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 3orv_1_F 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 28.729 28.738 -0.015 0.000 1.108 12 E N 1.067 121.259 120.200 -0.013 0.000 2.392 12 E HA 0.242 4.591 4.350 -0.001 0.000 0.264 12 E C 0.042 176.633 176.600 -0.015 0.000 1.024 12 E CA 0.400 56.792 56.400 -0.013 0.000 0.903 12 E CB 0.759 30.453 29.700 -0.011 0.000 0.963 12 E HN 0.285 nan 8.360 nan 0.000 0.432 13 T N 0.474 115.019 114.554 -0.016 0.000 2.788 13 T HA -0.040 4.309 4.350 -0.001 0.000 0.287 13 T C 1.322 176.011 174.700 -0.019 0.000 1.007 13 T CA 0.082 62.170 62.100 -0.020 0.000 1.005 13 T CB 1.213 70.069 68.868 -0.021 0.000 1.012 13 T HN 0.741 nan 8.240 nan 0.000 0.530 14 Q N 0.674 120.460 119.800 -0.022 0.000 2.124 14 Q HA -0.029 4.310 4.340 -0.001 0.000 0.202 14 Q C 2.260 178.248 176.000 -0.019 0.000 0.977 14 Q CA 1.675 57.465 55.803 -0.021 0.000 0.850 14 Q CB -1.094 27.629 28.738 -0.025 0.000 0.901 14 Q HN 0.868 nan 8.270 nan 0.000 0.429 15 G N 0.839 109.627 108.800 -0.020 0.000 2.422 15 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 15 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 15 G C 1.341 176.232 174.900 -0.014 0.000 1.140 15 G CA 0.690 45.780 45.100 -0.017 0.000 0.775 15 G HN 0.407 nan 8.290 nan 0.000 0.545 16 Q N 0.168 119.959 119.800 -0.014 0.000 2.083 16 Q HA 0.172 4.511 4.340 -0.001 0.000 0.198 16 Q C 2.985 178.979 176.000 -0.011 0.000 0.969 16 Q CA 1.052 56.848 55.803 -0.012 0.000 0.838 16 Q CB -0.208 28.523 28.738 -0.012 0.000 0.900 16 Q HN 0.436 nan 8.270 nan 0.000 0.436 17 A N 1.344 124.157 122.820 -0.012 0.000 1.877 17 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 17 A C 2.334 179.912 177.584 -0.010 0.000 1.186 17 A CA 1.689 53.719 52.037 -0.010 0.000 0.620 17 A CB -0.978 18.015 19.000 -0.011 0.000 0.822 17 A HN 0.395 nan 8.150 nan 0.000 0.443 18 A N -0.241 122.573 122.820 -0.011 0.000 1.940 18 A HA 0.103 4.422 4.320 -0.001 0.000 0.219 18 A C 2.478 180.058 177.584 -0.008 0.000 1.176 18 A CA 2.270 54.301 52.037 -0.009 0.000 0.631 18 A CB -0.946 18.047 19.000 -0.011 0.000 0.814 18 A HN 1.091 nan 8.150 nan 0.000 0.446 19 A N -0.689 122.126 122.820 -0.008 0.000 1.929 19 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 19 A C 2.259 179.839 177.584 -0.006 0.000 1.176 19 A CA 1.493 53.526 52.037 -0.007 0.000 0.628 19 A CB -0.457 18.539 19.000 -0.008 0.000 0.816 19 A HN 0.533 nan 8.150 nan 0.000 0.444 20 R N -0.310 120.186 120.500 -0.007 0.000 2.075 20 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 20 R C 2.302 178.599 176.300 -0.005 0.000 1.126 20 R CA 1.383 57.479 56.100 -0.006 0.000 0.963 20 R CB -0.380 29.916 30.300 -0.006 0.000 0.858 20 R HN 0.428 nan 8.270 nan 0.000 0.435 21 A N 0.738 123.555 122.820 -0.006 0.000 1.902 21 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 21 A C 2.325 179.906 177.584 -0.005 0.000 1.181 21 A CA 1.681 53.715 52.037 -0.005 0.000 0.623 21 A CB -0.662 18.335 19.000 -0.006 0.000 0.818 21 A HN 0.530 nan 8.150 nan 0.000 0.443 22 A N -0.245 122.572 122.820 -0.005 0.000 1.930 22 A HA 0.211 4.530 4.320 -0.001 0.000 0.217 22 A C 2.479 180.061 177.584 -0.004 0.000 1.175 22 A CA 1.922 53.957 52.037 -0.004 0.000 0.627 22 A CB -0.915 18.082 19.000 -0.005 0.000 0.815 22 A HN 1.000 nan 8.150 nan 0.000 0.443 23 A N -0.020 122.798 122.820 -0.004 0.000 1.898 23 A HA 0.182 4.501 4.320 -0.001 0.000 0.216 23 A C 2.513 180.095 177.584 -0.003 0.000 1.181 23 A CA 1.995 54.030 52.037 -0.004 0.000 0.620 23 A CB -1.062 17.936 19.000 -0.004 0.000 0.819 23 A HN 1.051 nan 8.150 nan 0.000 0.442 24 A N 0.234 123.052 122.820 -0.003 0.000 1.917 24 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 24 A C 1.782 179.365 177.584 -0.003 0.000 1.182 24 A CA 2.086 54.121 52.037 -0.003 0.000 0.633 24 A CB -0.671 18.327 19.000 -0.003 0.000 0.819 24 A HN 0.479 nan 8.150 nan 0.000 0.448 25 D N -0.522 119.877 120.400 -0.003 0.000 2.097 25 D HA -0.126 4.513 4.640 -0.001 0.000 0.195 25 D C 1.868 178.167 176.300 -0.002 0.000 0.989 25 D CA 1.298 55.297 54.000 -0.002 0.000 0.827 25 D CB -0.554 40.245 40.800 -0.002 0.000 0.966 25 D HN 0.316 nan 8.370 nan 0.000 0.456 26 L N 1.190 122.412 121.223 -0.002 0.000 1.990 26 L HA -0.172 4.168 4.340 -0.001 0.000 0.213 26 L C 2.124 178.993 176.870 -0.002 0.000 1.072 26 L CA 2.157 56.996 54.840 -0.002 0.000 0.755 26 L CB -0.986 41.072 42.059 -0.002 0.000 0.889 26 L HN 0.006 nan 8.230 nan 0.000 0.432 27 A N -0.942 121.877 122.820 -0.002 0.000 1.969 27 A HA 0.005 4.324 4.320 -0.001 0.000 0.218 27 A C 2.352 179.935 177.584 -0.002 0.000 1.169 27 A CA 1.535 53.571 52.037 -0.002 0.000 0.635 27 A CB -1.016 17.983 19.000 -0.002 0.000 0.810 27 A HN 0.584 nan 8.150 nan 0.000 0.445 28 A N -1.558 121.261 122.820 -0.002 0.000 2.066 28 A HA 0.365 4.684 4.320 -0.001 0.000 0.218 28 A C 1.901 179.485 177.584 -0.001 0.000 1.157 28 A CA 1.349 53.385 52.037 -0.001 0.000 0.670 28 A CB -0.978 18.021 19.000 -0.001 0.000 0.804 28 A HN 1.910 nan 8.150 nan 0.000 0.453 29 G N -0.823 107.976 108.800 -0.001 0.000 2.198 29 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 29 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 29 G C 0.048 174.947 174.900 -0.001 0.000 1.042 29 G CA 0.519 45.618 45.100 -0.001 0.000 0.791 29 G HN 0.889 nan 8.290 nan 0.000 0.502 30 Q N 0.439 120.238 119.800 -0.001 0.000 2.304 30 Q HA 0.533 4.872 4.340 -0.001 0.000 0.260 30 Q C -0.052 175.948 176.000 -0.001 0.000 0.965 30 Q CA -0.283 55.519 55.803 -0.001 0.000 0.898 30 Q CB 0.982 29.719 28.738 -0.001 0.000 1.196 30 Q HN 0.301 nan 8.270 nan 0.000 0.402 31 D N 1.988 122.387 120.400 -0.000 0.000 2.268 31 D HA 0.517 5.156 4.640 -0.001 0.000 0.249 31 D C -1.428 174.872 176.300 -0.000 0.000 1.008 31 D CA -0.292 53.708 54.000 -0.000 0.000 0.939 31 D CB 1.251 42.051 40.800 0.000 0.000 1.170 31 D HN 0.623 nan 8.370 nan 0.000 0.468 32 D N 0.203 120.603 120.400 -0.000 0.000 2.836 32 D HA 0.137 4.776 4.640 -0.001 0.000 0.215 32 D C -1.617 174.683 176.300 0.000 0.000 1.255 32 D CA -0.509 53.492 54.000 0.000 0.000 0.822 32 D CB 1.169 41.969 40.800 -0.000 0.000 1.656 32 D HN 0.304 nan 8.370 nan 0.000 0.511 33 E N 3.316 123.517 120.200 0.001 0.000 2.200 33 E HA 0.494 4.843 4.350 -0.001 0.000 0.283 33 E C -2.153 174.447 176.600 0.001 0.000 1.015 33 E CA -1.774 54.626 56.400 0.001 0.000 0.819 33 E CB 0.871 30.572 29.700 0.002 0.000 1.081 33 E HN 0.138 nan 8.360 nan 0.000 0.397 34 P HA 0.071 nan 4.420 nan 0.000 0.267 34 P C -1.027 176.274 177.300 0.001 0.000 1.205 34 P CA 0.157 63.257 63.100 0.001 0.000 0.765 34 P CB 0.496 32.196 31.700 0.000 0.000 0.828 35 R N 1.823 122.324 120.500 0.001 0.000 2.844 35 R HA 0.570 4.909 4.340 -0.001 0.000 0.264 35 R C -1.209 175.092 176.300 0.002 0.000 1.077 35 R CA -1.042 55.059 56.100 0.002 0.000 0.953 35 R CB 0.677 30.978 30.300 0.003 0.000 1.272 35 R HN 0.148 nan 8.270 nan 0.000 0.447 36 I N 2.398 122.971 120.570 0.003 0.000 2.312 36 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 36 I C 0.316 176.436 176.117 0.004 0.000 1.031 36 I CA -0.698 60.604 61.300 0.004 0.000 1.293 36 I CB 1.062 39.066 38.000 0.006 0.000 1.403 36 I HN 0.278 nan 8.210 nan 0.000 0.484 37 L N 6.296 127.519 121.223 0.001 0.000 2.464 37 L HA 0.219 4.558 4.340 -0.001 0.000 0.264 37 L C 0.525 177.397 176.870 0.003 0.000 1.199 37 L CA -0.277 54.564 54.840 0.001 0.000 0.818 37 L CB 0.235 42.292 42.059 -0.003 0.000 1.102 37 L HN 0.575 nan 8.230 nan 0.000 0.473 38 E N 0.782 120.985 120.200 0.005 0.000 2.266 38 E HA 0.432 4.781 4.350 -0.001 0.000 0.277 38 E C -0.401 176.201 176.600 0.002 0.000 1.018 38 E CA -0.749 55.656 56.400 0.008 0.000 0.840 38 E CB 1.625 31.333 29.700 0.013 0.000 1.082 38 E HN 0.663 nan 8.360 nan 0.000 0.395 39 A N 4.219 127.040 122.820 0.001 0.000 2.466 39 A HA 0.249 4.568 4.320 -0.001 0.000 0.238 39 A C -2.066 175.516 177.584 -0.003 0.000 1.074 39 A CA -1.026 51.006 52.037 -0.009 0.000 0.774 39 A CB -0.404 18.588 19.000 -0.014 0.000 1.015 39 A HN 0.356 nan 8.150 nan 0.000 0.498 40 P HA 0.256 nan 4.420 nan 0.000 0.269 40 P C 0.044 177.345 177.300 0.003 0.000 1.217 40 P CA 0.271 63.369 63.100 -0.004 0.000 0.783 40 P CB 0.288 31.982 31.700 -0.011 0.000 0.898 41 A N 3.296 126.122 122.820 0.011 0.000 2.561 41 A HA 0.213 4.532 4.320 -0.001 0.000 0.234 41 A C -1.913 175.683 177.584 0.019 0.000 1.055 41 A CA -0.543 51.506 52.037 0.020 0.000 0.756 41 A CB -1.659 17.354 19.000 0.021 0.000 0.986 41 A HN 0.411 nan 8.150 nan 0.000 0.505 42 P HA 0.274 nan 4.420 nan 0.000 0.268 42 P C -0.876 176.443 177.300 0.031 0.000 1.204 42 P CA 0.159 63.281 63.100 0.038 0.000 0.768 42 P CB 0.726 32.465 31.700 0.065 0.000 0.842 43 D N 0.860 121.276 120.400 0.026 0.000 2.732 43 D HA 0.432 5.071 4.640 -0.001 0.000 0.292 43 D C 0.670 176.994 176.300 0.040 0.000 1.135 43 D CA -0.958 53.059 54.000 0.029 0.000 1.071 43 D CB 0.129 40.941 40.800 0.022 0.000 1.457 43 D HN 0.129 nan 8.370 nan 0.000 0.547 44 A N -0.518 122.328 122.820 0.044 0.000 2.019 44 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 44 A C 1.712 179.348 177.584 0.086 0.000 1.164 44 A CA 0.983 53.055 52.037 0.059 0.000 0.644 44 A CB -0.541 18.490 19.000 0.051 0.000 0.805 44 A HN 0.448 nan 8.150 nan 0.000 0.449 45 R N -0.802 119.743 120.500 0.075 0.000 2.388 45 R HA 0.114 4.453 4.340 -0.001 0.000 0.247 45 R C 0.548 176.894 176.300 0.076 0.000 0.931 45 R CA -0.248 55.920 56.100 0.114 0.000 1.082 45 R CB -0.004 30.346 30.300 0.082 0.000 1.135 45 R HN 0.431 nan 8.270 nan 0.000 0.525 46 R N 1.358 121.865 120.500 0.012 0.000 2.438 46 R HA 0.226 4.566 4.340 -0.001 0.000 0.287 46 R C -0.943 175.259 176.300 -0.163 0.000 1.077 46 R CA 0.046 56.081 56.100 -0.108 0.000 1.034 46 R CB 1.085 31.307 30.300 -0.130 0.000 0.993 46 R HN -0.104 nan 8.270 nan 0.000 0.459 47 V N 5.612 125.316 119.914 -0.349 0.000 2.841 47 V HA 0.455 4.574 4.120 -0.001 0.000 0.310 47 V C -1.837 173.999 176.094 -0.429 0.000 1.090 47 V CA -0.680 61.381 62.300 -0.397 0.000 0.930 47 V CB 1.875 33.200 31.823 -0.832 0.000 1.014 47 V HN 0.761 nan 8.190 nan 0.000 0.425 48 Y N 4.198 124.406 120.300 -0.154 0.000 2.352 48 Y HA 0.702 5.251 4.550 -0.002 0.000 0.339 48 Y C 0.047 175.910 175.900 -0.061 0.000 0.992 48 Y CA -0.796 57.255 58.100 -0.082 0.000 1.100 48 Y CB 2.206 40.629 38.460 -0.061 0.000 1.192 48 Y HN 0.415 nan 8.280 nan 0.000 0.458 49 V N 3.911 123.902 119.914 0.128 0.000 2.409 49 V HA 0.348 4.468 4.120 -0.001 0.000 0.291 49 V C -0.694 175.519 176.094 0.198 0.000 1.020 49 V CA -1.035 61.339 62.300 0.123 0.000 0.848 49 V CB 1.321 33.172 31.823 0.046 0.000 0.990 49 V HN 0.736 nan 8.190 nan 0.000 0.430 50 N N 2.639 121.422 118.700 0.137 0.000 2.473 50 N HA 0.472 5.211 4.740 -0.001 0.000 0.291 50 N C -0.921 174.645 175.510 0.093 0.000 1.083 50 N CA -0.504 52.617 53.050 0.118 0.000 0.951 50 N CB 1.395 39.933 38.487 0.085 0.000 1.164 50 N HN 0.716 nan 8.380 nan 0.000 0.480 51 D N 1.720 122.176 120.400 0.094 0.000 2.438 51 D HA 0.356 4.995 4.640 -0.001 0.000 0.257 51 D C -2.180 174.119 176.300 -0.001 0.000 1.148 51 D CA -2.216 51.815 54.000 0.051 0.000 0.902 51 D CB 1.292 42.199 40.800 0.178 0.000 1.062 51 D HN 0.243 nan 8.370 nan 0.000 0.518 52 P HA 0.092 nan 4.420 nan 0.000 0.230 52 P C 0.260 177.510 177.300 -0.082 0.000 1.158 52 P CA 0.794 63.849 63.100 -0.075 0.000 0.769 52 P CB 0.134 31.752 31.700 -0.137 0.000 0.807 53 A N -0.883 121.845 122.820 -0.153 0.000 2.869 53 A HA -0.248 4.071 4.320 -0.001 0.000 0.280 53 A C 0.283 177.811 177.584 -0.092 0.000 1.458 53 A CA 0.905 52.899 52.037 -0.072 0.000 0.776 53 A CB -2.904 16.155 19.000 0.098 0.000 1.028 53 A HN 0.456 nan 8.150 nan 0.000 0.547 54 H N -3.164 115.793 119.070 -0.189 0.000 2.791 54 H HA -0.233 4.322 4.556 -0.001 0.000 0.302 54 H C 0.559 175.750 175.328 -0.229 0.000 1.198 54 H CA 1.710 57.541 56.048 -0.363 0.000 1.145 54 H CB -2.102 27.525 29.762 -0.224 0.000 1.385 54 H HN 1.646 nan 8.280 nan 0.000 0.409 55 F N -4.201 115.803 119.950 0.090 0.000 2.844 55 F HA -0.202 4.324 4.527 -0.002 0.000 0.288 55 F C 1.379 177.343 175.800 0.274 0.000 0.732 55 F CA 0.016 58.134 58.000 0.196 0.000 1.378 55 F CB -1.914 37.206 39.000 0.200 0.000 1.597 55 F HN 0.535 nan 8.300 nan 0.000 0.376 56 A N 0.280 123.289 122.820 0.314 0.000 2.406 56 A HA 0.690 5.009 4.320 -0.001 0.000 0.243 56 A C 1.480 179.234 177.584 0.284 0.000 1.082 56 A CA 0.297 52.453 52.037 0.198 0.000 0.786 56 A CB 0.427 19.474 19.000 0.078 0.000 1.029 56 A HN 0.940 nan 8.150 nan 0.000 0.495 57 A N 0.758 123.655 122.820 0.128 0.000 2.015 57 A HA 0.303 4.623 4.320 -0.001 0.000 0.219 57 A C 1.032 178.746 177.584 0.217 0.000 1.163 57 A CA 1.733 53.834 52.037 0.106 0.000 0.646 57 A CB -0.916 18.054 19.000 -0.051 0.000 0.806 57 A HN 1.986 nan 8.150 nan 0.000 0.448 58 V N -3.009 116.999 119.914 0.157 0.000 2.914 58 V HA 0.846 4.966 4.120 -0.001 0.000 0.314 58 V C -0.556 175.611 176.094 0.122 0.000 1.084 58 V CA 0.063 62.445 62.300 0.136 0.000 0.963 58 V CB 1.553 33.437 31.823 0.102 0.000 1.025 58 V HN 0.582 nan 8.190 nan 0.000 0.432 59 T N 1.268 115.880 114.554 0.096 0.000 2.787 59 T HA 0.758 5.107 4.350 -0.001 0.000 0.297 59 T C -0.957 173.759 174.700 0.027 0.000 1.221 59 T CA -0.797 61.349 62.100 0.078 0.000 1.006 59 T CB 2.152 71.054 68.868 0.057 0.000 1.328 59 T HN 0.907 nan 8.240 nan 0.000 0.509 60 Q N -0.107 119.685 119.800 -0.013 0.000 2.421 60 Q HA 0.521 4.860 4.340 -0.001 0.000 0.280 60 Q C -1.530 174.349 176.000 -0.202 0.000 1.085 60 Q CA -0.834 54.865 55.803 -0.172 0.000 0.807 60 Q CB 3.139 31.672 28.738 -0.341 0.000 1.405 60 Q HN 0.743 nan 8.270 nan 0.000 0.419 61 Q N 1.608 121.228 119.800 -0.301 0.000 2.337 61 Q HA 0.536 4.876 4.340 -0.001 0.000 0.266 61 Q C -1.648 174.099 176.000 -0.423 0.000 1.023 61 Q CA -0.525 55.164 55.803 -0.190 0.000 0.829 61 Q CB 1.089 29.795 28.738 -0.053 0.000 1.306 61 Q HN 0.503 nan 8.270 nan 0.000 0.449 62 F N 2.098 122.027 119.950 -0.035 0.000 2.444 62 F HA 0.405 4.931 4.527 -0.002 0.000 0.342 62 F C -0.301 175.428 175.800 -0.118 0.000 1.121 62 F CA -0.816 57.137 58.000 -0.080 0.000 0.997 62 F CB 1.742 40.681 39.000 -0.101 0.000 1.130 62 F HN 0.203 nan 8.300 nan 0.000 0.454 63 V N 5.301 125.192 119.914 -0.037 0.000 2.407 63 V HA 0.433 4.552 4.120 -0.001 0.000 0.278 63 V C 0.035 176.006 176.094 -0.205 0.000 1.037 63 V CA -0.569 61.576 62.300 -0.259 0.000 0.900 63 V CB 1.298 32.969 31.823 -0.252 0.000 0.983 63 V HN 0.579 nan 8.190 nan 0.000 0.459 64 I N 3.254 123.649 120.570 -0.292 0.000 2.545 64 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 64 I C -0.759 175.247 176.117 -0.185 0.000 1.040 64 I CA -0.571 60.615 61.300 -0.189 0.000 1.068 64 I CB 2.334 40.230 38.000 -0.173 0.000 1.251 64 I HN 0.556 nan 8.210 nan 0.000 0.424 65 D N 4.476 124.810 120.400 -0.111 0.000 2.339 65 D HA 0.200 4.839 4.640 -0.001 0.000 0.241 65 D C 1.124 177.412 176.300 -0.021 0.000 1.183 65 D CA -0.123 53.837 54.000 -0.067 0.000 0.859 65 D CB 1.687 42.458 40.800 -0.047 0.000 1.067 65 D HN 0.676 nan 8.370 nan 0.000 0.484 66 G N 3.479 112.299 108.800 0.035 0.000 2.443 66 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 66 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 66 G C 1.269 176.225 174.900 0.093 0.000 1.131 66 G CA 0.515 45.708 45.100 0.155 0.000 0.775 66 G HN 0.530 nan 8.290 nan 0.000 0.547 67 E N 0.888 121.117 120.200 0.050 0.000 2.072 67 E HA 0.116 4.466 4.350 -0.001 0.000 0.190 67 E C 2.517 179.119 176.600 0.003 0.000 0.982 67 E CA 1.335 57.747 56.400 0.020 0.000 0.803 67 E CB -0.350 29.358 29.700 0.012 0.000 0.755 67 E HN 0.260 nan 8.360 nan 0.000 0.453 68 A N -0.456 122.362 122.820 -0.003 0.000 2.132 68 A HA 0.354 4.673 4.320 -0.001 0.000 0.213 68 A C 1.586 179.157 177.584 -0.021 0.000 1.154 68 A CA 0.709 52.737 52.037 -0.015 0.000 0.753 68 A CB -0.529 18.459 19.000 -0.019 0.000 0.826 68 A HN 0.458 nan 8.150 nan 0.000 0.469 69 G N -0.342 108.448 108.800 -0.017 0.000 2.333 69 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.296 69 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.296 69 G C 0.002 174.871 174.900 -0.052 0.000 1.059 69 G CA 0.589 45.669 45.100 -0.033 0.000 1.050 69 G HN 0.830 nan 8.290 nan 0.000 0.508 70 R N -0.303 120.167 120.500 -0.051 0.000 2.575 70 R HA 0.557 4.896 4.340 -0.001 0.000 0.293 70 R C 0.020 176.286 176.300 -0.056 0.000 0.983 70 R CA -0.855 55.214 56.100 -0.051 0.000 0.887 70 R CB 1.694 31.971 30.300 -0.039 0.000 1.184 70 R HN 0.130 nan 8.270 nan 0.000 0.445 71 V N 6.831 126.718 119.914 -0.046 0.000 2.529 71 V HA 0.041 4.160 4.120 -0.001 0.000 0.292 71 V C 1.393 177.470 176.094 -0.028 0.000 1.028 71 V CA 0.364 62.652 62.300 -0.020 0.000 1.074 71 V CB 0.835 32.677 31.823 0.032 0.000 0.958 71 V HN 0.760 nan 8.190 nan 0.000 0.481 72 I N 1.914 122.455 120.570 -0.049 0.000 4.057 72 I HA 0.687 4.856 4.170 -0.001 0.000 0.334 72 I C 0.742 176.829 176.117 -0.050 0.000 1.308 72 I CA 0.302 61.571 61.300 -0.051 0.000 1.125 72 I CB 0.495 38.455 38.000 -0.067 0.000 1.034 72 I HN 0.644 nan 8.210 nan 0.000 0.401 73 G N 1.105 109.874 108.800 -0.053 0.000 2.356 73 G HA2 0.580 4.539 3.960 -0.001 0.000 0.294 73 G HA3 0.580 4.539 3.960 -0.001 0.000 0.294 73 G C -1.610 173.234 174.900 -0.093 0.000 1.423 73 G CA -0.799 44.262 45.100 -0.066 0.000 0.806 73 G HN 0.038 nan 8.290 nan 0.000 0.527 74 M N -0.003 119.510 119.600 -0.145 0.000 2.575 74 M HA 0.606 5.085 4.480 -0.001 0.000 0.284 74 M C -1.395 174.751 176.300 -0.256 0.000 1.253 74 M CA -0.851 54.295 55.300 -0.257 0.000 0.861 74 M CB 2.749 35.152 32.600 -0.329 0.000 1.733 74 M HN 0.314 nan 8.290 nan 0.000 0.462 75 I N 1.172 121.559 120.570 -0.304 0.000 2.569 75 I HA 0.345 4.515 4.170 -0.001 0.000 0.290 75 I C -1.204 174.797 176.117 -0.193 0.000 1.088 75 I CA -0.520 60.581 61.300 -0.331 0.000 1.047 75 I CB 2.141 39.825 38.000 -0.527 0.000 1.237 75 I HN 0.591 nan 8.210 nan 0.000 0.421 76 D N 3.903 124.257 120.400 -0.078 0.000 2.264 76 D HA 0.640 5.279 4.640 -0.001 0.000 0.249 76 D C 0.305 176.706 176.300 0.169 0.000 1.070 76 D CA 0.175 54.186 54.000 0.018 0.000 0.912 76 D CB 2.394 43.221 40.800 0.045 0.000 1.193 76 D HN 0.772 nan 8.370 nan 0.000 0.427 77 G N -0.820 108.050 108.800 0.117 0.000 2.798 77 G HA2 0.608 4.567 3.960 -0.001 0.000 0.286 77 G HA3 0.608 4.567 3.960 -0.001 0.000 0.286 77 G C -0.037 174.899 174.900 0.060 0.000 1.389 77 G CA -0.491 44.653 45.100 0.072 0.000 0.894 77 G HN 0.452 nan 8.290 nan 0.000 0.488 78 G N -1.043 107.765 108.800 0.013 0.000 3.022 78 G HA2 0.445 4.404 3.960 -0.001 0.000 0.157 78 G HA3 0.445 4.404 3.960 -0.001 0.000 0.157 78 G C -0.798 174.204 174.900 0.170 0.000 1.468 78 G CA -0.603 44.568 45.100 0.117 0.000 1.058 78 G HN 0.512 nan 8.290 nan 0.000 0.581 79 F N 1.335 121.316 119.950 0.052 0.000 2.472 79 F HA 0.427 4.953 4.527 -0.001 0.000 0.364 79 F C 0.977 176.781 175.800 0.005 0.000 1.090 79 F CA -1.251 56.799 58.000 0.084 0.000 1.188 79 F CB -0.266 38.875 39.000 0.236 0.000 1.105 79 F HN 0.268 nan 8.300 nan 0.000 0.536 80 L N 6.075 127.121 121.223 -0.295 0.000 3.854 80 L HA -0.215 4.124 4.340 -0.001 0.000 0.460 80 L C -2.152 174.566 176.870 -0.254 0.000 1.228 80 L CA -0.437 54.192 54.840 -0.351 0.000 0.760 80 L CB -1.611 40.067 42.059 -0.635 0.000 1.597 80 L HN 0.441 nan 8.230 nan 0.000 0.852 81 P HA 0.113 nan 4.420 nan 0.000 0.274 81 P C -0.493 176.728 177.300 -0.132 0.000 1.237 81 P CA -0.173 62.788 63.100 -0.232 0.000 0.793 81 P CB 0.648 32.140 31.700 -0.346 0.000 0.977 82 N N 1.605 120.238 118.700 -0.110 0.000 2.444 82 N HA 0.334 5.074 4.740 -0.001 0.000 0.262 82 N C -2.345 173.171 175.510 0.009 0.000 0.974 82 N CA -1.538 51.486 53.050 -0.042 0.000 0.933 82 N CB 0.935 39.401 38.487 -0.035 0.000 1.137 82 N HN 0.341 nan 8.380 nan 0.000 0.498 83 P HA 0.252 nan 4.420 nan 0.000 0.286 83 P C -1.019 176.242 177.300 -0.065 0.000 1.261 83 P CA -0.471 62.637 63.100 0.015 0.000 0.821 83 P CB 1.483 33.176 31.700 -0.012 0.000 1.013 84 V N -0.217 119.655 119.914 -0.071 0.000 3.078 84 V HA 0.733 4.852 4.120 -0.001 0.000 0.311 84 V C -0.834 175.132 176.094 -0.213 0.000 1.138 84 V CA -1.055 61.166 62.300 -0.133 0.000 1.007 84 V CB 2.110 33.904 31.823 -0.049 0.000 1.045 84 V HN 0.261 nan 8.190 nan 0.000 0.432 85 V N 1.620 121.369 119.914 -0.276 0.000 2.623 85 V HA 0.804 4.923 4.120 -0.001 0.000 0.304 85 V C 0.573 176.447 176.094 -0.366 0.000 1.054 85 V CA -0.139 61.929 62.300 -0.387 0.000 0.882 85 V CB 1.658 33.213 31.823 -0.447 0.000 1.002 85 V HN 1.483 nan 8.190 nan 0.000 0.424 86 A N 2.506 124.961 122.820 -0.609 0.000 2.477 86 A HA 0.265 4.584 4.320 -0.001 0.000 0.246 86 A C 1.052 178.482 177.584 -0.256 0.000 1.078 86 A CA -0.068 51.626 52.037 -0.571 0.000 0.770 86 A CB 0.042 18.415 19.000 -1.045 0.000 1.011 86 A HN 0.886 nan 8.150 nan 0.000 0.494 87 D N 0.868 121.192 120.400 -0.126 0.000 2.178 87 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 87 D C 1.090 177.368 176.300 -0.036 0.000 0.980 87 D CA 1.840 55.812 54.000 -0.047 0.000 0.842 87 D CB 0.032 40.832 40.800 0.000 0.000 0.948 87 D HN 0.784 nan 8.370 nan 0.000 0.472 88 D N -1.144 119.230 120.400 -0.045 0.000 2.328 88 D HA 0.094 4.733 4.640 -0.001 0.000 0.226 88 D C 1.424 177.717 176.300 -0.011 0.000 1.066 88 D CA 0.715 54.708 54.000 -0.011 0.000 0.861 88 D CB -0.240 40.568 40.800 0.014 0.000 0.912 88 D HN 0.177 nan 8.370 nan 0.000 0.521 89 G N 0.454 109.228 108.800 -0.043 0.000 2.162 89 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 89 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 89 G C 1.163 176.065 174.900 0.005 0.000 0.976 89 G CA 0.945 46.039 45.100 -0.010 0.000 0.655 89 G HN 0.651 nan 8.290 nan 0.000 0.533 90 S N -0.764 114.931 115.700 -0.009 0.000 2.436 90 S HA 0.507 4.976 4.470 -0.001 0.000 0.228 90 S C 0.687 175.423 174.600 0.227 0.000 1.014 90 S CA 1.198 59.467 58.200 0.115 0.000 0.950 90 S CB -0.212 63.106 63.200 0.197 0.000 0.784 90 S HN 1.879 nan 8.310 nan 0.000 0.504 91 F N -0.102 119.876 119.950 0.047 0.000 2.773 91 F HA 0.753 5.279 4.527 -0.002 0.000 0.314 91 F C -1.311 174.506 175.800 0.027 0.000 1.160 91 F CA -1.904 56.126 58.000 0.049 0.000 0.920 91 F CB 0.963 39.985 39.000 0.037 0.000 1.323 91 F HN 0.096 nan 8.300 nan 0.000 0.457 92 I N 0.304 121.010 120.570 0.226 0.000 3.108 92 I HA 1.033 5.202 4.170 -0.001 0.000 0.312 92 I C -1.233 175.103 176.117 0.365 0.000 1.095 92 I CA -1.213 60.130 61.300 0.072 0.000 1.000 92 I CB 1.630 39.539 38.000 -0.151 0.000 1.229 92 I HN 1.243 nan 8.210 nan 0.000 0.454 93 A N 1.867 124.826 122.820 0.231 0.000 2.610 93 A HA 0.787 5.106 4.320 -0.001 0.000 0.291 93 A C -1.479 176.219 177.584 0.189 0.000 1.086 93 A CA -0.566 51.619 52.037 0.247 0.000 0.677 93 A CB 1.553 20.722 19.000 0.280 0.000 1.278 93 A HN 1.150 nan 8.150 nan 0.000 0.414 94 H N -0.744 118.429 119.070 0.173 0.000 2.961 94 H HA 0.832 5.388 4.556 -0.001 0.000 0.371 94 H C -0.567 174.718 175.328 -0.072 0.000 1.190 94 H CA -0.721 55.357 56.048 0.049 0.000 1.138 94 H CB 2.016 31.815 29.762 0.060 0.000 1.816 94 H HN 1.024 nan 8.280 nan 0.000 0.551 95 A N 2.075 124.892 122.820 -0.005 0.000 2.274 95 A HA 0.530 4.849 4.320 -0.001 0.000 0.309 95 A C -0.208 177.094 177.584 -0.471 0.000 1.226 95 A CA -0.192 51.688 52.037 -0.262 0.000 0.853 95 A CB 1.188 20.032 19.000 -0.260 0.000 1.146 95 A HN 0.703 nan 8.150 nan 0.000 0.518 96 S N 0.790 116.018 115.700 -0.785 0.000 2.720 96 S HA 0.877 5.346 4.470 -0.001 0.000 0.287 96 S C -0.779 173.395 174.600 -0.709 0.000 1.168 96 S CA -0.318 57.388 58.200 -0.823 0.000 0.832 96 S CB 1.869 64.410 63.200 -1.098 0.000 1.166 96 S HN 0.859 nan 8.310 nan 0.000 0.493 97 T N 1.366 115.731 114.554 -0.314 0.000 3.071 97 T HA 0.604 4.953 4.350 -0.001 0.000 0.311 97 T C -1.019 173.646 174.700 -0.058 0.000 1.042 97 T CA -0.466 61.541 62.100 -0.156 0.000 1.028 97 T CB 1.108 69.917 68.868 -0.098 0.000 1.068 97 T HN 1.058 nan 8.240 nan 0.000 0.451 98 V N 0.369 120.185 119.914 -0.163 0.000 3.141 98 V HA 0.945 5.064 4.120 -0.001 0.000 0.312 98 V C -1.514 174.260 176.094 -0.533 0.000 1.157 98 V CA -1.208 60.994 62.300 -0.163 0.000 1.041 98 V CB 1.858 33.697 31.823 0.025 0.000 1.071 98 V HN 0.725 nan 8.190 nan 0.000 0.441 99 F N 0.073 120.037 119.950 0.025 0.000 2.577 99 F HA 0.599 5.126 4.527 -0.000 0.000 0.318 99 F C 1.521 177.313 175.800 -0.014 0.000 1.065 99 F CA -0.112 57.885 58.000 -0.005 0.000 0.929 99 F CB 2.489 41.468 39.000 -0.035 0.000 1.237 99 F HN 0.671 nan 8.300 nan 0.000 0.468 100 S N 0.411 116.202 115.700 0.151 0.000 2.423 100 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 100 S C 0.785 175.425 174.600 0.066 0.000 1.014 100 S CA 0.756 58.999 58.200 0.072 0.000 0.965 100 S CB -0.138 63.087 63.200 0.043 0.000 0.785 100 S HN 0.491 nan 8.310 nan 0.000 0.495 101 R N 0.539 121.087 120.500 0.081 0.000 2.585 101 R HA 0.510 4.849 4.340 -0.001 0.000 0.278 101 R C -0.136 176.180 176.300 0.027 0.000 1.663 101 R CA -0.188 55.935 56.100 0.038 0.000 1.592 101 R CB -0.371 29.936 30.300 0.011 0.000 1.200 101 R HN 0.322 nan 8.270 nan 0.000 0.611 102 I N 0.319 120.921 120.570 0.054 0.000 4.823 102 I HA -0.492 3.677 4.170 -0.001 0.000 0.040 102 I C 1.128 177.250 176.117 0.007 0.000 0.632 102 I CA 2.581 63.901 61.300 0.034 0.000 0.503 102 I CB -1.116 36.875 38.000 -0.014 0.000 0.507 102 I HN 0.514 nan 8.210 nan 0.000 0.153 103 A N 0.692 123.417 122.820 -0.158 0.000 2.628 103 A HA 0.605 4.924 4.320 -0.001 0.000 0.267 103 A C 0.582 177.782 177.584 -0.641 0.000 1.159 103 A CA 0.464 52.206 52.037 -0.491 0.000 0.972 103 A CB 0.098 18.843 19.000 -0.425 0.000 1.211 103 A HN 0.607 nan 8.150 nan 0.000 0.576 104 R N -2.428 117.900 120.500 -0.287 0.000 2.831 104 R HA 0.747 5.086 4.340 -0.001 0.000 0.266 104 R C 0.481 176.793 176.300 0.021 0.000 1.051 104 R CA -0.058 55.931 56.100 -0.185 0.000 0.943 104 R CB 0.438 30.653 30.300 -0.142 0.000 1.228 104 R HN 1.271 nan 8.270 nan 0.000 0.467 105 G N 0.702 109.532 108.800 0.050 0.000 2.508 105 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 105 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 105 G C -1.026 173.967 174.900 0.155 0.000 1.287 105 G CA 0.051 45.201 45.100 0.084 0.000 0.916 105 G HN 0.928 nan 8.290 nan 0.000 0.574 106 E N 0.539 120.803 120.200 0.107 0.000 2.324 106 E HA 0.348 4.697 4.350 -0.001 0.000 0.271 106 E C 0.813 