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 2w4b_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPMEEMTSYT FARFLRSPET EAFVRNLDRP PQMPAMRFVY LYCLCKQIQE DATA SEQUENCE FSGETGFCDF VSSLVQEXXX XXGPSLKSIY WGLQEATDEQ RTVLCSYVES DATA SEQUENCE MTRGQSENLM WDILRNGIIS SSKLLSTIKN GPTKVFEPXX XXXXXXFGGP DATA SEQUENCE VAFGLRCEDT VKDIVCKLIC GDASANRQFG FMISPTDGIF GVSLSLCVNV DATA SEQUENCE ESQGDFILFT DRSCIYEIKC RFKYLFSKSE FDPIYPSYTA LYKRPCKRSF DATA SEQUENCE IRFINSIARP TVEYVPDGRL PSEGDYLLTQ DEAWNLKDVR KRKLGPGHDL DATA SEQUENCE VADSLAANRG VESMLYVMTD PSENAGRIGI KDRVPVNIFI NPRHNYFYQV DATA SEQUENCE LLQYKIVGDY VRHSGGGKXX XDCSPRVNIV TAFFRKRSPL DPATCTLGSD DATA SEQUENCE LLLDASVEIP VAVLVTPVVL PDSVIRKTLS TAAGSWKAYA DNTFDTAPWV DATA SEQUENCE PSGLF 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.179 176.300 -0.201 0.000 2.045 9 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 9 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 10 P HA 0.084 nan 4.420 nan 0.000 0.237 10 P C 1.692 178.612 177.300 -0.633 0.000 1.178 10 P CA 0.168 62.807 63.100 -0.769 0.000 0.766 10 P CB 0.256 30.973 31.700 -1.639 0.000 0.876 11 M N -0.671 118.765 119.600 -0.272 0.000 2.419 11 M HA -0.039 4.422 4.480 -0.032 0.000 0.264 11 M C 1.535 177.839 176.300 0.007 0.000 1.082 11 M CA 1.155 56.465 55.300 0.016 0.000 1.119 11 M CB -0.796 31.899 32.600 0.159 0.000 1.398 11 M HN 0.037 nan 8.290 nan 0.000 0.453 12 E N 0.417 120.594 120.200 -0.038 0.000 2.267 12 E HA -0.191 4.140 4.350 -0.032 0.000 0.197 12 E C 1.475 178.071 176.600 -0.007 0.000 0.998 12 E CA 0.930 57.322 56.400 -0.014 0.000 0.830 12 E CB 0.070 29.752 29.700 -0.030 0.000 0.751 12 E HN 0.508 nan 8.360 nan 0.000 0.491 13 E N -0.597 119.582 120.200 -0.036 0.000 2.307 13 E HA 0.068 4.398 4.350 -0.032 0.000 0.195 13 E C 1.762 178.386 176.600 0.040 0.000 0.975 13 E CA 0.142 56.530 56.400 -0.020 0.000 0.878 13 E CB 0.140 29.794 29.700 -0.077 0.000 0.845 13 E HN 0.211 nan 8.360 nan 0.000 0.488 14 M N 0.910 120.557 119.600 0.077 0.000 2.619 14 M HA -0.013 4.448 4.480 -0.032 0.000 0.251 14 M C 1.718 178.132 176.300 0.191 0.000 1.106 14 M CA 0.881 56.280 55.300 0.165 0.000 1.086 14 M CB -1.152 31.584 32.600 0.226 0.000 1.465 14 M HN -0.015 nan 8.290 nan 0.000 0.506 15 T N -3.043 111.594 114.554 0.138 0.000 3.155 15 T HA 0.011 4.341 4.350 -0.032 0.000 0.264 15 T C 1.722 176.513 174.700 0.151 0.000 1.160 15 T CA 1.019 63.199 62.100 0.133 0.000 1.075 15 T CB -0.254 68.669 68.868 0.092 0.000 0.921 15 T HN 0.197 nan 8.240 nan 0.000 0.533 16 S N -0.089 115.718 115.700 0.178 0.000 2.486 16 S HA 0.169 4.619 4.470 -0.032 0.000 0.220 16 S C 0.305 175.086 174.600 0.302 0.000 1.011 16 S CA -0.386 57.930 58.200 0.193 0.000 0.921 16 S CB -0.266 63.029 63.200 0.159 0.000 0.785 16 S HN 0.600 nan 8.310 nan 0.000 0.517 17 Y N 4.445 124.848 120.300 0.171 0.000 2.826 17 Y HA 0.252 4.783 4.550 -0.032 0.000 0.371 17 Y C 0.766 176.879 175.900 0.356 0.000 1.252 17 Y CA -1.203 57.048 58.100 0.251 0.000 1.813 17 Y CB -1.358 37.242 38.460 0.233 0.000 1.913 17 Y HN 0.114 nan 8.280 nan 0.000 0.447 18 T N -2.506 112.149 114.554 0.168 0.000 2.847 18 T HA 0.069 4.400 4.350 -0.032 0.000 0.279 18 T C 1.158 175.713 174.700 -0.241 0.000 0.984 18 T CA -0.552 61.588 62.100 0.066 0.000 0.988 18 T CB 0.746 69.670 68.868 0.092 0.000 1.040 18 T HN 0.316 nan 8.240 nan 0.000 0.528 19 F N 1.658 121.143 119.950 -0.775 0.000 2.043 19 F HA -0.087 4.420 4.527 -0.034 0.000 0.297 19 F C 2.662 178.356 175.800 -0.177 0.000 1.121 19 F CA 2.014 59.424 58.000 -0.982 0.000 1.199 19 F CB -1.234 37.330 39.000 -0.726 0.000 0.968 19 F HN 0.759 nan 8.300 nan 0.000 0.478 20 A N 0.803 123.649 122.820 0.043 0.000 1.881 20 A HA -0.321 3.979 4.320 -0.032 0.000 0.219 20 A C 2.503 180.184 177.584 0.162 0.000 1.215 20 A CA 2.284 54.484 52.037 0.272 0.000 0.648 20 A CB -1.162 18.115 19.000 0.462 0.000 0.832 20 A HN 0.475 nan 8.150 nan 0.000 0.455 21 R N -1.575 118.998 120.500 0.122 0.000 2.096 21 R HA -0.204 4.117 4.340 -0.032 0.000 0.240 21 R C 2.094 178.485 176.300 0.152 0.000 1.139 21 R CA 2.162 58.353 56.100 0.152 0.000 0.952 21 R CB -0.641 29.794 30.300 0.225 0.000 0.854 21 R HN 0.634 nan 8.270 nan 0.000 0.436 22 F N 1.202 121.113 119.950 -0.064 0.000 2.095 22 F HA -0.240 4.267 4.527 -0.033 0.000 0.298 22 F C 1.878 177.633 175.800 -0.075 0.000 1.104 22 F CA 1.235 59.242 58.000 0.011 0.000 1.232 22 F CB -0.436 38.520 39.000 -0.074 0.000 0.987 22 F HN -0.003 nan 8.300 nan 0.000 0.475 23 L N 0.653 121.628 121.223 -0.414 0.000 2.187 23 L HA -0.154 4.166 4.340 -0.032 0.000 0.213 23 L C 2.146 178.860 176.870 -0.260 0.000 1.100 23 L CA 1.633 56.145 54.840 -0.546 0.000 0.765 23 L CB -1.022 40.559 42.059 -0.798 0.000 0.904 23 L HN 0.121 nan 8.230 nan 0.000 0.437 24 R N -1.561 118.898 120.500 -0.068 0.000 2.356 24 R HA 0.183 4.503 4.340 -0.032 0.000 0.234 24 R C 0.401 176.668 176.300 -0.054 0.000 0.929 24 R CA -0.041 56.048 56.100 -0.018 0.000 1.084 24 R CB 0.174 30.498 30.300 0.040 0.000 1.105 24 R HN 0.148 nan 8.270 nan 0.000 0.515 25 S N 0.493 116.129 115.700 -0.106 0.000 2.632 25 S HA 0.211 4.661 4.470 -0.032 0.000 0.271 25 S C -1.833 172.717 174.600 -0.083 0.000 1.260 25 S CA -1.385 56.792 58.200 -0.039 0.000 1.010 25 S CB 1.495 64.714 63.200 0.031 0.000 0.965 25 S HN -0.002 nan 8.310 nan 0.000 0.534 26 P HA -0.068 nan 4.420 nan 0.000 0.218 26 P C 1.326 178.602 177.300 -0.041 0.000 1.152 26 P CA 0.653 63.729 63.100 -0.041 0.000 0.826 26 P CB 0.071 31.765 31.700 -0.011 0.000 0.790 27 E N -0.824 119.377 120.200 0.002 0.000 2.208 27 E HA -0.093 4.237 4.350 -0.032 0.000 0.193 27 E C 1.460 178.061 176.600 0.001 0.000 0.988 27 E CA 1.286 57.715 56.400 0.050 0.000 0.828 27 E CB -1.615 28.163 29.700 0.130 0.000 0.763 27 E HN 0.138 nan 8.360 nan 0.000 0.478 28 T N 1.647 116.108 114.554 -0.155 0.000 2.639 28 T HA -0.143 4.188 4.350 -0.032 0.000 0.261 28 T C 1.610 175.970 174.700 -0.568 0.000 1.053 28 T CA 1.352 63.187 62.100 -0.443 0.000 1.158 28 T CB -0.247 68.174 68.868 -0.745 0.000 0.863 28 T HN 0.140 nan 8.240 nan 0.000 0.413 29 E N 1.295 121.262 120.200 -0.389 0.000 2.253 29 E HA -0.217 4.113 4.350 -0.032 0.000 0.202 29 E C 2.179 178.622 176.600 -0.262 0.000 1.014 29 E CA 1.323 57.535 56.400 -0.313 0.000 0.823 29 E CB -0.398 29.188 29.700 -0.190 0.000 0.736 29 E HN 0.451 nan 8.360 nan 0.000 0.478 30 A N 0.785 123.495 122.820 -0.185 0.000 1.842 30 A HA -0.236 4.065 4.320 -0.032 0.000 0.217 30 A C 2.098 179.660 177.584 -0.036 0.000 1.206 30 A CA 2.376 54.375 52.037 -0.063 0.000 0.630 30 A CB -1.333 17.689 19.000 0.037 0.000 0.839 30 A HN 0.479 nan 8.150 nan 0.000 0.447 31 F N 0.133 120.080 119.950 -0.006 0.000 2.206 31 F HA 0.018 4.525 4.527 -0.033 0.000 0.298 31 F C 1.823 177.587 175.800 -0.061 0.000 1.090 31 F CA 1.119 59.115 58.000 -0.007 0.000 1.323 31 F CB -1.205 37.811 39.000 0.026 0.000 1.028 31 F HN -0.016 nan 8.300 nan 0.000 0.492 32 V N 0.900 120.372 119.914 -0.736 0.000 2.469 32 V HA -0.247 3.853 4.120 -0.032 0.000 0.251 32 V C 2.716 178.698 176.094 -0.188 0.000 1.064 32 V CA 1.874 63.880 62.300 -0.490 0.000 1.066 32 V CB -1.006 30.445 31.823 -0.620 0.000 0.667 32 V HN 0.265 nan 8.190 nan 0.000 0.461 33 R N 1.279 121.689 120.500 -0.151 0.000 2.096 33 R HA -0.057 4.264 4.340 -0.032 0.000 0.235 33 R C 1.536 177.836 176.300 -0.000 0.000 1.127 33 R CA 1.285 57.346 56.100 -0.065 0.000 0.968 33 R CB -0.756 29.511 30.300 -0.055 0.000 0.861 33 R HN 0.590 nan 8.270 nan 0.000 0.440 34 N N 0.181 118.906 118.700 0.042 0.000 2.268 34 N HA 0.064 4.784 4.740 -0.032 0.000 0.204 34 N C -0.132 175.462 175.510 0.139 0.000 1.124 34 N CA 0.027 53.130 53.050 0.090 0.000 0.838 34 N CB 0.582 39.136 38.487 0.110 0.000 0.994 34 N HN 0.127 nan 8.380 nan 0.000 0.489 35 L N 1.591 122.893 121.223 0.133 0.000 2.371 35 L HA 0.089 4.409 4.340 -0.032 0.000 0.272 35 L C 1.592 178.559 176.870 0.162 0.000 1.124 35 L CA -0.577 54.375 54.840 0.186 0.000 0.816 35 L CB 0.934 43.062 42.059 0.114 0.000 1.129 35 L HN 0.036 nan 8.230 nan 0.000 0.448 36 D N 2.559 123.068 120.400 0.182 0.000 2.088 36 D HA -0.160 4.461 4.640 -0.032 0.000 0.191 36 D C 0.715 177.113 176.300 0.164 0.000 0.992 36 D CA 1.388 55.486 54.000 0.164 0.000 0.831 36 D CB 0.039 40.949 40.800 0.183 0.000 0.973 36 D HN 0.348 nan 8.370 nan 0.000 0.447 37 R N 1.163 121.776 120.500 0.188 0.000 2.410 37 R HA 0.314 4.635 4.340 -0.032 0.000 0.288 37 R C -2.174 174.222 176.300 0.160 0.000 1.051 37 R CA -1.816 54.390 56.100 0.175 0.000 1.021 37 R CB 0.477 30.892 30.300 0.191 0.000 1.032 37 R HN 0.187 nan 8.270 nan 0.000 0.481 38 P HA -0.081 nan 4.420 nan 0.000 0.259 38 P C -2.337 175.095 177.300 0.220 0.000 1.155 38 P CA -0.553 62.674 63.100 0.212 0.000 0.759 38 P CB -0.359 31.587 31.700 0.410 0.000 0.753 39 P HA -0.035 nan 4.420 nan 0.000 0.262 39 P C -0.034 177.443 177.300 0.295 0.000 1.182 39 P CA 0.471 63.652 63.100 0.135 0.000 0.761 39 P CB 0.521 32.239 31.700 0.029 0.000 0.795 40 Q N 2.213 122.241 119.800 0.381 0.000 2.260 40 Q HA 0.437 4.757 4.340 -0.032 0.000 0.238 40 Q C -0.093 176.061 176.000 0.256 0.000 0.948 40 Q CA -0.373 55.603 55.803 0.289 0.000 0.895 40 Q CB 1.237 30.065 28.738 0.150 0.000 1.218 40 Q HN 0.421 nan 8.270 nan 0.000 0.470 41 M N 3.465 123.170 119.600 0.175 0.000 2.488 41 M HA 0.293 4.754 4.480 -0.032 0.000 0.204 41 M C -2.390 173.874 176.300 -0.059 0.000 0.969 41 M CA -1.286 54.074 55.300 0.100 0.000 0.720 41 M CB 1.343 34.044 32.600 0.167 0.000 1.427 41 M HN 0.202 nan 8.290 nan 0.000 0.427 42 P HA 0.396 nan 4.420 nan 0.000 0.302 42 P C 0.943 178.086 177.300 -0.262 0.000 1.237 42 P CA 0.270 63.188 63.100 -0.302 0.000 0.956 42 P CB 0.445 31.976 31.700 -0.282 0.000 1.466 43 A N 0.668 123.462 122.820 -0.042 0.000 1.883 43 A HA -0.192 4.109 4.320 -0.032 0.000 0.217 43 A C 2.100 179.820 177.584 0.227 0.000 1.186 43 A CA 1.991 54.045 52.037 0.028 0.000 0.624 43 A CB -1.517 17.349 19.000 -0.223 0.000 0.822 43 A HN -0.006 nan 8.150 nan 0.000 0.444 44 M N -1.172 118.641 119.600 0.355 0.000 2.213 44 M HA -0.098 4.362 4.480 -0.032 0.000 0.263 44 M C 2.131 178.749 176.300 0.531 0.000 1.062 44 M CA 1.786 57.427 55.300 0.568 0.000 1.105 44 M CB -1.109 31.847 32.600 0.593 0.000 1.385 44 M HN 0.536 nan 8.290 nan 0.000 0.417 45 R N -0.024 120.578 120.500 0.169 0.000 2.090 45 R HA -0.036 4.285 4.340 -0.032 0.000 0.228 45 R C 1.931 178.277 176.300 0.077 0.000 1.110 45 R CA 1.534 57.582 56.100 -0.086 0.000 0.973 45 R CB -0.702 29.279 30.300 -0.532 0.000 0.869 45 R HN 0.312 nan 8.270 nan 0.000 0.440 46 F N -0.778 119.262 119.950 0.150 0.000 2.259 46 F HA -0.090 4.417 4.527 -0.033 0.000 0.298 46 F C 2.136 178.066 175.800 0.217 0.000 1.088 46 F CA 0.380 58.491 58.000 0.184 0.000 1.358 46 F CB 0.036 39.115 39.000 0.131 0.000 1.040 46 F HN -0.143 nan 8.300 nan 0.000 0.505 47 V N -0.138 120.013 119.914 0.396 0.000 2.295 47 V HA -0.356 3.745 4.120 -0.032 0.000 0.246 47 V C 2.041 178.256 176.094 0.202 0.000 1.049 47 V CA 2.101 64.616 62.300 0.357 0.000 1.024 47 V CB -0.907 31.213 31.823 0.495 0.000 0.648 47 V HN 0.411 nan 8.190 nan 0.000 0.447 48 Y N 0.715 120.841 120.300 -0.290 0.000 2.040 48 Y HA -0.297 4.233 4.550 -0.034 0.000 0.275 48 Y C 2.260 178.008 175.900 -0.254 0.000 1.171 48 Y CA 1.868 59.466 58.100 -0.837 0.000 1.123 48 Y CB -0.647 37.403 38.460 -0.684 0.000 0.963 48 Y HN 0.135 nan 8.280 nan 0.000 0.493 49 L N -0.907 120.104 121.223 -0.352 0.000 2.013 49 L HA -0.311 4.009 4.340 -0.032 0.000 0.212 49 L C 2.498 179.195 176.870 -0.288 0.000 1.073 49 L CA 2.145 56.714 54.840 -0.451 0.000 0.753 49 L CB -1.055 40.929 42.059 -0.124 0.000 0.890 49 L HN 0.426 nan 8.230 nan 0.000 0.432 50 Y N 0.052 120.389 120.300 0.062 0.000 2.151 50 Y HA -0.355 4.175 4.550 -0.033 0.000 0.284 50 Y C 2.635 178.567 175.900 0.053 0.000 1.166 50 Y CA 1.887 60.104 58.100 0.195 0.000 1.163 50 Y CB -0.499 38.105 38.460 0.239 0.000 0.974 50 Y HN 0.203 nan 8.280 nan 0.000 0.511 51 C N -0.649 118.680 119.300 0.049 0.000 2.466 51 C HA -0.087 4.353 4.460 -0.032 0.000 0.278 51 C C 2.676 177.714 174.990 0.079 0.000 1.288 51 C CA 0.724 59.805 59.018 0.105 0.000 1.722 51 C CB -1.477 26.517 27.740 0.423 0.000 2.017 51 C HN 0.707 nan 8.230 nan 0.000 0.488 52 L N 0.493 121.680 121.223 -0.060 0.000 2.083 52 L HA -0.108 4.212 4.340 -0.032 0.000 0.209 52 L C 2.460 179.243 176.870 -0.146 0.000 1.083 52 L CA 1.910 56.719 54.840 -0.052 0.000 0.752 52 L CB -0.816 40.986 42.059 -0.428 0.000 0.899 52 L HN 0.401 nan 8.230 nan 0.000 0.433 53 C N -0.478 118.654 119.300 -0.280 0.000 2.436 53 C HA -0.157 4.284 4.460 -0.032 0.000 0.277 53 C C 2.797 177.643 174.990 -0.241 0.000 1.241 53 C CA 1.069 59.915 59.018 -0.286 0.000 1.721 53 C CB -0.650 26.904 27.740 -0.310 0.000 2.043 53 C HN 0.558 nan 8.230 nan 0.000 0.472 54 K N 0.605 120.829 120.400 -0.293 0.000 2.059 54 K HA -0.230 4.070 4.320 -0.032 0.000 0.212 54 K C 2.108 178.625 176.600 -0.138 0.000 1.050 54 K CA 1.853 57.986 56.287 -0.257 0.000 0.927 54 K CB -0.252 32.054 32.500 -0.324 0.000 0.714 54 K HN 0.615 nan 8.250 nan 0.000 0.447 55 Q N -0.427 119.318 119.800 -0.091 0.000 2.016 55 Q HA -0.093 4.227 4.340 -0.032 0.000 0.200 55 Q C 2.271 178.250 176.000 -0.035 0.000 0.978 55 Q CA 1.683 57.477 55.803 -0.016 0.000 0.833 55 Q CB -0.154 28.601 28.738 0.028 0.000 0.895 55 Q HN 0.312 nan 8.270 nan 0.000 0.427 56 I N 1.530 122.019 120.570 -0.135 0.000 2.179 56 I HA -0.349 3.801 4.170 -0.032 0.000 0.242 56 I C 2.854 178.538 176.117 -0.723 0.000 1.088 56 I CA 1.571 62.586 61.300 -0.475 0.000 1.357 56 I CB -0.480 37.323 38.000 -0.327 0.000 1.051 56 I HN 0.337 nan 8.210 nan 0.000 0.409 57 Q N 1.375 120.947 119.800 -0.382 0.000 2.173 57 Q HA -0.307 4.013 4.340 -0.032 0.000 0.208 57 Q C 1.680 177.530 176.000 -0.250 0.000 0.989 57 Q CA 2.101 57.731 55.803 -0.287 0.000 0.872 57 Q CB -0.564 28.071 28.738 -0.171 0.000 0.909 57 Q HN 0.560 nan 8.270 nan 0.000 0.420 58 E N 0.762 120.851 120.200 -0.185 0.000 2.035 58 E HA -0.212 4.119 4.350 -0.032 0.000 0.204 58 E C 1.658 178.253 176.600 -0.009 0.000 1.025 58 E CA 2.007 58.376 56.400 -0.052 0.000 0.835 58 E CB -0.435 29.302 29.700 0.062 0.000 0.764 58 E HN 0.771 nan 8.360 nan 0.000 0.457 59 F N -0.445 119.502 119.950 -0.004 0.000 2.773 59 F HA 0.280 4.787 4.527 -0.035 0.000 0.304 59 F C 1.459 177.262 175.800 0.005 0.000 1.129 59 F CA 0.363 58.364 58.000 0.002 0.000 1.378 59 F CB 0.161 39.163 39.000 0.003 0.000 1.095 59 F HN -0.088 nan 8.300 nan 0.000 0.565 60 S N -1.779 113.719 115.700 -0.338 0.000 2.733 60 S HA 0.495 4.945 4.470 -0.032 0.000 0.247 60 S C 1.663 176.191 174.600 -0.119 0.000 1.043 60 S CA 0.199 58.264 58.200 -0.226 0.000 1.066 60 S CB 0.120 63.089 63.200 -0.386 0.000 1.045 60 S HN 0.765 nan 8.310 nan 0.000 0.586 61 G N 2.136 110.874 108.800 -0.103 0.000 2.480 61 G HA2 -0.392 3.548 3.960 -0.032 0.000 0.246 61 G HA3 -0.392 3.548 3.960 -0.032 0.000 0.246 61 G C 0.075 174.951 174.900 -0.041 0.000 1.073 61 G CA 0.751 45.822 45.100 -0.047 0.000 0.643 61 G HN 0.980 nan 8.290 nan 0.000 0.525 62 E N 1.627 121.798 120.200 -0.049 0.000 2.104 62 E HA 0.493 4.823 4.350 -0.032 0.000 0.278 62 E C 1.195 177.777 176.600 -0.030 0.000 