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 1sgz_1_D DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD CKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVCWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDCYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDCGYN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 175.122 174.900 0.369 0.000 0.946 -3 G CA 0.000 45.311 45.100 0.352 0.000 0.502 -2 S N -0.582 115.213 115.700 0.160 0.000 2.668 -2 S HA 0.678 5.148 4.470 -0.000 0.000 0.277 -2 S C -1.865 172.692 174.600 -0.072 0.000 1.170 -2 S CA -0.524 57.760 58.200 0.140 0.000 0.994 -2 S CB 0.720 63.937 63.200 0.028 0.000 1.051 -2 S HN 0.629 nan 8.310 nan 0.000 0.484 -1 F N 4.765 124.765 119.950 0.085 0.000 2.679 -1 F HA 0.219 4.746 4.527 -0.000 0.000 0.354 -1 F C 1.523 177.363 175.800 0.067 0.000 1.423 -1 F CA -0.673 57.376 58.000 0.081 0.000 1.141 -1 F CB 0.377 39.439 39.000 0.103 0.000 1.168 -1 F HN 0.518 nan 8.300 nan 0.000 0.530 0 V N -1.049 118.960 119.914 0.158 0.000 2.363 0 V HA -0.305 3.815 4.120 -0.000 0.000 0.254 0 V C 2.260 178.422 176.094 0.113 0.000 1.074 0 V CA 2.511 64.877 62.300 0.109 0.000 1.069 0 V CB -0.380 31.478 31.823 0.058 0.000 0.659 0 V HN 0.585 nan 8.190 nan 0.000 0.455 1 E N 0.733 121.009 120.200 0.126 0.000 2.265 1 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 1 E C 1.874 178.576 176.600 0.169 0.000 0.996 1 E CA 2.037 58.520 56.400 0.138 0.000 0.832 1 E CB -0.464 29.314 29.700 0.129 0.000 0.756 1 E HN 0.716 nan 8.360 nan 0.000 0.491 2 M N 0.762 120.470 119.600 0.180 0.000 2.382 2 M HA 0.145 4.625 4.480 -0.000 0.000 0.247 2 M C 0.312 176.674 176.300 0.104 0.000 1.104 2 M CA -0.163 55.234 55.300 0.161 0.000 1.030 2 M CB 1.193 33.900 32.600 0.178 0.000 1.424 2 M HN -0.201 nan 8.290 nan 0.000 0.486 3 V N 2.679 122.648 119.914 0.091 0.000 2.673 3 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 3 V C 0.299 176.395 176.094 0.004 0.000 1.046 3 V CA 0.582 62.908 62.300 0.043 0.000 1.126 3 V CB 0.300 32.145 31.823 0.038 0.000 0.934 3 V HN 0.523 nan 8.190 nan 0.000 0.487 4 D N 2.933 123.323 120.400 -0.016 0.000 2.800 4 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 4 D C 0.788 177.045 176.300 -0.071 0.000 1.137 4 D CA 1.183 55.157 54.000 -0.043 0.000 0.718 4 D CB -0.902 39.869 40.800 -0.049 0.000 1.084 4 D HN 0.937 nan 8.370 nan 0.000 0.432 5 N N -0.055 118.619 118.700 -0.044 0.000 2.322 5 N HA 0.036 4.776 4.740 -0.000 0.000 0.194 5 N C 0.439 175.920 175.510 -0.047 0.000 1.126 5 N CA 0.099 53.117 53.050 -0.053 0.000 0.845 5 N CB 0.242 38.757 38.487 0.046 0.000 0.976 5 N HN 0.342 nan 8.380 nan 0.000 0.475 6 L N -0.234 120.951 121.223 -0.064 0.000 2.319 6 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 6 L C 0.230 176.998 176.870 -0.170 0.000 1.011 6 L CA -0.988 53.791 54.840 -0.102 0.000 0.818 6 L CB 1.765 43.807 42.059 -0.030 0.000 1.316 6 L HN -0.091 nan 8.230 nan 0.000 0.432 7 R N -0.133 120.120 120.500 -0.411 0.000 2.799 7 R HA 0.817 5.157 4.340 -0.000 0.000 0.270 7 R C -0.617 175.278 176.300 -0.676 0.000 1.010 7 R CA -0.552 55.253 56.100 -0.492 0.000 0.916 7 R CB 2.337 32.314 30.300 -0.538 0.000 1.228 7 R HN 0.873 nan 8.270 nan 0.000 0.469 8 G N 0.921 109.469 108.800 -0.421 0.000 2.298 8 G HA2 0.028 3.988 3.960 -0.000 0.000 0.309 8 G HA3 0.028 3.988 3.960 -0.000 0.000 0.309 8 G C -1.801 172.683 174.900 -0.693 0.000 1.279 8 G CA -0.486 44.354 45.100 -0.433 0.000 1.042 8 G HN 0.710 nan 8.290 nan 0.000 0.480 9 K N -2.305 117.565 120.400 -0.882 0.000 2.607 9 K HA 0.680 5.000 4.320 -0.000 0.000 0.287 9 K C 1.232 177.544 176.600 -0.481 0.000 0.996 9 K CA 0.109 55.983 56.287 -0.688 0.000 0.876 9 K CB 1.173 33.519 32.500 -0.257 0.000 1.496 9 K HN 1.334 nan 8.250 nan 0.000 0.415 10 S N 0.101 115.761 115.700 -0.066 0.000 2.387 10 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 10 S C 1.903 176.532 174.600 0.049 0.000 1.035 10 S CA 1.497 59.768 58.200 0.118 0.000 1.014 10 S CB -0.996 62.298 63.200 0.156 0.000 0.836 10 S HN 0.818 nan 8.310 nan 0.000 0.466 11 G N 0.808 109.613 108.800 0.009 0.000 2.408 11 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 11 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 11 G C 1.403 176.322 174.900 0.032 0.000 1.150 11 G CA 0.670 45.782 45.100 0.019 0.000 0.776 11 G HN 0.665 nan 8.290 nan 0.000 0.542 12 Q N -0.668 119.148 119.800 0.027 0.000 2.149 12 Q HA 0.409 4.749 4.340 -0.000 0.000 0.221 12 Q C 0.641 176.804 176.000 0.271 0.000 0.807 12 Q CA 0.105 55.979 55.803 0.119 0.000 1.000 12 Q CB 1.621 30.391 28.738 0.053 0.000 1.157 12 Q HN 0.481 nan 8.270 nan 0.000 0.487 13 G N 0.768 109.626 108.800 0.097 0.000 2.699 13 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 13 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 13 G C -1.372 173.496 174.900 -0.053 0.000 1.301 13 G CA -0.975 44.170 45.100 0.074 0.000 0.816 13 G HN 0.139 nan 8.290 nan 0.000 0.595 14 Y N 0.342 120.653 120.300 0.017 0.000 2.341 14 Y HA 0.671 5.221 4.550 0.000 0.000 0.337 14 Y C 0.690 176.565 175.900 -0.041 0.000 1.014 14 Y CA -0.229 57.840 58.100 -0.053 0.000 1.111 14 Y CB 1.757 40.165 38.460 -0.087 0.000 1.194 14 Y HN 0.794 nan 8.280 nan 0.000 0.462 15 Y N 0.507 120.851 120.300 0.073 0.000 2.570 15 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 15 Y C -1.618 174.304 175.900 0.036 0.000 1.014 15 Y CA -1.723 56.385 58.100 0.013 0.000 1.063 15 Y CB 0.996 39.494 38.460 0.064 0.000 1.272 15 Y HN 0.411 nan 8.280 nan 0.000 0.477 16 V N 1.317 121.343 119.914 0.187 0.000 2.864 16 V HA 0.426 4.546 4.120 -0.000 0.000 0.314 16 V C -0.831 175.369 176.094 0.177 0.000 1.073 16 V CA -0.883 61.485 62.300 0.114 0.000 0.956 16 V CB 1.879 33.710 31.823 0.015 0.000 1.023 16 V HN 0.987 nan 8.190 nan 0.000 0.435 17 E N 4.644 124.946 120.200 0.171 0.000 2.313 17 E HA 0.523 4.873 4.350 -0.000 0.000 0.276 17 E C -0.814 175.830 176.600 0.073 0.000 1.031 17 E CA -0.212 56.281 56.400 0.156 0.000 0.857 17 E CB 0.907 30.725 29.700 0.196 0.000 1.040 17 E HN 0.675 nan 8.360 nan 0.000 0.408 18 M N 1.788 121.417 119.600 0.048 0.000 2.618 18 M HA 0.339 4.819 4.480 -0.000 0.000 0.281 18 M C -0.864 175.452 176.300 0.026 0.000 1.267 18 M CA -0.945 54.356 55.300 0.002 0.000 0.845 18 M CB 2.529 35.097 32.600 -0.053 0.000 1.732 18 M HN 0.545 nan 8.290 nan 0.000 0.461 19 T N -0.373 114.194 114.554 0.022 0.000 2.876 19 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 19 T C -0.718 174.004 174.700 0.037 0.000 1.014 19 T CA -0.797 61.320 62.100 0.028 0.000 0.986 19 T CB 1.496 70.379 68.868 0.024 0.000 1.021 19 T HN 0.670 nan 8.240 nan 0.000 0.458 20 V N -0.618 119.302 119.914 0.009 0.000 2.769 20 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 20 V C 0.632 176.760 176.094 0.056 0.000 1.061 20 V CA 0.080 62.365 62.300 -0.026 0.000 0.931 20 V CB 0.575 32.207 31.823 -0.318 0.000 1.010 20 V HN 1.978 nan 8.190 nan 0.000 0.433 21 G N 2.998 111.869 108.800 0.118 0.000 2.828 21 G HA2 0.049 4.009 3.960 -0.000 0.000 0.463 21 G HA3 0.049 4.009 3.960 -0.000 0.000 0.463 21 G C -0.331 174.643 174.900 0.122 0.000 1.394 21 G CA -0.238 44.972 45.100 0.184 0.000 0.862 21 G HN 1.803 nan 8.290 nan 0.000 0.540 22 S N 2.412 118.182 115.700 0.117 0.000 2.707 22 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 22 S C -2.119 172.519 174.600 0.064 0.000 1.132 22 S CA -0.577 57.670 58.200 0.078 0.000 1.046 22 S CB 2.703 65.945 63.200 0.071 0.000 1.004 22 S HN 0.803 nan 8.310 nan 0.000 0.483 23 P HA 0.252 nan 4.420 nan 0.000 0.271 23 P C -2.907 174.422 177.300 0.047 0.000 1.233 23 P CA -1.547 61.576 63.100 0.039 0.000 0.789 23 P CB -0.893 30.821 31.700 0.024 0.000 0.951 24 P HA 0.094 nan 4.420 nan 0.000 0.263 24 P C -0.502 176.819 177.300 0.035 0.000 1.195 24 P CA 0.663 63.788 63.100 0.041 0.000 0.762 24 P CB 0.083 31.800 31.700 0.028 0.000 0.799 25 Q N 1.691 121.518 119.800 0.044 0.000 2.347 25 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 25 Q C -0.260 175.753 176.000 0.021 0.000 0.980 25 Q CA -0.424 55.398 55.803 0.032 0.000 0.867 25 Q CB 1.019 29.798 28.738 0.067 0.000 1.242 25 Q HN 0.357 nan 8.270 nan 0.000 0.453 26 T N 3.885 118.448 114.554 0.015 0.000 2.832 26 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 26 T C -0.196 174.519 174.700 0.025 0.000 0.968 26 T CA -0.067 62.048 62.100 0.025 0.000 1.107 26 T CB 0.250 69.138 68.868 0.033 0.000 0.916 26 T HN 0.336 nan 8.240 nan 0.000 0.517 27 L N 3.276 124.523 121.223 0.039 0.000 2.424 27 L HA 0.463 4.803 4.340 -0.000 0.000 0.258 27 L C -0.120 176.793 176.870 0.072 0.000 0.995 27 L CA -1.021 53.845 54.840 0.044 0.000 0.821 27 L CB 2.330 44.411 42.059 0.036 0.000 1.383 27 L HN 0.562 nan 8.230 nan 0.000 0.410 28 N N 2.308 121.045 118.700 0.061 0.000 2.422 28 N HA 0.512 5.252 4.740 -0.000 0.000 0.266 28 N C -1.189 174.394 175.510 0.122 0.000 1.007 28 N CA -0.580 52.517 53.050 0.079 0.000 0.941 28 N CB 1.320 39.699 38.487 -0.181 0.000 1.115 28 N HN 0.225 nan 8.380 nan 0.000 0.492 29 I N 3.035 123.698 120.570 0.156 0.000 2.436 29 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 29 I C -0.082 176.038 176.117 0.004 0.000 1.010 29 I CA -0.892 60.463 61.300 0.092 0.000 1.098 29 I CB 1.325 39.366 38.000 0.068 0.000 1.266 29 I HN 0.423 nan 8.210 nan 0.000 0.434 30 L N 7.742 128.815 121.223 -0.249 0.000 2.499 30 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 30 L C -0.175 176.522 176.870 -0.288 0.000 1.195 30 L CA 0.407 54.957 54.840 -0.484 0.000 0.882 30 L CB 0.639 41.963 42.059 -1.225 0.000 1.133 30 L HN 0.335 nan 8.230 nan 0.000 0.483 31 V N 5.193 124.993 119.914 -0.190 0.000 2.389 31 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 31 V C -0.261 175.720 176.094 -0.187 0.000 1.049 31 V CA -0.256 61.932 62.300 -0.187 0.000 0.932 31 V CB 0.778 32.517 31.823 -0.140 0.000 1.011 31 V HN 0.781 nan 8.190 nan 0.000 0.475 32 D N 3.330 123.612 120.400 -0.197 0.000 2.440 32 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 32 D C 1.043 177.280 176.300 -0.106 0.000 1.180 32 D CA -0.218 53.698 54.000 -0.139 0.000 0.894 32 D CB 1.860 42.583 40.800 -0.127 0.000 1.111 32 D HN 0.584 nan 8.370 nan 0.000 0.544 33 T N -0.200 114.304 114.554 -0.084 0.000 3.148 33 T HA 0.160 4.510 4.350 -0.000 0.000 0.253 33 T C 1.471 176.272 174.700 0.168 0.000 1.134 33 T CA 0.294 62.395 62.100 0.002 0.000 1.051 33 T CB 0.231 68.992 68.868 -0.178 0.000 0.959 33 T HN 0.288 nan 8.240 nan 0.000 0.525 34 G N 0.944 109.805 108.800 0.102 0.000 3.284 34 G HA2 0.449 4.409 3.960 -0.000 0.000 0.236 34 G HA3 0.449 4.409 3.960 -0.000 0.000 0.236 34 G C 0.264 175.244 174.900 0.133 0.000 1.158 34 G CA 0.087 45.283 45.100 0.161 0.000 0.774 34 G HN 0.756 nan 8.290 nan 0.000 0.545 35 S N -2.044 113.687 115.700 0.051 0.000 2.671 35 S HA 0.653 5.123 4.470 -0.000 0.000 0.277 35 S C -0.060 174.540 174.600 0.001 0.000 1.165 35 S CA -0.356 57.859 58.200 0.025 0.000 0.822 35 S CB 1.832 65.077 63.200 0.074 0.000 1.150 35 S HN -0.074 nan 8.310 nan 0.000 0.479 36 S N 0.096 115.812 115.700 0.027 0.000 2.900 36 S HA 0.377 4.847 4.470 -0.000 0.000 0.253 36 S C -0.514 174.156 174.600 0.117 0.000 1.029 36 S CA -0.439 57.785 58.200 0.040 0.000 1.096 36 S CB -0.350 62.857 63.200 0.011 0.000 1.067 36 S HN 0.681 nan 8.310 nan 0.000 0.610 37 N N 1.250 120.053 118.700 0.171 0.000 2.443 37 N HA 0.445 5.185 4.740 -0.000 0.000 0.295 37 N C -1.285 174.384 175.510 0.265 0.000 1.076 37 N CA -0.440 52.757 53.050 0.245 0.000 0.919 37 N CB 1.033 39.737 38.487 0.361 0.000 1.176 37 N HN 0.287 nan 8.380 nan 0.000 0.487 38 F N 2.073 122.066 119.950 0.073 0.000 2.371 38 F HA 0.645 5.172 4.527 -0.000 0.000 0.363 38 F C -0.508 175.267 175.800 -0.042 0.000 1.122 38 F CA -0.739 57.258 58.000 -0.005 0.000 1.129 38 F CB 0.342 39.358 39.000 0.026 0.000 1.173 38 F HN 0.435 nan 8.300 nan 0.000 0.489 39 A N 6.315 129.038 122.820 -0.162 0.000 2.422 39 A HA 0.708 5.028 4.320 -0.000 0.000 0.302 39 A C -1.427 175.932 177.584 -0.374 0.000 1.041 39 A CA -0.560 51.202 52.037 -0.459 0.000 0.708 39 A CB 1.646 20.088 19.000 -0.931 0.000 1.257 39 A HN 0.883 nan 8.150 nan 0.000 0.414 40 V N -0.066 119.652 119.914 -0.327 0.000 2.789 40 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 40 V C 0.415 176.562 176.094 0.088 0.000 1.073 40 V CA -0.238 62.007 62.300 -0.092 0.000 0.921 40 V CB 1.261 32.950 31.823 -0.224 0.000 1.009 40 V HN 1.668 nan 8.190 nan 0.000 0.426 41 G N 1.934 110.883 108.800 0.248 0.000 2.305 41 G HA2 0.486 4.446 3.960 -0.000 0.000 0.243 41 G HA3 0.486 4.446 3.960 -0.000 0.000 0.243 41 G C 0.579 175.575 174.900 0.161 0.000 1.288 41 G CA 0.187 45.404 45.100 0.194 0.000 0.901 41 G HN 1.944 nan 8.290 nan 0.000 0.516 42 A N 1.451 124.329 122.820 0.096 0.000 2.571 42 A HA 0.785 5.105 4.320 -0.000 0.000 0.274 42 A C 0.785 178.286 177.584 -0.138 0.000 1.196 42 A CA 0.793 52.888 52.037 0.097 0.000 0.957 42 A CB 0.148 19.187 19.000 0.065 0.000 1.150 42 A HN 1.866 nan 8.150 nan 0.000 0.539 43 A N 0.420 122.943 122.820 -0.495 0.000 2.606 43 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 43 A C -3.228 173.653 177.584 -1.170 0.000 1.082 43 A CA -1.509 50.008 52.037 -0.866 0.000 0.685 43 A CB 0.865 19.663 19.000 -0.337 0.000 1.284 43 A HN 0.022 nan 8.150 nan 0.000 0.408 44 P HA 0.140 nan 4.420 nan 0.000 0.265 44 P C -0.969 176.212 177.300 -0.199 0.000 1.187 44 P CA 0.739 63.546 63.100 -0.488 0.000 0.766 44 P CB 0.349 31.938 31.700 -0.185 0.000 0.820 45 H N 2.887 121.840 119.070 -0.195 0.000 2.974 45 H HA 0.233 4.789 4.556 -0.000 0.000 0.366 45 H C -2.093 173.151 175.328 -0.140 0.000 1.155 45 H CA -1.679 54.268 56.048 -0.168 0.000 1.186 45 H CB 2.062 31.717 29.762 -0.179 0.000 1.799 45 H HN 0.058 nan 8.280 nan 0.000 0.541 46 P HA -0.099 nan 4.420 nan 0.000 0.217 46 P C 0.776 178.181 177.300 0.175 0.000 1.151 46 P CA 1.530 64.478 63.100 -0.252 0.000 0.849 46 P CB -0.001 31.319 31.700 -0.634 0.000 0.787 47 F N -2.147 118.002 119.950 0.331 0.000 2.660 47 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 47 F C 0.758 176.530 175.800 -0.046 0.000 1.103 47 F CA -0.659 57.416 58.000 0.126 0.000 1.340 47 F CB 0.208 39.278 39.000 0.117 0.000 1.048 47 F HN -0.206 nan 8.300 nan 0.000 0.551 48 L N 0.336 121.631 121.223 0.120 0.000 2.313 48 L HA 0.254 4.594 4.340 -0.000 0.000 0.283 48 L C 1.220 178.142 176.870 0.087 0.000 1.013 48 L CA -0.477 54.338 54.840 -0.042 0.000 0.816 48 L CB 1.522 43.463 42.059 -0.196 0.000 1.236 48 L HN 0.158 nan 8.230 nan 0.000 0.419 49 H N 4.757 123.803 119.070 -0.040 0.000 2.482 49 H HA 0.131 4.687 4.556 -0.000 0.000 0.286 49 H C 0.055 175.366 175.328 -0.028 0.000 1.017 49 H CA 0.308 56.343 56.048 -0.022 0.000 1.322 49 H CB 0.639 30.375 29.762 -0.044 0.000 1.426 49 H HN 0.620 nan 8.280 nan 0.000 0.546 50 R N -0.812 119.658 120.500 -0.051 0.000 2.734 50 R HA 0.317 4.657 4.340 -0.000 0.000 0.271 50 R C -1.903 174.371 176.300 -0.043 0.000 1.021 50 R CA -0.941 55.055 56.100 -0.174 0.000 0.893 50 R CB 1.411 31.596 30.300 -0.192 0.000 1.244 50 R HN 0.061 nan 8.270 nan 0.000 0.464 51 Y N -2.287 117.971 120.300 -0.069 0.000 2.725 51 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 51 Y C -1.606 174.322 175.900 0.047 0.000 1.242 51 Y CA -1.724 56.354 58.100 -0.036 0.000 1.059 51 Y CB 0.512 38.931 38.460 -0.069 0.000 1.306 51 Y HN 0.571 nan 8.280 nan 0.000 0.454 52 Y N 2.906 123.283 120.300 0.130 0.000 2.537 52 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 52 Y C -0.434 175.511 175.900 0.075 0.000 1.066 52 Y CA -0.665 57.455 58.100 0.033 0.000 1.357 52 Y CB 0.623 39.077 38.460 -0.009 0.000 1.175 52 Y HN 0.674 nan 8.280 nan 0.000 0.525 53 Q N 7.318 127.074 119.800 -0.074 0.000 2.509 53 Q HA 0.251 4.591 4.340 -0.000 0.000 0.236 53 Q C 1.012 176.743 176.000 -0.449 0.000 1.073 53 Q CA -0.408 55.268 55.803 -0.212 0.000 0.867 53 Q CB 0.882 29.541 28.738 -0.133 0.000 1.181 53 Q HN 0.800 nan 8.270 nan 0.000 0.526 54 R N 0.831 120.839 120.500 -0.820 0.000 2.091 54 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 54 R C 1.585 177.589 176.300 -0.494 0.000 1.136 54 R CA 1.573 57.093 56.100 -0.967 0.000 0.959 54 R CB 0.099 29.509 30.300 -1.483 0.000 0.856 54 R HN 0.582 nan 8.270 nan 0.000 0.437 55 Q N 0.262 119.861 119.800 -0.335 0.000 2.368 55 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 55 Q C 1.534 177.480 176.000 -0.089 0.000 0.982 55 Q CA 0.888 56.596 55.803 -0.158 0.000 0.884 55 Q CB 0.050 28.721 28.738 -0.113 0.000 0.933 55 Q HN 0.421 nan 8.270 nan 0.000 0.460 56 L N -0.455 120.709 121.223 -0.099 0.000 2.607 56 L HA 0.149 4.489 4.340 -0.000 0.000 0.228 56 L C 0.682 177.553 176.870 0.002 0.000 1.123 56 L CA -0.247 54.568 54.840 -0.042 0.000 0.890 56 L CB 0.540 42.570 42.059 -0.049 0.000 1.103 56 L HN -0.116 nan 8.230 nan 0.000 0.468 57 S N -0.458 115.253 115.700 0.017 0.000 2.438 57 S HA 0.174 4.644 4.470 -0.000 0.000 0.316 57 S C 1.236 175.909 174.600 0.123 0.000 1.084 57 S CA -0.454 57.806 58.200 0.100 0.000 1.107 57 S CB 1.262 64.577 63.200 0.192 0.000 0.981 57 S HN 0.317 nan 8.310 nan 0.000 0.466 58 S N 3.084 118.842 115.700 0.096 0.000 2.447 58 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 58 S C 1.412 176.073 174.600 0.101 0.000 1.006 58 S CA 1.255 59.507 58.200 0.086 0.000 0.957 58 S CB -0.750 62.485 63.200 0.059 0.000 0.773 58 S HN 0.853 nan 8.310 nan 0.000 0.507 59 T N -2.319 112.310 114.554 0.126 0.000 3.069 59 T HA 0.230 4.580 4.350 -0.000 0.000 0.252 59 T C 0.214 175.003 174.700 0.148 0.000 1.053 59 T CA -0.648 61.520 62.100 0.114 0.000 0.964 59 T CB -0.718 68.209 68.868 0.098 0.000 1.005 59 T HN 0.434 nan 8.240 nan 0.000 0.532 60 Y N 3.158 123.508 120.300 0.084 0.000 2.610 60 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 60 Y C 0.110 176.051 175.900 0.068 0.000 1.201 60 Y CA -0.980 57.180 58.100 0.099 0.000 1.465 60 Y CB 0.394 38.895 38.460 0.068 0.000 1.283 60 Y HN 0.045 nan 8.280 nan 0.000 0.563 61 R N 5.009 125.068 120.500 -0.736 0.000 2.451 61 R HA 0.157 4.497 4.340 -0.000 0.000 0.307 61 R C -1.415 174.376 176.300 -0.848 0.000 0.965 61 R CA -0.989 54.732 56.100 -0.631 0.000 0.865 61 R CB 1.060 31.214 30.300 -0.244 0.000 1.174 61 R HN 0.669 nan 8.270 nan 0.000 0.455 62 D N 3.582 123.561 120.400 -0.702 0.000 2.343 62 D HA 0.056 4.696 4.640 -0.000 0.000 0.255 62 D C 0.637 176.870 176.300 -0.112 0.000 1.187 62 D CA -0.033 53.786 54.000 -0.301 0.000 0.875 62 D CB 1.184 41.956 40.800 -0.046 0.000 1.136 62 D HN 0.496 nan 8.370 nan 0.000 0.469 63 L N 3.565 124.771 121.223 -0.028 0.000 2.592 63 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 63 L C 1.100 177.986 176.870 0.026 0.000 1.127 63 L CA -0.148 54.694 54.840 0.003 0.000 0.884 63 L CB -0.078 41.999 42.059 0.031 0.000 1.065 63 L HN 0.476 nan 8.230 nan 0.000 0.457 64 R N 1.169 121.693 120.500 0.040 0.000 3.333 64 R HA -0.204 4.136 4.340 -0.000 0.000 0.256 64 R C -0.110 176.218 176.300 0.046 0.000 1.010 64 R CA 0.755 56.881 56.100 0.043 0.000 0.680 64 R CB -1.225 29.091 30.300 0.027 0.000 1.102 64 R HN 0.260 nan 8.270 nan 0.000 0.440 65 K N -0.538 119.899 120.400 0.061 0.000 2.543 65 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 65 K C -0.158 176.489 176.600 0.079 0.000 0.934 65 K CA -0.125 56.198 56.287 0.060 0.000 0.810 65 K CB 1.722 34.256 32.500 0.057 0.000 1.315 65 K HN 0.144 nan 8.250 nan 0.000 0.433 66 G N 1.173 110.014 108.800 0.069 0.000 2.528 66 G HA2 0.579 4.539 3.960 -0.000 0.000 0.289 66 G HA3 0.579 4.539 3.960 -0.000 0.000 0.289 66 G C -1.284 173.671 174.900 0.091 0.000 1.192 66 G CA -0.531 44.620 45.100 0.084 0.000 0.921 66 G HN 0.427 nan 8.290 nan 0.000 0.512 67 V N 0.127 120.109 119.914 0.113 0.000 2.851 67 V HA 0.669 4.789 4.120 -0.000 0.000 0.307 67 V C -2.142 173.964 176.094 0.019 0.000 1.129 67 V CA -0.929 61.415 62.300 0.074 0.000 0.932 67 V CB 1.903 33.805 31.823 0.132 0.000 1.024 67 V HN 0.845 nan 8.190 nan 0.000 0.426 68 Y N 5.578 125.725 120.300 -0.254 0.000 2.346 68 Y HA 0.758 5.308 4.550 -0.000 0.000 0.332 68 Y C -1.227 174.354 175.900 -0.532 0.000 0.985 68 Y CA -0.879 57.004 58.100 -0.362 0.000 1.112 68 Y CB 2.109 40.447 38.460 -0.202 0.000 1.170 68 Y HN 0.437 nan 8.280 nan 0.000 0.447 69 V N 9.773 128.898 119.914 -1.315 0.000 2.304 69 V HA 0.455 4.575 4.120 -0.000 0.000 0.278 69 V C -2.414 173.024 176.094 -1.094 0.000 1.018 69 V CA -1.464 60.096 62.300 -1.234 0.000 0.814 69 V CB 1.214 32.091 31.823 -1.576 0.000 1.021 69 V HN 0.653 nan 8.190 nan 0.000 0.440 70 P HA 0.691 nan 4.420 nan 0.000 0.289 70 P C -1.837 175.279 177.300 -0.307 0.000 1.293 70 P CA -0.545 62.107 63.100 -0.746 0.000 0.897 70 P CB 2.339 33.637 31.700 -0.670 0.000 1.166 71 Y N -3.541 116.668 120.300 -0.152 0.000 2.677 71 Y HA 0.350 4.899 4.550 -0.000 0.000 0.334 71 Y C 1.466 177.359 175.900 -0.013 0.000 1.196 71 Y CA -0.329 57.733 58.100 -0.063 0.000 1.059 71 Y CB -0.765 37.679 38.460 -0.027 0.000 1.315 71 Y HN 0.560 nan 8.280 nan 0.000 0.455 72 T N -1.521 113.175 114.554 0.236 0.000 1.913 72 T HA -0.439 3.911 4.350 -0.000 0.000 0.148 72 T C 0.613 175.374 174.700 0.102 0.000 1.823 72 T CA 2.285 64.479 62.100 0.157 0.000 0.907 72 T CB -0.917 68.060 68.868 0.182 0.000 0.790 72 T HN 0.885 nan 8.240 nan 0.000 0.414 73 Q N 2.554 122.456 119.800 0.169 0.000 2.508 73 Q HA 0.498 4.838 4.340 -0.000 0.000 0.247 73 Q C 0.139 176.169 176.000 0.051 0.000 1.047 73 Q CA 0.159 56.019 55.803 0.096 0.000 0.783 73 Q CB 0.434 29.247 28.738 0.124 0.000 1.172 73 Q HN 1.122 nan 8.270 nan 0.000 0.515 74 G N 2.261 110.961 108.800 -0.167 0.000 2.362 74 G HA2 0.038 3.998 3.960 -0.000 0.000 0.517 74 G HA3 0.038 3.998 3.960 -0.000 0.000 0.517 74 G C -1.608 172.779 174.900 -0.856 0.000 1.256 74 G CA -0.305 44.619 45.100 -0.294 0.000 1.027 74 G HN 0.687 nan 8.290 nan 0.000 0.491 75 K N -2.036 117.970 120.400 -0.656 0.000 3.238 75 K HA 0.671 4.991 4.320 -0.000 0.000 0.324 75 K C -1.272 175.213 176.600 -0.193 0.000 1.064 75 K CA -0.236 55.630 56.287 -0.702 0.000 0.782 75 K CB 0.002 32.145 32.500 -0.595 0.000 1.465 75 K HN 2.297 nan 8.250 nan 0.000 0.412 76 W N 0.305 121.393 121.300 -0.353 0.000 3.213 76 W HA 0.737 5.397 4.660 0.000 0.000 0.318 76 W C -1.609 174.810 176.519 -0.167 0.000 1.248 76 W CA -0.540 56.598 57.345 -0.346 0.000 1.187 76 W CB 1.417 30.392 29.460 -0.808 0.000 1.403 76 W HN 0.920 nan 8.180 nan 0.000 0.556 77 E N 1.803 122.217 120.200 0.355 0.000 2.408 77 E HA 0.841 5.191 4.350 -0.000 0.000 0.275 77 E C -0.691 176.163 176.600 0.422 0.000 0.935 77 E CA -0.945 55.633 56.400 0.296 0.000 0.775 77 E CB 2.643 32.490 29.700 0.246 0.000 1.277 77 E HN 0.773 nan 8.360 nan 0.000 0.455 78 G N 0.754 109.777 108.800 0.372 0.000 2.570 78 G HA2 0.400 4.359 3.960 -0.000 0.000 0.310 78 G HA3 0.400 4.359 3.960 -0.000 0.000 0.310 78 G C -1.600 173.431 174.900 0.219 0.000 1.266 78 G CA -0.805 44.469 45.100 0.290 0.000 0.825 78 G HN 0.481 nan 8.290 nan 0.000 0.483 79 E N 0.083 120.394 120.200 0.185 0.000 2.210 79 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 79 E C -0.553 176.158 176.600 0.184 0.000 0.883 79 E CA -0.594 55.902 56.400 0.160 0.000 0.761 79 E CB 2.640 32.418 29.700 0.130 0.000 1.156 79 E HN 0.301 nan 8.360 nan 0.000 0.412 80 L N 2.085 123.408 121.223 0.168 0.000 2.417 80 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 80 L C 0.714 177.682 176.870 0.164 0.000 1.158 80 L CA -0.028 54.910 54.840 0.164 0.000 0.819 80 L CB 0.709 42.848 42.059 0.133 0.000 1.112 80 L HN 0.726 nan 8.230 nan 0.000 0.458 81 G N 0.449 109.352 108.800 0.171 0.000 2.550 81 G HA2 0.572 4.532 3.960 -0.000 0.000 0.293 81 G HA3 0.572 4.532 3.960 -0.000 0.000 0.293 81 G C -1.230 173.743 174.900 0.121 0.000 1.402 81 G CA -0.103 45.070 45.100 0.123 0.000 0.784 81 G HN 0.609 nan 8.290 nan 0.000 0.482 82 T N -2.061 112.523 114.554 0.051 0.000 2.901 82 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 82 T C -1.464 173.315 174.700 0.131 0.000 1.084 82 T CA -0.604 61.554 62.100 0.096 0.000 1.008 82 T CB 2.937 71.836 68.868 0.050 0.000 1.170 82 T HN 0.712 nan 8.240 nan 0.000 0.509 83 D N -0.347 120.149 120.400 0.161 0.000 2.710 83 D HA 0.291 4.931 4.640 -0.000 0.000 0.276 83 D C -1.103 175.287 176.300 0.150 0.000 1.267 83 D CA -0.608 53.502 54.000 0.183 0.000 0.772 83 D CB 1.634 42.608 40.800 0.289 0.000 1.299 83 D HN 0.701 nan 8.370 nan 0.000 0.421 84 L N 0.914 122.216 121.223 0.132 0.000 2.380 84 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 84 L C -0.049 176.899 176.870 0.129 0.000 1.138 84 L CA -0.529 54.378 54.840 0.111 0.000 0.832 84 L CB 1.119 43.228 42.059 0.083 0.000 1.124 84 L HN 0.077 nan 8.230 nan 0.000 0.454 85 V N 1.900 121.905 119.914 0.152 0.000 2.789 85 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 85 V C -0.342 175.835 176.094 0.137 0.000 1.073 85 V CA -0.423 61.982 62.300 0.175 0.000 0.921 85 V CB 2.225 34.239 31.823 0.318 0.000 1.009 85 V HN 0.859 nan 8.190 nan 0.000 0.426 86 S N 3.168 118.916 115.700 0.081 0.000 2.618 86 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 86 S C -0.939 173.668 174.600 0.011 0.000 1.138 86 S CA -0.581 57.651 58.200 0.054 0.000 0.844 86 S CB 2.021 65.239 63.200 0.030 0.000 1.127 86 S HN 0.554 nan 8.310 nan 0.000 0.474 87 I N 2.462 123.037 120.570 0.008 0.000 2.495 87 I HA 0.271 4.441 4.170 -0.000 0.000 0.277 87 I C -2.093 174.005 176.117 -0.033 0.000 1.045 87 I CA -2.149 59.143 61.300 -0.013 0.000 1.135 87 I CB 1.744 39.744 38.000 -0.001 0.000 1.241 87 I HN 0.377 nan 8.210 nan 0.000 0.469 88 P HA -0.210 nan 4.420 nan 0.000 0.217 88 P C 0.435 177.516 177.300 -0.365 0.000 1.162 88 P CA 1.638 64.590 63.100 -0.247 0.000 0.901 88 P CB 0.029 31.540 31.700 -0.316 0.000 0.793 89 H N -0.847 118.246 119.070 0.039 0.000 2.483 89 H HA 0.546 5.102 4.556 -0.000 0.000 0.224 89 H C 0.961 176.322 175.328 0.055 0.000 1.690 89 H CA 0.129 56.204 56.048 0.046 0.000 1.217 89 H CB -0.323 29.464 29.762 0.041 0.000 1.619 89 H HN 0.150 nan 8.280 nan 0.000 0.528 90 G N 1.115 109.974 108.800 0.098 0.000 2.846 90 G HA2 0.267 4.227 3.960 -0.000 0.000 0.299 90 G HA3 0.267 4.227 3.960 -0.000 0.000 0.299 90 G C -2.778 172.182 174.900 0.100 0.000 1.242 90 G CA -1.069 44.096 45.100 0.108 0.000 0.800 90 G HN -0.010 nan 8.290 nan 0.000 0.538 91 P HA 0.097 nan 4.420 nan 0.000 0.269 91 P C -0.666 176.667 177.300 0.055 0.000 1.215 91 P CA -0.312 62.844 63.100 0.093 0.000 0.780 91 P CB 0.778 32.532 31.700 0.090 0.000 0.898 92 N N 1.514 120.243 118.700 0.048 0.000 3.178 92 N HA 0.179 4.919 4.740 -0.000 0.000 0.300 92 N C -0.484 175.041 175.510 0.025 0.000 1.242 92 N CA 0.006 53.074 53.050 0.029 0.000 1.192 92 N CB -0.707 37.796 38.487 0.026 0.000 1.463 92 N HN 0.218 nan 8.380 nan 0.000 0.539 93 V N -1.455 118.471 119.914 0.020 0.000 3.159 93 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 93 V C -0.147 175.954 176.094 0.012 0.000 1.190 93 V CA -0.726 61.580 62.300 0.009 0.000 1.037 93 V CB 1.952 33.769 31.823 -0.010 0.000 1.060 93 V HN 0.070 nan 8.190 nan 0.000 0.437 94 T N 2.079 116.637 114.554 0.005 0.000 2.881 94 T HA 0.755 5.105 4.350 -0.000 0.000 0.290 94 T C -0.549 174.150 174.700 -0.001 0.000 1.000 94 T CA -0.302 61.810 62.100 0.019 0.000 0.978 94 T CB 1.427 70.310 68.868 0.025 0.000 0.997 94 T HN 1.584 nan 8.240 nan 0.000 0.443 95 V N 1.324 121.242 119.914 0.007 0.000 2.914 95 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 95 V C -0.435 175.667 176.094 0.013 0.000 1.084 95 V CA -1.524 60.752 62.300 -0.040 0.000 0.963 95 V CB 1.998 33.724 31.823 -0.161 0.000 1.025 95 V HN 0.837 nan 8.190 nan 0.000 0.432 96 R N 2.183 122.680 120.500 -0.005 0.000 2.202 96 R HA 0.785 5.125 4.340 -0.000 0.000 0.334 96 R C -0.260 176.063 176.300 0.038 0.000 1.036 96 R CA 0.357 56.479 