177.452 176.600 0.065 0.000 1.028 106 E CA -0.354 56.092 56.400 0.077 0.000 0.890 106 E CB 0.342 30.058 29.700 0.025 0.000 1.004 106 E HN 0.589 nan 8.360 nan 0.000 0.431 107 R N 3.069 123.585 120.500 0.027 0.000 2.357 107 R HA 0.198 4.538 4.340 -0.001 0.000 0.296 107 R C -1.071 175.101 176.300 -0.212 0.000 1.052 107 R CA -0.081 55.882 56.100 -0.229 0.000 0.988 107 R CB 1.014 31.238 30.300 -0.128 0.000 1.025 107 R HN 0.393 nan 8.270 nan 0.000 0.469 108 T N 3.945 118.336 114.554 -0.273 0.000 2.809 108 T HA 0.235 4.585 4.350 -0.001 0.000 0.284 108 T C -1.293 173.364 174.700 -0.071 0.000 0.992 108 T CA -0.819 61.201 62.100 -0.134 0.000 0.957 108 T CB 1.337 70.149 68.868 -0.094 0.000 0.942 108 T HN 0.516 nan 8.240 nan 0.000 0.439 109 D N 2.499 122.854 120.400 -0.076 0.000 2.175 109 D HA 0.591 5.230 4.640 -0.001 0.000 0.248 109 D C -0.478 175.817 176.300 -0.008 0.000 1.047 109 D CA -0.009 53.921 54.000 -0.116 0.000 0.883 109 D CB 1.251 41.910 40.800 -0.235 0.000 1.180 109 D HN 0.619 nan 8.370 nan 0.000 0.438 110 Y N -1.875 118.303 120.300 -0.202 0.000 2.656 110 Y HA 0.650 5.199 4.550 -0.002 0.000 0.334 110 Y C -1.746 174.084 175.900 -0.117 0.000 1.179 110 Y CA -1.261 56.751 58.100 -0.146 0.000 1.050 110 Y CB 0.637 39.037 38.460 -0.100 0.000 1.308 110 Y HN 0.097 nan 8.280 nan 0.000 0.456 111 V N 1.937 121.851 119.914 0.001 0.000 2.555 111 V HA 0.466 4.585 4.120 -0.001 0.000 0.302 111 V C -0.732 175.422 176.094 0.100 0.000 1.038 111 V CA -0.755 61.534 62.300 -0.020 0.000 0.887 111 V CB 1.691 33.512 31.823 -0.003 0.000 0.991 111 V HN 0.831 nan 8.190 nan 0.000 0.434 112 E N 2.587 122.837 120.200 0.084 0.000 2.212 112 E HA 0.665 5.015 4.350 -0.001 0.000 0.268 112 E C -1.473 174.878 176.600 -0.415 0.000 0.902 112 E CA -0.659 55.619 56.400 -0.203 0.000 0.779 112 E CB 2.730 32.211 29.700 -0.366 0.000 1.172 112 E HN 0.399 nan 8.360 nan 0.000 0.409 113 V N 3.359 122.971 119.914 -0.503 0.000 2.513 113 V HA 0.472 4.591 4.120 -0.001 0.000 0.299 113 V C -0.907 174.873 176.094 -0.524 0.000 1.035 113 V CA -0.624 61.466 62.300 -0.349 0.000 0.889 113 V CB 0.783 32.440 31.823 -0.276 0.000 0.988 113 V HN 0.512 nan 8.190 nan 0.000 0.440 114 F N 1.380 121.349 119.950 0.033 0.000 2.546 114 F HA 0.411 4.937 4.527 -0.002 0.000 0.320 114 F C 0.338 176.183 175.800 0.076 0.000 1.076 114 F CA -0.817 57.197 58.000 0.023 0.000 0.928 114 F CB 1.331 40.322 39.000 -0.014 0.000 1.189 114 F HN 0.444 nan 8.300 nan 0.000 0.465 115 D N 4.088 124.636 120.400 0.247 0.000 2.390 115 D HA 0.077 4.717 4.640 -0.001 0.000 0.249 115 D C -1.682 174.728 176.300 0.183 0.000 1.144 115 D CA -1.396 52.713 54.000 0.182 0.000 0.880 115 D CB 1.780 42.654 40.800 0.124 0.000 1.182 115 D HN 0.230 nan 8.370 nan 0.000 0.451 116 P HA -0.072 nan 4.420 nan 0.000 0.237 116 P C 1.207 178.567 177.300 0.099 0.000 1.178 116 P CA 0.519 63.706 63.100 0.144 0.000 0.766 116 P CB 0.317 32.097 31.700 0.135 0.000 0.876 117 V N -2.986 116.978 119.914 0.083 0.000 3.151 117 V HA 0.075 4.194 4.120 -0.001 0.000 0.241 117 V C 2.222 178.343 176.094 0.045 0.000 1.173 117 V CA 1.345 63.677 62.300 0.052 0.000 1.154 117 V CB -1.112 30.737 31.823 0.043 0.000 0.898 117 V HN 0.089 nan 8.190 nan 0.000 0.473 118 T N -1.632 112.957 114.554 0.058 0.000 3.067 118 T HA 0.218 4.567 4.350 -0.001 0.000 0.257 118 T C 1.283 176.018 174.700 0.058 0.000 1.105 118 T CA 0.730 62.861 62.100 0.051 0.000 1.104 118 T CB -0.421 68.481 68.868 0.055 0.000 0.925 118 T HN 0.566 nan 8.240 nan 0.000 0.498 119 L N -0.416 120.855 121.223 0.080 0.000 4.367 119 L HA -0.144 4.195 4.340 -0.001 0.000 0.424 119 L C -0.002 176.982 176.870 0.191 0.000 1.152 119 L CA 0.077 54.967 54.840 0.084 0.000 0.974 119 L CB -2.005 40.038 42.059 -0.026 0.000 2.012 119 L HN 0.428 nan 8.230 nan 0.000 0.922 120 L N 1.110 122.447 121.223 0.189 0.000 2.375 120 L HA 0.398 4.738 4.340 -0.001 0.000 0.271 120 L C -1.643 175.366 176.870 0.232 0.000 1.107 120 L CA -1.813 53.140 54.840 0.189 0.000 0.806 120 L CB 0.569 42.685 42.059 0.095 0.000 1.146 120 L HN -0.236 nan 8.230 nan 0.000 0.447 121 P HA 0.037 nan 4.420 nan 0.000 0.267 121 P C 0.288 177.516 177.300 -0.119 0.000 1.209 121 P CA -0.100 62.900 63.100 -0.166 0.000 0.763 121 P CB 0.671 32.272 31.700 -0.164 0.000 0.816 122 T N -0.111 114.341 114.554 -0.169 0.000 3.023 122 T HA 0.529 4.879 4.350 -0.001 0.000 0.253 122 T C 0.461 175.083 174.700 -0.132 0.000 1.038 122 T CA -0.108 61.928 62.100 -0.107 0.000 0.962 122 T CB 0.249 69.074 68.868 -0.071 0.000 1.018 122 T HN 0.497 nan 8.240 nan 0.000 0.521 123 A N 0.729 123.437 122.820 -0.186 0.000 2.566 123 A HA 0.620 4.939 4.320 -0.001 0.000 0.297 123 A C -2.040 175.454 177.584 -0.150 0.000 1.059 123 A CA -0.699 51.251 52.037 -0.144 0.000 0.691 123 A CB 1.628 20.544 19.000 -0.140 0.000 1.282 123 A HN 0.148 nan 8.150 nan 0.000 0.401 124 D N 2.344 122.692 120.400 -0.086 0.000 2.473 124 D HA 0.518 5.157 4.640 -0.001 0.000 0.253 124 D C -1.356 174.944 176.300 -0.001 0.000 1.233 124 D CA 0.027 54.004 54.000 -0.038 0.000 0.908 124 D CB 0.901 41.655 40.800 -0.076 0.000 1.170 124 D HN 0.443 nan 8.370 nan 0.000 0.558 125 I N 2.894 123.495 120.570 0.052 0.000 2.382 125 I HA 0.212 4.381 4.170 -0.001 0.000 0.285 125 I C 0.533 176.697 176.117 0.079 0.000 1.007 125 I CA -0.753 60.580 61.300 0.056 0.000 1.142 125 I CB 1.913 39.950 38.000 0.063 0.000 1.289 125 I HN 0.220 nan 8.210 nan 0.000 0.453 126 E N 6.422 126.649 120.200 0.046 0.000 2.373 126 E HA 0.343 4.692 4.350 -0.001 0.000 0.267 126 E C -1.138 175.437 176.600 -0.042 0.000 1.032 126 E CA -0.369 56.040 56.400 0.015 0.000 0.889 126 E CB 0.939 30.625 29.700 -0.023 0.000 0.984 126 E HN 0.484 nan 8.360 nan 0.000 0.425 127 L N 6.857 128.003 121.223 -0.129 0.000 2.298 127 L HA 0.424 4.763 4.340 -0.001 0.000 0.284 127 L C -2.061 174.599 176.870 -0.350 0.000 1.013 127 L CA -2.217 52.442 54.840 -0.301 0.000 0.824 127 L CB 1.342 43.203 42.059 -0.329 0.000 1.221 127 L HN 0.452 nan 8.230 nan 0.000 0.418 128 P HA 0.121 nan 4.420 nan 0.000 0.278 128 P C -0.571 176.585 177.300 -0.240 0.000 1.238 128 P CA 0.016 62.926 63.100 -0.317 0.000 0.794 128 P CB 0.899 32.416 31.700 -0.305 0.000 0.955 129 D N 0.786 121.105 120.400 -0.135 0.000 2.981 129 D HA -0.192 4.447 4.640 -0.001 0.000 0.223 129 D C 0.253 176.516 176.300 -0.063 0.000 1.151 129 D CA 1.475 55.427 54.000 -0.081 0.000 0.827 129 D CB -1.962 38.798 40.800 -0.067 0.000 1.101 129 D HN 0.729 nan 8.370 nan 0.000 0.426 130 A N -1.062 121.708 122.820 -0.083 0.000 2.466 130 A HA -0.175 4.144 4.320 -0.001 0.000 0.295 130 A C -0.882 176.694 177.584 -0.013 0.000 1.465 130 A CA 1.015 53.017 52.037 -0.058 0.000 0.744 130 A CB -0.889 18.100 19.000 -0.018 0.000 1.098 130 A HN 0.336 nan 8.150 nan 0.000 0.402 131 P HA 0.054 nan 4.420 nan 0.000 0.261 131 P C 0.514 177.937 177.300 0.204 0.000 1.268 131 P CA 0.097 63.263 63.100 0.109 0.000 0.833 131 P CB 0.229 32.059 31.700 0.216 0.000 1.231 132 R N 0.070 120.606 120.500 0.060 0.000 2.694 132 R HA 0.236 4.575 4.340 -0.001 0.000 0.268 132 R C -0.076 176.376 176.300 0.254 0.000 1.061 132 R CA -0.396 55.763 56.100 0.098 0.000 1.133 132 R CB 0.169 30.399 30.300 -0.117 0.000 1.020 132 R HN 0.008 nan 8.270 nan 0.000 0.475 133 F N 3.839 123.869 119.950 0.133 0.000 2.390 133 F HA 0.242 4.768 4.527 -0.002 0.000 0.361 133 F C -0.581 175.224 175.800 0.008 0.000 1.124 133 F CA -1.227 56.858 58.000 0.140 0.000 1.149 133 F CB 0.259 39.440 39.000 0.302 0.000 1.160 133 F HN 0.250 nan 8.300 nan 0.000 0.501 134 L N 7.929 129.135 121.223 -0.028 0.000 2.283 134 L HA 0.557 4.897 4.340 -0.001 0.000 0.287 134 L C -0.368 176.120 176.870 -0.636 0.000 1.073 134 L CA -0.632 54.018 54.840 -0.317 0.000 0.822 134 L CB 0.866 42.858 42.059 -0.111 0.000 1.186 134 L HN 0.468 nan 8.230 nan 0.000 0.436 135 V N 2.395 121.859 119.914 -0.750 0.000 3.147 135 V HA 0.643 4.762 4.120 -0.001 0.000 0.299 135 V C 0.236 176.054 176.094 -0.460 0.000 1.302 135 V CA -0.436 61.388 62.300 -0.793 0.000 1.015 135 V CB 2.311 33.264 31.823 -1.451 0.000 1.086 135 V HN 0.724 nan 8.190 nan 0.000 0.437 136 G N 2.552 111.279 108.800 -0.122 0.000 2.391 136 G HA2 0.302 4.261 3.960 -0.001 0.000 0.234 136 G HA3 0.302 4.261 3.960 -0.001 0.000 0.234 136 G C 0.121 175.135 174.900 0.191 0.000 1.284 136 G CA 0.460 45.722 45.100 0.270 0.000 0.873 136 G HN 0.974 nan 8.290 nan 0.000 0.549 137 T N 2.742 117.548 114.554 0.421 0.000 2.752 137 T HA 0.235 4.584 4.350 -0.001 0.000 0.295 137 T C -0.742 174.305 174.700 0.578 0.000 0.923 137 T CA 0.414 62.691 62.100 0.295 0.000 1.112 137 T CB 0.089 69.102 68.868 0.241 0.000 0.884 137 T HN 0.297 nan 8.240 nan 0.000 0.525 138 Y N 3.949 124.303 120.300 0.089 0.000 2.342 138 Y HA 0.331 4.880 4.550 -0.001 0.000 0.338 138 Y C -1.778 174.090 175.900 -0.054 0.000 0.965 138 Y CA -3.595 54.431 58.100 -0.123 0.000 1.159 138 Y CB 0.861 39.213 38.460 -0.180 0.000 1.157 138 Y HN 0.452 nan 8.280 nan 0.000 0.486 139 P HA -0.181 nan 4.420 nan 0.000 0.216 139 P C 0.475 177.544 177.300 -0.385 0.000 1.154 139 P CA 1.987 64.970 63.100 -0.194 0.000 0.865 139 P CB 0.116 31.655 31.700 -0.268 0.000 0.789 140 W N -2.136 119.255 121.300 0.152 0.000 3.391 140 W HA 0.215 4.874 4.660 -0.001 0.000 0.372 140 W C 1.406 177.924 176.519 -0.001 0.000 1.171 140 W CA -0.189 57.194 57.345 0.063 0.000 1.862 140 W CB -0.380 29.082 29.460 0.003 0.000 1.048 140 W HN -0.119 nan 8.180 nan 0.000 0.726 141 M N -0.353 119.334 119.600 0.145 0.000 2.561 141 M HA 0.155 4.634 4.480 -0.001 0.000 0.238 141 M C 0.010 176.395 176.300 0.142 0.000 1.131 141 M CA 1.031 56.402 55.300 0.119 0.000 1.046 141 M CB -0.595 32.096 32.600 0.152 0.000 1.532 141 M HN -0.330 nan 8.290 nan 0.000 0.497 142 T N 0.034 114.632 114.554 0.073 0.000 3.172 142 T HA 0.469 4.818 4.350 -0.001 0.000 0.320 142 T C -0.835 173.880 174.700 0.024 0.000 1.085 142 T CA -0.487 61.667 62.100 0.090 0.000 1.052 142 T CB 2.184 71.103 68.868 0.085 0.000 1.107 142 T HN -0.004 nan 8.240 nan 0.000 0.458 143 S N 2.173 117.920 115.700 0.079 0.000 2.537 143 S HA 0.626 5.095 4.470 -0.001 0.000 0.270 143 S C -1.061 173.647 174.600 0.181 0.000 1.142 143 S CA -0.850 57.432 58.200 0.137 0.000 0.870 143 S CB 1.262 64.668 63.200 0.342 0.000 1.112 143 S HN 0.552 nan 8.310 nan 0.000 0.466 144 L N 2.476 123.832 121.223 0.220 0.000 2.325 144 L HA 0.488 4.827 4.340 -0.001 0.000 0.279 144 L C 1.004 178.042 176.870 0.280 0.000 1.054 144 L CA -0.679 54.303 54.840 0.238 0.000 0.804 144 L CB 1.321 43.512 42.059 0.220 0.000 1.200 144 L HN 0.833 nan 8.230 nan 0.000 0.436 145 T N -0.927 113.784 114.554 0.262 0.000 2.802 145 T HA 0.136 4.485 4.350 -0.001 0.000 0.305 145 T C -1.806 173.034 174.700 0.233 0.000 1.053 145 T CA -1.351 60.910 62.100 0.268 0.000 1.058 145 T CB 0.620 69.637 68.868 0.249 0.000 0.988 145 T HN 0.437 nan 8.240 nan 0.000 0.539 146 P HA -0.013 nan 4.420 nan 0.000 0.226 146 P C 0.792 178.177 177.300 0.140 0.000 1.153 146 P CA 0.806 64.007 63.100 0.169 0.000 0.777 146 P CB -0.123 31.666 31.700 0.148 0.000 0.794 147 D N -0.962 119.523 120.400 0.143 0.000 2.363 147 D HA 0.028 4.667 4.640 -0.001 0.000 0.220 147 D C 1.536 177.939 176.300 0.172 0.000 0.994 147 D CA 0.752 54.831 54.000 0.131 0.000 0.890 147 D CB -1.260 39.604 40.800 0.107 0.000 0.906 147 D HN 0.184 nan 8.370 nan 0.000 0.530 148 G N 0.671 109.602 108.800 0.217 0.000 2.168 148 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.257 148 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.257 148 G C 0.983 176.057 174.900 0.291 0.000 0.997 148 G CA 0.747 46.052 45.100 0.341 0.000 0.708 148 G HN 0.482 nan 8.290 nan 0.000 0.520 149 K N -0.654 119.851 120.400 0.175 0.000 2.361 149 K HA 0.157 4.476 4.320 -0.001 0.000 0.196 149 K C 0.589 177.243 176.600 0.090 0.000 1.039 149 K CA 1.132 57.476 56.287 0.096 0.000 1.001 149 K CB 0.368 32.916 32.500 0.079 0.000 0.795 149 K HN 0.355 nan 8.250 nan 0.000 0.495 150 T N 0.861 115.501 114.554 0.144 0.000 2.916 150 T HA 0.374 4.723 4.350 -0.001 0.000 0.298 150 T C -1.378 173.419 174.700 0.162 0.000 1.031 150 T CA -0.697 61.489 62.100 0.143 0.000 0.993 150 T CB 2.001 70.985 68.868 0.194 0.000 1.045 150 T HN 0.016 nan 8.240 nan 0.000 0.454 151 L N 4.022 125.329 121.223 0.139 0.000 2.317 151 L HA 0.755 5.095 4.340 -0.001 0.000 0.281 151 L C -1.561 175.379 176.870 0.116 0.000 1.024 151 L CA -0.885 54.048 54.840 0.154 0.000 0.810 151 L CB 0.758 42.917 42.059 0.168 0.000 1.240 151 L HN 0.582 nan 8.230 nan 0.000 0.427 152 L N 5.485 126.747 121.223 0.065 0.000 2.341 152 L HA 0.584 4.923 4.340 -0.001 0.000 0.278 152 L C -0.894 175.975 176.870 -0.001 0.000 1.005 152 L CA -0.604 54.170 54.840 -0.110 0.000 0.818 152 L CB 1.633 43.500 42.059 -0.321 0.000 1.259 152 L HN 0.596 nan 8.230 nan 0.000 0.418 153 F N 0.907 120.807 119.950 -0.083 0.000 2.603 153 F HA 0.577 5.103 4.527 -0.001 0.000 0.317 153 F C -1.137 174.679 175.800 0.027 0.000 1.066 153 F CA -1.298 56.701 58.000 -0.003 0.000 0.941 153 F CB 1.071 40.086 39.000 0.025 0.000 1.291 153 F HN 0.262 nan 8.300 nan 0.000 0.472 154 Y N 2.364 122.736 120.300 0.121 0.000 2.308 154 Y HA 0.394 4.943 4.550 -0.002 0.000 0.329 154 Y C -0.391 