1.127 62 E CA 0.713 57.103 56.400 -0.016 0.000 0.897 62 E CB 0.680 30.387 29.700 0.012 0.000 1.043 62 E HN 0.559 nan 8.360 nan 0.000 0.410 63 T N 0.659 115.205 114.554 -0.013 0.000 3.086 63 T HA 0.198 4.528 4.350 -0.032 0.000 0.250 63 T C 1.584 176.272 174.700 -0.021 0.000 1.074 63 T CA 0.235 62.320 62.100 -0.024 0.000 0.988 63 T CB 0.070 68.927 68.868 -0.017 0.000 0.988 63 T HN 0.386 nan 8.240 nan 0.000 0.530 64 G N 1.026 109.820 108.800 -0.011 0.000 2.476 64 G HA2 -0.170 3.771 3.960 -0.032 0.000 0.218 64 G HA3 -0.170 3.771 3.960 -0.032 0.000 0.218 64 G C 1.084 175.702 174.900 -0.471 0.000 1.164 64 G CA 0.825 45.880 45.100 -0.075 0.000 0.768 64 G HN 0.503 nan 8.290 nan 0.000 0.560 65 F N 1.097 120.673 119.950 -0.624 0.000 2.043 65 F HA -0.215 4.294 4.527 -0.030 0.000 0.297 65 F C 2.851 178.475 175.800 -0.294 0.000 1.121 65 F CA 1.992 59.595 58.000 -0.663 0.000 1.199 65 F CB -0.593 38.230 39.000 -0.293 0.000 0.968 65 F HN 0.208 nan 8.300 nan 0.000 0.478 66 C N 0.810 120.163 119.300 0.090 0.000 2.425 66 C HA -0.186 4.255 4.460 -0.032 0.000 0.277 66 C C 2.423 177.450 174.990 0.061 0.000 1.280 66 C CA 1.326 60.433 59.018 0.149 0.000 1.744 66 C CB -1.207 26.571 27.740 0.062 0.000 1.989 66 C HN 0.547 nan 8.230 nan 0.000 0.491 67 D N -0.155 120.235 120.400 -0.016 0.000 2.178 67 D HA -0.115 4.505 4.640 -0.032 0.000 0.201 67 D C 1.749 178.034 176.300 -0.024 0.000 0.980 67 D CA 0.981 54.975 54.000 -0.009 0.000 0.842 67 D CB -0.460 40.341 40.800 0.002 0.000 0.948 67 D HN 0.468 nan 8.370 nan 0.000 0.472 68 F N 1.703 121.496 119.950 -0.262 0.000 2.084 68 F HA -0.182 4.325 4.527 -0.032 0.000 0.296 68 F C 2.304 177.953 175.800 -0.251 0.000 1.111 68 F CA 0.772 58.619 58.000 -0.255 0.000 1.224 68 F CB -0.416 38.400 39.000 -0.306 0.000 0.991 68 F HN -0.233 nan 8.300 nan 0.000 0.471 69 V N -0.649 119.086 119.914 -0.298 0.000 2.324 69 V HA -0.353 3.747 4.120 -0.032 0.000 0.250 69 V C 2.490 178.431 176.094 -0.256 0.000 1.060 69 V CA 2.080 64.204 62.300 -0.293 0.000 1.042 69 V CB -1.346 30.401 31.823 -0.125 0.000 0.650 69 V HN 0.324 nan 8.190 nan 0.000 0.450 70 S N 0.995 116.613 115.700 -0.137 0.000 2.353 70 S HA -0.214 4.236 4.470 -0.032 0.000 0.222 70 S C 2.185 176.689 174.600 -0.159 0.000 1.035 70 S CA 1.879 60.016 58.200 -0.104 0.000 1.025 70 S CB -0.489 62.699 63.200 -0.021 0.000 0.902 70 S HN 0.855 nan 8.310 nan 0.000 0.440 71 S N 1.091 116.666 115.700 -0.208 0.000 2.500 71 S HA 0.012 4.463 4.470 -0.032 0.000 0.239 71 S C 1.511 175.933 174.600 -0.297 0.000 0.989 71 S CA 0.590 58.653 58.200 -0.228 0.000 0.951 71 S CB -0.339 62.724 63.200 -0.228 0.000 0.759 71 S HN 0.209 nan 8.310 nan 0.000 0.523 72 L N 1.568 122.568 121.223 -0.373 0.000 2.270 72 L HA 0.257 4.577 4.340 -0.032 0.000 0.210 72 L C 0.683 177.433 176.870 -0.201 0.000 1.104 72 L CA 0.517 55.161 54.840 -0.327 0.000 0.804 72 L CB -0.307 41.523 42.059 -0.381 0.000 0.937 72 L HN 0.468 nan 8.230 nan 0.000 0.450 73 V N -3.150 116.661 119.914 -0.172 0.000 2.417 73 V HA 0.544 4.644 4.120 -0.032 0.000 0.291 73 V C 0.064 176.103 176.094 -0.092 0.000 1.024 73 V CA -0.552 61.679 62.300 -0.115 0.000 0.861 73 V CB 1.654 33.414 31.823 -0.106 0.000 0.985 73 V HN 0.196 nan 8.190 nan 0.000 0.436 74 Q N 2.384 122.141 119.800 -0.072 0.000 2.035 74 Q HA 0.294 4.615 4.340 -0.032 0.000 0.158 74 Q C 0.250 176.222 176.000 -0.046 0.000 0.557 74 Q CA 0.060 55.829 55.803 -0.057 0.000 0.817 74 Q CB 0.481 29.183 28.738 -0.059 0.000 1.066 74 Q HN 0.896 nan 8.270 nan 0.000 0.353 82 P HA 0.629 nan 4.420 nan 0.000 0.282 82 P C 0.234 177.569 177.300 0.059 0.000 1.259 82 P CA -0.674 62.453 63.100 0.046 0.000 0.826 82 P CB 1.381 33.075 31.700 -0.010 0.000 1.064 83 S N 0.484 116.217 115.700 0.055 0.000 2.564 83 S HA 0.111 4.561 4.470 -0.032 0.000 0.278 83 S C 1.371 176.006 174.600 0.057 0.000 1.333 83 S CA -0.686 57.564 58.200 0.083 0.000 1.048 83 S CB 0.126 63.378 63.200 0.086 0.000 0.900 83 S HN 0.402 nan 8.310 nan 0.000 0.505 84 L N 1.449 122.738 121.223 0.110 0.000 2.197 84 L HA -0.189 4.132 4.340 -0.032 0.000 0.215 84 L C 2.708 179.455 176.870 -0.204 0.000 1.095 84 L CA 1.824 56.678 54.840 0.023 0.000 0.764 84 L CB -0.607 41.622 42.059 0.284 0.000 0.897 84 L HN 0.858 nan 8.230 nan 0.000 0.436 85 K N -0.003 120.374 120.400 -0.037 0.000 2.097 85 K HA -0.134 4.167 4.320 -0.032 0.000 0.205 85 K C 2.199 178.855 176.600 0.093 0.000 1.050 85 K CA 1.536 57.837 56.287 0.022 0.000 0.938 85 K CB 0.124 32.726 32.500 0.170 0.000 0.718 85 K HN 0.251 nan 8.250 nan 0.000 0.442 86 S N 0.883 116.609 115.700 0.044 0.000 2.368 86 S HA -0.101 4.349 4.470 -0.032 0.000 0.224 86 S C 1.930 176.520 174.600 -0.016 0.000 1.029 86 S CA 1.087 59.306 58.200 0.031 0.000 0.988 86 S CB -0.239 62.959 63.200 -0.004 0.000 0.838 86 S HN 0.253 nan 8.310 nan 0.000 0.462 87 I N 0.159 120.669 120.570 -0.101 0.000 2.235 87 I HA -0.122 4.029 4.170 -0.032 0.000 0.241 87 I C 2.380 178.394 176.117 -0.171 0.000 1.085 87 I CA 1.274 62.453 61.300 -0.201 0.000 1.378 87 I CB -0.437 37.340 38.000 -0.371 0.000 1.076 87 I HN 0.232 nan 8.210 nan 0.000 0.415 88 Y N 0.391 120.488 120.300 -0.339 0.000 2.228 88 Y HA -0.322 4.208 4.550 -0.033 0.000 0.285 88 Y C 2.073 177.815 175.900 -0.263 0.000 1.178 88 Y CA 1.729 59.597 58.100 -0.387 0.000 1.202 88 Y CB -0.425 37.544 38.460 -0.819 0.000 0.974 88 Y HN 0.156 nan 8.280 nan 0.000 0.527 89 W N -0.470 120.718 121.300 -0.187 0.000 2.640 89 W HA 0.156 4.797 4.660 -0.031 0.000 0.268 89 W C 2.548 178.947 176.519 -0.200 0.000 1.263 89 W CA 0.935 58.164 57.345 -0.193 0.000 1.344 89 W CB -0.443 29.000 29.460 -0.029 0.000 1.093 89 W HN 0.096 nan 8.180 nan 0.000 0.603 90 G N 0.415 109.229 108.800 0.023 0.000 2.418 90 G HA2 -0.249 3.692 3.960 -0.032 0.000 0.217 90 G HA3 -0.249 3.692 3.960 -0.032 0.000 0.217 90 G C 1.388 176.220 174.900 -0.114 0.000 1.158 90 G CA 0.874 45.945 45.100 -0.048 0.000 0.771 90 G HN 0.161 nan 8.290 nan 0.000 0.545 91 L N -0.178 120.939 121.223 -0.177 0.000 2.201 91 L HA -0.046 4.275 4.340 -0.032 0.000 0.212 91 L C 3.020 179.778 176.870 -0.187 0.000 1.105 91 L CA 0.653 55.400 54.840 -0.154 0.000 0.775 91 L CB -0.206 41.802 42.059 -0.086 0.000 0.913 91 L HN 0.140 nan 8.230 nan 0.000 0.440 92 Q N -0.049 119.528 119.800 -0.371 0.000 2.230 92 Q HA -0.134 4.186 4.340 -0.032 0.000 0.202 92 Q C 1.718 177.622 176.000 -0.160 0.000 0.963 92 Q CA 1.124 56.663 55.803 -0.440 0.000 0.866 92 Q CB 0.168 28.319 28.738 -0.979 0.000 0.931 92 Q HN 0.481 nan 8.270 nan 0.000 0.452 93 E N -0.362 119.818 120.200 -0.034 0.000 2.474 93 E HA 0.162 4.493 4.350 -0.032 0.000 0.195 93 E C 0.144 176.734 176.600 -0.016 0.000 1.039 93 E CA -0.073 56.352 56.400 0.041 0.000 0.881 93 E CB 0.298 30.061 29.700 0.105 0.000 0.970 93 E HN 0.147 nan 8.360 nan 0.000 0.486 94 A N 1.889 124.678 122.820 -0.051 0.000 2.466 94 A HA 0.185 4.486 4.320 -0.032 0.000 0.238 94 A C 0.805 178.360 177.584 -0.048 0.000 1.074 94 A CA 0.035 52.035 52.037 -0.061 0.000 0.774 94 A CB -0.028 18.928 19.000 -0.074 0.000 1.015 94 A HN 0.136 nan 8.150 nan 0.000 0.498 95 T N -0.449 114.075 114.554 -0.050 0.000 2.909 95 T HA 0.288 4.618 4.350 -0.032 0.000 0.289 95 T C 0.363 175.016 174.700 -0.079 0.000 1.005 95 T CA -0.230 61.833 62.100 -0.063 0.000 1.084 95 T CB 0.962 69.799 68.868 -0.050 0.000 0.975 95 T HN 0.520 nan 8.240 nan 0.000 0.509 96 D N 1.052 121.354 120.400 -0.163 0.000 2.158 96 D HA -0.161 4.460 4.640 -0.032 0.000 0.197 96 D C 2.217 178.439 176.300 -0.130 0.000 0.995 96 D CA 1.516 55.376 54.000 -0.234 0.000 0.846 96 D CB -0.017 40.398 40.800 -0.641 0.000 0.941 96 D HN 0.888 nan 8.370 nan 0.000 0.456 97 E N 1.134 121.283 120.200 -0.085 0.000 2.160 97 E HA -0.235 4.095 4.350 -0.032 0.000 0.195 97 E C 1.746 178.365 176.600 0.032 0.000 0.991 97 E CA 1.000 57.406 56.400 0.009 0.000 0.810 97 E CB -0.639 29.078 29.700 0.028 0.000 0.742 97 E HN 0.454 nan 8.360 nan 0.000 0.466 98 Q N 0.413 120.252 119.800 0.065 0.000 2.123 98 Q HA 0.020 4.341 4.340 -0.032 0.000 0.199 98 Q C 2.431 178.500 176.000 0.116 0.000 0.966 98 Q CA 0.871 56.799 55.803 0.208 0.000 0.845 98 Q CB -0.099 28.747 28.738 0.180 0.000 0.907 98 Q HN 0.253 nan 8.270 nan 0.000 0.439 99 R N 0.288 120.783 120.500 -0.009 0.000 2.083 99 R HA -0.145 4.175 4.340 -0.032 0.000 0.237 99 R C 2.687 178.928 176.300 -0.097 0.000 1.137 99 R CA 1.959 58.005 56.100 -0.089 0.000 0.951 99 R CB -0.636 29.733 30.300 0.114 0.000 0.851 99 R HN 0.374 nan 8.270 nan 0.000 0.434 100 T N -1.084 113.424 114.554 -0.077 0.000 2.915 100 T HA -0.040 4.290 4.350 -0.032 0.000 0.269 100 T C 1.996 176.616 174.700 -0.133 0.000 1.071 100 T CA 1.064 63.049 62.100 -0.191 0.000 1.132 100 T CB -0.267 68.416 68.868 -0.308 0.000 0.878 100 T HN -0.022 nan 8.240 nan 0.000 0.479 101 V N 1.839 121.694 119.914 -0.098 0.000 2.233 101 V HA -0.143 3.957 4.120 -0.032 0.000 0.247 101 V C 2.832 178.865 176.094 -0.100 0.000 1.050 101 V CA 2.086 64.306 62.300 -0.134 0.000 1.010 101 V CB -0.849 30.736 31.823 -0.395 0.000 0.637 101 V HN 0.483 nan 8.190 nan 0.000 0.444 102 L N -0.772 120.389 121.223 -0.105 0.000 2.051 102 L HA -0.297 4.023 4.340 -0.032 0.000 0.214 102 L C 2.590 179.572 176.870 0.186 0.000 1.076 102 L CA 1.909 56.705 54.840 -0.074 0.000 0.758 102 L CB -0.766 40.945 42.059 -0.580 0.000 0.890 102 L HN 0.418 nan 8.230 nan 0.000 0.433 103 C N -0.731 118.628 119.300 0.097 0.000 2.432 103 C HA -0.098 4.342 4.460 -0.032 0.000 0.280 103 C C 2.866 177.941 174.990 0.142 0.000 1.353 103 C CA 1.210 60.349 59.018 0.201 0.000 1.766 103 C CB -0.885 26.944 27.740 0.148 0.000 1.924 103 C HN 0.678 nan 8.230 nan 0.000 0.509 104 S N -2.121 113.559 115.700 -0.033 0.000 2.540 104 S HA 0.117 4.567 4.470 -0.032 0.000 0.218 104 S C 1.211 175.364 174.600 -0.745 0.000 0.977 104 S CA -0.065 57.943 58.200 -0.320 0.000 0.918 104 S CB -0.578 62.394 63.200 -0.380 0.000 0.806 104 S HN 0.660 nan 8.310 nan 0.000 0.496 105 Y N 1.874 121.952 120.300 -0.369 0.000 2.109 105 Y HA -0.089 4.441 4.550 -0.034 0.000 0.285 105 Y C 2.685 178.577 175.900 -0.015 0.000 1.131 105 Y CA 1.308 59.355 58.100 -0.087 0.000 1.121 105 Y CB -0.490 38.120 38.460 0.249 0.000 0.987 105 Y HN 0.123 nan 8.280 nan 0.000 0.495 106 V N 0.473 120.529 119.914 0.237 0.000 2.546 106 V HA -0.291 3.809 4.120 -0.032 0.000 0.254 106 V C 2.314 178.398 176.094 -0.017 0.000 1.076 106 V CA 2.167 64.505 62.300 0.064 0.000 1.087 106 V CB -0.428 31.445 31.823 0.083 0.000 0.674 106 V HN 0.469 nan 8.190 nan 0.000 0.470 107 E N 0.575 120.748 120.200 -0.045 0.000 2.060 107 E HA -0.141 4.190 4.350 -0.032 0.000 0.189 107 E C 2.457 179.017 176.600 -0.067 0.000 0.974 107 E CA 1.604 57.961 56.400 -0.072 0.000 0.808 107 E CB -0.142 29.514 29.700 -0.074 0.000 0.768 107 E HN 0.697 nan 8.360 nan 0.000 0.453 108 S N 0.434 116.065 115.700 -0.115 0.000 2.423 108 S HA -0.114 4.337 4.470 -0.032 0.000 0.231 108 S C 2.195 176.798 174.600 0.005 0.000 1.014 108 S CA 1.025 59.185 58.200 -0.065 0.000 0.965 108 S CB -0.455 62.690 63.200 -0.093 0.000 0.785 108 S HN 0.261 nan 8.310 nan 0.000 0.495 109 M N 2.259 121.868 119.600 0.015 0.000 2.358 109 M HA -0.089 4.372 4.480 -0.032 0.000 0.264 109 M C 1.617 177.928 176.300 0.017 0.000 1.064 109 M CA 1.727 57.043 55.300 0.028 0.000 1.093 109 M CB -0.387 32.222 32.600 0.016 0.000 1.401 109 M HN 0.712 nan 8.290 nan 0.000 0.440 110 T N -3.873 110.681 114.554 -0.001 0.000 2.985 110 T HA 0.151 4.482 4.350 -0.032 0.000 0.254 110 T C 1.553 176.404 174.700 0.251 0.000 1.021 110 T CA -0.381 61.742 62.100 0.039 0.000 0.957 110 T CB -0.087 68.562 68.868 -0.366 0.000 1.047 110 T HN 0.335 nan 8.240 nan 0.000 0.511 111 R N 1.610 122.203 120.500 0.156 0.000 2.154 111 R HA -0.141 4.179 4.340 -0.032 0.000 0.236 111 R C 2.629 179.062 176.300 0.221 0.000 1.121 111 R CA 2.389 58.601 56.100 0.187 0.000 0.915 111 R CB -1.293 29.037 30.300 0.049 0.000 0.856 111 R HN 0.472 nan 8.270 nan 0.000 0.431 112 G N -0.015 108.863 108.800 0.130 0.000 2.574 112 G HA2 -0.314 3.627 3.960 -0.032 0.000 0.220 112 G HA3 -0.314 3.627 3.960 -0.032 0.000 0.220 112 G C 0.782 175.743 174.900 0.102 0.000 1.173 112 G CA 1.495 46.649 45.100 0.090 0.000 0.772 112 G HN 0.533 nan 8.290 nan 0.000 0.585 113 Q N -0.300 119.598 119.800 0.164 0.000 2.157 113 Q HA 0.470 4.790 4.340 -0.032 0.000 0.229 113 Q C 1.282 177.287 176.000 0.008 0.000 0.827 113 Q CA 0.418 56.275 55.803 0.089 0.000 1.055 113 Q CB 0.568 29.363 28.738 0.096 0.000 1.157 113 Q HN 0.193 nan 8.270 nan 0.000 0.482 114 S N 0.618 116.181 115.700 -0.228 0.000 2.468 114 S HA -0.318 4.133 4.470 -0.032 0.000 0.300 114 S C 1.450 175.836 174.600 -0.358 0.000 0.973 114 S CA 1.658 59.411 58.200 -0.745 0.000 0.989 114 S CB -0.070 62.527 63.200 -1.005 0.000 0.683 114 S HN 0.462 nan 8.310 nan 0.000 0.513 115 E N 1.149 121.277 120.200 -0.121 0.000 2.413 115 E HA 0.179 4.510 4.350 -0.032 0.000 0.203 115 E C 0.531 177.146 176.600 0.026 0.000 0.957 115 E CA 0.294 56.665 56.400 -0.047 0.000 0.950 115 E CB -0.027 29.658 29.700 -0.025 0.000 0.957 115 E HN 0.943 nan 8.360 nan 0.000 0.497 116 N N -0.527 118.226 118.700 0.089 0.000 2.415 116 N HA -0.008 4.712 4.740 -0.032 0.000 0.248 116 N C 0.706 176.304 175.510 0.146 0.000 1.271 116 N CA -0.019 53.108 53.050 0.129 0.000 0.913 116 N CB 0.765 39.346 38.487 0.156 0.000 1.129 116 N HN -0.023 nan 8.380 nan 0.000 0.444 117 L N 0.494 121.790 121.223 0.122 0.000 2.492 117 L HA 0.056 4.377 4.340 -0.032 0.000 0.223 117 L C 2.243 179.184 176.870 0.119 0.000 1.132 117 L CA 0.338 55.244 54.840 0.110 0.000 0.850 117 L CB -0.182 41.931 42.059 0.090 0.000 0.966 117 L HN 0.795 nan 8.230 nan 0.000 0.454 118 M N -1.412 118.264 119.600 0.128 0.000 2.288 118 M HA -0.193 4.267 4.480 -0.032 0.000 0.266 118 M C 2.150 178.472 176.300 0.037 0.000 1.072 118 M CA 1.308 56.654 55.300 0.077 0.000 1.132 118 M CB -0.152 32.476 32.600 0.047 0.000 1.386 118 M HN 0.395 nan 8.290 nan 0.000 0.432 119 W N 1.979 123.236 121.300 -0.072 0.000 2.321 119 W HA -0.279 4.367 4.660 -0.023 0.000 0.306 119 W C 1.714 178.095 176.519 -0.229 0.000 1.217 119 W CA 2.058 59.301 57.345 -0.168 0.000 1.257 119 W CB -0.663 28.726 29.460 -0.120 0.000 1.145 119 W HN 0.370 nan 8.180 nan 0.000 0.509 120 D N -0.037 120.451 120.400 0.147 0.000 2.084 120 D HA -0.186 4.435 4.640 -0.032 0.000 0.194 120 D C 2.178 178.484 176.300 0.010 0.000 0.990 120 D CA 2.018 56.056 54.000 0.063 0.000 0.826 120 D CB -0.347 40.496 40.800 0.073 0.000 0.971 120 D HN 0.176 nan 8.370 nan 0.000 0.453 121 I N 1.259 121.853 120.570 0.039 0.000 2.194 121 I HA -0.283 3.868 4.170 -0.032 0.000 0.246 121 I C 2.505 178.661 176.117 0.064 0.000 1.093 121 I CA 0.850 62.197 61.300 0.078 0.000 1.355 121 I CB -0.318 37.753 38.000 0.118 0.000 1.046 121 I HN 0.037 nan 8.210 nan 0.000 0.413 122 L N 0.106 121.306 121.223 -0.039 0.000 2.201 122 L HA -0.137 4.184 4.340 -0.032 0.000 0.212 122 L C 2.584 179.357 176.870 -0.162 0.000 1.105 122 L CA 0.995 55.783 54.840 -0.086 0.000 0.775 122 L CB -0.547 41.348 42.059 -0.274 0.000 0.913 122 L HN 0.239 nan 8.230 nan 0.000 0.440 123 R N -0.045 120.317 120.500 -0.230 0.000 2.276 123 R HA -0.007 4.314 4.340 -0.032 0.000 0.203 123 R C 0.854 177.104 176.300 -0.084 0.000 1.017 123 R CA -0.041 55.951 56.100 -0.179 0.000 1.010 123 R CB -0.279 29.931 30.300 -0.150 0.000 0.900 123 R HN 0.374 nan 8.270 nan 0.000 0.469 124 N N 0.611 119.277 118.700 -0.057 0.000 2.431 124 N HA -0.044 4.677 4.740 -0.032 0.000 0.265 124 N C 0.352 175.777 175.510 -0.143 0.000 1.184 124 N CA 1.072 54.084 53.050 -0.063 0.000 0.943 124 N CB 0.763 39.266 38.487 0.026 0.000 1.080 124 N HN 0.349 nan 8.380 nan 0.000 0.477 125 G N 3.447 112.006 108.800 -0.401 0.000 2.159 125 G HA2 -0.214 3.726 3.960 -0.032 0.000 0.227 125 G HA3 -0.214 3.726 3.960 -0.032 0.000 0.227 125 G C -0.022 174.701 174.900 -0.296 0.000 0.986 125 G CA -0.233 44.458 45.100 -0.680 0.000 0.651 125 G HN 0.600 nan 8.290 nan 0.000 0.523 126 I N 1.563 121.992 120.570 -0.235 0.000 2.339 126 I HA 0.405 4.556 4.170 -0.032 0.000 0.290 126 I C 0.728 176.790 176.117 -0.092 0.000 0.994 126 I CA -1.111 60.083 61.300 -0.177 0.000 1.191 126 I CB 1.295 39.287 38.000 -0.013 0.000 1.343 126 I HN 0.020 nan 8.210 nan 0.000 0.458 127 I N 6.163 126.657 120.570 -0.128 0.000 2.471 127 I HA 0.006 4.156 4.170 -0.032 0.000 0.294 127 I C 0.926 177.135 176.117 0.153 0.000 1.123 127 I CA 0.402 61.725 61.300 0.038 0.000 1.336 127 I CB 0.128 38.180 38.000 0.087 0.000 1.430 127 I HN 0.545 nan 8.210 nan 0.000 0.533 128 S N 4.026 119.813 115.700 0.146 0.000 2.600 128 S HA 0.064 4.515 4.470 -0.032 0.000 0.265 128 S C 1.517 176.208 174.600 0.151 0.000 1.325 128 S CA -0.088 58.223 58.200 0.185 0.000 1.002 128 S CB 1.073 64.385 63.200 0.187 0.000 0.921 128 S HN 0.733 nan 8.310 nan 0.000 0.554 129 S N 2.371 118.142 115.700 0.118 0.000 2.383 129 S HA -0.115 4.335 4.470 -0.032 0.000 0.227 129 S C 2.010 176.659 174.600 0.082 0.000 1.026 129 S CA 1.214 59.458 58.200 0.073 0.000 0.981 129 S CB -1.146 62.064 63.200 0.016 0.000 0.818 129 S HN 0.908 nan 8.310 nan 0.000 0.472 130 S N 2.389 118.139 115.700 0.083 0.000 2.419 130 S HA -0.052 4.399 4.470 -0.032 0.000 0.235 130 S C 1.386 176.034 174.600 0.080 0.000 1.019 130 S CA 1.067 59.316 58.200 0.082 0.000 0.982 130 S CB -0.476 62.766 63.200 0.070 0.000 0.789 130 S HN 0.649 nan 8.310 nan 0.000 0.490 131 K N 0.419 120.867 120.400 0.080 0.000 2.397 131 K HA 0.384 4.684 4.320 -0.032 0.000 0.202 131 K C 1.270 177.909 176.600 0.065 0.000 1.022 131 K CA -0.129 56.196 56.287 0.064 0.000 1.141 131 K CB 0.301 32.840 32.500 0.066 0.000 0.857 131 K HN 0.232 nan 8.250 nan 0.000 0.514 132 L N 0.598 121.865 121.223 0.074 0.000 2.044 132 L HA -0.006 4.314 4.340 -0.032 0.000 0.205 132 L C 1.647 178.494 176.870 -0.039 0.000 1.075 132 L CA 1.533 56.418 54.840 0.074 0.000 0.747 132 L CB -0.364 41.755 42.059 0.098 0.000 0.903 132 L HN 0.170 nan 8.230 nan 0.000 0.435 133 L N -0.738 120.404 121.223 -0.135 0.000 2.109 133 L HA -0.055 4.265 4.340 -0.032 0.000 0.207 133 L C 2.654 179.407 176.870 -0.195 0.000 1.086 133 L CA 1.967 56.581 54.840 -0.377 0.000 0.760 133 L CB -0.896 40.872 42.059 -0.484 0.000 0.910 133 L HN 0.514 nan 8.230 nan 0.000 0.437 134 S N -2.019 113.628 115.700 -0.088 0.000 2.399 134 S HA -0.203 4.247 4.470 -0.032 0.000 0.231 134 S C 2.016 176.606 174.600 -0.017 0.000 1.022 134 S CA 1.881 60.054 58.200 -0.044 0.000 0.983 134 S CB -0.463 62.731 63.200 -0.011 0.000 0.803 134 S HN 0.592 nan 8.310 nan 0.000 0.480 135 T N 1.251 115.808 114.554 0.005 0.000 2.904 135 T HA 0.178 4.509 4.350 -0.032 0.000 0.267 135 T C 1.597 176.324 174.700 0.046 0.000 1.059 135 T CA 1.071 63.199 62.100 0.047 0.000 1.137 135 T CB -0.289 68.634 68.868 0.091 0.000 0.879 135 T HN 0.420 nan 8.240 nan 0.000 0.467 136 I N 0.430 121.004 120.570 0.006 0.000 2.202 136 I HA -0.136 4.014 4.170 -0.032 0.000 0.242 136 I C 2.529 178.645 176.117 -0.001 0.000 1.091 136 I CA 1.393 62.696 61.300 0.004 0.000 1.368 136 I CB -0.078 37.893 38.000 -0.049 0.000 1.058 136 I HN 0.125 nan 8.210 nan 0.000 0.410 137 K N 0.165 120.545 120.400 -0.033 0.000 2.116 137 K HA -0.040 4.261 4.320 -0.032 0.000 0.203 137 K C 1.243 177.847 176.600 0.007 0.000 1.052 137 K CA 1.264 57.541 56.287 -0.017 0.000 0.952 137 K CB -0.039 32.437 32.500 -0.040 0.000 0.729 137 K HN 0.265 nan 8.250 nan 0.000 0.446 138 N N -0.726 117.981 118.700 0.011 0.000 2.220 138 N HA 0.105 4.826 4.740 -0.032 0.000 0.195 138 N C -0.215 175.320 175.510 0.042 0.000 1.123 138 N CA 0.503 53.567 53.050 0.024 0.000 0.874 138 N CB 1.519 40.018 38.487 0.020 0.000 0.995 138 N HN 0.233 nan 8.380 nan 0.000 0.498 139 G N 1.143 109.975 108.800 0.052 0.000 2.758 139 G HA2 -0.152 3.789 3.960 -0.032 0.000 0.686 139 G HA3 -0.152 3.789 3.960 -0.032 0.000 0.686 139 G C -2.441 172.494 174.900 0.059 0.000 1.389 139 G CA -0.649 44.494 45.100 0.072 0.000 0.845 139 G HN 0.040 nan 8.290 nan 0.000 0.572 140 P HA 0.142 nan 4.420 nan 0.000 0.249 140 P C 1.265 178.485 177.300 -0.133 0.000 1.544 140 P CA 0.899 63.999 63.100 0.000 0.000 0.932 140 P CB -0.180 31.548 31.700 0.046 0.000 1.524 141 T N -0.976 113.534 114.554 -0.074 0.000 2.894 141 T HA -0.057 4.274 4.350 -0.032 0.000 0.258 141 T C 1.495 176.224 174.700 0.048 0.000 1.043 141 T CA 1.007 63.085 62.100 -0.037 0.000 1.141 141 T CB -0.355 68.596 68.868 0.138 0.000 0.873 141 T HN 0.087 nan 8.240 nan 0.000 0.449 142 K N 1.509 121.935 120.400 0.044 0.000 2.360 142 K HA 0.124 4.425 4.320 -0.032 0.000 0.201 142 K C 1.867 178.488 176.600 0.035 0.000 1.046 142 K CA 0.308 56.622 56.287 0.046 0.000 0.945 142 K CB -0.896 31.625 32.500 0.036 0.000 0.750 142 K HN 0.208 nan 8.250 nan 0.000 0.464 143 V N -0.038 119.886 119.914 0.017 0.000 3.406 143 V HA 0.014 4.115 4.120 -0.032 0.000 0.263 143 V C 0.259 176.236 176.094 -0.195 0.000 1.172 143 V CA 0.838 63.101 62.300 -0.062 0.000 1.140 143 V CB -0.334 31.454 31.823 -0.058 0.000 0.784 143 V HN 0.177 nan 8.190 nan 0.000 0.467 144 F N -0.072 119.826 119.950 -0.087 0.000 2.750 144 F HA 0.413 4.922 4.527 -0.031 0.000 0.297 144 F C 0.591 176.413 175.800 0.036 0.000 1.138 144 F CA -0.342 57.653 58.000 -0.008 0.000 1.346 144 F CB 0.431 39.407 39.000 -0.040 0.000 0.965 144 F HN 0.074 nan 8.300 nan 0.000 0.514 145 E N 0.949 121.228 120.200 0.132 0.000 2.238 145 E HA 0.399 4.729 4.350 -0.032 0.000 0.267 145 E C -1.918 174.723 176.600 0.068 0.000 0.887 145 E CA -2.001 54.460 56.400 0.100 0.000 0.769 145 E CB 0.825 30.574 29.700 0.082 0.000 1.187 145 E HN -0.022 nan 8.360 nan 0.000 0.416 156 G N -0.806 108.107 108.800 0.188 0.000 3.140 156 G HA2 0.900 4.841 3.960 -0.032 0.000 0.271 156 G HA3 0.900 4.841 3.960 -0.032 0.000 0.271 156 G C -0.231 174.699 174.900 0.050 0.000 1.370 156 G CA -0.547 44.625 45.100 0.120 0.000 1.014 156 G HN 1.933 nan 8.290 nan 0.000 0.541 157 G N -0.962 107.807 108.800 -0.052 0.000 2.526 157 G HA2 0.059 3.999 3.960 -0.032 0.000 0.250 157 G HA3 0.059 3.999 3.960 -0.032 0.000 0.250 157 G C -1.732 172.712 174.900 -0.760 0.000 1.289 157 G CA 0.303 45.214 45.100 -0.315 0.000 0.947 157 G HN 0.711 nan 8.290 nan 0.000 0.517 158 P HA 0.081 nan 4.420 nan 0.000 0.220 158 P C 1.864 178.961 177.300 -0.337 0.000 1.152 158 P CA 2.030 64.565 63.100 -0.942 0.000 0.812 158 P CB -0.048 31.333 31.700 -0.532 0.000 0.792 159 V N 0.040 119.779 119.914 -0.292 0.000 2.788 159 V HA -0.007 4.093 4.120 -0.032 0.000 0.251 159 V C 2.748 178.690 176.094 -0.253 0.000 1.068 159 V CA 1.501 63.646 62.300 -0.258 0.000 1.090 159 V CB -1.721 29.890 31.823 -0.353 0.000 0.710 159 V HN 0.061 nan 8.190 nan 0.000 0.467 160 A N 0.277 122.966 122.820 -0.218 0.000 1.898 160 A HA -0.179 4.121 4.320 -0.032 0.000 0.216 160 A C 2.080 179.655 177.584 -0.016 0.000 1.181 160 A CA 1.686 53.699 52.037 -0.040 0.000 0.620 160 A CB -0.712 18.361 19.000 0.122 0.000 0.819 160 A HN 0.479 nan 8.150 nan 0.000 0.442 161 F N 1.461 121.308 119.950 -0.172 0.000 2.120 161 F HA -0.115 4.388 4.527 -0.040 0.000 0.300 161 F C 2.262 178.001 175.800 -0.100 0.000 1.095 161 F CA 1.432 59.364 58.000 -0.114 0.000 1.249 161 F CB -0.723 38.238 39.000 -0.064 0.000 0.995 161 F HN 0.202 nan 8.300 nan 0.000 0.480 162 G N 0.728 109.452 108.800 -0.127 0.000 2.459 162 G HA2 -0.243 3.697 3.960 -0.032 0.000 0.217 162 G HA3 -0.243 3.697 3.960 -0.032 0.000 0.217 162 G C 1.670 176.444 174.900 -0.211 0.000 1.183 162 G CA 1.379 46.380 45.100 -0.165 0.000 0.776 162 G HN 0.456 nan 8.290 nan 0.000 0.552 163 L N -0.568 120.558 121.223 -0.163 0.000 2.131 163 L HA 0.163 4.484 4.340 -0.032 0.000 0.206 163 L C 2.830 179.613 176.870 -0.144 0.000 1.087 163 L CA 0.858 55.622 54.840 -0.126 0.000 0.767 163 L CB -0.471 41.541 42.059 -0.078 0.000 0.917 163 L HN 0.104 nan 8.230 nan 0.000 0.441 164 R N -0.249 120.149 120.500 -0.169 0.000 2.127 164 R HA -0.162 4.158 4.340 -0.032 0.000 0.238 164 R C 2.095 178.242 176.300 -0.255 0.000 1.134 164 R CA 1.881 57.877 56.100 -0.173 0.000 0.975 164 R CB -0.216 29.993 30.300 -0.151 0.000 0.865 164 R HN 0.419 nan 8.270 nan 0.000 0.447 165 C N -0.584 118.474 119.300 -0.404 0.000 2.609 165 C HA 0.167 4.608 4.460 -0.032 0.000 0.305 165 C C 2.076 176.947 174.990 -0.198 0.000 1.319 165 C CA -0.449 58.293 59.018 -0.460 0.000 1.793 165 C CB -0.023 27.145 27.740 -0.953 0.000 2.260 165 C HN 0.523 nan 8.230 nan 0.000 0.535 166 E N 1.511 121.610 120.200 -0.167 0.000 2.233 166 E HA -0.299 4.031 4.350 -0.032 0.000 0.210 166 E C 1.245 177.826 176.600 -0.032 0.000 1.046 166 E CA 1.909 58.264 56.400 -0.075 0.000 0.844 166 E CB -0.248 29.404 29.700 -0.080 0.000 0.741 166 E HN 0.608 nan 8.360 nan 0.000 0.465 167 D N -0.707 119.669 120.400 -0.040 0.000 2.088 167 D HA -0.113 4.508 4.640 -0.032 0.000 0.196 167 D C 1.917 178.220 176.300 0.005 0.000 0.983 167 D CA 2.119 56.109 54.000 -0.017 0.000 0.846 167 D CB -0.747 40.038 40.800 -0.026 0.000 0.992 167 D HN 0.141 nan 8.370 nan 0.000 0.448 168 T N 0.681 115.247 114.554 0.020 0.000 2.701 168 T HA -0.193 4.137 4.350 -0.032 0.000 0.265 168 T C 2.090 176.829 174.700 0.065 0.000 1.032 168 T CA 1.625 63.764 62.100 0.065 0.000 1.158 168 T CB -0.574 68.382 68.868 0.147 0.000 0.854 168 T HN -0.002 nan 8.240 nan 0.000 0.463 169 V N 0.951 120.914 119.914 0.081 0.000 2.591 169 V HA -0.091 4.010 4.120 -0.032 0.000 0.249 169 V C 2.384 178.453 176.094 -0.042 0.000 1.053 169 V CA 1.320 63.637 62.300 0.028 0.000 1.068 169 V CB -0.485 31.375 31.823 0.062 0.000 0.689 169 V HN 0.491 nan 8.190 nan 0.000 0.462 170 K N 0.450 120.836 120.400 -0.022 0.000 2.026 170 K HA -0.192 4.109 4.320 -0.032 0.000 0.208 170 K C 1.896 178.468 176.600 -0.048 0.000 1.048 170 K CA 1.966 58.233 56.287 -0.033 0.000 0.929 170 K CB -0.387 32.119 32.500 0.009 0.000 0.713 170 K HN 0.432 nan 8.250 nan 0.000 0.439 171 D N 1.054 121.437 120.400 -0.028 0.000 2.133 171 D HA -0.203 4.417 4.640 -0.032 0.000 0.192 171 D C 1.777 178.041 176.300 -0.061 0.000 1.001 171 D CA 1.331 55.312 54.000 -0.032 0.000 0.844 171 D CB -0.198 40.594 40.800 -0.013 0.000 0.944 171 D HN 0.167 nan 8.370 nan 0.000 0.447 172 I N 0.029 120.552 120.570 -0.078 0.000 2.179 172 I HA -0.229 3.921 4.170 -0.032 0.000 0.242 172 I C 2.264 178.264 176.117 -0.195 0.000 1.088 172 I CA 0.665 61.889 61.300 -0.127 0.000 1.357 172 I CB -0.300 37.616 38.000 -0.140 0.000 1.051 172 I HN -0.030 nan 8.210 nan 0.000 0.409 173 V N 0.447 120.227 119.914 -0.223 0.000 2.237 173 V HA -0.326 3.774 4.120 -0.032 0.000 0.245 173 V C 2.646 178.601 176.094 -0.231 0.000 1.046 173 V CA 1.971 64.073 62.300 -0.329 0.000 1.007 173 V CB -0.642 30.919 31.823 -0.438 0.000 0.638 173 V HN 0.551 nan 8.190 nan 0.000 0.445 174 C N -0.283 118.936 119.300 -0.134 0.000 2.418 174 C HA -0.180 4.261 4.460 -0.032 0.000 0.280 174 C C 2.819 177.773 174.990 -0.060 0.000 1.223 174 C CA 1.663 60.642 59.018 -0.065 0.000 1.736 174 C CB -0.883 26.840 27.740 -0.027 0.000 2.056 174 C HN 0.597 nan 8.230 nan 0.000 0.459 175 K N 0.133 120.496 120.400 -0.062 0.000 2.031 175 K HA -0.033 4.267 4.320 -0.032 0.000 0.205 175 K C 1.873 178.438 176.600 -0.058 0.000 1.049 175 K CA 1.289 57.548 56.287 -0.046 0.000 0.939 175 K CB -0.149 32.329 32.500 -0.036 0.000 0.717 175 K HN 0.463 nan 8.250 nan 0.000 0.438 176 L N 0.149 121.316 121.223 -0.094 0.000 2.253 176 L HA 0.046 4.367 4.340 -0.032 0.000 0.205 176 L C 2.219 179.010 176.870 -0.131 0.000 1.078 176 L CA 0.471 55.251 54.840 -0.101 0.000 0.805 176 L CB -0.053 41.933 42.059 -0.120 0.000 0.963 176 L HN 0.143 nan 8.230 nan 0.000 0.459 177 I N -1.321 119.124 120.570 -0.210 0.000 2.852 177 I HA -0.089 4.062 4.170 -0.032 0.000 0.264 177 I C 1.466 177.524 176.117 -0.097 0.000 1.179 177 I CA 0.109 61.261 61.300 -0.248 0.000 1.480 177 I CB 0.216 37.957 38.000 -0.433 0.000 1.111 177 I HN 0.309 nan 8.210 nan 0.000 0.441 178 C N -0.619 118.637 119.300 -0.074 0.000 2.451 178 C HA 0.587 5.028 4.460 -0.032 0.000 0.102 178 C C 2.015 177.002 174.990 -0.006 0.000 2.708 178 C CA 0.108 59.120 59.018 -0.010 0.000 1.944 178 C CB 0.101 27.848 27.740 0.013 0.000 2.859 178 C HN 0.476 nan 8.230 nan 0.000 0.331 179 G N -0.276 108.526 108.800 0.004 0.000 2.687 179 G HA2 0.195 4.136 3.960 -0.032 0.000 0.201 179 G HA3 0.195 4.136 3.960 -0.032 0.000 0.201 179 G C -0.691 174.209 174.900 -0.001 0.000 1.211 179 G CA 0.320 45.422 45.100 0.003 0.000 0.637 179 G HN 0.755 nan 8.290 nan 0.000 0.900 180 D N 0.807 121.209 120.400 0.003 0.000 2.344 180 D HA 0.565 5.186 4.640 -0.032 0.000 0.239 180 D C 1.052 177.350 176.300 -0.002 0.000 1.064 180 D CA -0.322 53.679 54.000 0.001 0.000 0.829 180 D CB 1.735 42.538 40.800 0.006 0.000 1.129 180 D HN 0.078 nan 8.370 nan 0.000 0.506 181 A N 2.602 125.417 122.820 -0.008 0.000 2.070 181 A HA -0.087 4.213 4.320 -0.032 0.000 0.220 181 A C 1.281 178.860 177.584 -0.009 0.000 1.159 181 A CA 0.895 52.926 52.037 -0.010 0.000 0.656 181 A CB -0.674 18.319 19.000 -0.012 0.000 0.800 181 A HN 0.668 nan 8.150 nan 0.000 0.453 182 S N 0.082 115.777 115.700 -0.008 0.000 3.829 182 S HA 0.556 5.007 4.470 -0.032 0.000 0.250 182 S C 0.025 174.618 174.600 -0.011 0.000 1.263 182 S CA 0.034 58.226 58.200 -0.013 0.000 0.955 182 S CB -0.625 62.566 63.200 -0.014 0.000 1.611 182 S HN 0.983 nan 8.310 nan 0.000 0.483 183 A N 2.557 125.372 122.820 -0.009 0.000 2.393 183 A HA 0.601 4.902 4.320 -0.032 0.000 0.306 183 A C -0.170 177.399 177.584 -0.024 0.000 1.050 183 A CA -0.919 51.121 52.037 0.005 0.000 0.724 183 A CB 0.895 19.921 19.000 0.043 0.000 1.248 183 A HN 0.546 nan 8.150 nan 0.000 0.424 184 N N 1.050 119.714 118.700 -0.060 0.000 2.452 184 N HA 0.117 4.837 4.740 -0.032 0.000 0.266 184 N C 0.826 176.214 175.510 -0.204 0.000 1.209 184 N CA 0.280 53.207 53.050 -0.205 0.000 0.929 184 N CB 0.547 38.831 38.487 -0.338 0.000 1.063 184 N HN 0.704 nan 8.380 nan 0.000 0.472 185 R N 1.463 121.834 120.500 -0.215 0.000 2.287 185 R HA 0.167 4.487 4.340 -0.032 0.000 0.197 185 R C -0.119 176.131 176.300 -0.084 0.000 0.900 185 R CA -0.100 55.990 56.100 -0.017 0.000 1.052 185 R CB 0.377 30.687 30.300 0.018 0.000 1.117 185 R HN 0.502 nan 8.270 nan 0.000 0.568 186 Q N 0.996 120.609 119.800 -0.312 0.000 2.294 186 Q HA 0.274 4.594 4.340 -0.032 0.000 0.257 186 Q C -1.078 174.659 176.000 -0.439 0.000 0.955 186 Q CA 0.426 56.101 55.803 -0.213 0.000 0.936 186 Q CB 0.924 29.575 28.738 -0.144 0.000 1.188 186 Q HN 0.011 nan 8.270 nan 0.000 0.420 187 F N -0.147 119.858 