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 2d2i_1_O DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYTLDQRI LDASHRDLRR DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 T N 2.709 117.255 114.554 -0.013 0.000 2.908 2 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 2 T C 0.407 175.092 174.700 -0.025 0.000 1.019 2 T CA 0.113 62.207 62.100 -0.011 0.000 1.152 2 T CB -0.209 68.665 68.868 0.010 0.000 0.966 2 T HN 0.508 nan 8.240 nan 0.000 0.540 3 I N 2.562 123.106 120.570 -0.042 0.000 2.664 3 I HA 0.624 4.794 4.170 -0.000 0.000 0.308 3 I C 0.139 176.211 176.117 -0.075 0.000 0.984 3 I CA -1.415 59.850 61.300 -0.057 0.000 1.213 3 I CB 1.236 39.193 38.000 -0.072 0.000 1.379 3 I HN 0.484 nan 8.210 nan 0.000 0.501 4 R N 3.637 124.092 120.500 -0.075 0.000 2.202 4 R HA 0.574 4.914 4.340 -0.000 0.000 0.334 4 R C -1.011 175.194 176.300 -0.158 0.000 1.036 4 R CA -0.584 55.458 56.100 -0.096 0.000 0.878 4 R CB 1.552 31.821 30.300 -0.052 0.000 1.067 4 R HN 0.508 nan 8.270 nan 0.000 0.457 5 V N 1.998 121.786 119.914 -0.209 0.000 2.630 5 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 5 V C -0.037 175.878 176.094 -0.299 0.000 1.046 5 V CA -0.857 61.280 62.300 -0.272 0.000 0.934 5 V CB 1.773 33.419 31.823 -0.296 0.000 1.003 5 V HN 0.878 nan 8.190 nan 0.000 0.451 6 A N 4.641 127.226 122.820 -0.392 0.000 2.393 6 A HA 0.863 5.183 4.320 -0.000 0.000 0.306 6 A C -0.960 176.425 177.584 -0.332 0.000 1.050 6 A CA -0.539 51.252 52.037 -0.411 0.000 0.724 6 A CB 1.029 19.504 19.000 -0.874 0.000 1.248 6 A HN 0.748 nan 8.150 nan 0.000 0.424 7 I N 2.128 122.605 120.570 -0.155 0.000 2.321 7 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 7 I C -0.151 175.995 176.117 0.047 0.000 0.998 7 I CA -0.411 60.835 61.300 -0.089 0.000 1.227 7 I CB 1.524 39.556 38.000 0.054 0.000 1.368 7 I HN 0.673 nan 8.210 nan 0.000 0.466 8 N N 4.958 123.680 118.700 0.037 0.000 2.511 8 N HA 0.580 5.320 4.740 -0.000 0.000 0.249 8 N C -0.387 175.242 175.510 0.199 0.000 0.971 8 N CA -0.005 53.154 53.050 0.183 0.000 0.938 8 N CB 1.163 39.773 38.487 0.206 0.000 1.131 8 N HN 0.821 nan 8.380 nan 0.000 0.505 9 G N 2.859 111.803 108.800 0.241 0.000 2.826 9 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.623 9 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.623 9 G C -0.736 174.333 174.900 0.280 0.000 1.127 9 G CA -0.836 44.403 45.100 0.232 0.000 1.165 9 G HN 0.474 nan 8.290 nan 0.000 0.504 10 F N 3.440 123.456 119.950 0.110 0.000 2.871 10 F HA 0.514 5.041 4.527 -0.000 0.000 0.317 10 F C 1.198 177.062 175.800 0.106 0.000 1.193 10 F CA 0.055 58.122 58.000 0.112 0.000 1.311 10 F CB -0.146 38.928 39.000 0.124 0.000 1.380 10 F HN 0.581 nan 8.300 nan 0.000 0.557 11 G N 0.939 109.772 108.800 0.055 0.000 2.882 11 G HA2 0.142 4.102 3.960 -0.000 0.000 0.164 11 G HA3 0.142 4.102 3.960 -0.000 0.000 0.164 11 G C 1.117 175.977 174.900 -0.067 0.000 1.429 11 G CA -0.347 44.755 45.100 0.003 0.000 1.059 11 G HN 0.098 nan 8.290 nan 0.000 0.581 12 R N -0.541 119.955 120.500 -0.005 0.000 2.097 12 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 12 R C 2.445 178.758 176.300 0.022 0.000 1.135 12 R CA 1.004 57.109 56.100 0.008 0.000 0.934 12 R CB -1.109 29.221 30.300 0.049 0.000 0.846 12 R HN 0.403 nan 8.270 nan 0.000 0.431 13 I N 0.032 120.637 120.570 0.058 0.000 2.202 13 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 13 I C 2.459 178.632 176.117 0.093 0.000 1.091 13 I CA 1.505 62.870 61.300 0.108 0.000 1.368 13 I CB -1.929 36.162 38.000 0.150 0.000 1.058 13 I HN 0.228 nan 8.210 nan 0.000 0.410 14 G N 1.358 110.187 108.800 0.049 0.000 2.476 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 14 G C 1.870 176.773 174.900 0.004 0.000 1.164 14 G CA 0.613 45.762 45.100 0.081 0.000 0.768 14 G HN 0.351 nan 8.290 nan 0.000 0.560 15 R N 0.034 120.332 120.500 -0.337 0.000 2.090 15 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 15 R C 2.357 178.601 176.300 -0.093 0.000 1.110 15 R CA 0.872 56.704 56.100 -0.447 0.000 0.973 15 R CB -0.438 29.500 30.300 -0.603 0.000 0.869 15 R HN 0.319 nan 8.270 nan 0.000 0.440 16 N N 0.657 119.346 118.700 -0.018 0.000 2.120 16 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 16 N C 1.669 177.155 175.510 -0.040 0.000 1.024 16 N CA 1.185 54.248 53.050 0.021 0.000 0.852 16 N CB -0.137 38.395 38.487 0.075 0.000 1.003 16 N HN 0.104 nan 8.380 nan 0.000 0.424 17 F N 2.069 121.963 119.950 -0.093 0.000 2.134 17 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 17 F C 2.282 178.090 175.800 0.014 0.000 1.097 17 F CA 0.937 58.884 58.000 -0.088 0.000 1.264 17 F CB -0.469 38.500 39.000 -0.052 0.000 1.001 17 F HN -0.053 nan 8.300 nan 0.000 0.479 18 L N 0.293 121.681 121.223 0.275 0.000 1.989 18 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 18 L C 2.800 179.825 176.870 0.259 0.000 1.071 18 L CA 1.597 56.643 54.840 0.342 0.000 0.749 18 L CB -0.479 41.930 42.059 0.584 0.000 0.890 18 L HN 0.140 nan 8.230 nan 0.000 0.431 19 R N -1.100 119.429 120.500 0.049 0.000 2.081 19 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 19 R C 2.277 178.575 176.300 -0.003 0.000 1.131 19 R CA 1.763 57.790 56.100 -0.122 0.000 0.960 19 R CB -0.707 29.428 30.300 -0.276 0.000 0.856 19 R HN 0.491 nan 8.270 nan 0.000 0.436 20 C N -0.758 118.396 119.300 -0.243 0.000 2.425 20 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 20 C C 2.329 177.208 174.990 -0.185 0.000 1.280 20 C CA 0.109 58.890 59.018 -0.395 0.000 1.744 20 C CB -1.074 26.241 27.740 -0.709 0.000 1.989 20 C HN 0.662 nan 8.230 nan 0.000 0.491 21 W N 0.677 121.705 121.300 -0.453 0.000 2.354 21 W HA -0.093 4.567 4.660 -0.000 0.000 0.315 21 W C 2.105 178.476 176.519 -0.246 0.000 1.206 21 W CA 1.224 58.291 57.345 -0.464 0.000 1.290 21 W CB -1.048 27.995 29.460 -0.694 0.000 1.152 21 W HN 0.322 nan 8.180 nan 0.000 0.489 22 F N 0.766 120.598 119.950 -0.197 0.000 2.154 22 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 22 F C 2.575 178.267 175.800 -0.180 0.000 1.087 22 F CA 1.871 59.699 58.000 -0.286 0.000 1.274 22 F CB -1.016 38.043 39.000 0.098 0.000 1.009 22 F HN 0.028 nan 8.300 nan 0.000 0.485 23 G N -0.510 108.365 108.800 0.124 0.000 2.679 23 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 23 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 23 G C 0.843 175.746 174.900 0.005 0.000 1.137 23 G CA -0.118 45.048 45.100 0.110 0.000 0.787 23 G HN -0.080 nan 8.290 nan 0.000 0.534 24 R N 0.262 120.696 120.500 -0.110 0.000 2.594 24 R HA 0.197 4.536 4.340 -0.000 0.000 0.272 24 R C 1.568 177.800 176.300 -0.113 0.000 1.074 24 R CA -0.272 55.762 56.100 -0.111 0.000 1.105 24 R CB 0.803 31.021 30.300 -0.136 0.000 1.008 24 R HN 0.305 nan 8.270 nan 0.000 0.472 25 Q N 1.230 120.992 119.800 -0.064 0.000 1.993 25 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 25 Q C 0.082 176.042 176.000 -0.067 0.000 0.984 25 Q CA 1.537 57.309 55.803 -0.051 0.000 0.837 25 Q CB 0.011 28.733 28.738 -0.027 0.000 0.902 25 Q HN 0.476 nan 8.270 nan 0.000 0.423 26 N N -1.256 117.407 118.700 -0.061 0.000 2.571 26 N HA 0.570 5.310 4.740 -0.000 0.000 0.273 26 N C -1.235 174.253 175.510 -0.035 0.000 1.340 26 N CA -0.249 52.771 53.050 -0.051 0.000 0.789 26 N CB 2.331 40.801 38.487 -0.028 0.000 1.514 26 N HN 0.133 nan 8.380 nan 0.000 0.499 27 T N -1.037 113.518 114.554 0.002 0.000 2.830 27 T HA 0.253 4.603 4.350 -0.000 0.000 0.322 27 T C -1.699 173.048 174.700 0.079 0.000 1.501 27 T CA -0.431 61.716 62.100 0.080 0.000 1.036 27 T CB 1.015 70.030 68.868 0.245 0.000 1.379 27 T HN 0.354 nan 8.240 nan 0.000 0.493 28 D N 2.340 122.782 120.400 0.070 0.000 2.571 28 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 28 D C 0.039 176.353 176.300 0.022 0.000 1.267 28 D CA 0.100 54.118 54.000 0.031 0.000 0.823 28 D CB 0.602 41.398 40.800 -0.007 0.000 1.056 28 D HN 0.375 nan 8.370 nan 0.000 0.494 29 L N 0.325 121.591 121.223 0.071 0.000 2.322 29 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 29 L C -0.125 176.748 176.870 0.005 0.000 1.012 29 L CA -0.790 54.017 54.840 -0.054 0.000 0.815 29 L CB 1.985 43.894 42.059 -0.249 0.000 1.295 29 L HN -0.286 nan 8.230 nan 0.000 0.438 30 E N 1.137 121.240 120.200 -0.161 0.000 2.528 30 E HA 0.266 4.616 4.350 -0.000 0.000 0.277 30 E C -1.422 175.006 176.600 -0.286 0.000 0.980 30 E CA -0.407 55.938 56.400 -0.091 0.000 0.796 30 E CB 1.470 31.178 29.700 0.014 0.000 1.427 30 E HN 0.234 nan 8.360 nan 0.000 0.394 31 V N 4.708 124.252 119.914 -0.617 0.000 2.485 31 V HA 0.063 4.183 4.120 -0.000 0.000 0.287 31 V C 1.259 177.262 176.094 -0.151 0.000 1.022 31 V CA 0.621 62.662 62.300 -0.432 0.000 1.067 31 V CB 0.714 32.223 31.823 -0.523 0.000 0.967 31 V HN 0.641 nan 8.190 nan 0.000 0.479 32 V N 1.605 121.446 119.914 -0.121 0.000 3.432 32 V HA 0.827 4.947 4.120 -0.000 0.000 0.298 32 V C 0.434 176.482 176.094 -0.077 0.000 1.464 32 V CA 0.542 62.795 62.300 -0.078 0.000 1.046 32 V CB 0.146 31.920 31.823 -0.083 0.000 0.887 32 V HN 0.941 nan 8.190 nan 0.000 0.441 33 A N 0.218 123.014 122.820 -0.040 0.000 2.612 33 A HA 0.892 5.212 4.320 -0.000 0.000 0.293 33 A C -1.434 176.192 177.584 0.071 0.000 1.075 33 A CA -0.564 51.507 52.037 0.057 0.000 0.680 33 A CB 1.774 20.948 19.000 0.290 0.000 1.279 33 A HN 0.323 nan 8.150 nan 0.000 0.411 34 I N 1.391 122.030 120.570 0.116 0.000 2.571 34 I HA 0.284 4.453 4.170 -0.000 0.000 0.289 34 I C -0.789 175.429 176.117 0.169 0.000 1.115 34 I CA -0.601 60.734 61.300 0.059 0.000 1.045 34 I CB 2.380 40.246 38.000 -0.222 0.000 1.238 34 I HN 0.665 nan 8.210 nan 0.000 0.424 35 N N 5.978 124.828 118.700 0.250 0.000 2.426 35 N HA 0.357 5.097 4.740 -0.000 0.000 0.275 35 N C -1.203 174.425 175.510 0.197 0.000 1.019 35 N CA -0.231 52.972 53.050 0.255 0.000 0.941 35 N CB 1.049 39.739 38.487 0.337 0.000 1.123 35 N HN 0.714 nan 8.380 nan 0.000 0.486 36 N N 1.386 120.180 118.700 0.157 0.000 2.336 36 N HA 0.079 4.819 4.740 -0.000 0.000 0.290 36 N C 0.144 175.737 175.510 0.139 0.000 1.058 36 N CA -0.380 52.769 53.050 0.165 0.000 0.865 36 N CB 1.152 39.720 38.487 0.134 0.000 1.581 36 N HN 0.569 nan 8.380 nan 0.000 0.480 37 T N -0.691 113.949 114.554 0.143 0.000 3.139 37 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 37 T C 0.523 175.281 174.700 0.096 0.000 1.164 37 T CA 0.646 62.813 62.100 0.111 0.000 1.075 37 T CB -0.124 68.807 68.868 0.104 0.000 0.904 37 T HN 0.234 nan 8.240 nan 