175.623 175.900 0.190 0.000 1.111 154 Y CA -0.362 57.759 58.100 0.035 0.000 1.179 154 Y CB 1.192 39.707 38.460 0.092 0.000 1.201 154 Y HN 0.846 nan 8.280 nan 0.000 0.483 155 Q N 5.616 125.088 119.800 -0.547 0.000 2.337 155 Q HA 0.233 4.572 4.340 -0.001 0.000 0.266 155 Q C -1.100 174.442 176.000 -0.764 0.000 1.023 155 Q CA -0.569 55.047 55.803 -0.312 0.000 0.829 155 Q CB 1.252 29.891 28.738 -0.165 0.000 1.306 155 Q HN 0.899 nan 8.270 nan 0.000 0.449 156 F N 2.075 121.680 119.950 -0.575 0.000 2.453 156 F HA 0.304 4.830 4.527 -0.002 0.000 0.284 156 F C 0.503 176.156 175.800 -0.245 0.000 1.065 156 F CA 0.165 57.833 58.000 -0.553 0.000 1.411 156 F CB 0.931 39.453 39.000 -0.797 0.000 1.131 156 F HN 0.477 nan 8.300 nan 0.000 0.582 157 S N 1.669 117.376 115.700 0.012 0.000 2.451 157 S HA 0.397 4.866 4.470 -0.001 0.000 0.301 157 S C -1.721 172.854 174.600 -0.041 0.000 1.116 157 S CA -1.485 56.710 58.200 -0.009 0.000 1.093 157 S CB 1.238 64.541 63.200 0.173 0.000 1.017 157 S HN 0.101 nan 8.310 nan 0.000 0.482 158 P HA 0.314 nan 4.420 nan 0.000 0.240 158 P C -0.187 176.995 177.300 -0.197 0.000 1.190 158 P CA 0.184 63.222 63.100 -0.103 0.000 0.781 158 P CB 0.206 31.869 31.700 -0.061 0.000 0.931 159 A N -0.175 122.496 122.820 -0.249 0.000 2.589 159 A HA 0.617 4.937 4.320 -0.001 0.000 0.296 159 A C -3.138 174.230 177.584 -0.361 0.000 1.062 159 A CA -1.635 50.229 52.037 -0.289 0.000 0.686 159 A CB 0.550 19.439 19.000 -0.184 0.000 1.282 159 A HN -0.257 nan 8.150 nan 0.000 0.404 160 P HA 0.399 nan 4.420 nan 0.000 0.264 160 P C -0.261 176.799 177.300 -0.400 0.000 1.193 160 P CA 0.767 63.574 63.100 -0.488 0.000 0.763 160 P CB 0.899 32.401 31.700 -0.330 0.000 0.810 161 A N 2.670 125.171 122.820 -0.532 0.000 2.612 161 A HA 0.612 4.931 4.320 -0.001 0.000 0.293 161 A C -1.496 175.826 177.584 -0.435 0.000 1.075 161 A CA -0.501 51.323 52.037 -0.355 0.000 0.680 161 A CB 1.209 20.052 19.000 -0.262 0.000 1.279 161 A HN 0.250 nan 8.150 nan 0.000 0.411 162 V N 1.041 120.754 119.914 -0.336 0.000 2.448 162 V HA 0.657 4.777 4.120 -0.001 0.000 0.295 162 V C 0.835 176.566 176.094 -0.604 0.000 1.025 162 V CA -0.003 62.020 62.300 -0.461 0.000 0.859 162 V CB 1.605 33.215 31.823 -0.356 0.000 0.988 162 V HN 1.341 nan 8.190 nan 0.000 0.431 163 G N 3.400 111.550 108.800 -1.083 0.000 2.395 163 G HA2 0.544 4.503 3.960 -0.001 0.000 0.283 163 G HA3 0.544 4.503 3.960 -0.001 0.000 0.283 163 G C -0.805 173.687 174.900 -0.680 0.000 1.178 163 G CA -0.301 44.170 45.100 -1.049 0.000 0.837 163 G HN 0.562 nan 8.290 nan 0.000 0.518 164 V N 2.283 121.946 119.914 -0.418 0.000 2.409 164 V HA 0.410 4.529 4.120 -0.001 0.000 0.291 164 V C -0.272 175.705 176.094 -0.195 0.000 1.020 164 V CA -0.661 61.453 62.300 -0.311 0.000 0.848 164 V CB 1.555 33.165 31.823 -0.356 0.000 0.990 164 V HN 0.508 nan 8.190 nan 0.000 0.430 165 V N 3.452 123.376 119.914 0.016 0.000 2.444 165 V HA 0.356 4.475 4.120 -0.001 0.000 0.294 165 V C -0.379 175.745 176.094 0.049 0.000 1.022 165 V CA -0.583 61.771 62.300 0.091 0.000 0.850 165 V CB 1.931 33.886 31.823 0.221 0.000 0.992 165 V HN 0.921 nan 8.190 nan 0.000 0.426 166 D N 4.420 124.831 120.400 0.018 0.000 2.374 166 D HA 0.230 4.869 4.640 -0.001 0.000 0.240 166 D C 0.960 177.259 176.300 -0.001 0.000 1.229 166 D CA 0.036 54.046 54.000 0.016 0.000 0.895 166 D CB 1.009 41.811 40.800 0.004 0.000 1.046 166 D HN 0.435 nan 8.370 nan 0.000 0.498 167 L N 2.690 123.900 121.223 -0.022 0.000 2.109 167 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 167 L C 2.190 178.988 176.870 -0.119 0.000 1.086 167 L CA 0.690 55.469 54.840 -0.102 0.000 0.760 167 L CB -0.209 41.734 42.059 -0.193 0.000 0.910 167 L HN 0.474 nan 8.230 nan 0.000 0.437 168 E N 0.459 120.612 120.200 -0.077 0.000 2.051 168 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 168 E C 2.043 178.615 176.600 -0.046 0.000 0.991 168 E CA 1.198 57.560 56.400 -0.063 0.000 0.799 168 E CB -0.123 29.561 29.700 -0.027 0.000 0.748 168 E HN 0.437 nan 8.360 nan 0.000 0.449 169 G N -0.124 108.660 108.800 -0.027 0.000 2.920 169 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.208 169 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.208 169 G C -0.120 174.771 174.900 -0.016 0.000 1.159 169 G CA 0.133 45.223 45.100 -0.017 0.000 0.784 169 G HN 0.193 nan 8.290 nan 0.000 0.535 170 K N -1.098 119.286 120.400 -0.027 0.000 3.257 170 K HA -0.101 4.218 4.320 -0.001 0.000 0.270 170 K C -0.078 176.531 176.600 0.015 0.000 0.984 170 K CA 0.279 56.553 56.287 -0.021 0.000 0.739 170 K CB -1.809 30.670 32.500 -0.036 0.000 1.351 170 K HN 0.664 nan 8.250 nan 0.000 0.463 171 A N 0.683 123.526 122.820 0.039 0.000 2.547 171 A HA 0.616 4.936 4.320 -0.001 0.000 0.297 171 A C -0.885 176.772 177.584 0.122 0.000 1.056 171 A CA -0.884 51.201 52.037 0.080 0.000 0.688 171 A CB 0.797 19.828 19.000 0.052 0.000 1.282 171 A HN 0.286 nan 8.150 nan 0.000 0.400 172 F N 2.369 122.343 119.950 0.040 0.000 2.529 172 F HA 0.324 4.850 4.527 -0.001 0.000 0.365 172 F C 1.114 176.946 175.800 0.053 0.000 1.102 172 F CA 0.660 58.699 58.000 0.065 0.000 1.271 172 F CB 0.793 39.838 39.000 0.076 0.000 1.120 172 F HN 0.671 nan 8.300 nan 0.000 0.579 173 K N 4.475 124.341 120.400 -0.890 0.000 2.214 173 K HA 0.176 4.495 4.320 -0.001 0.000 0.210 173 K C -0.153 175.968 176.600 -0.798 0.000 1.036 173 K CA 0.403 56.334 56.287 -0.593 0.000 0.958 173 K CB 0.390 32.696 32.500 -0.323 0.000 0.973 173 K HN 0.815 nan 8.250 nan 0.000 0.466 174 R N -0.882 118.940 120.500 -1.129 0.000 2.741 174 R HA 0.329 4.669 4.340 -0.001 0.000 0.276 174 R C -1.161 174.959 176.300 -0.301 0.000 1.028 174 R CA -0.821 54.984 56.100 -0.492 0.000 0.865 174 R CB 0.548 30.726 30.300 -0.202 0.000 1.268 174 R HN -0.203 nan 8.270 nan 0.000 0.475 175 M N 1.745 121.361 119.600 0.028 0.000 2.423 175 M HA 0.475 4.954 4.480 -0.001 0.000 0.335 175 M C -0.708 175.529 176.300 -0.105 0.000 1.177 175 M CA -0.822 54.460 55.300 -0.031 0.000 1.038 175 M CB 1.176 33.804 32.600 0.047 0.000 1.641 175 M HN 0.567 nan 8.290 nan 0.000 0.455 176 L N 1.925 123.052 121.223 -0.160 0.000 2.322 176 L HA 0.401 4.741 4.340 -0.001 0.000 0.281 176 L C -0.280 176.528 176.870 -0.102 0.000 1.014 176 L CA -0.925 53.847 54.840 -0.113 0.000 0.815 176 L CB 1.600 43.586 42.059 -0.121 0.000 1.247 176 L HN 0.508 nan 8.230 nan 0.000 0.421 177 D N 2.406 122.762 120.400 -0.074 0.000 2.345 177 D HA 0.395 5.035 4.640 -0.001 0.000 0.247 177 D C -0.111 176.152 176.300 -0.063 0.000 1.108 177 D CA 0.119 54.071 54.000 -0.080 0.000 0.894 177 D CB 2.043 42.805 40.800 -0.063 0.000 1.203 177 D HN 0.259 nan 8.370 nan 0.000 0.430 178 V N -0.511 119.359 119.914 -0.072 0.000 3.141 178 V HA 0.717 4.837 4.120 -0.001 0.000 0.312 178 V C -2.631 173.441 176.094 -0.037 0.000 1.157 178 V CA -1.819 60.458 62.300 -0.038 0.000 1.041 178 V CB 1.502 33.331 31.823 0.009 0.000 1.071 178 V HN 0.304 nan 8.190 nan 0.000 0.441 179 P HA 0.250 nan 4.420 nan 0.000 0.318 179 P C -0.706 176.589 177.300 -0.008 0.000 1.309 179 P CA -0.109 63.005 63.100 0.022 0.000 0.736 179 P CB 0.166 31.937 31.700 0.118 0.000 1.440 180 D N -0.233 120.179 120.400 0.020 0.000 2.541 180 D HA 0.126 4.766 4.640 -0.001 0.000 0.231 180 D C -0.613 175.715 176.300 0.046 0.000 1.163 180 D CA -0.047 53.963 54.000 0.017 0.000 1.077 180 D CB -1.290 39.556 40.800 0.077 0.000 1.110 180 D HN 0.341 nan 8.370 nan 0.000 0.499 181 C N 1.035 120.251 119.300 -0.139 0.000 3.236 181 C HA 0.824 5.283 4.460 -0.001 0.000 0.312 181 C C -1.072 173.664 174.990 -0.424 0.000 1.374 181 C CA -1.118 57.879 59.018 -0.035 0.000 1.455 181 C CB 0.768 28.588 27.740 0.132 0.000 1.834 181 C HN 0.324 nan 8.230 nan 0.000 0.460 182 Y N -1.024 119.388 120.300 0.186 0.000 2.562 182 Y HA 0.682 5.232 4.550 -0.002 0.000 0.345 182 Y C 0.028 176.020 175.900 0.153 0.000 1.045 182 Y CA 0.235 58.304 58.100 -0.051 0.000 1.028 182 Y CB 1.129 39.647 38.460 0.096 0.000 1.297 182 Y HN 1.159 nan 8.280 nan 0.000 0.463 183 H N 0.198 119.239 119.070 -0.048 0.000 4.747 183 H HA -0.069 4.486 4.556 -0.001 0.000 0.260 183 H C -1.668 173.494 175.328 -0.277 0.000 0.537 183 H CA 0.351 56.323 56.048 -0.127 0.000 0.689 183 H CB -0.274 29.456 29.762 -0.054 0.000 0.913 183 H HN 0.611 nan 8.280 nan 0.000 0.306 184 I N 2.015 122.329 120.570 -0.426 0.000 2.529 184 I HA 0.227 4.396 4.170 -0.001 0.000 0.284 184 I C -0.990 174.916 176.117 -0.352 0.000 1.088 184 I CA -0.192 60.950 61.300 -0.264 0.000 1.062 184 I CB 0.878 38.741 38.000 -0.227 0.000 1.218 184 I HN 0.232 nan 8.210 nan 0.000 0.442 185 F N 6.939 126.996 119.950 0.179 0.000 2.359 185 F HA 0.479 5.005 4.527 -0.001 0.000 0.369 185 F C -2.456 173.425 175.800 0.134 0.000 1.084 185 F CA -2.762 55.112 58.000 -0.209 0.000 1.096 185 F CB 0.833 39.311 39.000 -0.870 0.000 1.335 185 F HN 0.131 nan 8.300 nan 0.000 0.457 186 P HA 0.202 nan 4.420 nan 0.000 0.280 186 P C 0.673 178.272 177.300 0.497 0.000 1.244 186 P CA -0.067 63.339 63.100 0.509 0.000 0.784 186 P CB 1.133 33.099 31.700 0.443 0.000 0.913 187 T N -0.448 114.367 114.554 0.435 0.000 2.975 187 T HA 0.626 4.975 4.350 -0.001 0.000 0.257 187 T C 0.390 175.239 174.700 0.248 0.000 1.003 187 T CA -0.063 62.248 62.100 0.353 0.000 0.932 187 T CB 0.237 69.334 68.868 0.381 0.000 1.087 187 T HN 0.462 nan 8.240 nan 0.000 0.512 188 A N 1.204 124.165 122.820 0.235 0.000 2.564 188 A HA 0.724 5.043 4.320 -0.001 0.000 0.291 188 A C -2.513 175.156 177.584 0.143 0.000 1.102 188 A CA -1.325 50.802 52.037 0.149 0.000 0.660 188 A CB 0.363 19.420 19.000 0.095 0.000 1.283 188 A HN -0.107 nan 8.150 nan 0.000 0.430 189 P HA -0.101 nan 4.420 nan 0.000 0.218 189 P C 0.133 177.426 177.300 -0.011 0.000 1.146 189 P CA 2.091 65.230 63.100 0.064 0.000 0.813 189 P CB 0.116 31.827 31.700 0.018 0.000 0.778 190 D N -3.686 116.628 120.400 -0.144 0.000 2.599 190 D HA 0.104 4.743 4.640 -0.001 0.000 0.249 190 D C -0.444 175.654 176.300 -0.336 0.000 1.313 190 D CA -0.198 53.455 54.000 -0.578 0.000 0.815 190 D CB -0.334 40.138 40.800 -0.546 0.000 1.077 190 D HN -0.100 nan 8.370 nan 0.000 0.492 191 T N 0.455 115.077 114.554 0.114 0.000 2.993 191 T HA 0.592 4.941 4.350 -0.001 0.000 0.312 191 T C -1.008 173.892 174.700 0.333 0.000 1.115 191 T CA -0.768 61.396 62.100 0.108 0.000 1.027 191 T CB 1.394 70.262 68.868 -0.000 0.000 1.116 191 T HN 0.168 nan 8.240 nan 0.000 0.464 192 F N 0.227 120.260 119.950 0.140 0.000 2.664 192 F HA 0.918 5.444 4.527 -0.001 0.000 0.317 192 F C -1.870 173.952 175.800 0.037 0.000 1.108 192 F CA -1.841 56.272 58.000 0.189 0.000 0.957 192 F CB 0.909 40.023 39.000 0.190 0.000 1.365 192 F HN 0.388 nan 8.300 nan 0.000 0.475 193 F N 1.510 121.657 119.950 0.328 0.000 2.507 193 F HA 0.805 5.331 4.527 -0.002 0.000 0.327 193 F C 0.004 176.075 175.800 0.450 0.000 1.068 193 F CA -0.806 57.350 58.000 0.260 0.000 0.965 193 F CB 2.194 41.312 39.000 0.196 0.000 1.192 193 F HN 0.350 nan 8.300 nan 0.000 0.476 194 M N 1.245 121.175 119.600 0.549 0.000 2.631 194 M HA 0.324 4.804 4.480 -0.001 0.000 0.288 194 M C -1.208 175.477 176.300 0.641 0.000 1.260 194 M CA -0.800 54.832 55.300 0.553 0.000 0.842 194 M CB 2.789 35.621 32.600 0.386 0.000 1.743 194 M HN 0.569 nan 8.290 nan 0.000 0.461 195 H N 0.303 119.732 119.070 0.599 0.000 2.476 195 H HA 0.392 4.947 4.556 -0.001 0.000 0.328 195 H C -1.566 174.024 175.328 0.435 0.000 1.073 195 H CA -0.576 55.786 56.048 0.523 0.000 1.229 195 H CB 1.569 31.649 29.762 0.531 0.000 1.432 195 H HN 0.787 nan 8.280 nan 0.000 0.477 196 C N 5.701 124.970 119.300 -0.052 0.000 2.370 196 C HA 0.203 4.662 4.460 -0.001 0.000 0.354 196 C C 2.159 177.011 174.990 -0.231 0.000 1.218 196 C CA -0.557 58.449 59.018 -0.019 0.000 2.154 196 C CB 0.382 28.216 27.740 0.155 0.000 2.391 196 C HN 1.117 nan 8.230 nan 0.000 0.540 197 R N 1.552 122.053 120.500 0.002 0.000 2.117 197 R HA -0.151 4.188 4.340 -0.001 0.000 0.243 197 R C 1.398 177.658 176.300 -0.067 0.000 1.143 197 R CA 2.542 58.645 56.100 0.005 0.000 0.968 197 R CB -0.243 30.127 30.300 0.117 0.000 0.863 197 R HN 0.951 nan 8.270 nan 0.000 0.444 198 D N -1.446 118.912 120.400 -0.070 0.000 2.363 198 D HA 0.012 4.651 4.640 -0.001 0.000 0.226 198 D C 1.029 177.191 176.300 -0.230 0.000 1.020 198 D CA 0.980 54.911 54.000 -0.115 0.000 0.892 198 D CB 0.110 40.857 40.800 -0.088 0.000 0.900 198 D HN 0.434 nan 8.370 nan 0.000 0.531 199 G N -0.366 108.244 108.800 -0.315 0.000 2.159 199 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.227 199 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.227 199 G C 0.313 174.967 174.900 -0.410 0.000 0.986 199 G CA 0.357 45.033 45.100 -0.707 0.000 0.651 199 G HN 0.837 nan 8.290 nan 0.000 0.523 200 S N -0.538 115.156 115.700 -0.010 0.000 2.745 200 S HA 0.866 5.336 4.470 -0.001 0.000 0.292 200 S C 0.217 175.137 174.600 0.533 0.000 1.133 200 S CA -0.992 57.394 58.200 0.310 0.000 0.998 200 S CB 2.104 65.482 63.200 0.297 0.000 1.087 200 S HN 0.598 nan 8.310 nan 0.000 0.551 201 L N 0.775 122.368 121.223 0.617 0.000 2.375 201 L HA 0.737 5.076 4.340 -0.001 0.000 0.268 201 L C 0.197 177.259 176.870 0.319 0.000 1.058 201 L CA -0.938 54.217 54.840 0.525 0.000 0.803 201 L CB 1.343 43.711 42.059 