56.100 0.036 0.000 0.878 96 R CB 0.760 31.073 30.300 0.021 0.000 1.067 96 R HN 1.245 nan 8.270 nan 0.000 0.457 97 A N 3.993 126.885 122.820 0.120 0.000 2.430 97 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 97 A C -1.021 176.695 177.584 0.219 0.000 1.124 97 A CA -1.072 51.063 52.037 0.163 0.000 0.766 97 A CB 1.269 20.442 19.000 0.289 0.000 1.328 97 A HN 0.756 nan 8.150 nan 0.000 0.424 98 N N 0.352 119.183 118.700 0.219 0.000 2.513 98 N HA 0.406 5.146 4.740 -0.000 0.000 0.268 98 N C -0.937 174.731 175.510 0.262 0.000 1.180 98 N CA 0.587 53.759 53.050 0.204 0.000 0.948 98 N CB 0.647 39.240 38.487 0.176 0.000 1.083 98 N HN 0.504 nan 8.380 nan 0.000 0.455 99 I N 0.833 121.496 120.570 0.155 0.000 2.534 99 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 99 I C -0.373 175.770 176.117 0.042 0.000 1.077 99 I CA -1.007 60.284 61.300 -0.015 0.000 1.051 99 I CB 1.957 39.880 38.000 -0.128 0.000 1.234 99 I HN 0.370 nan 8.210 nan 0.000 0.425 100 A N 5.186 127.990 122.820 -0.027 0.000 2.316 100 A HA 0.739 5.059 4.320 -0.000 0.000 0.311 100 A C 0.315 177.891 177.584 -0.013 0.000 1.339 100 A CA -0.427 51.649 52.037 0.065 0.000 0.960 100 A CB 0.378 19.470 19.000 0.152 0.000 1.152 100 A HN 0.798 nan 8.150 nan 0.000 0.547 101 A N 3.978 126.867 122.820 0.114 0.000 2.410 101 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 101 A C 0.164 177.803 177.584 0.092 0.000 1.232 101 A CA -0.222 51.892 52.037 0.129 0.000 0.893 101 A CB -0.468 18.618 19.000 0.143 0.000 1.131 101 A HN 0.773 nan 8.150 nan 0.000 0.530 102 I N 3.748 124.340 120.570 0.037 0.000 2.494 102 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 102 I C 1.634 177.824 176.117 0.122 0.000 1.106 102 I CA 0.366 61.713 61.300 0.078 0.000 1.369 102 I CB 0.940 38.945 38.000 0.008 0.000 1.410 102 I HN 0.867 nan 8.210 nan 0.000 0.523 103 T N 1.315 115.949 114.554 0.133 0.000 3.015 103 T HA 0.265 4.615 4.350 -0.000 0.000 0.250 103 T C 0.529 175.291 174.700 0.103 0.000 1.057 103 T CA 0.027 62.175 62.100 0.081 0.000 1.066 103 T CB 0.312 69.215 68.868 0.058 0.000 0.959 103 T HN 0.544 nan 8.240 nan 0.000 0.488 104 E N 0.613 120.906 120.200 0.154 0.000 2.352 104 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 104 E C -1.500 175.214 176.600 0.190 0.000 0.930 104 E CA -0.702 55.792 56.400 0.156 0.000 0.765 104 E CB 2.446 32.209 29.700 0.104 0.000 1.219 104 E HN 0.405 nan 8.360 nan 0.000 0.434 105 S N 1.432 117.254 115.700 0.203 0.000 2.570 105 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 105 S C -1.669 173.045 174.600 0.190 0.000 1.149 105 S CA -1.019 57.288 58.200 0.178 0.000 0.837 105 S CB 2.119 65.408 63.200 0.149 0.000 1.124 105 S HN 0.430 nan 8.310 nan 0.000 0.465 106 D N 0.374 120.863 120.400 0.149 0.000 2.686 106 D HA 0.426 5.066 4.640 -0.000 0.000 0.249 106 D C -0.981 175.426 176.300 0.179 0.000 1.260 106 D CA -0.390 53.694 54.000 0.139 0.000 0.910 106 D CB 0.868 41.705 40.800 0.061 0.000 1.323 106 D HN 0.718 nan 8.370 nan 0.000 0.561 107 K N 2.387 122.928 120.400 0.234 0.000 3.096 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.266 107 K C -0.176 176.642 176.600 0.364 0.000 1.043 107 K CA 0.476 56.923 56.287 0.266 0.000 0.758 107 K CB -1.275 31.353 32.500 0.212 0.000 1.260 107 K HN 0.449 nan 8.250 nan 0.000 0.481 108 F N -0.026 120.006 119.950 0.136 0.000 2.536 108 F HA 0.290 4.817 4.527 -0.000 0.000 0.278 108 F C 0.438 176.184 175.800 -0.090 0.000 0.945 108 F CA -0.117 57.919 58.000 0.060 0.000 1.244 108 F CB 0.496 39.417 39.000 -0.132 0.000 1.118 108 F HN -0.029 nan 8.300 nan 0.000 0.725 109 F N 2.961 122.899 119.950 -0.019 0.000 2.472 109 F HA 0.284 4.811 4.527 0.000 0.000 0.364 109 F C 0.055 175.779 175.800 -0.127 0.000 1.090 109 F CA -0.348 57.444 58.000 -0.347 0.000 1.188 109 F CB 0.219 38.981 39.000 -0.398 0.000 1.105 109 F HN -0.231 nan 8.300 nan 0.000 0.536 110 I N 3.477 123.882 120.570 -0.276 0.000 2.395 110 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 110 I C 0.456 176.314 176.117 -0.432 0.000 1.023 110 I CA -0.361 60.786 61.300 -0.255 0.000 1.350 110 I CB 0.733 38.555 38.000 -0.297 0.000 1.409 110 I HN 0.600 nan 8.210 nan 0.000 0.507 111 N N 4.828 123.040 118.700 -0.813 0.000 2.414 111 N HA 0.049 4.789 4.740 -0.000 0.000 0.268 111 N C 1.091 176.285 175.510 -0.527 0.000 1.286 111 N CA 0.883 53.257 53.050 -1.126 0.000 0.896 111 N CB 0.342 37.913 38.487 -1.527 0.000 1.093 111 N HN 0.981 nan 8.380 nan 0.000 0.480 112 G N 1.724 110.295 108.800 -0.382 0.000 2.179 112 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 112 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 112 G C 1.005 175.756 174.900 -0.249 0.000 0.977 112 G CA 0.661 45.605 45.100 -0.260 0.000 0.641 112 G HN 0.775 nan 8.290 nan 0.000 0.533 113 S N 0.291 115.780 115.700 -0.353 0.000 2.419 113 S HA -0.083 4.387 4.470 -0.000 0.000 0.233 113 S C 1.500 175.898 174.600 -0.336 0.000 1.016 113 S CA 1.512 59.491 58.200 -0.369 0.000 0.974 113 S CB -0.303 62.458 63.200 -0.731 0.000 0.786 113 S HN 1.767 nan 8.310 nan 0.000 0.492 114 N N -0.126 118.332 118.700 -0.403 0.000 2.965 114 N HA -0.123 4.617 4.740 -0.000 0.000 0.232 114 N C -0.286 174.913 175.510 -0.518 0.000 0.913 114 N CA 1.595 54.417 53.050 -0.381 0.000 0.981 114 N CB -1.859 36.477 38.487 -0.252 0.000 1.077 114 N HN 0.882 nan 8.380 nan 0.000 0.589 115 W N -0.133 120.908 121.300 -0.430 0.000 2.578 115 W HA 0.667 5.327 4.660 0.000 0.000 0.346 115 W C 0.200 176.631 176.519 -0.146 0.000 1.075 115 W CA -0.570 56.544 57.345 -0.386 0.000 1.233 115 W CB 0.442 29.734 29.460 -0.280 0.000 1.358 115 W HN -0.010 nan 8.180 nan 0.000 0.574 116 E N 1.053 121.415 120.200 0.270 0.000 2.583 116 E HA 0.370 4.720 4.350 -0.000 0.000 0.213 116 E C 0.504 177.341 176.600 0.394 0.000 0.989 116 E CA -0.056 56.451 56.400 0.179 0.000 0.991 116 E CB 1.297 31.006 29.700 0.015 0.000 1.040 116 E HN 0.637 nan 8.360 nan 0.000 0.481 117 G N 0.368 109.478 108.800 0.517 0.000 2.550 117 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 117 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 117 G C -1.894 173.087 174.900 0.135 0.000 1.402 117 G CA -0.758 44.547 45.100 0.341 0.000 0.784 117 G HN 0.074 nan 8.290 nan 0.000 0.482 118 I N -0.208 120.393 120.570 0.052 0.000 2.545 118 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 118 I C -1.463 174.692 176.117 0.064 0.000 1.040 118 I CA -1.280 59.973 61.300 -0.079 0.000 1.068 118 I CB 1.965 39.932 38.000 -0.055 0.000 1.251 118 I HN 0.453 nan 8.210 nan 0.000 0.424 119 L N 7.992 129.180 121.223 -0.059 0.000 2.313 119 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 119 L C 0.073 176.877 176.870 -0.111 0.000 1.028 119 L CA -0.094 54.677 54.840 -0.115 0.000 0.871 119 L CB 0.785 42.644 42.059 -0.335 0.000 1.242 119 L HN 0.644 nan 8.230 nan 0.000 0.434 120 G N 4.980 113.776 108.800 -0.007 0.000 2.372 120 G HA2 0.339 4.299 3.960 -0.000 0.000 0.286 120 G HA3 0.339 4.299 3.960 -0.000 0.000 0.286 120 G C 0.513 175.390 174.900 -0.039 0.000 1.153 120 G CA -0.368 44.728 45.100 -0.006 0.000 0.985 120 G HN 0.732 nan 8.290 nan 0.000 0.429 121 L N 1.974 123.137 121.223 -0.100 0.000 2.607 121 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 121 L C 1.934 178.774 176.870 -0.049 0.000 1.123 121 L CA -0.119 54.635 54.840 -0.144 0.000 0.890 121 L CB -0.102 41.695 42.059 -0.437 0.000 1.103 121 L HN 0.584 nan 8.230 nan 0.000 0.468 122 A N -0.778 121.990 122.820 -0.087 0.000 2.260 122 A HA 0.371 4.691 4.320 -0.000 0.000 0.278 122 A C -0.613 176.741 177.584 -0.384 0.000 1.269 122 A CA -0.168 51.639 52.037 -0.384 0.000 0.824 122 A CB -0.001 18.844 19.000 -0.259 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.499 118.680 120.300 -0.201 0.000 2.300 123 Y HA 0.405 4.955 4.550 0.000 0.000 0.328 123 Y C 1.688 177.570 175.900 -0.031 0.000 1.270 123 Y CA 0.215 58.270 58.100 -0.074 0.000 1.352 123 Y CB 0.663 39.088 38.460 -0.059 0.000 1.286 123 Y HN 0.680 nan 8.280 nan 0.000 0.536 124 A N 0.865 123.802 122.820 0.194 0.000 1.948 124 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 124 A C 2.014 179.653 177.584 0.091 0.000 1.177 124 A CA 2.068 54.176 52.037 0.118 0.000 0.636 124 A CB -0.787 18.279 19.000 0.110 0.000 0.815 124 A HN 0.908 nan 8.150 nan 0.000 0.449 125 E N 0.668 120.932 120.200 0.107 0.000 2.169 125 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 125 E C 1.484 178.129 176.600 0.074 0.000 1.016 125 E CA 1.927 58.378 56.400 0.085 0.000 0.817 125 E CB -0.481 29.287 29.700 0.113 0.000 0.736 125 E HN 0.835 nan 8.360 nan 0.000 0.462 126 I N -2.836 117.752 120.570 0.030 0.000 3.904 126 I HA 0.478 4.648 4.170 -0.000 0.000 0.333 126 I C 0.558 176.659 176.117 -0.026 0.000 1.361 126 I CA -0.331 60.940 61.300 -0.049 0.000 1.116 126 I CB 0.129 37.938 38.000 -0.318 0.000 1.028 126 I HN 0.041 nan 8.210 nan 0.000 0.398 127 A N 2.049 124.882 122.820 0.021 0.000 2.407 127 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 127 A C 0.119 177.729 177.584 0.045 0.000 1.082 127 A CA -0.321 51.745 52.037 0.050 0.000 0.785 127 A CB 0.418 19.463 19.000 0.076 0.000 1.020 127 A HN 0.360 nan 8.150 nan 0.000 0.489 128 R N 1.597 122.129 120.500 0.053 0.000 2.604 128 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 128 R C -2.239 174.097 176.300 0.059 0.000 0.970 128 R CA -2.088 54.025 56.100 0.021 0.000 0.946 128 R CB 0.757 31.022 30.300 -0.059 0.000 1.127 128 R HN 0.411 nan 8.270 nan 0.000 0.473 129 P HA -0.123 nan 4.420 nan 0.000 0.218 129 P C -0.553 176.764 177.300 0.028 0.000 1.149 129 P CA 1.292 64.408 63.100 0.027 0.000 0.817 129 P CB 0.340 32.063 31.700 0.038 0.000 0.785 130 D N -3.712 116.711 120.400 0.038 0.000 2.768 130 D HA 0.083 4.723 4.640 -0.000 0.000 0.327 130 D C -0.321 176.005 176.300 0.044 0.000 1.302 130 D CA -0.713 53.309 54.000 0.036 0.000 0.897 130 D CB -0.330 40.489 40.800 0.031 0.000 1.420 130 D HN -0.233 nan 8.370 nan 0.000 0.494 131 D N -0.653 119.771 120.400 0.041 0.000 2.358 131 D HA -0.095 4.544 4.640 -0.000 0.000 0.241 131 D C 1.092 177.421 176.300 0.047 0.000 1.094 131 D CA 0.575 54.602 54.000 0.047 0.000 0.907 131 D CB -0.114 40.710 40.800 0.040 0.000 0.893 131 D HN 0.238 nan 8.370 nan 0.000 0.528 132 S N -0.560 115.167 115.700 0.044 0.000 2.501 132 S HA -0.002 4.468 4.470 -0.000 0.000 0.220 132 S C 0.765 175.396 174.600 0.052 0.000 0.997 132 S CA -0.590 57.635 58.200 0.042 0.000 0.919 132 S CB -0.362 62.859 63.200 0.035 0.000 0.778 132 S HN 0.201 nan 8.310 nan 0.000 0.523 133 L N 3.652 124.914 121.223 0.064 0.000 2.385 133 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 133 L C 0.141 177.063 176.870 0.087 0.000 1.125 133 L CA -0.063 54.825 54.840 0.080 0.000 0.890 133 L CB -0.099 42.019 42.059 0.098 0.000 1.251 133 L HN 0.301 nan 8.230 nan 0.000 0.445 134 E N 6.460 126.705 120.200 0.075 0.000 2.493 134 E HA 0.064 4.414 4.350 -0.000 0.000 0.255 134 E C -2.153 174.503 176.600 0.093 0.000 0.999 134 E CA -1.303 55.139 56.400 0.071 0.000 0.934 134 E CB 0.559 30.285 29.700 0.043 0.000 0.940 134 E HN 0.424 nan 8.360 nan 0.000 0.473 135 P HA -0.023 nan 4.420 nan 0.000 0.272 135 P C -0.056 177.313 177.300 0.115 0.000 1.230 135 P CA -0.228 62.950 63.100 0.131 0.000 0.788 135 P CB 0.383 32.148 31.700 0.109 0.000 0.949 136 F N 1.665 121.625 119.950 0.016 0.000 2.065 136 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 136 F C 2.011 177.766 175.800 -0.075 0.000 1.112 136 F CA 1.611 59.568 58.000 -0.072 0.000 1.212 136 F CB -0.757 38.091 39.000 -0.253 0.000 0.975 136 F HN 0.204 nan 8.300 nan 0.000 0.476 137 F N 1.333 121.223 119.950 -0.101 0.000 2.161 137 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 137 F C 2.404 178.101 175.800 -0.172 0.000 1.089 137 F CA 2.146 60.048 58.000 -0.162 0.000 1.282 137 F CB -0.601 38.371 39.000 -0.046 0.000 1.010 137 F HN 0.061 nan 8.300 nan 0.000 0.485 138 D N -0.866 119.548 120.400 0.024 0.000 2.117 138 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 138 D C 2.344 178.558 176.300 -0.143 0.000 0.987 138 D CA 1.632 55.633 54.000 0.001 0.000 0.829 138 D CB -0.137 40.699 40.800 0.060 0.000 0.961 138 D HN 0.265 nan 8.370 nan 0.000 0.460 139 S N 1.044 116.607 115.700 -0.230 0.000 2.368 139 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 139 S C 1.966 176.334 174.600 -0.387 0.000 1.030 139 S CA 0.370 58.406 58.200 -0.273 0.000 0.999 139 S CB -0.283 62.745 63.200 -0.288 0.000 0.844 139 S HN 0.155 nan 8.310 nan 0.000 0.459 140 L N 1.988 122.832 121.223 -0.631 0.000 2.012 140 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 140 L C 2.170 178.773 176.870 -0.445 0.000 1.073 140 L CA 1.650 56.104 54.840 -0.643 0.000 0.748 140 L CB -0.657 40.847 42.059 -0.924 0.000 0.891 140 L HN 0.135 nan 8.230 nan 0.000 0.431 141 V N -0.450 119.218 119.914 -0.411 0.000 2.358 141 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 141 V C 2.594 178.588 176.094 -0.166 0.000 1.047 141 V CA 1.944 64.104 62.300 -0.234 0.000 1.035 141 V CB -0.628 31.132 31.823 -0.105 0.000 0.658 141 V HN 0.443 nan 8.190 nan 0.000 0.452 142 K N -0.199 120.109 120.400 -0.152 0.000 2.057 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 142 K C 2.131 178.641 176.600 -0.149 0.000 1.049 142 K CA 1.583 57.800 56.287 -0.118 0.000 0.931 142 K CB -0.154 32.291 32.500 -0.091 0.000 0.714 142 K HN 0.532 nan 8.250 nan 0.000 0.440 143 Q N 0.012 119.704 119.800 -0.179 0.000 2.424 143 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 143 Q C 0.607 176.481 176.000 -0.209 0.000 0.933 143 Q CA 0.669 56.369 55.803 -0.172 0.000 0.929 143 Q CB 0.654 29.300 28.738 -0.153 0.000 1.037 143 Q HN 0.336 nan 8.270 nan 0.000 0.511 144 T N -4.274 110.131 114.554 -0.250 0.000 2.716 144 T HA 0.283 4.633 4.350 -0.000 0.000 0.286 144 T C -0.193 174.290 174.700 -0.361 0.000 1.052 144 T CA -0.812 61.121 62.100 -0.277 0.000 1.024 