0.000 0.540 38 S N 0.937 116.699 115.700 0.105 0.000 2.811 38 S HA 0.532 5.002 4.470 -0.000 0.000 0.311 38 S C -0.826 173.820 174.600 0.076 0.000 1.152 38 S CA -0.900 57.352 58.200 0.087 0.000 0.864 38 S CB 1.583 64.840 63.200 0.095 0.000 1.226 38 S HN 0.706 nan 8.310 nan 0.000 0.541 39 D N 0.536 120.972 120.400 0.059 0.000 2.414 39 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 39 D C 0.874 177.193 176.300 0.031 0.000 1.252 39 D CA -0.284 53.747 54.000 0.052 0.000 0.999 39 D CB 0.260 41.090 40.800 0.050 0.000 1.093 39 D HN 0.440 nan 8.370 nan 0.000 0.515 40 A N -0.713 122.129 122.820 0.037 0.000 2.066 40 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 40 A C 2.113 179.552 177.584 -0.241 0.000 1.157 40 A CA 0.939 52.982 52.037 0.010 0.000 0.670 40 A CB -0.664 18.426 19.000 0.149 0.000 0.804 40 A HN 0.565 nan 8.150 nan 0.000 0.453 41 R N -0.358 119.912 120.500 -0.383 0.000 2.062 41 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 41 R C 1.958 178.027 176.300 -0.385 0.000 1.136 41 R CA 2.077 57.634 56.100 -0.904 0.000 0.948 41 R CB -0.700 29.358 30.300 -0.403 0.000 0.845 41 R HN 0.427 nan 8.270 nan 0.000 0.430 42 T N 0.840 115.320 114.554 -0.122 0.000 2.833 42 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 42 T C 1.711 176.489 174.700 0.131 0.000 1.054 42 T CA 1.255 63.376 62.100 0.035 0.000 1.135 42 T CB -0.174 68.731 68.868 0.062 0.000 0.869 42 T HN 0.455 nan 8.240 nan 0.000 0.466 43 A N 1.346 124.230 122.820 0.107 0.000 1.872 43 A HA 0.291 4.611 4.320 -0.000 0.000 0.214 43 A C 2.643 180.404 177.584 0.296 0.000 1.187 43 A CA 1.527 53.721 52.037 0.262 0.000 0.614 43 A CB -1.046 18.036 19.000 0.137 0.000 0.826 43 A HN 0.485 nan 8.150 nan 0.000 0.442 44 A N -1.058 121.837 122.820 0.124 0.000 1.969 44 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 44 A C 2.001 179.707 177.584 0.203 0.000 1.169 44 A CA 2.075 54.210 52.037 0.162 0.000 0.635 44 A CB -0.805 18.249 19.000 0.090 0.000 0.810 44 A HN 0.742 nan 8.150 nan 0.000 0.445 45 H N 0.064 119.185 119.070 0.085 0.000 2.293 45 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 45 H C 1.637 177.105 175.328 0.233 0.000 1.082 45 H CA 1.983 58.136 56.048 0.175 0.000 1.308 45 H CB -0.272 29.554 29.762 0.106 0.000 1.375 45 H HN 0.342 nan 8.280 nan 0.000 0.495 46 L N -0.194 121.103 121.223 0.124 0.000 2.376 46 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 46 L C 2.147 179.042 176.870 0.041 0.000 1.133 46 L CA 0.304 55.171 54.840 0.046 0.000 0.816 46 L CB -0.207 41.916 42.059 0.106 0.000 0.933 46 L HN 0.302 nan 8.230 nan 0.000 0.449 47 L N 0.032 121.337 121.223 0.137 0.000 2.072 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 47 L C 2.353 179.305 176.870 0.138 0.000 1.079 47 L CA 1.748 56.691 54.840 0.171 0.000 0.752 47 L CB -0.341 41.951 42.059 0.388 0.000 0.906 47 L HN 0.221 nan 8.230 nan 0.000 0.436 48 E N -1.343 118.880 120.200 0.038 0.000 2.028 48 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 48 E C -0.218 176.118 176.600 -0.441 0.000 0.984 48 E CA 0.648 56.928 56.400 -0.201 0.000 0.800 48 E CB -0.094 29.348 29.700 -0.431 0.000 0.758 48 E HN 0.473 nan 8.360 nan 0.000 0.448 49 Y N 1.081 121.324 120.300 -0.094 0.000 2.404 49 Y HA 0.294 4.844 4.550 -0.000 0.000 0.344 49 Y C -0.501 175.345 175.900 -0.091 0.000 0.970 49 Y CA -0.735 57.295 58.100 -0.116 0.000 1.180 49 Y CB 1.046 39.367 38.460 -0.233 0.000 1.138 49 Y HN -0.091 nan 8.280 nan 0.000 0.510 50 D N 1.463 121.891 120.400 0.046 0.000 2.481 50 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 50 D C 0.266 176.590 176.300 0.039 0.000 1.109 50 D CA -0.136 53.882 54.000 0.029 0.000 0.845 50 D CB 1.840 42.640 40.800 -0.001 0.000 1.160 50 D HN 0.492 nan 8.370 nan 0.000 0.534 51 S N 1.756 117.483 115.700 0.046 0.000 2.419 51 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 51 S C 1.773 176.387 174.600 0.022 0.000 1.019 51 S CA 0.602 58.827 58.200 0.042 0.000 0.982 51 S CB 0.399 63.630 63.200 0.051 0.000 0.789 51 S HN 0.465 nan 8.310 nan 0.000 0.490 52 V N 0.475 120.398 119.914 0.015 0.000 2.788 52 V HA 0.205 4.325 4.120 -0.000 0.000 0.241 52 V C 1.691 177.764 176.094 -0.035 0.000 1.083 52 V CA 0.739 63.035 62.300 -0.007 0.000 1.103 52 V CB -0.187 31.640 31.823 0.006 0.000 0.800 52 V HN 0.366 nan 8.190 nan 0.000 0.476 53 L N 0.054 121.258 121.223 -0.032 0.000 2.446 53 L HA 0.432 4.772 4.340 -0.000 0.000 0.219 53 L C 1.261 178.086 176.870 -0.076 0.000 1.116 53 L CA 0.829 55.621 54.840 -0.080 0.000 0.844 53 L CB -0.480 41.544 42.059 -0.059 0.000 0.970 53 L HN 0.528 nan 8.230 nan 0.000 0.457 54 G N 0.700 109.480 108.800 -0.033 0.000 2.725 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 54 G C -0.281 174.613 174.900 -0.011 0.000 1.357 54 G CA -0.462 44.629 45.100 -0.015 0.000 0.866 54 G HN 0.254 nan 8.290 nan 0.000 0.548 55 R N -0.759 119.734 120.500 -0.011 0.000 2.537 55 R HA 0.361 4.701 4.340 -0.000 0.000 0.280 55 R C -0.102 176.203 176.300 0.009 0.000 1.058 55 R CA -0.533 55.523 56.100 -0.073 0.000 1.057 55 R CB 0.038 30.287 30.300 -0.085 0.000 0.973 55 R HN 0.550 nan 8.270 nan 0.000 0.438 56 F N 5.299 125.116 119.950 -0.222 0.000 2.438 56 F HA 0.096 4.623 4.527 -0.000 0.000 0.360 56 F C 0.072 175.779 175.800 -0.155 0.000 1.118 56 F CA -1.213 56.697 58.000 -0.151 0.000 1.164 56 F CB -0.055 38.868 39.000 -0.128 0.000 1.131 56 F HN 0.560 nan 8.300 nan 0.000 0.527 57 N N 5.237 123.941 118.700 0.008 0.000 2.549 57 N HA 0.443 5.183 4.740 -0.000 0.000 0.267 57 N C -1.073 174.169 175.510 -0.448 0.000 1.182 57 N CA 0.137 53.072 53.050 -0.190 0.000 1.019 57 N CB -0.055 38.396 38.487 -0.059 0.000 1.380 57 N HN 0.714 nan 8.380 nan 0.000 0.505 58 A N 2.624 125.078 122.820 -0.610 0.000 2.566 58 A HA 0.218 4.538 4.320 -0.000 0.000 0.290 58 A C -1.653 175.659 177.584 -0.454 0.000 1.071 58 A CA -0.857 50.790 52.037 -0.651 0.000 0.658 58 A CB 0.976 19.246 19.000 -1.216 0.000 1.285 58 A HN 0.514 nan 8.150 nan 0.000 0.427 59 D N 1.674 121.871 120.400 -0.338 0.000 2.402 59 D HA 0.370 5.010 4.640 -0.000 0.000 0.235 59 D C -0.551 175.629 176.300 -0.201 0.000 1.226 59 D CA 0.789 54.663 54.000 -0.210 0.000 0.918 59 D CB 0.284 40.999 40.800 -0.141 0.000 1.043 59 D HN 0.394 nan 8.370 nan 0.000 0.506 60 I N 2.088 122.562 120.570 -0.159 0.000 2.330 60 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 60 I C 0.564 176.704 176.117 0.039 0.000 1.001 60 I CA -0.341 60.914 61.300 -0.074 0.000 1.193 60 I CB 1.032 38.989 38.000 -0.072 0.000 1.345 60 I HN 0.157 nan 8.210 nan 0.000 0.461 61 S N 5.832 121.576 115.700 0.072 0.000 2.671 61 S HA 0.829 5.299 4.470 -0.000 0.000 0.299 61 S C -0.966 173.761 174.600 0.212 0.000 1.116 61 S CA -0.727 57.540 58.200 0.112 0.000 0.912 61 S CB 2.232 65.448 63.200 0.027 0.000 1.130 61 S HN 0.593 nan 8.310 nan 0.000 0.501 62 Y N -0.850 119.476 120.300 0.043 0.000 2.581 62 Y HA 0.775 5.325 4.550 -0.000 0.000 0.337 62 Y C -1.408 174.516 175.900 0.039 0.000 1.108 62 Y CA -0.882 57.247 58.100 0.048 0.000 1.033 62 Y CB 0.823 39.325 38.460 0.070 0.000 1.318 62 Y HN 0.910 nan 8.280 nan 0.000 0.459 63 D N 0.686 121.132 120.400 0.077 0.000 2.585 63 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 63 D C 0.563 176.948 176.300 0.142 0.000 1.067 63 D CA -0.551 53.435 54.000 -0.024 0.000 1.090 63 D CB 1.909 42.707 40.800 -0.004 0.000 1.408 63 D HN 0.774 nan 8.370 nan 0.000 0.554 64 E N -0.902 119.352 120.200 0.090 0.000 2.219 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 64 E C -0.094 176.583 176.600 0.129 0.000 0.998 64 E CA 1.493 57.971 56.400 0.130 0.000 0.818 64 E CB -0.130 29.618 29.700 0.080 0.000 0.741 64 E HN 0.511 nan 8.360 nan 0.000 0.477 65 N N -0.775 117.988 118.700 0.105 0.000 2.547 65 N HA 0.082 4.822 4.740 -0.000 0.000 0.285 65 N C -1.272 174.281 175.510 0.073 0.000 1.600 65 N CA -0.026 53.081 53.050 0.096 0.000 0.872 65 N CB 0.954 39.496 38.487 0.091 0.000 1.412 65 N HN 0.045 nan 8.380 nan 0.000 0.489 66 S N -0.843 114.909 115.700 0.087 0.000 2.636 66 S HA 0.733 5.203 4.470 -0.000 0.000 0.268 66 S C -1.540 173.125 174.600 0.109 0.000 1.159 66 S CA -0.878 57.359 58.200 0.062 0.000 0.815 66 S CB 1.324 64.542 63.200 0.030 0.000 1.130 66 S HN 0.105 nan 8.310 nan 0.000 0.471 67 I N 0.608 121.233 120.570 0.092 0.000 2.692 67 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 67 I C -1.257 174.930 176.117 0.117 0.000 1.200 67 I CA -0.304 61.075 61.300 0.131 0.000 1.036 67 I CB 2.792 40.850 38.000 0.097 0.000 1.258 67 I HN 0.808 nan 8.210 nan 0.000 0.421 68 T N 5.042 119.665 114.554 0.115 0.000 2.848 68 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 68 T C -0.837 173.897 174.700 0.055 0.000 0.995 68 T CA -0.496 61.659 62.100 0.092 0.000 0.970 68 T CB 1.999 70.901 68.868 0.057 0.000 0.976 68 T HN 0.167 nan 8.240 nan 0.000 0.441 69 V N 4.273 124.219 119.914 0.053 0.000 2.447 69 V HA 0.387 4.507 4.120 -0.000 0.000 0.292 69 V C 0.234 176.235 176.094 -0.155 0.000 1.021 69 V CA -1.032 61.175 62.300 -0.155 0.000 0.850 69 V CB 0.922 32.528 31.823 -0.361 0.000 1.005 69 V HN 1.108 nan 8.190 nan 0.000 0.426 70 N N 4.194 122.787 118.700 -0.177 0.000 2.725 70 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 70 N C 1.207 176.729 175.510 0.019 0.000 1.031 70 N CA 0.504 53.495 53.050 -0.098 0.000 0.720 70 N CB -0.714 37.696 38.487 -0.129 0.000 0.930 70 N HN 1.353 nan 8.380 nan 0.000 0.543 71 G N -0.478 108.336 108.800 0.022 0.000 2.396 71 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.242 71 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.242 71 G C -0.003 174.952 174.900 0.093 0.000 1.069 71 G CA 0.661 45.790 45.100 0.048 0.000 0.633 71 G HN 0.382 nan 8.290 nan 0.000 0.517 72 K N 2.143 122.645 120.400 0.171 0.000 2.349 72 K HA 0.428 4.748 4.320 -0.000 0.000 0.288 72 K C -0.325 176.394 176.600 0.197 0.000 1.058 72 K CA 0.154 56.572 56.287 0.218 0.000 0.953 72 K CB 1.068 33.788 32.500 0.368 0.000 0.997 72 K HN 0.221 nan 8.250 nan 0.000 0.477 73 T N 3.929 118.556 114.554 0.122 0.000 2.875 73 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 73 T C 0.175 174.916 174.700 0.069 0.000 0.995 73 T CA -0.552 61.600 62.100 0.087 0.000 1.060 73 T CB 0.682 69.572 68.868 0.037 0.000 0.967 73 T HN 0.369 nan 8.240 nan 0.000 0.476 74 M N 2.778 122.415 119.600 0.062 0.000 2.197 74 M HA 0.375 4.855 4.480 -0.000 0.000 0.301 74 M C -0.234 176.047 176.300 -0.030 0.000 0.987 