0.515 0.000 1.212 201 L HN 0.909 nan 8.230 nan 0.000 0.451 202 A N 2.072 124.996 122.820 0.173 0.000 2.331 202 A HA 0.484 4.803 4.320 -0.001 0.000 0.320 202 A C -0.743 176.683 177.584 -0.263 0.000 1.138 202 A CA -0.638 51.279 52.037 -0.199 0.000 0.790 202 A CB 1.200 19.990 19.000 -0.349 0.000 1.206 202 A HN 0.678 nan 8.150 nan 0.000 0.470 203 K N 2.388 122.493 120.400 -0.491 0.000 2.211 203 K HA 0.556 4.875 4.320 -0.001 0.000 0.275 203 K C -1.366 174.830 176.600 -0.673 0.000 1.024 203 K CA -0.273 55.422 56.287 -0.988 0.000 0.887 203 K CB 0.936 32.896 32.500 -0.899 0.000 1.084 203 K HN 0.428 nan 8.250 nan 0.000 0.463 204 V N 3.395 122.827 119.914 -0.802 0.000 2.378 204 V HA 0.495 4.614 4.120 -0.001 0.000 0.288 204 V C -0.462 175.319 176.094 -0.521 0.000 1.016 204 V CA -0.945 60.939 62.300 -0.693 0.000 0.840 204 V CB 1.169 32.331 31.823 -1.102 0.000 0.994 204 V HN 0.881 nan 8.190 nan 0.000 0.431 205 A N 6.145 128.810 122.820 -0.259 0.000 2.287 205 A HA 0.950 5.269 4.320 -0.001 0.000 0.317 205 A C -0.777 176.789 177.584 -0.029 0.000 1.220 205 A CA -0.401 51.546 52.037 -0.151 0.000 0.835 205 A CB 0.597 19.500 19.000 -0.162 0.000 1.180 205 A HN 0.912 nan 8.150 nan 0.000 0.500 206 F N 0.978 120.875 119.950 -0.089 0.000 2.631 206 F HA 0.961 5.488 4.527 -0.001 0.000 0.328 206 F C 0.310 176.096 175.800 -0.023 0.000 1.067 206 F CA -0.807 57.165 58.000 -0.046 0.000 0.969 206 F CB 1.137 40.140 39.000 0.004 0.000 1.332 206 F HN 0.712 nan 8.300 nan 0.000 0.490 207 G N -0.392 108.478 108.800 0.117 0.000 3.105 207 G HA2 0.436 4.395 3.960 -0.001 0.000 0.277 207 G HA3 0.436 4.395 3.960 -0.001 0.000 0.277 207 G C -0.221 174.772 174.900 0.156 0.000 1.375 207 G CA -0.417 44.692 45.100 0.014 0.000 0.962 207 G HN 0.707 nan 8.290 nan 0.000 0.541 208 T N -0.628 113.968 114.554 0.070 0.000 2.867 208 T HA 0.065 4.414 4.350 -0.001 0.000 0.268 208 T C 0.544 175.268 174.700 0.039 0.000 1.057 208 T CA 1.777 63.913 62.100 0.059 0.000 1.136 208 T CB -0.048 68.833 68.868 0.021 0.000 0.874 208 T HN 0.482 nan 8.240 nan 0.000 0.466 209 E N -0.976 119.244 120.200 0.033 0.000 2.383 209 E HA 0.548 4.897 4.350 -0.001 0.000 0.275 209 E C -0.406 176.208 176.600 0.025 0.000 0.918 209 E CA 0.090 56.504 56.400 0.023 0.000 0.764 209 E CB 1.679 31.386 29.700 0.012 0.000 1.252 209 E HN 0.270 nan 8.360 nan 0.000 0.449 210 G N 0.937 109.749 108.800 0.019 0.000 2.515 210 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.686 210 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.686 210 G C -0.809 174.101 174.900 0.017 0.000 1.274 210 G CA -0.483 44.625 45.100 0.013 0.000 0.874 210 G HN 0.599 nan 8.290 nan 0.000 0.631 211 T N 3.687 118.245 114.554 0.007 0.000 2.853 211 T HA 0.467 4.816 4.350 -0.001 0.000 0.298 211 T C -1.226 173.478 174.700 0.007 0.000 0.978 211 T CA 0.224 62.326 62.100 0.003 0.000 1.152 211 T CB 0.840 69.705 68.868 -0.005 0.000 0.914 211 T HN 0.667 nan 8.240 nan 0.000 0.539 212 P HA 0.115 nan 4.420 nan 0.000 0.272 212 P C -0.210 177.072 177.300 -0.029 0.000 1.223 212 P CA -0.464 62.644 63.100 0.015 0.000 0.784 212 P CB 0.642 32.359 31.700 0.027 0.000 0.923 213 E N 2.111 122.281 120.200 -0.050 0.000 2.129 213 E HA 0.222 4.571 4.350 -0.001 0.000 0.283 213 E C -0.744 175.787 176.600 -0.115 0.000 1.080 213 E CA -0.328 56.031 56.400 -0.069 0.000 0.867 213 E CB -0.012 29.646 29.700 -0.072 0.000 1.056 213 E HN 0.352 nan 8.360 nan 0.000 0.404 214 I N 4.457 124.968 120.570 -0.099 0.000 2.355 214 I HA 0.211 4.381 4.170 -0.001 0.000 0.288 214 I C -0.472 175.575 176.117 -0.117 0.000 0.999 214 I CA -0.560 60.649 61.300 -0.151 0.000 1.163 214 I CB 1.967 39.891 38.000 -0.127 0.000 1.316 214 I HN 0.394 nan 8.210 nan 0.000 0.454 215 T N 4.111 118.557 114.554 -0.180 0.000 2.824 215 T HA 0.413 4.762 4.350 -0.001 0.000 0.282 215 T C -0.406 174.224 174.700 -0.117 0.000 0.993 215 T CA -0.620 61.434 62.100 -0.076 0.000 0.967 215 T CB 1.042 69.877 68.868 -0.055 0.000 0.960 215 T HN 0.361 nan 8.240 nan 0.000 0.441 216 H N 1.734 120.825 119.070 0.036 0.000 2.481 216 H HA 0.390 4.945 4.556 -0.001 0.000 0.339 216 H C 0.945 176.354 175.328 0.135 0.000 1.131 216 H CA -0.349 55.751 56.048 0.087 0.000 1.301 216 H CB 1.565 31.369 29.762 0.070 0.000 1.476 216 H HN 0.733 nan 8.280 nan 0.000 0.529 217 T N -0.162 114.581 114.554 0.314 0.000 2.732 217 T HA 0.092 4.441 4.350 -0.001 0.000 0.287 217 T C 0.543 175.426 174.700 0.304 0.000 0.993 217 T CA -0.877 61.434 62.100 0.350 0.000 0.966 217 T CB 0.929 70.114 68.868 0.529 0.000 1.047 217 T HN 0.536 nan 8.240 nan 0.000 0.527 218 E N -0.206 120.158 120.200 0.273 0.000 2.418 218 E HA 0.269 4.618 4.350 -0.001 0.000 0.261 218 E C -0.204 176.449 176.600 0.089 0.000 1.070 218 E CA -0.501 55.974 56.400 0.126 0.000 0.931 218 E CB 0.659 30.388 29.700 0.049 0.000 0.954 218 E HN 0.426 nan 8.360 nan 0.000 0.439 219 V N 4.021 123.928 119.914 -0.012 0.000 2.694 219 V HA -0.152 3.968 4.120 -0.001 0.000 0.306 219 V C 0.578 176.560 176.094 -0.187 0.000 1.054 219 V CA 1.007 63.236 62.300 -0.119 0.000 1.161 219 V CB -0.102 31.606 31.823 -0.191 0.000 0.916 219 V HN 0.674 nan 8.190 nan 0.000 0.490 220 F N 2.290 121.997 119.950 -0.406 0.000 2.798 220 F HA 0.480 5.007 4.527 -0.001 0.000 0.328 220 F C 0.210 175.868 175.800 -0.237 0.000 1.098 220 F CA -0.434 57.284 58.000 -0.470 0.000 1.172 220 F CB -0.266 38.267 39.000 -0.779 0.000 1.072 220 F HN 0.657 nan 8.300 nan 0.000 0.555 221 H N -1.323 117.346 119.070 -0.668 0.000 3.046 221 H HA 0.747 5.302 4.556 -0.001 0.000 0.361 221 H C -3.401 171.709 175.328 -0.364 0.000 1.235 221 H CA -2.352 53.391 56.048 -0.509 0.000 1.146 221 H CB 0.956 30.244 29.762 -0.789 0.000 1.859 221 H HN -0.159 nan 8.280 nan 0.000 0.548 222 P HA 0.128 nan 4.420 nan 0.000 0.276 222 P C 0.158 177.381 177.300 -0.127 0.000 1.252 222 P CA -0.436 62.563 63.100 -0.169 0.000 0.802 222 P CB 1.568 33.191 31.700 -0.130 0.000 1.035 223 E N 0.160 120.278 120.200 -0.136 0.000 2.265 223 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 223 E C 0.629 177.145 176.600 -0.141 0.000 0.996 223 E CA 1.228 57.580 56.400 -0.081 0.000 0.832 223 E CB -0.004 29.672 29.700 -0.040 0.000 0.756 223 E HN 0.553 nan 8.360 nan 0.000 0.491 224 D N 0.059 120.296 120.400 -0.271 0.000 2.368 224 D HA -0.021 4.618 4.640 -0.001 0.000 0.218 224 D C 0.139 175.835 176.300 -1.006 0.000 1.112 224 D CA -0.007 53.652 54.000 -0.568 0.000 0.834 224 D CB -0.187 40.463 40.800 -0.251 0.000 0.953 224 D HN 0.034 nan 8.370 nan 0.000 0.505 225 E N 0.270 120.021 120.200 -0.747 0.000 2.151 225 E HA 0.329 4.678 4.350 -0.001 0.000 0.275 225 E C -1.245 174.895 176.600 -0.766 0.000 0.936 225 E CA -0.732 55.264 56.400 -0.674 0.000 0.777 225 E CB 0.727 30.254 29.700 -0.289 0.000 1.108 225 E HN -0.157 nan 8.360 nan 0.000 0.401 226 F N 4.272 123.981 119.950 -0.403 0.000 2.411 226 F HA 0.342 4.869 4.527 -0.001 0.000 0.352 226 F C -0.369 175.121 175.800 -0.517 0.000 1.123 226 F CA -0.879 56.763 58.000 -0.598 0.000 1.044 226 F CB 0.760 39.056 39.000 -1.174 0.000 1.135 226 F HN 0.360 nan 8.300 nan 0.000 0.461 227 L N 4.960 126.000 121.223 -0.304 0.000 2.275 227 L HA 0.451 4.790 4.340 -0.001 0.000 0.288 227 L C 0.375 177.328 176.870 0.138 0.000 1.046 227 L CA -0.533 54.118 54.840 -0.314 0.000 0.805 227 L CB 0.765 42.148 42.059 -1.127 0.000 1.193 227 L HN 0.501 nan 8.230 nan 0.000 0.426 228 I N -0.191 120.638 120.570 0.432 0.000 3.112 228 I HA 0.113 4.283 4.170 -0.001 0.000 0.284 228 I C 0.942 177.281 176.117 0.370 0.000 1.227 228 I CA -0.132 61.426 61.300 0.430 0.000 1.369 228 I CB 0.437 38.656 38.000 0.365 0.000 1.376 228 I HN 0.528 nan 8.210 nan 0.000 0.608 229 N N 1.234 120.000 118.700 0.110 0.000 2.512 229 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 229 N C -0.171 175.005 175.510 -0.558 0.000 1.073 229 N CA 1.021 53.887 53.050 -0.306 0.000 0.911 229 N CB -0.429 37.476 38.487 -0.969 0.000 0.964 229 N HN 0.657 nan 8.380 nan 0.000 0.447 230 H N -0.087 118.831 119.070 -0.253 0.000 2.317 230 H HA 0.286 4.841 4.556 -0.002 0.000 0.231 230 H C -2.177 173.034 175.328 -0.195 0.000 1.442 230 H CA -1.739 54.189 56.048 -0.200 0.000 1.336 230 H CB 0.569 30.209 29.762 -0.203 0.000 1.533 230 H HN 0.131 nan 8.280 nan 0.000 0.522 231 P HA 0.185 nan 4.420 nan 0.000 0.272 231 P C -0.166 177.021 177.300 -0.188 0.000 1.230 231 P CA -0.386 62.351 63.100 -0.604 0.000 0.788 231 P CB 1.247 31.986 31.700 -1.602 0.000 0.949 232 A N 2.073 124.814 122.820 -0.131 0.000 2.310 232 A HA 0.487 4.806 4.320 -0.001 0.000 0.299 232 A C -1.247 176.252 177.584 -0.142 0.000 1.147 232 A CA -0.273 51.788 52.037 0.039 0.000 0.818 232 A CB 0.116 19.205 19.000 0.148 0.000 1.096 232 A HN 0.584 nan 8.150 nan 0.000 0.495 233 Y N 1.904 122.040 120.300 -0.272 0.000 2.354 233 Y HA 0.507 5.056 4.550 -0.001 0.000 0.330 233 Y C -0.210 175.572 175.900 -0.195 0.000 1.011 233 Y CA -0.913 56.851 58.100 -0.559 0.000 1.099 233 Y CB 1.968 39.655 38.460 -1.289 0.000 1.179 233 Y HN 0.562 nan 8.280 nan 0.000 0.442 234 S N 5.908 121.255 115.700 -0.589 0.000 2.466 234 S HA 0.163 4.632 4.470 -0.001 0.000 0.313 234 S C 0.959 175.088 174.600 -0.785 0.000 1.078 234 S CA -0.391 57.571 58.200 -0.397 0.000 1.115 234 S CB 0.742 63.942 63.200 0.001 0.000 1.006 234 S HN 1.009 nan 8.310 nan 0.000 0.487 235 Q N 4.180 123.485 119.800 -0.826 0.000 2.112 235 Q HA -0.151 4.188 4.340 -0.001 0.000 0.206 235 Q C 1.552 177.426 176.000 -0.211 0.000 0.987 235 Q CA 1.695 57.161 55.803 -0.562 0.000 0.858 235 Q CB 0.013 28.687 28.738 -0.106 0.000 0.905 235 Q HN 0.706 nan 8.270 nan 0.000 0.420 236 K N -0.843 119.481 120.400 -0.127 0.000 2.217 236 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 236 K C 1.688 178.262 176.600 -0.045 0.000 1.051 236 K CA 0.934 57.191 56.287 -0.049 0.000 0.952 236 K CB 0.106 32.593 32.500 -0.022 0.000 0.736 236 K HN 0.192 nan 8.250 nan 0.000 0.453 237 A N 0.349 123.130 122.820 -0.065 0.000 2.195 237 A HA 0.211 4.530 4.320 -0.001 0.000 0.210 237 A C 1.329 178.869 177.584 -0.073 0.000 1.165 237 A CA 0.658 52.682 52.037 -0.020 0.000 0.806 237 A CB -0.060 18.994 19.000 0.089 0.000 0.847 237 A HN 0.340 nan 8.150 nan 0.000 0.482 238 G N -0.502 108.217 108.800 -0.136 0.000 2.249 238 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.273 238 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.273 238 G C 0.152 174.981 174.900 -0.119 0.000 1.036 238 G CA 0.667 45.711 45.100 -0.092 0.000 0.824 238 G HN 0.729 nan 8.290 nan 0.000 0.504 239 R N -0.536 119.828 120.500 -0.227 0.000 2.343 239 R HA 0.715 5.055 4.340 -0.001 0.000 0.320 239 R C -0.511 175.616 176.300 -0.289 0.000 0.956 239 R CA -1.154 54.760 56.100 -0.311 0.000 0.836 239 R CB 0.823 30.816 30.300 -0.511 0.000 1.151 239 R HN 0.354 nan 8.270 nan 0.000 0.450 240 L N 5.511 126.559 121.223 -0.292 0.000 2.272 240 L HA 0.532 4.872 4.340 -0.001 0.000 0.289 240 L C -1.359 175.312 176.870 -0.330 0.000 1.032 240 L CA -0.482 54.133 54.840 -0.375 0.000 0.810 240 L CB 1.822 43.531 42.059 -0.584 0.000 1.205 240 L HN 0.469 nan 8.230 nan 0.000 0.422 241 V N 5.617 125.341 119.914 -0.316 0.000 2.350 241 V HA 0.366 4.485 4.120 -0.001 0.000 0.285 241 V C -1.094 174.952 176.094 -0.081 0.000 1.014 241 V CA -0.497 61.698 62.300 -0.175 0.000 0.831 241 V CB 1.411 33.119 31.823 -0.191 0.000 1.000 241 V HN 0.765 nan 8.190 nan 0.000 0.433 242 W N 8.536 129.800 121.300 -0.060 0.000 2.453 242 W HA 0.508 5.167 4.660 -0.002 0.000 0.310 242 W C -3.021 173.536 176.519 0.064 0.000 1.000 242 W CA -2.817 54.514 57.345 -0.024 0.000 1.367 242 W CB 2.246 31.671 29.460 -0.058 0.000 1.269 242 W HN 0.395 nan 8.180 nan 0.000 0.418 243 P HA 0.213 nan 4.420 nan 0.000 0.276 243 P C 0.187 177.666 177.300 0.299 0.000 1.244 243 P CA 0.454 63.714 63.100 0.266 0.000 0.801 243 P CB 1.288 33.112 31.700 0.206 0.000 1.006 244 T N -1.451 113.214 114.554 0.184 0.000 2.910 244 T HA 0.258 4.607 4.350 -0.001 0.000 0.279 244 T C 0.780 175.632 174.700 0.253 0.000 0.989 244 T CA -0.156 62.032 62.100 0.147 0.000 0.968 244 T CB 0.103 68.987 68.868 0.027 0.000 1.135 244 T HN 0.149 nan 8.240 nan 0.000 0.562 245 Y N 1.041 121.371 120.300 0.050 0.000 2.315 245 Y HA -0.029 4.520 4.550 -0.002 0.000 0.288 245 Y C 2.963 178.864 175.900 0.002 0.000 1.154 245 Y CA 1.609 59.722 58.100 0.022 0.000 1.229 245 Y CB -1.234 37.214 38.460 -0.021 0.000 0.980 245 Y HN 0.895 nan 8.280 nan 0.000 0.540 246 T N -4.609 110.032 114.554 0.146 0.000 3.107 246 T HA 0.390 4.740 4.350 -0.001 0.000 0.249 246 T C 1.742 176.479 174.700 0.062 0.000 1.096 246 T CA 0.522 62.664 62.100 0.070 0.000 1.012 246 T CB -0.086 68.793 68.868 0.020 0.000 0.977 246 T HN 0.395 nan 8.240 nan 0.000 0.527 247 G N 1.586 110.434 108.800 0.080 0.000 2.176 247 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 247 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 247 G C -0.002 174.909 174.900 0.019 0.000 0.979 247 G CA 0.118 45.257 45.100 0.064 0.000 0.641 247 G HN 0.830 nan 8.290 nan 0.000 0.530 248 K N 0.620 121.013 120.400 -0.011 0.000 2.451 248 K HA 0.429 4.749 4.320 -0.001 0.000 0.280 248 K C 0.185 176.735 176.600 -0.083 0.000 1.020 248 K CA 0.012 56.251 56.287 -0.079 0.000 