144 T CB 0.864 69.638 68.868 -0.156 0.000 1.349 144 T HN 0.050 nan 8.240 nan 0.000 0.525 145 H N -0.918 118.137 119.070 -0.025 0.000 2.519 145 H HA 0.502 5.058 4.556 -0.000 0.000 0.289 145 H C 0.119 175.455 175.328 0.012 0.000 1.040 145 H CA -0.287 55.759 56.048 -0.003 0.000 1.165 145 H CB -0.004 29.764 29.762 0.009 0.000 1.462 145 H HN 0.248 nan 8.280 nan 0.000 0.555 146 V N 3.142 123.078 119.914 0.037 0.000 2.521 146 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 146 V C -1.773 174.362 176.094 0.068 0.000 1.034 146 V CA -1.573 60.756 62.300 0.049 0.000 1.045 146 V CB 0.709 32.505 31.823 -0.045 0.000 0.974 146 V HN 0.226 nan 8.190 nan 0.000 0.480 147 P HA 0.008 nan 4.420 nan 0.000 0.266 147 P C 0.002 177.432 177.300 0.216 0.000 1.195 147 P CA -0.107 63.086 63.100 0.155 0.000 0.768 147 P CB 0.271 32.071 31.700 0.166 0.000 0.838 148 N N 3.245 122.078 118.700 0.220 0.000 3.027 148 N HA 0.154 4.894 4.740 -0.000 0.000 0.309 148 N C -0.823 174.879 175.510 0.321 0.000 1.222 148 N CA 0.360 53.618 53.050 0.346 0.000 1.187 148 N CB -1.202 37.431 38.487 0.244 0.000 1.458 148 N HN 0.353 nan 8.380 nan 0.000 0.535 149 L N 1.295 122.750 121.223 0.387 0.000 2.672 149 L HA 0.557 4.897 4.340 -0.000 0.000 0.256 149 L C -1.925 175.068 176.870 0.206 0.000 0.946 149 L CA -0.916 54.003 54.840 0.131 0.000 0.889 149 L CB 0.973 43.058 42.059 0.043 0.000 1.441 149 L HN 0.113 nan 8.230 nan 0.000 0.418 150 F N 1.210 121.090 119.950 -0.117 0.000 2.645 150 F HA 0.908 5.435 4.527 0.000 0.000 0.310 150 F C -1.038 174.689 175.800 -0.122 0.000 1.102 150 F CA -0.384 57.546 58.000 -0.117 0.000 0.952 150 F CB 1.697 40.573 39.000 -0.208 0.000 1.326 150 F HN 0.517 nan 8.300 nan 0.000 0.456 151 S N 2.102 117.830 115.700 0.045 0.000 2.570 151 S HA 0.874 5.344 4.470 -0.000 0.000 0.286 151 S C -1.537 173.129 174.600 0.109 0.000 1.099 151 S CA -0.848 57.272 58.200 -0.134 0.000 0.913 151 S CB 1.997 64.963 63.200 -0.390 0.000 1.085 151 S HN 0.869 nan 8.310 nan 0.000 0.480 152 L N 1.595 122.850 121.223 0.054 0.000 2.385 152 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 152 L C -0.566 176.410 176.870 0.177 0.000 0.990 152 L CA -0.378 54.545 54.840 0.138 0.000 0.821 152 L CB 2.144 44.286 42.059 0.138 0.000 1.279 152 L HN 0.788 nan 8.230 nan 0.000 0.412 153 Q N 4.804 124.703 119.800 0.165 0.000 2.401 153 Q HA 0.472 4.812 4.340 -0.000 0.000 0.260 153 Q C -1.645 174.298 176.000 -0.096 0.000 1.034 153 Q CA -0.542 55.326 55.803 0.109 0.000 0.737 153 Q CB 1.301 30.074 28.738 0.058 0.000 1.227 153 Q HN 0.614 nan 8.270 nan 0.000 0.488 154 L N 3.248 124.342 121.223 -0.215 0.000 2.276 154 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 154 L C -0.567 176.091 176.870 -0.353 0.000 1.061 154 L CA -0.802 53.689 54.840 -0.582 0.000 0.807 154 L CB 1.168 42.736 42.059 -0.819 0.000 1.177 154 L HN 0.662 nan 8.230 nan 0.000 0.429 155 c N 3.200 121.651 118.600 -0.249 0.000 2.264 155 c HA 0.529 5.099 4.570 -0.000 0.000 0.322 155 c C 1.032 175.168 174.090 0.076 0.000 1.210 155 c CA -0.929 55.370 56.329 -0.049 0.000 1.539 155 c CB 0.170 42.664 42.510 -0.027 0.000 2.167 155 c HN 0.931 nan 8.230 nan 0.000 0.463 156 G N 1.640 110.470 108.800 0.050 0.000 2.476 156 G HA2 0.477 4.437 3.960 -0.000 0.000 0.269 156 G HA3 0.477 4.437 3.960 -0.000 0.000 0.269 156 G C 0.721 175.563 174.900 -0.097 0.000 1.195 156 G CA 0.189 45.316 45.100 0.045 0.000 0.843 156 G HN 0.938 nan 8.290 nan 0.000 0.545 157 A N 0.253 122.931 122.820 -0.238 0.000 2.081 157 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 157 A C 2.090 179.374 177.584 -0.501 0.000 1.158 157 A CA 1.428 53.148 52.037 -0.527 0.000 0.724 157 A CB -0.394 17.993 19.000 -1.022 0.000 0.826 157 A HN 2.302 nan 8.150 nan 0.000 0.463 158 G N -1.905 106.751 108.800 -0.239 0.000 2.179 158 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 158 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 158 G C 0.096 175.133 174.900 0.229 0.000 0.977 158 G CA 0.577 45.693 45.100 0.026 0.000 0.641 158 G HN 1.496 nan 8.290 nan 0.000 0.533 159 F N -1.893 118.109 119.950 0.087 0.000 2.693 159 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 159 F C -2.667 173.137 175.800 0.007 0.000 1.129 159 F CA -2.655 55.374 58.000 0.047 0.000 0.948 159 F CB 0.546 39.570 39.000 0.041 0.000 1.315 159 F HN -0.015 nan 8.300 nan 0.000 0.447 160 P HA 0.301 nan 4.420 nan 0.000 0.271 160 P C -1.164 176.223 177.300 0.145 0.000 1.216 160 P CA -0.004 63.146 63.100 0.082 0.000 0.776 160 P CB 1.470 33.196 31.700 0.044 0.000 0.881 161 L N 3.272 124.519 121.223 0.040 0.000 2.333 161 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 161 L C 1.228 178.115 176.870 0.028 0.000 1.004 161 L CA -0.965 53.906 54.840 0.051 0.000 0.820 161 L CB 1.223 43.269 42.059 -0.023 0.000 1.247 161 L HN 0.421 nan 8.230 nan 0.000 0.416 162 N N 1.739 120.462 118.700 0.040 0.000 2.294 162 N HA -0.031 4.709 4.740 -0.000 0.000 0.248 162 N C 0.509 176.020 175.510 0.001 0.000 1.300 162 N CA -0.535 52.524 53.050 0.013 0.000 0.925 162 N CB 0.811 39.307 38.487 0.015 0.000 1.188 162 N HN 0.554 nan 8.380 nan 0.000 0.512 163 Q N 0.363 120.156 119.800 -0.012 0.000 2.096 163 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 163 Q C 2.085 178.079 176.000 -0.010 0.000 0.982 163 Q CA 1.794 57.584 55.803 -0.020 0.000 0.850 163 Q CB -0.715 28.002 28.738 -0.035 0.000 0.901 163 Q HN 0.725 nan 8.270 nan 0.000 0.422 164 S N -0.654 115.044 115.700 -0.004 0.000 2.382 164 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 164 S C 1.642 176.248 174.600 0.011 0.000 1.027 164 S CA 1.420 59.621 58.200 0.001 0.000 0.991 164 S CB -0.149 63.052 63.200 0.002 0.000 0.823 164 S HN 0.523 nan 8.310 nan 0.000 0.469 165 E N 0.066 120.278 120.200 0.019 0.000 2.072 165 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 165 E C 2.040 178.647 176.600 0.012 0.000 0.982 165 E CA 1.215 57.633 56.400 0.029 0.000 0.803 165 E CB -0.094 29.643 29.700 0.061 0.000 0.755 165 E HN 0.372 nan 8.360 nan 0.000 0.453 166 V N 1.329 121.245 119.914 0.003 0.000 2.720 166 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 166 V C 1.961 178.065 176.094 0.016 0.000 1.082 166 V CA 1.311 63.606 62.300 -0.009 0.000 1.101 166 V CB -0.370 31.447 31.823 -0.010 0.000 0.693 166 V HN 0.241 nan 8.190 nan 0.000 0.479 167 L N -0.262 120.978 121.223 0.027 0.000 2.269 167 L HA 0.224 4.564 4.340 -0.000 0.000 0.200 167 L C 2.504 179.392 176.870 0.029 0.000 1.069 167 L CA 1.041 55.911 54.840 0.050 0.000 0.804 167 L CB -0.639 41.443 42.059 0.037 0.000 0.987 167 L HN 0.229 nan 8.230 nan 0.000 0.468 168 A N -0.053 122.777 122.820 0.017 0.000 2.209 168 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 168 A C 1.251 178.837 177.584 0.004 0.000 1.158 168 A CA 0.839 52.883 52.037 0.011 0.000 0.742 168 A CB -0.532 18.476 19.000 0.012 0.000 0.790 168 A HN 0.469 nan 8.150 nan 0.000 0.472 169 S N -1.713 113.985 115.700 -0.002 0.000 2.718 169 S HA 0.640 5.110 4.470 -0.000 0.000 0.300 169 S C -0.517 174.064 174.600 -0.030 0.000 1.117 169 S CA -0.714 57.480 58.200 -0.010 0.000 1.002 169 S CB 1.586 64.783 63.200 -0.004 0.000 1.092 169 S HN 0.147 nan 8.310 nan 0.000 0.542 170 V N 1.617 121.513 119.914 -0.030 0.000 2.350 170 V HA 0.535 4.655 4.120 -0.000 0.000 0.276 170 V C 1.197 177.279 176.094 -0.019 0.000 1.028 170 V CA -0.028 62.248 62.300 -0.039 0.000 0.860 170 V CB 0.825 32.626 31.823 -0.038 0.000 0.990 170 V HN 1.177 nan 8.190 nan 0.000 0.453 171 G N 3.160 111.956 108.800 -0.008 0.000 3.141 171 G HA2 0.538 4.498 3.960 -0.000 0.000 0.218 171 G HA3 0.538 4.498 3.960 -0.000 0.000 0.218 171 G C 0.598 175.559 174.900 0.102 0.000 1.170 171 G CA 0.592 45.763 45.100 0.118 0.000 0.769 171 G HN 1.276 nan 8.290 nan 0.000 0.546 172 G N -1.035 107.764 108.800 -0.001 0.000 2.293 172 G HA2 0.338 4.298 3.960 -0.000 0.000 0.282 172 G HA3 0.338 4.298 3.960 -0.000 0.000 0.282 172 G C -1.001 173.876 174.900 -0.037 0.000 1.299 172 G CA -0.189 44.882 45.100 -0.049 0.000 1.018 172 G HN 0.754 nan 8.290 nan 0.000 0.478 173 S N -0.530 115.154 115.700 -0.028 0.000 2.540 173 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 173 S C -0.462 174.163 174.600 0.042 0.000 1.123 173 S CA -0.395 57.811 58.200 0.009 0.000 0.907 173 S CB 1.798 65.010 63.200 0.019 0.000 1.081 173 S HN 0.978 nan 8.310 nan 0.000 0.476 174 M N 4.240 123.867 119.600 0.045 0.000 2.023 174 M HA 0.469 4.949 4.480 -0.000 0.000 0.325 174 M C -1.720 174.629 176.300 0.081 0.000 0.963 174 M CA -0.679 54.658 55.300 0.061 0.000 0.928 174 M CB 0.161 32.761 32.600 0.000 0.000 1.429 174 M HN 0.456 nan 8.290 nan 0.000 0.404 175 I N 6.447 127.076 120.570 0.098 0.000 2.322 175 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 175 I C -0.155 175.981 176.117 0.031 0.000 1.060 175 I CA -0.291 61.020 61.300 0.019 0.000 1.309 175 I CB 0.318 38.276 38.000 -0.070 0.000 1.415 175 I HN 0.719 nan 8.210 nan 0.000 0.492 176 I N 5.616 126.227 120.570 0.068 0.000 2.301 176 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 176 I C 1.137 177.331 176.117 0.129 0.000 1.046 176 I CA 0.184 61.591 61.300 0.179 0.000 1.282 176 I CB 1.003 39.113 38.000 0.183 0.000 1.409 176 I HN 0.864 nan 8.210 nan 0.000 0.484 177 G N 3.858 112.771 108.800 0.189 0.000 2.176 177 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.232 177 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.232 177 G C 0.202 175.107 174.900 0.009 0.000 0.986 177 G CA -0.284 44.913 45.100 0.161 0.000 0.643 177 G HN 1.133 nan 8.290 nan 0.000 0.522 178 G N -1.226 107.391 108.800 -0.306 0.000 2.489 178 G HA2 0.610 4.570 3.960 -0.000 0.000 0.305 178 G HA3 0.610 4.570 3.960 -0.000 0.000 0.305 178 G C -1.595 173.044 174.900 -0.436 0.000 1.311 178 G CA -0.450 44.368 45.100 -0.470 0.000 0.813 178 G HN 0.746 nan 8.290 nan 0.000 0.480 179 I N 1.102 121.553 120.570 -0.199 0.000 2.436 179 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 179 I C -1.275 174.966 176.117 0.206 0.000 1.010 179 I CA -0.628 60.694 61.300 0.037 0.000 1.098 179 I CB 2.175 40.202 38.000 0.044 0.000 1.266 179 I HN 0.345 nan 8.210 nan 0.000 0.434 180 D N 5.334 125.877 120.400 0.238 0.000 2.392 180 D HA 0.195 4.835 4.640 -0.000 0.000 0.228 180 D C 0.764 177.126 176.300 0.103 0.000 1.074 180 D CA -0.341 53.812 54.000 0.254 0.000 0.838 180 D CB 0.901 41.815 40.800 0.190 0.000 1.067 180 D HN 0.489 nan 8.370 nan 0.000 0.511 181 H N 1.041 120.198 119.070 0.145 0.000 2.518 181 H HA -0.114 4.441 4.556 -0.000 0.000 0.292 181 H C 2.050 177.194 175.328 -0.307 0.000 1.068 181 H CA 1.522 57.509 56.048 -0.102 0.000 1.275 181 H CB 0.234 29.938 29.762 -0.096 0.000 1.375 181 H HN 0.341 nan 8.280 nan 0.000 0.563 182 S N -0.042 115.614 115.700 -0.073 0.000 2.561 182 S HA -0.014 4.456 4.470 -0.000 0.000 0.225 182 S C 1.591 176.083 174.600 -0.181 0.000 0.977 182 S CA 0.365 58.494 58.200 -0.117 0.000 0.926 182 S CB -0.225 62.945 63.200 -0.051 0.000 0.769 182 S HN 0.389 nan 8.310 nan 0.000 0.533 183 L N 0.393 121.451 121.223 -0.275 0.000 2.591 183 L HA 0.329 4.669 4.340 -0.000 0.000 0.228 183 L C 0.339 177.072 176.870 -0.228 0.000 1.133 183 L CA -0.228 54.390 54.840 -0.371 0.000 0.880 183 L CB -0.397 41.185 42.059 -0.795 0.000 1.033 183 L HN 0.590 nan 8.230 nan 0.000 0.450 184 Y N -2.521 117.628 120.300 -0.252 0.000 2.670 184 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 184 Y C -0.474 175.420 175.900 -0.009 0.000 1.185 184 Y CA -1.535 56.519 58.100 -0.077 0.000 1.053 184 Y CB 0.920 39.402 38.460 0.037 0.000 1.298 184 Y HN -0.104 nan 8.280 nan 0.000 0.459 185 T N -0.983 113.662 114.554 0.151 0.000 2.916 185 T HA 0.801 5.150 4.350 -0.000 0.000 0.292 185 T C 0.333 175.155 174.700 0.203 0.000 1.055 185 T CA -0.296 61.836 62.100 0.053 0.000 1.009 185 T CB 1.121 70.014 68.868 0.040 0.000 1.118 185 T HN 2.372 nan 8.240 nan 0.000 0.497 186 G N 1.418 110.300 108.800 0.137 0.000 2.645 186 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.239 186 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.239 186 G C -0.177 174.873 174.900 0.251 0.000 1.331 186 G CA -0.268 44.937 45.100 0.174 0.000 0.890 186 G HN 1.227 nan 8.290 nan 0.000 0.572 187 S N -0.844 114.982 115.700 0.209 0.000 2.672 187 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 187 S C 0.348 174.961 174.600 0.022 0.000 1.207 187 S CA -0.516 57.748 58.200 0.106 0.000 1.002 187 S CB 1.438 64.612 63.200 -0.043 0.000 0.998 187 S HN 0.644 nan 8.310 nan 0.000 0.542 188 L N 1.702 122.802 121.223 -0.204 0.000 2.275 188 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 188 L C -1.341 175.164 176.870 -0.609 0.000 1.046 188 L CA -0.321 54.260 54.840 -0.431 0.000 0.805 188 L CB 0.742 42.461 42.059 -0.566 0.000 1.193 188 L HN 0.655 nan 8.230 nan 0.000 0.426 189 W N 2.889 123.782 121.300 -0.678 0.000 2.587 189 W HA 0.451 5.111 4.660 -0.000 0.000 0.324 189 W C -0.772 175.149 176.519 -0.996 0.000 1.040 189 W CA -0.254 56.544 57.345 -0.912 0.000 1.222 189 W CB 1.173 29.703 29.460 -1.550 0.000 1.381 189 W HN 0.212 nan 8.180 nan 0.000 0.483 190 Y N 1.485 121.603 120.300 -0.303 0.000 2.387 190 Y HA 0.540 5.090 4.550 -0.000 0.000 0.336 190 Y C 0.597 176.661 175.900 0.274 0.000 1.067 190 Y CA -0.804 57.276 58.100 -0.033 0.000 1.114 190 Y CB 2.046 40.464 38.460 -0.068 0.000 1.208 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 4.481 119.356 114.554 0.535 0.000 2.856 191 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 191 T C -2.852 172.023 174.700 0.292 0.000 1.008 191 T CA -2.655 59.724 62.100 0.466 0.000 0.997 191 T CB 1.036 70.135 68.868 0.385 0.000 0.992 191 T HN 0.248 nan 8.240 nan 0.000 0.454 192 P HA 0.262 nan 4.420 nan 0.000 0.269 192 P C -0.550 176.853 177.300 0.171 0.000 1.209 192 P CA -0.165 63.034 63.100 0.165 0.000 0.776 192 P CB 0.338 32.117 31.700 0.131 0.000 0.876 193 I N 3.378 124.048 120.570 