74 M CA -0.841 54.471 55.300 0.019 0.000 0.921 74 M CB 2.064 34.706 32.600 0.070 0.000 1.569 74 M HN 0.296 nan 8.290 nan 0.000 0.431 75 K N 3.067 123.398 120.400 -0.114 0.000 2.448 75 K HA 0.298 4.618 4.320 -0.000 0.000 0.278 75 K C -0.630 175.965 176.600 -0.009 0.000 1.009 75 K CA 0.112 56.312 56.287 -0.144 0.000 0.995 75 K CB 0.799 33.011 32.500 -0.480 0.000 0.917 75 K HN 0.506 nan 8.250 nan 0.000 0.481 76 I N 3.307 123.903 120.570 0.043 0.000 2.377 76 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 76 I C -0.136 176.077 176.117 0.161 0.000 0.987 76 I CA -0.610 60.738 61.300 0.079 0.000 1.185 76 I CB 1.550 39.579 38.000 0.049 0.000 1.341 76 I HN 0.337 nan 8.210 nan 0.000 0.455 77 V N 6.922 126.953 119.914 0.195 0.000 3.007 77 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 77 V C -1.126 175.045 176.094 0.128 0.000 1.120 77 V CA -0.481 61.935 62.300 0.194 0.000 0.980 77 V CB 2.274 34.256 31.823 0.264 0.000 1.033 77 V HN 0.967 nan 8.190 nan 0.000 0.429 78 C N 2.641 121.991 119.300 0.085 0.000 2.801 78 C HA 0.773 5.233 4.460 -0.000 0.000 0.296 78 C C -1.046 173.967 174.990 0.038 0.000 1.054 78 C CA -0.678 58.384 59.018 0.074 0.000 1.442 78 C CB -0.401 27.384 27.740 0.075 0.000 1.860 78 C HN 0.852 nan 8.230 nan 0.000 0.459 79 D N 2.193 122.608 120.400 0.025 0.000 2.620 79 D HA 0.333 4.973 4.640 -0.000 0.000 0.252 79 D C 0.846 177.158 176.300 0.020 0.000 1.207 79 D CA -0.332 53.659 54.000 -0.015 0.000 0.884 79 D CB 1.620 42.356 40.800 -0.106 0.000 1.262 79 D HN 0.540 nan 8.370 nan 0.000 0.552 80 R N 1.833 122.356 120.500 0.039 0.000 2.237 80 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 80 R C 0.410 176.770 176.300 0.100 0.000 1.080 80 R CA 0.401 56.557 56.100 0.093 0.000 0.995 80 R CB -0.135 30.212 30.300 0.079 0.000 0.875 80 R HN 0.407 nan 8.270 nan 0.000 0.462 81 N N 0.839 119.531 118.700 -0.012 0.000 2.476 81 N HA 0.137 4.877 4.740 -0.000 0.000 0.257 81 N C -2.126 173.236 175.510 -0.246 0.000 0.970 81 N CA -1.834 51.161 53.050 -0.092 0.000 0.938 81 N CB 1.771 40.207 38.487 -0.085 0.000 1.144 81 N HN -0.256 nan 8.380 nan 0.000 0.500 82 P HA -0.164 nan 4.420 nan 0.000 0.218 82 P C 1.200 178.204 177.300 -0.493 0.000 1.146 82 P CA 0.590 63.322 63.100 -0.613 0.000 0.813 82 P CB 0.285 31.296 31.700 -1.149 0.000 0.778 83 L N -0.808 120.193 121.223 -0.369 0.000 2.191 83 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 83 L C 1.555 178.258 176.870 -0.279 0.000 1.103 83 L CA 1.808 56.482 54.840 -0.275 0.000 0.769 83 L CB -2.002 39.941 42.059 -0.192 0.000 0.908 83 L HN 0.124 nan 8.230 nan 0.000 0.438 84 N N -1.139 117.383 118.700 -0.296 0.000 2.446 84 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 84 N C 0.382 175.634 175.510 -0.430 0.000 1.054 84 N CA -0.261 52.613 53.050 -0.293 0.000 0.905 84 N CB 0.196 38.549 38.487 -0.222 0.000 0.973 84 N HN 0.213 nan 8.380 nan 0.000 0.448 85 L N 2.642 123.499 121.223 -0.611 0.000 2.490 85 L HA 0.086 4.426 4.340 -0.000 0.000 0.274 85 L C -1.539 174.732 176.870 -0.998 0.000 1.201 85 L CA -1.114 53.110 54.840 -1.026 0.000 0.869 85 L CB 0.229 41.301 42.059 -1.644 0.000 1.123 85 L HN -0.047 nan 8.230 nan 0.000 0.484 86 P HA -0.055 nan 4.420 nan 0.000 0.237 86 P C 0.557 177.581 177.300 -0.459 0.000 1.723 86 P CA 0.215 62.788 63.100 -0.877 0.000 0.882 86 P CB -0.200 30.632 31.700 -1.447 0.000 1.810 87 W N 0.676 121.833 121.300 -0.238 0.000 2.381 87 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 87 W C 2.388 178.888 176.519 -0.032 0.000 1.205 87 W CA 0.025 57.332 57.345 -0.063 0.000 1.285 87 W CB -0.387 29.072 29.460 -0.003 0.000 1.133 87 W HN 0.033 nan 8.180 nan 0.000 0.521 88 K N 1.525 122.021 120.400 0.160 0.000 2.026 88 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 88 K C 1.498 178.148 176.600 0.082 0.000 1.048 88 K CA 1.936 58.280 56.287 0.094 0.000 0.929 88 K CB -0.466 32.051 32.500 0.029 0.000 0.713 88 K HN -0.078 nan 8.250 nan 0.000 0.439 89 E N -0.810 119.391 120.200 0.002 0.000 2.110 89 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 89 E C 1.190 177.941 176.600 0.251 0.000 0.988 89 E CA 1.212 57.625 56.400 0.022 0.000 0.804 89 E CB -0.275 29.322 29.700 -0.172 0.000 0.745 89 E HN 0.414 nan 8.360 nan 0.000 0.458 90 W N 0.842 122.230 121.300 0.147 0.000 3.388 90 W HA 0.213 4.873 4.660 -0.000 0.000 0.324 90 W C 0.031 176.609 176.519 0.098 0.000 1.250 90 W CA -0.041 57.388 57.345 0.139 0.000 1.809 90 W CB -0.500 29.086 29.460 0.211 0.000 1.083 90 W HN 0.094 nan 8.180 nan 0.000 0.685 91 D N 0.621 121.191 120.400 0.283 0.000 2.723 91 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 91 D C -0.177 176.193 176.300 0.116 0.000 1.138 91 D CA 0.450 54.548 54.000 0.163 0.000 0.676 91 D CB -1.021 39.853 40.800 0.124 0.000 1.069 91 D HN -0.116 nan 8.370 nan 0.000 0.430 92 I N 1.202 121.847 120.570 0.124 0.000 2.471 92 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 92 I C 1.651 177.728 176.117 -0.066 0.000 1.079 92 I CA 0.031 61.311 61.300 -0.033 0.000 1.398 92 I CB 0.929 38.793 38.000 -0.227 0.000 1.403 92 I HN 0.065 nan 8.210 nan 0.000 0.530 93 D N 4.499 124.845 120.400 -0.090 0.000 2.214 93 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 93 D C 0.410 176.652 176.300 -0.097 0.000 0.973 93 D CA 1.041 55.004 54.000 -0.061 0.000 0.880 93 D CB 0.464 41.234 40.800 -0.049 0.000 1.031 93 D HN 0.250 nan 8.370 nan 0.000 0.468 94 L N 1.031 122.160 121.223 -0.157 0.000 2.346 94 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 94 L C -1.043 175.642 176.870 -0.309 0.000 1.006 94 L CA -0.818 53.913 54.840 -0.183 0.000 0.817 94 L CB 2.119 44.092 42.059 -0.144 0.000 1.272 94 L HN -0.189 nan 8.230 nan 0.000 0.421 95 V N 5.906 125.617 119.914 -0.339 0.000 2.448 95 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 95 V C -0.619 175.250 176.094 -0.375 0.000 1.025 95 V CA -0.532 61.492 62.300 -0.459 0.000 0.859 95 V CB 1.658 33.086 31.823 -0.657 0.000 0.988 95 V HN 0.675 nan 8.190 nan 0.000 0.431 96 I N 5.541 125.871 120.570 -0.400 0.000 2.347 96 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 96 I C 0.390 176.347 176.117 -0.266 0.000 1.090 96 I CA 0.258 61.317 61.300 -0.403 0.000 1.314 96 I CB 0.758 38.336 38.000 -0.704 0.000 1.423 96 I HN 0.800 nan 8.210 nan 0.000 0.503 97 E N 5.071 125.166 120.200 -0.175 0.000 1.941 97 E HA 0.231 4.581 4.350 -0.000 0.000 0.275 97 E C -0.006 176.609 176.600 0.026 0.000 1.113 97 E CA -0.086 56.285 56.400 -0.048 0.000 0.878 97 E CB 0.206 29.921 29.700 0.024 0.000 1.070 97 E HN 0.456 nan 8.360 nan 0.000 0.399 98 S N 1.562 117.286 115.700 0.040 0.000 2.592 98 S HA 0.069 4.539 4.470 -0.000 0.000 0.243 98 S C 0.906 175.567 174.600 0.101 0.000 1.160 98 S CA -0.026 58.212 58.200 0.063 0.000 1.145 98 S CB -0.007 63.212 63.200 0.031 0.000 0.909 98 S HN 0.436 nan 8.310 nan 0.000 0.487 99 T N -2.899 111.736 114.554 0.135 0.000 3.037 99 T HA 0.435 4.785 4.350 -0.000 0.000 0.252 99 T C 1.758 176.486 174.700 0.046 0.000 1.073 99 T CA 0.789 62.964 62.100 0.125 0.000 1.091 99 T CB -0.415 68.571 68.868 0.198 0.000 0.935 99 T HN 1.321 nan 8.240 nan 0.000 0.488 100 G N 0.420 109.240 108.800 0.034 0.000 2.159 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 100 G C 0.780 175.622 174.900 -0.097 0.000 0.977 100 G CA 0.509 45.601 45.100 -0.014 0.000 0.652 100 G HN 1.143 nan 8.290 nan 0.000 0.531 101 V N -1.147 118.642 119.914 -0.208 0.000 3.604 101 V HA 0.638 4.758 4.120 -0.000 0.000 0.277 101 V C 0.375 176.068 176.094 -0.669 0.000 1.399 101 V CA 0.551 62.554 62.300 -0.495 0.000 1.034 101 V CB 0.017 31.398 31.823 -0.736 0.000 0.824 101 V HN 0.370 nan 8.190 nan 0.000 0.439 102 F N 1.125 121.119 119.950 0.072 0.000 2.449 102 F HA 0.408 4.935 4.527 -0.000 0.000 0.329 102 F C 0.880 176.727 175.800 0.078 0.000 1.245 102 F CA -0.160 57.889 58.000 0.081 0.000 1.193 102 F CB 1.380 40.455 39.000 0.125 0.000 1.425 102 F HN 0.052 nan 8.300 nan 0.000 0.544 103 V N -2.056 117.941 119.914 0.137 0.000 3.542 103 V HA 0.186 4.306 4.120 -0.000 0.000 0.296 103 V C 0.690 176.839 176.094 0.093 0.000 1.364 103 V CA 0.125 62.486 62.300 0.102 0.000 1.118 103 V CB -0.831 31.021 31.823 0.047 0.000 0.972 103 V HN 0.449 nan 8.190 nan 0.000 0.430 104 T N -3.094 111.528 114.554 0.114 0.000 2.943 104 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 104 T C 1.321 176.088 174.700 0.112 0.000 1.015 104 T CA 0.103 62.258 62.100 0.092 0.000 1.042 104 T CB 1.932 70.850 68.868 0.083 0.000 1.055 104 T HN 0.397 nan 8.240 nan 0.000 0.500 105 A N 0.328 123.205 122.820 0.095 0.000 1.933 105 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 105 A C 2.251 179.892 177.584 0.096 0.000 1.175 105 A CA 1.662 53.762 52.037 0.105 0.000 0.628 105 A CB -0.984 18.079 19.000 0.105 0.000 0.814 105 A HN 1.006 nan 8.150 nan 0.000 0.444 106 E N -0.612 119.638 120.200 0.082 0.000 2.017 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 106 E C 2.223 178.871 176.600 0.079 0.000 0.997 106 E CA 1.091 57.531 56.400 0.067 0.000 0.804 106 E CB -0.433 29.301 29.700 0.056 0.000 0.757 106 E HN 0.511 nan 8.360 nan 0.000 0.448 107 G N 0.880 109.756 108.800 0.127 0.000 2.476 107 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 107 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 107 G C 1.650 176.636 174.900 0.144 0.000 1.164 107 G CA 1.327 46.547 45.100 0.201 0.000 0.768 107 G HN 0.422 nan 8.290 nan 0.000 0.560 108 A N 0.317 123.256 122.820 0.199 0.000 2.070 108 A HA 0.096 4.416 4.320 -0.000 0.000 0.220 108 A C 2.592 180.273 177.584 0.160 0.000 1.159 108 A CA 2.006 54.177 52.037 0.224 0.000 0.656 108 A CB -0.387 18.740 19.000 0.211 0.000 0.800 108 A HN 0.299 nan 8.150 nan 0.000 0.453 109 S N -0.391 115.363 115.700 0.091 0.000 2.474 109 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 109 S C 1.726 176.329 174.600 0.005 0.000 0.997 109 S CA 1.129 59.366 58.200 0.062 0.000 0.949 109 S CB -0.163 63.065 63.200 0.046 0.000 0.766 109 S HN 0.654 nan 8.310 nan 0.000 0.517 110 K N 0.547 120.890 120.400 -0.095 0.000 2.160 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 110 K C 1.730 178.207 176.600 -0.205 0.000 1.047 110 K CA 1.191 57.349 56.287 -0.214 0.000 0.930 110 K CB -0.224 32.032 32.500 -0.406 0.000 0.720 110 K HN 0.476 nan 8.250 nan 0.000 0.450 111 H N 0.320 119.386 119.070 -0.006 0.000 2.395 111 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 111 H C 2.131 177.566 