 0.000 0.945 104 R CB 1.390 31.624 30.300 -0.110 0.000 1.194 104 R HN 0.958 nan 8.270 nan 0.000 0.476 105 G N 1.807 110.641 108.800 0.056 0.000 2.466 105 G HA2 -0.249 3.714 3.960 0.005 0.000 0.218 105 G HA3 -0.249 3.714 3.960 0.005 0.000 0.218 105 G C -0.987 174.007 174.900 0.156 0.000 1.237 105 G CA 0.012 45.165 45.100 0.088 0.000 0.954 105 G HN 0.800 nan 8.290 nan 0.000 0.580 106 E N 0.535 120.800 120.200 0.109 0.000 2.316 106 E HA 0.455 4.808 4.350 0.005 0.000 0.275 106 E C 0.567 177.199 176.600 0.055 0.000 1.029 106 E CA -0.475 55.970 56.400 0.075 0.000 0.871 106 E CB 0.511 30.226 29.700 0.024 0.000 1.022 106 E HN 0.627 nan 8.360 nan 0.000 0.418 107 R N 3.028 123.534 120.500 0.009 0.000 2.308 107 R HA 0.220 4.563 4.340 0.005 0.000 0.305 107 R C -1.103 175.076 176.300 -0.202 0.000 1.053 107 R CA -0.150 55.818 56.100 -0.219 0.000 0.957 107 R CB 1.119 31.353 30.300 -0.110 0.000 1.022 107 R HN 0.486 nan 8.270 nan 0.000 0.461 108 T N 4.016 118.410 114.554 -0.267 0.000 2.815 108 T HA 0.230 4.583 4.350 0.005 0.000 0.289 108 T C -1.249 173.412 174.700 -0.066 0.000 1.000 108 T CA -0.810 61.211 62.100 -0.132 0.000 0.958 108 T CB 1.249 70.059 68.868 -0.097 0.000 0.944 108 T HN 0.506 nan 8.240 nan 0.000 0.442 109 D N 2.661 123.013 120.400 -0.080 0.000 2.175 109 D HA 0.575 5.218 4.640 0.005 0.000 0.248 109 D C -0.461 175.823 176.300 -0.026 0.000 1.047 109 D CA 0.028 53.954 54.000 -0.124 0.000 0.883 109 D CB 1.126 41.774 40.800 -0.253 0.000 1.180 109 D HN 0.612 nan 8.370 nan 0.000 0.438 110 Y N -1.881 118.294 120.300 -0.209 0.000 2.656 110 Y HA 0.623 5.176 4.550 0.005 0.000 0.334 110 Y C -1.697 174.131 175.900 -0.121 0.000 1.179 110 Y CA -1.318 56.691 58.100 -0.150 0.000 1.050 110 Y CB 0.588 38.986 38.460 -0.104 0.000 1.308 110 Y HN 0.085 nan 8.280 nan 0.000 0.456 111 V N 2.111 122.013 119.914 -0.020 0.000 2.459 111 V HA 0.442 4.565 4.120 0.005 0.000 0.295 111 V C -0.658 175.493 176.094 0.096 0.000 1.029 111 V CA -0.708 61.581 62.300 -0.018 0.000 0.874 111 V CB 1.565 33.393 31.823 0.008 0.000 0.985 111 V HN 0.823 nan 8.190 nan 0.000 0.438 112 E N 2.787 123.047 120.200 0.100 0.000 2.183 112 E HA 0.618 4.971 4.350 0.005 0.000 0.271 112 E C -1.372 175.003 176.600 -0.376 0.000 0.919 112 E CA -0.604 55.692 56.400 -0.174 0.000 0.781 112 E CB 2.595 32.100 29.700 -0.324 0.000 1.140 112 E HN 0.427 nan 8.360 nan 0.000 0.402 113 V N 3.728 123.365 119.914 -0.461 0.000 2.483 113 V HA 0.447 4.570 4.120 0.005 0.000 0.295 113 V C -0.778 174.992 176.094 -0.541 0.000 1.035 113 V CA -0.574 61.517 62.300 -0.348 0.000 0.896 113 V CB 0.658 32.311 31.823 -0.284 0.000 0.986 113 V HN 0.506 nan 8.190 nan 0.000 0.447 114 F N 1.503 121.470 119.950 0.030 0.000 2.532 114 F HA 0.403 4.932 4.527 0.004 0.000 0.321 114 F C 0.330 176.176 175.800 0.076 0.000 1.089 114 F CA -0.846 57.168 58.000 0.025 0.000 0.926 114 F CB 1.310 40.303 39.000 -0.013 0.000 1.168 114 F HN 0.462 nan 8.300 nan 0.000 0.459 115 D N 4.067 124.609 120.400 0.237 0.000 2.424 115 D HA 0.077 4.720 4.640 0.005 0.000 0.244 115 D C -1.822 174.587 176.300 0.183 0.000 1.134 115 D CA -1.332 52.775 54.000 0.179 0.000 0.881 115 D CB 1.813 42.686 40.800 0.120 0.000 1.191 115 D HN 0.239 nan 8.370 nan 0.000 0.445 116 P HA -0.017 nan 4.420 nan 0.000 0.255 116 P C 1.056 178.413 177.300 0.095 0.000 1.248 116 P CA 0.211 63.398 63.100 0.145 0.000 0.807 116 P CB 0.355 32.144 31.700 0.147 0.000 1.150 117 V N -2.100 117.860 119.914 0.078 0.000 3.307 117 V HA 0.073 4.196 4.120 0.005 0.000 0.244 117 V C 2.057 178.175 176.094 0.040 0.000 1.196 117 V CA 1.476 63.805 62.300 0.048 0.000 1.132 117 V CB -0.835 31.011 31.823 0.038 0.000 0.875 117 V HN 0.103 nan 8.190 nan 0.000 0.468 118 T N -1.786 112.801 114.554 0.054 0.000 3.054 118 T HA 0.222 4.575 4.350 0.005 0.000 0.259 118 T C 1.337 176.069 174.700 0.053 0.000 1.092 118 T CA 0.829 62.957 62.100 0.047 0.000 1.121 118 T CB -0.250 68.649 68.868 0.052 0.000 0.912 118 T HN 0.657 nan 8.240 nan 0.000 0.489 119 L N -0.723 120.546 121.223 0.077 0.000 4.696 119 L HA -0.138 4.205 4.340 0.005 0.000 0.425 119 L C -0.017 176.965 176.870 0.186 0.000 1.115 119 L CA 0.012 54.897 54.840 0.074 0.000 0.996 119 L CB -2.165 39.870 42.059 -0.040 0.000 2.077 119 L HN 0.392 nan 8.230 nan 0.000 0.792 120 L N 2.023 123.352 121.223 0.177 0.000 2.426 120 L HA 0.284 4.627 4.340 0.005 0.000 0.271 120 L C -1.528 175.478 176.870 0.228 0.000 1.169 120 L CA -1.557 53.392 54.840 0.182 0.000 0.836 120 L CB 0.162 42.276 42.059 0.092 0.000 1.112 120 L HN -0.212 nan 8.230 nan 0.000 0.465 121 P HA 0.049 nan 4.420 nan 0.000 0.271 121 P C 0.279 177.518 177.300 -0.103 0.000 1.220 121 P CA -0.195 62.822 63.100 -0.138 0.000 0.768 121 P CB 0.843 32.445 31.700 -0.164 0.000 0.848 122 T N -0.472 113.991 114.554 -0.152 0.000 3.010 122 T HA 0.528 4.881 4.350 0.005 0.000 0.257 122 T C 0.463 175.089 174.700 -0.124 0.000 1.020 122 T CA -0.116 61.925 62.100 -0.099 0.000 0.938 122 T CB 0.229 69.055 68.868 -0.070 0.000 1.049 122 T HN 0.512 nan 8.240 nan 0.000 0.522 123 A N 0.703 123.416 122.820 -0.177 0.000 2.520 123 A HA 0.648 4.971 4.320 0.005 0.000 0.298 123 A C -1.970 175.531 177.584 -0.137 0.000 1.051 123 A CA -0.671 51.283 52.037 -0.138 0.000 0.690 123 A CB 1.715 20.633 19.000 -0.137 0.000 1.281 123 A HN 0.152 nan 8.150 nan 0.000 0.402 124 D N 2.241 122.597 120.400 -0.074 0.000 2.473 124 D HA 0.513 5.156 4.640 0.005 0.000 0.253 124 D C -1.392 174.912 176.300 0.006 0.000 1.233 124 D CA 0.022 54.007 54.000 -0.025 0.000 0.908 124 D CB 0.927 41.692 40.800 -0.059 0.000 1.170 124 D HN 0.424 nan 8.370 nan 0.000 0.558 125 I N 2.832 123.433 120.570 0.051 0.000 2.390 125 I HA 0.209 4.382 4.170 0.005 0.000 0.283 125 I C 0.555 176.718 176.117 0.077 0.000 1.016 125 I CA -0.737 60.596 61.300 0.056 0.000 1.151 125 I CB 1.744 39.781 38.000 0.061 0.000 1.293 125 I HN 0.197 nan 8.210 nan 0.000 0.458 126 E N 5.448 125.678 120.200 0.049 0.000 2.376 126 E HA 0.178 4.531 4.350 0.005 0.000 0.266 126 E C -1.095 175.480 176.600 -0.041 0.000 1.009 126 E CA -0.599 55.812 56.400 0.018 0.000 0.902 126 E CB 0.800 30.491 29.700 -0.015 0.000 0.972 126 E HN 0.315 nan 8.360 nan 0.000 0.439 127 L N 7.859 129.003 121.223 -0.132 0.000 2.257 127 L HA 0.328 4.671 4.340 0.005 0.000 0.290 127 L C -2.047 174.609 176.870 -0.356 0.000 1.044 127 L CA -2.392 52.254 54.840 -0.323 0.000 0.810 127 L CB 0.725 42.550 42.059 -0.389 0.000 1.193 127 L HN 0.499 nan 8.230 nan 0.000 0.425 128 P HA 0.099 nan 4.420 nan 0.000 0.271 128 P C -0.400 176.761 177.300 -0.230 0.000 1.218 128 P CA -0.031 62.893 63.100 -0.293 0.000 0.780 128 P CB 0.625 32.171 31.700 -0.256 0.000 0.901 129 D N 0.728 121.049 120.400 -0.132 0.000 2.870 129 D HA -0.195 4.448 4.640 0.005 0.000 0.228 129 D C 0.226 176.484 176.300 -0.069 0.000 1.147 129 D CA 1.439 55.391 54.000 -0.080 0.000 0.757 129 D CB -1.936 38.827 40.800 -0.062 0.000 1.091 129 D HN 0.735 nan 8.370 nan 0.000 0.429 130 A N -1.103 121.661 122.820 -0.093 0.000 2.416 130 A HA -0.168 4.155 4.320 0.005 0.000 0.293 130 A C -0.984 176.576 177.584 -0.041 0.000 1.452 130 A CA 0.947 52.941 52.037 -0.072 0.000 0.738 130 A CB -0.904 18.084 19.000 -0.021 0.000 1.123 130 A HN 0.323 nan 8.150 nan 0.000 0.389 131 P HA 0.054 nan 4.420 nan 0.000 0.261 131 P C 0.542 177.919 177.300 0.127 0.000 1.268 131 P CA 0.181 63.310 63.100 0.048 0.000 0.833 131 P CB 0.227 32.007 31.700 0.133 0.000 1.231 132 R N 0.010 120.500 120.500 -0.017 0.000 2.694 132 R HA 0.236 4.579 4.340 0.005 0.000 0.268 132 R C -0.075 176.367 176.300 0.236 0.000 1.061 132 R CA -0.447 55.677 56.100 0.040 0.000 1.133 132 R CB 0.151 30.372 30.300 -0.132 0.000 1.020 132 R HN 0.004 nan 8.270 nan 0.000 0.475 133 F N 3.717 123.741 119.950 0.124 0.000 2.421 133 F HA 0.231 4.761 4.527 0.005 0.000 0.358 133 F C -0.573 175.240 175.800 0.023 0.000 1.115 133 F CA -1.168 56.922 58.000 0.151 0.000 1.160 133 F CB 0.231 39.412 39.000 0.302 0.000 1.123 133 F HN 0.253 nan 8.300 nan 0.000 0.508 134 L N 7.926 129.166 121.223 0.028 0.000 2.268 134 L HA 0.560 4.904 4.340 0.005 0.000 0.289 134 L C -0.380 176.160 176.870 -0.550 0.000 1.064 134 L CA -0.604 54.080 54.840 -0.261 0.000 0.824 134 L CB 0.883 42.907 42.059 -0.058 0.000 1.202 134 L HN 0.471 nan 8.230 nan 0.000 0.433 135 V N 2.294 121.788 119.914 -0.700 0.000 3.147 135 V HA 0.631 4.754 4.120 0.005 0.000 0.299 135 V C 0.282 176.126 176.094 -0.417 0.000 1.302 135 V CA -0.464 61.385 62.300 -0.752 0.000 1.015 135 V CB 2.289 33.203 31.823 -1.515 0.000 1.086 135 V HN 0.720 nan 8.190 nan 0.000 0.437 136 G N 2.696 111.448 108.800 -0.079 0.000 2.257 136 G HA2 0.198 4.161 3.960 0.005 0.000 0.235 136 G HA3 0.198 4.161 3.960 0.005 0.000 0.235 136 G C 0.172 175.137 174.900 0.109 0.000 1.225 136 G CA 0.630 45.871 45.100 0.235 0.000 0.878 136 G HN 1.001 nan 8.290 nan 0.000 0.505 137 T N 3.157 117.923 114.554 0.352 0.000 2.769 137 T HA 0.218 4.571 4.350 0.005 0.000 0.293 137 T C -0.637 174.361 174.700 0.497 0.000 0.931 137 T CA 0.430 62.675 62.100 0.241 0.000 1.139 137 T CB 0.017 69.009 68.868 0.207 0.000 0.881 137 T HN 0.305 nan 8.240 nan 0.000 0.532 138 Y N 4.017 124.344 120.300 0.044 0.000 2.342 138 Y HA 0.331 4.884 4.550 0.005 0.000 0.338 138 Y C -1.779 174.073 175.900 -0.080 0.000 0.965 138 Y CA -3.633 54.383 58.100 -0.139 0.000 1.159 138 Y CB 0.871 39.204 38.460 -0.212 0.000 1.157 138 Y HN 0.447 nan 8.280 nan 0.000 0.486 139 P HA -0.166 nan 4.420 nan 0.000 0.216 139 P C 0.457 177.482 177.300 -0.459 0.000 1.153 139 P CA 1.896 64.850 63.100 -0.244 0.000 0.858 139 P CB 0.112 31.608 31.700 -0.340 0.000 0.789 140 W N -2.040 119.328 121.300 0.113 0.000 3.447 140 W HA 0.199 4.861 4.660 0.004 0.000 0.348 140 W C 1.379 177.870 176.519 -0.046 0.000 1.220 140 W CA -0.150 57.193 57.345 -0.004 0.000 1.809 140 W CB -0.455 28.915 29.460 -0.151 