0.167 0.000 2.322 193 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 193 I C 1.950 178.165 176.117 0.162 0.000 1.060 193 I CA -0.107 61.315 61.300 0.204 0.000 1.309 193 I CB 0.615 38.763 38.000 0.246 0.000 1.415 193 I HN 0.429 nan 8.210 nan 0.000 0.492 194 R N 5.365 125.974 120.500 0.182 0.000 2.073 194 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 194 R C 0.745 177.118 176.300 0.122 0.000 1.134 194 R CA 1.355 57.547 56.100 0.153 0.000 0.952 194 R CB 0.318 30.728 30.300 0.185 0.000 0.850 194 R HN 0.530 nan 8.270 nan 0.000 0.433 195 R N 0.279 120.887 120.500 0.180 0.000 2.566 195 R HA 0.103 4.443 4.340 -0.000 0.000 0.271 195 R C -1.593 174.807 176.300 0.167 0.000 1.071 195 R CA -0.412 55.739 56.100 0.084 0.000 0.915 195 R CB 1.783 32.056 30.300 -0.044 0.000 1.228 195 R HN 0.107 nan 8.270 nan 0.000 0.449 196 E N 4.517 124.645 120.200 -0.120 0.000 1.814 196 E HA 0.063 4.413 4.350 -0.000 0.000 0.264 196 E C 0.025 176.519 176.600 -0.176 0.000 1.179 196 E CA 0.111 56.191 56.400 -0.534 0.000 0.972 196 E CB 0.248 29.297 29.700 -1.086 0.000 1.077 196 E HN 0.455 nan 8.360 nan 0.000 0.417 197 W N 1.851 123.062 121.300 -0.148 0.000 4.565 197 W HA 0.185 4.845 4.660 0.000 0.000 0.169 197 W C -0.380 176.112 176.519 -0.046 0.000 3.393 197 W CA -0.252 57.055 57.345 -0.064 0.000 1.387 197 W CB -0.394 29.020 29.460 -0.077 0.000 1.999 197 W HN 0.054 nan 8.180 nan 0.000 0.487 198 Y N 0.545 120.577 120.300 -0.447 0.000 2.340 198 Y HA 0.355 4.905 4.550 -0.000 0.000 0.327 198 Y C -0.199 175.587 175.900 -0.189 0.000 1.321 198 Y CA -0.542 57.305 58.100 -0.422 0.000 1.433 198 Y CB 0.246 38.293 38.460 -0.689 0.000 1.373 198 Y HN -0.164 nan 8.280 nan 0.000 0.538 199 Y N 1.098 121.563 120.300 0.275 0.000 2.632 199 Y HA 0.106 4.656 4.550 -0.000 0.000 0.336 199 Y C 0.363 176.396 175.900 0.221 0.000 1.237 199 Y CA -0.328 57.964 58.100 0.320 0.000 1.595 199 Y CB -0.184 38.497 38.460 0.368 0.000 1.508 199 Y HN 0.420 nan 8.280 nan 0.000 0.480 200 E N 2.968 123.350 120.200 0.303 0.000 2.283 200 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 200 E C -0.837 175.908 176.600 0.242 0.000 1.027 200 E CA -0.608 55.941 56.400 0.248 0.000 0.843 200 E CB 0.864 30.786 29.700 0.370 0.000 1.062 200 E HN 0.399 nan 8.360 nan 0.000 0.401 201 V N 1.483 121.506 119.914 0.182 0.000 3.158 201 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 201 V C -0.509 175.652 176.094 0.112 0.000 1.181 201 V CA -1.059 61.330 62.300 0.149 0.000 1.054 201 V CB 1.620 33.520 31.823 0.128 0.000 1.085 201 V HN 0.653 nan 8.190 nan 0.000 0.446 202 I N 1.624 122.242 120.570 0.080 0.000 2.418 202 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 202 I C -0.765 175.358 176.117 0.009 0.000 1.008 202 I CA -0.423 60.918 61.300 0.068 0.000 1.104 202 I CB 1.824 39.875 38.000 0.084 0.000 1.264 202 I HN 0.492 nan 8.210 nan 0.000 0.438 203 I N 6.712 127.295 120.570 0.021 0.000 2.342 203 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 203 I C 1.122 177.275 176.117 0.061 0.000 1.010 203 I CA -0.262 61.019 61.300 -0.031 0.000 1.308 203 I CB 1.699 39.667 38.000 -0.054 0.000 1.400 203 I HN 0.490 nan 8.210 nan 0.000 0.488 204 V N 2.867 122.786 119.914 0.008 0.000 3.661 204 V HA 0.395 4.515 4.120 -0.000 0.000 0.271 204 V C 0.537 176.651 176.094 0.034 0.000 1.315 204 V CA 0.100 62.432 62.300 0.054 0.000 1.072 204 V CB -0.113 31.712 31.823 0.004 0.000 0.830 204 V HN 0.878 nan 8.190 nan 0.000 0.443 205 R N -0.461 119.975 120.500 -0.107 0.000 2.664 205 R HA 0.655 4.995 4.340 -0.000 0.000 0.260 205 R C -2.521 173.559 176.300 -0.368 0.000 1.062 205 R CA -0.368 55.579 56.100 -0.254 0.000 0.902 205 R CB 2.534 32.477 30.300 -0.595 0.000 1.258 205 R HN 0.040 nan 8.270 nan 0.000 0.465 206 V N 2.574 122.216 119.914 -0.453 0.000 2.638 206 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 206 V C -0.816 175.181 176.094 -0.162 0.000 1.052 206 V CA -0.741 61.342 62.300 -0.360 0.000 0.885 206 V CB 1.991 33.445 31.823 -0.615 0.000 0.999 206 V HN 0.785 nan 8.190 nan 0.000 0.424 207 E N 4.237 124.398 120.200 -0.065 0.000 2.288 207 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 207 E C -1.456 175.136 176.600 -0.014 0.000 0.885 207 E CA -0.864 55.521 56.400 -0.025 0.000 0.767 207 E CB 2.704 32.423 29.700 0.030 0.000 1.220 207 E HN 0.379 nan 8.360 nan 0.000 0.427 208 I N 2.591 123.161 120.570 0.001 0.000 2.420 208 I HA 0.188 4.358 4.170 -0.000 0.000 0.282 208 I C 0.075 176.220 176.117 0.046 0.000 1.019 208 I CA -0.329 60.987 61.300 0.028 0.000 1.130 208 I CB 0.447 38.457 38.000 0.017 0.000 1.262 208 I HN 0.769 nan 8.210 nan 0.000 0.454 209 N N 4.747 123.491 118.700 0.072 0.000 2.725 209 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 209 N C 1.191 176.728 175.510 0.045 0.000 1.031 209 N CA 0.602 53.695 53.050 0.072 0.000 0.720 209 N CB -0.359 38.175 38.487 0.079 0.000 0.930 209 N HN 1.142 nan 8.380 nan 0.000 0.543 210 G N -0.242 108.580 108.800 0.036 0.000 2.284 210 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.261 210 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.261 210 G C -0.072 174.830 174.900 0.004 0.000 0.997 210 G CA 0.743 45.857 45.100 0.024 0.000 0.621 210 G HN 0.604 nan 8.290 nan 0.000 0.534 211 Q N 1.123 120.925 119.800 0.003 0.000 2.294 211 Q HA 0.434 4.774 4.340 -0.000 0.000 0.257 211 Q C -0.400 175.586 176.000 -0.024 0.000 0.955 211 Q CA -0.557 55.240 55.803 -0.011 0.000 0.936 211 Q CB 0.545 29.279 28.738 -0.005 0.000 1.188 211 Q HN 0.254 nan 8.270 nan 0.000 0.420 212 D N 3.599 123.975 120.400 -0.040 0.000 2.450 212 D HA -0.077 4.563 4.640 -0.000 0.000 0.247 212 D C 0.615 176.903 176.300 -0.020 0.000 1.162 212 D CA 0.011 53.980 54.000 -0.053 0.000 0.879 212 D CB 0.891 41.647 40.800 -0.073 0.000 1.163 212 D HN 0.599 nan 8.370 nan 0.000 0.472 213 L N 4.035 125.260 121.223 0.002 0.000 2.275 213 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 213 L C 1.475 178.380 176.870 0.059 0.000 1.119 213 L CA 1.057 55.922 54.840 0.042 0.000 0.790 213 L CB -0.794 41.320 42.059 0.093 0.000 0.919 213 L HN 0.760 nan 8.230 nan 0.000 0.443 214 K N -0.331 120.104 120.400 0.058 0.000 3.077 214 K HA -0.242 4.078 4.320 -0.000 0.000 0.264 214 K C -0.166 176.433 176.600 -0.003 0.000 1.008 214 K CA 0.467 56.767 56.287 0.021 0.000 0.740 214 K CB -0.909 31.584 32.500 -0.013 0.000 1.273 214 K HN 0.326 nan 8.250 nan 0.000 0.477 215 M N 0.231 119.832 119.600 0.002 0.000 2.573 215 M HA 0.152 4.632 4.480 -0.000 0.000 0.309 215 M C 0.206 176.328 176.300 -0.295 0.000 1.202 215 M CA -0.870 54.329 55.300 -0.169 0.000 0.975 215 M CB 0.801 33.250 32.600 -0.252 0.000 1.600 215 M HN 0.088 nan 8.290 nan 0.000 0.479 216 D N 0.776 121.006 120.400 -0.284 0.000 2.450 216 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 216 D C 1.059 177.108 176.300 -0.419 0.000 1.162 216 D CA -0.337 53.515 54.000 -0.247 0.000 0.879 216 D CB 0.898 41.589 40.800 -0.181 0.000 1.163 216 D HN 0.749 nan 8.370 nan 0.000 0.472 217 C N 3.715 122.834 119.300 -0.301 0.000 2.409 217 C HA -0.053 4.407 4.460 -0.000 0.000 0.284 217 C C 2.111 176.985 174.990 -0.193 0.000 1.354 217 C CA 0.095 58.940 59.018 -0.289 0.000 1.787 217 C CB -0.757 26.997 27.740 0.024 0.000 1.900 217 C HN 0.647 nan 8.230 nan 0.000 0.520 218 K N 0.789 121.115 120.400 -0.123 0.000 2.209 218 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 218 K C 2.173 178.748 176.600 -0.041 0.000 1.048 218 K CA 1.343 57.627 56.287 -0.005 0.000 0.940 218 K CB -0.131 32.397 32.500 0.046 0.000 0.729 218 K HN 0.581 nan 8.250 nan 0.000 0.451 219 E N -0.010 120.062 120.200 -0.213 0.000 2.153 219 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 219 E C 1.764 178.348 176.600 -0.026 0.000 0.988 219 E CA 1.262 57.554 56.400 -0.180 0.000 0.811 219 E CB -0.214 29.309 29.700 -0.294 0.000 0.746 219 E HN 0.551 nan 8.360 nan 0.000 0.466 220 Y N 0.734 121.054 120.300 0.033 0.000 2.421 220 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 220 Y C 1.502 177.420 175.900 0.031 0.000 1.136 220 Y CA 0.347 58.460 58.100 0.023 0.000 1.255 220 Y CB 0.172 38.630 38.460 -0.004 0.000 0.991 220 Y HN 0.015 nan 8.280 nan 0.000 0.552 221 N N -0.856 117.955 118.700 0.185 0.000 2.282 221 N HA -0.042 4.698 4.740 -0.000 0.000 0.240 221 N C -0.746 174.821 175.510 0.096 0.000 1.182 221 N CA -0.162 52.971 53.050 0.138 0.000 0.874 221 N CB 0.116 38.701 38.487 0.164 0.000 1.126 221 N HN 0.170 nan 8.380 nan 0.000 0.516 222 Y N 2.921 123.156 120.300 -0.109 0.000 2.754 222 Y HA -0.024 4.526 4.550 -0.000 0.000 0.349 222 Y C 0.986 176.660 175.900 -0.377 0.000 1.179 222 Y CA 0.536 58.435 58.100 -0.335 0.000 1.538 222 Y CB -0.448 37.858 38.460 -0.257 0.000 1.200 222 Y HN 0.306 nan 8.280 nan 0.000 0.522 223 D N 1.899 121.806 120.400 -0.822 0.000 3.418 223 D HA -0.197 4.442 4.640 -0.000 0.000 0.228 223 D C -0.955 175.344 176.300 -0.000 0.000 0.866 223 D CA 1.869 55.552 54.000 -0.528 0.000 2.122 223 D CB -1.153 39.307 40.800 -0.567 0.000 1.232 223 D HN 0.728 nan 8.370 nan 0.000 0.566 224 K N -1.223 119.146 120.400 -0.052 0.000 2.772 224 K HA 0.688 5.008 4.320 -0.000 0.000 0.292 224 K C -1.772 174.814 176.600 -0.023 0.000 1.049 224 K CA -0.807 55.513 56.287 0.055 0.000 0.846 224 K CB 1.410 33.954 32.500 0.073 0.000 1.514 224 K HN 0.069 nan 8.250 nan 0.000 0.373 225 S N 0.860 116.569 115.700 0.016 0.000 2.594 225 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 225 S C -0.630 173.968 174.600 -0.003 0.000 1.124 225 S CA -0.824 57.374 58.200 -0.003 0.000 1.011 225 S CB 0.618 63.840 63.200 0.037 0.000 1.016 225 S HN 0.587 nan 8.310 nan 0.000 0.485 226 I N -0.930 119.619 120.570 -0.035 0.000 3.074 226 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 226 I C -1.345 174.825 176.117 0.088 0.000 1.153 226 I CA -1.325 59.987 61.300 0.020 0.000 0.993 226 I CB 1.857 39.791 38.000 -0.109 0.000 1.237 226 I HN 0.260 nan 8.210 nan 0.000 0.443 227 V N 2.386 122.418 119.914 0.197 0.000 2.328 227 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 227 V C -0.980 175.256 176.094 0.237 0.000 1.021 227 V CA 0.070 62.504 62.300 0.223 0.000 0.838 227 V CB 0.818 32.797 31.823 0.259 0.000 0.999 227 V HN 0.721 nan 8.190 nan 0.000 0.447 228 D N 3.064 123.553 120.400 0.148 0.000 2.440 228 D HA 0.228 4.868 4.640 -0.000 0.000 0.252 228 D C 1.130 177.477 176.300 0.079 0.000 1.180 228 D CA -0.134 53.930 54.000 0.107 0.000 0.894 228 D CB 1.851 42.682 40.800 0.051 0.000 1.111 228 D HN 0.478 nan 8.370 nan 0.000 0.544 229 S N 1.374 117.111 115.700 0.061 0.000 2.515 229 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 229 S C 1.764 176.381 174.600 0.027 0.000 0.987 229 S CA 0.521 58.746 58.200 0.042 0.000 0.936 229 S CB 0.085 63.281 63.200 -0.007 0.000 0.766 229 S HN 0.393 nan 8.310 nan 0.000 0.528 230 G N 0.337 109.137 108.800 0.000 0.000 2.985 230 G HA2 0.306 4.266 3.960 -0.000 0.000 0.209 230 G HA3 0.306 4.266 3.960 -0.000 0.000 0.209 230 G C 0.080 174.973 174.900 -0.012 0.000 1.165 230 G CA -0.025 45.055 45.100 -0.034 0.000 0.776 230 G HN 0.479 nan 8.290 nan 0.000 0.541 231 T N -0.316 114.247 114.554 0.015 0.000 2.829 231 T HA 0.390 4.740 4.350 -0.000 0.000 0.280 231 T C 1.174 175.899 174.700 0.041 0.000 0.999 231 T CA -0.393 61.715 62.100 0.014 0.000 0.983 231 T CB 2.110 70.978 68.868 -0.000 0.000 0.968 231 T HN -0.056 nan 8.240 nan 0.000 0.446 232 T N 2.836 117.414 114.554 0.040 0.000 2.698 232 T HA 0.003 4.353 4.350 -0.000 0.000 0.260 232 T C 1.100 175.829 174.700 0.047 0.000 1.044 232 T CA 0.888 63.022 62.100 0.056 0.000 1.149 232 T CB -0.117 68.779 68.868 0.046 0.000 0.864 232 T HN 0.441 nan 8.240 nan 0.000 0.419 233 N N 1.092 119.803 118.700 0.017 0.000 2.379 233 N HA 0.264 5.004 4.740 -0.000 0.000 0.260 233 N C -0.608 174.900 175.510 -0.003 0.000 1.254 233 N CA -0.452 52.595 53.050 -0.005 0.000 0.958 233 N CB 0.212 38.674 38.487 -0.041 0.000 1.208 233 N HN 0.184 nan 8.380 nan 0.000 0.532 234 L N 1.342 122.552 121.223 -0.022 0.000 2.260 234 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 234 L C -0.330 176.523 176.870 -0.029 0.000 1.057 234 L CA -0.430 54.402 54.840 -0.014 0.000 0.811 234 L CB 0.126 42.171 42.059 -0.025 0.000 1.184 234 L HN 0.317 nan 8.230 nan 0.000 0.429 235 R N 6.453 126.938 120.500 -0.025 0.000 2.445 235 R HA 0.644 4.984 4.340 -0.000 0.000 0.308 235 R C -1.307 174.988 176.300 -0.009 0.000 0.961 235 R CA -0.821 55.255 56.100 -0.039 0.000 0.862 235 R CB 1.919 32.179 30.300 -0.066 0.000 1.144 235 R HN 0.587 nan 8.270 nan 0.000 0.447 236 L N 3.221 124.461 121.223 0.029 0.000 2.381 236 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 236 L C -2.394 174.529 176.870 0.088 0.000 0.997 236 L CA -2.690 52.205 54.840 0.093 0.000 0.818 236 L CB 2.325 44.505 42.059 0.202 0.000 1.310 236 L HN 0.244 nan 8.230 nan 0.000 0.416 237 P HA -0.030 nan 4.420 nan 0.000 0.266 237 P C 0.319 177.713 177.300 0.158 0.000 1.193 237 P CA -0.061 63.101 63.100 0.104 0.000 0.770 237 P CB 0.676 32.473 31.700 0.161 0.000 0.836 238 K N 3.651 124.130 120.400 0.131 0.000 2.030 238 K HA -0.308 4.012 4.320 -0.000 0.000 0.222 238 K C 1.490 178.207 176.600 0.195 0.000 1.056 238 K CA 2.227 58.610 56.287 0.160 0.000 0.957 238 K CB -0.239 32.330 32.500 0.115 0.000 0.727 238 K HN 0.277 nan 8.250 nan 0.000 0.452 239 K N -0.043 120.436 120.400 0.131 0.000 2.063 239 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 239 K C 2.097 178.758 176.600 0.102 0.000 1.048 239 K CA 1.714 58.051 56.287 0.085 0.000 0.928 239 K CB -0.089 32.422 32.500 0.018 0.000 0.713 239 K HN 0.067 nan 8.250 nan 0.000 0.442 240 V N 0.979 120.979 119.914 0.144 0.000 2.307 240 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 240 V C 1.968 178.157 176.094 0.159 0.000 1.045 240 V CA 1.607 64.011 62.300 0.173 0.000 1.024 240 V CB -0.551 31.419 31.823 0.245 0.000 0.651 240 V HN 0.216 