175.328 0.179 0.000 1.070 111 H CA 1.105 57.252 56.048 0.165 0.000 1.356 111 H CB 0.038 29.908 29.762 0.179 0.000 1.401 111 H HN 0.184 nan 8.280 nan 0.000 0.524 112 I N 0.786 121.470 120.570 0.191 0.000 2.353 112 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 112 I C 2.250 178.416 176.117 0.081 0.000 1.119 112 I CA 0.839 62.214 61.300 0.125 0.000 1.417 112 I CB -0.231 37.819 38.000 0.084 0.000 1.078 112 I HN 0.194 nan 8.210 nan 0.000 0.421 113 Q N 0.702 120.526 119.800 0.040 0.000 2.291 113 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 113 Q C 2.198 178.193 176.000 -0.009 0.000 0.976 113 Q CA 1.489 57.292 55.803 0.001 0.000 0.875 113 Q CB -0.111 28.608 28.738 -0.033 0.000 0.927 113 Q HN 0.551 nan 8.270 nan 0.000 0.450 114 A N -0.585 122.240 122.820 0.008 0.000 2.147 114 A HA 0.332 4.652 4.320 -0.000 0.000 0.211 114 A C 1.514 179.130 177.584 0.053 0.000 1.160 114 A CA 0.987 52.997 52.037 -0.045 0.000 0.781 114 A CB 0.374 19.275 19.000 -0.164 0.000 0.842 114 A HN 0.435 nan 8.150 nan 0.000 0.475 115 G N -2.281 106.601 108.800 0.137 0.000 2.551 115 G HA2 0.258 4.218 3.960 -0.000 0.000 0.186 115 G HA3 0.258 4.218 3.960 -0.000 0.000 0.186 115 G C 0.436 175.445 174.900 0.181 0.000 1.002 115 G CA 0.022 45.214 45.100 0.153 0.000 0.723 115 G HN 1.271 nan 8.290 nan 0.000 0.481 116 A N 0.451 123.410 122.820 0.231 0.000 2.386 116 A HA 0.696 5.016 4.320 -0.000 0.000 0.248 116 A C 1.145 178.770 177.584 0.069 0.000 1.082 116 A CA 0.940 53.033 52.037 0.092 0.000 0.789 116 A CB 0.451 19.453 19.000 0.002 0.000 1.025 116 A HN 0.289 nan 8.150 nan 0.000 0.490 117 K N -0.164 120.258 120.400 0.037 0.000 2.284 117 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 117 K C 0.364 176.998 176.600 0.056 0.000 1.048 117 K CA 0.877 57.197 56.287 0.055 0.000 0.987 117 K CB 0.215 32.758 32.500 0.073 0.000 0.800 117 K HN 0.626 nan 8.250 nan 0.000 0.486 118 K N 0.387 120.808 120.400 0.035 0.000 2.551 118 K HA 0.306 4.626 4.320 -0.000 0.000 0.269 118 K C -2.054 174.542 176.600 -0.007 0.000 0.949 118 K CA -0.735 55.578 56.287 0.044 0.000 0.849 118 K CB 2.547 35.099 32.500 0.086 0.000 1.411 118 K HN -0.131 nan 8.250 nan 0.000 0.432 119 V N 3.808 123.732 119.914 0.015 0.000 2.623 119 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 119 V C -1.997 174.094 176.094 -0.006 0.000 1.054 119 V CA -0.856 61.421 62.300 -0.038 0.000 0.882 119 V CB 1.596 33.411 31.823 -0.013 0.000 1.002 119 V HN 0.682 nan 8.190 nan 0.000 0.424 120 L N 7.770 128.956 121.223 -0.063 0.000 2.264 120 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 120 L C -0.351 176.498 176.870 -0.036 0.000 1.039 120 L CA -0.181 54.636 54.840 -0.039 0.000 0.829 120 L CB 0.621 42.624 42.059 -0.095 0.000 1.211 120 L HN 0.683 nan 8.230 nan 0.000 0.427 121 I N 4.289 124.876 120.570 0.028 0.000 2.416 121 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 121 I C 0.890 177.052 176.117 0.075 0.000 1.051 121 I CA -0.131 61.202 61.300 0.055 0.000 1.375 121 I CB 1.187 39.237 38.000 0.083 0.000 1.407 121 I HN 0.720 nan 8.210 nan 0.000 0.516 122 T N 2.969 117.578 114.554 0.092 0.000 3.467 122 T HA 0.649 4.999 4.350 -0.000 0.000 0.232 122 T C 0.003 174.840 174.700 0.229 0.000 0.876 122 T CA -0.400 61.828 62.100 0.215 0.000 0.939 122 T CB -0.310 68.688 68.868 0.216 0.000 1.165 122 T HN 0.736 nan 8.240 nan 0.000 0.615 123 A N 1.035 123.950 122.820 0.157 0.000 2.511 123 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 123 A C -3.237 174.385 177.584 0.063 0.000 1.098 123 A CA -1.681 50.398 52.037 0.069 0.000 0.643 123 A CB 0.274 19.290 19.000 0.026 0.000 1.302 123 A HN 0.232 nan 8.150 nan 0.000 0.446 124 P HA 0.340 nan 4.420 nan 0.000 0.268 124 P C 0.195 177.506 177.300 0.019 0.000 1.205 124 P CA 0.533 63.642 63.100 0.016 0.000 0.771 124 P CB 0.694 32.391 31.700 -0.005 0.000 0.858 125 G N 3.194 112.001 108.800 0.011 0.000 2.358 125 G HA2 0.134 4.094 3.960 -0.000 0.000 0.273 125 G HA3 0.134 4.094 3.960 -0.000 0.000 0.273 125 G C -0.277 174.630 174.900 0.011 0.000 1.215 125 G CA -0.294 44.817 45.100 0.018 0.000 0.910 125 G HN 0.245 nan 8.290 nan 0.000 0.467 126 K N 1.598 122.011 120.400 0.023 0.000 2.258 126 K HA 0.548 4.868 4.320 -0.000 0.000 0.284 126 K C 0.631 177.244 176.600 0.023 0.000 1.051 126 K CA 0.791 57.088 56.287 0.016 0.000 0.923 126 K CB 1.067 33.577 32.500 0.017 0.000 1.046 126 K HN 1.181 nan 8.250 nan 0.000 0.474 127 A N 2.863 125.692 122.820 0.015 0.000 6.438 127 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 127 A C -0.340 177.258 177.584 0.024 0.000 2.395 127 A CA -0.061 51.988 52.037 0.020 0.000 0.685 127 A CB -0.733 18.284 19.000 0.028 0.000 0.853 127 A HN 0.654 nan 8.150 nan 0.000 0.351 128 E N -0.057 120.163 120.200 0.033 0.000 2.345 128 E HA 0.465 4.815 4.350 -0.000 0.000 0.259 128 E C 1.248 177.897 176.600 0.081 0.000 1.117 128 E CA 0.901 57.330 56.400 0.048 0.000 0.913 128 E CB 0.907 30.633 29.700 0.044 0.000 1.057 128 E HN 2.414 nan 8.360 nan 0.000 0.432 129 G N 0.214 109.096 108.800 0.137 0.000 2.176 129 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 129 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 129 G C 0.010 175.094 174.900 0.307 0.000 0.986 129 G CA 0.186 45.421 45.100 0.224 0.000 0.643 129 G HN 0.311 nan 8.290 nan 0.000 0.522 130 V N 0.965 120.948 119.914 0.115 0.000 2.472 130 V HA 0.743 4.863 4.120 -0.000 0.000 0.290 130 V C 1.001 176.802 176.094 -0.488 0.000 1.037 130 V CA -0.108 62.177 62.300 -0.026 0.000 0.908 130 V CB 1.688 33.497 31.823 -0.025 0.000 0.985 130 V HN 0.765 nan 8.190 nan 0.000 0.454 131 G N 2.443 110.754 108.800 -0.815 0.000 2.327 131 G HA2 0.495 4.455 3.960 -0.000 0.000 0.302 131 G HA3 0.495 4.455 3.960 -0.000 0.000 0.302 131 G C -0.124 174.382 174.900 -0.656 0.000 1.113 131 G CA -0.149 44.134 45.100 -1.361 0.000 0.921 131 G HN 0.621 nan 8.290 nan 0.000 0.425 132 T N 2.091 116.185 114.554 -0.766 0.000 2.829 132 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 132 T C -1.111 173.183 174.700 -0.677 0.000 0.990 132 T CA 0.134 61.952 62.100 -0.471 0.000 1.028 132 T CB 0.749 69.454 68.868 -0.271 0.000 0.951 132 T HN 0.407 nan 8.240 nan 0.000 0.460 133 Y N 0.528 120.809 120.300 -0.032 0.000 2.470 133 Y HA 0.557 5.107 4.550 -0.000 0.000 0.341 133 Y C -0.531 175.362 175.900 -0.013 0.000 1.021 133 Y CA -1.228 56.870 58.100 -0.004 0.000 1.025 133 Y CB 1.569 40.054 38.460 0.041 0.000 1.266 133 Y HN 0.295 nan 8.280 nan 0.000 0.448 134 V N 5.029 125.017 119.914 0.124 0.000 2.378 134 V HA 0.316 4.436 4.120 -0.000 0.000 0.288 134 V C -0.136 175.993 176.094 0.058 0.000 1.016 134 V CA -0.883 61.456 62.300 0.065 0.000 0.840 134 V CB 1.219 33.062 31.823 0.034 0.000 0.994 134 V HN 0.574 nan 8.190 nan 0.000 0.431 135 I N 4.582 125.168 120.570 0.027 0.000 2.741 135 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 135 I C 1.512 177.638 176.117 0.014 0.000 1.192 135 I CA 1.655 62.959 61.300 0.007 0.000 1.426 135 I CB -0.271 37.712 38.000 -0.028 0.000 1.367 135 I HN 0.994 nan 8.210 nan 0.000 0.563 136 G N 4.415 113.227 108.800 0.020 0.000 2.195 136 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 136 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 136 G C 0.608 175.525 174.900 0.028 0.000 0.984 136 G CA 0.268 45.381 45.100 0.021 0.000 0.633 136 G HN 0.457 nan 8.290 nan 0.000 0.525 137 V N 0.554 120.490 119.914 0.036 0.000 2.948 137 V HA 0.234 4.354 4.120 -0.000 0.000 0.234 137 V C 1.440 177.562 176.094 0.046 0.000 1.205 137 V CA 1.661 63.982 62.300 0.034 0.000 1.234 137 V CB 0.446 32.282 31.823 0.023 0.000 1.020 137 V HN 0.672 nan 8.190 nan 0.000 0.491 138 N N -0.289 118.454 118.700 0.072 0.000 2.301 138 N HA -0.025 4.715 4.740 -0.000 0.000 0.247 138 N C 0.582 176.203 175.510 0.185 0.000 1.347 138 N CA 0.557 53.666 53.050 0.098 0.000 0.844 138 N CB -0.240 38.283 38.487 0.059 0.000 1.332 138 N HN 0.475 nan 8.380 nan 0.000 0.494 139 D N 0.647 121.140 120.400 0.155 0.000 2.264 139 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 139 D C 1.313 177.704 176.300 0.152 0.000 0.966 139 D CA 1.044 55.141 54.000 0.161 0.000 0.864 139 D CB -0.405 40.428 40.800 0.056 0.000 0.933 139 D HN 0.335 nan 8.370 nan 0.000 0.499 140 S N 0.042 115.816 115.700 0.123 0.000 2.515 140 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 140 S C 1.431 176.113 174.600 0.138 0.000 0.987 140 S CA 0.284 58.548 58.200 0.106 0.000 0.936 140 S CB -0.360 62.883 63.200 0.073 0.000 0.766 140 S HN 0.295 nan 8.310 nan 0.000 0.528 141 E N 0.020 120.333 120.200 0.188 0.000 2.444 141 E HA 0.169 4.519 4.350 -0.000 0.000 0.191 141 E C -0.694 176.082 176.600 0.292 0.000 1.041 141 E CA -0.415 56.104 56.400 0.198 0.000 0.883 141 E CB 0.081 29.880 29.700 0.165 0.000 1.024 141 E HN 0.696 nan 8.360 nan 0.000 0.470 142 Y N 1.866 122.266 120.300 0.167 0.000 2.436 142 Y HA 0.163 4.713 4.550 -0.000 0.000 0.336 142 Y C -0.271 175.661 175.900 0.053 0.000 1.049 142 Y CA -0.204 57.922 58.100 0.044 0.000 1.294 142 Y CB 0.306 38.602 38.460 -0.273 0.000 1.179 142 Y HN -0.216 nan 8.280 nan 0.000 0.520 143 R N 4.942 125.141 120.500 -0.502 0.000 2.534 143 R HA 0.141 4.481 4.340 -0.000 0.000 0.301 143 R C 1.063 177.034 176.300 -0.549 0.000 0.961 143 R CA -0.742 55.168 56.100 -0.316 0.000 0.871 143 R CB 1.008 31.247 30.300 -0.102 0.000 1.170 143 R HN 0.877 nan 8.270 nan 0.000 0.446 144 H N 2.565 121.435 119.070 -0.333 0.000 2.319 144 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 144 H C 0.402 175.649 175.328 -0.135 0.000 1.097 144 H CA 2.443 58.382 56.048 -0.182 0.000 1.285 144 H CB 0.692 30.456 29.762 0.002 0.000 1.368 144 H HN 0.585 nan 8.280 nan 0.000 0.495 145 E N 0.556 120.601 120.200 -0.259 0.000 2.418 145 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 145 E C 1.556 178.007 176.600 -0.248 0.000 1.026 145 E CA 0.758 56.989 56.400 -0.282 0.000 0.862 145 E CB -0.067 29.544 29.700 -0.150 0.000 0.799 145 E HN 0.520 nan 8.360 nan 0.000 0.518 146 D N 0.110 120.388 120.400 -0.204 0.000 2.087 146 D HA -0.090 4.550 4.640 -0.000 0.000 0.192 146 D C -0.145 175.844 176.300 -0.518 0.000 0.993 146 D CA 1.175 55.026 54.000 -0.249 0.000 0.828 146 D CB 0.027 40.880 40.800 0.088 0.000 0.968 146 D HN 0.150 nan 8.370 nan 0.000 0.448 147 F N -1.664 118.237 119.950 -0.082 0.000 2.556 147 F HA 0.533 5.060 4.527 -0.000 0.000 0.314 147 F C 0.792 176.575 175.800 -0.029 0.000 1.106 147 F CA -1.006 