0.000 1.040 140 W HN -0.110 nan 8.180 nan 0.000 0.735 141 M N -0.349 119.313 119.600 0.103 0.000 2.495 141 M HA 0.177 4.660 4.480 0.005 0.000 0.237 141 M C -0.043 176.333 176.300 0.126 0.000 1.131 141 M CA 0.957 56.309 55.300 0.086 0.000 1.032 141 M CB -0.547 32.114 32.600 0.102 0.000 1.513 141 M HN -0.330 nan 8.290 nan 0.000 0.488 142 T N -0.094 114.496 114.554 0.059 0.000 3.105 142 T HA 0.486 4.839 4.350 0.005 0.000 0.321 142 T C -0.808 173.903 174.700 0.019 0.000 1.135 142 T CA -0.519 61.628 62.100 0.078 0.000 1.053 142 T CB 2.240 71.156 68.868 0.080 0.000 1.133 142 T HN -0.025 nan 8.240 nan 0.000 0.463 143 S N 2.226 117.976 115.700 0.082 0.000 2.533 143 S HA 0.583 5.056 4.470 0.005 0.000 0.271 143 S C -0.973 173.740 174.600 0.188 0.000 1.143 143 S CA -0.843 57.453 58.200 0.160 0.000 0.891 143 S CB 1.163 64.558 63.200 0.325 0.000 1.105 143 S HN 0.554 nan 8.310 nan 0.000 0.468 144 L N 2.577 123.935 121.223 0.225 0.000 2.334 144 L HA 0.512 4.855 4.340 0.005 0.000 0.277 144 L C 0.960 177.993 176.870 0.272 0.000 1.075 144 L CA -0.717 54.264 54.840 0.234 0.000 0.804 144 L CB 1.269 43.452 42.059 0.206 0.000 1.174 144 L HN 0.791 nan 8.230 nan 0.000 0.438 145 T N -1.292 113.415 114.554 0.254 0.000 2.898 145 T HA 0.170 4.523 4.350 0.005 0.000 0.301 145 T C -1.699 173.132 174.700 0.218 0.000 1.049 145 T CA -1.571 60.682 62.100 0.255 0.000 1.095 145 T CB 0.924 69.936 68.868 0.240 0.000 0.976 145 T HN 0.425 nan 8.240 nan 0.000 0.539 146 P HA -0.144 nan 4.420 nan 0.000 0.217 146 P C 0.925 178.304 177.300 0.130 0.000 1.148 146 P CA 1.305 64.495 63.100 0.151 0.000 0.828 146 P CB -0.107 31.670 31.700 0.128 0.000 0.783 147 D N -1.260 119.220 120.400 0.134 0.000 2.363 147 D HA 0.026 4.669 4.640 0.005 0.000 0.220 147 D C 1.494 177.894 176.300 0.166 0.000 0.994 147 D CA 0.773 54.847 54.000 0.124 0.000 0.890 147 D CB -1.309 39.551 40.800 0.100 0.000 0.906 147 D HN 0.241 nan 8.370 nan 0.000 0.530 148 G N 0.669 109.595 108.800 0.210 0.000 2.187 148 G HA2 -0.406 3.557 3.960 0.005 0.000 0.261 148 G HA3 -0.406 3.557 3.960 0.005 0.000 0.261 148 G C 0.917 175.987 174.900 0.283 0.000 1.000 148 G CA 0.752 46.053 45.100 0.336 0.000 0.718 148 G HN 0.495 nan 8.290 nan 0.000 0.519 149 K N -0.656 119.850 120.400 0.176 0.000 2.361 149 K HA 0.197 4.520 4.320 0.005 0.000 0.194 149 K C 0.514 177.173 176.600 0.097 0.000 1.032 149 K CA 0.881 57.228 56.287 0.100 0.000 1.048 149 K CB 0.621 33.168 32.500 0.079 0.000 0.842 149 K HN 0.328 nan 8.250 nan 0.000 0.526 150 T N 1.002 115.645 114.554 0.148 0.000 2.886 150 T HA 0.395 4.748 4.350 0.005 0.000 0.292 150 T C -1.367 173.433 174.700 0.167 0.000 1.012 150 T CA -0.678 61.512 62.100 0.149 0.000 0.982 150 T CB 1.997 70.981 68.868 0.194 0.000 1.018 150 T HN 0.009 nan 8.240 nan 0.000 0.451 151 L N 4.002 125.309 121.223 0.141 0.000 2.322 151 L HA 0.719 5.063 4.340 0.005 0.000 0.281 151 L C -1.528 175.409 176.870 0.111 0.000 1.014 151 L CA -0.885 54.048 54.840 0.155 0.000 0.815 151 L CB 0.720 42.882 42.059 0.171 0.000 1.247 151 L HN 0.576 nan 8.230 nan 0.000 0.421 152 L N 5.659 126.918 121.223 0.059 0.000 2.341 152 L HA 0.576 4.919 4.340 0.005 0.000 0.278 152 L C -0.849 176.012 176.870 -0.013 0.000 1.005 152 L CA -0.622 54.150 54.840 -0.112 0.000 0.818 152 L CB 1.560 43.440 42.059 -0.298 0.000 1.259 152 L HN 0.573 nan 8.230 nan 0.000 0.418 153 F N 1.105 121.018 119.950 -0.062 0.000 2.576 153 F HA 0.588 5.118 4.527 0.005 0.000 0.313 153 F C -1.145 174.677 175.800 0.036 0.000 1.078 153 F CA -1.224 56.781 58.000 0.008 0.000 0.921 153 F CB 1.121 40.135 39.000 0.023 0.000 1.232 153 F HN 0.297 nan 8.300 nan 0.000 0.459 154 Y N 2.646 123.033 120.300 0.145 0.000 2.334 154 Y HA 0.413 4.966 4.550 0.005 0.000 0.328 154 Y C -0.500 175.523 175.900 0.206 0.000 1.130 154 Y CA -0.426 57.708 58.100 0.056 0.000 1.163 154 Y CB 1.276 39.795 38.460 0.098 0.000 1.207 154 Y HN 0.872 nan 8.280 nan 0.000 0.471 155 Q N 5.433 124.913 119.800 -0.533 0.000 2.337 155 Q HA 0.240 4.583 4.340 0.005 0.000 0.266 155 Q C -1.198 174.353 176.000 -0.747 0.000 1.023 155 Q CA -0.587 55.018 55.803 -0.330 0.000 0.829 155 Q CB 1.305 29.947 28.738 -0.161 0.000 1.306 155 Q HN 0.908 nan 8.270 nan 0.000 0.449 156 F N 1.835 121.451 119.950 -0.555 0.000 2.653 156 F HA 0.347 4.877 4.527 0.005 0.000 0.288 156 F C 0.182 175.838 175.800 -0.240 0.000 1.121 156 F CA 0.016 57.686 58.000 -0.550 0.000 1.384 156 F CB 1.177 39.610 39.000 -0.944 0.000 1.115 156 F HN 0.439 nan 8.300 nan 0.000 0.599 157 S N 1.577 117.211 115.700 -0.109 0.000 2.478 157 S HA 0.413 4.886 4.470 0.005 0.000 0.312 157 S C -1.723 172.826 174.600 -0.086 0.000 1.094 157 S CA -1.499 56.643 58.200 -0.097 0.000 1.081 157 S CB 1.286 64.542 63.200 0.093 0.000 1.007 157 S HN 0.040 nan 8.310 nan 0.000 0.475 158 P HA 0.250 nan 4.420 nan 0.000 0.227 158 P C 0.000 177.148 177.300 -0.254 0.000 1.161 158 P CA 0.386 63.400 63.100 -0.143 0.000 0.788 158 P CB 0.160 31.804 31.700 -0.094 0.000 0.822 159 A N -0.721 121.924 122.820 -0.293 0.000 2.572 159 A HA 0.619 4.942 4.320 0.005 0.000 0.295 159 A C -3.010 174.325 177.584 -0.415 0.000 1.072 159 A CA -1.915 49.909 52.037 -0.355 0.000 0.691 159 A CB 0.401 19.265 19.000 -0.227 0.000 1.291 159 A HN -0.263 nan 8.150 nan 0.000 0.404 160 P HA 0.256 nan 4.420 nan 0.000 0.259 160 P C -0.205 176.850 177.300 -0.408 0.000 1.155 160 P CA 1.431 64.235 63.100 -0.493 0.000 0.759 160 P CB 0.437 31.954 31.700 -0.304 0.000 0.753 161 A N 2.797 125.292 122.820 -0.541 0.000 2.599 161 A HA 0.681 5.004 4.320 0.005 0.000 0.290 161 A C -1.537 175.800 177.584 -0.413 0.000 1.101 161 A CA -0.466 51.361 52.037 -0.349 0.000 0.674 161 A CB 1.294 20.137 19.000 -0.262 0.000 1.277 161 A HN 0.242 nan 8.150 nan 0.000 0.419 162 V N 0.497 120.216 119.914 -0.324 0.000 2.577 162 V HA 0.681 4.804 4.120 0.005 0.000 0.303 162 V C 0.633 176.378 176.094 -0.581 0.000 1.042 162 V CA -0.033 61.995 62.300 -0.453 0.000 0.872 162 V CB 1.858 33.438 31.823 -0.405 0.000 0.998 162 V HN 1.457 nan 8.190 nan 0.000 0.423 163 G N 3.016 111.201 108.800 -1.025 0.000 2.356 163 G HA2 0.573 4.536 3.960 0.005 0.000 0.298 163 G HA3 0.573 4.536 3.960 0.005 0.000 0.298 163 G C -0.863 173.661 174.900 -0.626 0.000 1.145 163 G CA -0.367 44.157 45.100 -0.960 0.000 0.850 163 G HN 0.566 nan 8.290 nan 0.000 0.487 164 V N 2.417 122.095 119.914 -0.394 0.000 2.384 164 V HA 0.397 4.520 4.120 0.005 0.000 0.287 164 V C -0.212 175.769 176.094 -0.189 0.000 1.020 164 V CA -0.657 61.451 62.300 -0.320 0.000 0.850 164 V CB 1.452 33.038 31.823 -0.396 0.000 0.987 164 V HN 0.507 nan 8.190 nan 0.000 0.436 165 V N 3.444 123.367 119.914 0.015 0.000 2.409 165 V HA 0.358 4.481 4.120 0.005 0.000 0.291 165 V C -0.306 175.823 176.094 0.058 0.000 1.020 165 V CA -0.583 61.780 62.300 0.105 0.000 0.848 165 V CB 1.891 33.864 31.823 0.251 0.000 0.990 165 V HN 0.898 nan 8.190 nan 0.000 0.430 166 D N 4.343 124.758 120.400 0.025 0.000 2.374 166 D HA 0.236 4.880 4.640 0.005 0.000 0.240 166 D C 1.002 177.308 176.300 0.009 0.000 1.229 166 D CA -0.014 53.999 54.000 0.021 0.000 0.895 166 D CB 1.015 41.818 40.800 0.005 0.000 1.046 166 D HN 0.459 nan 8.370 nan 0.000 0.498 167 L N 2.577 123.796 121.223 -0.007 0.000 2.201 167 L HA -0.044 4.299 4.340 0.005 0.000 0.212 167 L C 2.191 179.005 176.870 -0.093 0.000 1.105 167 L CA 0.698 55.490 54.840 -0.079 0.000 0.775 167 L CB -0.163 41.802 42.059 -0.157 0.000 0.913 167 L HN 0.483 nan 8.230 nan 0.000 0.440 168 E N 0.560 120.730 120.200 -0.050 0.000 2.051 168 E HA -0.124 4.229 4.350 0.005 0.000 0.189 168 E C 2.067 178.648 176.600 -0.032 0.000 0.979 168 E CA 0.959 57.333 56.400 -0.043 0.000 0.803 168 E CB -0.025 29.667 29.700 -0.013 0.000 0.761 168 E HN 0.432 nan 8.360 nan 0.000 0.451 169 G N 0.515 109.304 108.800 -0.017 0.000 2.920 169 G HA2 -0.108 3.855 3.960 0.005 0.000 0.208 169 G HA3 -0.108 3.855 3.960 0.005 0.000 0.208 169 G C -0.068 174.826 174.900 -0.011 0.000 1.159 169 G CA -0.009 45.084 45.100 -0.011 0.000 0.784 169 G HN 0.198 nan 8.290 nan 0.000 0.535 170 K N -0.869 119.519 120.400 -0.020 0.000 3.451 170 K HA -0.092 4.231 4.320 0.005 0.000 0.273 170 K C -0.090 176.521 176.600 0.018 0.000 0.944 170 K CA 0.321 56.599 56.287 -0.015 0.000 0.734 170 K CB -1.843 30.638 32.500 -0.031 0.000 1.437 170 K HN 0.661 nan 8.250 nan 0.000 0.454 171 A N 0.937 123.781 122.820 0.040 0.000 2.566 171 A HA 0.597 4.920 4.320 0.005 0.000 0.297 171 A C -0.930 176.724 177.584 0.117 0.000 1.059 171 A CA -0.912 51.171 52.037 0.077 0.000 0.691 171 A CB 0.814 19.842 19.000 0.046 0.000 1.282 171 A HN 0.301 nan 8.150 nan 0.000 0.401 172 F N 2.298 122.269 119.950 0.036 0.000 2.529 172 F HA 0.439 4.969 4.527 0.005 0.000 0.365 172 F C 0.896 176.720 175.800 0.041 0.000 1.102 172 F CA 0.345 58.380 58.000 0.057 0.000 1.271 172 F CB 0.838 39.880 39.000 0.070 0.000 1.120 172 F HN 0.575 nan 8.300 nan 0.000 0.579 173 K N 4.367 124.220 120.400 -0.912 0.000 2.218 173 K HA 0.258 4.581 4.320 0.005 0.000 0.214 173 K C -0.212 175.902 176.600 -0.809 0.000 1.033 173 K CA 0.620 56.529 56.287 -0.631 0.000 0.949 173 K CB -0.123 32.168 32.500 -0.349 0.000 0.993 173 K HN 0.741 nan 8.250 nan 0.000 0.464 174 R N -1.080 118.793 120.500 -1.044 0.000 2.728 174 R HA 0.445 4.788 4.340 0.005 0.000 0.274 174 R C -0.861 175.269 176.300 -0.284 0.000 1.030 174 R CA -0.623 55.183 56.100 -0.490 0.000 0.876 174 R CB 0.138 30.320 30.300 -0.197 0.000 1.259 174 R HN -0.194 nan 8.270 nan 0.000 0.468 175 M N 1.814 121.438 119.600 0.040 0.000 2.233 175 M HA 0.404 4.887 4.480 0.005 0.000 0.355 175 M C -0.594 175.640 176.300 -0.110 0.000 1.191 175 M CA -0.597 54.687 55.300 -0.027 0.000 1.101 175 M CB 0.811 33.433 32.600 0.036 0.000 1.592 175 M HN 0.559 nan 8.290 nan 0.000 0.461 176 L N 2.171 123.293 121.223 -0.169 0.000 2.276 176 L HA 0.276 4.619 4.340 0.005 0.000 