119.950 0.092 0.000 2.547 187 F HA 0.489 4.996 4.527 -0.034 0.000 0.316 187 F C 0.986 176.935 175.800 0.249 0.000 1.121 187 F CA -0.829 57.241 58.000 0.116 0.000 0.911 187 F CB 1.768 40.833 39.000 0.107 0.000 1.179 187 F HN 0.548 nan 8.300 nan 0.000 0.443 188 G N 1.138 110.138 108.800 0.333 0.000 2.489 188 G HA2 0.188 4.129 3.960 -0.032 0.000 0.271 188 G HA3 0.188 4.129 3.960 -0.032 0.000 0.271 188 G C -1.458 173.573 174.900 0.220 0.000 1.427 188 G CA -0.248 45.016 45.100 0.273 0.000 1.057 188 G HN 0.465 nan 8.290 nan 0.000 0.532 189 F N 0.341 120.032 119.950 -0.431 0.000 2.391 189 F HA 0.629 5.137 4.527 -0.030 0.000 0.359 189 F C 0.174 175.861 175.800 -0.189 0.000 1.122 189 F CA -0.982 56.766 58.000 -0.420 0.000 1.120 189 F CB 1.161 39.556 39.000 -1.010 0.000 1.142 189 F HN 0.062 nan 8.300 nan 0.000 0.483 190 M N 8.011 127.259 119.600 -0.587 0.000 2.047 190 M HA 0.377 4.837 4.480 -0.032 0.000 0.342 190 M C -0.627 175.367 176.300 -0.511 0.000 1.058 190 M CA -0.260 54.798 55.300 -0.402 0.000 0.991 190 M CB 0.885 33.249 32.600 -0.393 0.000 1.474 190 M HN 0.405 nan 8.290 nan 0.000 0.419 191 I N 1.406 121.772 120.570 -0.339 0.000 2.588 191 I HA 0.022 4.173 4.170 -0.032 0.000 0.283 191 I C 0.886 176.993 176.117 -0.017 0.000 1.119 191 I CA -0.013 61.151 61.300 -0.227 0.000 1.419 191 I CB 1.112 39.054 38.000 -0.096 0.000 1.394 191 I HN 0.585 nan 8.210 nan 0.000 0.562 192 S N 7.712 123.387 115.700 -0.042 0.000 2.481 192 S HA 0.175 4.625 4.470 -0.032 0.000 0.282 192 S C -1.520 173.060 174.600 -0.033 0.000 1.243 192 S CA -1.236 56.972 58.200 0.014 0.000 1.078 192 S CB 0.647 63.882 63.200 0.058 0.000 0.916 192 S HN 0.360 nan 8.310 nan 0.000 0.495 193 P HA -0.022 nan 4.420 nan 0.000 0.220 193 P C 1.417 178.748 177.300 0.051 0.000 1.152 193 P CA 1.014 64.137 63.100 0.038 0.000 0.812 193 P CB -0.208 31.428 31.700 -0.106 0.000 0.792 194 T N -3.598 110.965 114.554 0.014 0.000 3.067 194 T HA -0.043 4.287 4.350 -0.032 0.000 0.261 194 T C 0.882 175.563 174.700 -0.033 0.000 1.110 194 T CA 1.260 63.370 62.100 0.017 0.000 1.113 194 T CB -0.739 68.160 68.868 0.051 0.000 0.917 194 T HN 0.214 nan 8.240 nan 0.000 0.499 195 D N -0.686 119.666 120.400 -0.080 0.000 2.415 195 D HA 0.292 4.913 4.640 -0.032 0.000 0.269 195 D C 1.665 177.769 176.300 -0.325 0.000 1.099 195 D CA 0.289 54.201 54.000 -0.146 0.000 0.865 195 D CB -0.752 40.016 40.800 -0.054 0.000 1.359 195 D HN 0.330 nan 8.370 nan 0.000 0.506 196 G N 0.835 109.416 108.800 -0.365 0.000 2.180 196 G HA2 -0.331 3.609 3.960 -0.032 0.000 0.263 196 G HA3 -0.331 3.609 3.960 -0.032 0.000 0.263 196 G C 0.829 175.346 174.900 -0.637 0.000 0.989 196 G CA 1.069 45.857 45.100 -0.519 0.000 0.692 196 G HN 0.466 nan 8.290 nan 0.000 0.526 197 I N -1.640 118.503 120.570 -0.713 0.000 3.039 197 I HA 0.309 4.460 4.170 -0.032 0.000 0.270 197 I C 0.735 176.312 176.117 -0.901 0.000 1.150 197 I CA 0.068 60.703 61.300 -1.108 0.000 1.448 197 I CB 0.059 37.169 38.000 -1.483 0.000 1.197 197 I HN 0.058 nan 8.210 nan 0.000 0.450 198 F N 1.091 120.860 119.950 -0.302 0.000 2.397 198 F HA 0.622 5.127 4.527 -0.037 0.000 0.331 198 F C 0.772 176.452 175.800 -0.199 0.000 1.090 198 F CA -0.845 57.037 58.000 -0.196 0.000 1.065 198 F CB 1.028 39.940 39.000 -0.147 0.000 1.184 198 F HN -0.210 nan 8.300 nan 0.000 0.499 199 G N 0.619 109.440 108.800 0.035 0.000 2.537 199 G HA2 0.683 4.624 3.960 -0.032 0.000 0.308 199 G HA3 0.683 4.624 3.960 -0.032 0.000 0.308 199 G C -1.922 172.901 174.900 -0.128 0.000 1.237 199 G CA -0.885 44.092 45.100 -0.205 0.000 0.968 199 G HN 0.582 nan 8.290 nan 0.000 0.481 200 V N -0.408 119.328 119.914 -0.296 0.000 2.971 200 V HA 0.696 4.796 4.120 -0.032 0.000 0.309 200 V C -0.631 175.435 176.094 -0.048 0.000 1.130 200 V CA -0.701 61.523 62.300 -0.125 0.000 0.964 200 V CB 2.667 34.388 31.823 -0.170 0.000 1.029 200 V HN 0.805 nan 8.190 nan 0.000 0.427 201 S N 5.035 120.808 115.700 0.121 0.000 2.707 201 S HA 0.594 5.045 4.470 -0.032 0.000 0.312 201 S C -0.542 174.078 174.600 0.034 0.000 1.116 201 S CA -0.485 57.840 58.200 0.207 0.000 1.078 201 S CB 0.988 64.463 63.200 0.458 0.000 0.997 201 S HN 0.535 nan 8.310 nan 0.000 0.477 202 L N 2.099 123.261 121.223 -0.103 0.000 2.461 202 L HA 0.178 4.499 4.340 -0.032 0.000 0.272 202 L C 1.514 178.281 176.870 -0.171 0.000 1.197 202 L CA -0.155 54.495 54.840 -0.316 0.000 0.836 202 L CB 0.534 42.085 42.059 -0.847 0.000 1.105 202 L HN 0.615 nan 8.230 nan 0.000 0.477 203 S N 1.761 117.378 115.700 -0.139 0.000 2.309 203 S HA 0.087 4.537 4.470 -0.032 0.000 0.206 203 S C 0.101 174.730 174.600 0.049 0.000 1.028 203 S CA 0.630 58.818 58.200 -0.020 0.000 0.972 203 S CB 0.099 63.284 63.200 -0.025 0.000 0.961 203 S HN 0.414 nan 8.310 nan 0.000 0.449 204 L N -0.210 121.023 121.223 0.017 0.000 2.333 204 L HA 0.703 5.023 4.340 -0.032 0.000 0.263 204 L C -1.456 175.433 176.870 0.032 0.000 1.014 204 L CA -0.495 54.447 54.840 0.171 0.000 0.820 204 L CB 2.060 44.245 42.059 0.211 0.000 1.352 204 L HN 0.402 nan 8.230 nan 0.000 0.421 205 C N 3.299 122.718 119.300 0.199 0.000 2.811 205 C HA 0.780 5.220 4.460 -0.032 0.000 0.352 205 C C -1.220 173.936 174.990 0.277 0.000 1.098 205 C CA -0.486 58.622 59.018 0.150 0.000 1.295 205 C CB 0.828 28.578 27.740 0.016 0.000 1.758 205 C HN 0.652 nan 8.230 nan 0.000 0.488 206 V N 6.990 127.025 119.914 0.202 0.000 2.630 206 V HA 0.632 4.732 4.120 -0.032 0.000 0.305 206 V C 0.004 176.174 176.094 0.127 0.000 1.046 206 V CA -0.216 62.193 62.300 0.181 0.000 0.934 206 V CB 1.711 33.669 31.823 0.225 0.000 1.003 206 V HN 0.985 nan 8.190 nan 0.000 0.451 207 N N 0.747 119.504 118.700 0.096 0.000 2.862 207 N HA -0.123 4.597 4.740 -0.032 0.000 0.246 207 N C -0.581 174.966 175.510 0.060 0.000 1.111 207 N CA 0.950 54.040 53.050 0.067 0.000 0.688 207 N CB -1.065 37.461 38.487 0.064 0.000 1.018 207 N HN 0.785 nan 8.380 nan 0.000 0.556 208 V N -2.492 117.443 119.914 0.035 0.000 2.483 208 V HA 0.712 4.812 4.120 -0.032 0.000 0.295 208 V C 0.685 176.732 176.094 -0.078 0.000 1.035 208 V CA -0.631 61.637 62.300 -0.053 0.000 0.896 208 V CB 2.446 34.192 31.823 -0.129 0.000 0.986 208 V HN 0.135 nan 8.190 nan 0.000 0.447 209 E N 2.258 122.402 120.200 -0.094 0.000 2.405 209 E HA 0.701 5.031 4.350 -0.032 0.000 0.249 209 E C -0.482 176.061 176.600 -0.094 0.000 1.028 209 E CA -0.810 55.547 56.400 -0.073 0.000 0.897 209 E CB 1.915 31.590 29.700 -0.040 0.000 1.262 209 E HN 0.852 nan 8.360 nan 0.000 0.442 210 S N 0.396 116.056 115.700 -0.067 0.000 2.739 210 S HA 0.404 4.855 4.470 -0.032 0.000 0.306 210 S C -0.685 173.891 174.600 -0.040 0.000 1.115 210 S CA -0.914 57.251 58.200 -0.057 0.000 0.985 210 S CB 1.109 64.275 63.200 -0.056 0.000 1.133 210 S HN 0.355 nan 8.310 nan 0.000 0.541 211 Q N 0.758 120.540 119.800 -0.029 0.000 3.449 211 Q HA 0.303 4.624 4.340 -0.032 0.000 0.272 211 Q C 0.671 176.621 176.000 -0.084 0.000 0.787 211 Q CA 0.059 55.817 55.803 -0.075 0.000 0.904 211 Q CB 0.631 29.301 28.738 -0.113 0.000 1.536 211 Q HN 1.054 nan 8.270 nan 0.000 0.387 212 G N 2.603 111.368 108.800 -0.058 0.000 2.646 212 G HA2 -0.420 3.521 3.960 -0.032 0.000 0.324 212 G HA3 -0.420 3.521 3.960 -0.032 0.000 0.324 212 G C 0.583 175.485 174.900 0.002 0.000 1.195 212 G CA 0.915 45.990 45.100 -0.042 0.000 0.976 212 G HN 0.459 nan 8.290 nan 0.000 0.546 213 D N 0.758 121.186 120.400 0.046 0.000 2.264 213 D HA 0.135 4.756 4.640 -0.032 0.000 0.208 213 D C 1.151 177.588 176.300 0.228 0.000 0.966 213 D CA 0.759 54.840 54.000 0.135 0.000 0.864 213 D CB -0.093 40.821 40.800 0.191 0.000 0.933 213 D HN 0.154 nan 8.370 nan 0.000 0.499 214 F N 0.124 119.983 119.950 -0.151 0.000 2.380 214 F HA 0.432 4.941 4.527 -0.030 0.000 0.319 214 F C 0.706 176.407 175.800 -0.165 0.000 1.113 214 F CA -1.423 56.477 58.000 -0.167 0.000 1.056 214 F CB 0.706 39.587 39.000 -0.198 0.000 1.289 214 F HN -0.335 nan 8.300 nan 0.000 0.515 215 I N 2.956 123.490 120.570 -0.059 0.000 2.439 215 I HA 0.208 4.359 4.170 -0.032 0.000 0.283 215 I C -1.243 174.730 176.117 -0.241 0.000 1.023 215 I CA -0.790 60.381 61.300 -0.215 0.000 1.100 215 I CB 1.729 39.500 38.000 -0.383 0.000 1.238 215 I HN 0.213 nan 8.210 nan 0.000 0.445 216 L N 7.706 128.835 121.223 -0.157 0.000 2.295 216 L HA 0.443 4.763 4.340 -0.032 0.000 0.288 216 L C -0.840 175.969 176.870 -0.101 0.000 1.079 216 L CA 0.296 55.099 54.840 -0.062 0.000 0.830 216 L CB -0.209 41.846 42.059 -0.006 0.000 1.200 216 L HN 0.238 nan 8.230 nan 0.000 0.438 217 F N 3.663 123.640 119.950 0.045 0.000 2.506 217 F HA 0.245 4.752 4.527 -0.034 0.000 0.371 217 F C 1.485 177.291 175.800 0.010 0.000 1.078 217 F CA 0.330 58.342 58.000 0.020 0.000 1.195 217 F CB 0.627 39.626 39.000 -0.003 0.000 1.099 217 F HN 0.650 nan 8.300 nan 0.000 0.548 218 T N -1.440 113.212 114.554 0.165 0.000 2.814 218 T HA 0.190 4.521 4.350 -0.032 0.000 0.284 218 T C 0.580 175.327 174.700 0.077 0.000 0.998 218 T CA -0.581 61.575 62.100 0.092 0.000 0.935 218 T CB 1.105 70.006 68.868 0.055 0.000 1.167 218 T HN 0.566 nan 8.240 nan 0.000 0.545 219 D N -1.431 118.992 120.400 0.038 0.000 2.358 219 D HA 0.065 4.686 4.640 -0.032 0.000 0.224 219 D C 1.000 177.308 176.300 0.013 0.000 1.123 219 D CA -0.325 53.683 54.000 0.013 0.000 0.833 219 D CB -0.315 40.483 40.800 -0.003 0.000 0.946 219 D HN 0.691 nan 8.370 nan 0.000 0.505 220 R N -0.048 120.468 120.500 0.027 0.000 2.515 220 R HA 0.293 4.614 4.340 -0.032 0.000 0.294 220 R C -0.036 176.284 176.300 0.033 0.000 1.021 220 R CA -0.467 55.649 56.100 0.026 0.000 1.081 220 R CB 0.149 30.467 30.300 0.030 0.000 1.263 220 R HN -0.122 nan 8.270 nan 0.000 0.557 221 S N 1.065 116.786 115.700 0.036 0.000 2.516 221 S HA 0.055 4.506 4.470 -0.032 0.000 0.282 221 S C -0.172 174.411 174.600 -0.027 0.000 1.286 221 S CA -0.175 58.051 58.200 0.045 0.000 1.066 221 S CB 0.637 63.883 63.200 0.076 0.000 0.884 221 S HN 0.352 nan 8.310 nan 0.000 0.491 222 C N 5.473 124.744 119.300 -0.050 0.000 2.322 222 C HA 0.501 4.942 4.460 -0.032 0.000 0.324 222 C C 0.256 175.038 174.990 -0.348 0.000 1.249 222 C CA -0.842 58.046 59.018 -0.217 0.000 1.453 222 C CB -0.758 26.862 27.740 -0.201 0.000 2.145 222 C HN 0.781 nan 8.230 nan 0.000 0.466 223 I N 4.136 124.463 120.570 -0.405 0.000 2.428 223 I HA 0.285 4.435 4.170 -0.032 0.000 0.289 223 I C -0.763 175.028 176.117 -0.543 0.000 1.019 223 I CA 0.011 61.098 61.300 -0.355 0.000 1.351 223 I CB 0.704 38.557 38.000 -0.244 0.000 1.412 223 I HN 0.591 nan 8.210 nan 0.000 0.513 224 Y N 4.106 124.367 120.300 -0.065 0.000 2.349 224 Y HA 0.259 4.788 4.550 -0.035 0.000 0.324 224 Y C -0.066 175.786 175.900 -0.080 0.000 1.005 224 Y CA -0.967 57.101 58.100 -0.052 0.000 1.240 224 Y CB 1.247 39.690 38.460 -0.029 0.000 1.117 224 Y HN 0.418 nan 8.280 nan 0.000 0.463 225 E N 4.140 124.360 120.200 0.033 0.000 2.217 225 E HA 0.288 4.618 4.350 -0.032 0.000 0.279 225 E C -0.822 175.748 176.600 -0.049 0.000 1.068 225 E CA 0.045 56.407 56.400 -0.063 0.000 0.882 225 E CB 0.293 29.904 29.700 -0.149 0.000 1.039 225 E HN 0.542 nan 8.360 nan 0.000 0.418 226 I N 4.237 124.772 120.570 -0.059 0.000 2.353 226 I HA 0.295 4.445 4.170 -0.032 0.000 0.293 226 I C 0.041 176.116 176.117 -0.070 0.000 0.992 226 I CA -0.773 60.504 61.300 -0.039 0.000 1.268 226 I CB 1.059 39.050 38.000 -0.014 0.000 1.387 226 I HN 0.167 nan 8.210 nan 0.000 0.478 227 K N 5.067 125.459 120.400 -0.013 0.000 2.471 227 K HA 0.478 4.778 4.320 -0.032 0.000 0.252 227 K C -1.589 175.094 176.600 0.138 0.000 0.938 227 K CA -0.279 56.041 56.287 0.055 0.000 0.796 227 K CB 1.828 34.394 32.500 0.109 0.000 1.161 227 K HN 0.531 nan 8.250 nan 0.000 0.425 228 C N 3.029 122.446 119.300 0.196 0.000 2.273 228 C HA 0.430 4.870 4.460 -0.032 0.000 0.328 228 C C -0.118 175.203 174.990 0.552 0.000 1.275 228 C CA -1.262 57.970 59.018 0.358 0.000 1.704 228 C CB -0.037 27.834 27.740 0.218 0.000 2.326 228 C HN 0.564 nan 8.230 nan 0.000 0.517 229 R N 2.505 123.312 120.500 0.513 0.000 2.419 229 R HA 0.103 4.423 4.340 -0.032 0.000 0.305 229 R C 0.407 177.040 176.300 0.555 0.000 1.242 229 R CA -0.705 55.712 56.100 0.528 0.000 1.105 229 R CB -0.716 29.895 30.300 0.519 0.000 1.116 229 R HN 0.859 nan 8.270 nan 0.000 0.523 230 F N 3.483 123.611 119.950 0.297 0.000 2.293 230 F HA -0.146 4.370 4.527 -0.018 0.000 0.300 230 F C 1.687 177.458 175.800 -0.048 0.000 1.086 230 F CA 1.377 59.310 58.000 -0.111 0.000 1.375 230 F CB 0.301 39.250 39.000 -0.086 0.000 1.045 230 F HN 0.355 nan 8.300 nan 0.000 0.516 231 K N -1.448 118.977 120.400 0.042 0.000 2.555 231 K HA -0.132 4.169 4.320 -0.032 0.000 0.193 231 K C 0.301 176.719 176.600 -0.303 0.000 1.032 231 K CA 1.126 57.310 56.287 -0.171 0.000 1.004 231 K CB -0.641 31.796 32.500 -0.105 0.000 0.804 231 K HN 0.391 nan 8.250 nan 0.000 0.496 232 Y N 0.785 121.093 120.300 0.015 0.000 2.660 232 Y HA 0.224 4.754 4.550 -0.034 0.000 0.254 232 Y C 0.049 176.076 175.900 0.211 0.000 1.176 232 Y CA -1.151 57.026 58.100 0.129 0.000 1.195 232 Y CB 0.758 39.458 38.460 0.400 0.000 1.190 232 Y HN 0.026 nan 8.280 nan 0.000 0.535 233 L N 1.981 123.210 121.223 0.011 0.000 2.426 233 L HA 0.303 4.623 4.340 -0.032 0.000 0.271 233 L C -0.411 176.520 176.870 0.101 0.000 1.169 233 L CA -0.381 54.415 54.840 -0.074 0.000 0.836 233 L CB -0.350 41.386 42.059 -0.539 0.000 1.112 233 L HN 0.181 nan 8.230 nan 0.000 0.465 234 F N 0.723 120.661 119.950 -0.020 0.000 2.773 234 F HA 0.734 5.241 4.527 -0.033 0.000 0.314 234 F C -0.913 174.908 175.800 0.035 0.000 1.160 234 F CA -0.971 57.034 58.000 0.008 0.000 0.920 234 F CB 0.744 39.780 39.000 0.059 0.000 1.323 234 F HN 0.310 nan 8.300 nan 0.000 0.457 235 S N 0.588 116.400 115.700 0.187 0.000 2.578 235 S HA 0.436 4.886 4.470 -0.032 0.000 0.301 235 S C -0.813 173.889 174.600 0.169 0.000 1.091 235 S CA -1.093 57.133 58.200 0.043 0.000 1.032 235 S CB 1.504 64.720 63.200 0.027 0.000 1.064 235 S HN 0.484 nan 8.310 nan 0.000 0.508 236 K N 2.774 123.184 120.400 0.017 0.000 2.083 236 K HA 0.189 4.490 4.320 -0.032 0.000 0.246 236 K C -0.260 176.125 176.600 -0.358 0.000 1.160 236 K CA 0.110 56.290 56.287 -0.179 0.000 1.060 236 K CB -0.087 32.430 32.500 0.029 0.000 1.417 236 K HN 0.589 nan 8.250 nan 0.000 0.329 237 S N 1.617 116.992 115.700 -0.541 0.000 2.572 237 S HA 0.211 4.661 4.470 -0.032 0.000 0.274 237 S C -0.421 173.928 174.600 -0.417 0.000 1.150 237 S CA -0.791 57.240 58.200 -0.282 0.000 0.944 237 S CB 1.141 64.332 63.200 -0.016 0.000 1.071 237 S HN 0.439 nan 8.310 nan 0.000 0.479 238 E N 3.287 123.245 120.200 -0.404 0.000 2.594 238 E HA 0.210 4.541 4.350 -0.032 0.000 0.300 238 E C -0.869 175.211 176.600 -0.867 0.000 1.568 238 E CA 0.138 56.260 56.400 -0.463 0.000 1.811 238 E CB -0.138 29.321 29.700 -0.402 0.000 1.458 238 E HN 0.666 nan 8.360 nan 0.000 0.470 239 F N -0.978 118.970 119.950 -0.004 0.000 2.974 239 F HA 0.132 4.639 4.527 -0.033 0.000 0.357 239 F C 0.415 176.233 175.800 0.030 0.000 1.114 239 F CA -0.769 57.240 58.000 0.015 0.000 1.099 239 F CB 0.681 39.682 39.000 0.001 0.000 1.205 239 F HN -0.023 nan 8.300 nan 0.000 0.535 240 D N 1.400 121.889 120.400 0.148 0.000 2.304 240 D HA 0.243 4.863 4.640 -0.032 0.000 0.250 240 D C -1.784 174.597 176.300 0.135 