56.981 58.000 -0.022 0.000 0.911 147 F CB 1.992 41.029 39.000 0.061 0.000 1.190 147 F HN -0.203 nan 8.300 nan 0.000 0.448 148 A N 1.546 124.437 122.820 0.119 0.000 2.072 148 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 148 A C 0.207 177.871 177.584 0.133 0.000 1.156 148 A CA 0.594 52.677 52.037 0.076 0.000 0.701 148 A CB -0.009 19.014 19.000 0.038 0.000 0.816 148 A HN 0.403 nan 8.150 nan 0.000 0.458 149 V N 2.254 122.287 119.914 0.200 0.000 2.376 149 V HA 0.435 4.555 4.120 -0.000 0.000 0.287 149 V C -0.351 175.861 176.094 0.196 0.000 1.015 149 V CA -0.501 61.904 62.300 0.176 0.000 0.834 149 V CB 0.948 32.865 31.823 0.158 0.000 1.001 149 V HN 0.443 nan 8.190 nan 0.000 0.428 150 I N 1.686 122.358 120.570 0.169 0.000 2.797 150 I HA 0.941 5.111 4.170 -0.000 0.000 0.307 150 I C -0.227 175.965 176.117 0.125 0.000 1.033 150 I CA -0.481 60.932 61.300 0.190 0.000 1.071 150 I CB 2.356 40.543 38.000 0.312 0.000 1.255 150 I HN 0.516 nan 8.210 nan 0.000 0.445 151 S N 1.821 117.594 115.700 0.122 0.000 2.570 151 S HA 0.397 4.867 4.470 -0.000 0.000 0.286 151 S C -0.248 174.422 174.600 0.116 0.000 1.099 151 S CA -0.744 57.509 58.200 0.087 0.000 0.913 151 S CB 1.768 64.990 63.200 0.036 0.000 1.085 151 S HN 0.864 nan 8.310 nan 0.000 0.480 152 N N 1.701 120.471 118.700 0.116 0.000 2.236 152 N HA 0.481 5.221 4.740 -0.000 0.000 0.196 152 N C 0.229 175.844 175.510 0.175 0.000 1.114 152 N CA 0.548 53.664 53.050 0.110 0.000 0.859 152 N CB 0.275 38.767 38.487 0.008 0.000 0.982 152 N HN 0.999 nan 8.380 nan 0.000 0.493 153 A N -0.249 122.660 122.820 0.148 0.000 6.624 153 A HA -0.176 4.144 4.320 -0.000 0.000 0.226 153 A C 0.317 178.003 177.584 0.171 0.000 2.318 153 A CA 0.242 52.346 52.037 0.112 0.000 0.686 153 A CB -1.781 17.263 19.000 0.075 0.000 0.893 153 A HN 0.460 nan 8.150 nan 0.000 0.362 154 S N -1.049 114.686 115.700 0.058 0.000 2.655 154 S HA 0.452 4.922 4.470 -0.000 0.000 0.265 154 S C 1.655 176.230 174.600 -0.043 0.000 1.240 154 S CA 0.169 58.333 58.200 -0.061 0.000 0.986 154 S CB 0.603 63.762 63.200 -0.067 0.000 0.985 154 S HN 2.337 nan 8.310 nan 0.000 0.562 155 C N -0.318 118.857 119.300 -0.207 0.000 2.429 155 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 155 C C 2.638 177.652 174.990 0.040 0.000 1.262 155 C CA 0.994 60.033 59.018 0.035 0.000 1.733 155 C CB -2.341 25.491 27.740 0.154 0.000 2.010 155 C HN 0.908 nan 8.230 nan 0.000 0.483 156 T N 1.471 116.055 114.554 0.050 0.000 2.684 156 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 156 T C 1.833 176.420 174.700 -0.187 0.000 1.036 156 T CA 2.416 64.441 62.100 -0.125 0.000 1.148 156 T CB -0.784 68.113 68.868 0.049 0.000 0.863 156 T HN 0.679 nan 8.240 nan 0.000 0.436 157 T N 1.993 116.503 114.554 -0.074 0.000 2.881 157 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 157 T C 1.867 176.535 174.700 -0.054 0.000 1.068 157 T CA 1.131 63.198 62.100 -0.055 0.000 1.131 157 T CB -0.406 68.452 68.868 -0.016 0.000 0.871 157 T HN 0.399 nan 8.240 nan 0.000 0.479 158 N N -0.200 118.484 118.700 -0.027 0.000 2.409 158 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 158 N C 1.869 177.326 175.510 -0.089 0.000 1.032 158 N CA 0.429 53.476 53.050 -0.005 0.000 0.898 158 N CB -0.193 38.354 38.487 0.100 0.000 0.971 158 N HN 0.395 nan 8.380 nan 0.000 0.441 159 C N -0.532 118.616 119.300 -0.252 0.000 2.544 159 C HA 0.210 4.670 4.460 -0.000 0.000 0.280 159 C C 2.378 177.248 174.990 -0.199 0.000 1.295 159 C CA -0.019 58.802 59.018 -0.327 0.000 1.702 159 C CB -1.051 26.170 27.740 -0.865 0.000 2.090 159 C HN 0.412 nan 8.230 nan 0.000 0.493 160 L N 2.343 123.446 121.223 -0.201 0.000 2.017 160 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 160 L C 2.668 179.500 176.870 -0.063 0.000 1.073 160 L CA 2.659 57.430 54.840 -0.114 0.000 0.745 160 L CB -1.149 40.847 42.059 -0.104 0.000 0.894 160 L HN 0.414 nan 8.230 nan 0.000 0.432 161 A N -0.136 122.651 122.820 -0.055 0.000 1.883 161 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 161 A C 0.144 177.721 177.584 -0.010 0.000 1.186 161 A CA 1.925 53.944 52.037 -0.029 0.000 0.624 161 A CB -2.064 16.922 19.000 -0.024 0.000 0.822 161 A HN 0.434 nan 8.150 nan 0.000 0.444 162 P HA -0.114 nan 4.420 nan 0.000 0.216 162 P C 1.569 178.882 177.300 0.021 0.000 1.150 162 P CA 1.418 64.524 63.100 0.009 0.000 0.837 162 P CB -0.091 31.615 31.700 0.010 0.000 0.786 163 V N -0.125 119.797 119.914 0.013 0.000 2.379 163 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 163 V C 2.448 178.570 176.094 0.047 0.000 1.044 163 V CA 2.061 64.380 62.300 0.032 0.000 1.036 163 V CB -1.717 30.116 31.823 0.016 0.000 0.664 163 V HN 0.089 nan 8.190 nan 0.000 0.453 164 A N 0.208 123.046 122.820 0.029 0.000 1.902 164 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 164 A C 2.315 179.947 177.584 0.079 0.000 1.181 164 A CA 2.298 54.362 52.037 0.045 0.000 0.623 164 A CB -0.497 18.506 19.000 0.006 0.000 0.818 164 A HN 0.551 nan 8.150 nan 0.000 0.443 165 K N -0.235 120.199 120.400 0.056 0.000 2.009 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 165 K C 1.770 178.419 176.600 0.082 0.000 1.049 165 K CA 1.963 58.294 56.287 0.074 0.000 0.929 165 K CB -0.383 32.143 32.500 0.043 0.000 0.714 165 K HN 0.199 nan 8.250 nan 0.000 0.440 166 V N 1.302 121.251 119.914 0.059 0.000 2.407 166 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 166 V C 2.339 178.465 176.094 0.054 0.000 1.055 166 V CA 1.333 63.656 62.300 0.038 0.000 1.049 166 V CB -0.447 31.404 31.823 0.047 0.000 0.662 166 V HN 0.263 nan 8.190 nan 0.000 0.455 167 L N -0.431 120.872 121.223 0.133 0.000 2.005 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 167 L C 2.470 179.466 176.870 0.210 0.000 1.072 167 L CA 2.179 57.167 54.840 0.245 0.000 0.744 167 L CB -1.263 40.931 42.059 0.225 0.000 0.895 167 L HN 0.450 nan 8.230 nan 0.000 0.433 168 H N -0.452 118.660 119.070 0.070 0.000 2.353 168 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 168 H C 1.770 177.089 175.328 -0.016 0.000 1.090 168 H CA 1.879 57.952 56.048 0.041 0.000 1.327 168 H CB -0.007 29.769 29.762 0.023 0.000 1.383 168 H HN 0.280 nan 8.280 nan 0.000 0.508 169 D N -0.523 119.831 120.400 -0.077 0.000 2.178 169 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 169 D C 1.526 177.659 176.300 -0.277 0.000 0.980 169 D CA 0.943 54.842 54.000 -0.167 0.000 0.842 169 D CB -0.091 40.659 40.800 -0.083 0.000 0.948 169 D HN 0.505 nan 8.370 nan 0.000 0.472 170 N N -1.051 117.413 118.700 -0.394 0.000 2.415 170 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 170 N C 0.610 175.579 175.510 -0.902 0.000 1.048 170 N CA 0.442 53.033 53.050 -0.764 0.000 0.895 170 N CB 0.437 38.205 38.487 -1.198 0.000 1.036 170 N HN 0.212 nan 8.380 nan 0.000 0.449 171 F N -0.317 119.591 119.950 -0.070 0.000 2.871 171 F HA 0.364 4.891 4.527 -0.000 0.000 0.344 171 F C 0.885 176.641 175.800 -0.075 0.000 1.078 171 F CA -0.332 57.636 58.000 -0.054 0.000 1.149 171 F CB 0.264 39.252 39.000 -0.020 0.000 1.087 171 F HN -0.183 nan 8.300 nan 0.000 0.557 172 G N 2.975 111.753 108.800 -0.038 0.000 3.379 172 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.653 172 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.653 172 G C -0.557 174.443 174.900 0.167 0.000 0.872 172 G CA -0.851 44.187 45.100 -0.103 0.000 0.754 172 G HN 0.075 nan 8.290 nan 0.000 0.467 173 I N 3.841 124.667 120.570 0.427 0.000 2.395 173 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 173 I C 1.648 177.870 176.117 0.174 0.000 1.023 173 I CA -0.440 61.019 61.300 0.264 0.000 1.350 173 I CB 1.079 39.200 38.000 0.201 0.000 1.409 173 I HN 0.511 nan 8.210 nan 0.000 0.507 174 I N 5.059 125.688 120.570 0.098 0.000 2.729 174 I HA 0.010 4.180 4.170 -0.000 0.000 0.256 174 I C 0.759 176.898 176.117 0.037 0.000 1.115 174 I CA 0.611 61.950 61.300 0.065 0.000 1.446 174 I CB 0.194 38.222 38.000 0.047 0.000 1.176 174 I HN 0.629 nan 8.210 nan 0.000 0.446 175 K N 0.310 120.727 120.400 0.029 0.000 2.615 175 K HA 0.696 5.016 4.320 -0.000 0.000 0.291 175 K C -0.985 175.621 176.600 0.011 0.000 1.017 175 K CA -0.914 55.380 56.287 0.012 0.000 0.882 175 K CB 1.979 34.483 32.500 0.007 0.000 1.522 175 K HN 0.004 nan 8.250 nan 0.000 0.412 176 G N -0.264 108.536 108.800 0.001 0.000 2.506 176 G HA2 0.540 4.500 3.960 -0.000 0.000 0.292 176 G HA3 0.540 4.500 3.960 -0.000 0.000 0.292 176 G C -1.754 173.140 174.900 -0.009 0.000 1.425 176 G CA -0.216 44.883 45.100 -0.002 0.000 0.788 176 G HN 0.650 nan 8.290 nan 0.000 0.490 177 T N -1.456 113.091 114.554 -0.011 0.000 2.841 177 T HA 0.787 5.137 4.350 -0.000 0.000 0.296 177 T C -1.092 173.598 174.700 -0.017 0.000 1.166 177 T CA -0.065 62.026 62.100 -0.014 0.000 1.007 177 T CB 1.624 70.485 68.868 -0.013 0.000 1.253 177 T HN 1.739 nan 8.240 nan 0.000 0.511 178 M N 0.293 119.883 119.600 -0.018 0.000 2.562 178 M HA 0.698 5.178 4.480 -0.000 0.000 0.281 178 M C -1.665 174.626 176.300 -0.015 0.000 1.195 178 M CA -0.364 54.924 55.300 -0.020 0.000 0.888 178 M CB 1.709 34.295 32.600 -0.023 0.000 1.731 178 M HN 0.379 nan 8.290 nan 0.000 0.493 179 T N 1.016 115.561 114.554 -0.014 0.000 2.886 179 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 179 T C -1.238 173.468 174.700 0.010 0.000 1.012 179 T CA -0.627 61.471 62.100 -0.004 0.000 0.982 179 T CB 1.827 70.689 68.868 -0.011 0.000 1.018 179 T HN 0.842 nan 8.240 nan 0.000 0.451 180 T N 2.033 116.614 114.554 0.044 0.000 2.770 180 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 180 T C -0.303 174.453 174.700 0.093 0.000 0.988 180 T CA -0.380 61.780 62.100 0.100 0.000 0.957 180 T CB 0.452 69.443 68.868 0.205 0.000 0.930 180 T HN 0.491 nan 8.240 nan 0.000 0.443 181 T N 6.262 120.844 114.554 0.047 0.000 2.794 181 T HA 0.250 4.600 4.350 -0.000 0.000 0.304 181 T C -0.434 174.287 174.700 0.035 0.000 0.973 181 T CA -0.342 61.776 62.100 0.030 0.000 0.972 181 T CB -0.303 68.553 68.868 -0.021 0.000 0.952 181 T HN 0.559 nan 8.240 nan 0.000 0.509 182 H N 1.849 120.906 119.070 -0.022 0.000 2.472 182 H HA 0.422 4.978 4.556 -0.000 0.000 0.338 182 H C 0.197 175.484 175.328 -0.068 0.000 1.133 182 H CA -0.417 55.603 56.048 -0.046 0.000 1.216 182 H CB 1.543 31.302 29.762 -0.005 0.000 1.497 182 H HN 0.474 nan 8.280 nan 0.000 0.500 183 S N 2.606 118.169 115.700 -0.228 0.000 2.589 183 S HA 0.055 4.525 4.470 -0.000 0.000 0.265 183 S C -0.411 174.185 174.600 -0.007 0.000 