0.286 176 L C 0.224 177.041 176.870 -0.090 0.000 1.061 176 L CA -0.756 54.017 54.840 -0.112 0.000 0.807 176 L CB 0.465 42.466 42.059 -0.096 0.000 1.177 176 L HN 0.525 nan 8.230 nan 0.000 0.429 177 D N 2.764 123.126 120.400 -0.064 0.000 2.417 177 D HA 0.328 4.971 4.640 0.005 0.000 0.250 177 D C -0.312 175.960 176.300 -0.046 0.000 1.166 177 D CA 0.029 53.990 54.000 -0.064 0.000 0.881 177 D CB 1.164 41.936 40.800 -0.047 0.000 1.164 177 D HN 0.283 nan 8.370 nan 0.000 0.467 178 V N 1.528 121.410 119.914 -0.052 0.000 3.181 178 V HA 0.797 4.920 4.120 0.005 0.000 0.314 178 V C -2.371 173.710 176.094 -0.021 0.000 1.173 178 V CA -1.504 60.785 62.300 -0.019 0.000 1.052 178 V CB 1.035 32.876 31.823 0.029 0.000 1.123 178 V HN 0.416 nan 8.190 nan 0.000 0.454 179 P HA 0.329 nan 4.420 nan 0.000 0.338 179 P C -1.024 176.279 177.300 0.005 0.000 1.308 179 P CA -0.176 62.945 63.100 0.035 0.000 0.753 179 P CB 0.217 31.995 31.700 0.129 0.000 1.579 180 D N -0.306 120.113 120.400 0.031 0.000 2.508 180 D HA 0.195 4.838 4.640 0.005 0.000 0.224 180 D C -0.970 175.349 176.300 0.033 0.000 1.171 180 D CA 0.046 54.055 54.000 0.015 0.000 1.006 180 D CB -1.255 39.602 40.800 0.094 0.000 1.073 180 D HN 0.156 nan 8.370 nan 0.000 0.513 181 c N 2.190 120.690 118.600 -0.168 0.000 3.080 181 c HA 0.642 5.215 4.570 0.005 0.000 0.307 181 c C -0.967 172.912 174.090 -0.352 0.000 1.311 181 c CA -0.926 55.388 56.329 -0.025 0.000 1.533 181 c CB 1.053 43.659 42.510 0.160 0.000 1.970 181 c HN 0.434 nan 8.230 nan 0.000 0.467 182 Y N -1.019 119.445 120.300 0.272 0.000 2.562 182 Y HA 0.611 5.164 4.550 0.005 0.000 0.345 182 Y C -0.062 175.959 175.900 0.202 0.000 1.045 182 Y CA -0.187 57.936 58.100 0.039 0.000 1.028 182 Y CB 0.897 39.442 38.460 0.142 0.000 1.297 182 Y HN 0.983 nan 8.280 nan 0.000 0.463 183 H N 0.251 119.300 119.070 -0.035 0.000 4.618 183 H HA -0.085 4.474 4.556 0.005 0.000 0.257 183 H C -1.612 173.606 175.328 -0.184 0.000 0.545 183 H CA 0.504 56.506 56.048 -0.077 0.000 0.688 183 H CB -0.241 29.557 29.762 0.061 0.000 0.965 183 H HN 0.605 nan 8.280 nan 0.000 0.303 184 I N 2.232 122.600 120.570 -0.337 0.000 2.497 184 I HA 0.247 4.420 4.170 0.005 0.000 0.284 184 I C -0.866 175.024 176.117 -0.379 0.000 1.060 184 I CA -0.266 60.913 61.300 -0.201 0.000 1.071 184 I CB 0.928 38.817 38.000 -0.185 0.000 1.216 184 I HN 0.226 nan 8.210 nan 0.000 0.442 185 F N 6.811 126.877 119.950 0.194 0.000 2.366 185 F HA 0.473 5.003 4.527 0.004 0.000 0.366 185 F C -2.440 173.459 175.800 0.165 0.000 1.096 185 F CA -2.662 55.235 58.000 -0.170 0.000 1.060 185 F CB 0.911 39.382 39.000 -0.882 0.000 1.282 185 F HN 0.149 nan 8.300 nan 0.000 0.450 186 P HA 0.174 nan 4.420 nan 0.000 0.276 186 P C 0.638 178.225 177.300 0.479 0.000 1.230 186 P CA -0.037 63.363 63.100 0.500 0.000 0.776 186 P CB 1.075 33.036 31.700 0.435 0.000 0.888 187 T N -0.572 114.230 114.554 0.413 0.000 2.975 187 T HA 0.620 4.973 4.350 0.005 0.000 0.261 187 T C 0.397 175.229 174.700 0.220 0.000 0.984 187 T CA -0.046 62.250 62.100 0.326 0.000 0.911 187 T CB 0.264 69.342 68.868 0.350 0.000 1.127 187 T HN 0.464 nan 8.240 nan 0.000 0.514 188 A N 1.446 124.388 122.820 0.203 0.000 2.581 188 A HA 0.740 5.063 4.320 0.005 0.000 0.290 188 A C -2.362 175.287 177.584 0.109 0.000 1.119 188 A CA -1.414 50.696 52.037 0.121 0.000 0.670 188 A CB 0.372 19.409 19.000 0.063 0.000 1.280 188 A HN -0.119 nan 8.150 nan 0.000 0.425 189 P HA -0.132 nan 4.420 nan 0.000 0.218 189 P C 0.120 177.385 177.300 -0.058 0.000 1.146 189 P CA 2.248 65.372 63.100 0.040 0.000 0.813 189 P CB -0.012 31.692 31.700 0.006 0.000 0.778 190 D N -3.849 116.415 120.400 -0.226 0.000 2.582 190 D HA 0.098 4.741 4.640 0.005 0.000 0.246 190 D C -0.462 175.484 176.300 -0.590 0.000 1.334 190 D CA -0.272 53.260 54.000 -0.780 0.000 0.805 190 D CB -0.278 40.154 40.800 -0.615 0.000 1.087 190 D HN -0.116 nan 8.370 nan 0.000 0.499 191 T N 0.348 114.878 114.554 -0.041 0.000 2.952 191 T HA 0.616 4.969 4.350 0.005 0.000 0.305 191 T C -0.973 173.918 174.700 0.318 0.000 1.064 191 T CA -0.816 61.316 62.100 0.054 0.000 1.008 191 T CB 1.433 70.281 68.868 -0.033 0.000 1.078 191 T HN 0.194 nan 8.240 nan 0.000 0.459 192 F N 0.216 120.248 119.950 0.138 0.000 2.715 192 F HA 0.923 5.453 4.527 0.005 0.000 0.318 192 F C -2.152 173.674 175.800 0.042 0.000 1.141 192 F CA -1.911 56.205 58.000 0.193 0.000 0.950 192 F CB 1.053 40.182 39.000 0.215 0.000 1.374 192 F HN 0.425 nan 8.300 nan 0.000 0.477 193 F N 1.608 121.778 119.950 0.366 0.000 2.563 193 F HA 0.781 5.310 4.527 0.005 0.000 0.316 193 F C -0.244 175.861 175.800 0.508 0.000 1.076 193 F CA -0.785 57.372 58.000 0.262 0.000 0.921 193 F CB 2.446 41.552 39.000 0.177 0.000 1.209 193 F HN 0.382 nan 8.300 nan 0.000 0.462 194 M N 2.029 121.982 119.600 0.587 0.000 2.690 194 M HA 0.377 4.860 4.480 0.005 0.000 0.302 194 M C -1.119 175.586 176.300 0.675 0.000 1.234 194 M CA -0.846 54.827 55.300 0.621 0.000 0.853 194 M CB 2.591 35.468 32.600 0.462 0.000 1.748 194 M HN 0.564 nan 8.290 nan 0.000 0.469 195 H N 0.724 120.177 119.070 0.639 0.000 2.504 195 H HA 0.444 5.003 4.556 0.005 0.000 0.322 195 H C -1.632 173.982 175.328 0.477 0.000 1.055 195 H CA -0.649 55.724 56.048 0.541 0.000 1.231 195 H CB 1.026 31.091 29.762 0.505 0.000 1.417 195 H HN 0.763 nan 8.280 nan 0.000 0.472 196 c N 5.261 123.905 118.600 0.074 0.000 2.364 196 c HA 0.227 4.800 4.570 0.005 0.000 0.356 196 c C 2.149 176.149 174.090 -0.150 0.000 1.201 196 c CA -0.780 55.585 56.329 0.059 0.000 2.227 196 c CB 1.107 43.728 42.510 0.186 0.000 2.387 196 c HN 0.972 nan 8.230 nan 0.000 0.546 197 R N 1.508 122.042 120.500 0.057 0.000 2.119 197 R HA -0.188 4.155 4.340 0.005 0.000 0.246 197 R C 1.452 177.713 176.300 -0.065 0.000 1.146 197 R CA 2.537 58.650 56.100 0.022 0.000 0.962 197 R CB -0.395 29.989 30.300 0.140 0.000 0.863 197 R HN 0.954 nan 8.270 nan 0.000 0.442 198 D N -1.291 119.077 120.400 -0.054 0.000 2.390 198 D HA -0.010 4.633 4.640 0.005 0.000 0.235 198 D C 1.042 177.218 176.300 -0.206 0.000 1.040 198 D CA 1.046 54.980 54.000 -0.110 0.000 0.923 198 D CB -0.095 40.653 40.800 -0.087 0.000 0.886 198 D HN 0.492 nan 8.370 nan 0.000 0.532 199 G N -0.476 108.169 108.800 -0.259 0.000 2.175 199 G HA2 -0.270 3.693 3.960 0.005 0.000 0.244 199 G HA3 -0.270 3.693 3.960 0.005 0.000 0.244 199 G C 0.415 175.123 174.900 -0.320 0.000 0.982 199 G CA 0.477 45.251 45.100 -0.542 0.000 0.641 199 G HN 0.840 nan 8.290 nan 0.000 0.527 200 S N -0.549 115.171 115.700 0.033 0.000 2.738 200 S HA 0.863 5.336 4.470 0.005 0.000 0.284 200 S C 0.170 175.125 174.600 0.593 0.000 1.146 200 S CA -0.904 57.500 58.200 0.340 0.000 0.997 200 S CB 1.883 65.262 63.200 0.298 0.000 1.081 200 S HN 0.631 nan 8.310 nan 0.000 0.553 201 L N 0.544 122.154 121.223 0.645 0.000 2.334 201 L HA 0.747 5.091 4.340 0.005 0.000 0.272 201 L C 0.036 177.136 176.870 0.383 0.000 1.020 201 L CA -1.057 54.121 54.840 0.563 0.000 0.812 201 L CB 1.677 44.053 42.059 0.527 0.000 1.264 201 L HN 0.896 nan 8.230 nan 0.000 0.439 202 A N 2.238 125.207 122.820 0.249 0.000 2.304 202 A HA 0.461 4.784 4.320 0.005 0.000 0.323 202 A C -0.630 176.813 177.584 -0.235 0.000 1.195 202 A CA -0.602 51.372 52.037 -0.105 0.000 0.826 202 A CB 1.036 19.878 19.000 -0.265 0.000 1.184 202 A HN 0.683 nan 8.150 nan 0.000 0.496 203 K N 2.539 122.639 120.400 -0.500 0.000 2.248 203 K HA 0.510 4.833 4.320 0.005 0.000 0.281 203 K C -1.318 174.854 176.600 -0.713 0.000 1.054 203 K CA -0.238 55.440 56.287 -1.014 0.000 0.903 203 K CB 0.753 32.698 32.500 -0.925 0.000 1.077 203 K HN 0.431 nan 8.250 nan 0.000 0.474 204 V N 3.632 123.018 119.914 -0.879 0.000 2.357 204 V HA 0.454 4.577 4.120 0.005 0.000 0.284 204 V C -0.289 175.474 176.094 -0.551 0.000 1.018 204 V CA -0.932 60.903 62.300 -0.774 0.000 0.841 204 V CB 1.105 32.207 31.823 -1.202 0.000 0.991 204 V HN 0.875 nan 8.190 nan 0.000 0.437 205 A N 6.047 128.704 122.820 -0.273 0.000 2.288 205 A HA 0.919 5.242 4.320 0.005 0.000 0.320 205 A C -0.778 176.806 177.584 0.000 0.000 1.217 205 A CA -0.411 51.529 52.037 -0.162 0.000 0.840 205 A CB 0.520 19.415 19.000 -0.174 0.000 1.179 205 A HN 0.968 nan 8.150 nan 0.000 0.504 206 F N 1.422 121.329 119.950 -0.071 0.000 2.499 206 F HA 0.723 5.252 4.527 0.005 0.000 0.333 206 F C 0.435 176.225 175.800 -0.017 0.000 1.138 206 F CA -1.160 56.821 58.000 -0.031 0.000 0.945 206 F CB 0.569 39.578 39.000 0.015 0.000 1.181 206 F HN 0.654 nan 8.300 nan 0.000 0.435 207 G N 1.335 110.123 108.800 -0.020 0.000 2.651 207 G HA2 0.341 4.304 3.960 0.005 0.000 0.260 207 G HA3 0.341 4.304 3.960 0.005 0.000 0.260 207 G C 0.765 175.714 174.900 0.082 0.000 1.216 207 G CA -0.093 44.991 45.100 -0.027 0.000 0.913 207 G HN 0.952 nan 8.290 nan 0.000 0.535 208 T N -2.548 112.037 114.554 0.053 0.000 2.962 208 T HA -0.004 4.350 4.350 0.005 0.000 0.270 208 T C 0.844 175.574 174.700 0.049 0.000 1.088 208 T CA 1.437 63.580 62.100 0.072 0.000 1.127 208 T CB 0.002 68.891 68.868 0.036 0.000 0.883 208 T HN 0.558 nan 8.240 nan 0.000 0.493 209 E N -0.078 120.143 120.200 0.035 0.000 2.259 209 E HA 0.516 4.869 4.350 0.005 0.000 0.257 209 E C 0.518 177.132 176.600 0.025 0.000 0.998 209 E CA -0.205 56.208 56.400 0.021 0.000 0.866 209 E CB 1.286 30.992 29.700 0.010 0.000 1.220 209 E HN 0.460 nan 8.360 nan 0.000 0.415 210 G N 0.521 109.329 108.800 0.014 0.000 2.796 210 G HA2 -0.224 3.739 3.960 0.005 0.000 0.226 210 G HA3 -0.224 3.739 3.960 0.005 0.000 0.226 210 G C -0.407 174.501 174.900 0.014 0.000 1.381 210 G CA -0.308 44.799 45.100 0.011 0.000 0.867 210 G HN 0.587 nan 8.290 nan 0.000 0.552 211 T N 3.473 118.031 114.554 0.007 0.000 2.918 211 T HA 0.530 4.883 4.350 0.005 0.000 0.302 211 T C -1.229 173.481 174.700 0.016 0.000 1.045 211 T CA 0.157 62.259 62.100 0.004 0.000 1.114 211 T CB 1.191 70.057 68.868 -0.004 0.000 0.965 