0.000 1.107 240 D CA -1.620 52.471 54.000 0.153 0.000 0.885 240 D CB 1.732 42.653 40.800 0.202 0.000 1.192 240 D HN -0.144 nan 8.370 nan 0.000 0.436 241 P HA 0.085 nan 4.420 nan 0.000 0.224 241 P C 0.869 178.159 177.300 -0.016 0.000 1.157 241 P CA 0.640 63.757 63.100 0.029 0.000 0.799 241 P CB 0.321 32.018 31.700 -0.004 0.000 0.809 242 I N -2.672 117.872 120.570 -0.043 0.000 2.494 242 I HA -0.140 4.010 4.170 -0.032 0.000 0.250 242 I C 2.286 178.279 176.117 -0.206 0.000 1.112 242 I CA 0.434 61.608 61.300 -0.209 0.000 1.438 242 I CB -0.505 37.269 38.000 -0.377 0.000 1.111 242 I HN -0.162 nan 8.210 nan 0.000 0.431 243 Y N 2.955 123.124 120.300 -0.217 0.000 2.096 243 Y HA -0.292 4.238 4.550 -0.033 0.000 0.276 243 Y C -0.702 175.236 175.900 0.064 0.000 1.209 243 Y CA 2.353 60.415 58.100 -0.063 0.000 1.137 243 Y CB -1.777 36.766 38.460 0.139 0.000 0.956 243 Y HN 0.128 nan 8.280 nan 0.000 0.506 244 P HA -0.209 nan 4.420 nan 0.000 0.214 244 P C 1.977 179.192 177.300 -0.141 0.000 1.163 244 P CA 2.925 65.973 63.100 -0.086 0.000 0.883 244 P CB -0.394 31.307 31.700 0.002 0.000 0.788 245 S N -1.972 113.680 115.700 -0.081 0.000 2.419 245 S HA -0.232 4.218 4.470 -0.032 0.000 0.233 245 S C 2.079 176.689 174.600 0.015 0.000 1.016 245 S CA 0.933 59.111 58.200 -0.036 0.000 0.974 245 S CB -1.729 61.455 63.200 -0.027 0.000 0.786 245 S HN 0.138 nan 8.310 nan 0.000 0.492 246 Y N 3.335 123.553 120.300 -0.136 0.000 2.184 246 Y HA -0.061 4.470 4.550 -0.031 0.000 0.290 246 Y C 2.446 178.216 175.900 -0.216 0.000 1.129 246 Y CA 1.865 59.855 58.100 -0.183 0.000 1.144 246 Y CB -0.985 37.269 38.460 -0.344 0.000 0.995 246 Y HN 0.322 nan 8.280 nan 0.000 0.513 247 T N 0.596 114.836 114.554 -0.522 0.000 2.915 247 T HA -0.090 4.241 4.350 -0.032 0.000 0.269 247 T C 2.140 176.669 174.700 -0.284 0.000 1.071 247 T CA 0.998 62.838 62.100 -0.434 0.000 1.132 247 T CB -0.767 67.916 68.868 -0.307 0.000 0.878 247 T HN 0.449 nan 8.240 nan 0.000 0.479 248 A N 1.895 124.577 122.820 -0.231 0.000 1.865 248 A HA -0.023 4.277 4.320 -0.032 0.000 0.217 248 A C 2.249 179.728 177.584 -0.176 0.000 1.191 248 A CA 1.374 53.313 52.037 -0.164 0.000 0.623 248 A CB -0.963 17.966 19.000 -0.119 0.000 0.826 248 A HN 0.388 nan 8.150 nan 0.000 0.444 249 L N -1.299 119.795 121.223 -0.215 0.000 2.012 249 L HA -0.201 4.119 4.340 -0.032 0.000 0.210 249 L C 2.287 179.042 176.870 -0.193 0.000 1.073 249 L CA 2.342 57.060 54.840 -0.204 0.000 0.748 249 L CB -0.999 40.905 42.059 -0.259 0.000 0.891 249 L HN 0.577 nan 8.230 nan 0.000 0.431 250 Y N 0.707 120.696 120.300 -0.518 0.000 2.070 250 Y HA -0.340 4.191 4.550 -0.031 0.000 0.280 250 Y C 2.403 178.157 175.900 -0.244 0.000 1.148 250 Y CA 1.927 59.772 58.100 -0.426 0.000 1.125 250 Y CB 0.017 38.146 38.460 -0.552 0.000 0.975 250 Y HN 0.287 nan 8.280 nan 0.000 0.492 251 K N 0.313 120.578 120.400 -0.226 0.000 2.228 251 K HA -0.032 4.269 4.320 -0.032 0.000 0.202 251 K C 0.423 176.926 176.600 -0.163 0.000 1.051 251 K CA 0.968 57.101 56.287 -0.256 0.000 0.960 251 K CB -0.060 32.298 32.500 -0.237 0.000 0.743 251 K HN 0.228 nan 8.250 nan 0.000 0.458 252 R N 1.715 122.137 120.500 -0.129 0.000 2.564 252 R HA 0.264 4.584 4.340 -0.032 0.000 0.282 252 R C -2.763 173.487 176.300 -0.084 0.000 1.573 252 R CA -1.793 54.247 56.100 -0.099 0.000 1.588 252 R CB 1.410 31.657 30.300 -0.089 0.000 1.154 252 R HN 0.010 nan 8.270 nan 0.000 0.606 253 P HA 0.079 nan 4.420 nan 0.000 0.271 253 P C -0.463 176.802 177.300 -0.059 0.000 1.226 253 P CA -0.252 62.806 63.100 -0.070 0.000 0.765 253 P CB 0.609 32.268 31.700 -0.069 0.000 0.835 254 C N 1.188 120.465 119.300 -0.038 0.000 3.076 254 C HA 0.259 4.700 4.460 -0.032 0.000 0.324 254 C C 1.621 176.635 174.990 0.041 0.000 1.360 254 C CA -0.822 58.184 59.018 -0.019 0.000 1.210 254 C CB 0.564 28.288 27.740 -0.027 0.000 1.407 254 C HN 0.533 nan 8.230 nan 0.000 0.433 255 K N 0.464 120.897 120.400 0.056 0.000 2.000 255 K HA -0.241 4.060 4.320 -0.032 0.000 0.218 255 K C 2.164 178.750 176.600 -0.023 0.000 1.053 255 K CA 2.631 58.980 56.287 0.103 0.000 0.946 255 K CB -0.300 32.252 32.500 0.086 0.000 0.723 255 K HN 0.632 nan 8.250 nan 0.000 0.446 256 R N 0.634 121.085 120.500 -0.083 0.000 2.103 256 R HA -0.098 4.222 4.340 -0.032 0.000 0.242 256 R C 2.506 178.720 176.300 -0.143 0.000 1.142 256 R CA 1.874 57.883 56.100 -0.153 0.000 0.960 256 R CB -1.087 29.145 30.300 -0.114 0.000 0.858 256 R HN 0.295 nan 8.270 nan 0.000 0.439 257 S N -0.827 114.832 115.700 -0.069 0.000 2.355 257 S HA -0.118 4.332 4.470 -0.032 0.000 0.222 257 S C 1.742 176.348 174.600 0.010 0.000 1.031 257 S CA 1.070 59.242 58.200 -0.046 0.000 0.993 257 S CB -0.464 62.713 63.200 -0.039 0.000 0.859 257 S HN 0.392 nan 8.310 nan 0.000 0.453 258 F N 2.107 121.994 119.950 -0.104 0.000 2.216 258 F HA 0.005 4.512 4.527 -0.034 0.000 0.300 258 F C 1.716 177.485 175.800 -0.051 0.000 1.085 258 F CA 1.049 59.026 58.000 -0.040 0.000 1.326 258 F CB -0.462 38.545 39.000 0.010 0.000 1.027 258 F HN 0.230 nan 8.300 nan 0.000 0.497 259 I N 0.029 120.335 120.570 -0.441 0.000 2.226 259 I HA -0.310 3.841 4.170 -0.032 0.000 0.245 259 I C 2.577 178.417 176.117 -0.461 0.000 1.100 259 I CA 1.298 62.071 61.300 -0.878 0.000 1.374 259 I CB -0.456 36.881 38.000 -1.106 0.000 1.057 259 I HN 0.021 nan 8.210 nan 0.000 0.413 260 R N -0.229 120.100 120.500 -0.284 0.000 2.148 260 R HA -0.152 4.169 4.340 -0.032 0.000 0.227 260 R C 2.271 178.497 176.300 -0.124 0.000 1.103 260 R CA 1.336 57.330 56.100 -0.178 0.000 0.983 260 R CB -0.404 29.819 30.300 -0.128 0.000 0.874 260 R HN 0.320 nan 8.270 nan 0.000 0.451 261 F N 1.458 121.257 119.950 -0.252 0.000 2.060 261 F HA -0.192 4.315 4.527 -0.033 0.000 0.295 261 F C 2.139 177.804 175.800 -0.225 0.000 1.120 261 F CA 1.178 59.038 58.000 -0.233 0.000 1.205 261 F CB -0.179 38.688 39.000 -0.223 0.000 0.986 261 F HN -0.201 nan 8.300 nan 0.000 0.470 262 I N 1.259 121.626 120.570 -0.337 0.000 2.181 262 I HA -0.366 3.785 4.170 -0.032 0.000 0.247 262 I C 1.508 177.613 176.117 -0.020 0.000 1.081 262 I CA 1.539 62.696 61.300 -0.239 0.000 1.340 262 I CB -1.530 36.356 38.000 -0.190 0.000 1.036 262 I HN 0.304 nan 8.210 nan 0.000 0.417 263 N N 0.191 118.832 118.700 -0.098 0.000 2.383 263 N HA -0.018 4.703 4.740 -0.032 0.000 0.192 263 N C 1.666 177.108 175.510 -0.113 0.000 1.141 263 N CA 0.624 53.631 53.050 -0.072 0.000 0.851 263 N CB -0.007 38.429 38.487 -0.085 0.000 0.976 263 N HN 0.390 nan 8.380 nan 0.000 0.465 264 S N -0.209 115.389 115.700 -0.169 0.000 2.603 264 S HA 0.072 4.522 4.470 -0.032 0.000 0.220 264 S C 0.798 175.280 174.600 -0.196 0.000 0.967 264 S CA -0.349 57.737 58.200 -0.190 0.000 0.920 264 S CB -0.494 62.550 63.200 -0.261 0.000 0.773 264 S HN 0.327 nan 8.310 nan 0.000 0.529 265 I N -3.498 116.941 120.570 -0.219 0.000 3.023 265 I HA 0.861 5.012 4.170 -0.032 0.000 0.312 265 I C 1.345 177.356 176.117 -0.176 0.000 1.056 265 I CA -1.021 60.122 61.300 -0.263 0.000 1.033 265 I CB 1.100 38.795 38.000 -0.508 0.000 1.233 265 I HN -0.091 nan 8.210 nan 0.000 0.462 266 A N 1.909 124.637 122.820 -0.153 0.000 1.933 266 A HA 0.008 4.309 4.320 -0.032 0.000 0.218 266 A C 1.473 179.010 177.584 -0.079 0.000 1.175 266 A CA 1.390 53.369 52.037 -0.096 0.000 0.628 266 A CB -0.424 18.529 19.000 -0.078 0.000 0.814 266 A HN 0.666 nan 8.150 nan 0.000 0.444 267 R N -0.084 120.355 120.500 -0.102 0.000 2.477 267 R HA 0.393 4.713 4.340 -0.032 0.000 0.285 267 R C -3.077 173.188 176.300 -0.059 0.000 1.415 267 R CA -2.588 53.475 56.100 -0.062 0.000 1.446 267 R CB 0.571 30.841 30.300 -0.050 0.000 1.110 267 R HN 0.200 nan 8.270 nan 0.000 0.590 268 P HA 0.082 nan 4.420 nan 0.000 0.272 268 P C 0.367 177.711 177.300 0.074 0.000 1.223 268 P CA -0.219 62.916 63.100 0.058 0.000 0.784 268 P CB 1.151 32.894 31.700 0.071 0.000 0.923 269 T N 0.011 114.659 114.554 0.156 0.000 3.057 269 T HA 0.119 4.450 4.350 -0.032 0.000 0.254 269 T C 0.433 175.061 174.700 -0.119 0.000 1.094 269 T CA 0.308 62.434 62.100 0.043 0.000 1.088 269 T CB -0.074 68.895 68.868 0.168 0.000 0.934 269 T HN 0.070 nan 8.240 nan 0.000 0.497 270 V N 2.179 122.043 119.914 -0.083 0.000 2.532 270 V HA 0.537 4.637 4.120 -0.032 0.000 0.295 270 V C -0.278 175.731 176.094 -0.141 0.000 1.041 270 V CA -0.963 61.200 62.300 -0.230 0.000 0.926 270 V CB 1.629 33.181 31.823 -0.452 0.000 0.992 270 V HN 0.388 nan 8.190 nan 0.000 0.457 271 E N 2.989 123.073 120.200 -0.194 0.000 2.224 271 E HA 0.328 4.658 4.350 -0.032 0.000 0.265 271 E C -1.648 174.904 176.600 -0.081 0.000 0.878 271 E CA -0.757 55.593 56.400 -0.083 0.000 0.759 271 E CB 1.580 31.226 29.700 -0.089 0.000 1.164 271 E HN 0.679 nan 8.360 nan 0.000 0.414 272 Y N 5.307 125.577 120.300 -0.050 0.000 2.584 272 Y HA 0.313 4.844 4.550 -0.033 0.000 0.351 272 Y C -1.033 174.862 175.900 -0.008 0.000 1.030 272 Y CA -0.091 58.002 58.100 -0.011 0.000 1.332 272 Y CB 0.733 39.250 38.460 0.094 0.000 1.148 272 Y HN 0.301 nan 8.280 nan 0.000 0.528 273 V N 9.339 128.925 119.914 -0.546 0.000 2.443 273 V HA 0.624 4.725 4.120 -0.032 0.000 0.293 273 V C -2.860 172.908 176.094 -0.542 0.000 1.021 273 V CA -2.668 59.363 62.300 -0.448 0.000 0.848 273 V CB 1.687 33.392 31.823 -0.197 0.000 0.998 273 V HN 0.668 nan 8.190 nan 0.000 0.424 274 P HA 0.222 nan 4.420 nan 0.000 0.276 274 P C -0.667 176.559 177.300 -0.123 0.000 1.230 274 P CA 0.001 62.916 63.100 -0.308 0.000 0.776 274 P CB 0.475 32.110 31.700 -0.109 0.000 0.888 275 D N 2.992 123.350 120.400 -0.069 0.000 2.877 275 D HA -0.025 4.596 4.640 -0.032 0.000 0.220 275 D C 1.430 177.716 176.300 -0.023 0.000 1.089 275 D CA 2.319 56.297 54.000 -0.037 0.000 0.811 275 D CB -0.345 40.438 40.800 -0.028 0.000 1.162 275 D HN 0.722 nan 8.370 nan 0.000 0.513 276 G N 3.450 112.240 108.800 -0.016 0.000 2.179 276 G HA2 -0.241 3.699 3.960 -0.032 0.000 0.260 276 G HA3 -0.241 3.699 3.960 -0.032 0.000 0.260 276 G C 0.341 175.245 174.900 0.007 0.000 0.977 276 G CA 0.190 45.289 45.100 -0.001 0.000 0.641 276 G HN 0.638 nan 8.290 nan 0.000 0.533 277 R N -0.308 120.189 120.500 -0.006 0.000 2.540 277 R HA 0.628 4.948 4.340 -0.032 0.000 0.287 277 R C 0.313 176.615 176.300 0.004 0.000 0.980 277 R CA -1.053 55.048 56.100 0.001 0.000 0.966 277 R CB 1.420 31.709 30.300 -0.020 0.000 1.106 277 R HN 0.493 nan 8.270 nan 0.000 0.480 278 L N 4.121 125.363 121.223 0.031 0.000 2.331 278 L HA 0.388 4.708 4.340 -0.032 0.000 0.278 278 L C -2.108 174.754 176.870 -0.012 0.000 1.106 278 L CA -1.175 53.681 54.840 0.027 0.000 0.824 278 L CB 0.908 43.031 42.059 0.107 0.000 1.142 278 L HN 0.382 nan 8.230 nan 0.000 0.443 279 P HA 0.177 nan 4.420 nan 0.000 0.278 279 P C -0.558 176.721 177.300 -0.034 0.000 1.238 279 P CA -0.466 62.599 63.100 -0.058 0.000 0.794 279 P CB 1.284 32.930 31.700 -0.090 0.000 0.955 280 S N 1.802 117.489 115.700 -0.022 0.000 2.463 280 S HA 0.069 4.519 4.470 -0.032 0.000 0.241 280 S C 0.843 175.447 174.600 0.007 0.000 1.299 280 S CA 0.113 58.312 58.200 -0.002 0.000 0.979 280 S CB -0.150 63.053 63.200 0.006 0.000 0.950 280 S HN 0.546 nan 8.310 nan 0.000 0.516 281 E N -0.796 119.419 120.200 0.026 0.000 2.641 281 E HA 0.223 4.553 4.350 -0.032 0.000 0.224 281 E C 1.773 178.430 176.600 0.095 0.000 0.951 281 E CA 0.212 56.648 56.400 0.059 0.000 1.102 281 E CB -0.069 29.652 29.700 0.035 0.000 1.091 281 E HN 0.753 nan 8.360 nan 0.000 0.507 282 G N 2.653 111.485 108.800 0.054 0.000 2.808 282 G HA2 -0.333 3.607 3.960 -0.032 0.000 0.225 282 G HA3 -0.333 3.607 3.960 -0.032 0.000 0.225 282 G C 0.726 175.676 174.900 0.083 0.000 1.210 282 G CA 2.288 47.418 45.100 0.050 0.000 0.777 282 G HN 0.449 nan 8.290 nan 0.000 0.640 283 D N -3.072 117.347 120.400 0.031 0.000 3.455 283 D HA 0.220 4.840 4.640 -0.032 0.000 0.320 283 D C 0.649 176.799 176.300 -0.250 0.000 1.401 283 D CA -0.098 53.880 54.000 -0.035 0.000 0.982 283 D CB -0.504 40.277 40.800 -0.031 0.000 1.397 283 D HN 0.405 nan 8.370 nan 0.000 0.607 284 Y N -0.496 119.468 120.300 -0.561 0.000 2.458 284 Y HA 0.566 5.098 4.550 -0.030 0.000 0.256 284 Y C -0.072 175.670 175.900 -0.263 0.000 1.159 284 Y CA -0.863 56.906 58.100 -0.552 0.000 1.261 284 Y CB 0.219 38.220 38.460 -0.765 0.000 1.119 284 Y HN -0.008 nan 8.280 nan 0.000 0.524 285 L N 2.564 123.473 121.223 -0.523 0.000 2.317 285 L HA 0.598 4.918 4.340 -0.032 0.000 0.281 285 L C -0.534 176.067 176.870 -0.449 0.000 1.024 285 L CA -0.802 53.780 54.840 -0.430 0.000 0.810 285 L CB 2.069 43.870 42.059 -0.430 0.000 1.240 285 L HN 0.162 nan 8.230 nan 0.000 0.427 286 L N 1.464 122.303 121.223 -0.639 0.000 2.283 286 L HA 0.792 5.112 4.340 -0.032 0.000 0.259 286 L C -0.349 175.989 176.870 -0.887 0.000 1.027 286 L CA -0.607 53.781 54.840 -0.753 0.000 0.828 286 L CB 2.410 43.908 42.059 -0.935 0.000 1.380 286 L HN 0.512 nan 8.230 nan 0.000 0.425 287 T N -1.250 112.944 114.554 -0.601 0.000 3.047 287 T HA 0.242 4.572 4.350 -0.032 0.000 0.340 287 T C -0.437 174.234 174.700 -0.047 0.000 1.421 287 T CA -0.343 61.585 62.100 -0.286 0.000 1.090 287 T CB 1.869 70.421 68.868 -0.527 0.000 1.292 287 T HN 0.732 nan 8.240 nan 0.000 0.480 288 Q N 1.206 121.114 119.800 0.179 0.000 2.392 288 Q HA 0.128 4.449 4.340 -0.032 0.000 0.219 288 Q C 0.359 176.542 176.000 0.304 0.000 0.895 288 Q CA -0.235 55.615 55.803 0.078 0.000 0.929 288 Q CB 0.323 29.109 28.738 0.081 0.000 1.077 288 Q HN 0.732 nan 8.270 nan 0.000 0.532 289 D N 1.788 122.368 120.400 0.300 0.000 2.581 289 D HA -0.138 4.483 4.640 -0.032 0.000 0.238 289 D C 0.627 177.220 176.300 0.487 0.000 1.145 289 D CA 0.408 54.619 54.000 0.353 0.000 0.866 289 D CB 0.916 41.932 40.800 0.359 0.000 1.151 289 D HN 0.120 nan 8.370 nan 0.000 0.500 290 E N 3.396 123.798 120.200 0.336 0.000 2.085 290 E HA -0.206 4.124 4.350 -0.032 0.000 0.194 290 E C 1.861 178.470 176.600 0.015 0.000 0.994 290 E CA 1.160 57.655 56.400 0.159 0.000 0.801 290 E CB -0.322 29.437 29.700 0.097 0.000 0.743 290 E HN 0.710 nan 8.360 nan 0.000 0.453 291 A N 0.064 122.932 122.820 0.079 0.000 2.159 291 A HA -0.190 4.110 4.320 -0.032 0.000 0.222 291 A C 1.174 178.664 177.584 -0.157 0.000 1.163 291 A CA 1.060 53.065 52.037 -0.053 0.000 0.664 291 A CB -0.956 18.002 19.000 -0.070 0.000 0.803 291 A HN 0.308 nan 8.150 nan 0.000 0.470 292 W N 0.241 121.481 121.300 -0.100 0.000 3.086 292 W HA 0.288 4.929 4.660 -0.032 0.000 0.436 292 W C 0.435 176.820 176.519 -0.224 0.000 0.939 292 W CA -0.406 56.893 57.345 -0.076 0.000 2.108 292 W CB 0.288 29.800 29.460 0.088 0.000 1.093 292 W HN 0.334 nan 8.180 nan 0.000 0.783 293 N N 1.202 119.780 118.700 -0.204 0.000 2.295 293 N HA 0.356 5.077 4.740 -0.032 0.000 0.293 293 N C -1.811 173.594 175.510 -0.175 0.000 1.040 293 N CA -0.435 52.405 53.050 -0.349 0.000 0.840 293 N CB 1.493 39.420 38.487 -0.933 0.000 1.468 293 N HN 0.009 nan 8.380 nan 0.000 0.478 294 L N 3.252 124.420 121.223 -0.091 0.000 2.454 294 L HA 0.349 4.670 4.340 -0.032 0.000 0.258 294 L C 0.861 177.719 176.870 -0.020 0.000 1.025 294 L CA -0.486 54.321 54.840 -0.056 0.000 0.901 294 L CB 1.286 43.319 42.059 -0.042 0.000 1.210 294 L HN 0.604 nan 8.230 nan 0.000 0.457 295 K N 1.868 122.253 120.400 -0.024 0.000 2.171 295 K HA -0.024 4.276 4.320 -0.032 0.000 0.248 295 K