nan 8.190 nan 0.000 0.449 241 F N 1.380 121.368 119.950 0.063 0.000 2.091 241 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 241 F C 2.381 178.215 175.800 0.057 0.000 1.103 241 F CA 2.277 60.313 58.000 0.060 0.000 1.228 241 F CB -0.296 38.741 39.000 0.062 0.000 0.984 241 F HN 0.202 nan 8.300 nan 0.000 0.477 242 E N -0.044 120.175 120.200 0.031 0.000 2.077 242 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 242 E C 2.355 178.872 176.600 -0.138 0.000 0.989 242 E CA 1.104 57.457 56.400 -0.079 0.000 0.800 242 E CB -0.428 29.299 29.700 0.045 0.000 0.746 242 E HN 0.510 nan 8.360 nan 0.000 0.452 243 A N 1.173 123.953 122.820 -0.066 0.000 1.898 243 A HA -0.080 4.239 4.320 -0.000 0.000 0.216 243 A C 2.335 179.860 177.584 -0.099 0.000 1.181 243 A CA 1.581 53.581 52.037 -0.061 0.000 0.620 243 A CB -0.574 18.425 19.000 -0.003 0.000 0.819 243 A HN 0.303 nan 8.150 nan 0.000 0.442 244 A N -0.525 122.227 122.820 -0.114 0.000 1.877 244 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 244 A C 2.216 179.684 177.584 -0.193 0.000 1.186 244 A CA 1.777 53.739 52.037 -0.125 0.000 0.620 244 A CB -1.013 17.928 19.000 -0.097 0.000 0.822 244 A HN 0.389 nan 8.150 nan 0.000 0.443 245 V N 0.398 120.102 119.914 -0.352 0.000 2.407 245 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 245 V C 2.553 178.372 176.094 -0.458 0.000 1.055 245 V CA 2.418 64.457 62.300 -0.434 0.000 1.049 245 V CB -0.662 30.797 31.823 -0.606 0.000 0.662 245 V HN 0.706 nan 8.190 nan 0.000 0.455 246 K N -0.234 119.970 120.400 -0.328 0.000 2.057 246 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 246 K C 2.488 178.959 176.600 -0.214 0.000 1.049 246 K CA 1.848 57.976 56.287 -0.265 0.000 0.931 246 K CB -0.294 32.103 32.500 -0.171 0.000 0.714 246 K HN 0.392 nan 8.250 nan 0.000 0.440 247 S N 0.453 116.059 115.700 -0.157 0.000 2.355 247 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 247 S C 1.893 176.450 174.600 -0.072 0.000 1.031 247 S CA 1.054 59.198 58.200 -0.093 0.000 0.993 247 S CB -0.217 62.948 63.200 -0.058 0.000 0.859 247 S HN 0.348 nan 8.310 nan 0.000 0.453 248 I N 1.064 121.587 120.570 -0.079 0.000 2.361 248 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 248 I C 2.511 178.618 176.117 -0.016 0.000 1.133 248 I CA 1.127 62.456 61.300 0.048 0.000 1.413 248 I CB -0.234 37.871 38.000 0.175 0.000 1.073 248 I HN 0.254 nan 8.210 nan 0.000 0.424 249 K N 0.868 121.070 120.400 -0.330 0.000 2.057 249 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 249 K C 2.310 178.849 176.600 -0.102 0.000 1.050 249 K CA 1.449 57.522 56.287 -0.355 0.000 0.935 249 K CB -0.229 31.911 32.500 -0.600 0.000 0.715 249 K HN 0.293 nan 8.250 nan 0.000 0.439 250 A N 1.361 124.118 122.820 -0.105 0.000 1.933 250 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 250 A C 2.309 179.883 177.584 -0.017 0.000 1.175 250 A CA 1.842 53.845 52.037 -0.056 0.000 0.628 250 A CB -0.598 18.366 19.000 -0.059 0.000 0.814 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 A N -0.041 122.785 122.820 0.010 0.000 2.014 251 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 251 A C 2.097 179.696 177.584 0.026 0.000 1.163 251 A CA 1.841 53.900 52.037 0.036 0.000 0.652 251 A CB -0.533 18.517 19.000 0.082 0.000 0.808 251 A HN 1.007 nan 8.150 nan 0.000 0.449 252 S N -0.389 115.335 115.700 0.040 0.000 2.575 252 S HA 0.098 4.568 4.470 -0.000 0.000 0.237 252 S C 1.251 175.854 174.600 0.006 0.000 0.975 252 S CA 0.538 58.724 58.200 -0.024 0.000 0.960 252 S CB -0.367 62.786 63.200 -0.078 0.000 0.822 252 S HN 0.706 nan 8.310 nan 0.000 0.472 253 S N 1.653 117.350 115.700 -0.004 0.000 2.547 253 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 253 S C 1.751 176.307 174.600 -0.074 0.000 0.980 253 S CA 1.060 59.241 58.200 -0.032 0.000 0.941 253 S CB -1.383 61.798 63.200 -0.032 0.000 0.763 253 S HN 0.730 nan 8.310 nan 0.000 0.532 254 T N -1.100 113.408 114.554 -0.076 0.000 3.051 254 T HA 0.137 4.487 4.350 -0.000 0.000 0.269 254 T C 0.376 175.004 174.700 -0.121 0.000 1.127 254 T CA 0.458 62.509 62.100 -0.081 0.000 1.107 254 T CB -0.290 68.539 68.868 -0.064 0.000 0.898 254 T HN 0.562 nan 8.240 nan 0.000 0.517 255 E N 0.506 120.591 120.200 -0.192 0.000 2.272 255 E HA 0.421 4.771 4.350 -0.000 0.000 0.269 255 E C -0.943 175.245 176.600 -0.688 0.000 0.877 255 E CA -1.001 55.178 56.400 -0.370 0.000 0.755 255 E CB 1.326 30.854 29.700 -0.287 0.000 1.192 255 E HN -0.003 nan 8.360 nan 0.000 0.422 256 K N 2.508 122.505 120.400 -0.671 0.000 2.138 256 K HA 0.520 4.840 4.320 -0.000 0.000 0.263 256 K C -0.820 175.309 176.600 -0.784 0.000 0.965 256 K CA -0.393 55.560 56.287 -0.557 0.000 0.868 256 K CB 0.850 33.219 32.500 -0.220 0.000 1.083 256 K HN 0.362 nan 8.250 nan 0.000 0.443 257 F N 2.329 122.337 119.950 0.097 0.000 2.551 257 F HA 0.358 4.885 4.527 -0.000 0.000 0.316 257 F C -1.720 174.152 175.800 0.119 0.000 1.089 257 F CA -2.141 55.826 58.000 -0.054 0.000 0.915 257 F CB 1.570 40.321 39.000 -0.415 0.000 1.186 257 F HN 0.343 nan 8.300 nan 0.000 0.456 258 P HA 0.026 nan 4.420 nan 0.000 0.269 258 P C -0.062 177.438 177.300 0.333 0.000 1.215 258 P CA -0.049 63.184 63.100 0.221 0.000 0.780 258 P CB 1.070 32.851 31.700 0.135 0.000 0.898 259 D N 1.799 122.387 120.400 0.314 0.000 2.221 259 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 259 D C 2.101 178.575 176.300 0.290 0.000 0.982 259 D CA 1.689 55.904 54.000 0.358 0.000 0.857 259 D CB -0.634 40.305 40.800 0.232 0.000 0.934 259 D HN 0.631 nan 8.370 nan 0.000 0.475 260 G N 0.281 109.207 108.800 0.211 0.000 2.432 260 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 260 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 260 G C 1.421 176.413 174.900 0.153 0.000 1.135 260 G CA 0.263 45.461 45.100 0.163 0.000 0.767 260 G HN 0.259 nan 8.290 nan 0.000 0.550 261 F N 0.539 120.468 119.950 -0.036 0.000 2.075 261 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 261 F C 2.259 177.921 175.800 -0.229 0.000 1.113 261 F CA 1.186 59.054 58.000 -0.220 0.000 1.218 261 F CB -0.442 38.264 39.000 -0.490 0.000 0.984 261 F HN 0.224 nan 8.300 nan 0.000 0.472 262 W N 0.374 121.585 121.300 -0.147 0.000 2.465 262 W HA -0.020 4.640 4.660 0.000 0.000 0.268 262 W C 1.686 178.244 176.519 0.065 0.000 1.242 262 W CA 0.393 57.526 57.345 -0.353 0.000 1.248 262 W CB -0.429 28.933 29.460 -0.164 0.000 1.118 262 W HN 0.007 nan 8.180 nan 0.000 0.587 263 L N 0.213 121.617 121.223 0.302 0.000 2.628 263 L HA 0.325 4.665 4.340 -0.000 0.000 0.229 263 L C 1.801 178.799 176.870 0.213 0.000 1.137 263 L CA 0.533 55.563 54.840 0.317 0.000 0.909 263 L CB -0.509 41.694 42.059 0.240 0.000 1.137 263 L HN 0.204 nan 8.230 nan 0.000 0.470 264 G N 0.537 109.437 108.800 0.167 0.000 2.162 264 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 264 G C 0.519 175.464 174.900 0.075 0.000 0.976 264 G CA 0.594 45.758 45.100 0.107 0.000 0.655 264 G HN 0.505 nan 8.290 nan 0.000 0.533 265 E N -0.532 119.716 120.200 0.080 0.000 2.501 265 E HA 0.327 4.677 4.350 -0.000 0.000 0.201 265 E C 0.675 177.320 176.600 0.074 0.000 1.016 265 E CA 0.244 56.687 56.400 0.071 0.000 0.920 265 E CB 0.673 30.415 29.700 0.070 0.000 1.023 265 E HN 0.601 nan 8.360 nan 0.000 0.474 266 Q N 1.378 121.232 119.800 0.090 0.000 2.331 266 Q HA 0.410 4.750 4.340 -0.000 0.000 0.272 266 Q C -1.180 174.911 176.000 0.151 0.000 1.062 266 Q CA -0.867 54.997 55.803 0.103 0.000 0.806 266 Q CB 1.510 30.314 28.738 0.110 0.000 1.312 266 Q HN 0.248 nan 8.270 nan 0.000 0.431 267 L N 0.199 121.485 121.223 0.104 0.000 2.399 267 L HA 0.860 5.200 4.340 -0.000 0.000 0.265 267 L C -0.881 175.994 176.870 0.009 0.000 1.089 267 L CA -0.957 53.950 54.840 0.111 0.000 0.802 267 L CB 1.334 43.424 42.059 0.051 0.000 1.180 267 L HN 0.311 nan 8.230 nan 0.000 0.454 268 V N 0.455 120.314 119.914 -0.092 0.000 2.680 268 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 268 V C -0.332 175.477 176.094 -0.475 0.000 1.052 268 V CA -0.327 61.706 62.300 -0.445 0.000 0.908 268 V CB 1.772 33.031 31.823 -0.940 0.000 1.001 268 V HN 1.006 nan 8.190 nan 0.000 0.431 269 C N 3.619 122.574 119.300 -0.575 0.000 2.634 269 C HA 0.720 5.180 4.460 -0.000 0.000 0.313 269 C C -0.768 173.925 174.990 -0.494 0.000 1.198 269 C CA -0.951 57.845 59.018 -0.371 0.000 1.605 269 C CB 1.488 29.121 27.740 -0.177 0.000 2.196 269 C HN 0.869 nan 8.230 nan 0.000 0.486 270 W N 0.887 122.209 121.300 0.037 0.000 2.962 270 W HA 0.433 5.093 4.660 -0.000 0.000 0.341 270 W C -0.130 176.399 176.519 0.016 0.000 1.155 270 W CA -0.477 56.881 57.345 0.022 0.000 1.165 270 W CB 1.209 30.675 29.460 0.010 0.000 1.435 270 W HN 0.732 nan 8.180 nan 0.000 0.546 271 Q N 1.524 121.470 119.800 0.244 0.000 2.386 271 Q HA 0.285 4.625 4.340 -0.000 0.000 0.282 271 Q C 0.409 176.493 176.000 0.140 0.000 1.050 271 Q CA 0.156 56.043 55.803 0.139 0.000 0.918 271 Q CB 0.861 29.663 28.738 0.106 0.000 1.266 271 Q HN 0.460 nan 8.270 nan 0.000 0.423 272 A N 3.044 125.919 122.820 0.092 0.000 2.583 272 A HA 0.255 4.575 4.320 -0.000 0.000 0.249 272 A C 1.259 178.891 177.584 0.081 0.000 1.035 272 A CA 0.872 52.956 52.037 0.079 0.000 0.777 272 A CB -1.137 17.889 19.000 0.042 0.000 0.942 272 A HN 1.428 nan 8.150 nan 0.000 0.516 273 G N 1.844 110.704 108.800 0.101 0.000 2.212 273 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.266 273 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.266 273 G C 0.959 175.901 174.900 0.070 0.000 0.978 273 G CA 1.333 46.490 45.100 0.095 0.000 0.632 273 G HN 2.202 nan 8.290 nan 0.000 0.537 274 T N -1.101 113.482 114.554 0.048 0.000 3.163 274 T HA 0.398 4.748 4.350 -0.000 0.000 0.252 274 T C 0.926 175.473 174.700 -0.254 0.000 1.056 274 T CA 0.941 63.023 62.100 -0.029 0.000 0.947 274 T CB 0.076 68.964 68.868 0.033 0.000 1.016 274 T HN 0.390 nan 8.240 nan 0.000 0.554 275 T N 5.979 120.312 114.554 -0.369 0.000 2.822 275 T HA 0.134 4.484 4.350 -0.000 0.000 0.288 275 T C -2.100 171.913 174.700 -1.144 0.000 0.991 275 T CA -0.511 60.950 62.100 -1.065 0.000 1.176 275 T CB 0.625 68.729 68.868 -1.273 0.000 0.951 275 T HN 0.283 nan 8.240 nan 0.000 0.526 276 P HA 0.123 nan 4.420 nan 0.000 0.220 276 P C 0.286 177.399 177.300 -0.311 0.000 1.806 276 P CA -0.400 62.362 63.100 -0.562 0.000 0.976 276 P CB -0.284 31.163 31.700 -0.420 0.000 1.952 277 W N 2.325 123.557 121.300 -0.113 0.000 2.305 277 W HA -0.309 4.351 4.660 -0.000 0.000 0.308 277 W C 2.181 178.765 176.519 0.108 0.000 1.226 277 W CA 1.674 59.014 57.345 -0.008 0.000 1.253 277 W CB -1.582 27.855 29.460 -0.039 0.000 1.146 277 W HN 0.298 nan 8.180 nan 0.000 0.507 278 N N 1.618 120.477 118.700 0.265 0.000 2.348 278 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 278 N C 1.457 177.035 175.510 0.113 0.000 1.019 278 N CA 2.148 55.294 53.050 0.161 0.000 0.880 278 N CB -1.081 37.433 38.487 0.045 0.000 0.965 278 N HN 0.452 nan 8.380 nan 0.000 0.437 279 I N -3.872 116.735 120.570 0.061 0.000 2.761 279 I HA 0.173 4.343 4.170 -0.000 0.000 0.261 279 I C -0.302 175.790 176.117 -0.042 0.000 1.198 279 I CA -0.016 61.255 61.300 -0.047 0.000 1.482 279 I CB -0.292 37.604 38.000 -0.174 0.000 1.100 279 I HN -0.153 nan 8.210 nan 0.000 0.445 280 F N 3.856 123.910 119.950 0.174 0.000 2.384 280 F HA 0.480 5.007 4.527 -0.000 0.000 0.338 280 F C -1.879 174.088 175.800 0.278 0.000 1.103 280 F CA -2.467 55.702 58.000 0.283 0.000 1.157 280 F CB 0.260 39.433 39.000 0.289 0.000 1.167 280 F HN -0.091 nan 8.300 nan 0.000 0.529 281 P HA 0.247 nan 4.420 nan 0.000 0.278 281 P C -0.834 176.717 177.300 0.418 0.000 1.258 281 P CA -0.332 62.980 63.100 0.353 0.000 0.811 281 P CB 1.610 33.464 31.700 0.257 0.000 1.063 282 V N -1.084 118.997 119.914 0.278 0.000 3.036 282 V HA 0.539 4.659 4.120 -0.000 0.000 0.308 282 V C 0.115 176.337 176.094 0.215 0.000 1.070 282 V CA -0.619 61.838 62.300 0.261 0.000 1.056 282 V CB 0.440 32.357 31.823 0.156 0.000 1.084 282 V HN 0.309 nan 8.190 nan 0.000 0.471 283 I N 1.877 122.559 120.570 0.186 0.000 2.466 283 I HA 0.481 4.651 4.170 -0.000 0.000 0.289 283 I C -0.296 175.834 176.117 0.021 0.000 1.026 283 I CA -0.210 61.136 61.300 0.077 0.000 1.078 283 I CB 2.145 40.164 38.000 0.032 0.000 1.249 283 I HN 0.691 nan 8.210 nan 0.000 0.429 284 S N 6.887 122.563 115.700 -0.040 0.000 2.478 284 S HA 0.645 5.115 4.470 -0.000 0.000 0.312 284 S C -0.497 174.000 174.600 -0.172 0.000 1.094 284 S CA -0.620 57.498 58.200 -0.136 0.000 1.081 284 S CB 1.418 64.511 63.200 -0.178 0.000 1.007 284 S HN 0.348 nan 8.310 nan 0.000 0.475 285 L N 3.598 124.653 121.223 -0.280 0.000 2.305 285 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 285 L C -1.256 175.368 176.870 -0.411 0.000 1.013 285 L CA -0.801 53.861 54.840 -0.296 0.000 0.819 285 L CB 0.678 42.546 42.059 -0.319 0.000 1.227 285 L HN 0.602 nan 8.230 nan 0.000 0.417 286 Y N 3.785 123.820 120.300 -0.442 0.000 2.313 286 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 286 Y C 0.112 175.707 175.900 -0.509 0.000 1.071 286 Y CA -0.260 57.551 58.100 -0.482 0.000 1.169 286 Y CB 1.170 39.394 38.460 -0.393 0.000 1.192 286 Y HN 0.372 nan 8.280 nan 0.000 0.487 287 L N 4.007 124.842 121.223 -0.647 0.000 2.334 287 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 287 L C 0.010 176.648 176.870 -0.387 0.000 1.013 287 L CA -1.049 53.425 54.840 -0.611 0.000 0.816 287 L CB 1.752 43.228 42.059 -0.971 0.000 1.278 287 L HN 0.608 nan 8.230 nan 0.000 0.431 288 M N 1.342 120.868 119.600 -0.123 0.000 2.248 288 M HA 0.210 4.690 4.480 -0.000 0.000 0.345 288 M C 0.414 176.811 176.300 0.160 0.000 1.243 288 M CA 0.330 55.650 55.300 0.034 0.000 1.090 288 M CB 0.659 33.300 32.600 0.068 0.000 1.683 288 M HN 0.708 nan 8.290 nan 0.000 0.450 289 G N 3.039 111.990 108.800 0.251 0.000 2.531 289 G HA2 0.250 4.210 3.960 -0.000 0.000 0.313 289 G HA3 0.250 4.210 3.960 -0.000 0.000 0.313 289 G C 0.045 