211 T HN 0.751 nan 8.240 nan 0.000 0.540 212 P HA 0.174 nan 4.420 nan 0.000 0.272 212 P C -0.427 176.863 177.300 -0.018 0.000 1.230 212 P CA -0.434 62.686 63.100 0.033 0.000 0.788 212 P CB 0.742 32.465 31.700 0.039 0.000 0.949 213 E N 1.084 121.260 120.200 -0.040 0.000 2.152 213 E HA 0.313 4.666 4.350 0.005 0.000 0.285 213 E C -0.449 176.075 176.600 -0.127 0.000 1.043 213 E CA -0.375 55.983 56.400 -0.071 0.000 0.839 213 E CB 0.339 29.997 29.700 -0.070 0.000 1.069 213 E HN 0.366 nan 8.360 nan 0.000 0.399 214 I N 3.101 123.599 120.570 -0.121 0.000 2.418 214 I HA 0.238 4.411 4.170 0.005 0.000 0.287 214 I C -0.331 175.689 176.117 -0.163 0.000 1.008 214 I CA -0.357 60.830 61.300 -0.188 0.000 1.104 214 I CB 2.047 39.949 38.000 -0.164 0.000 1.264 214 I HN 0.307 nan 8.210 nan 0.000 0.438 215 T N 3.577 117.995 114.554 -0.226 0.000 2.893 215 T HA 0.509 4.863 4.350 0.005 0.000 0.291 215 T C -0.660 173.942 174.700 -0.164 0.000 1.028 215 T CA -0.784 61.252 62.100 -0.107 0.000 0.995 215 T CB 1.551 70.378 68.868 -0.069 0.000 1.051 215 T HN 0.378 nan 8.240 nan 0.000 0.470 216 H N 0.884 119.980 119.070 0.044 0.000 2.573 216 H HA 0.522 5.081 4.556 0.005 0.000 0.351 216 H C 0.510 175.927 175.328 0.149 0.000 1.163 216 H CA -0.660 55.449 56.048 0.100 0.000 1.205 216 H CB 1.924 31.737 29.762 0.085 0.000 1.605 216 H HN 0.774 nan 8.280 nan 0.000 0.525 217 T N -1.182 113.584 114.554 0.352 0.000 2.788 217 T HA 0.118 4.471 4.350 0.005 0.000 0.280 217 T C 0.418 175.284 174.700 0.277 0.000 0.984 217 T CA -1.103 61.210 62.100 0.355 0.000 0.972 217 T CB 0.725 69.918 68.868 0.543 0.000 1.039 217 T HN 0.703 nan 8.240 nan 0.000 0.530 218 E N 0.380 120.705 120.200 0.207 0.000 2.415 218 E HA 0.237 4.590 4.350 0.005 0.000 0.262 218 E C -0.468 176.169 176.600 0.063 0.000 1.038 218 E CA -0.962 55.486 56.400 0.080 0.000 0.921 218 E CB 0.289 29.993 29.700 0.007 0.000 0.950 218 E HN 0.407 nan 8.360 nan 0.000 0.438 219 V N 3.709 123.608 119.914 -0.025 0.000 2.644 219 V HA -0.171 3.952 4.120 0.005 0.000 0.305 219 V C 0.514 176.498 176.094 -0.184 0.000 1.053 219 V CA 0.949 63.166 62.300 -0.137 0.000 1.186 219 V CB -0.867 30.835 31.823 -0.203 0.000 0.895 219 V HN 0.777 nan 8.190 nan 0.000 0.490 220 F N 3.008 122.765 119.950 -0.322 0.000 2.746 220 F HA 0.461 4.991 4.527 0.005 0.000 0.320 220 F C 0.371 176.030 175.800 -0.235 0.000 1.097 220 F CA -0.433 57.302 58.000 -0.443 0.000 1.195 220 F CB -0.228 38.260 39.000 -0.854 0.000 1.056 220 F HN 0.645 nan 8.300 nan 0.000 0.562 221 H N -1.513 117.134 119.070 -0.704 0.000 3.012 221 H HA 0.760 5.319 4.556 0.005 0.000 0.367 221 H C -3.334 171.774 175.328 -0.366 0.000 1.211 221 H CA -2.443 53.315 56.048 -0.484 0.000 1.139 221 H CB 1.233 30.605 29.762 -0.649 0.000 1.838 221 H HN -0.204 nan 8.280 nan 0.000 0.550 222 P HA 0.094 nan 4.420 nan 0.000 0.276 222 P C 0.393 177.505 177.300 -0.313 0.000 1.252 222 P CA -0.490 62.439 63.100 -0.284 0.000 0.802 222 P CB 1.304 32.895 31.700 -0.181 0.000 1.035 223 E N 1.020 121.053 120.200 -0.279 0.000 2.171 223 E HA -0.214 4.139 4.350 0.005 0.000 0.197 223 E C 0.780 177.178 176.600 -0.336 0.000 0.997 223 E CA 1.705 57.968 56.400 -0.229 0.000 0.810 223 E CB -0.353 29.267 29.700 -0.134 0.000 0.738 223 E HN 0.614 nan 8.360 nan 0.000 0.467 224 D N 0.103 120.267 120.400 -0.393 0.000 2.339 224 D HA -0.027 4.616 4.640 0.005 0.000 0.217 224 D C 0.352 176.062 176.300 -0.983 0.000 1.050 224 D CA 0.041 53.685 54.000 -0.593 0.000 0.856 224 D CB -0.200 40.455 40.800 -0.243 0.000 0.922 224 D HN 0.078 nan 8.370 nan 0.000 0.518 225 E N 0.208 119.947 120.200 -0.768 0.000 2.113 225 E HA 0.276 4.629 4.350 0.005 0.000 0.273 225 E C -1.205 175.010 176.600 -0.642 0.000 0.924 225 E CA -0.748 55.308 56.400 -0.573 0.000 0.764 225 E CB 0.470 30.045 29.700 -0.209 0.000 1.104 225 E HN -0.117 nan 8.360 nan 0.000 0.406 226 F N 4.708 124.478 119.950 -0.300 0.000 2.371 226 F HA 0.296 4.826 4.527 0.005 0.000 0.363 226 F C -0.259 175.298 175.800 -0.404 0.000 1.122 226 F CA -0.810 56.881 58.000 -0.515 0.000 1.129 226 F CB 0.546 38.852 39.000 -1.157 0.000 1.173 226 F HN 0.372 nan 8.300 nan 0.000 0.489 227 L N 5.149 126.244 121.223 -0.213 0.000 2.290 227 L HA 0.361 4.704 4.340 0.005 0.000 0.284 227 L C 0.493 177.489 176.870 0.211 0.000 1.078 227 L CA -0.344 54.365 54.840 -0.219 0.000 0.815 227 L CB 0.422 41.870 42.059 -1.018 0.000 1.162 227 L HN 0.496 nan 8.230 nan 0.000 0.435 228 I N -0.152 120.697 120.570 0.464 0.000 3.060 228 I HA 0.128 4.301 4.170 0.005 0.000 0.285 228 I C 0.945 177.273 176.117 0.353 0.000 1.190 228 I CA -0.203 61.353 61.300 0.426 0.000 1.363 228 I CB 0.445 38.649 38.000 0.340 0.000 1.396 228 I HN 0.509 nan 8.210 nan 0.000 0.607 229 N N 1.102 119.853 118.700 0.085 0.000 2.512 229 N HA -0.082 4.661 4.740 0.005 0.000 0.183 229 N C -0.193 174.936 175.510 -0.634 0.000 1.073 229 N CA 1.008 53.844 53.050 -0.357 0.000 0.911 229 N CB -0.428 37.491 38.487 -0.947 0.000 0.964 229 N HN 0.657 nan 8.380 nan 0.000 0.447 230 H N -0.618 118.292 119.070 -0.266 0.000 2.386 230 H HA 0.265 4.824 4.556 0.005 0.000 0.232 230 H C -2.220 172.988 175.328 -0.200 0.000 1.416 230 H CA -1.555 54.369 56.048 -0.206 0.000 1.285 230 H CB 0.655 30.289 29.762 -0.214 0.000 1.625 230 H HN 0.129 nan 8.280 nan 0.000 0.521 231 P HA 0.159 nan 4.420 nan 0.000 0.271 231 P C -0.173 177.040 177.300 -0.146 0.000 1.233 231 P CA -0.334 62.434 63.100 -0.554 0.000 0.789 231 P CB 1.212 31.985 31.700 -1.544 0.000 0.951 232 A N 1.769 124.536 122.820 -0.089 0.000 2.290 232 A HA 0.454 4.777 4.320 0.005 0.000 0.310 232 A C -1.206 176.341 177.584 -0.063 0.000 1.202 232 A CA -0.315 51.775 52.037 0.088 0.000 0.837 232 A CB 0.001 19.104 19.000 0.173 0.000 1.139 232 A HN 0.575 nan 8.150 nan 0.000 0.509 233 Y N 2.258 122.448 120.300 -0.182 0.000 2.346 233 Y HA 0.531 5.085 4.550 0.006 0.000 0.332 233 Y C -0.079 175.741 175.900 -0.134 0.000 0.985 233 Y CA -0.923 56.891 58.100 -0.477 0.000 1.112 233 Y CB 2.005 39.761 38.460 -1.174 0.000 1.170 233 Y HN 0.560 nan 8.280 nan 0.000 0.447 234 S N 5.799 121.175 115.700 -0.540 0.000 2.423 234 S HA 0.175 4.648 4.470 0.005 0.000 0.317 234 S C 0.811 174.936 174.600 -0.792 0.000 1.065 234 S CA -0.427 57.537 58.200 -0.393 0.000 1.111 234 S CB 0.903 64.112 63.200 0.014 0.000 0.968 234 S HN 1.015 nan 8.310 nan 0.000 0.474 235 Q N 4.139 123.509 119.800 -0.717 0.000 2.119 235 Q HA -0.061 4.282 4.340 0.005 0.000 0.201 235 Q C 1.556 177.435 176.000 -0.202 0.000 0.972 235 Q CA 1.330 56.822 55.803 -0.519 0.000 0.847 235 Q CB 0.031 28.707 28.738 -0.104 0.000 0.903 235 Q HN 0.692 nan 8.270 nan 0.000 0.433 236 K N -0.593 119.733 120.400 -0.124 0.000 2.148 236 K HA -0.079 4.244 4.320 0.005 0.000 0.204 236 K C 1.763 178.336 176.600 -0.046 0.000 1.050 236 K CA 1.031 57.288 56.287 -0.050 0.000 0.942 236 K CB 0.068 32.554 32.500 -0.023 0.000 0.724 236 K HN 0.175 nan 8.250 nan 0.000 0.446 237 A N 0.327 123.108 122.820 -0.066 0.000 2.095 237 A HA 0.181 4.504 4.320 0.005 0.000 0.212 237 A C 1.400 178.934 177.584 -0.083 0.000 1.162 237 A CA 0.817 52.835 52.037 -0.031 0.000 0.753 237 A CB -0.114 18.924 19.000 0.063 0.000 0.840 237 A HN 0.354 nan 8.150 nan 0.000 0.468 238 G N -0.606 108.104 108.800 -0.150 0.000 2.249 238 G HA2 -0.270 3.693 3.960 0.005 0.000 0.273 238 G HA3 -0.270 3.693 3.960 0.005 0.000 0.273 238 G C 0.149 174.971 174.900 -0.131 0.000 1.036 238 G CA 0.661 45.697 45.100 -0.106 0.000 0.824 238 G HN 0.732 nan 8.290 nan 0.000 0.504 239 R N -0.477 119.883 120.500 -0.233 0.000 2.265 239 R HA 0.698 5.041 4.340 0.005 0.000 0.328 239 R C -0.500 175.606 176.300 -0.324 0.000 0.969 239 R CA -1.101 54.799 56.100 -0.332 0.000 0.832 239 R CB 0.753 30.739 30.300 -0.524 0.000 1.139 239 R HN 0.348 nan 8.270 nan 0.000 0.457 240 L N 5.855 126.888 121.223 -0.317 0.000 2.280 240 L HA 0.505 4.848 4.340 0.005 0.000 0.287 240 L C -1.390 175.285 176.870 -0.325 0.000 1.023 240 L CA -0.534 54.077 54.840 -0.382 0.000 0.819 240 L CB 1.797 43.496 42.059 -0.600 0.000 1.212 240 L HN 0.472 nan 8.230 nan 0.000 0.420 241 V N 5.374 125.109 119.914 -0.298 0.000 2.334 241 V HA 0.358 4.481 4.120 0.005 0.000 0.281 241 V C -0.936 175.122 176.094 -0.060 0.000 1.016 241 V CA -0.560 61.646 62.300 -0.156 0.000 0.832 241 V CB 1.276 33.012 31.823 -0.146 0.000 0.999 241 V HN 0.757 nan 8.190 nan 0.000 0.439 242 W N 8.519 129.776 121.300 -0.073 0.000 2.391 242 W HA 0.511 5.175 4.660 0.007 0.000 0.312 242 W C -2.912 173.635 176.519 0.047 0.000 1.003 242 W CA -2.780 54.544 57.345 -0.035 0.000 1.375 242 W CB 2.309 31.717 29.460 -0.086 0.000 1.253 242 W HN 0.396 nan 8.180 nan 0.000 0.416 243 P HA 0.239 nan 4.420 nan 0.000 0.276 243 P C 0.134 177.610 177.300 0.293 0.000 1.244 243 P CA 0.237 63.490 63.100 0.255 0.000 0.801 243 P CB 1.317 33.130 31.700 0.188 0.000 1.006 244 T N -1.624 113.038 114.554 0.179 0.000 2.936 244 T HA 0.251 4.604 4.350 0.005 0.000 0.282 244 T C 0.902 175.762 174.700 0.268 0.000 1.003 244 T CA -0.272 61.925 62.100 0.161 0.000 1.005 244 T CB 0.091 68.987 68.868 0.047 0.000 1.097 244 T HN 0.152 nan 8.240 nan 0.000 0.532 245 Y N 1.104 121.451 120.300 0.079 0.000 2.271 245 Y HA -0.132 4.421 4.550 0.005 0.000 0.284 245 Y C 2.965 178.874 175.900 0.015 0.000 1.189 245 Y CA 1.857 59.979 58.100 0.037 0.000 1.229 245 Y CB -1.444 37.013 38.460 -0.004 0.000 0.973 245 Y HN 0.921 nan 8.280 nan 0.000 0.537 246 T N -4.982 109.673 114.554 0.169 0.000 3.060 246 T HA 0.432 4.785 4.350 0.005 0.000 0.249 246 T C 1.770 176.513 174.700 0.070 0.000 1.079 246 T CA 0.607 62.758 62.100 0.086 0.000 1.013 246 T CB 0.122 69.017 68.868 0.045 0.000 0.975 246 T HN 0.418 nan 8.240 nan 0.000 0.518 247 G N 1.590 110.439 108.800 0.082 0.000 2.194 247 G HA2 -0.261 3.702 3.960 0.005 0.000 0.236 247 G HA3 -0.261 3.702 3.960 0.005 0.000 0.236 247 G C 0.025 174.934 