1.342 183 S CA -0.458 57.606 58.200 -0.227 0.000 1.005 183 S CB 0.149 63.142 63.200 -0.344 0.000 0.909 183 S HN 0.457 nan 8.310 nan 0.000 0.555 184 Y N -0.087 120.263 120.300 0.084 0.000 2.260 184 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 184 Y C 0.725 176.679 175.900 0.090 0.000 1.317 184 Y CA -0.993 57.157 58.100 0.084 0.000 1.514 184 Y CB -0.431 38.055 38.460 0.043 0.000 1.382 184 Y HN 0.650 nan 8.280 nan 0.000 0.581 185 T N -2.823 111.926 114.554 0.324 0.000 2.816 185 T HA 0.390 4.740 4.350 -0.000 0.000 0.299 185 T C 0.095 174.889 174.700 0.157 0.000 1.230 185 T CA -1.031 61.196 62.100 0.212 0.000 1.007 185 T CB 0.838 69.787 68.868 0.135 0.000 1.289 185 T HN 0.689 nan 8.240 nan 0.000 0.508 186 L N 0.478 121.771 121.223 0.115 0.000 2.642 186 L HA 0.063 4.403 4.340 -0.000 0.000 0.236 186 L C 1.913 178.829 176.870 0.077 0.000 1.169 186 L CA 1.115 56.004 54.840 0.081 0.000 0.851 186 L CB -0.454 41.647 42.059 0.068 0.000 0.968 186 L HN 0.783 nan 8.230 nan 0.000 0.453 187 D N -1.031 119.422 120.400 0.089 0.000 2.355 187 D HA -0.046 4.594 4.640 -0.000 0.000 0.218 187 D C 0.945 177.345 176.300 0.166 0.000 1.004 187 D CA 0.338 54.414 54.000 0.126 0.000 0.880 187 D CB 0.389 41.261 40.800 0.120 0.000 0.911 187 D HN 0.306 nan 8.370 nan 0.000 0.528 188 Q N -0.127 119.724 119.800 0.085 0.000 2.199 188 Q HA 0.407 4.747 4.340 -0.000 0.000 0.232 188 Q C -0.274 175.743 176.000 0.028 0.000 0.969 188 Q CA -0.836 54.981 55.803 0.024 0.000 0.925 188 Q CB 1.195 29.942 28.738 0.015 0.000 1.198 188 Q HN -0.041 nan 8.270 nan 0.000 0.494 189 R N 1.345 121.843 120.500 -0.004 0.000 2.407 189 R HA 0.241 4.581 4.340 -0.000 0.000 0.303 189 R C 0.767 177.030 176.300 -0.061 0.000 0.981 189 R CA -0.215 55.881 56.100 -0.007 0.000 0.905 189 R CB 0.707 31.015 30.300 0.014 0.000 1.099 189 R HN 0.778 nan 8.270 nan 0.000 0.459 190 I N 1.738 122.267 120.570 -0.068 0.000 2.614 190 I HA -0.050 4.120 4.170 -0.000 0.000 0.258 190 I C -0.206 175.865 176.117 -0.078 0.000 1.189 190 I CA 1.224 62.461 61.300 -0.106 0.000 1.462 190 I CB 0.403 38.352 38.000 -0.086 0.000 1.092 190 I HN 0.326 nan 8.210 nan 0.000 0.442 191 L N -0.267 120.928 121.223 -0.046 0.000 2.518 191 L HA 0.300 4.640 4.340 -0.000 0.000 0.257 191 L C -1.121 175.738 176.870 -0.019 0.000 0.980 191 L CA -1.239 53.582 54.840 -0.032 0.000 0.837 191 L CB 1.465 43.510 42.059 -0.023 0.000 1.410 191 L HN -0.216 nan 8.230 nan 0.000 0.410 192 D N 2.468 122.859 120.400 -0.014 0.000 2.661 192 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 192 D C -0.147 176.154 176.300 0.003 0.000 1.196 192 D CA 0.913 54.910 54.000 -0.006 0.000 0.881 192 D CB 0.531 41.328 40.800 -0.005 0.000 1.141 192 D HN 0.651 nan 8.370 nan 0.000 0.530 193 A N 1.902 124.730 122.820 0.014 0.000 2.589 193 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 193 A C -0.017 177.596 177.584 0.047 0.000 1.062 193 A CA -0.867 51.184 52.037 0.024 0.000 0.686 193 A CB 1.109 20.122 19.000 0.022 0.000 1.282 193 A HN 0.427 nan 8.150 nan 0.000 0.404 194 S N 1.971 117.696 115.700 0.041 0.000 2.558 194 S HA 0.383 4.853 4.470 -0.000 0.000 0.291 194 S C 0.004 174.667 174.600 0.106 0.000 1.306 194 S CA 0.389 58.623 58.200 0.056 0.000 1.056 194 S CB 0.146 63.362 63.200 0.027 0.000 0.836 194 S HN 1.161 nan 8.310 nan 0.000 0.504 195 H N 1.390 120.455 119.070 -0.009 0.000 3.042 195 H HA 0.318 4.874 4.556 -0.000 0.000 0.346 195 H C 0.400 175.722 175.328 -0.011 0.000 1.294 195 H CA -0.727 55.315 56.048 -0.011 0.000 1.141 195 H CB 1.271 31.026 29.762 -0.011 0.000 1.872 195 H HN 0.562 nan 8.280 nan 0.000 0.541 196 R N 0.445 120.982 120.500 0.063 0.000 2.096 196 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 196 R C 0.309 176.731 176.300 0.202 0.000 1.139 196 R CA 1.557 57.714 56.100 0.095 0.000 0.952 196 R CB -0.353 29.962 30.300 0.024 0.000 0.854 196 R HN 0.390 nan 8.270 nan 0.000 0.436 197 D N 0.362 121.015 120.400 0.423 0.000 2.380 197 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 197 D C 0.501 176.815 176.300 0.024 0.000 1.154 197 D CA -0.337 53.739 54.000 0.127 0.000 0.859 197 D CB 0.764 41.569 40.800 0.008 0.000 1.045 197 D HN -0.155 nan 8.370 nan 0.000 0.495 198 L N 4.108 125.346 121.223 0.025 0.000 2.450 198 L HA -0.113 4.227 4.340 -0.000 0.000 0.225 198 L C 2.324 179.172 176.870 -0.036 0.000 1.145 198 L CA 1.182 56.025 54.840 0.004 0.000 0.801 198 L CB -0.447 41.617 42.059 0.009 0.000 0.924 198 L HN 0.396 nan 8.230 nan 0.000 0.447 199 R N -0.841 119.619 120.500 -0.066 0.000 2.075 199 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 199 R C 1.997 178.218 176.300 -0.131 0.000 1.118 199 R CA 0.476 56.531 56.100 -0.075 0.000 0.986 199 R CB -0.261 30.003 30.300 -0.060 0.000 0.884 199 R HN 0.319 nan 8.270 nan 0.000 0.439 200 R N 0.884 121.231 120.500 -0.254 0.000 2.357 200 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 200 R C 1.750 177.833 176.300 -0.363 0.000 1.047 200 R CA 0.637 56.501 56.100 -0.395 0.000 1.034 200 R CB -0.044 29.807 30.300 -0.749 0.000 0.875 200 R HN 0.164 nan 8.270 nan 0.000 0.473 201 A N 0.985 123.682 122.820 -0.204 0.000 2.119 201 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 201 A C 0.639 178.203 177.584 -0.033 0.000 1.152 201 A CA 0.386 52.398 52.037 -0.042 0.000 0.708 201 A CB 0.143 19.156 19.000 0.021 0.000 0.805 201 A HN 0.005 nan 8.150 nan 0.000 0.460 202 R N -0.098 120.370 120.500 -0.053 0.000 2.459 202 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 202 R C 0.200 176.477 176.300 -0.038 0.000 1.050 202 R CA 0.045 56.124 56.100 -0.035 0.000 1.055 202 R CB 0.073 30.356 30.300 -0.029 0.000 1.045 202 R HN 0.194 nan 8.270 nan 0.000 0.495 203 A N 2.028 124.828 122.820 -0.033 0.000 2.540 203 A HA 0.116 4.436 4.320 -0.000 0.000 0.268 203 A C 1.453 179.006 177.584 -0.051 0.000 1.061 203 A CA 0.803 52.812 52.037 -0.046 0.000 0.821 203 A CB -0.324 18.656 19.000 -0.034 0.000 0.970 203 A HN 0.856 nan 8.150 nan 0.000 0.524 204 A N 3.432 126.198 122.820 -0.091 0.000 1.902 204 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 204 A C 2.216 179.773 177.584 -0.045 0.000 1.181 204 A CA 1.915 53.902 52.037 -0.084 0.000 0.623 204 A CB -0.562 18.320 19.000 -0.197 0.000 0.818 204 A HN 1.768 nan 8.150 nan 0.000 0.443 205 A N -0.532 122.203 122.820 -0.142 0.000 2.235 205 A HA 0.327 4.647 4.320 -0.000 0.000 0.208 205 A C 1.210 178.820 177.584 0.044 0.000 1.172 205 A CA 1.205 53.234 52.037 -0.013 0.000 0.786 205 A CB -0.563 18.389 19.000 -0.080 0.000 0.804 205 A HN 1.240 nan 8.150 nan 0.000 0.479 206 V N -3.685 116.241 119.914 0.020 0.000 2.872 206 V HA 0.465 4.585 4.120 -0.000 0.000 0.367 206 V C -0.873 175.236 176.094 0.024 0.000 1.343 206 V CA -0.820 61.495 62.300 0.024 0.000 1.219 206 V CB -0.806 31.022 31.823 0.008 0.000 1.308 206 V HN 0.286 nan 8.190 nan 0.000 0.610 207 N N 0.381 119.104 118.700 0.037 0.000 2.710 207 N HA 0.605 5.345 4.740 -0.000 0.000 0.257 207 N C -1.600 173.936 175.510 0.045 0.000 1.327 207 N CA -0.436 52.632 53.050 0.030 0.000 0.861 207 N CB 2.835 41.331 38.487 0.015 0.000 1.532 207 N HN 0.216 nan 8.380 nan 0.000 0.499 208 I N 1.397 121.987 120.570 0.033 0.000 2.339 208 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 208 I C -0.102 176.029 176.117 0.023 0.000 0.994 208 I CA -0.904 60.417 61.300 0.035 0.000 1.191 208 I CB 1.639 39.655 38.000 0.026 0.000 1.343 208 I HN 0.203 nan 8.210 nan 0.000 0.458 209 V N 6.685 126.614 119.914 0.024 0.000 2.483 209 V HA 0.646 4.766 4.120 -0.000 0.000 0.297 209 V C -2.806 173.287 176.094 -0.001 0.000 1.027 209 V CA -2.283 60.020 62.300 0.005 0.000 0.855 209 V CB 1.846 33.664 31.823 -0.009 0.000 0.995 209 V HN 0.427 nan 8.190 nan 0.000 0.424 210 P HA 0.473 nan 4.420 nan 0.000 0.276 210 P C -0.596 176.690 177.300 -0.023 0.000 1.230 210 P CA 0.294 63.388 63.100 -0.010 0.000 0.776 210 P CB 1.099 32.793 31.700 -0.009 0.000 0.888 211 T N 0.575 115.114 114.554 -0.025 0.000 2.932 211 T HA 0.462 4.812 4.350 -0.000 0.000 0.318 211 T C -0.662 174.019 174.700 -0.032 0.000 1.265 211 T CA -0.520 61.557 62.100 -0.037 0.000 1.036 211 T CB 0.598 69.433 68.868 -0.056 0.000 1.209 211 T HN 0.420 nan 8.240 nan 0.000 0.484 212 T N 1.182 115.719 114.554 -0.028 0.000 2.900 212 T HA 0.538 4.888 4.350 -0.000 0.000 0.307 212 T C 0.219 174.899 174.700 -0.033 0.000 1.065 212 T CA -0.364 61.722 62.100 -0.024 0.000 1.105 212 T CB 1.104 69.962 68.868 -0.017 0.000 0.979 212 T HN 0.690 nan 8.240 nan 0.000 0.544 213 T N -0.060 114.476 114.554 -0.030 0.000 2.912 213 T HA 0.617 4.967 4.350 -0.000 0.000 0.299 213 T C 0.907 175.590 174.700 -0.028 0.000 1.052 213 T CA -0.175 61.904 62.100 -0.036 0.000 0.996 213 T CB 1.266 70.115 68.868 -0.033 0.000 1.070 213 T HN 0.882 nan 8.240 nan 0.000 0.465 214 G N 1.318 110.100 108.800 -0.030 0.000 3.159 214 G HA2 0.417 4.377 3.960 -0.000 0.000 0.232 214 G HA3 0.417 4.377 3.960 -0.000 0.000 0.232 214 G C 1.524 176.406 174.900 -0.029 0.000 1.116 214 G CA 0.628 45.712 45.100 -0.027 0.000 0.767 214 G HN 0.950 nan 8.290 nan 0.000 0.547 215 A N 1.498 124.300 122.820 -0.030 0.000 1.927 215 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 215 A C 2.759 180.322 177.584 -0.035 0.000 1.185 215 A CA 2.513 54.531 52.037 -0.032 0.000 0.639 215 A CB -0.748 18.234 19.000 -0.030 0.000 0.820 215 A HN 0.771 nan 8.150 nan 0.000 0.451 216 A N -0.386 122.416 122.820 -0.031 0.000 1.858 216 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 216 A C 2.127 179.690 177.584 -0.035 0.000 1.190 216 A CA 1.865 53.883 52.037 -0.032 0.000 0.617 216 A CB -0.476 18.508 19.000 -0.027 0.000 0.827 216 A HN 0.565 nan 8.150 nan 0.000 0.443 217 K N -0.267 120.114 120.400 -0.032 0.000 2.097 217 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 217 K C 2.122 178.699 176.600 -0.039 0.000 1.050 217 K CA 0.982 57.249 56.287 -0.033 0.000 0.938 217 K CB -0.313 32.170 32.500 -0.028 0.000 0.718 217 K HN 0.426 nan 8.250 nan 0.000 0.442 218 A N 1.166 123.964 122.820 -0.038 0.000 2.125 218 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 218 A C 2.226 179.781 177.584 -0.048 0.000 1.156 218 A CA 1.011 53.023 52.037 -0.042 0.000 0.671 218 A CB -0.531 18.448 19.000 -0.036 0.000 0.794 218 A HN 0.065 nan 8.150 nan 0.000 0.459 219 V N -0.275 119.610 119.914 -0.048 0.000 2.490 219 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 219 V C 3.000 179.057 176.094 -0.061 0.000 1.061 219 