C -0.483 176.139 176.600 0.036 0.000 1.080 295 K CA 1.558 57.852 56.287 0.011 0.000 0.758 295 K CB 0.246 32.750 32.500 0.007 0.000 1.052 295 K HN 0.814 nan 8.250 nan 0.000 0.537 296 D N -3.675 116.753 120.400 0.046 0.000 10.513 296 D HA -0.092 4.529 4.640 -0.032 0.000 0.318 296 D C -1.138 175.201 176.300 0.065 0.000 3.166 296 D CA 0.166 54.194 54.000 0.046 0.000 2.765 296 D CB -0.738 40.087 40.800 0.041 0.000 1.285 296 D HN 0.329 nan 8.370 nan 0.000 0.961 297 V N -2.948 116.998 119.914 0.054 0.000 3.096 297 V HA 0.950 5.050 4.120 -0.032 0.000 0.319 297 V C -0.106 176.018 176.094 0.049 0.000 1.103 297 V CA -1.089 61.246 62.300 0.058 0.000 1.016 297 V CB 1.930 33.781 31.823 0.047 0.000 1.090 297 V HN 0.785 nan 8.190 nan 0.000 0.449 298 R N 0.938 121.464 120.500 0.044 0.000 2.480 298 R HA 0.451 4.771 4.340 -0.032 0.000 0.306 298 R C -0.780 175.538 176.300 0.030 0.000 0.958 298 R CA -0.810 55.309 56.100 0.033 0.000 0.861 298 R CB 1.825 32.137 30.300 0.020 0.000 1.171 298 R HN 0.748 nan 8.270 nan 0.000 0.445 299 K N 2.368 122.788 120.400 0.034 0.000 2.578 299 K HA -0.150 4.151 4.320 -0.032 0.000 0.279 299 K C 0.617 177.240 176.600 0.038 0.000 0.983 299 K CA 0.764 57.073 56.287 0.036 0.000 1.078 299 K CB 0.545 33.073 32.500 0.046 0.000 0.852 299 K HN 0.388 nan 8.250 nan 0.000 0.490 300 R N 2.262 122.780 120.500 0.030 0.000 2.615 300 R HA -0.012 4.309 4.340 -0.032 0.000 0.270 300 R C 1.287 177.614 176.300 0.046 0.000 1.081 300 R CA -0.168 55.950 56.100 0.030 0.000 1.154 300 R CB 0.758 31.068 30.300 0.017 0.000 1.063 300 R HN 0.633 nan 8.270 nan 0.000 0.519 301 K N 2.694 123.127 120.400 0.056 0.000 2.049 301 K HA 0.021 4.321 4.320 -0.032 0.000 0.214 301 K C -0.036 176.604 176.600 0.068 0.000 1.026 301 K CA 0.518 56.864 56.287 0.098 0.000 0.954 301 K CB -0.338 32.243 32.500 0.134 0.000 0.838 301 K HN 0.381 nan 8.250 nan 0.000 0.450 302 L N -1.237 120.018 121.223 0.053 0.000 3.233 302 L HA -0.172 4.148 4.340 -0.032 0.000 0.335 302 L C 0.719 177.607 176.870 0.030 0.000 1.091 302 L CA 1.636 56.492 54.840 0.027 0.000 1.236 302 L CB -2.156 39.907 42.059 0.007 0.000 1.164 302 L HN 0.703 nan 8.230 nan 0.000 0.490 303 G N 1.346 110.153 108.800 0.011 0.000 3.101 303 G HA2 0.555 4.495 3.960 -0.032 0.000 0.272 303 G HA3 0.555 4.495 3.960 -0.032 0.000 0.272 303 G C -2.000 172.887 174.900 -0.022 0.000 0.801 303 G CA -0.059 45.048 45.100 0.012 0.000 1.978 303 G HN 0.553 nan 8.290 nan 0.000 0.591 304 P HA 0.264 nan 4.420 nan 0.000 0.226 304 P C 0.749 178.000 177.300 -0.083 0.000 1.845 304 P CA -0.754 62.270 63.100 -0.126 0.000 1.092 304 P CB 0.691 32.225 31.700 -0.275 0.000 1.851 305 G N 1.644 110.465 108.800 0.036 0.000 2.410 305 G HA2 -0.277 3.663 3.960 -0.032 0.000 0.286 305 G HA3 -0.277 3.663 3.960 -0.032 0.000 0.286 305 G C 0.336 175.408 174.900 0.286 0.000 0.884 305 G CA 0.407 45.578 45.100 0.118 0.000 1.130 305 G HN 0.487 nan 8.290 nan 0.000 0.492 306 H N -0.853 118.232 119.070 0.026 0.000 2.594 306 H HA 0.188 4.725 4.556 -0.032 0.000 0.279 306 H C 1.883 177.222 175.328 0.018 0.000 1.042 306 H CA -0.127 55.934 56.048 0.022 0.000 1.177 306 H CB 0.347 30.117 29.762 0.013 0.000 1.524 306 H HN 0.450 nan 8.280 nan 0.000 0.537 307 D N 0.090 120.573 120.400 0.140 0.000 2.149 307 D HA -0.170 4.450 4.640 -0.032 0.000 0.194 307 D C 1.982 178.317 176.300 0.059 0.000 1.001 307 D CA 0.857 54.905 54.000 0.080 0.000 0.849 307 D CB 0.034 40.875 40.800 0.068 0.000 0.939 307 D HN 0.183 nan 8.370 nan 0.000 0.449 308 L N 0.193 121.458 121.223 0.069 0.000 2.005 308 L HA -0.098 4.223 4.340 -0.032 0.000 0.207 308 L C 2.360 179.236 176.870 0.010 0.000 1.072 308 L CA 1.165 56.041 54.840 0.059 0.000 0.744 308 L CB -0.629 41.489 42.059 0.099 0.000 0.895 308 L HN 0.096 nan 8.230 nan 0.000 0.433 309 V N -0.923 118.978 119.914 -0.022 0.000 2.720 309 V HA -0.183 3.918 4.120 -0.032 0.000 0.256 309 V C 2.243 178.287 176.094 -0.084 0.000 1.082 309 V CA 1.717 63.953 62.300 -0.105 0.000 1.101 309 V CB -0.586 31.133 31.823 -0.173 0.000 0.693 309 V HN 0.431 nan 8.190 nan 0.000 0.479 310 A N -0.211 122.595 122.820 -0.024 0.000 1.898 310 A HA -0.065 4.236 4.320 -0.032 0.000 0.214 310 A C 1.863 179.432 177.584 -0.026 0.000 1.183 310 A CA 1.437 53.467 52.037 -0.012 0.000 0.622 310 A CB -0.653 18.362 19.000 0.025 0.000 0.824 310 A HN 0.566 nan 8.150 nan 0.000 0.444 311 D N -0.083 120.307 120.400 -0.017 0.000 2.117 311 D HA -0.065 4.556 4.640 -0.032 0.000 0.197 311 D C 2.230 178.507 176.300 -0.038 0.000 0.987 311 D CA 1.573 55.562 54.000 -0.018 0.000 0.829 311 D CB -0.216 40.587 40.800 0.004 0.000 0.961 311 D HN 0.343 nan 8.370 nan 0.000 0.460 312 S N -0.077 115.586 115.700 -0.062 0.000 2.371 312 S HA -0.005 4.446 4.470 -0.032 0.000 0.224 312 S C 2.074 176.596 174.600 -0.131 0.000 1.029 312 S CA 0.264 58.401 58.200 -0.106 0.000 0.978 312 S CB -0.155 62.880 63.200 -0.274 0.000 0.833 312 S HN 0.225 nan 8.310 nan 0.000 0.466 313 L N 1.125 122.274 121.223 -0.124 0.000 2.012 313 L HA -0.214 4.107 4.340 -0.032 0.000 0.210 313 L C 2.753 179.549 176.870 -0.123 0.000 1.073 313 L CA 1.371 56.168 54.840 -0.072 0.000 0.748 313 L CB -0.821 41.215 42.059 -0.038 0.000 0.891 313 L HN 0.342 nan 8.230 nan 0.000 0.431 314 A N 0.124 122.882 122.820 -0.103 0.000 1.842 314 A HA -0.309 3.991 4.320 -0.032 0.000 0.217 314 A C 2.469 179.973 177.584 -0.133 0.000 1.206 314 A CA 2.262 54.233 52.037 -0.110 0.000 0.630 314 A CB -1.169 17.791 19.000 -0.067 0.000 0.839 314 A HN 0.457 nan 8.150 nan 0.000 0.447 315 A N -0.926 121.837 122.820 -0.096 0.000 2.054 315 A HA -0.248 4.053 4.320 -0.032 0.000 0.223 315 A C 1.919 179.432 177.584 -0.119 0.000 1.169 315 A CA 2.035 54.020 52.037 -0.087 0.000 0.655 315 A CB -0.639 18.331 19.000 -0.050 0.000 0.812 315 A HN 0.662 nan 8.150 nan 0.000 0.462 316 N N -1.066 117.533 118.700 -0.169 0.000 2.282 316 N HA -0.009 4.711 4.740 -0.032 0.000 0.185 316 N C 0.603 175.782 175.510 -0.551 0.000 1.099 316 N CA 0.370 53.307 53.050 -0.187 0.000 0.878 316 N CB 0.261 38.757 38.487 0.015 0.000 0.993 316 N HN 0.720 nan 8.380 nan 0.000 0.481 317 R N -0.307 119.690 120.500 -0.838 0.000 3.351 317 R HA 0.347 4.667 4.340 -0.032 0.000 0.296 317 R C 0.981 176.912 176.300 -0.615 0.000 1.427 317 R CA -0.104 55.144 56.100 -1.419 0.000 1.257 317 R CB -0.080 29.547 30.300 -1.120 0.000 1.378 317 R HN -0.112 nan 8.270 nan 0.000 0.610 318 G N -0.101 108.480 108.800 -0.365 0.000 2.512 318 G HA2 0.046 3.987 3.960 -0.032 0.000 0.193 318 G HA3 0.046 3.987 3.960 -0.032 0.000 0.193 318 G C -0.010 174.833 174.900 -0.094 0.000 1.278 318 G CA -0.203 44.793 45.100 -0.174 0.000 0.722 318 G HN 0.134 nan 8.290 nan 0.000 0.925 319 V N 2.536 122.397 119.914 -0.088 0.000 2.886 319 V HA 0.040 4.141 4.120 -0.032 0.000 0.294 319 V C 0.302 176.428 176.094 0.053 0.000 1.219 319 V CA 1.189 63.493 62.300 0.006 0.000 1.334 319 V CB -0.150 31.712 31.823 0.065 0.000 0.828 319 V HN 0.726 nan 8.190 nan 0.000 0.480 320 E N 4.432 124.664 120.200 0.054 0.000 2.176 320 E HA 0.640 4.971 4.350 -0.032 0.000 0.267 320 E C -0.688 175.954 176.600 0.070 0.000 0.893 320 E CA -0.671 55.769 56.400 0.067 0.000 0.761 320 E CB 1.757 31.486 29.700 0.048 0.000 1.133 320 E HN 0.483 nan 8.360 nan 0.000 0.409 321 S N 3.041 118.787 115.700 0.077 0.000 2.646 321 S HA 0.429 4.879 4.470 -0.032 0.000 0.276 321 S C -0.401 174.213 174.600 0.023 0.000 1.222 321 S CA -0.781 57.464 58.200 0.074 0.000 1.014 321 S CB 0.868 64.123 63.200 0.092 0.000 0.991 321 S HN 0.690 nan 8.310 nan 0.000 0.533 322 M N 2.779 122.392 119.600 0.022 0.000 2.205 322 M HA 0.488 4.948 4.480 -0.032 0.000 0.344 322 M C -1.250 174.939 176.300 -0.183 0.000 1.085 322 M CA -0.800 54.429 55.300 -0.118 0.000 1.001 322 M CB 0.862 33.385 32.600 -0.129 0.000 1.626 322 M HN 0.545 nan 8.290 nan 0.000 0.442 323 L N 6.150 127.172 121.223 -0.335 0.000 2.307 323 L HA 0.515 4.836 4.340 -0.032 0.000 0.282 323 L C -1.908 174.677 176.870 -0.475 0.000 1.051 323 L CA 0.066 54.702 54.840 -0.340 0.000 0.804 323 L CB 0.676 42.422 42.059 -0.522 0.000 1.197 323 L HN 0.645 nan 8.230 nan 0.000 0.431 324 Y N 4.289 124.525 120.300 -0.108 0.000 2.376 324 Y HA 0.471 5.001 4.550 -0.033 0.000 0.326 324 Y C -0.212 175.642 175.900 -0.076 0.000 0.970 324 Y CA -0.784 57.270 58.100 -0.076 0.000 1.248 324 Y CB 1.726 40.151 38.460 -0.059 0.000 1.117 324 Y HN 0.272 nan 8.280 nan 0.000 0.476 325 V N 5.571 125.498 119.914 0.022 0.000 2.432 325 V HA 0.206 4.307 4.120 -0.032 0.000 0.271 325 V C 0.330 176.451 176.094 0.045 0.000 1.046 325 V CA -0.592 61.711 62.300 0.004 0.000 0.945 325 V CB 0.440 32.246 31.823 -0.027 0.000 0.992 325 V HN 0.684 nan 8.190 nan 0.000 0.471 326 M N 3.595 123.205 119.600 0.017 0.000 2.227 326 M HA 0.311 4.771 4.480 -0.032 0.000 0.316 326 M C 0.626 176.926 176.300 0.000 0.000 1.144 326 M CA -0.152 55.156 55.300 0.013 0.000 1.121 326 M CB 0.852 33.441 32.600 -0.019 0.000 1.440 326 M HN 0.764 nan 8.290 nan 0.000 0.473 327 T N -1.759 112.822 114.554 0.045 0.000 2.904 327 T HA 0.216 4.547 4.350 -0.032 0.000 0.290 327 T C -0.281 174.433 174.700 0.023 0.000 1.018 327 T CA -0.843 61.317 62.100 0.100 0.000 1.075 327 T CB 0.830 69.776 68.868 0.130 0.000 0.986 327 T HN 0.535 nan 8.240 nan 0.000 0.523 328 D N 3.389 123.822 120.400 0.054 0.000 2.336 328 D HA 0.250 4.871 4.640 -0.032 0.000 0.249 328 D C -1.083 175.278 176.300 0.102 0.000 1.213 328 D CA -2.531 51.494 54.000 0.042 0.000 0.870 328 D CB 1.284 42.144 40.800 0.100 0.000 1.076 328 D HN 0.237 nan 8.370 nan 0.000 0.483 329 P HA -0.231 nan 4.420 nan 0.000 0.217 329 P C 1.294 178.640 177.300 0.076 0.000 1.148 329 P CA 1.209 64.349 63.100 0.067 0.000 0.828 329 P CB 0.069 31.801 31.700 0.054 0.000 0.783 330 S N 0.569 116.322 115.700 0.089 0.000 2.348 330 S HA -0.169 4.282 4.470 -0.032 0.000 0.221 330 S C 1.905 176.565 174.600 0.100 0.000 1.033 330 S CA 1.039 59.294 58.200 0.091 0.000 1.010 330 S CB -1.443 61.818 63.200 0.102 0.000 0.891 330 S HN 0.188 nan 8.310 nan 0.000 0.442 331 E N 1.383 121.664 120.200 0.134 0.000 2.515 331 E HA 0.106 4.436 4.350 -0.032 0.000 0.201 331 E C 0.142 176.804 176.600 0.103 0.000 1.071 331 E CA 0.117 56.596 56.400 0.131 0.000 0.880 331 E CB -0.100 29.712 29.700 0.187 0.000 0.828 331 E HN 0.501 nan 8.360 nan 0.000 0.540 332 N N -0.464 118.291 118.700 0.092 0.000 2.471 332 N HA 0.111 4.831 4.740 -0.032 0.000 0.270 332 N C -0.847 174.698 175.510 0.058 0.000 1.490 332 N CA 0.441 53.537 53.050 0.076 0.000 0.850 332 N CB 1.481 40.023 38.487 0.091 0.000 1.411 332 N HN 0.005 nan 8.380 nan 0.000 0.488 333 A N 0.452 123.303 122.820 0.052 0.000 2.640 333 A HA -0.153 4.148 4.320 -0.032 0.000 0.300 333 A C 1.335 178.943 177.584 0.040 0.000 1.499 333 A CA 1.500 53.562 52.037 0.042 0.000 0.759 333 A CB -2.006 17.015 19.000 0.034 0.000 1.048 333 A HN 0.926 nan 8.150 nan 0.000 0.450 334 G N -2.042 106.786 108.800 0.046 0.000 2.147 334 G HA2 -0.264 3.676 3.960 -0.032 0.000 0.244 334 G HA3 -0.264 3.676 3.960 -0.032 0.000 0.244 334 G C 0.075 174.999 174.900 0.040 0.000 1.005 334 G CA 0.854 45.979 45.100 0.042 0.000 0.713 334 G HN 1.184 nan 8.290 nan 0.000 0.515 335 R N -0.506 120.020 120.500 0.044 0.000 2.294 335 R HA 0.638 4.958 4.340 -0.032 0.000 0.319 335 R C 0.152 176.478 176.300 0.043 0.000 0.984 335 R CA -0.617 55.507 56.100 0.040 0.000 0.861 335 R CB 0.828 31.152 30.300 0.040 0.000 1.104 335 R HN 0.264 nan 8.270 nan 0.000 0.451 336 I N 2.859 123.449 120.570 0.033 0.000 2.371 336 I HA 0.367 4.518 4.170 -0.032 0.000 0.282 336 I C 0.487 176.617 176.117 0.021 0.000 1.031 336 I CA -0.345 60.971 61.300 0.027 0.000 1.180 336 I CB 1.777 39.789 38.000 0.020 0.000 1.336 336 I HN 0.632 nan 8.210 nan 0.000 0.467 337 G N 5.475 114.294 108.800 0.031 0.000 2.600 337 G HA2 0.687 4.627 3.960 -0.032 0.000 0.303 337 G HA3 0.687 4.627 3.960 -0.032 0.000 0.303 337 G C -0.470 174.455 174.900 0.042 0.000 1.253 337 G CA -0.871 44.246 45.100 0.029 0.000 0.974 337 G HN 0.428 nan 8.290 nan 0.000 0.483 338 I N 1.313 121.912 120.570 0.049 0.000 2.573 338 I HA -0.013 4.137 4.170 -0.032 0.000 0.295 338 I C 1.895 178.062 176.117 0.083 0.000 1.141 338 I CA 0.065 61.420 61.300 0.092 0.000 1.364 338 I CB 0.913 39.008 38.000 0.158 0.000 1.447 338 I HN 0.771 nan 8.210 nan 0.000 0.571 339 K N 4.384 124.836 120.400 0.087 0.000 2.057 339 K HA -0.047 4.253 4.320 -0.032 0.000 0.206 339 K C -0.014 176.619 176.600 0.056 0.000 1.050 339 K CA 1.332 57.673 56.287 0.090 0.000 0.935 339 K CB 0.329 32.926 32.500 0.162 0.000 0.715 339 K HN 0.474 nan 8.250 nan 0.000 0.439 340 D N -0.952 119.473 120.400 0.043 0.000 2.753 340 D HA 0.203 4.824 4.640 -0.032 0.000 0.224 340 D C -1.399 174.853 176.300 -0.080 0.000 1.213 340 D CA -0.519 53.473 54.000 -0.014 0.000 0.833 340 D CB 1.912 42.694 40.800 -0.030 0.000 1.607 340 D HN 0.093 nan 8.370 nan 0.000 0.463 341 R N 1.597 122.014 120.500 -0.139 0.000 3.057 341 R HA 0.396 4.717 4.340 -0.032 0.000 0.291 341 R C -1.243 174.894 176.300 -0.272 0.000 1.394 341 R CA -0.372 55.548 56.100 -0.300 0.000 1.630 341 R CB 0.127 30.286 30.300 -0.234 0.000 1.268 341 R HN 0.123 nan 8.270 nan 0.000 0.621 342 V N 4.821 124.579 119.914 -0.259 0.000 2.479 342 V HA 0.217 4.317 4.120 -0.032 0.000 0.281 342 V C -1.935 174.038 176.094 -0.201 0.000 1.031 342 V CA -1.254 60.930 62.300 -0.194 0.000 1.038 342 V CB 1.067 32.779 31.823 -0.185 0.000 0.981 342 V HN 0.566 nan 8.190 nan 0.000 0.478 343 P HA 0.512 nan 4.420 nan 0.000 0.286 343 P C -1.073 176.216 177.300 -0.018 0.000 1.261 343 P CA -0.263 62.788 63.100 -0.082 0.000 0.821 343 P CB 1.425 33.096 31.700 -0.048 0.000 1.013 344 V N -0.679 119.245 119.914 0.017 0.000 3.114 344 V HA 0.548 4.649 4.120 -0.032 0.000 0.308 344 V C -0.430 175.740 176.094 0.126 0.000 1.168 344 V CA -0.834 61.534 62.300 0.113 0.000 1.015 344 V CB 2.387 34.312 31.823 0.171 0.000 1.050 344 V HN 0.411 nan 8.190 nan 0.000 0.433 345 N N 1.522 120.329 118.700 0.178 0.000 2.949 345 N HA 0.575 5.296 4.740 -0.032 0.000 0.243 345 N C -1.425 174.144 175.510 0.099 0.000 1.113 345 N CA -0.014 53.125 53.050 0.148 0.000 0.980 345 N CB 0.395 38.984 38.487 0.171 0.000 1.256 345 N HN 0.706 nan 8.380 nan 0.000 0.508 346 I N 3.068 123.698 120.570 0.099 0.000 2.619 346 I HA 0.443 4.594 4.170 -0.032 0.000 0.292 346 I C -0.683 175.515 176.117 0.134 0.000 1.100 346 I CA -0.874 60.416 61.300 -0.016 0.000 1.043 346 I CB 1.514 39.468 38.000 -0.077 0.000 1.239 346 I HN 0.182 nan 8.210 nan 0.000 0.420 347 F N 4.845 124.749 119.950 -0.077 0.000 2.849 347 F HA 0.753 5.261 4.527 -0.031 0.000 0.341 347 F C -1.073 174.712 175.800 -0.026 0.000 1.185 347 F CA -1.310 56.669 58.000 -0.035 0.000 1.007 347 F CB 0.384 39.357 39.000 -0.045 0.000 1.454 347 F HN 0.165 nan 8.300 nan 0.000 0.518 348 I N 1.840 122.469 120.570 0.097 0.000 2.577 348 I HA 0.352 4.502 4.170 -0.032 0.000 0.300 348 I C -0.445 175.626 176.117 -0.077 0.000 0.990 348 I CA -0.584 60.751 61.300 0.057 0.000 1.283 348 I CB 0.895 39.027 38.000 0.220 0.000 1.411 348 I HN 0.643 nan 8.210 nan 0.000 0.515 349 N N 7.909 126.571 118.700 -0.064 0.000 2.469 349 N HA 0.300 5.021 4.740 -0.032 0.000 0.239 349 N C -2.041 173.371 175.510 -0.162 0.000 1.053 