174.900 0.016 0.000 0.987 247 G CA 0.045 45.181 45.100 0.059 0.000 0.635 247 G HN 0.842 nan 8.290 nan 0.000 0.520 248 K N 0.808 121.200 120.400 -0.014 0.000 2.511 248 K HA 0.368 4.691 4.320 0.005 0.000 0.280 248 K C 0.013 176.548 176.600 -0.109 0.000 1.008 248 K CA 0.145 56.378 56.287 -0.089 0.000 1.050 248 K CB -0.011 32.407 32.500 -0.137 0.000 0.889 248 K HN 0.284 nan 8.250 nan 0.000 0.484 249 I N 5.501 125.991 120.570 -0.133 0.000 2.355 249 I HA 0.146 4.319 4.170 0.005 0.000 0.288 249 I C -0.122 175.923 176.117 -0.119 0.000 0.999 249 I CA -0.835 60.422 61.300 -0.072 0.000 1.163 249 I CB 1.106 39.104 38.000 -0.002 0.000 1.316 249 I HN 0.603 nan 8.210 nan 0.000 0.454 250 H N 6.494 125.616 119.070 0.087 0.000 2.580 250 H HA 0.355 4.914 4.556 0.005 0.000 0.322 250 H C -0.643 174.702 175.328 0.029 0.000 1.082 250 H CA -0.164 55.938 56.048 0.089 0.000 1.383 250 H CB 1.261 31.120 29.762 0.162 0.000 1.450 250 H HN 0.505 nan 8.280 nan 0.000 0.505 251 Q N 3.062 122.923 119.800 0.102 0.000 2.331 251 Q HA 0.398 4.742 4.340 0.005 0.000 0.267 251 Q C -0.741 175.198 176.000 -0.102 0.000 1.006 251 Q CA -0.872 54.911 55.803 -0.034 0.000 0.818 251 Q CB 2.134 30.829 28.738 -0.071 0.000 1.276 251 Q HN 0.429 nan 8.270 nan 0.000 0.450 252 I N 1.481 121.900 120.570 -0.252 0.000 2.362 252 I HA 0.180 4.353 4.170 0.005 0.000 0.289 252 I C -0.453 175.407 176.117 -0.428 0.000 0.994 252 I CA -0.588 60.437 61.300 -0.459 0.000 1.158 252 I CB 1.480 39.064 38.000 -0.693 0.000 1.315 252 I HN 0.420 nan 8.210 nan 0.000 0.451 253 D N 6.176 126.335 120.400 -0.401 0.000 2.280 253 D HA 0.364 5.007 4.640 0.005 0.000 0.243 253 D C 0.172 176.253 176.300 -0.365 0.000 1.129 253 D CA -0.023 53.792 54.000 -0.308 0.000 0.848 253 D CB 1.075 41.748 40.800 -0.212 0.000 1.107 253 D HN 0.496 nan 8.370 nan 0.000 0.471 254 L N 2.712 123.745 121.223 -0.316 0.000 2.808 254 L HA 0.083 4.426 4.340 0.005 0.000 0.246 254 L C 1.966 178.746 176.870 -0.150 0.000 1.153 254 L CA -0.071 54.568 54.840 -0.334 0.000 0.956 254 L CB 0.124 41.934 42.059 -0.415 0.000 1.270 254 L HN 0.360 nan 8.230 nan 0.000 0.528 255 S N -0.853 114.779 115.700 -0.113 0.000 2.474 255 S HA -0.139 4.334 4.470 0.005 0.000 0.235 255 S C 1.895 176.477 174.600 -0.029 0.000 0.997 255 S CA 1.004 59.172 58.200 -0.052 0.000 0.949 255 S CB -0.321 62.849 63.200 -0.050 0.000 0.766 255 S HN 0.499 nan 8.310 nan 0.000 0.517 256 S N -0.043 115.632 115.700 -0.041 0.000 2.575 256 S HA 0.495 4.968 4.470 0.005 0.000 0.215 256 S C 1.587 176.194 174.600 0.011 0.000 0.966 256 S CA 0.386 58.576 58.200 -0.017 0.000 0.911 256 S CB -0.422 62.761 63.200 -0.028 0.000 0.780 256 S HN 1.313 nan 8.310 nan 0.000 0.514 257 G N 0.513 109.332 108.800 0.032 0.000 2.225 257 G HA2 -0.193 3.770 3.960 0.005 0.000 0.254 257 G HA3 -0.193 3.770 3.960 0.005 0.000 0.254 257 G C -0.325 174.676 174.900 0.169 0.000 0.988 257 G CA 0.295 45.456 45.100 0.101 0.000 0.625 257 G HN 0.571 nan 8.290 nan 0.000 0.527 258 D N 0.434 120.880 120.400 0.077 0.000 2.457 258 D HA 0.639 5.282 4.640 0.005 0.000 0.240 258 D C 0.430 176.651 176.300 -0.133 0.000 1.041 258 D CA 0.407 54.466 54.000 0.098 0.000 0.861 258 D CB 1.641 42.481 40.800 0.067 0.000 1.394 258 D HN 0.590 nan 8.370 nan 0.000 0.473 259 A N 1.984 124.667 122.820 -0.229 0.000 2.492 259 A HA 0.201 4.524 4.320 0.005 0.000 0.254 259 A C 0.232 177.522 177.584 -0.490 0.000 1.091 259 A CA 0.281 51.979 52.037 -0.564 0.000 0.768 259 A CB 0.160 18.750 19.000 -0.683 0.000 1.028 259 A HN 0.385 nan 8.150 nan 0.000 0.498 260 K N 3.119 123.194 120.400 -0.542 0.000 2.376 260 K HA 0.513 4.836 4.320 0.005 0.000 0.257 260 K C -1.683 174.623 176.600 -0.490 0.000 0.939 260 K CA -0.458 55.604 56.287 -0.374 0.000 0.809 260 K CB 0.754 33.138 32.500 -0.193 0.000 1.121 260 K HN 0.532 nan 8.250 nan 0.000 0.425 261 F N 4.734 124.615 119.950 -0.115 0.000 2.421 261 F HA 0.220 4.750 4.527 0.006 0.000 0.358 261 F C 0.248 176.007 175.800 -0.069 0.000 1.115 261 F CA -0.778 57.151 58.000 -0.118 0.000 1.160 261 F CB 0.490 39.435 39.000 -0.091 0.000 1.123 261 F HN 0.273 nan 8.300 nan 0.000 0.508 262 L N 5.347 126.608 121.223 0.064 0.000 2.468 262 L HA 0.378 4.721 4.340 0.005 0.000 0.254 262 L C -1.811 175.100 176.870 0.069 0.000 1.171 262 L CA -2.043 52.818 54.840 0.036 0.000 0.809 262 L CB -0.473 41.577 42.059 -0.016 0.000 1.155 262 L HN 0.382 nan 8.230 nan 0.000 0.473 263 P HA 0.115 nan 4.420 nan 0.000 0.264 263 P C -0.960 176.353 177.300 0.022 0.000 1.193 263 P CA -0.365 62.753 63.100 0.030 0.000 0.763 263 P CB 0.436 32.142 31.700 0.010 0.000 0.810 264 A N 3.369 126.200 122.820 0.018 0.000 2.462 264 A HA 0.342 4.665 4.320 0.005 0.000 0.243 264 A C -0.022 177.530 177.584 -0.054 0.000 1.076 264 A CA -0.183 51.833 52.037 -0.036 0.000 0.773 264 A CB 0.218 19.173 19.000 -0.075 0.000 1.010 264 A HN 0.488 nan 8.150 nan 0.000 0.493 265 V N 2.236 122.107 119.914 -0.073 0.000 2.823 265 V HA 0.490 4.613 4.120 0.005 0.000 0.312 265 V C -0.947 175.106 176.094 -0.068 0.000 1.072 265 V CA -0.724 61.542 62.300 -0.057 0.000 0.937 265 V CB 2.078 33.877 31.823 -0.039 0.000 1.013 265 V HN 0.957 nan 8.190 nan 0.000 0.430 266 E N 3.596 123.761 120.200 -0.059 0.000 2.134 266 E HA 0.478 4.831 4.350 0.005 0.000 0.278 266 E C 0.561 177.129 176.600 -0.053 0.000 0.959 266 E CA 0.110 56.476 56.400 -0.056 0.000 0.783 266 E CB 1.938 31.606 29.700 -0.053 0.000 1.095 266 E HN 0.792 nan 8.360 nan 0.000 0.399 267 A N 4.332 127.128 122.820 -0.040 0.000 1.968 267 A HA 0.050 4.373 4.320 0.005 0.000 0.217 267 A C 0.894 178.441 177.584 -0.063 0.000 1.169 267 A CA 0.820 52.833 52.037 -0.040 0.000 0.638 267 A CB 0.132 19.129 19.000 -0.005 0.000 0.812 267 A HN 0.508 nan 8.150 nan 0.000 0.446 268 L N -0.713 120.477 121.223 -0.055 0.000 2.313 268 L HA 0.422 4.765 4.340 0.005 0.000 0.268 268 L C 0.701 177.518 176.870 -0.088 0.000 1.010 268 L CA -0.757 54.031 54.840 -0.086 0.000 0.814 268 L CB 1.936 43.973 42.059 -0.036 0.000 1.304 268 L HN 0.252 nan 8.230 nan 0.000 0.441 269 T N -3.848 110.633 114.554 -0.121 0.000 2.816 269 T HA 0.121 4.474 4.350 0.005 0.000 0.282 269 T C 0.781 175.445 174.700 -0.061 0.000 0.993 269 T CA -0.467 61.575 62.100 -0.096 0.000 0.994 269 T CB 1.312 70.109 68.868 -0.119 0.000 1.025 269 T HN 0.735 nan 8.240 nan 0.000 0.529 270 E N 0.197 120.368 120.200 -0.048 0.000 2.110 270 E HA -0.122 4.231 4.350 0.005 0.000 0.193 270 E C 2.272 178.861 176.600 -0.018 0.000 0.988 270 E CA 1.056 57.439 56.400 -0.028 0.000 0.804 270 E CB -0.432 29.253 29.700 -0.026 0.000 0.745 270 E HN 0.800 nan 8.360 nan 0.000 0.458 271 A N 0.909 123.710 122.820 -0.032 0.000 1.929 271 A HA -0.165 4.158 4.320 0.005 0.000 0.216 271 A C 1.832 179.416 177.584 -0.000 0.000 1.176 271 A CA 1.227 53.252 52.037 -0.020 0.000 0.628 271 A CB -0.293 18.685 19.000 -0.037 0.000 0.816 271 A HN 0.232 nan 8.150 nan 0.000 0.444 272 E N -0.326 119.845 120.200 -0.048 0.000 2.072 272 E HA -0.157 4.197 4.350 0.005 0.000 0.191 272 E C 2.317 179.031 176.600 0.191 0.000 0.985 272 E CA 0.928 57.317 56.400 -0.019 0.000 0.801 272 E CB -0.159 29.341 29.700 -0.332 0.000 0.750 272 E HN 0.499 nan 8.360 nan 0.000 0.452 273 R N 0.593 121.150 120.500 0.094 0.000 2.080 273 R HA -0.137 4.206 4.340 0.005 0.000 0.236 273 R C 2.486 178.833 176.300 0.079 0.000 1.137 273 R CA 1.157 57.313 56.100 0.093 0.000 0.943 273 R CB -0.503 29.823 30.300 0.042 0.000 0.846 273 R HN 0.125 nan 8.270 nan 0.000 0.431 274 A N 1.289 124.143 122.820 0.056 0.000 1.940 274 A HA -0.233 4.090 4.320 0.005 0.000 0.221 274 A C 1.631 179.252 177.584 0.062 0.000 1.190 274 A CA 1.951 54.015 52.037 0.045 0.000 0.647 274 A CB -0.442 18.576 19.000 0.030 0.000 0.821 274 A HN 0.270 nan 8.150 nan 0.000 0.457 275 D N -1.763 118.705 120.400 0.112 0.000 2.325 275 D HA 0.286 4.929 4.640 0.005 0.000 0.225 275 D C 1.149 177.491 176.300 0.069 0.000 1.096 275 D CA 0.922 54.995 54.000 0.121 0.000 0.844 275 D CB 0.072 40.982 40.800 0.182 0.000 0.925 275 D HN 0.632 nan 8.370 nan 0.000 0.513 276 G N 0.832 109.670 108.800 0.063 0.000 2.144 276 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 276 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 276 G C -0.217 174.630 174.900 -0.088 0.000 0.988 276 G CA -0.510 44.566 45.100 -0.039 0.000 0.659 276 G HN 0.163 nan 8.290 nan 0.000 0.522 277 W N 1.008 122.276 121.300 -0.055 0.000 2.304 277 W HA 0.746 5.409 4.660 0.005 0.000 0.313 277 W C 1.045 177.540 176.519 -0.041 0.000 1.323 277 W CA -0.126 57.181 57.345 -0.064 0.000 1.223 277 W CB 0.545 29.948 29.460 -0.094 0.000 1.237 277 W HN 0.141 nan 8.180 nan 0.000 0.535 278 R N 3.770 124.366 120.500 0.160 0.000 2.707 278 R HA 0.367 4.710 4.340 0.005 0.000 0.272 278 R C -2.549 173.825 176.300 0.123 0.000 1.011 278 R CA -2.056 54.109 56.100 0.108 0.000 0.893 278 R CB 2.209 32.527 30.300 0.031 0.000 1.233 278 R HN 0.098 nan 8.270 nan 0.000 0.464 279 P HA 0.222 nan 4.420 nan 0.000 0.272 279 P C -0.620 176.740 177.300 0.099 0.000 1.230 279 P CA -0.141 63.035 63.100 0.126 0.000 0.788 279 P CB 1.027 32.804 31.700 0.127 0.000 0.949 280 G N -0.961 107.905 108.800 0.111 0.000 2.733 280 G HA2 0.612 4.575 3.960 0.005 0.000 0.297 280 G HA3 0.612 4.575 3.960 0.005 0.000 0.297 280 G C -0.750 174.219 174.900 0.115 0.000 1.452 280 G CA -0.030 45.128 45.100 0.096 0.000 0.940 280 G HN 0.812 nan 8.290 nan 0.000 0.547 281 G N -0.159 108.717 108.800 0.126 0.000 2.247 281 G HA2 0.136 4.099 3.960 0.005 0.000 0.229 281 G HA3 0.136 4.099 3.960 0.005 0.000 0.229 281 G C 0.119 175.153 174.900 0.223 0.000 1.345 281 G CA 0.352 45.549 45.100 0.162 0.000 1.100 281 G HN 1.042 nan 8.290 nan 0.000 0.473 282 W N 0.125 121.376 121.300 -0.081 0.000 4.252 282 W HA 0.325 4.988 4.660 0.004 0.000 0.192 282 W C 0.461 176.690 176.519 -0.483 0.000 2.591 282 W CA 0.463 57.644 57.345 -0.273 0.000 