1.008 248 K CB 0.043 32.462 32.500 -0.136 0.000 0.917 248 K HN 0.283 nan 8.250 nan 0.000 0.478 249 I N 5.315 125.820 120.570 -0.108 0.000 2.389 249 I HA 0.168 4.337 4.170 -0.001 0.000 0.288 249 I C -0.057 175.997 176.117 -0.106 0.000 0.999 249 I CA -0.886 60.389 61.300 -0.041 0.000 1.129 249 I CB 1.269 39.273 38.000 0.005 0.000 1.288 249 I HN 0.603 nan 8.210 nan 0.000 0.444 250 H N 6.076 125.209 119.070 0.106 0.000 2.548 250 H HA 0.374 4.930 4.556 -0.001 0.000 0.331 250 H C -0.655 174.706 175.328 0.054 0.000 1.093 250 H CA -0.165 55.955 56.048 0.119 0.000 1.367 250 H CB 1.502 31.408 29.762 0.239 0.000 1.455 250 H HN 0.510 nan 8.280 nan 0.000 0.519 251 Q N 2.486 122.351 119.800 0.108 0.000 2.340 251 Q HA 0.419 4.759 4.340 -0.001 0.000 0.268 251 Q C -0.852 175.093 176.000 -0.092 0.000 1.031 251 Q CA -0.830 54.955 55.803 -0.030 0.000 0.804 251 Q CB 2.274 30.967 28.738 -0.076 0.000 1.286 251 Q HN 0.439 nan 8.270 nan 0.000 0.448 252 I N 1.484 121.919 120.570 -0.225 0.000 2.436 252 I HA 0.179 4.348 4.170 -0.001 0.000 0.289 252 I C -0.659 175.234 176.117 -0.373 0.000 1.010 252 I CA -0.576 60.488 61.300 -0.393 0.000 1.098 252 I CB 1.714 39.374 38.000 -0.567 0.000 1.266 252 I HN 0.444 nan 8.210 nan 0.000 0.434 253 D N 6.438 126.625 120.400 -0.355 0.000 2.359 253 D HA 0.332 4.971 4.640 -0.001 0.000 0.230 253 D C 0.160 176.260 176.300 -0.334 0.000 1.118 253 D CA -0.054 53.779 54.000 -0.277 0.000 0.844 253 D CB 0.888 41.571 40.800 -0.195 0.000 1.059 253 D HN 0.492 nan 8.370 nan 0.000 0.493 254 L N 2.921 123.961 121.223 -0.306 0.000 2.667 254 L HA 0.086 4.425 4.340 -0.001 0.000 0.232 254 L C 2.018 178.798 176.870 -0.149 0.000 1.138 254 L CA -0.054 54.586 54.840 -0.333 0.000 0.921 254 L CB -0.060 41.758 42.059 -0.400 0.000 1.180 254 L HN 0.398 nan 8.230 nan 0.000 0.487 255 S N -0.803 114.831 115.700 -0.110 0.000 2.442 255 S HA -0.168 4.301 4.470 -0.001 0.000 0.236 255 S C 2.078 176.661 174.600 -0.028 0.000 1.007 255 S CA 1.138 59.308 58.200 -0.050 0.000 0.965 255 S CB -0.339 62.833 63.200 -0.046 0.000 0.773 255 S HN 0.531 nan 8.310 nan 0.000 0.504 256 S N 0.430 116.103 115.700 -0.044 0.000 2.522 256 S HA 0.391 4.860 4.470 -0.001 0.000 0.227 256 S C 1.722 176.329 174.600 0.012 0.000 0.986 256 S CA 0.724 58.913 58.200 -0.018 0.000 0.929 256 S CB -0.649 62.534 63.200 -0.029 0.000 0.769 256 S HN 1.446 nan 8.310 nan 0.000 0.529 257 G N 0.342 109.160 108.800 0.031 0.000 2.234 257 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.235 257 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.235 257 G C -0.322 174.691 174.900 0.188 0.000 0.997 257 G CA 0.186 45.353 45.100 0.111 0.000 0.623 257 G HN 0.566 nan 8.290 nan 0.000 0.514 258 D N 0.453 120.905 120.400 0.086 0.000 2.350 258 D HA 0.645 5.284 4.640 -0.001 0.000 0.238 258 D C 0.420 176.635 176.300 -0.141 0.000 0.989 258 D CA 0.359 54.426 54.000 0.111 0.000 0.921 258 D CB 1.675 42.516 40.800 0.068 0.000 1.297 258 D HN 0.582 nan 8.370 nan 0.000 0.490 259 A N 1.263 123.950 122.820 -0.222 0.000 2.409 259 A HA 0.275 4.594 4.320 -0.001 0.000 0.267 259 A C 0.147 177.405 177.584 -0.544 0.000 1.127 259 A CA 0.061 51.758 52.037 -0.566 0.000 0.795 259 A CB 0.198 18.795 19.000 -0.671 0.000 1.061 259 A HN 0.427 nan 8.150 nan 0.000 0.502 260 K N 3.298 123.349 120.400 -0.582 0.000 2.376 260 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 260 K C -1.734 174.569 176.600 -0.495 0.000 0.939 260 K CA -0.439 55.608 56.287 -0.401 0.000 0.809 260 K CB 0.746 33.121 32.500 -0.208 0.000 1.121 260 K HN 0.504 nan 8.250 nan 0.000 0.425 261 F N 4.522 124.405 119.950 -0.112 0.000 2.420 261 F HA 0.240 4.766 4.527 -0.001 0.000 0.352 261 F C 0.122 175.879 175.800 -0.070 0.000 1.108 261 F CA -0.867 57.062 58.000 -0.118 0.000 1.162 261 F CB 0.672 39.621 39.000 -0.085 0.000 1.118 261 F HN 0.241 nan 8.300 nan 0.000 0.510 262 L N 4.740 126.007 121.223 0.073 0.000 2.399 262 L HA 0.498 4.838 4.340 -0.001 0.000 0.265 262 L C -1.965 174.944 176.870 0.066 0.000 1.089 262 L CA -2.949 51.912 54.840 0.035 0.000 0.802 262 L CB -0.051 41.998 42.059 -0.018 0.000 1.180 262 L HN 0.358 nan 8.230 nan 0.000 0.454 263 P HA 0.155 nan 4.420 nan 0.000 0.262 263 P C -0.857 176.451 177.300 0.012 0.000 1.182 263 P CA -0.110 63.006 63.100 0.027 0.000 0.761 263 P CB 0.422 32.128 31.700 0.009 0.000 0.795 264 A N 3.111 125.931 122.820 -0.000 0.000 2.386 264 A HA 0.503 4.822 4.320 -0.001 0.000 0.248 264 A C 0.203 177.751 177.584 -0.060 0.000 1.082 264 A CA -0.218 51.786 52.037 -0.054 0.000 0.789 264 A CB 0.123 19.049 19.000 -0.124 0.000 1.025 264 A HN 0.476 nan 8.150 nan 0.000 0.490 265 V N -0.990 118.882 119.914 -0.071 0.000 3.001 265 V HA 0.725 4.845 4.120 -0.001 0.000 0.314 265 V C -0.618 175.435 176.094 -0.068 0.000 1.099 265 V CA -0.967 61.298 62.300 -0.058 0.000 0.989 265 V CB 2.023 33.820 31.823 -0.042 0.000 1.040 265 V HN 0.775 nan 8.190 nan 0.000 0.434 266 E N 1.753 121.918 120.200 -0.060 0.000 2.113 266 E HA 0.550 4.899 4.350 -0.001 0.000 0.273 266 E C 0.730 177.298 176.600 -0.053 0.000 0.924 266 E CA -0.086 56.281 56.400 -0.055 0.000 0.764 266 E CB 1.881 31.549 29.700 -0.054 0.000 1.104 266 E HN 0.934 nan 8.360 nan 0.000 0.406 267 A N 4.180 126.977 122.820 -0.039 0.000 2.014 267 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 267 A C 0.886 178.432 177.584 -0.064 0.000 1.163 267 A CA 0.800 52.811 52.037 -0.042 0.000 0.652 267 A CB 0.104 19.101 19.000 -0.006 0.000 0.808 267 A HN 0.500 nan 8.150 nan 0.000 0.449 268 L N -0.312 120.879 121.223 -0.052 0.000 2.330 268 L HA 0.386 4.725 4.340 -0.001 0.000 0.271 268 L C 0.110 176.928 176.870 -0.087 0.000 1.013 268 L CA -0.877 53.914 54.840 -0.083 0.000 0.816 268 L CB 2.101 44.149 42.059 -0.019 0.000 1.287 268 L HN 0.034 nan 8.230 nan 0.000 0.435 269 T N -1.242 113.237 114.554 -0.126 0.000 2.788 269 T HA 0.032 4.381 4.350 -0.001 0.000 0.287 269 T C 1.013 175.674 174.700 -0.066 0.000 1.007 269 T CA -0.550 61.490 62.100 -0.099 0.000 1.005 269 T CB 1.259 70.055 68.868 -0.121 0.000 1.012 269 T HN 0.683 nan 8.240 nan 0.000 0.530 270 E N 0.372 120.542 120.200 -0.051 0.000 2.085 270 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 270 E C 2.310 178.898 176.600 -0.019 0.000 0.994 270 E CA 1.082 57.464 56.400 -0.030 0.000 0.801 270 E CB -0.259 29.424 29.700 -0.028 0.000 0.743 270 E HN 0.709 nan 8.360 nan 0.000 0.453 271 A N 0.901 123.701 122.820 -0.033 0.000 1.902 271 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 271 A C 1.899 179.485 177.584 0.003 0.000 1.181 271 A CA 1.669 53.693 52.037 -0.020 0.000 0.623 271 A CB -0.450 18.526 19.000 -0.041 0.000 0.818 271 A HN 0.276 nan 8.150 nan 0.000 0.443 272 E N -0.583 119.589 120.200 -0.046 0.000 2.072 272 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 272 E C 2.352 179.062 176.600 0.184 0.000 0.985 272 E CA 1.031 57.426 56.400 -0.009 0.000 0.801 272 E CB -0.137 29.374 29.700 -0.314 0.000 0.750 272 E HN 0.523 nan 8.360 nan 0.000 0.452 273 R N 0.344 120.895 120.500 0.085 0.000 2.081 273 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 273 R C 2.332 178.676 176.300 0.073 0.000 1.131 273 R CA 1.099 57.252 56.100 0.087 0.000 0.960 273 R CB -0.284 30.037 30.300 0.035 0.000 0.856 273 R HN 0.099 nan 8.270 nan 0.000 0.436 274 A N 0.846 123.699 122.820 0.054 0.000 2.070 274 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 274 A C 1.442 179.059 177.584 0.056 0.000 1.159 274 A CA 1.610 53.671 52.037 0.040 0.000 0.656 274 A CB -0.143 18.872 19.000 0.025 0.000 0.800 274 A HN 0.184 nan 8.150 nan 0.000 0.453 275 D N -2.143 118.321 120.400 0.106 0.000 2.342 275 D HA 0.318 4.957 4.640 -0.001 0.000 0.221 275 D C 1.067 177.403 176.300 0.059 0.000 1.101 275 D CA 0.884 54.948 54.000 0.108 0.000 0.837 275 D CB -0.076 40.836 40.800 0.186 0.000 0.938 275 D HN 0.477 nan 8.370 nan 0.000 0.508 276 G N -0.024 108.808 108.800 0.054 0.000 2.141 276 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.231 276 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.231 276 G C -0.142 174.705 174.900 -0.088 0.000 0.984 276 G CA -0.291 44.786 45.100 -0.038 0.000 0.660 276 G HN 0.173 nan 8.290 nan 0.000 0.525 277 W N 0.946 122.216 121.300 -0.050 0.000 2.253 277 W HA 0.719 5.378 4.660 -0.001 0.000 0.322 277 W C 1.093 177.592 176.519 -0.033 0.000 1.342 277 W CA -0.024 57.288 57.345 -0.054 0.000 1.218 277 W CB 0.486 29.897 29.460 -0.082 0.000 1.205 277 W HN 0.199 nan 8.180 nan 0.000 0.551 278 R N 3.585 124.182 120.500 0.162 0.000 2.710 278 R HA 0.359 4.698 4.340 -0.001 0.000 0.270 278 R C -2.574 173.805 176.300 0.131 0.000 1.021 278 R CA -2.091 54.078 56.100 0.114 0.000 0.889 278 R CB 1.850 32.171 30.300 0.035 0.000 1.243 278 R HN 0.098 nan 8.270 nan 0.000 0.464 279 P HA 0.233 nan 4.420 nan 0.000 0.272 279 P C -0.565 176.801 177.300 0.109 0.000 1.240 279 P CA -0.138 63.044 63.100 0.137 0.000 0.791 279 P CB 0.911 32.694 31.700 0.138 0.000 0.978 280 G N -1.451 107.420 108.800 0.119 0.000 2.702 280 G HA2 0.599 4.558 3.960 -0.001 0.000 0.296 280 G HA3 0.599 4.558 3.960 -0.001 0.000 0.296 280 G C -0.720 174.249 174.900 0.116 0.000 1.463 280 G CA 0.018 45.180 45.100 0.102 0.000 0.890 280 G HN 0.817 nan 8.290 nan 0.000 0.534 281 G N -0.284 108.589 108.800 0.122 0.000 2.295 281 G HA2 0.106 4.065 3.960 -0.001 0.000 0.155 281 G HA3 0.106 4.065 3.960 -0.001 0.000 0.155 281 G C 0.220 175.249 174.900 0.215 0.000 1.307 281 G CA 0.466 45.659 45.100 0.155 0.000 1.140 281 G HN 1.095 nan 8.290 nan 0.000 0.470 282 W N 0.392 121.639 121.300 -0.087 0.000 4.252 282 W HA 0.331 4.990 4.660 -0.001 0.000 0.192 282 W C 0.261 176.504 176.519 -0.460 0.000 2.591 282 W CA 0.538 57.710 57.345 -0.288 0.000 2.174 282 W CB 0.113 29.448 29.460 -0.208 0.000 1.743 282 W HN 0.453 nan 8.180 nan 0.000 0.516 283 Q N 2.613 122.333 119.800 -0.134 0.000 2.641 283 Q HA -0.000 4.339 4.340 -0.001 0.000 0.225 283 Q C 0.802 176.850 176.000 0.080 0.000 1.309 283 Q CA 0.240 56.023 55.803 -0.034 0.000 0.935 283 Q CB 0.735 29.565 28.738 0.152 0.000 1.557 283 Q HN 0.360 nan 8.270 nan 0.000 0.563 284 Q N 0.216 120.056 119.800 0.067 0.000 2.369 284 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 284 Q C 0.327 176.418 176.000 0.152 0.000 0.963 284 Q CA 0.493 56.368 55.803 0.121 0.000 0.894 284 Q CB 0.654 29.465 28.738 0.122 0.000 0.965 284 Q HN 0.342 nan 8.270 nan 0.000 0.475 285 V N -0.464 119.546 119.914 0.160 0.000 2.789 285 V HA 0.794 4.913 4.120 -0.001 0.000 0.311 285 V C -1.720 174.506 176.094 0.221 0.000 1.073 285 V CA -0.703 61.709 62.300 0.186 0.000 0.921 285 V CB 1.876 33.791 31.823 0.153 0.000 1.009 285 V HN 0.063 nan 8.190 nan 0.000 0.426 286 A N 4.960 127.952 122.820 0.287 0.000 2.423 286 A HA 0.899 5.218 4.320 -0.001 0.000 0.304 286 A C -1.990 175.868 177.584 0.457 0.000 1.104 286 A CA -0.576 51.648 52.037 0.312 0.000 0.757 286 A CB 1.808 20.924 19.000 0.193 0.000 1.313 286 A HN 1.360 nan 8.150 nan 0.000 0.423 287 Y N 1.348 121.792 120.300 0.240 0.000 2.406 287 Y HA 0.471 5.020 4.550 -0.001 0.000 0.340 287 Y C -0.761 175.287 175.900 0.248 0.000 0.975 287 Y CA -0.650 57.599 58.100 0.249 0.000 1.056 287 Y CB 1.424 39.953 38.460 0.116 0.000 1.210 287 Y HN 0.800 nan 8.280 nan 0.000 0.448 288 H N 7.161 126.002 119.070 -0.382 0.000 2.556 288 H HA 0.305 4.860 4.556 -0.001 0.000 0.310 288 H C 0.852 175.753 175.328 -0.713 0.000 1.057 288 H CA -0.010 55.839 56.048 -0.332 0.000 1.264 288 H CB 1.219 30.972 29.762 -0.014 0.000 1.404 288 H HN 1.036 nan 8.280 nan 0.000 0.462 289 R N 3.531 123.655 120.500 -0.628 0.000 2.070 289 R HA -0.125 4.214 4.340 -0.001 0.000 0.233 289 R C 1.822 178.043 176.300 -0.133 0.000 1.137 289 R CA 1.773 57.662 56.100 -0.353 0.000 0.945 289 R CB -0.160 30.061 30.300 -0.132 0.000 0.845 289 R HN 0.628 nan 8.270 nan 0.000 0.430 290 A N 0.408 123.192 122.820 -0.062 0.000 2.015 290 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 290 A C 1.999 179.671 177.584 0.146 0.000 1.163 290 A CA 0.981 53.069 52.037 0.085 0.000 0.646 290 A CB -0.194 18.878 19.000 0.120 0.000 0.806 290 A HN 0.375 nan 8.150 nan 0.000 0.448 291 L N -1.344 120.049 121.223 0.283 0.000 2.567 291 L HA 0.083 4.422 4.340 -0.001 0.000 0.225 291 L C 0.260 177.134 176.870 0.006 0.000 1.119 291 L CA 0.182 55.061 54.840 0.065 0.000 0.871 291 L CB -0.099 41.898 42.059 -0.102 0.000 1.036 291 L HN 0.296 nan 8.230 nan 0.000 0.459 292 D N 1.844 122.223 120.400 -0.036 0.000 2.737 292 D HA -0.211 4.428 4.640 -0.001 0.000 0.238 292 D C 0.082 176.380 176.300 -0.003 0.000 1.157 292 D CA 0.747 54.734 54.000 -0.021 0.000 0.694 292 D CB -0.285 40.565 40.800 0.083 0.000 1.021 292 D HN 0.271 nan 8.370 nan 0.000 0.420 293 R N 0.268 120.699 120.500 -0.116 0.000 2.686 293 R HA 0.725 5.064 4.340 -0.001 0.000 0.286 293 R C -0.147 176.103 176.300 -0.083 0.000 0.969 293 R CA -0.929 55.090 56.100 -0.135 0.000 0.898 293 R CB 1.504 31.656 30.300 -0.246 0.000 1.183 293 R HN 0.111 nan 8.270 nan 0.000 0.456 294 I N 2.581 123.054 120.570 -0.160 0.000 2.474 294 I HA 0.368 4.537 4.170 -0.001 0.000 0.294 294 I C -1.169 174.786 176.117 -0.269 0.000 1.005 294 I CA -0.803 60.514 61.300 0.028 0.000 1.113 294 I CB 1.458 39.516 