175.111 174.900 0.277 0.000 1.238 289 G CA -0.448 44.897 45.100 0.408 0.000 0.994 289 G HN 0.893 nan 8.290 nan 0.000 0.493 290 E N -1.330 119.027 120.200 0.261 0.000 2.285 290 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 290 E C 0.476 177.148 176.600 0.121 0.000 0.997 290 E CA 0.276 56.771 56.400 0.158 0.000 0.845 290 E CB 0.281 30.046 29.700 0.108 0.000 0.782 290 E HN 0.090 nan 8.360 nan 0.000 0.491 291 V N 2.629 122.630 119.914 0.144 0.000 2.461 291 V HA 0.034 4.154 4.120 -0.000 0.000 0.275 291 V C 0.386 176.546 176.094 0.110 0.000 1.047 291 V CA -0.303 62.064 62.300 0.112 0.000 0.955 291 V CB 1.329 33.223 31.823 0.118 0.000 0.988 291 V HN 0.092 nan 8.190 nan 0.000 0.471 292 T N 5.872 120.474 114.554 0.081 0.000 2.923 292 T HA -0.040 4.310 4.350 -0.000 0.000 0.304 292 T C 1.010 175.757 174.700 0.079 0.000 1.044 292 T CA 0.411 62.554 62.100 0.072 0.000 1.141 292 T CB -0.266 68.633 68.868 0.053 0.000 1.023 292 T HN 0.873 nan 8.240 nan 0.000 0.533 293 N N 0.679 119.426 118.700 0.077 0.000 2.714 293 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 293 N C -0.152 175.420 175.510 0.103 0.000 1.117 293 N CA 0.991 54.087 53.050 0.078 0.000 0.719 293 N CB -0.767 37.757 38.487 0.062 0.000 1.081 293 N HN 0.844 nan 8.380 nan 0.000 0.557 294 Q N 0.333 120.212 119.800 0.132 0.000 2.356 294 Q HA 0.600 4.940 4.340 -0.000 0.000 0.270 294 Q C -0.669 175.462 176.000 0.218 0.000 1.058 294 Q CA -0.534 55.374 55.803 0.176 0.000 0.802 294 Q CB 1.652 30.506 28.738 0.193 0.000 1.303 294 Q HN 0.298 nan 8.270 nan 0.000 0.444 295 S N 2.168 118.019 115.700 0.252 0.000 2.697 295 S HA 0.878 5.348 4.470 -0.000 0.000 0.289 295 S C -1.023 173.772 174.600 0.325 0.000 1.149 295 S CA -0.710 57.640 58.200 0.250 0.000 0.850 295 S CB 1.248 64.547 63.200 0.165 0.000 1.151 295 S HN 0.624 nan 8.310 nan 0.000 0.491 296 F N -1.203 118.779 119.950 0.053 0.000 2.664 296 F HA 0.887 5.414 4.527 -0.000 0.000 0.317 296 F C -0.798 174.826 175.800 -0.294 0.000 1.108 296 F CA -1.233 56.647 58.000 -0.199 0.000 0.957 296 F CB 1.344 39.972 39.000 -0.621 0.000 1.365 296 F HN 0.988 nan 8.300 nan 0.000 0.475 297 R N 2.062 122.340 120.500 -0.369 0.000 2.795 297 R HA 0.851 5.191 4.340 -0.000 0.000 0.275 297 R C -1.575 174.444 176.300 -0.468 0.000 0.981 297 R CA -0.966 54.664 56.100 -0.783 0.000 0.917 297 R CB 2.553 31.973 30.300 -1.468 0.000 1.202 297 R HN 1.011 nan 8.270 nan 0.000 0.469 298 I N -0.787 119.452 120.570 -0.552 0.000 2.474 298 I HA 0.536 4.706 4.170 -0.000 0.000 0.294 298 I C -1.103 174.874 176.117 -0.233 0.000 1.005 298 I CA -0.714 60.318 61.300 -0.446 0.000 1.113 298 I CB 2.565 39.976 38.000 -0.981 0.000 1.289 298 I HN 0.520 nan 8.210 nan 0.000 0.436 299 T N 7.420 121.992 114.554 0.031 0.000 2.792 299 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 299 T C -0.119 174.713 174.700 0.219 0.000 0.990 299 T CA -0.447 61.697 62.100 0.073 0.000 0.960 299 T CB 1.505 70.381 68.868 0.014 0.000 0.939 299 T HN 0.654 nan 8.240 nan 0.000 0.439 300 I N 0.615 121.300 120.570 0.192 0.000 2.910 300 I HA 0.743 4.913 4.170 -0.000 0.000 0.310 300 I C -0.974 175.235 176.117 0.154 0.000 1.043 300 I CA -1.417 59.979 61.300 0.159 0.000 1.053 300 I CB 1.377 39.511 38.000 0.222 0.000 1.242 300 I HN 0.411 nan 8.210 nan 0.000 0.452 301 L N 2.086 123.348 121.223 0.065 0.000 2.335 301 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 301 L C -1.621 175.117 176.870 -0.220 0.000 1.016 301 L CA -1.761 53.086 54.840 0.011 0.000 0.805 301 L CB 1.411 43.438 42.059 -0.053 0.000 1.311 301 L HN 0.414 nan 8.230 nan 0.000 0.456 302 P HA -0.130 nan 4.420 nan 0.000 0.222 302 P C 0.880 177.883 177.300 -0.496 0.000 1.147 302 P CA 1.055 63.564 63.100 -0.985 0.000 0.790 302 P CB 0.303 31.762 31.700 -0.401 0.000 0.780 303 Q N -0.583 118.937 119.800 -0.466 0.000 2.364 303 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 303 Q C 2.129 177.988 176.000 -0.235 0.000 0.970 303 Q CA 1.366 56.829 55.803 -0.566 0.000 0.888 303 Q CB -0.369 27.911 28.738 -0.763 0.000 0.951 303 Q HN 0.284 nan 8.270 nan 0.000 0.469 304 Q N -1.704 117.989 119.800 -0.179 0.000 2.200 304 Q HA -0.019 4.321 4.340 -0.000 0.000 0.197 304 Q C 1.174 177.195 176.000 0.035 0.000 0.953 304 Q CA 0.882 56.662 55.803 -0.040 0.000 0.851 304 Q CB 0.046 28.793 28.738 0.015 0.000 0.938 304 Q HN 0.666 nan 8.270 nan 0.000 0.488 305 Y N -1.299 119.016 120.300 0.025 0.000 2.490 305 Y HA 0.390 4.940 4.550 -0.000 0.000 0.281 305 Y C -0.228 175.673 175.900 0.001 0.000 1.174 305 Y CA -0.235 57.858 58.100 -0.011 0.000 1.295 305 Y CB -0.108 38.330 38.460 -0.036 0.000 1.062 305 Y HN -0.168 nan 8.280 nan 0.000 0.522 306 L N 3.103 124.326 121.223 -0.000 0.000 2.277 306 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 306 L C -0.011 177.002 176.870 0.238 0.000 1.028 306 L CA -0.672 54.225 54.840 0.096 0.000 0.835 306 L CB 1.291 43.252 42.059 -0.165 0.000 1.215 306 L HN 0.102 nan 8.230 nan 0.000 0.425 307 R N 5.061 125.719 120.500 0.264 0.000 2.267 307 R HA 0.338 4.678 4.340 -0.000 0.000 0.319 307 R C -2.425 174.061 176.300 0.311 0.000 1.067 307 R CA -1.419 54.828 56.100 0.246 0.000 0.936 307 R CB 0.969 31.355 30.300 0.143 0.000 1.006 307 R HN 0.216 nan 8.270 nan 0.000 0.452 308 P HA -0.019 nan 4.420 nan 0.000 0.268 308 P C -1.268 176.021 177.300 -0.018 0.000 1.204 308 P CA -0.159 62.968 63.100 0.044 0.000 0.768 308 P CB 0.999 32.741 31.700 0.070 0.000 0.842 309 V N -0.470 119.383 119.914 -0.100 0.000 2.932 309 V HA 0.566 4.686 4.120 -0.000 0.000 0.307 309 V C -0.537 175.511 176.094 -0.078 0.000 1.147 309 V CA -1.292 60.976 62.300 -0.054 0.000 0.951 309 V CB 2.087 33.900 31.823 -0.017 0.000 1.031 309 V HN 0.197 nan 8.190 nan 0.000 0.426 310 E N 2.147 122.321 120.200 -0.044 0.000 2.360 310 E HA 0.268 4.618 4.350 -0.000 0.000 0.269 310 E C -0.215 176.362 176.600 -0.039 0.000 1.022 310 E CA 0.173 56.551 56.400 -0.037 0.000 0.887 310 E CB 0.937 30.626 29.700 -0.019 0.000 0.990 310 E HN 0.915 nan 8.360 nan 0.000 0.426 311 D N 2.379 122.754 120.400 -0.041 0.000 2.478 311 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 311 D C 1.393 177.678 176.300 -0.026 0.000 1.154 311 D CA 0.559 54.537 54.000 -0.037 0.000 0.874 311 D CB 0.915 41.695 40.800 -0.034 0.000 1.198 311 D HN 0.280 nan 8.370 nan 0.000 0.455 312 V N 2.414 122.314 119.914 -0.024 0.000 2.233 312 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 312 V C 1.491 177.576 176.094 -0.014 0.000 1.063 312 V CA 2.322 64.612 62.300 -0.016 0.000 1.032 312 V CB -1.518 30.296 31.823 -0.015 0.000 0.645 312 V HN 0.609 nan 8.190 nan 0.000 0.446 313 A N 0.793 123.604 122.820 -0.015 0.000 3.585 313 A HA 0.584 4.904 4.320 -0.000 0.000 0.191 313 A C 1.018 178.594 177.584 -0.013 0.000 1.981 313 A CA 0.983 53.013 52.037 -0.012 0.000 1.145 313 A CB -0.473 18.520 19.000 -0.011 0.000 1.217 313 A HN 1.095 nan 8.150 nan 0.000 0.404 314 T N -1.664 112.882 114.554 -0.012 0.000 2.991 314 T HA 0.625 4.975 4.350 -0.000 0.000 0.303 314 T C -0.727 173.967 174.700 -0.011 0.000 1.015 314 T CA 0.121 62.215 62.100 -0.011 0.000 1.007 314 T CB 1.157 70.020 68.868 -0.009 0.000 1.034 314 T HN 1.656 nan 8.240 nan 0.000 0.446 315 S N 1.989 117.683 115.700 -0.011 0.000 2.615 315 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 315 S C -0.055 174.541 174.600 -0.005 0.000 1.146 315 S CA -0.957 57.239 58.200 -0.007 0.000 0.818 315 S CB 1.387 64.582 63.200 -0.008 0.000 1.111 315 S HN 0.527 nan 8.310 nan 0.000 0.465 316 Q N 0.282 120.083 119.800 0.001 0.000 2.424 316 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 316 Q C -0.655 175.354 176.000 0.014 0.000 0.933 316 Q CA 0.357 56.162 55.803 0.003 0.000 0.929 316 Q CB -0.562 28.180 28.738 0.006 0.000 1.037 316 Q HN 0.692 nan 8.270 nan 0.000 0.511 317 D N 2.637 123.047 120.400 0.017 0.000 2.629 317 D HA -0.048 4.592 4.640 -0.000 0.000 0.228 317 D C -0.543 175.771 176.300 0.024 0.000 1.127 317 D CA 0.889 54.908 54.000 0.033 0.000 0.855 317 D CB 0.388 41.193 40.800 0.009 0.000 1.180 317 D HN -0.093 nan 8.370 nan 0.000 0.484 318 D N 1.677 122.124 120.400 0.078 0.000 2.317 318 D HA 0.244 4.884 4.640 -0.000 0.000 0.234 318 D C -0.441 175.834 176.300 -0.042 0.000 1.112 318 D CA -0.277 53.737 54.000 0.023 0.000 0.840 318 D CB 0.539 41.459 40.800 0.200 0.000 1.078 318 D HN 0.211 nan 8.370 nan 0.000 0.486 319 C N 2.739 121.842 119.300 -0.328 0.000 2.529 319 C HA 0.725 5.184 4.460 -0.000 0.000 0.329 319 C C -0.634 174.025 174.990 -0.551 0.000 1.194 319 C CA -0.790 58.068 59.018 -0.266 0.000 1.779 319 C CB 0.184 27.843 27.740 -0.136 0.000 2.322 319 C HN 0.544 nan 8.230 nan 0.000 0.500 320 Y N -0.550 119.803 120.300 0.089 0.000 2.625 320 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 320 Y C -0.142 175.854 175.900 0.160 0.000 1.123 320 Y CA -1.051 57.132 58.100 0.138 0.000 1.046 320 Y CB 1.179 39.754 38.460 0.191 0.000 1.299 320 Y HN 0.437 nan 8.280 nan 0.000 0.464 321 K N 0.960 121.555 120.400 0.326 0.000 2.259 321 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 321 K C -1.546 175.185 176.600 0.219 0.000 0.942 321 K CA -0.970 55.456 56.287 0.232 0.000 0.816 321 K CB 2.120 34.700 32.500 0.133 0.000 1.155 321 K HN 0.560 nan 8.250 nan 0.000 0.428 322 F N 2.053 121.888 119.950 -0.192 0.000 2.494 322 F HA 0.153 4.680 4.527 -0.000 0.000 0.369 322 F C 0.468 176.241 175.800 -0.046 0.000 1.098 322 F CA -0.492 57.342 58.000 -0.277 0.000 1.154 322 F CB 0.426 38.902 39.000 -0.874 0.000 1.103 322 F HN 0.608 nan 8.300 nan 0.000 0.549 323 A N 8.052 130.769 122.820 -0.172 0.000 2.734 323 A HA 0.386 4.706 4.320 -0.000 0.000 0.279 323 A C 0.101 177.513 177.584 -0.288 0.000 1.386 323 A CA -0.197 51.750 52.037 -0.149 0.000 0.987 323 A CB -1.186 17.812 19.000 -0.003 0.000 1.041 323 A HN 0.634 nan 8.150 nan 0.000 0.569 324 I N 0.971 121.152 120.570 -0.650 0.000 2.465 324 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 324 I C -0.060 176.006 176.117 -0.084 0.000 1.014 324 I CA -0.380 60.652 61.300 -0.447 0.000 1.093 324 I CB 2.322 39.894 38.000 -0.714 0.000 1.267 324 I HN 0.315 nan 8.210 nan 0.000 0.431 325 S N 4.330 120.016 115.700 -0.023 0.000 2.638 325 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 325 S C -0.997 173.226 174.600 -0.628 0.000 1.157 325 S CA -0.997 57.039 58.200 -0.273 0.000 0.826 325 S CB 1.901 64.992 63.200 -0.181 0.000 1.139 325 S HN 0.648 nan 8.310 nan 0.000 0.474 326 Q N 0.503 119.622 119.800 -1.135 0.000 2.259 326 Q HA 0.696 5.036 4.340 -0.000 0.000 0.246 326 Q C -0.446 175.368 176.000 -0.310 0.000 0.920 326 Q CA -0.549 54.802 55.803 -0.752 0.000 0.895 326 Q CB 1.266 29.542 28.738 -0.770 0.000 1.220 326 Q HN 0.629 nan 8.270 nan 0.000 0.439 327 S N 0.517 116.117 115.700 -0.168 0.000 2.566 327 S HA 0.416 4.886 4.470 -0.000 0.000 0.298 327 S C -0.023 174.525 174.600 -0.088 0.000 1.083 327 S CA -0.180 57.951 58.200 -0.116 0.000 0.978 327 S CB 1.692 64.831 63.200 -0.101 0.000 1.073 327 S HN 0.765 nan 8.310 nan 0.000 0.491 328 S N 0.713 116.358 115.700 -0.090 0.000 2.559 328 S HA 0.117 4.587 4.470 -0.000 0.000 0.226 328 S C 0.772 175.281 174.600 -0.153 0.000 1.000 328 S CA 0.383 58.530 58.200 -0.088 0.000 0.948 328 S CB -0.152 63.018 63.200 -0.050 0.000 0.870 328 S HN 0.873 nan 8.310 nan 0.000 0.497 329 T N -0.977 113.483 114.554 -0.156 0.000 3.269 329 T HA 0.625 4.975 4.350 -0.000 0.000 0.269 329 T C 0.905 175.467 174.700 -0.229 0.000 0.993 329 T CA 0.052 62.037 62.100 -0.191 0.000 0.909 329 T CB -0.154 68.621 68.868 -0.154 0.000 1.115 329 T HN 1.182 nan 8.240 nan 0.000 0.543 330 G N 1.151 109.809 108.800 -0.237 0.000 2.660 330 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.247 330 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.247 330 G C -0.443 174.390 174.900 -0.111 0.000 1.328 330 G CA -0.646 44.340 45.100 -0.190 0.000 0.884 330 G HN 0.522 nan 8.290 nan 0.000 0.531 331 T N 0.180 114.695 114.554 -0.066 0.000 2.869 331 T HA 0.525 4.875 4.350 -0.000 0.000 0.295 331 T C 0.251 174.914 174.700 -0.063 0.000 0.987 331 T CA 0.059 62.137 62.100 -0.037 0.000 1.109 331 T CB 1.424 70.293 68.868 0.002 0.000 0.932 331 T HN 1.137 nan 8.240 nan 0.000 0.518 332 V N 4.879 124.762 119.914 -0.051 0.000 2.443 332 V HA 0.337 4.457 4.120 -0.000 0.000 0.293 332 V C -0.090 176.000 176.094 -0.006 0.000 1.021 332 V CA -0.741 61.532 62.300 -0.046 0.000 0.848 332 V CB 1.472 33.256 31.823 -0.065 0.000 0.998 332 V HN 0.903 nan 8.190 nan 0.000 0.424 333 M N 4.575 124.189 119.600 0.023 0.000 2.435 333 M HA 0.398 4.878 4.480 -0.000 0.000 0.344 333 M C 0.941 177.290 176.300 0.082 0.000 1.329 333 M CA 0.144 55.478 55.300 0.056 0.000 1.320 333 M CB 0.558 33.206 32.600 0.080 0.000 1.309 333 M HN 0.810 nan 8.290 nan 0.000 0.451 334 G N 0.925 109.764 108.800 0.065 0.000 2.525 334 G HA2 0.492 4.452 3.960 -0.000 0.000 0.287 334 G HA3 0.492 4.452 3.960 -0.000 0.000 0.287 334 G C 0.901 175.860 174.900 0.097 0.000 1.350 334 G CA -0.054 45.089 45.100 0.071 0.000 1.039 334 G HN 0.721 nan 8.290 nan 0.000 0.513 335 A N -1.288 121.593 122.820 0.102 0.000 1.927 335 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 335 A C 2.525 180.181 177.584 0.121 0.000 1.185 335 A CA 2.205 54.318 52.037 0.126 0.000 0.639 335 A CB -0.831 18.289 19.000 0.199 0.000 0.820 335 A HN 0.571 nan 8.150 nan 0.000 0.451 336 V N 0.224 120.205 119.914 0.112 0.000 2.490 336 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 336 V C 2.302 178.467 176.094 0.119 0.000 1.061 336 V CA 1.771 64.134 62.300 0.105 0.000 1.064 336 V CB -0.484 31.392 31.823 0.089 0.000 0.670 336 V HN 0.546 nan 8.190 nan 0.000 0.461 337 I N -1.061 119.598 120.570 0.147 0.000 2.400 337 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 337 I C 2.308 178.617 176.117 0.319 0.000 1.109 337 I CA 1.432 62.872 61.300 0.233 0.000 1.425 337 I CB -1.001 37.122 38.000 0.206 0.000 