2.174 282 W CB 0.165 29.504 29.460 -0.201 0.000 1.743 282 W HN 0.471 nan 8.180 nan 0.000 0.516 283 Q N 2.567 122.273 119.800 -0.157 0.000 2.641 283 Q HA -0.013 4.331 4.340 0.005 0.000 0.225 283 Q C 0.759 176.798 176.000 0.065 0.000 1.309 283 Q CA 0.289 56.056 55.803 -0.060 0.000 0.935 283 Q CB 0.762 29.566 28.738 0.109 0.000 1.557 283 Q HN 0.363 nan 8.270 nan 0.000 0.563 284 Q N 0.220 120.056 119.800 0.060 0.000 2.389 284 Q HA 0.058 4.401 4.340 0.005 0.000 0.204 284 Q C 0.158 176.246 176.000 0.147 0.000 0.944 284 Q CA 0.374 56.246 55.803 0.114 0.000 0.908 284 Q CB 0.868 29.674 28.738 0.115 0.000 1.002 284 Q HN 0.303 nan 8.270 nan 0.000 0.493 285 V N -0.169 119.838 119.914 0.154 0.000 2.709 285 V HA 0.788 4.911 4.120 0.005 0.000 0.308 285 V C -1.696 174.529 176.094 0.219 0.000 1.062 285 V CA -0.699 61.711 62.300 0.184 0.000 0.901 285 V CB 1.779 33.693 31.823 0.151 0.000 1.003 285 V HN 0.060 nan 8.190 nan 0.000 0.425 286 A N 5.299 128.290 122.820 0.285 0.000 2.413 286 A HA 0.894 5.217 4.320 0.005 0.000 0.307 286 A C -1.916 175.945 177.584 0.462 0.000 1.087 286 A CA -0.579 51.646 52.037 0.313 0.000 0.750 286 A CB 1.731 20.849 19.000 0.196 0.000 1.296 286 A HN 1.332 nan 8.150 nan 0.000 0.423 287 Y N 1.576 122.032 120.300 0.259 0.000 2.421 287 Y HA 0.480 5.034 4.550 0.006 0.000 0.339 287 Y C -0.811 175.247 175.900 0.263 0.000 0.996 287 Y CA -0.592 57.664 58.100 0.261 0.000 1.046 287 Y CB 1.472 40.010 38.460 0.130 0.000 1.226 287 Y HN 0.796 nan 8.280 nan 0.000 0.445 288 H N 7.386 126.177 119.070 -0.466 0.000 2.581 288 H HA 0.330 4.888 4.556 0.004 0.000 0.308 288 H C 0.807 175.696 175.328 -0.731 0.000 1.040 288 H CA -0.045 55.779 56.048 -0.374 0.000 1.231 288 H CB 1.167 30.928 29.762 -0.002 0.000 1.396 288 H HN 1.030 nan 8.280 nan 0.000 0.467 289 R N 3.344 123.482 120.500 -0.603 0.000 2.088 289 R HA -0.163 4.180 4.340 0.005 0.000 0.232 289 R C 1.861 178.100 176.300 -0.103 0.000 1.136 289 R CA 1.901 57.836 56.100 -0.276 0.000 0.926 289 R CB -0.254 29.979 30.300 -0.111 0.000 0.837 289 R HN 0.654 nan 8.270 nan 0.000 0.429 290 A N 0.762 123.548 122.820 -0.057 0.000 1.933 290 A HA -0.108 4.215 4.320 0.005 0.000 0.218 290 A C 2.203 179.871 177.584 0.139 0.000 1.175 290 A CA 1.213 53.297 52.037 0.079 0.000 0.628 290 A CB -0.423 18.642 19.000 0.108 0.000 0.814 290 A HN 0.386 nan 8.150 nan 0.000 0.444 291 L N -1.418 119.985 121.223 0.299 0.000 2.418 291 L HA -0.027 4.316 4.340 0.005 0.000 0.218 291 L C 0.380 177.258 176.870 0.013 0.000 1.125 291 L CA 0.487 55.374 54.840 0.079 0.000 0.835 291 L CB -0.338 41.644 42.059 -0.128 0.000 0.953 291 L HN 0.354 nan 8.230 nan 0.000 0.454 292 D N 1.340 121.725 120.400 -0.025 0.000 2.737 292 D HA -0.225 4.418 4.640 0.005 0.000 0.238 292 D C 0.184 176.481 176.300 -0.004 0.000 1.157 292 D CA 0.728 54.728 54.000 0.000 0.000 0.694 292 D CB -0.355 40.496 40.800 0.084 0.000 1.021 292 D HN 0.258 nan 8.370 nan 0.000 0.420 293 R N 0.631 121.062 120.500 -0.115 0.000 2.575 293 R HA 0.662 5.005 4.340 0.005 0.000 0.293 293 R C -0.476 175.761 176.300 -0.105 0.000 0.983 293 R CA -0.817 55.196 56.100 -0.144 0.000 0.887 293 R CB 1.072 31.236 30.300 -0.226 0.000 1.184 293 R HN 0.124 nan 8.270 nan 0.000 0.445 294 I N 4.009 124.500 120.570 -0.132 0.000 2.412 294 I HA 0.333 4.506 4.170 0.005 0.000 0.296 294 I C -1.073 174.903 176.117 -0.235 0.000 0.987 294 I CA -0.770 60.541 61.300 0.019 0.000 1.180 294 I CB 1.327 39.385 38.000 0.096 0.000 1.340 294 I HN 0.533 nan 8.210 nan 0.000 0.455 295 Y N 6.380 126.744 120.300 0.107 0.000 2.350 295 Y HA 0.620 5.173 4.550 0.006 0.000 0.338 295 Y C -0.590 175.368 175.900 0.096 0.000 0.961 295 Y CA -0.866 57.285 58.100 0.085 0.000 1.100 295 Y CB 1.695 40.221 38.460 0.109 0.000 1.179 295 Y HN 0.333 nan 8.280 nan 0.000 0.454 296 L N 4.115 125.449 121.223 0.186 0.000 2.381 296 L HA 0.566 4.909 4.340 0.005 0.000 0.274 296 L C -1.370 175.601 176.870 0.169 0.000 0.988 296 L CA -0.586 54.351 54.840 0.161 0.000 0.824 296 L CB 1.444 43.569 42.059 0.111 0.000 1.263 296 L HN 0.668 nan 8.230 nan 0.000 0.410 297 L N 5.966 127.295 121.223 0.177 0.000 2.418 297 L HA 0.497 4.840 4.340 0.005 0.000 0.274 297 L C -0.429 176.561 176.870 0.200 0.000 1.135 297 L CA -0.180 54.773 54.840 0.188 0.000 0.870 297 L CB 0.876 43.035 42.059 0.166 0.000 1.154 297 L HN 0.628 nan 8.230 nan 0.000 0.462 298 V N 0.535 120.606 119.914 0.262 0.000 3.049 298 V HA 0.769 4.892 4.120 0.005 0.000 0.309 298 V C -1.161 175.156 176.094 0.371 0.000 1.148 298 V CA -0.708 61.768 62.300 0.294 0.000 0.990 298 V CB 2.401 34.409 31.823 0.307 0.000 1.039 298 V HN 0.692 nan 8.190 nan 0.000 0.430 299 D N 0.452 120.985 120.400 0.222 0.000 2.692 299 D HA 0.289 4.932 4.640 0.005 0.000 0.290 299 D C -1.302 174.702 176.300 -0.495 0.000 1.281 299 D CA -0.475 53.460 54.000 -0.108 0.000 0.804 299 D CB 2.418 43.234 40.800 0.025 0.000 1.331 299 D HN 0.811 nan 8.370 nan 0.000 0.432 300 Q N 0.953 120.182 119.800 -0.952 0.000 2.296 300 Q HA 0.462 4.805 4.340 0.005 0.000 0.262 300 Q C -0.252 175.547 176.000 -0.335 0.000 0.981 300 Q CA 0.137 55.484 55.803 -0.760 0.000 0.905 300 Q CB 1.126 29.352 28.738 -0.853 0.000 1.186 300 Q HN 0.283 nan 8.270 nan 0.000 0.399 301 R N 0.184 120.557 120.500 -0.213 0.000 2.664 301 R HA 0.334 4.677 4.340 0.005 0.000 0.266 301 R C -1.656 174.600 176.300 -0.072 0.000 1.046 301 R CA -1.040 54.996 56.100 -0.107 0.000 0.885 301 R CB 0.733 30.995 30.300 -0.065 0.000 1.254 301 R HN 0.468 nan 8.270 nan 0.000 0.465 302 D N 0.652 121.032 120.400 -0.035 0.000 2.382 302 D HA -0.055 4.588 4.640 0.005 0.000 0.240 302 D C 1.015 177.292 176.300 -0.038 0.000 1.146 302 D CA 0.017 54.009 54.000 -0.013 0.000 0.897 302 D CB 1.151 41.975 40.800 0.041 0.000 1.197 302 D HN 0.656 nan 8.370 nan 0.000 0.432 303 E N 1.495 121.625 120.200 -0.117 0.000 2.209 303 E HA -0.197 4.156 4.350 0.005 0.000 0.196 303 E C 0.560 176.934 176.600 -0.378 0.000 0.993 303 E CA 0.888 57.095 56.400 -0.321 0.000 0.819 303 E CB -0.260 29.122 29.700 -0.530 0.000 0.745 303 E HN 0.653 nan 8.360 nan 0.000 0.477 304 W N 0.678 122.052 121.300 0.123 0.000 3.194 304 W HA 0.294 4.957 4.660 0.005 0.000 0.408 304 W C 0.484 177.063 176.519 0.099 0.000 1.072 304 W CA -0.980 56.484 57.345 0.198 0.000 1.953 304 W CB 0.788 30.334 29.460 0.144 0.000 1.091 304 W HN -0.194 nan 8.180 nan 0.000 0.699 305 R N 1.085 121.689 120.500 0.173 0.000 3.039 305 R HA 0.075 4.418 4.340 0.005 0.000 0.336 305 R C 1.307 177.598 176.300 -0.016 0.000 1.258 305 R CA 0.013 56.136 56.100 0.038 0.000 1.125 305 R CB -1.099 29.220 30.300 0.032 0.000 1.427 305 R HN 0.506 nan 8.270 nan 0.000 0.588 306 H N -0.935 118.108 119.070 -0.044 0.000 2.559 306 H HA 0.123 4.682 4.556 0.005 0.000 0.273 306 H C 0.266 175.583 175.328 -0.018 0.000 1.000 306 H CA 0.399 56.370 56.048 -0.129 0.000 1.195 306 H CB 0.369 29.872 29.762 -0.432 0.000 1.368 306 H HN 0.069 nan 8.280 nan 0.000 0.592 307 K N 1.543 121.852 120.400 -0.151 0.000 2.373 307 K HA 0.086 4.409 4.320 0.005 0.000 0.202 307 K C 0.390 177.030 176.600 0.067 0.000 1.025 307 K CA 0.208 56.514 56.287 0.031 0.000 1.115 307 K CB 0.904 33.440 32.500 0.059 0.000 0.858 307 K HN 0.316 nan 8.250 nan 0.000 0.525 308 T N -0.897 113.674 114.554 0.030 0.000 2.849 308 T HA 0.481 4.834 4.350 0.005 0.000 0.284 308 T C 0.565 175.304 174.700 0.065 0.000 1.004 308 T CA -0.940 61.184 62.100 0.039 0.000 1.021 308 T CB 1.497 70.378 68.868 0.021 0.000 1.013 308 T HN 0.098 nan 8.240 nan 0.000 0.527 309 A N 1.638 124.496 122.820 0.063 0.000 2.466 309 A HA 0.527 4.850 4.320 0.005 0.000 0.238 309 A C 0.506 178.138 177.584 0.081 0.000 1.074 309 A CA -0.526 51.557 52.037 0.077 0.000 0.774 309 A CB -0.212 18.829 19.000 0.070 0.000 1.015 309 A HN 0.834 nan 8.150 nan 0.000 0.498 310 S N -0.341 115.422 115.700 0.105 0.000 2.536 310 S HA 0.491 4.964 4.470 0.005 0.000 0.298 310 S C 0.525 175.200 174.600 0.126 0.000 1.083 310 S CA -0.684 57.601 58.200 0.141 0.000 0.995 310 S CB 1.749 65.056 63.200 0.180 0.000 1.058 310 S HN 0.642 nan 8.310 nan 0.000 0.488 311 R N 0.408 120.993 120.500 0.141 0.000 2.362 311 R HA 0.318 4.661 4.340 0.005 0.000 0.227 311 R C -0.963 175.160 176.300 -0.295 0.000 0.905 311 R CA 0.417 56.446 56.100 -0.118 0.000 1.067 311 R CB 0.195 30.313 30.300 -0.304 0.000 1.078 311 R HN 0.420 nan 8.270 nan 0.000 0.516 312 F N -0.993 119.046 119.950 0.148 0.000 2.599 312 F HA 0.452 4.982 4.527 0.005 0.000 0.311 312 F C -0.329 175.569 175.800 0.163 0.000 1.076 312 F CA -1.306 56.805 58.000 0.184 0.000 0.937 312 F CB 1.663 40.836 39.000 0.289 0.000 1.282 312 F HN -0.438 nan 8.300 nan 0.000 0.460 313 V N 2.667 122.786 119.914 0.342 0.000 2.540 313 V HA 0.674 4.797 4.120 0.005 0.000 0.302 313 V C -0.665 175.478 176.094 0.081 0.000 1.035 313 V CA -0.982 61.458 62.300 0.233 0.000 0.873 313 V CB 1.857 33.846 31.823 0.277 0.000 0.992 313 V HN 0.656 nan 8.190 nan 0.000 0.428 314 V N 2.973 122.901 119.914 0.022 0.000 2.612 314 V HA 0.890 5.013 4.120 0.005 0.000 0.301 314 V C -0.467 175.537 176.094 -0.149 0.000 1.046 314 V CA -0.602 61.624 62.300 -0.123 0.000 0.946 314 V CB 1.738 33.488 31.823 -0.122 0.000 1.003 314 V HN 0.534 nan 8.190 nan 0.000 0.459 315 V N 5.257 125.002 119.914 -0.281 0.000 2.588 315 V HA 0.751 4.874 4.120 0.005 0.000 0.304 315 V C -0.358 175.554 176.094 -0.304 0.000 1.042 315 V CA -0.398 61.678 62.300 -0.373 0.000 0.877 315 V CB 1.330 32.889 31.823 -0.439 0.000 0.996 315 V HN 1.130 nan 8.190 nan 0.000 0.425 316 L N 0.162 121.210 121.223 -0.291 0.000 2.465 316 L HA 0.759 5.103 4.340 0.005 0.000 0.257 316 L C -0.756 176.020 176.870 -0.158 0.000 0.988 316 L CA -0.716 54.011 54.840 -0.188 0.000 0.827 316 L CB 2.079 44.059 42.059 -0.132 0.000 1.397 316 L HN 0.404 nan 8.230 nan 0.000 0.410 317 D N 1.307 121.642 120.400 -0.109 0.000 2.417 317 D HA 0.270 