38.000 0.097 0.000 1.289 294 I HN 0.448 nan 8.210 nan 0.000 0.436 295 Y N 6.168 126.528 120.300 0.099 0.000 2.350 295 Y HA 0.654 5.203 4.550 -0.001 0.000 0.338 295 Y C -0.661 175.291 175.900 0.087 0.000 0.961 295 Y CA -0.869 57.273 58.100 0.069 0.000 1.100 295 Y CB 1.815 40.331 38.460 0.095 0.000 1.179 295 Y HN 0.320 nan 8.280 nan 0.000 0.454 296 L N 4.016 125.343 121.223 0.174 0.000 2.409 296 L HA 0.571 4.910 4.340 -0.001 0.000 0.272 296 L C -1.510 175.459 176.870 0.165 0.000 0.980 296 L CA -0.557 54.376 54.840 0.155 0.000 0.826 296 L CB 1.548 43.672 42.059 0.108 0.000 1.268 296 L HN 0.657 nan 8.230 nan 0.000 0.407 297 L N 5.912 127.241 121.223 0.176 0.000 2.361 297 L HA 0.554 4.893 4.340 -0.001 0.000 0.278 297 L C -0.376 176.618 176.870 0.207 0.000 1.113 297 L CA -0.298 54.656 54.840 0.189 0.000 0.849 297 L CB 0.987 43.146 42.059 0.167 0.000 1.155 297 L HN 0.601 nan 8.230 nan 0.000 0.452 298 V N 0.289 120.370 119.914 0.279 0.000 3.078 298 V HA 0.779 4.899 4.120 -0.001 0.000 0.311 298 V C -1.078 175.280 176.094 0.440 0.000 1.138 298 V CA -0.674 61.824 62.300 0.329 0.000 1.007 298 V CB 2.415 34.447 31.823 0.347 0.000 1.045 298 V HN 0.695 nan 8.190 nan 0.000 0.432 299 D N 0.169 120.736 120.400 0.277 0.000 2.725 299 D HA 0.225 4.864 4.640 -0.001 0.000 0.292 299 D C -1.641 174.332 176.300 -0.544 0.000 1.288 299 D CA -0.471 53.507 54.000 -0.036 0.000 0.784 299 D CB 2.478 43.331 40.800 0.089 0.000 1.308 299 D HN 0.901 nan 8.370 nan 0.000 0.429 300 Q N 1.275 120.481 119.800 -0.990 0.000 2.294 300 Q HA 0.466 4.805 4.340 -0.001 0.000 0.257 300 Q C -0.655 175.120 176.000 -0.374 0.000 0.955 300 Q CA -0.171 55.109 55.803 -0.873 0.000 0.936 300 Q CB 0.653 28.812 28.738 -0.965 0.000 1.188 300 Q HN 0.422 nan 8.270 nan 0.000 0.420 301 R N 1.270 121.626 120.500 -0.239 0.000 2.663 301 R HA 0.343 4.682 4.340 -0.001 0.000 0.267 301 R C -1.536 174.714 176.300 -0.084 0.000 1.038 301 R CA -1.017 55.011 56.100 -0.121 0.000 0.886 301 R CB 0.571 30.829 30.300 -0.071 0.000 1.249 301 R HN 0.508 nan 8.270 nan 0.000 0.463 302 D N 0.625 120.999 120.400 -0.044 0.000 2.400 302 D HA -0.078 4.562 4.640 -0.001 0.000 0.238 302 D C 0.998 177.269 176.300 -0.048 0.000 1.157 302 D CA 0.142 54.129 54.000 -0.022 0.000 0.889 302 D CB 1.132 41.953 40.800 0.035 0.000 1.199 302 D HN 0.686 nan 8.370 nan 0.000 0.436 303 E N 1.604 121.728 120.200 -0.126 0.000 2.265 303 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 303 E C 0.555 176.910 176.600 -0.408 0.000 0.996 303 E CA 0.771 56.985 56.400 -0.310 0.000 0.832 303 E CB -0.183 29.240 29.700 -0.462 0.000 0.756 303 E HN 0.654 nan 8.360 nan 0.000 0.491 304 W N 0.668 122.038 121.300 0.116 0.000 3.194 304 W HA 0.298 4.957 4.660 -0.001 0.000 0.408 304 W C 0.425 177.025 176.519 0.135 0.000 1.072 304 W CA -1.011 56.451 57.345 0.195 0.000 1.953 304 W CB 0.819 30.363 29.460 0.140 0.000 1.091 304 W HN -0.179 nan 8.180 nan 0.000 0.699 305 R N 0.874 121.491 120.500 0.195 0.000 2.831 305 R HA 0.069 4.408 4.340 -0.001 0.000 0.337 305 R C 1.375 177.685 176.300 0.017 0.000 1.200 305 R CA 0.007 56.149 56.100 0.070 0.000 1.088 305 R CB -1.114 29.211 30.300 0.043 0.000 1.397 305 R HN 0.496 nan 8.270 nan 0.000 0.581 306 H N -1.032 118.007 119.070 -0.052 0.000 2.559 306 H HA 0.125 4.680 4.556 -0.001 0.000 0.273 306 H C 0.194 175.507 175.328 -0.024 0.000 1.000 306 H CA 0.404 56.370 56.048 -0.137 0.000 1.195 306 H CB 0.347 29.828 29.762 -0.469 0.000 1.368 306 H HN 0.052 nan 8.280 nan 0.000 0.592 307 K N 1.566 121.853 120.400 -0.189 0.000 2.399 307 K HA 0.086 4.405 4.320 -0.001 0.000 0.204 307 K C 0.345 176.977 176.600 0.053 0.000 1.023 307 K CA 0.149 56.441 56.287 0.009 0.000 1.127 307 K CB 0.893 33.412 32.500 0.031 0.000 0.856 307 K HN 0.327 nan 8.250 nan 0.000 0.514 308 T N -1.054 113.514 114.554 0.024 0.000 2.828 308 T HA 0.453 4.803 4.350 -0.001 0.000 0.290 308 T C 0.625 175.362 174.700 0.061 0.000 1.019 308 T CA -0.931 61.191 62.100 0.036 0.000 1.031 308 T CB 1.394 70.274 68.868 0.020 0.000 1.001 308 T HN 0.102 nan 8.240 nan 0.000 0.531 309 A N 1.601 124.455 122.820 0.057 0.000 2.448 309 A HA 0.537 4.856 4.320 -0.001 0.000 0.239 309 A C 0.563 178.191 177.584 0.073 0.000 1.080 309 A CA -0.526 51.553 52.037 0.070 0.000 0.779 309 A CB -0.196 18.839 19.000 0.058 0.000 1.026 309 A HN 0.849 nan 8.150 nan 0.000 0.499 310 S N -0.744 115.011 115.700 0.092 0.000 2.600 310 S HA 0.568 5.038 4.470 -0.001 0.000 0.300 310 S C 0.491 175.137 174.600 0.078 0.000 1.087 310 S CA -0.695 57.577 58.200 0.120 0.000 0.965 310 S CB 1.734 65.038 63.200 0.173 0.000 1.089 310 S HN 0.633 nan 8.310 nan 0.000 0.496 311 R N -0.090 120.450 120.500 0.067 0.000 2.472 311 R HA 0.346 4.685 4.340 -0.001 0.000 0.279 311 R C -1.145 174.807 176.300 -0.581 0.000 0.953 311 R CA 0.237 56.180 56.100 -0.262 0.000 1.088 311 R CB 0.324 30.380 30.300 -0.407 0.000 1.197 311 R HN 0.415 nan 8.270 nan 0.000 0.536 312 F N -0.757 119.281 119.950 0.147 0.000 2.588 312 F HA 0.459 4.985 4.527 -0.002 0.000 0.310 312 F C -0.335 175.555 175.800 0.150 0.000 1.082 312 F CA -1.226 56.880 58.000 0.177 0.000 0.929 312 F CB 1.862 41.031 39.000 0.282 0.000 1.254 312 F HN -0.427 nan 8.300 nan 0.000 0.455 313 V N 2.957 123.052 119.914 0.303 0.000 2.588 313 V HA 0.608 4.727 4.120 -0.001 0.000 0.304 313 V C -0.807 175.309 176.094 0.038 0.000 1.042 313 V CA -0.957 61.463 62.300 0.199 0.000 0.877 313 V CB 2.049 34.014 31.823 0.237 0.000 0.996 313 V HN 0.624 nan 8.190 nan 0.000 0.425 314 V N 3.504 123.414 119.914 -0.006 0.000 2.472 314 V HA 0.815 4.935 4.120 -0.001 0.000 0.290 314 V C -0.383 175.587 176.094 -0.208 0.000 1.037 314 V CA -0.585 61.625 62.300 -0.149 0.000 0.908 314 V CB 1.544 33.295 31.823 -0.119 0.000 0.985 314 V HN 0.486 nan 8.190 nan 0.000 0.454 315 V N 6.157 125.862 119.914 -0.349 0.000 2.495 315 V HA 0.703 4.823 4.120 -0.001 0.000 0.298 315 V C -0.152 175.737 176.094 -0.341 0.000 1.031 315 V CA -0.411 61.620 62.300 -0.449 0.000 0.871 315 V CB 1.267 32.768 31.823 -0.536 0.000 0.988 315 V HN 1.030 nan 8.190 nan 0.000 0.432 316 L N 0.591 121.620 121.223 -0.322 0.000 2.424 316 L HA 0.744 5.083 4.340 -0.001 0.000 0.258 316 L C -0.624 176.144 176.870 -0.170 0.000 0.995 316 L CA -0.768 53.951 54.840 -0.201 0.000 0.821 316 L CB 2.148 44.126 42.059 -0.136 0.000 1.383 316 L HN 0.481 nan 8.230 nan 0.000 0.410 317 D N 1.237 121.569 120.400 -0.113 0.000 2.348 317 D HA 0.267 4.906 4.640 -0.001 0.000 0.253 317 D C 0.786 177.070 176.300 -0.027 0.000 1.161 317 D CA 0.446 54.405 54.000 -0.069 0.000 0.876 317 D CB 2.278 43.044 40.800 -0.056 0.000 1.160 317 D HN 0.802 nan 8.370 nan 0.000 0.459 318 A N 4.875 127.710 122.820 0.024 0.000 2.066 318 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 318 A C 1.921 179.526 177.584 0.034 0.000 1.157 318 A CA 0.897 52.973 52.037 0.065 0.000 0.670 318 A CB 0.012 19.138 19.000 0.210 0.000 0.804 318 A HN 0.636 nan 8.150 nan 0.000 0.453 319 K N -0.642 119.772 120.400 0.024 0.000 2.137 319 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 319 K C 1.795 178.393 176.600 -0.004 0.000 1.052 319 K CA 1.621 57.914 56.287 0.011 0.000 0.961 319 K CB -0.085 32.421 32.500 0.010 0.000 0.741 319 K HN 0.636 nan 8.250 nan 0.000 0.452 320 T N -3.809 110.737 114.554 -0.013 0.000 2.971 320 T HA 0.222 4.571 4.350 -0.001 0.000 0.252 320 T C 1.481 176.163 174.700 -0.030 0.000 1.022 320 T CA 0.423 62.510 62.100 -0.022 0.000 0.980 320 T CB 0.745 69.597 68.868 -0.026 0.000 1.044 320 T HN 0.288 nan 8.240 nan 0.000 0.501 321 G N 1.888 110.667 108.800 -0.034 0.000 2.184 321 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 321 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 321 G C -0.110 174.754 174.900 -0.060 0.000 0.975 321 G CA 0.438 45.511 45.100 -0.045 0.000 0.642 321 G HN 0.984 nan 8.290 nan 0.000 0.536 322 E N 0.475 120.639 120.200 -0.060 0.000 2.360 322 E HA 0.356 4.705 4.350 -0.001 0.000 0.269 322 E C 0.764 177.308 176.600 -0.093 0.000 1.022 322 E CA -0.729 55.629 56.400 -0.070 0.000 0.887 322 E CB 0.356 30.021 29.700 -0.059 0.000 0.990 322 E HN 0.434 nan 8.360 nan 0.000 0.426 323 R N 4.536 124.973 120.500 -0.105 0.000 2.442 323 R HA 0.082 4.421 4.340 -0.001 0.000 0.291 323 R C 0.518 176.738 176.300 -0.134 0.000 1.069 323 R CA -0.095 55.925 56.100 -0.134 0.000 1.022 323 R CB 0.442 30.655 30.300 -0.144 0.000 0.976 323 R HN 0.743 nan 8.270 nan 0.000 0.443 324 L N 3.119 124.243 121.223 -0.165 0.000 2.408 324 L HA 0.369 4.708 4.340 -0.001 0.000 0.215 324 L C 0.504 177.277 176.870 -0.161 0.000 1.081 324 L CA 0.331 55.083 54.840 -0.147 0.000 0.840 324 L CB 0.300 42.267 42.059 -0.152 0.000 1.002 324 L HN 0.762 nan 8.230 nan 0.000 0.468 325 A N 0.005 122.672 122.820 -0.255 0.000 2.597 325 A HA 0.528 4.847 4.320 -0.001 0.000 0.292 325 A C -1.405 175.941 177.584 -0.396 0.000 1.057 325 A CA -0.580 51.273 52.037 -0.307 0.000 0.674 325 A CB 1.420 20.152 19.000 -0.447 0.000 1.278 325 A HN -0.048 nan 8.150 nan 0.000 0.416 326 K N 1.602 121.837 120.400 -0.274 0.000 2.559 326 K HA 0.599 4.918 4.320 -0.001 0.000 0.249 326 K C -1.749 174.872 176.600 0.035 0.000 0.958 326 K CA -0.413 55.755 56.287 -0.199 0.000 0.901 326 K CB 0.491 32.907 32.500 -0.141 0.000 1.124 326 K HN 0.440 nan 8.250 nan 0.000 0.437 327 F N 2.316 122.334 119.950 0.114 0.000 2.396 327 F HA 0.255 4.781 4.527 -0.002 0.000 0.343 327 F C 0.630 176.507 175.800 0.128 0.000 1.104 327 F CA -0.826 57.233 58.000 0.099 0.000 1.161 327 F CB 1.068 40.097 39.000 0.049 0.000 1.146 327 F HN 0.400 nan 8.300 nan 0.000 0.522 328 E N 4.017 124.383 120.200 0.276 0.000 2.152 328 E HA 0.132 4.481 4.350 -0.001 0.000 0.285 328 E C 0.537 177.072 176.600 -0.109 0.000 1.043 328 E CA -0.297 56.093 56.400 -0.016 0.000 0.839 328 E CB 0.954 30.676 29.700 0.036 0.000 1.069 328 E HN 0.490 nan 8.360 nan 0.000 0.399 329 M N 1.116 120.573 119.600 -0.239 0.000 2.349 329 M HA 0.029 4.508 4.480 -0.001 0.000 0.266 329 M C 1.524 177.721 176.300 -0.170 0.000 1.076 329 M CA 0.995 56.200 55.300 -0.158 0.000 1.126 329 M CB -0.852 31.642 32.600 -0.175 0.000 1.392 329 M HN 0.903 nan 8.290 nan 0.000 0.440 330 G N 0.531 109.133 108.800 -0.330 0.000 2.162 330 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 330 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 330 G C -0.024 174.356 174.900 -0.866 0.000 0.976 330 G CA 0.754 45.563 45.100 -0.484 0.000 0.655 330 G HN 0.563 nan 8.290 nan 0.000 0.533 331 H N -1.090 117.809 119.070 -0.285 0.000 2.990 331 H HA 0.539 5.095 4.556 -0.001 0.000 0.343 331 H C -0.873 174.356 175.328 -0.165 0.000 1.270 331 H CA -0.974 54.901 56.048 -0.288 0.000 1.118 331 H CB 0.970 30.362 29.762 -0.617 0.000 1.861 331 H HN 0.044 nan 8.280 nan 0.000 0.544 332 E N 2.012 122.249 120.200 0.062 0.000 2.003 332 E HA 0.136 4.485 4.350 -0.001 0.000 0.279 332 E C -0.328 176.326 176.600 0.089 0.000 1.132 332 E CA -0.106 56.325 56.400 0.051 0.000 0.888 332 E CB 0.518 30.252 29.700 0.057 0.000 1.056 332 E HN 0.253 nan 8.360 nan 0.000 0.399 333 I N 2.792 123.409 120.570 0.077 0.000 2.377 333 I HA 0.133 4.302 4.170 -0.001 0.000 0.293 333 I C 1.124 177.306 176.117 0.109 0.000 0.987 333 I CA -0.328 61.037 61.300 0.109 0.000 1.185 333 I CB 1.304 39.362 38.000 0.098 0.000 1.341 333 I HN 0.356 nan 8.210 nan 0.000 0.455 334 D N 2.893 123.362 120.400 0.115 0.000 2.323 334 D HA 0.066 4.705 4.640 -0.001 0.000 0.218 334 D C 0.132 176.527 176.300 0.158 0.000 0.973 334 D CA 0.792 54.869 54.000 0.127 0.000 0.890 334 D CB 0.952 41.808 40.800 0.095 0.000 1.011 334 D HN 0.381 nan 8.370 nan 0.000 0.499 335 S N 0.091 115.881 115.700 0.151 0.000 2.549 335 S HA 0.596 5.065 4.470 -0.001 0.000 0.280 335 S C -0.307 174.390 174.600 0.161 0.000 1.109 335 S CA -0.765 57.536 58.200 0.168 0.000 0.905 335 S CB 2.381 65.695 63.200 0.190 0.000 1.081 335 S HN 0.149 nan 8.310 nan 0.000 0.477 336 I N 0.327 120.997 120.570 0.167 0.000 2.892 336 I HA 0.799 4.968 4.170 -0.001 0.000 0.306 336 I C -0.689 175.536 176.117 0.181 0.000 1.078 336 I CA -0.661 60.741 61.300 0.170 0.000 1.032 336 I CB 2.238 40.330 38.000 0.153 0.000 1.229 336 I HN 0.471 nan 8.210 nan 0.000 0.435 337 N N 1.464 120.282 118.700 0.196 0.000 3.020 337 N HA 0.719 5.458 4.740 -0.001 0.000 0.248 337 N C -1.689 173.918 175.510 0.160 0.000 1.480 337 N CA -0.307 52.860 53.050 0.195 0.000 0.874 337 N CB 2.630 41.255 38.487 0.231 0.000 1.433 337 N HN 0.756 nan 8.380 nan 0.000 0.530 338 V N -1.281 118.698 119.914 0.109 0.000 3.040 338 V HA 0.774 4.893 4.120 -0.001 0.000 0.312 338 V C 0.347 176.524 176.094 0.139 0.000 1.115 338 V CA -0.876 61.413 62.300 -0.018 0.000 0.998 338 V CB 1.057 32.752 31.823 -0.215 0.000 1.042 338 V HN 0.763 nan 8.190 nan 0.000 0.433 339 S N 1.654 117.399 115.700 0.076 0.000 2.585 339 S HA 0.312 4.781 4.470 -0.001 0.000 0.273 339 S C 0.282 174.935 174.600 0.088 0.000 1.339 339 S CA -0.385 57.909 58.200 0.156 0.000 1.028 339 S CB 1.115 64.387 63.200 0.120 0.000 0.906 339 S HN 0.815 nan 8.310 nan 0.000 0.528 340 Q N 1.045 120.852 119.800 0.011 0.000 2.220 340 Q HA 0.152 4.491 4.340 -0.001 0.000 0.205 340 Q C -0.242 175.708 176.000 -0.085 0.000 0.865 340 Q CA -0.089 55.590 55.803 -0.206 0.000 0.960 340 Q CB -0.061 28.563 28.738 -0.190 0.000 1.097 340 Q HN 0.886 nan 8.270 nan 0.000 0.493 341 D N -0.112 120.340 120.400 0.086 0.000 2.478 341 D HA 0.123 4.762 4.640 -0.001 0.000 0.269 341 D C 0.088 176.505 176.300 0.196 0.000 1.232 341 D CA -0.490 53.575 54.000 0.108 0.000 1.059 341 D CB 0.789 41.631 40.800 0.070 0.000 1.104 341 D HN -0.153 nan 8.370 nan 0.000 0.566 342 E N -0.782 119.483 120.200 0.109 0.000 2.373 342 E HA 0.119 4.468 4.350 -0.001 0.000 0.263 342 E C -0.332 176.288 176.600 0.032 0.000 1.073 342 E CA -0.457 55.986 56.400 0.072 0.000 0.894 342 E CB 0.514 30.240 29.700 0.042 0.000 1.008 342 E HN 0.305 nan 8.360 nan 0.000 0.420 343 K N 0.300 120.695 120.400 -0.009 0.000 3.257 343 K HA -0.140 4.179 4.320 -0.001 0.000 0.270 343 K C -2.392 174.190 176.600 -0.031 0.000 0.984 343 K CA -0.117 56.154 56.287 -0.026 0.000 0.739 343 K CB -1.392 31.098 32.500 -0.015 0.000 1.351 343 K HN 0.409 nan 8.250 nan 0.000 0.463 344 P HA 0.027 nan 4.420 nan 0.000 0.270 344 P C 0.211 177.439 177.300 -0.119 0.000 1.223 344 P CA 0.017 63.097 63.100 -0.034 0.000 0.785 344 P CB 0.644 32.349 31.700 0.008 0.000 0.923 345 L N 1.293 122.386 121.223 -0.216 0.000 2.334 345 L HA 0.348 4.687 4.340 -0.001 0.000 0.277 345 L C 0.513 177.075 176.870 -0.514 0.000 1.075 345 L CA -1.043 53.567 54.840 -0.383 0.000 0.804 345 L CB 0.814 42.517 42.059 -0.593 0.000 1.174 345 L HN 0.262 nan 8.230 nan 0.000 0.438 346 L N 3.247 124.248 121.223 -0.370 0.000 2.272 346 L HA 0.414 4.753 4.340 -0.001 0.000 0.289 346 L C -1.090 175.655 176.870 -0.208 0.000 1.032 346 L CA 0.058 54.729 54.840 -0.281 0.000 0.810 346 L CB 0.641 42.639 42.059 -0.102 0.000 1.205 346 L HN 0.205 nan 8.230 nan 0.000 0.422 347 Y N 4.163 124.485 120.300 0.036 0.000 2.320 347 Y HA 0.699 5.248 4.550 -0.001 0.000 0.334 347 Y C 0.360 176.312 175.900 0.088 0.000 1.055 347 Y CA -0.535 57.610 58.100 0.075 0.000 1.143 347 Y CB 1.783 40.272 38.460 0.048 0.000 1.193 347 Y HN 0.745 nan 8.280 nan 0.000 0.477 348 A N 4.561 127.562 122.820 0.302 0.000 2.466 348 A HA 0.579 4.898 4.320 -0.001 0.000 0.291 348 A C -1.759 175.978 177.584 0.256 0.000 1.234 348 A CA -0.573 51.602 52.037 0.232 0.000 0.752 348 A CB 0.334 19.428 19.000 0.157 0.000 1.153 348 A HN 0.653 nan 8.150 nan 0.000 0.458 349 L N 2.695 124.023 121.223 0.175 0.000 2.282 349 L HA 0.693 5.032 4.340 -0.001 0.000 0.288 349 L C 0.228 177.168 176.870 0.117 0.000 1.033 349 L CA 0.147 55.050 54.840 0.104 0.000 0.807 349 L CB 1.769 43.862 42.059 0.056 0.000 1.209 349 L HN 0.482 nan 8.230 nan 0.000 0.423 350 S N 2.590 118.355 115.700 0.109 0.000 2.420 350 S HA 0.304 4.773 4.470 -0.001 0.000 0.313 350 S C 0.972 175.585 174.600 0.022 0.000 1.079 350 S CA -0.270 58.000 58.200 0.115 0.000 1.104 350 S CB 0.731 64.077 63.200 0.244 0.000 0.969 350 S HN 0.863 nan 8.310 nan 0.000 0.471 351 T N 4.497 119.054 114.554 0.006 0.000 2.777 351 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 351 T C 1.997 176.694 174.700 -0.004 0.000 1.040 351 T CA 1.478 63.552 62.100 -0.044 0.000 1.141 351 T CB -0.592 68.228 68.868 -0.079 0.000 0.868 351 T HN 0.753 nan 8.240 nan 0.000 0.444 352 G N 1.477 110.294 108.800 0.028 0.000 2.403 352 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 352 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 352 G C 1.132 176.050 174.900 0.029 0.000 1.154 352 G CA 0.602 45.725 45.100 0.039 0.000 0.784 352 G HN 0.384 nan 8.290 nan 0.000 0.538 353 D N 0.492 120.914 120.400 0.036 0.000 2.355 353 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 353 D C 0.743 177.002 176.300 -0.068 0.000 1.004 353 D CA 0.177 54.186 54.000 0.016 0.000 0.880 353 D CB 0.006 40.856 40.800 0.084 0.000 0.911 353 D HN 0.231 nan 8.370 nan 0.000 0.528 354 K N -0.186 120.163 120.400 -0.086 0.000 3.156 354 K HA -0.147 4.172 4.320 -0.001 0.000 0.266 354 K C -0.652 175.794 176.600 -0.257 0.000 0.966 354 K CA 0.631 56.819 56.287 -0.164 0.000 0.719 354 K CB -1.950 30.452 32.500 -0.164 0.000 1.333 354 K HN 0.044 nan 8.250 nan 0.000 0.468 355 T N 0.366 114.752 114.554 -0.280 0.000 2.916 355 T HA 0.485 4.834 4.350 -0.001 0.000 0.298 355 T C -1.100 173.301 174.700 -0.498 0.000 1.031 355 T CA -0.862 60.951 62.100 -0.478 0.000 0.993 355 T CB 1.570 70.005 68.868 -0.722 0.000 1.045 355 T HN 0.192 nan 8.240 nan 0.000 0.454 356 L N 4.036 124.988 121.223 -0.453 0.000 2.265 356 L HA 0.540 4.879 4.340 -0.001 0.000 0.288 356 L C -1.478 175.169 176.870 -0.371 0.000 1.058 356 L CA -0.297 54.369 54.840 -0.290 0.000 0.809 356 L CB -0.012 41.944 42.059 -0.172 0.000 1.179 356 L HN 0.581 nan 8.230 nan 0.000 0.429 357 Y N 5.589 125.904 120.300 0.025 0.000 2.330 357 Y HA 0.536 5.085 4.550 -0.002 0.000 0.336 357 Y C 0.015 176.022 175.900 0.180 0.000 1.036 357 Y CA -0.457 57.670 58.100 0.046 0.000 1.125 357 Y CB 1.142 39.668 38.460 0.109 0.000 1.194 357 Y HN 0.399 nan 8.280 nan 0.000 0.469 358 I N 4.448 125.128 120.570 0.183 0.000 2.362 358 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 358 I C -0.295 175.803 176.117 -0.032 0.000 0.994 358 I CA -0.477 60.911 61.300 0.147 0.000 1.158 358 I CB 0.818 38.881 38.000 0.105 0.000 1.315 358 I HN 0.611 nan 8.210 nan 0.000 0.451 359 H N 3.759 122.785 119.070 -0.073 0.000 2.670 359 H HA 0.235 4.790 4.556 -0.001 0.000 0.361 359 H C -0.965 174.260 175.328 -0.171 0.000 1.169 359 H CA -0.773 55.206 56.048 -0.115 0.000 1.198 359 H CB 2.559 32.245 29.762 -0.126 0.000 1.700 359 H HN 0.490 nan 8.280 nan 0.000 0.542 360 D N 0.941 121.298 120.400 -0.071 0.000 2.343 360 D HA 0.091 4.730 4.640 -0.001 0.000 0.255 360 D C 0.643 176.876 176.300 -0.111 0.000 1.187 360 D CA -0.073 53.869 54.000 -0.098 0.000 0.875 360 D CB 1.236 41.975 40.800 -0.102 0.000 1.136 360 D HN 0.645 nan 8.370 nan 0.000 0.469 361 A N 3.981 126.765 122.820 -0.060 0.000 2.167 361 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 361 A C 1.781 179.498 177.584 0.220 0.000 1.151 361 A CA 0.854 52.930 52.037 0.065 0.000 0.735 361 A CB -0.065 18.935 19.000 -0.000 0.000 0.802 361 A HN 0.603 nan 8.150 nan 0.000 0.467 362 E N 0.497 120.752 120.200 0.092 0.000 2.042 362 E HA -0.090 4.259 4.350 -0.001 0.000 0.189 362 E C 2.166 178.856 176.600 0.150 0.000 0.974 362 E CA 1.691 58.173 56.400 0.137 0.000 0.806 362 E CB -0.163 29.565 29.700 0.046 0.000 0.769 362 E HN 0.556 nan 8.360 nan 0.000 0.451 363 S N -1.611 114.069 115.700 -0.034 0.000 2.503 363 S HA 0.247 4.716 4.470 -0.001 0.000 0.217 363 S C 1.705 176.032 174.600 -0.455 0.000 0.999 363 S CA 0.540 58.687 58.200 -0.088 0.000 0.914 363 S CB 0.355 63.510 63.200 -0.075 0.000 0.782 363 S HN 0.519 nan 8.310 nan 0.000 0.520 364 G N 1.458 109.700 108.800 -0.931 0.000 2.184 364 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 364 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 364 G C -0.138 174.537 174.900 -0.375 0.000 0.975 364 G CA 0.408 44.665 45.100 -1.405 0.000 0.642 364 G HN 0.809 nan 8.290 nan 0.000 0.536 365 E N 0.959 121.020 120.200 -0.232 0.000 2.415 365 E HA 0.268 4.617 4.350 -0.001 0.000 0.263 365 E C 0.384 176.876 176.600 -0.180 0.000 0.995 365 E CA -0.251 56.073 56.400 -0.126 0.000 0.915 365 E CB 0.261 29.894 29.700 -0.112 0.000 0.951 365 E HN 0.454 nan 8.360 nan 0.000 0.449 366 E N 4.372 124.395 120.200 -0.295 0.000 2.324 366 E HA 0.001 4.350 4.350 -0.001 0.000 0.271 366 E C 0.371 176.793 176.600 -0.296 0.000 1.028 366 E CA -0.093 55.930 56.400 -0.628 0.000 0.890 366 E CB 0.631 30.079 29.700 -0.420 0.000 1.004 366 E HN 0.651 nan 8.360 nan 0.000 0.431 367 L N 4.692 125.758 121.223 -0.260 0.000 2.388 367 L HA 0.235 4.574 4.340 -0.001 0.000 0.209 367 L C 1.007 177.822 176.870 -0.091 0.000 1.061 367 L CA 0.203 54.962 54.840 -0.135 0.000 0.834 367 L CB 0.064 42.058 42.059 -0.108 0.000 1.029 367 L HN 0.578 nan 8.230 nan 0.000 0.473 368 R N -0.743 119.706 120.500 -0.085 0.000 2.752 368 R HA 0.542 4.882 4.340 -0.001 0.000 0.277 368 R C -1.456 174.818 176.300 -0.043 0.000 1.024 368 R CA -0.527 55.543 56.100 -0.051 0.000 0.866 368 R CB 1.454 31.728 30.300 -0.043 0.000 1.278 368 R HN -0.069 nan 8.270 nan 0.000 0.473 369 S N -0.281 115.375 115.700 -0.072 0.000 2.579 369 S HA 0.679 5.148 4.470 -0.001 0.000 0.272 369 S C -1.132 173.348 174.600 -0.200 0.000 1.141 369 S CA -0.763 57.335 58.200 -0.169 0.000 0.843 369 S CB 2.224 65.261 63.200 -0.273 0.000 1.122 369 S HN 0.436 nan 8.310 nan 0.000 0.468 370 V N 3.411 123.160 119.914 -0.276 0.000 2.409 370 V HA 0.497 4.616 4.120 -0.001 0.000 0.290 370 V C -0.378 175.517 176.094 -0.332 0.000 1.017 370 V CA -0.747 61.403 62.300 -0.251 0.000 0.841 370 V CB 0.849 32.543 31.823 -0.215 0.000 1.003 370 V HN 1.025 nan 8.190 nan 0.000 0.426 371 N N 3.203 121.730 118.700 -0.289 0.000 2.538 371 N HA 0.318 5.057 4.740 -0.001 0.000 0.292 371 N C 0.040 175.371 175.510 -0.300 0.000 1.262 371 N CA -0.793 52.078 53.050 -0.298 0.000 0.976 371 N CB 0.318 38.670 38.487 -0.225 0.000 1.161 371 N HN 0.575 nan 8.380 nan 0.000 0.598 372 Q N -1.337 118.302 119.800 -0.270 0.000 2.468 372 Q HA -0.134 4.205 4.340 -0.001 0.000 0.289 372 Q C -0.810 174.928 176.000 -0.436 0.000 1.299 372 Q CA 0.328 55.975 55.803 -0.260 0.000 0.838 372 Q CB -1.947 26.686 28.738 -0.176 0.000 1.195 372 Q HN 0.494 nan 8.270 nan 0.000 0.456 373 L N 0.570 121.454 121.223 -0.565 0.000 2.648 373 L HA 0.376 4.716 4.340 -0.001 0.000 0.238 373 L C 1.304 177.813 176.870 -0.600 0.000 1.316 373 L CA 0.387 54.596 54.840 -1.051 0.000 1.241 373 L CB -0.541 40.967 42.059 -0.918 0.000 1.499 373 L HN 0.588 nan 8.230 nan 0.000 0.411 374 G N 0.091 108.705 108.800 -0.311 0.000 2.542 374 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 374 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 374 G C 0.396 175.074 174.900 -0.369 0.000 1.286 374 G CA -0.145 44.853 45.100 -0.170 0.000 0.904 374 G HN 0.460 nan 8.290 nan 0.000 0.577 375 H N 0.632 119.709 119.070 0.011 0.000 2.557 375 H HA 0.345 4.900 4.556 -0.001 0.000 0.281 375 H C 1.770 177.053 175.328 -0.074 0.000 0.990 375 H CA 1.349 57.397 56.048 -0.000 0.000 1.278 375 H CB 0.972 30.757 29.762 0.038 0.000 1.451 375 H HN 1.293 nan 8.280 nan 0.000 0.516 376 G N 2.598 111.307 108.800 -0.152 0.000 4.220 376 G HA2 0.137 4.096 3.960 -0.001 0.000 0.256 376 G HA3 0.137 4.096 3.960 -0.001 0.000 0.256 376 G C -3.078 171.615 174.900 -0.344 0.000 1.520 376 G CA -0.701 44.145 45.100 -0.423 0.000 0.608 376 G HN -0.084 nan 8.290 nan 0.000 0.415 377 P HA 0.131 nan 4.420 nan 0.000 0.268 377 P C -0.153 177.054 177.300 -0.155 0.000 1.204 377 P CA 0.357 63.379 63.100 -0.131 0.000 0.768 377 P CB 2.081 33.709 31.700 -0.120 0.000 0.842 378 Q N 0.837 120.559 119.800 -0.129 0.000 2.215 378 Q HA 0.183 4.522 4.340 -0.001 0.000 0.257 378 Q C -0.270 175.795 176.000 0.109 0.000 0.792 378 Q CA 0.162 55.877 55.803 -0.147 0.000 0.958 378 Q CB 1.127 29.561 28.738 -0.506 0.000 1.158 378 Q HN 0.253 nan 8.270 nan 0.000 0.490 379 V N 2.023 122.015 119.914 0.130 0.000 2.487 379 V HA 0.456 4.576 4.120 -0.001 0.000 0.298 379 V C -0.628 175.548 176.094 0.137 0.000 1.028 379 V CA -0.543 61.884 62.300 0.211 0.000 0.860 379 V CB 1.862 33.833 31.823 0.246 0.000 0.991 379 V HN 0.132 nan 8.190 nan 0.000 0.427 380 I N 3.769 124.422 120.570 0.137 0.000 2.404 380 I HA 0.613 4.782 4.170 -0.001 0.000 0.293 380 I C -0.040 176.135 176.117 0.097 0.000 0.992 380 I CA -0.100 61.251 61.300 0.085 0.000 1.149 380 I CB 2.149 40.195 38.000 0.076 0.000 1.315 380 I HN 0.534 nan 8.210 nan 0.000 0.446 381 T N 3.067 117.674 114.554 0.089 0.000 2.886 381 T HA 0.584 4.933 4.350 -0.001 0.000 0.292 381 T C -0.237 174.546 174.700 0.139 0.000 1.012 381 T CA -0.741 61.410 62.100 0.086 0.000 0.982 381 T CB 1.877 70.746 68.868 0.002 0.000 1.018 381 T HN 0.741 nan 8.240 nan 0.000 0.451 382 T N -0.678 113.950 114.554 0.124 0.000 2.916 382 T HA 0.856 5.205 4.350 -0.001 0.000 0.292 382 T C -0.396 174.368 174.700 0.107 0.000 1.064 382 T CA -1.032 61.158 62.100 0.149 0.000 1.011 382 T CB 1.706 70.668 68.868 0.157 0.000 1.152 382 T HN 0.751 nan 8.240 nan 0.000 0.510 383 A N 0.922 123.805 122.820 0.106 0.000 2.310 383 A HA 0.575 4.894 4.320 -0.001 0.000 0.299 383 A C -0.177 177.433 177.584 0.043 0.000 1.147 383 A CA -0.597 51.470 52.037 0.051 0.000 0.818 383 A CB 0.413 19.441 19.000 0.048 0.000 1.096 383 A HN 0.859 nan 8.150 nan 0.000 0.495 384 D N 2.845 123.259 120.400 0.023 0.000 2.456 384 D HA 0.369 5.008 4.640 -0.001 0.000 0.219 384 D C 0.451 176.751 176.300 0.001 0.000 1.126 384 D CA -0.063 53.938 54.000 0.001 0.000 0.890 384 D CB 0.470 41.265 40.800 -0.009 0.000 1.025 384 D HN 0.476 nan 8.370 nan 0.000 0.511 385 M N 1.506 121.109 119.600 0.006 0.000 2.428 385 M HA 0.229 4.708 4.480 -0.001 0.000 0.239 385 M C 1.257 177.562 176.300 0.008 0.000 1.121 385 M CA -0.308 54.998 55.300 0.011 0.000 1.019 385 M CB 0.931 33.543 32.600 0.020 0.000 1.485 385 M HN 0.213 nan 8.290 nan 0.000 0.484 386 G N 0.000 108.800 108.800 -0.001 0.000 5.446 386 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 386 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 386 G CA 0.000 45.100 45.100 0.001 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925