349 N CA -2.087 50.895 53.050 -0.113 0.000 0.937 349 N CB 1.123 39.580 38.487 -0.050 0.000 1.163 349 N HN 0.322 nan 8.380 nan 0.000 0.509 350 P HA -0.029 nan 4.420 nan 0.000 0.234 350 P C 0.707 177.759 177.300 -0.413 0.000 1.167 350 P CA 0.746 63.194 63.100 -1.086 0.000 0.763 350 P CB 0.438 31.479 31.700 -1.098 0.000 0.835 351 R N -1.694 118.740 120.500 -0.110 0.000 2.200 351 R HA 0.024 4.344 4.340 -0.032 0.000 0.208 351 R C 1.455 177.907 176.300 0.253 0.000 1.033 351 R CA 0.164 56.311 56.100 0.078 0.000 1.000 351 R CB -0.375 29.924 30.300 -0.002 0.000 0.906 351 R HN 0.380 nan 8.270 nan 0.000 0.462 352 H N 0.566 119.724 119.070 0.147 0.000 2.562 352 H HA -0.008 4.529 4.556 -0.032 0.000 0.352 352 H C 0.673 176.181 175.328 0.300 0.000 1.125 352 H CA 0.041 56.178 56.048 0.148 0.000 1.379 352 H CB 1.214 31.025 29.762 0.080 0.000 1.464 352 H HN -0.074 nan 8.280 nan 0.000 0.563 353 N N 3.024 121.609 118.700 -0.191 0.000 2.096 353 N HA -0.257 4.464 4.740 -0.032 0.000 0.195 353 N C 1.515 177.302 175.510 0.463 0.000 1.017 353 N CA 1.907 54.997 53.050 0.066 0.000 0.870 353 N CB -0.334 38.020 38.487 -0.222 0.000 1.024 353 N HN 0.616 nan 8.380 nan 0.000 0.434 354 Y N -1.698 118.844 120.300 0.404 0.000 2.352 354 Y HA -0.174 4.349 4.550 -0.044 0.000 0.292 354 Y C 1.968 177.951 175.900 0.139 0.000 1.136 354 Y CA 0.266 58.481 58.100 0.193 0.000 1.227 354 Y CB -0.254 38.191 38.460 -0.024 0.000 0.991 354 Y HN 0.115 nan 8.280 nan 0.000 0.545 355 F N 0.261 120.348 119.950 0.228 0.000 2.171 355 F HA -0.274 4.233 4.527 -0.034 0.000 0.300 355 F C 1.647 177.326 175.800 -0.202 0.000 1.090 355 F CA 1.273 59.248 58.000 -0.042 0.000 1.293 355 F CB -0.668 38.239 39.000 -0.156 0.000 1.013 355 F HN -0.027 nan 8.300 nan 0.000 0.486 356 Y N 0.115 120.406 120.300 -0.014 0.000 2.184 356 Y HA -0.191 4.339 4.550 -0.033 0.000 0.290 356 Y C 2.777 178.602 175.900 -0.125 0.000 1.129 356 Y CA 1.659 59.687 58.100 -0.121 0.000 1.144 356 Y CB -1.237 37.232 38.460 0.016 0.000 0.995 356 Y HN 0.138 nan 8.280 nan 0.000 0.513 357 Q N 0.097 119.977 119.800 0.133 0.000 2.077 357 Q HA -0.215 4.105 4.340 -0.032 0.000 0.206 357 Q C 2.230 178.187 176.000 -0.071 0.000 0.989 357 Q CA 2.274 58.099 55.803 0.038 0.000 0.853 357 Q CB -0.381 28.389 28.738 0.054 0.000 0.907 357 Q HN 0.381 nan 8.270 nan 0.000 0.418 358 V N 0.895 120.737 119.914 -0.120 0.000 2.871 358 V HA -0.150 3.951 4.120 -0.032 0.000 0.256 358 V C 2.103 178.061 176.094 -0.227 0.000 1.082 358 V CA 1.047 63.247 62.300 -0.167 0.000 1.105 358 V CB -0.178 31.558 31.823 -0.144 0.000 0.713 358 V HN 0.497 nan 8.190 nan 0.000 0.473 359 L N -0.911 120.096 121.223 -0.360 0.000 2.005 359 L HA -0.134 4.187 4.340 -0.032 0.000 0.207 359 L C 2.345 179.108 176.870 -0.177 0.000 1.072 359 L CA 1.801 56.415 54.840 -0.376 0.000 0.744 359 L CB -0.277 41.416 42.059 -0.609 0.000 0.895 359 L HN 0.304 nan 8.230 nan 0.000 0.433 360 L N 0.355 121.471 121.223 -0.178 0.000 2.042 360 L HA -0.260 4.061 4.340 -0.032 0.000 0.210 360 L C 2.647 179.430 176.870 -0.146 0.000 1.076 360 L CA 1.834 56.568 54.840 -0.175 0.000 0.749 360 L CB -0.822 41.139 42.059 -0.163 0.000 0.893 360 L HN 0.400 nan 8.230 nan 0.000 0.432 361 Q N -2.053 117.667 119.800 -0.132 0.000 2.152 361 Q HA -0.292 4.029 4.340 -0.032 0.000 0.206 361 Q C 2.116 178.018 176.000 -0.162 0.000 0.985 361 Q CA 2.302 58.009 55.803 -0.160 0.000 0.863 361 Q CB -0.366 28.278 28.738 -0.156 0.000 0.904 361 Q HN 0.688 nan 8.270 nan 0.000 0.422 362 Y N 0.950 121.102 120.300 -0.248 0.000 2.286 362 Y HA -0.097 4.432 4.550 -0.034 0.000 0.293 362 Y C 2.291 178.058 175.900 -0.221 0.000 1.124 362 Y CA 1.085 59.043 58.100 -0.237 0.000 1.178 362 Y CB 0.138 38.467 38.460 -0.220 0.000 1.010 362 Y HN -0.185 nan 8.280 nan 0.000 0.536 363 K N 1.157 121.485 120.400 -0.120 0.000 2.026 363 K HA -0.154 4.146 4.320 -0.032 0.000 0.208 363 K C 1.909 178.365 176.600 -0.241 0.000 1.048 363 K CA 1.984 58.149 56.287 -0.203 0.000 0.929 363 K CB -0.525 31.890 32.500 -0.143 0.000 0.713 363 K HN 0.522 nan 8.250 nan 0.000 0.439 364 I N 0.805 121.253 120.570 -0.204 0.000 2.202 364 I HA -0.235 3.916 4.170 -0.032 0.000 0.242 364 I C 2.376 178.403 176.117 -0.149 0.000 1.091 364 I CA 0.724 61.948 61.300 -0.127 0.000 1.368 364 I CB -0.220 37.716 38.000 -0.107 0.000 1.058 364 I HN -0.109 nan 8.210 nan 0.000 0.410 365 V N 1.280 120.972 119.914 -0.371 0.000 2.407 365 V HA -0.211 3.889 4.120 -0.032 0.000 0.248 365 V C 2.626 178.463 176.094 -0.428 0.000 1.055 365 V CA 2.054 64.007 62.300 -0.578 0.000 1.049 365 V CB -1.435 29.942 31.823 -0.744 0.000 0.662 365 V HN 0.577 nan 8.190 nan 0.000 0.455 366 G N 0.012 108.542 108.800 -0.451 0.000 2.553 366 G HA2 -0.334 3.606 3.960 -0.032 0.000 0.218 366 G HA3 -0.334 3.606 3.960 -0.032 0.000 0.218 366 G C 1.220 175.932 174.900 -0.314 0.000 1.195 366 G CA 1.334 46.181 45.100 -0.423 0.000 0.779 366 G HN 0.496 nan 8.290 nan 0.000 0.577 367 D N -0.180 120.053 120.400 -0.277 0.000 2.106 367 D HA -0.121 4.499 4.640 -0.032 0.000 0.191 367 D C 2.202 178.297 176.300 -0.342 0.000 0.997 367 D CA 0.983 54.784 54.000 -0.331 0.000 0.834 367 D CB -0.469 40.214 40.800 -0.195 0.000 0.956 367 D HN 0.417 nan 8.370 nan 0.000 0.448 368 Y N 0.790 120.932 120.300 -0.264 0.000 2.097 368 Y HA -0.214 4.317 4.550 -0.032 0.000 0.282 368 Y C 2.619 178.462 175.900 -0.095 0.000 1.152 368 Y CA 0.806 58.824 58.100 -0.137 0.000 1.136 368 Y CB -0.788 37.591 38.460 -0.134 0.000 0.975 368 Y HN -0.158 nan 8.280 nan 0.000 0.498 369 V N 0.177 120.106 119.914 0.024 0.000 2.282 369 V HA -0.363 3.737 4.120 -0.032 0.000 0.249 369 V C 2.501 178.568 176.094 -0.045 0.000 1.057 369 V CA 2.191 64.501 62.300 0.016 0.000 1.032 369 V CB -0.632 31.153 31.823 -0.062 0.000 0.645 369 V HN 0.344 nan 8.190 nan 0.000 0.447 370 R N -0.373 120.021 120.500 -0.177 0.000 2.075 370 R HA -0.114 4.206 4.340 -0.032 0.000 0.230 370 R C 1.600 177.839 176.300 -0.102 0.000 1.140 370 R CA 1.499 57.467 56.100 -0.220 0.000 0.928 370 R CB -0.297 29.719 30.300 -0.474 0.000 0.834 370 R HN 0.600 nan 8.270 nan 0.000 0.429 371 H N -0.173 118.875 119.070 -0.036 0.000 2.813 371 H HA 0.159 4.696 4.556 -0.033 0.000 0.312 371 H C -0.358 174.958 175.328 -0.021 0.000 1.228 371 H CA 0.019 56.044 56.048 -0.038 0.000 1.154 371 H CB -0.380 29.341 29.762 -0.069 0.000 1.418 371 H HN 0.077 nan 8.280 nan 0.000 0.525 372 S N -1.564 114.190 115.700 0.091 0.000 2.496 372 S HA 0.432 4.882 4.470 -0.032 0.000 0.221 372 S C 1.222 175.862 174.600 0.067 0.000 1.260 372 S CA -0.312 57.940 58.200 0.087 0.000 1.181 372 S CB 1.125 64.402 63.200 0.129 0.000 1.136 372 S HN 0.455 nan 8.310 nan 0.000 0.467 373 G N 2.653 111.482 108.800 0.049 0.000 2.594 373 G HA2 -0.348 3.592 3.960 -0.032 0.000 0.249 373 G HA3 -0.348 3.592 3.960 -0.032 0.000 0.249 373 G C 0.938 175.857 174.900 0.030 0.000 1.006 373 G CA 0.892 46.011 45.100 0.032 0.000 0.656 373 G HN 1.417 nan 8.290 nan 0.000 0.565 374 G N -0.442 108.381 108.800 0.038 0.000 2.522 374 G HA2 0.549 4.490 3.960 -0.032 0.000 0.223 374 G HA3 0.549 4.490 3.960 -0.032 0.000 0.223 374 G C 1.344 176.259 174.900 0.025 0.000 1.565 374 G CA 1.835 46.952 45.100 0.029 0.000 1.053 374 G HN 2.176 nan 8.290 nan 0.000 0.547 375 G N -1.780 107.027 108.800 0.013 0.000 2.512 375 G HA2 0.323 4.263 3.960 -0.032 0.000 0.210 375 G HA3 0.323 4.263 3.960 -0.032 0.000 0.210 375 G C -0.550 174.353 174.900 0.006 0.000 1.295 375 G CA 0.576 45.684 45.100 0.013 0.000 0.934 375 G HN 1.094 nan 8.290 nan 0.000 0.554 381 C N -0.051 119.228 119.300 -0.035 0.000 5.176 381 C HA 0.332 4.772 4.460 -0.032 0.000 0.383 381 C C -0.218 174.706 174.990 -0.109 0.000 1.565 381 C CA 0.860 59.843 59.018 -0.060 0.000 2.028 381 C CB -0.928 26.773 27.740 -0.064 0.000 2.575 381 C HN 0.539 nan 8.230 nan 0.000 0.541 382 S N 3.714 119.342 115.700 -0.120 0.000 2.537 382 S HA 0.319 4.769 4.470 -0.032 0.000 0.286 382 S C -1.893 172.633 174.600 -0.123 0.000 1.299 382 S CA 0.117 58.190 58.200 -0.211 0.000 1.067 382 S CB 0.869 64.002 63.200 -0.112 0.000 0.864 382 S HN 0.642 nan 8.310 nan 0.000 0.494 383 P HA 0.262 nan 4.420 nan 0.000 0.286 383 P C -0.700 176.621 177.300 0.035 0.000 1.293 383 P CA -0.545 62.501 63.100 -0.089 0.000 0.770 383 P CB 0.636 32.240 31.700 -0.160 0.000 1.206 384 R N -0.690 119.805 120.500 -0.008 0.000 2.540 384 R HA 0.541 4.861 4.340 -0.032 0.000 0.287 384 R C -0.562 175.694 176.300 -0.074 0.000 0.980 384 R CA -0.964 55.130 56.100 -0.010 0.000 0.966 384 R CB 1.168 31.440 30.300 -0.048 0.000 1.106 384 R HN 0.236 nan 8.270 nan 0.000 0.480 385 V N 0.535 120.409 119.914 -0.066 0.000 2.581 385 V HA 0.580 4.681 4.120 -0.032 0.000 0.303 385 V C -0.538 175.484 176.094 -0.121 0.000 1.041 385 V CA -1.083 61.144 62.300 -0.122 0.000 0.907 385 V CB 1.762 33.528 31.823 -0.095 0.000 0.994 385 V HN 0.797 nan 8.190 nan 0.000 0.442 386 N N 1.881 120.499 118.700 -0.137 0.000 2.416 386 N HA 0.790 5.511 4.740 -0.032 0.000 0.276 386 N C -1.270 174.301 175.510 0.101 0.000 1.261 386 N CA -0.790 52.278 53.050 0.030 0.000 0.790 386 N CB 2.371 40.961 38.487 0.172 0.000 1.554 386 N HN 0.874 nan 8.380 nan 0.000 0.481 387 I N -1.527 119.126 120.570 0.139 0.000 2.362 387 I HA 0.585 4.735 4.170 -0.032 0.000 0.289 387 I C -0.760 175.458 176.117 0.169 0.000 0.994 387 I CA -1.056 60.318 61.300 0.124 0.000 1.158 387 I CB 1.197 39.273 38.000 0.127 0.000 1.315 387 I HN 0.162 nan 8.210 nan 0.000 0.451 388 V N 4.712 124.707 119.914 0.135 0.000 2.530 388 V HA 0.384 4.485 4.120 -0.032 0.000 0.282 388 V C 0.433 176.568 176.094 0.067 0.000 1.048 388 V CA -0.094 62.250 62.300 0.074 0.000 0.997 388 V CB 0.792 32.611 31.823 -0.008 0.000 0.987 388 V HN 0.878 nan 8.190 nan 0.000 0.477 389 T N 4.622 119.203 114.554 0.045 0.000 2.977 389 T HA 0.603 4.933 4.350 -0.032 0.000 0.346 389 T C 0.070 174.582 174.700 -0.313 0.000 1.140 389 T CA -0.179 61.903 62.100 -0.029 0.000 1.040 389 T CB 1.041 69.943 68.868 0.057 0.000 1.046 389 T HN 0.923 nan 8.240 nan 0.000 0.494 390 A N 3.482 126.159 122.820 -0.239 0.000 2.290 390 A HA 0.820 5.121 4.320 -0.032 0.000 0.310 390 A C -0.673 176.724 177.584 -0.312 0.000 1.202 390 A CA -0.522 51.368 52.037 -0.245 0.000 0.837 390 A CB 0.231 19.218 19.000 -0.021 0.000 1.139 390 A HN 0.741 nan 8.150 nan 0.000 0.509 391 F N 1.571 121.521 119.950 -0.001 0.000 2.458 391 F HA 0.643 5.152 4.527 -0.029 0.000 0.336 391 F C -0.361 175.377 175.800 -0.103 0.000 1.114 391 F CA -0.184 57.907 58.000 0.151 0.000 0.987 391 F CB 1.626 40.751 39.000 0.208 0.000 1.130 391 F HN 0.486 nan 8.300 nan 0.000 0.458 392 F N 1.697 121.924 119.950 0.462 0.000 2.598 392 F HA 0.713 5.222 4.527 -0.031 0.000 0.327 392 F C 0.005 175.829 175.800 0.039 0.000 1.057 392 F CA -1.054 57.105 58.000 0.265 0.000 0.957 392 F CB 2.024 41.252 39.000 0.380 0.000 1.278 392 F HN 0.369 nan 8.300 nan 0.000 0.484 393 R N 0.408 120.886 120.500 -0.037 0.000 2.930 393 R HA 0.682 5.003 4.340 -0.032 0.000 0.257 393 R C -1.454 174.718 176.300 -0.213 0.000 1.107 393 R CA -1.157 54.578 56.100 -0.607 0.000 0.999 393 R CB 1.620 31.223 30.300 -1.162 0.000 1.209 393 R HN 0.518 nan 8.270 nan 0.000 0.486 394 K N 0.848 121.087 120.400 -0.268 0.000 2.090 394 K HA 0.292 4.593 4.320 -0.032 0.000 0.250 394 K C -0.239 176.323 176.600 -0.064 0.000 1.004 394 K CA -0.809 55.421 56.287 -0.095 0.000 0.919 394 K CB 0.742 33.196 32.500 -0.076 0.000 1.045 394 K HN 0.330 nan 8.250 nan 0.000 0.471 395 R N 1.306 121.799 120.500 -0.011 0.000 2.316 395 R HA 0.051 4.372 4.340 -0.032 0.000 0.314 395 R C 0.194 176.496 176.300 0.003 0.000 1.069 395 R CA -0.016 56.087 56.100 0.006 0.000 0.959 395 R CB 1.115 31.428 30.300 0.022 0.000 0.987 395 R HN 0.529 nan 8.270 nan 0.000 0.446 396 S N 3.016 118.722 115.700 0.009 0.000 2.600 396 S HA 0.138 4.588 4.470 -0.032 0.000 0.265 396 S C -1.291 173.322 174.600 0.021 0.000 1.325 396 S CA -1.352 56.857 58.200 0.015 0.000 1.002 396 S CB 0.703 63.921 63.200 0.029 0.000 0.921 396 S HN 0.381 nan 8.310 nan 0.000 0.554 397 P HA 0.064 nan 4.420 nan 0.000 0.218 397 P C 1.527 178.844 177.300 0.029 0.000 1.152 397 P CA 0.646 63.760 63.100 0.023 0.000 0.826 397 P CB -0.016 31.697 31.700 0.022 0.000 0.790 398 L N -0.637 120.606 121.223 0.034 0.000 2.103 398 L HA -0.186 4.135 4.340 -0.032 0.000 0.215 398 L C 0.230 177.127 176.870 0.046 0.000 1.080 398 L CA 1.123 55.989 54.840 0.043 0.000 0.764 398 L CB -1.002 41.089 42.059 0.053 0.000 0.890 398 L HN 0.034 nan 8.230 nan 0.000 0.435 399 D N 0.818 121.245 120.400 0.045 0.000 2.424 399 D HA 0.105 4.725 4.640 -0.032 0.000 0.244 399 D C -1.893 174.431 176.300 0.039 0.000 1.134 399 D CA -1.201 52.827 54.000 0.046 0.000 0.881 399 D CB -0.009 40.817 40.800 0.043 0.000 1.191 399 D HN 0.097 nan 8.370 nan 0.000 0.445 400 P HA 0.013 nan 4.420 nan 0.000 0.267 400 P C 0.179 177.498 177.300 0.030 0.000 1.200 400 P CA -0.310 62.810 63.100 0.034 0.000 0.772 400 P CB 0.801 32.521 31.700 0.035 0.000 0.855 401 A N 2.669 125.504 122.820 0.026 0.000 1.978 401 A HA -0.056 4.244 4.320 -0.032 0.000 0.220 401 A C 1.262 178.860 177.584 0.023 0.000 1.170 401 A CA 1.515 53.566 52.037 0.023 0.000 0.636 401 A CB -0.757 18.254 19.000 0.019 0.000 0.810 401 A HN 0.603 nan 8.150 nan 0.000 0.448 402 T N -1.408 113.160 114.554 0.023 0.000 2.885 402 T HA 0.526 4.856 4.350 -0.032 0.000 0.285 402 T C -1.226 173.490 174.700 0.026 0.000 1.019 402 T CA -0.311 61.802 62.100 0.023 0.000 1.010 402 T CB 1.162 70.042 68.868 0.019 0.000 1.022 402 T HN 0.188 nan 8.240 nan 0.000 0.466 403 C N 2.700 122.016 119.300 0.026 0.000 2.608 403 C HA 0.721 5.162 4.460 -0.032 0.000 0.325 403 C C 0.139 175.145 174.990 0.026 0.000 1.147 403 C CA -0.899 58.137 59.018 0.030 0.000 1.359 403 C CB 1.123 28.884 27.740 0.037 0.000 1.912 403 C HN 1.017 nan 8.230 nan 0.000 0.466 404 T N 2.023 116.592 114.554 0.025 0.000 2.794 404 T HA 0.716 5.046 4.350 -0.032 0.000 0.280 404 T C -0.567 174.145 174.700 0.020 0.000 0.987 404 T CA -0.536 61.576 62.100 0.020 0.000 0.993 404 T CB 0.589 69.467 68.868 0.016 0.000 0.939 404 T HN 0.494 nan 8.240 nan 0.000 0.449 405 L N 3.930 125.161 121.223 0.015 0.000 2.380 405 L HA 0.553 4.874 4.340 -0.032 0.000 0.273 405 L C 1.623 178.496 176.870 0.005 0.000 1.138 405 L CA 0.571 55.416 54.840 0.008 0.000 0.832 405 L CB 0.008 42.068 42.059 0.001 0.000 1.124 405 L HN 1.233 nan 8.230 nan 0.000 0.454 406 G N 2.545 111.347 108.800 0.005 0.000 2.561 406 G HA2 -0.340 3.601 3.960 -0.032 0.000 0.289 406 G HA3 -0.340 3.601 3.960 -0.032 0.000 0.289 406 G C 0.677 175.584 174.900 0.011 0.000 1.169 406 G CA 0.346 45.449 45.100 0.006 0.000 0.980 406 G HN 0.620 nan 8.290 nan 0.000 0.550 407 S N 1.169 116.874 115.700 0.009 0.000 2.505 407 S HA 0.307 4.758 4.470 -0.032 0.000 0.216 407 S C 0.927 175.533 174.600 0.011 0.000 1.018 407 S CA 1.200 59.407 58.200 0.011 0.000 0.911 407 S CB 0.510 63.716 63.200 0.010 0.000 0.818 407 S HN 1.036 nan 8.310 nan 0.000 0.497 408 D N -0.390 120.014 120.400 0.008 0.000 2.520 408 D HA 0.052 4.672 4.640 -0.032 0.000 0.386 408 D C -0.254 176.049 176.300 0.005 0.000 1.267 408 D CA -0.324 53.679 54.000 0.007 0.000 0.958 408 D CB -0.458 40.345 40.800 0.005 0.000 1.462 408 D HN 0.210 nan 