4.913 4.640 0.005 0.000 0.250 317 D C 0.984 177.267 176.300 -0.029 0.000 1.166 317 D CA 0.811 54.771 54.000 -0.068 0.000 0.881 317 D CB 2.191 42.959 40.800 -0.053 0.000 1.164 317 D HN 0.810 nan 8.370 nan 0.000 0.467 318 A N 4.768 127.598 122.820 0.017 0.000 2.015 318 A HA -0.175 4.148 4.320 0.005 0.000 0.219 318 A C 1.979 179.581 177.584 0.030 0.000 1.163 318 A CA 1.321 53.394 52.037 0.059 0.000 0.646 318 A CB 0.028 19.136 19.000 0.181 0.000 0.806 318 A HN 0.509 nan 8.150 nan 0.000 0.448 319 K N -0.650 119.762 120.400 0.020 0.000 2.005 319 K HA -0.050 4.273 4.320 0.005 0.000 0.206 319 K C 2.446 179.042 176.600 -0.005 0.000 1.044 319 K CA 1.919 58.211 56.287 0.008 0.000 0.942 319 K CB -0.506 31.998 32.500 0.007 0.000 0.727 319 K HN 0.613 nan 8.250 nan 0.000 0.439 320 T N -3.054 111.492 114.554 -0.014 0.000 2.809 320 T HA 0.079 4.432 4.350 0.005 0.000 0.260 320 T C 1.627 176.310 174.700 -0.028 0.000 1.039 320 T CA 1.178 63.264 62.100 -0.022 0.000 1.141 320 T CB -0.198 68.653 68.868 -0.028 0.000 0.869 320 T HN 0.360 nan 8.240 nan 0.000 0.437 321 G N 1.450 110.229 108.800 -0.035 0.000 2.159 321 G HA2 -0.232 3.731 3.960 0.005 0.000 0.227 321 G HA3 -0.232 3.731 3.960 0.005 0.000 0.227 321 G C -0.132 174.732 174.900 -0.059 0.000 0.986 321 G CA 0.319 45.392 45.100 -0.044 0.000 0.651 321 G HN 1.044 nan 8.290 nan 0.000 0.523 322 E N 0.523 120.687 120.200 -0.061 0.000 2.383 322 E HA 0.413 4.766 4.350 0.005 0.000 0.264 322 E C 0.504 177.048 176.600 -0.093 0.000 1.050 322 E CA -0.734 55.623 56.400 -0.071 0.000 0.896 322 E CB 0.495 30.158 29.700 -0.063 0.000 0.982 322 E HN 0.364 nan 8.360 nan 0.000 0.424 323 R N 4.025 124.462 120.500 -0.106 0.000 2.347 323 R HA 0.102 4.445 4.340 0.005 0.000 0.304 323 R C 0.577 176.796 176.300 -0.134 0.000 1.072 323 R CA -0.050 55.969 56.100 -0.134 0.000 0.980 323 R CB 0.376 30.587 30.300 -0.147 0.000 0.986 323 R HN 0.700 nan 8.270 nan 0.000 0.448 324 L N 3.314 124.440 121.223 -0.161 0.000 2.513 324 L HA 0.390 4.733 4.340 0.005 0.000 0.222 324 L C 0.376 177.143 176.870 -0.172 0.000 1.096 324 L CA 0.103 54.855 54.840 -0.146 0.000 0.857 324 L CB 0.400 42.371 42.059 -0.146 0.000 1.026 324 L HN 0.742 nan 8.230 nan 0.000 0.469 325 A N 0.166 122.830 122.820 -0.261 0.000 2.569 325 A HA 0.518 4.841 4.320 0.005 0.000 0.292 325 A C -1.548 175.754 177.584 -0.469 0.000 1.032 325 A CA -0.644 51.173 52.037 -0.367 0.000 0.669 325 A CB 1.262 19.951 19.000 -0.519 0.000 1.290 325 A HN -0.062 nan 8.150 nan 0.000 0.422 326 K N 1.253 121.405 120.400 -0.413 0.000 2.541 326 K HA 0.658 4.981 4.320 0.005 0.000 0.250 326 K C -1.945 174.591 176.600 -0.106 0.000 0.950 326 K CA -0.421 55.697 56.287 -0.281 0.000 0.805 326 K CB 0.831 33.234 32.500 -0.162 0.000 1.166 326 K HN 0.464 nan 8.250 nan 0.000 0.430 327 F N 2.000 122.033 119.950 0.137 0.000 2.450 327 F HA 0.332 4.862 4.527 0.006 0.000 0.332 327 F C 0.315 176.204 175.800 0.147 0.000 1.093 327 F CA -0.957 57.114 58.000 0.118 0.000 1.003 327 F CB 1.511 40.553 39.000 0.070 0.000 1.151 327 F HN 0.388 nan 8.300 nan 0.000 0.474 328 E N 3.680 124.020 120.200 0.233 0.000 2.044 328 E HA 0.170 4.523 4.350 0.005 0.000 0.282 328 E C 0.475 176.990 176.600 -0.142 0.000 1.031 328 E CA -0.286 56.029 56.400 -0.141 0.000 0.824 328 E CB 0.885 30.512 29.700 -0.121 0.000 1.076 328 E HN 0.501 nan 8.360 nan 0.000 0.395 329 M N 1.193 120.665 119.600 -0.213 0.000 2.319 329 M HA -0.007 4.476 4.480 0.005 0.000 0.265 329 M C 1.566 177.775 176.300 -0.150 0.000 1.068 329 M CA 1.143 56.375 55.300 -0.112 0.000 1.118 329 M CB -0.931 31.601 32.600 -0.114 0.000 1.395 329 M HN 0.920 nan 8.290 nan 0.000 0.435 330 G N 0.361 108.974 108.800 -0.312 0.000 2.184 330 G HA2 -0.258 3.705 3.960 0.005 0.000 0.264 330 G HA3 -0.258 3.705 3.960 0.005 0.000 0.264 330 G C -0.013 174.401 174.900 -0.810 0.000 0.975 330 G CA 0.824 45.642 45.100 -0.470 0.000 0.642 330 G HN 0.567 nan 8.290 nan 0.000 0.536 331 H N -0.869 118.045 119.070 -0.260 0.000 2.977 331 H HA 0.553 5.112 4.556 0.005 0.000 0.350 331 H C -0.741 174.515 175.328 -0.120 0.000 1.238 331 H CA -0.965 54.933 56.048 -0.250 0.000 1.124 331 H CB 0.948 30.383 29.762 -0.544 0.000 1.866 331 H HN 0.068 nan 8.280 nan 0.000 0.550 332 E N 2.041 122.298 120.200 0.094 0.000 2.003 332 E HA 0.112 4.465 4.350 0.005 0.000 0.279 332 E C -0.265 176.404 176.600 0.114 0.000 1.132 332 E CA -0.053 56.393 56.400 0.077 0.000 0.888 332 E CB 0.514 30.256 29.700 0.070 0.000 1.056 332 E HN 0.256 nan 8.360 nan 0.000 0.399 333 I N 2.973 123.604 120.570 0.101 0.000 2.336 333 I HA 0.110 4.283 4.170 0.005 0.000 0.292 333 I C 1.080 177.267 176.117 0.117 0.000 0.991 333 I CA -0.246 61.128 61.300 0.124 0.000 1.227 333 I CB 1.211 39.278 38.000 0.112 0.000 1.366 333 I HN 0.373 nan 8.210 nan 0.000 0.466 334 D N 3.038 123.507 120.400 0.115 0.000 2.379 334 D HA 0.073 4.716 4.640 0.005 0.000 0.218 334 D C 0.101 176.495 176.300 0.157 0.000 1.006 334 D CA 0.734 54.809 54.000 0.124 0.000 0.893 334 D CB 1.027 41.878 40.800 0.085 0.000 1.019 334 D HN 0.381 nan 8.370 nan 0.000 0.503 335 S N 0.139 115.926 115.700 0.145 0.000 2.540 335 S HA 0.565 5.038 4.470 0.005 0.000 0.275 335 S C -0.383 174.305 174.600 0.146 0.000 1.123 335 S CA -0.781 57.512 58.200 0.156 0.000 0.907 335 S CB 2.391 65.697 63.200 0.176 0.000 1.081 335 S HN 0.167 nan 8.310 nan 0.000 0.476 336 I N 0.360 121.020 120.570 0.150 0.000 2.892 336 I HA 0.810 4.983 4.170 0.005 0.000 0.306 336 I C -0.751 175.464 176.117 0.163 0.000 1.078 336 I CA -0.626 60.764 61.300 0.150 0.000 1.032 336 I CB 2.301 40.382 38.000 0.135 0.000 1.229 336 I HN 0.502 nan 8.210 nan 0.000 0.435 337 N N 1.399 120.204 118.700 0.174 0.000 3.106 337 N HA 0.720 5.463 4.740 0.005 0.000 0.253 337 N C -1.767 173.835 175.510 0.154 0.000 1.506 337 N CA -0.255 52.904 53.050 0.182 0.000 0.876 337 N CB 2.623 41.238 38.487 0.213 0.000 1.452 337 N HN 0.789 nan 8.380 nan 0.000 0.542 338 V N -1.248 118.744 119.914 0.130 0.000 3.007 338 V HA 0.769 4.892 4.120 0.005 0.000 0.311 338 V C 0.175 176.371 176.094 0.169 0.000 1.120 338 V CA -0.847 61.464 62.300 0.018 0.000 0.980 338 V CB 1.086 32.805 31.823 -0.173 0.000 1.033 338 V HN 0.759 nan 8.190 nan 0.000 0.429 339 S N 2.200 117.983 115.700 0.139 0.000 2.585 339 S HA 0.347 4.821 4.470 0.005 0.000 0.273 339 S C 0.295 174.948 174.600 0.089 0.000 1.339 339 S CA -0.446 57.864 58.200 0.184 0.000 1.028 339 S CB 1.207 64.505 63.200 0.164 0.000 0.906 339 S HN 0.828 nan 8.310 nan 0.000 0.528 340 Q N 0.887 120.692 119.800 0.008 0.000 2.247 340 Q HA 0.140 4.483 4.340 0.005 0.000 0.204 340 Q C -0.107 175.836 176.000 -0.096 0.000 0.872 340 Q CA -0.010 55.675 55.803 -0.197 0.000 0.951 340 Q CB -0.147 28.491 28.738 -0.167 0.000 1.099 340 Q HN 0.896 nan 8.270 nan 0.000 0.501 341 D N 0.049 120.484 120.400 0.059 0.000 2.433 341 D HA 0.096 4.739 4.640 0.005 0.000 0.255 341 D C 0.005 176.417 176.300 0.186 0.000 1.226 341 D CA -0.379 53.676 54.000 0.092 0.000 1.015 341 D CB 0.859 41.699 40.800 0.065 0.000 1.091 341 D HN -0.149 nan 8.370 nan 0.000 0.527 342 E N -0.927 119.341 120.200 0.114 0.000 2.374 342 E HA 0.153 4.506 4.350 0.005 0.000 0.260 342 E C -0.360 176.265 176.600 0.042 0.000 1.101 342 E CA -0.579 55.870 56.400 0.082 0.000 0.907 342 E CB 0.476 30.206 29.700 0.050 0.000 1.014 342 E HN 0.298 nan 8.360 nan 0.000 0.427 343 K N 0.249 120.652 120.400 0.005 0.000 3.278 343 K HA -0.149 4.174 4.320 0.005 0.000 0.270 343 K C -2.363 174.226 176.600 -0.019 0.000 0.955 343 K CA -0.041 56.237 56.287 -0.015 0.000 0.723 343 K CB -1.432 31.062 32.500 -0.010 0.000 1.382 343 K HN 0.422 nan 8.250 nan 0.000 0.461 344 P HA -0.036 nan 4.420 nan 0.000 0.269 344 P C 0.132 177.369 177.300 -0.105 0.000 1.217 344 P CA 0.138 63.231 63.100 -0.012 0.000 0.783 344 P CB 0.616 32.342 31.700 0.043 0.000 0.898 345 L N 1.501 122.610 121.223 -0.190 0.000 2.350 345 L HA 0.299 4.642 4.340 0.005 0.000 0.275 345 L C 0.705 177.291 176.870 -0.473 0.000 1.099 345 L CA -0.946 53.670 54.840 -0.373 0.000 0.808 345 L CB 0.525 42.215 42.059 -0.615 0.000 1.149 345 L HN 0.285 nan 8.230 nan 0.000 0.442 346 L N 3.494 124.496 121.223 -0.368 0.000 2.265 346 L HA 0.387 4.731 4.340 0.005 0.000 0.289 346 L C -1.032 175.688 176.870 -0.250 0.000 1.033 346 L CA 0.118 54.774 54.840 -0.308 0.000 0.814 346 L CB 0.442 42.398 42.059 -0.173 0.000 1.203 346 L HN 0.214 nan 8.230 nan 0.000 0.423 347 Y N 4.350 124.653 120.300 0.006 0.000 2.327 347 Y HA 0.653 5.205 4.550 0.002 0.000 0.336 347 Y C 0.443 176.375 175.900 0.053 0.000 1.035 347 Y CA -0.446 57.682 58.100 0.048 0.000 1.165 347 Y CB 1.594 40.074 38.460 0.033 0.000 1.181 347 Y HN 0.740 nan 8.280 nan 0.000 0.494 348 A N 4.868 127.840 122.820 0.253 0.000 2.466 348 A HA 0.556 4.879 4.320 0.005 0.000 0.291 348 A C -1.633 176.089 177.584 0.229 0.000 1.234 348 A CA -0.598 51.553 52.037 0.189 0.000 0.752 348 A CB 0.247 19.298 19.000 0.085 0.000 1.153 348 A HN 0.672 nan 8.150 nan 0.000 0.458 349 L N 2.808 124.124 121.223 0.155 0.000 2.275 349 L HA 0.668 5.011 4.340 0.005 0.000 0.288 349 L C 0.271 177.197 176.870 0.094 0.000 1.046 349 L CA 0.217 55.106 54.840 0.082 0.000 0.805 349 L CB 1.671 43.754 42.059 0.039 0.000 1.193 349 L HN 0.480 nan 8.230 nan 0.000 0.426 350 S N 2.671 118.418 115.700 0.079 0.000 2.420 350 S HA 0.307 4.780 4.470 0.005 0.000 0.313 350 S C 0.978 175.577 174.600 -0.001 0.000 1.079 350 S CA -0.288 57.969 58.200 0.095 0.000 1.104 350 S CB 0.820 64.154 63.200 0.223 0.000 0.969 350 S HN 0.858 nan 8.310 nan 0.000 0.471 351 T N 4.585 119.128 114.554 -0.017 0.000 2.746 351 T HA -0.021 4.333 4.350 0.005 0.000 0.267 351 T C 2.017 176.703 174.700 -0.022 0.000 1.039 351 T CA 1.572 63.630 62.100 -0.069 0.000 1.142 351 T CB -0.678 68.128 68.868 -0.104 0.000 0.866 351 T HN 0.768 nan 8.240 nan 0.000 0.444 352 G N 1.560 110.372 108.800 