1.094 337 I HN 0.292 nan 8.210 nan 0.000 0.425 338 M N 0.220 119.956 119.600 0.226 0.000 2.279 338 M HA -0.174 4.306 4.480 -0.000 0.000 0.264 338 M C 1.840 178.198 176.300 0.096 0.000 1.062 338 M CA 1.380 56.800 55.300 0.201 0.000 1.099 338 M CB -0.511 32.150 32.600 0.102 0.000 1.394 338 M HN 0.217 nan 8.290 nan 0.000 0.426 339 E N 0.094 120.315 120.200 0.034 0.000 2.333 339 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 339 E C 1.963 178.506 176.600 -0.094 0.000 1.007 339 E CA 0.827 57.206 56.400 -0.036 0.000 0.845 339 E CB -0.110 29.592 29.700 0.004 0.000 0.766 339 E HN 0.620 nan 8.360 nan 0.000 0.507 340 G N -0.305 108.359 108.800 -0.228 0.000 2.838 340 G HA2 0.082 4.042 3.960 -0.000 0.000 0.210 340 G HA3 0.082 4.042 3.960 -0.000 0.000 0.210 340 G C 0.162 174.419 174.900 -1.071 0.000 1.153 340 G CA -0.098 44.580 45.100 -0.702 0.000 0.778 340 G HN -0.014 nan 8.290 nan 0.000 0.539 341 F N -1.990 117.986 119.950 0.044 0.000 2.603 341 F HA 0.510 5.037 4.527 -0.000 0.000 0.317 341 F C -0.907 174.930 175.800 0.063 0.000 1.066 341 F CA -1.856 56.182 58.000 0.063 0.000 0.941 341 F CB 1.397 40.479 39.000 0.137 0.000 1.291 341 F HN -0.098 nan 8.300 nan 0.000 0.472 342 Y N 2.117 122.460 120.300 0.071 0.000 2.341 342 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 342 Y C -1.042 174.711 175.900 -0.244 0.000 0.997 342 Y CA -1.569 56.485 58.100 -0.078 0.000 1.149 342 Y CB 0.776 39.190 38.460 -0.077 0.000 1.171 342 Y HN 0.313 nan 8.280 nan 0.000 0.494 343 V N 7.412 127.002 119.914 -0.539 0.000 2.384 343 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 343 V C -0.639 174.834 176.094 -1.034 0.000 1.020 343 V CA -1.040 60.716 62.300 -0.907 0.000 0.850 343 V CB 1.392 32.715 31.823 -0.833 0.000 0.987 343 V HN 0.555 nan 8.190 nan 0.000 0.436 344 V N 5.558 124.795 119.914 -1.127 0.000 2.350 344 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 344 V C -0.415 175.136 176.094 -0.905 0.000 1.028 344 V CA -0.265 61.508 62.300 -0.879 0.000 0.860 344 V CB 0.968 32.400 31.823 -0.652 0.000 0.990 344 V HN 0.711 nan 8.190 nan 0.000 0.453 345 F N 2.903 122.323 119.950 -0.884 0.000 2.384 345 F HA 0.286 4.813 4.527 -0.000 0.000 0.359 345 F C 0.819 176.244 175.800 -0.625 0.000 1.143 345 F CA -0.441 56.985 58.000 -0.957 0.000 1.216 345 F CB 0.480 38.368 39.000 -1.853 0.000 1.512 345 F HN 0.421 nan 8.300 nan 0.000 0.573 346 D N 3.060 123.331 120.400 -0.216 0.000 2.517 346 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 346 D C 1.408 177.718 176.300 0.017 0.000 1.158 346 D CA 0.103 54.049 54.000 -0.089 0.000 0.992 346 D CB 0.267 41.023 40.800 -0.074 0.000 1.058 346 D HN 0.452 nan 8.370 nan 0.000 0.516 347 R N 1.538 122.080 120.500 0.071 0.000 2.096 347 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 347 R C 2.103 178.507 176.300 0.173 0.000 1.127 347 R CA 1.359 57.595 56.100 0.226 0.000 0.968 347 R CB 0.004 30.473 30.300 0.282 0.000 0.861 347 R HN 0.347 nan 8.270 nan 0.000 0.440 348 A N 1.271 124.162 122.820 0.119 0.000 1.908 348 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 348 A C 1.770 179.381 177.584 0.046 0.000 1.181 348 A CA 1.309 53.399 52.037 0.088 0.000 0.627 348 A CB -0.219 18.823 19.000 0.071 0.000 0.818 348 A HN 0.224 nan 8.150 nan 0.000 0.445 349 R N -1.389 119.116 120.500 0.008 0.000 2.427 349 R HA 0.200 4.540 4.340 -0.000 0.000 0.262 349 R C -0.012 176.286 176.300 -0.002 0.000 0.943 349 R CA 0.201 56.283 56.100 -0.029 0.000 1.081 349 R CB 0.013 30.244 30.300 -0.115 0.000 1.166 349 R HN 0.492 nan 8.270 nan 0.000 0.534 350 K N 2.029 122.462 120.400 0.055 0.000 3.278 350 K HA -0.236 4.084 4.320 -0.000 0.000 0.270 350 K C -1.077 175.578 176.600 0.093 0.000 0.955 350 K CA 0.819 57.162 56.287 0.093 0.000 0.723 350 K CB -0.654 31.882 32.500 0.060 0.000 1.382 350 K HN 0.453 nan 8.250 nan 0.000 0.461 351 R N -0.118 120.433 120.500 0.086 0.000 2.710 351 R HA 0.599 4.939 4.340 -0.000 0.000 0.270 351 R C -0.881 175.477 176.300 0.098 0.000 1.021 351 R CA -1.160 55.007 56.100 0.112 0.000 0.889 351 R CB 1.120 31.460 30.300 0.066 0.000 1.243 351 R HN 0.071 nan 8.270 nan 0.000 0.464 352 I N 1.295 121.925 120.570 0.100 0.000 2.406 352 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 352 I C 0.098 176.109 176.117 -0.177 0.000 0.999 352 I CA -0.916 60.267 61.300 -0.195 0.000 1.124 352 I CB 2.209 40.026 38.000 -0.304 0.000 1.289 352 I HN 0.874 nan 8.210 nan 0.000 0.441 353 G N 5.420 113.866 108.800 -0.589 0.000 2.371 353 G HA2 0.707 4.667 3.960 -0.000 0.000 0.326 353 G HA3 0.707 4.667 3.960 -0.000 0.000 0.326 353 G C -1.291 173.054 174.900 -0.924 0.000 1.127 353 G CA -0.220 44.254 45.100 -1.043 0.000 0.885 353 G HN 0.328 nan 8.290 nan 0.000 0.477 354 F N 0.540 120.129 119.950 -0.602 0.000 2.540 354 F HA 0.731 5.258 4.527 -0.000 0.000 0.317 354 F C 0.410 176.048 175.800 -0.271 0.000 1.104 354 F CA -0.616 57.157 58.000 -0.378 0.000 0.913 354 F CB 2.696 41.527 39.000 -0.282 0.000 1.170 354 F HN 0.704 nan 8.300 nan 0.000 0.450 355 A N 1.684 124.532 122.820 0.046 0.000 2.539 355 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 355 A C -1.349 176.438 177.584 0.338 0.000 1.073 355 A CA -0.851 51.262 52.037 0.127 0.000 0.700 355 A CB 1.178 20.095 19.000 -0.138 0.000 1.296 355 A HN 0.461 nan 8.150 nan 0.000 0.405 356 V N 1.795 121.891 119.914 0.303 0.000 2.540 356 V HA 0.193 4.313 4.120 -0.000 0.000 0.297 356 V C 1.207 177.399 176.094 0.162 0.000 1.024 356 V CA 0.525 62.916 62.300 0.152 0.000 1.105 356 V CB 1.083 32.939 31.823 0.056 0.000 0.938 356 V HN 0.928 nan 8.190 nan 0.000 0.482 357 S N 4.253 119.989 115.700 0.061 0.000 2.548 357 S HA 0.375 4.845 4.470 -0.000 0.000 0.277 357 S C 1.266 175.965 174.600 0.165 0.000 1.315 357 S CA -0.176 58.098 58.200 0.124 0.000 1.050 357 S CB 1.232 64.466 63.200 0.057 0.000 0.918 357 S HN 1.003 nan 8.310 nan 0.000 0.497 358 A N 3.307 126.175 122.820 0.080 0.000 2.216 358 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 358 A C 1.714 179.304 177.584 0.011 0.000 1.160 358 A CA 1.060 53.117 52.037 0.035 0.000 0.725 358 A CB -1.106 17.873 19.000 -0.034 0.000 0.784 358 A HN 1.272 nan 8.150 nan 0.000 0.472 359 c N -0.895 117.716 118.600 0.017 0.000 2.976 359 c HA 0.396 4.966 4.570 -0.000 0.000 0.274 359 c C 0.700 174.777 174.090 -0.023 0.000 1.487 359 c CA -0.381 55.933 56.329 -0.025 0.000 1.789 359 c CB -1.840 40.648 42.510 -0.037 0.000 2.771 359 c HN 0.649 nan 8.230 nan 0.000 0.551 360 H N 0.315 119.352 119.070 -0.055 0.000 2.615 360 H HA 0.561 5.117 4.556 -0.000 0.000 0.363 360 H C -0.790 174.523 175.328 -0.025 0.000 1.148 360 H CA -0.172 55.824 56.048 -0.086 0.000 1.401 360 H CB 0.999 30.658 29.762 -0.172 0.000 1.461 360 H HN 0.163 nan 8.280 nan 0.000 0.588 361 V N 5.373 125.226 119.914 -0.102 0.000 2.546 361 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 361 V C 0.555 176.533 176.094 -0.193 0.000 1.050 361 V CA -0.045 62.116 62.300 -0.232 0.000 0.981 361 V CB 0.526 32.228 31.823 -0.201 0.000 0.990 361 V HN 1.057 nan 8.190 nan 0.000 0.474 362 H N 2.362 121.215 119.070 -0.361 0.000 2.950 362 H HA 0.616 5.172 4.556 0.000 0.000 0.272 362 H C -1.600 173.537 175.328 -0.318 0.000 1.495 362 H CA -0.839 55.023 56.048 -0.310 0.000 1.183 362 H CB 1.735 31.388 29.762 -0.181 0.000 1.867 362 H HN 0.646 nan 8.280 nan 0.000 0.597 363 D N -1.214 119.118 120.400 -0.113 0.000 2.687 363 D HA 0.131 4.771 4.640 -0.000 0.000 0.264 363 D C 0.738 177.012 176.300 -0.043 0.000 1.091 363 D CA -0.813 53.095 54.000 -0.153 0.000 1.123 363 D CB 1.430 42.185 40.800 -0.076 0.000 1.407 363 D HN 0.675 nan 8.370 nan 0.000 0.591 364 E N -1.287 118.752 120.200 -0.267 0.000 2.347 364 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 364 E C 0.690 177.028 176.600 -0.438 0.000 1.008 364 E CA 0.572 56.737 56.400 -0.391 0.000 0.852 364 E CB -0.093 29.247 29.700 -0.601 0.000 0.783 364 E HN 0.516 nan 8.360 nan 0.000 0.505 365 F N -0.001 119.988 119.950 0.065 0.000 2.619 365 F HA 0.275 4.802 4.527 -0.000 0.000 0.293 365 F C 0.927 176.758 175.800 0.051 0.000 1.119 365 F CA 0.085 58.119 58.000 0.055 0.000 1.445 365 F CB 0.504 39.538 39.000 0.058 0.000 1.119 365 F HN -0.291 nan 8.300 nan 0.000 0.573 366 R N -0.478 120.133 120.500 0.186 0.000 2.698 366 R HA 0.521 4.861 4.340 -0.000 0.000 0.275 366 R C -0.830 175.510 176.300 0.067 0.000 1.001 366 R CA -0.591 55.582 56.100 0.121 0.000 0.896 366 R CB 2.168 32.550 30.300 0.136 0.000 1.218 366 R HN -0.021 nan 8.270 nan 0.000 0.462 367 T N -1.875 112.687 114.554 0.013 0.000 2.901 367 T HA 0.744 5.094 4.350 -0.000 0.000 0.293 367 T C -0.001 174.675 174.700 -0.040 0.000 1.084 367 T CA -0.877 61.222 62.100 -0.002 0.000 1.008 367 T CB 1.855 70.633 68.868 -0.150 0.000 1.170 367 T HN 0.638 nan 8.240 nan 0.000 0.509 368 A N 0.632 123.300 122.820 -0.253 0.000 2.366 368 A HA 0.799 5.119 4.320 -0.000 0.000 0.250 368 A C 0.479 177.939 177.584 -0.207 0.000 1.099 368 A CA -0.123 51.687 52.037 -0.378 0.000 0.794 368 A CB -0.521 17.932 19.000 -0.911 0.000 1.056 368 A HN 1.863 nan 8.150 nan 0.000 0.499 369 A N -0.623 122.199 122.820 0.004 0.000 2.606 369 A HA 0.628 4.948 4.320 -0.000 0.000 0.293 369 A C -1.385 176.303 177.584 0.174 0.000 1.082 369 A CA -0.372 51.707 52.037 0.071 0.000 0.685 369 A CB 1.376 20.393 19.000 0.028 0.000 1.284 369 A HN 1.413 nan 8.150 nan 0.000 0.408 370 V N 1.758 121.748 119.914 0.127 0.000 2.447 370 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 370 V C -0.583 175.478 176.094 -0.054 0.000 1.021 370 V CA -0.245 62.093 62.300 0.064 0.000 0.850 370 V CB 1.144 33.072 31.823 0.175 0.000 1.005 370 V HN 0.929 nan 8.190 nan 0.000 0.426 371 E N 2.449 122.523 120.200 -0.210 0.000 2.317 371 E HA 0.858 5.208 4.350 -0.000 0.000 0.270 371 E C -0.012 176.190 176.600 -0.663 0.000 0.885 371 E CA -0.654 55.566 56.400 -0.300 0.000 0.760 371 E CB 2.906 32.570 29.700 -0.060 0.000 1.227 371 E HN 0.844 nan 8.360 nan 0.000 0.434 372 G N 1.708 109.930 108.800 -0.964 0.000 2.495 372 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 372 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 372 G C -2.955 171.547 174.900 -0.664 0.000 1.397 372 G CA -0.783 43.519 45.100 -1.331 0.000 0.790 372 G HN 0.375 nan 8.290 nan 0.000 0.486 373 P HA 0.782 nan 4.420 nan 0.000 0.285 373 P C -1.631 175.294 177.300 -0.625 0.000 1.285 373 P CA -0.672 62.193 63.100 -0.391 0.000 0.854 373 P CB 1.796 33.563 31.700 0.112 0.000 1.180 374 F N -1.078 118.892 119.950 0.033 0.000 2.540 374 F HA 0.277 4.804 4.527 -0.000 0.000 0.317 374 F C 0.186 176.023 175.800 0.061 0.000 1.104 374 F CA -1.136 56.899 58.000 0.058 0.000 0.913 374 F CB 2.012 41.078 39.000 0.111 0.000 1.170 374 F HN -0.092 nan 8.300 nan 0.000 0.450 375 V N 2.771 122.807 119.914 0.203 0.000 2.415 375 V HA 0.284 4.404 4.120 -0.000 0.000 0.267 375 V C -0.122 176.041 176.094 0.116 0.000 1.042 375 V CA 0.124 62.503 62.300 0.131 0.000 1.000 375 V CB 0.278 32.155 31.823 0.089 0.000 1.015 375 V HN 0.831 nan 8.190 nan 0.000 0.478 376 T N 6.553 121.167 114.554 0.099 0.000 2.876 376 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 376 T C -0.442 174.286 174.700 0.046 0.000 1.014 376 T CA -0.548 61.585 62.100 0.055 0.000 0.986 376 T CB 1.692 70.591 68.868 0.052 0.000 1.021 376 T HN 0.306 nan 8.240 nan 0.000 0.458 377 L N 1.286 122.524 121.223 0.025 0.000 2.313 377 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 377 L C 0.134 177.015 176.870 0.019 0.000 1.010 377 L CA -1.091 53.764 54.840 0.024 0.000 0.814 377 L CB 0.841 42.910 42.059 0.017 0.000 1.304 377 L HN 0.732 nan 8.230 nan 0.000 0.441 378 D N 1.527 121.939 120.400 0.021 0.000 2.692 378 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 378 D C 1.060 177.374 176.300 0.024 0.000 1.172 378 D CA 0.723 54.734 54.000 0.019 0.000 0.636 378 D CB -0.315 40.490 40.800 0.009 0.000 1.028 378 D HN 0.610 nan 8.370 nan 0.000 0.419 379 M N -0.451 119.169 119.600 0.033 0.000 2.319 379 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 379 M C 2.205 178.533 176.300 0.046 0.000 1.068 379 M CA 1.139 56.463 55.300 0.040 0.000 1.118 379 M CB -0.082 32.547 32.600 0.049 0.000 1.395 379 M HN 0.092 nan 8.290 nan 0.000 0.435 380 E N 0.831 121.057 120.200 0.043 0.000 2.265 380 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 380 E C 0.977 177.602 176.600 0.042 0.000 0.996 380 E CA 0.966 57.393 56.400 0.044 0.000 0.832 380 E CB 0.080 29.801 29.700 0.035 0.000 0.756 380 E HN 0.413 nan 8.360 nan 0.000 0.491 381 D N -0.141 120.279 120.400 0.033 0.000 2.350 381 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 381 D C 1.478 177.803 176.300 0.041 0.000 0.968 381 D CA 0.517 54.533 54.000 0.028 0.000 0.894 381 D CB 0.005 40.813 40.800 0.014 0.000 0.909 381 D HN 0.339 nan 8.370 nan 0.000 0.520 382 C N 0.568 119.900 119.300 0.054 0.000 2.485 382 C HA 0.179 4.639 4.460 -0.000 0.000 0.277 382 C C 1.699 176.756 174.990 0.112 0.000 1.376 382 C CA -0.413 58.648 59.018 0.072 0.000 1.759 382 C CB -0.921 26.866 27.740 0.080 0.000 1.970 382 C HN 0.198 nan 8.230 nan 0.000 0.509 383 G N -0.822 108.044 108.800 0.109 0.000 2.491 383 G HA2 0.338 4.298 3.960 -0.000 0.000 0.242 383 G HA3 0.338 4.298 3.960 -0.000 0.000 0.242 383 G C -0.987 174.026 174.900 0.188 0.000 1.266 383 G CA 0.151 45.337 45.100 0.144 0.000 0.844 383 G HN 0.441 nan 8.290 nan 0.000 0.571 384 Y N 1.704 122.061 120.300 0.095 0.000 2.420 384 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 384 Y C 0.094 176.047 175.900 0.089 0.000 1.094 384 Y CA -1.070 57.093 58.100 0.105 0.000 1.126 384 Y CB 1.538 40.091 38.460 0.155 0.000 1.217 384 Y HN 0.537 nan 8.280 nan 0.000 0.462 385 N N 0.000 118.226 118.700 -0.791 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.721 53.050 -0.547 0.000 0.885 385 N CB 0.000 38.322 38.487 -0.274 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667