8.370 nan 0.000 0.438 409 L N 2.639 123.865 121.223 0.004 0.000 2.260 409 L HA 0.440 4.760 4.340 -0.032 0.000 0.289 409 L C 0.019 176.894 176.870 0.007 0.000 1.057 409 L CA -0.890 53.952 54.840 0.003 0.000 0.811 409 L CB 0.727 42.786 42.059 -0.000 0.000 1.184 409 L HN 0.071 nan 8.230 nan 0.000 0.429 410 L N 4.199 125.426 121.223 0.007 0.000 2.489 410 L HA 0.081 4.401 4.340 -0.032 0.000 0.285 410 L C -0.392 176.486 176.870 0.013 0.000 1.259 410 L CA 0.208 55.055 54.840 0.010 0.000 0.828 410 L CB 0.657 42.721 42.059 0.008 0.000 1.094 410 L HN 0.725 nan 8.230 nan 0.000 0.524 411 L N 2.539 123.773 121.223 0.018 0.000 2.385 411 L HA 0.372 4.693 4.340 -0.032 0.000 0.273 411 L C -0.543 176.339 176.870 0.020 0.000 0.990 411 L CA -0.534 54.320 54.840 0.024 0.000 0.821 411 L CB 1.530 43.611 42.059 0.037 0.000 1.279 411 L HN 0.501 nan 8.230 nan 0.000 0.412 412 D N 3.478 123.887 120.400 0.015 0.000 2.525 412 D HA 0.020 4.641 4.640 -0.032 0.000 0.235 412 D C 0.855 177.162 176.300 0.012 0.000 1.137 412 D CA 0.854 54.859 54.000 0.008 0.000 0.868 412 D CB 1.885 42.682 40.800 -0.004 0.000 1.180 412 D HN 0.781 nan 8.370 nan 0.000 0.465 413 A N 3.063 125.889 122.820 0.010 0.000 2.119 413 A HA -0.103 4.198 4.320 -0.032 0.000 0.217 413 A C 2.094 179.686 177.584 0.012 0.000 1.153 413 A CA 1.470 53.516 52.037 0.014 0.000 0.692 413 A CB -0.289 18.718 19.000 0.012 0.000 0.799 413 A HN 0.597 nan 8.150 nan 0.000 0.458 414 S N -1.193 114.510 115.700 0.005 0.000 2.458 414 S HA 0.123 4.573 4.470 -0.032 0.000 0.223 414 S C 0.692 175.291 174.600 -0.002 0.000 1.019 414 S CA 0.319 58.522 58.200 0.004 0.000 0.937 414 S CB -0.553 62.645 63.200 -0.002 0.000 0.788 414 S HN 0.108 nan 8.310 nan 0.000 0.511 415 V N 2.842 122.747 119.914 -0.015 0.000 2.843 415 V HA 0.241 4.341 4.120 -0.032 0.000 0.305 415 V C 0.431 176.525 176.094 0.000 0.000 1.065 415 V CA -0.224 62.049 62.300 -0.046 0.000 1.116 415 V CB 0.993 32.786 31.823 -0.049 0.000 0.968 415 V HN 0.470 nan 8.190 nan 0.000 0.487 416 E N 2.512 122.696 120.200 -0.026 0.000 2.397 416 E HA 0.344 4.675 4.350 -0.032 0.000 0.254 416 E C -0.346 176.419 176.600 0.275 0.000 1.231 416 E CA -0.157 56.305 56.400 0.104 0.000 0.954 416 E CB 0.476 30.267 29.700 0.153 0.000 1.024 416 E HN 0.478 nan 8.360 nan 0.000 0.481 417 I N 3.528 124.265 120.570 0.279 0.000 2.352 417 I HA 0.170 4.320 4.170 -0.032 0.000 0.290 417 I C -2.035 174.256 176.117 0.290 0.000 1.036 417 I CA -2.041 59.402 61.300 0.237 0.000 1.336 417 I CB 0.989 39.038 38.000 0.082 0.000 1.407 417 I HN 0.204 nan 8.210 nan 0.000 0.497 418 P HA 0.040 nan 4.420 nan 0.000 0.271 418 P C 0.183 177.372 177.300 -0.185 0.000 1.226 418 P CA 0.164 63.040 63.100 -0.372 0.000 0.765 418 P CB 1.837 33.368 31.700 -0.283 0.000 0.835 419 V N 2.766 122.570 119.914 -0.183 0.000 2.948 419 V HA 0.338 4.438 4.120 -0.032 0.000 0.234 419 V C 0.844 176.948 176.094 0.016 0.000 1.205 419 V CA 1.287 63.570 62.300 -0.028 0.000 1.234 419 V CB 0.311 32.145 31.823 0.018 0.000 1.020 419 V HN 0.664 nan 8.190 nan 0.000 0.491 420 A N -0.554 122.312 122.820 0.076 0.000 2.430 420 A HA 0.813 5.113 4.320 -0.032 0.000 0.300 420 A C -1.577 176.092 177.584 0.142 0.000 1.124 420 A CA -0.436 51.688 52.037 0.145 0.000 0.766 420 A CB 2.267 21.409 19.000 0.236 0.000 1.328 420 A HN 0.068 nan 8.150 nan 0.000 0.424 421 V N 0.893 120.899 119.914 0.154 0.000 2.668 421 V HA 0.451 4.551 4.120 -0.032 0.000 0.304 421 V C -1.417 174.802 176.094 0.210 0.000 1.071 421 V CA -0.254 62.105 62.300 0.098 0.000 0.894 421 V CB 1.585 33.383 31.823 -0.043 0.000 1.008 421 V HN 0.824 nan 8.190 nan 0.000 0.425 422 L N 7.252 128.578 121.223 0.172 0.000 2.324 422 L HA 0.660 4.981 4.340 -0.032 0.000 0.274 422 L C -0.513 176.456 176.870 0.165 0.000 1.012 422 L CA -0.053 54.896 54.840 0.181 0.000 0.859 422 L CB 1.464 43.667 42.059 0.240 0.000 1.224 422 L HN 0.467 nan 8.230 nan 0.000 0.429 423 V N 2.918 122.951 119.914 0.198 0.000 2.498 423 V HA 0.501 4.601 4.120 -0.032 0.000 0.279 423 V C 0.306 176.509 176.094 0.182 0.000 1.048 423 V CA -0.336 62.079 62.300 0.193 0.000 0.967 423 V CB 1.094 33.044 31.823 0.213 0.000 0.988 423 V HN 0.775 nan 8.190 nan 0.000 0.473 424 T N 6.692 121.355 114.554 0.182 0.000 2.833 424 T HA 0.400 4.730 4.350 -0.032 0.000 0.297 424 T C -2.728 172.058 174.700 0.143 0.000 1.015 424 T CA -1.314 60.882 62.100 0.160 0.000 0.963 424 T CB 1.632 70.605 68.868 0.175 0.000 0.955 424 T HN 0.433 nan 8.240 nan 0.000 0.449 425 P HA 0.216 nan 4.420 nan 0.000 0.268 425 P C -0.637 176.709 177.300 0.076 0.000 1.204 425 P CA -0.332 62.816 63.100 0.079 0.000 0.768 425 P CB 0.533 32.272 31.700 0.063 0.000 0.842 426 V N 4.789 124.724 119.914 0.034 0.000 2.483 426 V HA 0.273 4.373 4.120 -0.032 0.000 0.295 426 V C 0.216 176.281 176.094 -0.048 0.000 1.035 426 V CA -0.583 61.736 62.300 0.032 0.000 0.896 426 V CB 2.042 33.879 31.823 0.023 0.000 0.986 426 V HN 0.218 nan 8.190 nan 0.000 0.447 427 V N 6.341 126.243 119.914 -0.021 0.000 2.435 427 V HA 0.518 4.619 4.120 -0.032 0.000 0.290 427 V C -0.314 175.723 176.094 -0.096 0.000 1.030 427 V CA -0.489 61.764 62.300 -0.080 0.000 0.881 427 V CB 1.586 33.383 31.823 -0.043 0.000 0.983 427 V HN 0.652 nan 8.190 nan 0.000 0.445 428 L N 6.449 127.534 121.223 -0.229 0.000 2.462 428 L HA 0.417 4.738 4.340 -0.032 0.000 0.255 428 L C -2.569 174.213 176.870 -0.147 0.000 1.076 428 L CA -1.350 53.337 54.840 -0.255 0.000 0.920 428 L CB 1.870 43.548 42.059 -0.635 0.000 1.214 428 L HN 0.479 nan 8.230 nan 0.000 0.472 429 P HA 0.018 nan 4.420 nan 0.000 0.267 429 P C 0.443 177.742 177.300 -0.002 0.000 1.209 429 P CA -0.098 62.993 63.100 -0.015 0.000 0.763 429 P CB 0.944 32.646 31.700 0.003 0.000 0.816 430 D N 1.884 122.292 120.400 0.014 0.000 2.158 430 D HA -0.188 4.432 4.640 -0.032 0.000 0.197 430 D C 1.812 178.126 176.300 0.023 0.000 0.995 430 D CA 1.602 55.619 54.000 0.028 0.000 0.846 430 D CB 0.055 40.875 40.800 0.035 0.000 0.941 430 D HN 0.367 nan 8.370 nan 0.000 0.456 431 S N -0.116 115.597 115.700 0.022 0.000 2.412 431 S HA -0.257 4.193 4.470 -0.032 0.000 0.246 431 S C 2.167 176.788 174.600 0.036 0.000 1.073 431 S CA 2.817 61.033 58.200 0.027 0.000 1.186 431 S CB -0.684 62.530 63.200 0.023 0.000 1.084 431 S HN 0.166 nan 8.310 nan 0.000 0.434 432 V N 1.952 121.889 119.914 0.038 0.000 2.358 432 V HA -0.081 4.019 4.120 -0.032 0.000 0.246 432 V C 2.424 178.541 176.094 0.039 0.000 1.047 432 V CA 1.884 64.218 62.300 0.058 0.000 1.035 432 V CB -0.867 31.010 31.823 0.090 0.000 0.658 432 V HN 0.547 nan 8.190 nan 0.000 0.452 433 I N -0.177 120.396 120.570 0.005 0.000 2.127 433 I HA -0.238 3.912 4.170 -0.032 0.000 0.241 433 I C 2.892 179.005 176.117 -0.006 0.000 1.075 433 I CA 1.700 62.986 61.300 -0.022 0.000 1.334 433 I CB -0.546 37.446 38.000 -0.013 0.000 1.040 433 I HN 0.192 nan 8.210 nan 0.000 0.405 434 R N 0.830 121.339 120.500 0.014 0.000 2.096 434 R HA -0.189 4.131 4.340 -0.032 0.000 0.240 434 R C 2.343 178.671 176.300 0.047 0.000 1.139 434 R CA 1.324 57.441 56.100 0.027 0.000 0.952 434 R CB -0.464 29.856 30.300 0.034 0.000 0.854 434 R HN 0.354 nan 8.270 nan 0.000 0.436 435 K N -0.114 120.319 120.400 0.056 0.000 2.097 435 K HA -0.045 4.256 4.320 -0.032 0.000 0.205 435 K C 2.128 178.786 176.600 0.096 0.000 1.050 435 K CA 1.312 57.645 56.287 0.076 0.000 0.938 435 K CB -0.176 32.371 32.500 0.077 0.000 0.718 435 K HN 0.180 nan 8.250 nan 0.000 0.442 436 T N 2.351 116.964 114.554 0.099 0.000 2.612 436 T HA -0.045 4.285 4.350 -0.032 0.000 0.259 436 T C 1.952 176.713 174.700 0.103 0.000 1.065 436 T CA 0.868 63.048 62.100 0.133 0.000 1.167 436 T CB -0.260 68.706 68.868 0.164 0.000 0.863 436 T HN 0.101 nan 8.240 nan 0.000 0.407 437 L N 1.203 122.440 121.223 0.024 0.000 2.189 437 L HA -0.157 4.164 4.340 -0.032 0.000 0.214 437 L C 2.789 179.759 176.870 0.167 0.000 1.097 437 L CA 1.212 56.038 54.840 -0.024 0.000 0.764 437 L CB -0.672 41.268 42.059 -0.199 0.000 0.900 437 L HN 0.333 nan 8.230 nan 0.000 0.436 438 S N -0.513 115.268 115.700 0.134 0.000 2.362 438 S HA -0.170 4.280 4.470 -0.032 0.000 0.221 438 S C 2.162 176.868 174.600 0.176 0.000 1.032 438 S CA 1.729 60.024 58.200 0.158 0.000 0.973 438 S CB -0.210 63.061 63.200 0.119 0.000 0.849 438 S HN 0.605 nan 8.310 nan 0.000 0.465 439 T N 0.088 114.735 114.554 0.153 0.000 2.833 439 T HA 0.102 4.433 4.350 -0.032 0.000 0.269 439 T C 1.858 176.665 174.700 0.178 0.000 1.054 439 T CA 1.488 63.678 62.100 0.150 0.000 1.135 439 T CB -0.775 68.168 68.868 0.124 0.000 0.869 439 T HN 0.428 nan 8.240 nan 0.000 0.466 440 A N 1.766 124.712 122.820 0.210 0.000 1.877 440 A HA 0.353 4.654 4.320 -0.032 0.000 0.216 440 A C 2.852 180.620 177.584 0.306 0.000 1.186 440 A CA 1.913 54.108 52.037 0.264 0.000 0.620 440 A CB -1.449 17.750 19.000 0.331 0.000 0.822 440 A HN 0.828 nan 8.150 nan 0.000 0.443 441 A N -0.693 122.328 122.820 0.335 0.000 1.969 441 A HA 0.194 4.495 4.320 -0.032 0.000 0.218 441 A C 2.307 180.075 177.584 0.307 0.000 1.169 441 A CA 1.691 53.888 52.037 0.267 0.000 0.635 441 A CB -1.139 18.003 19.000 0.236 0.000 0.810 441 A HN 0.709 nan 8.150 nan 0.000 0.445 442 G N -1.067 107.889 108.800 0.261 0.000 2.448 442 G HA2 -0.112 3.828 3.960 -0.032 0.000 0.218 442 G HA3 -0.112 3.828 3.960 -0.032 0.000 0.218 442 G C 1.810 176.836 174.900 0.209 0.000 1.135 442 G CA 1.260 46.498 45.100 0.231 0.000 0.784 442 G HN 0.532 nan 8.290 nan 0.000 0.543 443 S N -0.891 114.939 115.700 0.218 0.000 2.402 443 S HA -0.105 4.345 4.470 -0.032 0.000 0.229 443 S C 1.838 176.581 174.600 0.237 0.000 1.021 443 S CA 1.354 59.671 58.200 0.194 0.000 0.974 443 S CB -0.285 63.023 63.200 0.179 0.000 0.800 443 S HN 0.601 nan 8.310 nan 0.000 0.484 444 W N 2.129 123.495 121.300 0.109 0.000 2.376 444 W HA -0.031 4.606 4.660 -0.038 0.000 0.324 444 W C 2.329 178.942 176.519 0.156 0.000 1.191 444 W CA 1.937 59.363 57.345 0.135 0.000 1.282 444 W CB -0.832 28.654 29.460 0.044 0.000 1.185 444 W HN 0.161 nan 8.180 nan 0.000 0.458 445 K N 1.060 121.693 120.400 0.389 0.000 2.044 445 K HA -0.335 3.966 4.320 -0.032 0.000 0.224 445 K C 2.016 178.583 176.600 -0.055 0.000 1.056 445 K CA 3.020 59.371 56.287 0.107 0.000 0.962 445 K CB -1.532 31.051 32.500 0.139 0.000 0.730 445 K HN 0.253 nan 8.250 nan 0.000 0.453 446 A N -0.475 122.359 122.820 0.023 0.000 1.916 446 A HA -0.315 3.985 4.320 -0.032 0.000 0.224 446 A C 2.415 179.976 177.584 -0.037 0.000 1.366 446 A CA 2.595 54.634 52.037 0.004 0.000 0.692 446 A CB -1.461 17.579 19.000 0.067 0.000 0.841 446 A HN 0.699 nan 8.150 nan 0.000 0.480 447 Y N -0.448 119.735 120.300 -0.195 0.000 2.231 447 Y HA 0.170 4.703 4.550 -0.028 0.000 0.294 447 Y C 2.680 178.347 175.900 -0.388 0.000 1.120 447 Y CA 1.243 59.175 58.100 -0.279 0.000 1.141 447 Y CB -0.492 37.805 38.460 -0.271 0.000 1.022 447 Y HN 0.363 nan 8.280 nan 0.000 0.523 448 A N 0.799 123.536 122.820 -0.138 0.000 1.971 448 A HA -0.308 3.992 4.320 -0.032 0.000 0.222 448 A C 1.816 179.333 177.584 -0.112 0.000 1.182 448 A CA 2.383 54.319 52.037 -0.168 0.000 0.649 448 A CB -1.018 17.617 19.000 -0.609 0.000 0.818 448 A HN 0.632 nan 8.150 nan 0.000 0.458 449 D N 0.187 120.464 120.400 -0.204 0.000 2.084 449 D HA -0.128 4.492 4.640 -0.032 0.000 0.194 449 D C 0.786 176.959 176.300 -0.211 0.000 0.990 449 D CA 1.700 55.581 54.000 -0.199 0.000 0.826 449 D CB -0.469 40.211 40.800 -0.200 0.000 0.971 449 D HN 0.808 nan 8.370 nan 0.000 0.453 450 N N -1.055 117.475 118.700 -0.282 0.000 2.558 450 N HA 0.142 4.862 4.740 -0.032 0.000 0.281 450 N C 0.034 175.247 175.510 -0.494 0.000 1.219 450 N CA -0.011 52.847 53.050 -0.319 0.000 0.942 450 N CB 1.002 39.331 38.487 -0.264 0.000 1.241 450 N HN -0.179 nan 8.380 nan 0.000 0.511 451 T N -1.442 112.763 114.554 -0.582 0.000 2.992 451 T HA 0.303 4.633 4.350 -0.032 0.000 0.255 451 T C -0.688 173.446 174.700 -0.944 0.000 0.938 451 T CA 0.166 61.734 62.100 -0.888 0.000 0.895 451 T CB 0.235 68.317 68.868 -1.311 0.000 1.221 451 T HN 0.151 nan 8.240 nan 0.000 0.512 452 F N 1.363 121.112 119.950 -0.336 0.000 2.540 452 F HA 0.414 4.920 4.527 -0.035 0.000 0.317 452 F C 0.372 176.034 175.800 -0.230 0.000 1.104 452 F CA -1.267 56.572 58.000 -0.267 0.000 0.913 452 F CB 1.429 40.267 39.000 -0.270 0.000 1.170 452 F HN -0.142 nan 8.300 nan 0.000 0.450 453 D N -0.238 120.141 120.400 -0.034 0.000 2.351 453 D HA -0.085 4.536 4.640 -0.032 0.000 0.216 453 D C 1.273 177.533 176.300 -0.067 0.000 0.968 453 D CA 1.308 55.267 54.000 -0.068 0.000 0.899 453 D CB 0.082 40.836 40.800 -0.077 0.000 0.907 453 D HN 0.469 nan 8.370 nan 0.000 0.514 454 T N -0.746 113.780 114.554 -0.047 0.000 3.567 454 T HA 0.371 4.701 4.350 -0.032 0.000 0.314 454 T C -0.142 174.478 174.700 -0.133 0.000 0.942 454 T CA -0.129 61.910 62.100 -0.102 0.000 0.997 454 T CB -0.290 68.491 68.868 -0.145 0.000 1.205 454 T HN 0.146 nan 8.240 nan 0.000 0.518 455 A N 3.129 125.873 122.820 -0.127 0.000 2.610 455 A HA 0.229 4.530 4.320 -0.032 0.000 0.250 455 A C -2.314 175.188 177.584 -0.137 0.000 0.978 455 A CA -0.065 51.853 52.037 -0.198 0.000 0.827 455 A CB -0.245 18.630 19.000 -0.209 0.000 0.867 455 A HN 0.328 nan 8.150 nan 0.000 0.495 456 P HA 0.087 nan 4.420 nan 0.000 0.271 456 P C -0.438 176.998 177.300 0.226 0.000 1.216 456 P CA -0.029 63.172 63.100 0.169 0.000 0.776 456 P CB 0.423 32.330 31.700 0.344 0.000 0.881 457 W N 2.475 123.877 121.300 0.170 0.000 2.238 457 W HA 0.198 4.839 4.660 -0.032 0.000 0.321 457 W C -0.083 176.534 176.519 0.163 0.000 1.293 457 W CA -0.468 56.970 57.345 0.156 0.000 1.204 457 W CB 0.647 30.171 29.460 0.108 0.000 1.167 457 W HN 0.102 nan 8.180 nan 0.000 0.553 458 V N 7.639 127.999 119.914 0.744 0.000 2.740 458 V HA 0.017 4.118 4.120 -0.032 0.000 0.303 458 V C -1.422 174.839 176.094 0.278 0.000 1.054 458 V CA -1.458 61.099 62.300 0.427 0.000 1.106 458 V CB 0.295 32.367 31.823 0.414 0.000 0.957 458 V HN 0.353 nan 8.190 nan 0.000 0.486 459 P HA -0.006 nan 4.420 nan 0.000 0.262 459 P C 0.604 177.936 177.300 0.053 0.000 1.182 459 P CA 0.212 63.346 63.100 0.057 0.000 0.761 459 P CB 0.525 32.238 31.700 0.022 0.000 0.795 460 S N 1.508 117.207 115.700 -0.002 0.000 2.805 460 S HA 0.013 4.463 4.470 -0.032 0.000 0.230 460 S C 1.570 176.180 174.600 0.017 0.000 0.968 460 S CA 0.555 58.747 58.200 -0.013 0.000 0.976 460 S CB -1.163 61.991 63.200 -0.076 0.000 0.787 460 S HN 0.591 nan 8.310 nan 0.000 0.533 461 G N 0.055 108.875 108.800 0.033 0.000 3.088 461 G HA2 0.399 4.340 3.960 -0.032 0.000 0.217 461 G HA3 0.399 4.340 3.960 -0.032 0.000 0.217 461 G C 0.696 175.633 174.900 0.062 0.000 1.159 461 G CA -0.038 45.086 45.100 0.039 0.000 0.760 461 G HN 0.527 nan 8.290 nan 0.000 0.550 462 L N -1.518 119.758 121.223 0.087 0.000 3.128 462 L HA 0.567 4.887 4.340 -0.032 0.000 0.277 462 L C 0.324 177.279 176.870 0.142 0.000 1.171 462 L CA 0.436 55.352 54.840 0.127 0.000 1.008 462 L CB 0.078 42.239 42.059 0.169 0.000 1.442 462 L HN 0.155 nan 8.230 nan 0.000 0.584 463 F N 0.000 120.025 119.950 0.125 0.000 2.286 463 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 463 F CA 0.000 nan 58.000 nan 0.000 1.383 463 F CB 0.000 nan 39.000 nan 0.000 1.145 463 F HN 0.000 nan 8.300 nan 0.000 0.574