0.020 0.000 2.404 352 G HA2 -0.182 3.781 3.960 0.005 0.000 0.215 352 G HA3 -0.182 3.781 3.960 0.005 0.000 0.215 352 G C 1.187 176.102 174.900 0.026 0.000 1.174 352 G CA 0.751 45.874 45.100 0.037 0.000 0.780 352 G HN 0.379 nan 8.290 nan 0.000 0.537 353 D N 0.547 120.965 120.400 0.030 0.000 2.363 353 D HA 0.061 4.704 4.640 0.005 0.000 0.220 353 D C 0.745 176.996 176.300 -0.081 0.000 0.994 353 D CA 0.254 54.258 54.000 0.008 0.000 0.890 353 D CB -0.007 40.837 40.800 0.074 0.000 0.906 353 D HN 0.212 nan 8.370 nan 0.000 0.530 354 K N -0.324 120.014 120.400 -0.103 0.000 3.071 354 K HA -0.151 4.172 4.320 0.005 0.000 0.262 354 K C -0.658 175.777 176.600 -0.274 0.000 0.977 354 K CA 0.648 56.825 56.287 -0.183 0.000 0.721 354 K CB -2.170 30.224 32.500 -0.177 0.000 1.293 354 K HN 0.031 nan 8.250 nan 0.000 0.475 355 T N 0.299 114.672 114.554 -0.303 0.000 2.971 355 T HA 0.476 4.829 4.350 0.005 0.000 0.304 355 T C -1.160 173.204 174.700 -0.559 0.000 1.038 355 T CA -0.872 60.931 62.100 -0.495 0.000 1.007 355 T CB 1.494 69.941 68.868 -0.701 0.000 1.055 355 T HN 0.199 nan 8.240 nan 0.000 0.451 356 L N 4.410 125.342 121.223 -0.486 0.000 2.260 356 L HA 0.541 4.884 4.340 0.005 0.000 0.289 356 L C -1.452 175.193 176.870 -0.375 0.000 1.057 356 L CA -0.302 54.353 54.840 -0.307 0.000 0.811 356 L CB -0.195 41.762 42.059 -0.171 0.000 1.184 356 L HN 0.564 nan 8.230 nan 0.000 0.429 357 Y N 5.589 125.908 120.300 0.032 0.000 2.323 357 Y HA 0.542 5.095 4.550 0.005 0.000 0.331 357 Y C 0.073 176.097 175.900 0.206 0.000 1.092 357 Y CA -0.449 57.693 58.100 0.070 0.000 1.150 357 Y CB 1.108 39.653 38.460 0.141 0.000 1.200 357 Y HN 0.410 nan 8.280 nan 0.000 0.472 358 I N 4.429 125.128 120.570 0.215 0.000 2.382 358 I HA 0.288 4.461 4.170 0.005 0.000 0.286 358 I C -0.511 175.599 176.117 -0.011 0.000 1.002 358 I CA -0.413 60.969 61.300 0.138 0.000 1.135 358 I CB 0.787 38.839 38.000 0.086 0.000 1.288 358 I HN 0.619 nan 8.210 nan 0.000 0.448 359 H N 3.317 122.323 119.070 -0.107 0.000 2.569 359 H HA 0.201 4.760 4.556 0.005 0.000 0.357 359 H C -1.042 174.167 175.328 -0.200 0.000 1.153 359 H CA -0.882 55.081 56.048 -0.143 0.000 1.193 359 H CB 2.580 32.251 29.762 -0.152 0.000 1.602 359 H HN 0.499 nan 8.280 nan 0.000 0.523 360 D N 1.162 121.508 120.400 -0.091 0.000 2.382 360 D HA 0.076 4.719 4.640 0.005 0.000 0.259 360 D C 0.857 177.076 176.300 -0.135 0.000 1.224 360 D CA 0.014 53.944 54.000 -0.116 0.000 0.894 360 D CB 0.842 41.574 40.800 -0.114 0.000 1.127 360 D HN 0.611 nan 8.370 nan 0.000 0.487 361 A N 3.922 126.689 122.820 -0.089 0.000 2.172 361 A HA -0.101 4.222 4.320 0.005 0.000 0.216 361 A C 1.838 179.522 177.584 0.166 0.000 1.154 361 A CA 0.841 52.887 52.037 0.015 0.000 0.701 361 A CB -0.262 18.718 19.000 -0.033 0.000 0.789 361 A HN 0.757 nan 8.150 nan 0.000 0.465 362 E N -0.382 119.856 120.200 0.064 0.000 2.132 362 E HA -0.072 4.281 4.350 0.005 0.000 0.193 362 E C 2.103 178.803 176.600 0.168 0.000 0.951 362 E CA 0.906 57.394 56.400 0.147 0.000 0.843 362 E CB 0.139 29.880 29.700 0.067 0.000 0.807 362 E HN 0.685 nan 8.360 nan 0.000 0.467 363 S N -1.163 114.522 115.700 -0.026 0.000 2.528 363 S HA 0.137 4.610 4.470 0.005 0.000 0.219 363 S C 1.584 175.917 174.600 -0.444 0.000 0.985 363 S CA 0.707 58.868 58.200 -0.065 0.000 0.914 363 S CB 0.615 63.776 63.200 -0.065 0.000 0.776 363 S HN 0.389 nan 8.310 nan 0.000 0.526 364 G N 1.650 109.863 108.800 -0.980 0.000 2.168 364 G HA2 -0.339 3.624 3.960 0.005 0.000 0.263 364 G HA3 -0.339 3.624 3.960 0.005 0.000 0.263 364 G C -0.134 174.492 174.900 -0.457 0.000 0.977 364 G CA 0.505 44.680 45.100 -1.541 0.000 0.659 364 G HN 0.902 nan 8.290 nan 0.000 0.533 365 E N 0.788 120.826 120.200 -0.269 0.000 2.354 365 E HA 0.369 4.722 4.350 0.005 0.000 0.269 365 E C 0.130 176.591 176.600 -0.230 0.000 1.036 365 E CA -0.418 55.888 56.400 -0.157 0.000 0.876 365 E CB 0.520 30.145 29.700 -0.126 0.000 1.009 365 E HN 0.417 nan 8.360 nan 0.000 0.416 366 E N 4.077 124.065 120.200 -0.352 0.000 2.290 366 E HA 0.048 4.402 4.350 0.005 0.000 0.277 366 E C 0.264 176.687 176.600 -0.294 0.000 1.035 366 E CA -0.157 55.870 56.400 -0.622 0.000 0.873 366 E CB 0.701 30.084 29.700 -0.529 0.000 1.029 366 E HN 0.665 nan 8.360 nan 0.000 0.419 367 L N 4.642 125.717 121.223 -0.247 0.000 2.425 367 L HA 0.247 4.590 4.340 0.005 0.000 0.215 367 L C 1.003 177.821 176.870 -0.086 0.000 1.065 367 L CA 0.147 54.908 54.840 -0.131 0.000 0.842 367 L CB 0.031 42.027 42.059 -0.106 0.000 1.033 367 L HN 0.593 nan 8.230 nan 0.000 0.474 368 R N -0.876 119.578 120.500 -0.077 0.000 2.780 368 R HA 0.543 4.886 4.340 0.005 0.000 0.280 368 R C -1.490 174.794 176.300 -0.026 0.000 1.016 368 R CA -0.423 55.652 56.100 -0.042 0.000 0.854 368 R CB 1.218 31.495 30.300 -0.038 0.000 1.293 368 R HN -0.082 nan 8.270 nan 0.000 0.483 369 S N -0.464 115.206 115.700 -0.051 0.000 2.588 369 S HA 0.657 5.130 4.470 0.005 0.000 0.269 369 S C -1.338 173.160 174.600 -0.169 0.000 1.157 369 S CA -0.745 57.378 58.200 -0.128 0.000 0.824 369 S CB 2.135 65.225 63.200 -0.183 0.000 1.126 369 S HN 0.509 nan 8.310 nan 0.000 0.464 370 V N 3.203 122.967 119.914 -0.250 0.000 2.419 370 V HA 0.496 4.619 4.120 0.005 0.000 0.287 370 V C -0.438 175.465 176.094 -0.317 0.000 1.017 370 V CA -0.716 61.445 62.300 -0.231 0.000 0.844 370 V CB 0.812 32.516 31.823 -0.198 0.000 1.011 370 V HN 1.028 nan 8.190 nan 0.000 0.429 371 N N 3.039 121.573 118.700 -0.276 0.000 2.566 371 N HA 0.320 5.063 4.740 0.005 0.000 0.299 371 N C 0.162 175.493 175.510 -0.298 0.000 1.277 371 N CA -0.753 52.123 53.050 -0.291 0.000 0.965 371 N CB 0.251 38.607 38.487 -0.218 0.000 1.142 371 N HN 0.557 nan 8.380 nan 0.000 0.596 372 Q N -1.481 118.156 119.800 -0.271 0.000 2.475 372 Q HA -0.138 4.205 4.340 0.005 0.000 0.280 372 Q C -0.765 174.974 176.000 -0.435 0.000 1.234 372 Q CA 0.369 56.013 55.803 -0.265 0.000 0.873 372 Q CB -1.973 26.661 28.738 -0.174 0.000 1.256 372 Q HN 0.495 nan 8.270 nan 0.000 0.475 373 L N 0.423 121.283 121.223 -0.604 0.000 2.583 373 L HA 0.346 4.689 4.340 0.005 0.000 0.239 373 L C 1.364 177.869 176.870 -0.607 0.000 1.347 373 L CA 0.383 54.541 54.840 -1.136 0.000 1.246 373 L CB -0.740 40.729 42.059 -0.985 0.000 1.496 373 L HN 0.552 nan 8.230 nan 0.000 0.413 374 G N 0.180 108.792 108.800 -0.313 0.000 2.512 374 G HA2 -0.274 3.689 3.960 0.005 0.000 0.240 374 G HA3 -0.274 3.689 3.960 0.005 0.000 0.240 374 G C 0.448 175.139 174.900 -0.350 0.000 1.246 374 G CA -0.026 44.969 45.100 -0.175 0.000 0.919 374 G HN 0.461 nan 8.290 nan 0.000 0.577 375 H N 0.606 119.675 119.070 -0.002 0.000 2.460 375 H HA 0.342 4.902 4.556 0.006 0.000 0.297 375 H C 1.770 177.046 175.328 -0.088 0.000 1.023 375 H CA 1.278 57.321 56.048 -0.008 0.000 1.321 375 H CB 0.874 30.658 29.762 0.038 0.000 1.455 375 H HN 1.170 nan 8.280 nan 0.000 0.539 376 G N 2.959 111.652 108.800 -0.179 0.000 4.079 376 G HA2 0.191 4.154 3.960 0.005 0.000 0.271 376 G HA3 0.191 4.154 3.960 0.005 0.000 0.271 376 G C -3.050 171.612 174.900 -0.397 0.000 1.144 376 G CA -0.783 44.005 45.100 -0.521 0.000 0.700 376 G HN -0.064 nan 8.290 nan 0.000 0.500 377 P HA 0.173 nan 4.420 nan 0.000 0.271 377 P C -0.220 176.963 177.300 -0.194 0.000 1.216 377 P CA 0.186 63.186 63.100 -0.168 0.000 0.776 377 P CB 2.345 33.958 31.700 -0.145 0.000 0.881 378 Q N 0.569 120.274 119.800 -0.158 0.000 2.237 378 Q HA 0.183 4.526 4.340 0.005 0.000 0.254 378 Q C -0.311 175.731 176.000 0.070 0.000 0.771 378 Q CA 0.192 55.886 55.803 -0.182 0.000 0.958 378 Q CB 1.091 29.513 28.738 -0.526 0.000 1.202 378 Q HN 0.236 nan 8.270 nan 0.000 0.492 379 V N 2.076 122.053 119.914 0.105 0.000 2.487 379 V HA 0.438 4.561 4.120 0.005 0.000 0.298 379 V C -0.606 175.557 176.094 0.114 0.000 1.028 379 V CA -0.572 61.838 62.300 0.184 0.000 0.860 379 V CB 1.796 33.744 31.823 0.209 0.000 0.991 379 V HN 0.149 nan 8.190 nan 0.000 0.427 380 I N 4.013 124.652 120.570 0.114 0.000 2.359 380 I HA 0.604 4.778 4.170 0.005 0.000 0.294 380 I C 0.080 176.239 176.117 0.071 0.000 0.987 380 I CA -0.017 61.322 61.300 0.065 0.000 1.225 380 I CB 1.839 39.874 38.000 0.059 0.000 1.366 380 I HN 0.544 nan 8.210 nan 0.000 0.466 381 T N 2.900 117.491 114.554 0.061 0.000 2.893 381 T HA 0.624 4.977 4.350 0.005 0.000 0.293 381 T C -0.257 174.507 174.700 0.108 0.000 1.027 381 T CA -0.772 61.362 62.100 0.056 0.000 0.988 381 T CB 2.029 70.879 68.868 -0.031 0.000 1.043 381 T HN 0.749 nan 8.240 nan 0.000 0.461 382 T N -1.075 113.538 114.554 0.098 0.000 2.906 382 T HA 0.836 5.189 4.350 0.005 0.000 0.295 382 T C -0.571 174.185 174.700 0.094 0.000 1.075 382 T CA -0.999 61.177 62.100 0.127 0.000 1.005 382 T CB 1.715 70.663 68.868 0.133 0.000 1.136 382 T HN 0.816 nan 8.240 nan 0.000 0.498 383 A N 1.192 124.072 122.820 0.100 0.000 2.310 383 A HA 0.586 4.909 4.320 0.005 0.000 0.299 383 A C -0.118 177.490 177.584 0.041 0.000 1.147 383 A CA -0.596 51.469 52.037 0.048 0.000 0.818 383 A CB 0.461 19.486 19.000 0.042 0.000 1.096 383 A HN 0.871 nan 8.150 nan 0.000 0.495 384 D N 2.772 123.185 120.400 0.022 0.000 2.441 384 D HA 0.361 5.005 4.640 0.005 0.000 0.221 384 D C 0.595 176.895 176.300 0.000 0.000 1.156 384 D CA -0.030 53.971 54.000 0.002 0.000 0.896 384 D CB 0.434 41.230 40.800 -0.007 0.000 1.028 384 D HN 0.472 nan 8.370 nan 0.000 0.509 385 M N 1.426 121.029 119.600 0.006 0.000 2.510 385 M HA 0.212 4.695 4.480 0.005 0.000 0.256 385 M C 1.347 177.651 176.300 0.008 0.000 1.132 385 M CA -0.077 55.229 55.300 0.010 0.000 1.105 385 M CB 0.670 33.281 32.600 0.019 0.000 1.375 385 M HN 0.244 nan 8.290 nan 0.000 0.477 386 G N 0.000 108.801 108.800 0.001 0.000 5.446 386 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 386 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 386 G CA 0.000 45.102 45.100 0.004 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925