V CA 1.733 64.002 62.300 -0.052 0.000 1.064 219 V CB -1.122 30.669 31.823 -0.053 0.000 0.670 219 V HN 0.621 nan 8.190 nan 0.000 0.461 220 A N -0.063 122.719 122.820 -0.062 0.000 1.978 220 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 220 A C 2.175 179.718 177.584 -0.069 0.000 1.170 220 A CA 1.751 53.748 52.037 -0.067 0.000 0.636 220 A CB -0.546 18.419 19.000 -0.058 0.000 0.810 220 A HN 0.548 nan 8.150 nan 0.000 0.448 221 L N -0.426 120.753 121.223 -0.075 0.000 2.131 221 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 221 L C 2.235 179.038 176.870 -0.111 0.000 1.092 221 L CA 1.531 56.312 54.840 -0.100 0.000 0.759 221 L CB -0.397 41.592 42.059 -0.117 0.000 0.903 221 L HN 0.483 nan 8.230 nan 0.000 0.435 222 V N -4.574 115.289 119.914 -0.085 0.000 3.643 222 V HA 0.277 4.397 4.120 -0.000 0.000 0.280 222 V C 0.905 176.972 176.094 -0.044 0.000 1.351 222 V CA -0.047 62.213 62.300 -0.068 0.000 1.073 222 V CB 0.340 32.135 31.823 -0.047 0.000 0.863 222 V HN 0.205 nan 8.190 nan 0.000 0.436 223 I N 1.297 121.835 120.570 -0.054 0.000 2.796 223 I HA 0.341 4.511 4.170 -0.000 0.000 0.279 223 I C -2.109 173.963 176.117 -0.076 0.000 1.289 223 I CA -1.521 59.744 61.300 -0.057 0.000 1.021 223 I CB 2.044 39.999 38.000 -0.074 0.000 1.414 223 I HN 0.004 nan 8.210 nan 0.000 0.562 224 P HA -0.183 nan 4.420 nan 0.000 0.220 224 P C 1.144 178.408 177.300 -0.061 0.000 1.144 224 P CA 1.398 64.467 63.100 -0.051 0.000 0.800 224 P CB 0.289 31.970 31.700 -0.031 0.000 0.772 225 E N -0.692 119.460 120.200 -0.079 0.000 2.204 225 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 225 E C 1.467 177.964 176.600 -0.172 0.000 0.989 225 E CA 0.603 56.944 56.400 -0.098 0.000 0.824 225 E CB -0.416 29.236 29.700 -0.079 0.000 0.756 225 E HN 0.307 nan 8.360 nan 0.000 0.477 226 L N 1.096 122.190 121.223 -0.215 0.000 2.627 226 L HA 0.047 4.387 4.340 -0.000 0.000 0.233 226 L C 1.007 177.815 176.870 -0.103 0.000 1.144 226 L CA 0.003 54.727 54.840 -0.193 0.000 0.892 226 L CB -0.214 41.724 42.059 -0.201 0.000 1.039 226 L HN -0.044 nan 8.230 nan 0.000 0.442 227 K N 0.905 121.257 120.400 -0.079 0.000 2.484 227 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 227 K C 1.241 177.816 176.600 -0.041 0.000 1.013 227 K CA 0.937 57.192 56.287 -0.053 0.000 1.029 227 K CB 0.455 32.930 32.500 -0.041 0.000 0.902 227 K HN 0.259 nan 8.250 nan 0.000 0.481 228 G N 3.621 112.400 108.800 -0.034 0.000 2.220 228 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 228 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 228 G C 0.692 175.578 174.900 -0.024 0.000 0.977 228 G CA 0.875 45.960 45.100 -0.025 0.000 0.634 228 G HN 0.748 nan 8.290 nan 0.000 0.539 229 K N -0.640 119.740 120.400 -0.032 0.000 2.393 229 K HA 0.431 4.751 4.320 -0.000 0.000 0.193 229 K C 0.603 177.188 176.600 -0.025 0.000 1.026 229 K CA 0.269 56.540 56.287 -0.027 0.000 1.064 229 K CB 0.359 32.837 32.500 -0.037 0.000 0.833 229 K HN 0.386 nan 8.250 nan 0.000 0.521 230 L N 0.553 121.759 121.223 -0.029 0.000 2.410 230 L HA 0.356 4.696 4.340 -0.000 0.000 0.270 230 L C -0.776 176.080 176.870 -0.023 0.000 0.983 230 L CA -0.704 54.120 54.840 -0.026 0.000 0.822 230 L CB 2.085 44.125 42.059 -0.032 0.000 1.285 230 L HN 0.011 nan 8.230 nan 0.000 0.409 231 N N 0.464 119.152 118.700 -0.019 0.000 2.509 231 N HA 0.875 5.615 4.740 -0.000 0.000 0.280 231 N C -0.816 174.683 175.510 -0.017 0.000 1.306 231 N CA -0.562 52.478 53.050 -0.018 0.000 0.782 231 N CB 3.045 41.523 38.487 -0.015 0.000 1.493 231 N HN 0.725 nan 8.380 nan 0.000 0.498 232 G N -0.155 108.635 108.800 -0.016 0.000 2.430 232 G HA2 0.522 4.482 3.960 -0.000 0.000 0.300 232 G HA3 0.522 4.482 3.960 -0.000 0.000 0.300 232 G C -1.821 173.072 174.900 -0.012 0.000 1.330 232 G CA -0.640 44.451 45.100 -0.014 0.000 0.813 232 G HN 0.659 nan 8.290 nan 0.000 0.487 233 I N -3.567 116.998 120.570 -0.009 0.000 3.263 233 I HA 0.918 5.088 4.170 -0.000 0.000 0.314 233 I C -0.618 175.499 176.117 -0.000 0.000 1.269 233 I CA -1.565 59.730 61.300 -0.008 0.000 0.942 233 I CB 1.886 39.881 38.000 -0.008 0.000 1.305 233 I HN 1.219 nan 8.210 nan 0.000 0.474 234 A N 2.885 125.703 122.820 -0.003 0.000 2.401 234 A HA 0.879 5.199 4.320 -0.000 0.000 0.310 234 A C -1.271 176.322 177.584 0.014 0.000 1.075 234 A CA -0.645 51.399 52.037 0.011 0.000 0.746 234 A CB 1.734 20.724 19.000 -0.016 0.000 1.277 234 A HN 0.697 nan 8.150 nan 0.000 0.425 235 L N 3.030 124.275 121.223 0.037 0.000 2.342 235 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 235 L C -0.269 176.637 176.870 0.060 0.000 0.997 235 L CA -0.854 54.006 54.840 0.033 0.000 0.838 235 L CB 1.400 43.473 42.059 0.024 0.000 1.224 235 L HN 0.648 nan 8.230 nan 0.000 0.416 236 R N 2.792 123.326 120.500 0.057 0.000 2.340 236 R HA 0.509 4.849 4.340 -0.000 0.000 0.300 236 R C -0.426 175.928 176.300 0.090 0.000 1.069 236 R CA -0.311 55.844 56.100 0.092 0.000 0.984 236 R CB 1.555 31.905 30.300 0.084 0.000 1.003 236 R HN 0.457 nan 8.270 nan 0.000 0.459 237 V N 0.441 120.408 119.914 0.089 0.000 3.001 237 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 237 V C -2.444 173.709 176.094 0.099 0.000 1.099 237 V CA -2.835 59.512 62.300 0.079 0.000 0.989 237 V CB 2.339 34.187 31.823 0.041 0.000 1.040 237 V HN 0.457 nan 8.190 nan 0.000 0.434 238 P HA 0.194 nan 4.420 nan 0.000 0.238 238 P C -0.254 177.073 177.300 0.045 0.000 1.679 238 P CA 0.638 63.889 63.100 0.251 0.000 1.080 238 P CB -0.868 30.955 31.700 0.205 0.000 1.961 239 T N -2.120 112.240 114.554 -0.323 0.000 2.912 239 T HA 0.411 4.761 4.350 -0.000 0.000 0.299 239 T C -2.375 171.809 174.700 -0.861 0.000 1.052 239 T CA -2.325 59.555 62.100 -0.365 0.000 0.996 239 T CB 2.514 71.260 68.868 -0.203 0.000 1.070 239 T HN -0.133 nan 8.240 nan 0.000 0.465 240 P HA 0.115 nan 4.420 nan 0.000 0.241 240 P C -0.096 177.043 177.300 -0.268 0.000 1.191 240 P CA 0.454 63.272 63.100 -0.470 0.000 0.771 240 P CB 0.063 31.736 31.700 -0.045 0.000 0.929 241 N N -1.491 117.062 118.700 -0.245 0.000 4.059 241 N HA 0.272 5.012 4.740 -0.000 0.000 0.212 241 N C -2.054 173.358 175.510 -0.163 0.000 1.159 241 N CA -0.206 52.744 53.050 -0.167 0.000 0.967 241 N CB 0.821 39.266 38.487 -0.071 0.000 1.589 241 N HN -0.259 nan 8.380 nan 0.000 0.549 242 V N 0.565 120.361 119.914 -0.196 0.000 3.148 242 V HA -0.010 4.110 4.120 -0.000 0.000 0.455 242 V C -0.725 175.197 176.094 -0.286 0.000 0.682 242 V CA -0.012 62.183 62.300 -0.176 0.000 1.992 242 V CB -1.125 30.674 31.823 -0.040 0.000 2.465 242 V HN 0.827 nan 8.190 nan 0.000 0.494 243 S N 2.487 117.856 115.700 -0.552 0.000 2.704 243 S HA 0.943 5.413 4.470 -0.000 0.000 0.296 243 S C -0.598 173.759 174.600 -0.406 0.000 1.138 243 S CA -0.386 57.435 58.200 -0.631 0.000 0.875 243 S CB 2.611 65.122 63.200 -1.149 0.000 1.151 243 S HN 1.576 nan 8.310 nan 0.000 0.500 244 V N 1.599 121.401 119.914 -0.187 0.000 2.888 244 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 244 V C -1.333 174.771 176.094 0.017 0.000 1.114 244 V CA -0.666 61.543 62.300 -0.152 0.000 0.940 244 V CB 1.920 33.304 31.823 -0.731 0.000 1.021 244 V HN 0.869 nan 8.190 nan 0.000 0.426 245 V N 2.259 122.184 119.914 0.018 0.000 2.581 245 V HA 0.765 4.885 4.120 -0.000 0.000 0.303 245 V C -0.732 175.297 176.094 -0.108 0.000 1.041 245 V CA -0.416 61.876 62.300 -0.012 0.000 0.907 245 V CB 1.793 33.602 31.823 -0.023 0.000 0.994 245 V HN 0.907 nan 8.190 nan 0.000 0.442 246 D N 3.967 124.317 120.400 -0.082 0.000 2.472 246 D HA 0.397 5.037 4.640 -0.000 0.000 0.234 246 D C -1.027 175.239 176.300 -0.056 0.000 1.088 246 D CA -0.266 53.682 54.000 -0.087 0.000 0.882 246 D CB 1.414 42.166 40.800 -0.080 0.000 1.037 246 D HN 0.648 nan 8.370 nan 0.000 0.520 247 L N 4.702 125.893 121.223 -0.053 0.000 2.282 247 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 247 L C -1.299 175.554 176.870 -0.029 0.000 1.033 247 L CA -0.604 54.215 54.840 -0.035 0.000 0.807 247 L CB 1.570 43.612 42.059 -0.028 0.000 1.209 247 L HN 0.165 nan 8.230 nan 0.000 0.423 248 V N 6.251 126.151 119.914 -0.023 0.000 2.407 248 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 248 V C -0.521 175.565 176.094 -0.012 0.000 1.018 248 V CA -0.532 61.756 62.300 -0.021 0.000 0.842 248 V CB 1.778 33.588 31.823 -0.022 0.000 0.996 248 V HN 0.648 nan 8.190 nan 0.000 0.426 249 V N 2.536 122.445 119.914 -0.009 0.000 2.789 249 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 249 V C -0.590 175.503 176.094 -0.001 0.000 1.073 249 V CA -0.836 61.467 62.300 0.004 0.000 0.921 249 V CB 1.829 33.668 31.823 0.026 0.000 1.009 249 V HN 0.902 nan 8.190 nan 0.000 0.426 250 Q N 2.985 122.790 119.800 0.008 0.000 2.296 250 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 250 Q C -0.427 175.589 176.000 0.026 0.000 0.942 250 Q CA -0.574 55.232 55.803 0.005 0.000 0.939 250 Q CB 1.766 30.508 28.738 0.007 0.000 1.198 250 Q HN 1.185 nan 8.270 nan 0.000 0.429 251 V N 1.205 121.130 119.914 0.019 0.000 3.211 251 V HA 0.399 4.519 4.120 -0.000 0.000 0.319 251 V C 0.682 176.809 176.094 0.056 0.000 1.096 251 V CA -0.406 61.929 62.300 0.059 0.000 1.029 251 V CB 1.650 33.512 31.823 0.064 0.000 1.137 251 V HN 0.951 nan 8.190 nan 0.000 0.453 252 E N 0.894 121.143 120.200 0.082 0.000 2.057 252 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 252 E C 0.758 177.396 176.600 0.064 0.000 0.969 252 E CA 1.146 57.583 56.400 0.061 0.000 0.812 252 E CB -0.006 29.725 29.700 0.052 0.000 0.777 252 E HN 0.733 nan 8.360 nan 0.000 0.455 253 K N 2.690 123.155 120.400 0.108 0.000 2.285 253 K HA 0.235 4.555 4.320 -0.000 0.000 0.286 253 K C -2.322 174.340 176.600 0.104 0.000 1.072 253 K CA -2.134 54.225 56.287 0.121 0.000 0.913 253 K CB 1.181 33.791 32.500 0.185 0.000 1.067 253 K HN 0.206 nan 8.250 nan 0.000 0.479 254 P HA -0.060 nan 4.420 nan 0.000 0.268 254 P C -0.150 177.138 177.300 -0.021 0.000 1.208 254 P CA -0.028 63.068 63.100 -0.008 0.000 0.777 254 P CB 1.092 32.791 31.700 -0.002 0.000 0.875 255 T N -0.152 114.339 114.554 -0.106 0.000 2.653 255 T HA 0.637 4.987 4.350 -0.000 0.000 0.306 255 T C -1.323 173.299 174.700 -0.130 0.000 1.426 255 T CA -0.700 61.319 62.100 -0.135 0.000 1.008 255 T CB 0.609 69.226 68.868 -0.418 0.000 1.692 255 T HN 0.428 nan 8.240 nan 0.000 0.483 256 I N -0.866 119.637 120.570 -0.113 0.000 2.934 256 I HA 0.560 4.730 4.170 -0.000 0.000 0.306 256 I C 1.256 177.329 176.117 -0.073 0.000 1.110 256 I CA -0.883 60.373 61.300 -0.074 0.000 1.019 256 I CB 1.728 39.712 38.000 -0.026 0.000 1.227 256 I HN 0.582 nan 8.210 nan 0.000 0.434 257 T N 0.773 115.298 114.554 -0.049 0.000 2.620 257 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 257 T C 1.459 176.166 174.700 0.011 0.000 1.044 257 T CA 2.517 64.603 62.100 -0.024 0.000 1.161 257 T CB -0.323 68.541 68.868 -0.007 0.000 0.862 257 T HN 0.804 nan 8.240 nan 0.000 0.438 258 E N 0.362 120.575 120.200 0.022 0.000 2.204 258 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 258 E C 2.289 178.924 176.600 0.058 0.000 0.990 258 E CA 0.913 57.341 56.400 0.047 0.000 0.821 258 E CB -0.077 29.647 29.700 0.040 0.000 0.750 258 E HN 0.596 nan 8.360 nan 0.000 0.477 259 Q N 0.317 120.149 119.800 0.053 0.000 2.049 259 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 259 Q C 2.428 178.540 176.000 0.187 0.000 0.971 259 Q CA 1.692 57.560 55.803 0.109 0.000 0.833 259 Q CB 0.034 28.847 28.738 0.124 0.000 0.896 259 Q HN 0.311 nan 8.270 nan 0.000 0.434 260 V N -0.932 119.051 119.914 0.115 0.000 2.407 260 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 260 V C 1.456 177.654 176.094 0.173 0.000 1.055 260 V CA 2.351 64.762 62.300 0.186 0.000 1.049 260 V CB -0.918 30.896 31.823 -0.015 0.000 0.662 260 V HN 0.381 nan 8.190 nan 0.000 0.455 261 N N 0.146 118.929 118.700 0.139 0.000 2.166 261 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 261 N C 1.910 177.450 175.510 0.051 0.000 1.019 261 N CA 1.678 54.845 53.050 0.195 0.000 0.856 261 N CB -0.164 38.470 38.487 0.245 0.000 0.993 261 N HN 0.684 nan 8.380 nan 0.000 0.426 262 E N 0.267 120.484 120.200 0.028 0.000 2.072 262 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 262 E C 2.307 178.874 176.600 -0.054 0.000 0.985 262 E CA 1.367 57.737 56.400 -0.051 0.000 0.801 262 E CB 0.005 29.705 29.700 -0.001 0.000 0.750 262 E HN 0.339 nan 8.360 nan 0.000 0.452 263 V N -0.335 119.599 119.914 0.033 0.000 2.358 263 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 263 V C 2.230 178.324 176.094 -0.001 0.000 1.047 263 V CA 1.347 63.653 62.300 0.010 0.000 1.035 263 V CB -0.808 31.027 31.823 0.022 0.000 0.658 263 V HN 0.152 nan 8.190 nan 0.000 0.452 264 L N 0.039 121.290 121.223 0.047 0.000 2.012 264 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 264 L C 3.037 179.888 176.870 -0.033 0.000 1.073 264 L CA 2.581 57.462 54.840 0.068 0.000 0.748 264 L CB -0.744 41.425 42.059 0.183 0.000 0.891 264 L HN 0.457 nan 8.230 nan 0.000 0.431 265 Q N -0.111 119.515 119.800 -0.289 0.000 2.084 265 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 265 Q C 2.312 178.170 176.000 -0.237 0.000 0.978 265 Q CA 1.302 56.766 55.803 -0.565 0.000 0.844 265 Q CB 0.095 28.143 28.738 -1.150 0.000 0.898 265 Q HN 0.166 nan 8.270 nan 0.000 0.426 266 K N 0.484 120.787 120.400 -0.162 0.000 2.020 266 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 266 K C 1.925 178.492 176.600 -0.055 0.000 1.050 266 K CA 1.510 57.742 56.287 -0.091 0.000 0.929 266 K CB -0.669 31.790 32.500 -0.068 0.000 0.714 266 K HN 0.322 nan 8.250 nan 0.000 0.443 267 A N 1.091 123.888 122.820 -0.039 0.000 1.873 267 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 267 A C 2.252 179.840 177.584 0.006 0.000 1.193 267 A CA 3.063 55.094 52.037 -0.010 0.000 0.629 267 A CB -1.053 17.950 19.000 0.006 0.000 0.826 267 A HN 0.560 nan 8.150 nan 0.000 0.447 268 S N -0.469 115.242 115.700 0.018 0.000 2.440 268 S HA -0.253 4.217 4.470 -0.000 0.000 0.238 268 S C 1.718 176.338 174.600 0.034 0.000 1.010 268 S CA 1.655 59.886 58.200 0.050 0.000 0.972 268 S CB -0.496 62.767 63.200 0.105 0.000 0.774 268 S HN 0.733 nan 8.310 nan 0.000 0.501 269 Q N 0.526 120.329 119.800 0.005 0.000 2.376 269 Q HA 0.105 4.445 4.340 -0.000 0.000 0.206 269 Q C 1.973 177.975 176.000 0.003 0.000 0.921 269 Q CA 1.197 57.002 55.803 0.005 0.000 0.911 269 Q CB 0.303 29.033 28.738 -0.013 0.000 1.032 269 Q HN 0.897 nan 8.270 nan 0.000 0.510 270 T N -2.875 111.678 114.554 -0.002 0.000 2.995 270 T HA -0.038 4.312 4.350 -0.000 0.000 0.170 270 T C 2.031 176.733 174.700 0.003 0.000 0.844 270 T CA 0.703 62.802 62.100 -0.002 0.000 1.137 270 T CB -0.831 68.031 68.868 -0.010 0.000 2.193 270 T HN 0.123 nan 8.240 nan 0.000 0.384 271 T N 0.462 115.015 114.554 -0.001 0.000 2.849 271 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 271 T C 1.548 176.255 174.700 0.010 0.000 1.066 271 T CA 1.072 63.174 62.100 0.003 0.000 1.130 271 T CB -0.507 68.360 68.868 -0.002 0.000 0.864 271 T HN 0.276 nan 8.240 nan 0.000 0.481 272 M N 0.484 120.093 119.600 0.015 0.000 2.405 272 M HA 0.400 4.880 4.480 -0.000 0.000 0.292 272 M C 0.428 176.747 176.300 0.031 0.000 1.111 272 M CA -0.322 54.993 55.300 0.024 0.000 0.979 272 M CB -0.135 32.484 32.600 0.031 0.000 1.426 272 M HN 0.280 nan 8.290 nan 0.000 0.509 273 K N 0.799 121.215 120.400 0.026 0.000 2.511 273 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 273 K C 1.188 177.809 176.600 0.034 0.000 1.008 273 K CA 1.380 57.686 56.287 0.032 0.000 1.050 273 K CB 0.262 32.777 32.500 0.025 0.000 0.889 273 K HN 0.548 nan 8.250 nan 0.000 0.484 274 G N 3.647 112.475 108.800 0.046 0.000 2.225 274 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 274 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 274 G C 0.521 175.450 174.900 0.048 0.000 0.988 274 G CA 0.244 45.372 45.100 0.046 0.000 0.625 274 G HN 0.538 nan 8.290 nan 0.000 0.527 275 I N 0.266 120.864 120.570 0.046 0.000 3.136 275 I HA 0.417 4.587 4.170 -0.000 0.000 0.262 275 I C 1.480 177.631 176.117 0.057 0.000 1.132 275 I CA 0.291 61.618 61.300 0.044 0.000 1.450 275 I CB -0.509 37.510 38.000 0.031 0.000 1.315 275 I HN 0.132 nan 8.210 nan 0.000 0.460 276 I N 1.845 122.452 120.570 0.061 0.000 2.392 276 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 276 I C 0.240 176.418 176.117 0.102 0.000 0.985 276 I CA -0.419 60.928 61.300 0.077 0.000 1.221 276 I CB 1.654 39.702 38.000 0.079 0.000 1.366 276 I HN 0.035 nan 8.210 nan 0.000 0.467 277 K N 5.633 126.101 120.400 0.113 0.000 2.221 277 K HA 0.318 4.638 4.320 -0.000 0.000 0.258 277 K C -1.623 175.084 176.600 0.179 0.000 0.944 277 K CA -0.616 55.753 56.287 0.138 0.000 0.823 277 K CB 1.630 34.202 32.500 0.120 0.000 1.113 277 K HN 0.464 nan 8.250 nan 0.000 0.431 278 Y N 2.480 122.821 120.300 0.069 0.000 2.417 278 Y HA 0.234 4.784 4.550 -0.000 0.000 0.336 278 Y C -0.742 175.214 175.900 0.092 0.000 0.961 278 Y CA -0.205 57.938 58.100 0.072 0.000 1.215 278 Y CB 1.267 39.763 38.460 0.060 0.000 1.120 278 Y HN 0.465 nan 8.280 nan 0.000 0.499 279 S N 4.558 120.101 115.700 -0.262 0.000 2.448 279 S HA 0.229 4.699 4.470 -0.000 0.000 0.320 279 S C -0.422 174.021 174.600 -0.261 0.000 1.071 279 S CA -0.784 57.337 58.200 -0.131 0.000 1.113 279 S CB 0.041 63.297 63.200 0.093 0.000 0.972 279 S HN 0.756 nan 8.310 nan 0.000 0.465 280 D N 4.921 125.205 120.400 -0.192 0.000 2.615 280 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 280 D C 0.013 176.304 176.300 -0.015 0.000 1.233 280 D CA -0.182 53.742 54.000 -0.126 0.000 0.829 280 D CB -0.253 40.521 40.800 -0.043 0.000 1.024 280 D HN 0.397 nan 8.370 nan 0.000 0.490 281 L N 0.361 121.591 121.223 0.011 0.000 2.333 281 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 281 L C -2.130 174.761 176.870 0.035 0.000 1.010 281 L CA -2.284 52.567 54.840 0.018 0.000 0.818 281 L CB 2.396 44.457 42.059 0.004 0.000 1.306 281 L HN -0.214 nan 8.230 nan 0.000 0.430 282 P HA 0.206 nan 4.420 nan 0.000 0.231 282 P C -0.718 176.578 177.300 -0.006 0.000 1.811 282 P CA 0.069 63.187 63.100 0.030 0.000 1.051 282 P CB -0.043 31.667 31.700 0.018 0.000 1.951 283 L N 1.735 122.953 121.223 -0.009 0.000 2.416 283 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 283 L C 0.997 177.773 176.870 -0.158 0.000 1.065 283 L CA -1.155 53.587 54.840 -0.164 0.000 0.798 283 L CB 1.388 43.242 42.059 -0.342 0.000 1.267 283 L HN 0.044 nan 8.230 nan 0.000 0.467 284 V N -3.290 116.410 119.914 -0.357 0.000 3.155 284 V HA 0.401 4.521 4.120 -0.000 0.000 0.313 284 V C 0.853 176.552 176.094 -0.658 0.000 1.162 284 V CA -0.068 62.026 62.300 -0.344 0.000 1.048 284 V CB 1.257 32.981 31.823 -0.165 0.000 1.092 284 V HN 0.898 nan 8.190 nan 0.000 0.447 285 S N 0.324 115.677 115.700 -0.577 0.000 2.368 285 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 285 S C 1.809 176.214 174.600 -0.324 0.000 1.044 285 S CA 2.200 60.126 58.200 -0.456 0.000 1.062 285 S CB -1.240 61.923 63.200 -0.062 0.000 0.931 285 S HN 1.005 nan 8.310 nan 0.000 0.440 286 S N 2.018 117.554 115.700 -0.274 0.000 2.440 286 S HA -0.111 4.358 4.470 -0.000 0.000 0.240 286 S C 1.335 175.728 174.600 -0.345 0.000 1.014 286 S CA 1.299 59.354 58.200 -0.242 0.000 0.980 286 S CB -0.614 62.473 63.200 -0.188 0.000 0.775 286 S HN 0.566 nan 8.310 nan 0.000 0.499 287 D N 0.238 120.294 120.400 -0.573 0.000 2.348 287 D HA 0.004 4.643 4.640 -0.000 0.000 0.216 287 D C 0.707 176.483 176.300 -0.873 0.000 0.970 287 D CA 0.731 54.280 54.000 -0.753 0.000 0.889 287 D CB -0.105 40.111 40.800 -0.973 0.000 0.912 287 D HN 0.489 nan 8.370 nan 0.000 0.524 288 F N 0.426 120.212 119.950 -0.273 0.000 2.695 288 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 288 F C 0.805 176.533 175.800 -0.121 0.000 1.091 288 F CA -0.630 57.257 58.000 -0.189 0.000 1.300 288 F CB 0.212 39.092 39.000 -0.200 0.000 1.071 288 F HN -0.457 nan 8.300 nan 0.000 0.578 289 R N 0.553 121.020 120.500 -0.056 0.000 2.538 289 R HA 0.278 4.618 4.340 -0.000 0.000 0.282 289 R C 1.339 177.555 176.300 -0.140 0.000 1.009 289 R CA 1.137 57.191 56.100 -0.076 0.000 1.063 289 R CB -0.197 30.026 30.300 -0.128 0.000 0.945 289 R HN 0.395 nan 8.270 nan 0.000 0.414 290 G N 1.963 110.641 108.800 -0.205 0.000 2.162 290 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 290 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 290 G C 0.192 174.979 174.900 -0.188 0.000 0.976 290 G CA 0.338 45.113 45.100 -0.542 0.000 0.655 290 G HN 0.607 nan 8.290 nan 0.000 0.533 291 T N 1.245 115.851 114.554 0.086 0.000 2.901 291 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 291 T C 1.147 176.056 174.700 0.348 0.000 1.012 291 T CA 0.295 62.514 62.100 0.199 0.000 1.135 291 T CB 1.002 70.021 68.868 0.252 0.000 0.936 291 T HN 0.149 nan 8.240 nan 0.000 0.539 292 D N 2.055 122.639 120.400 0.306 0.000 2.194 292 D HA -0.003 4.637 4.640 -0.000 0.000 0.204 292 D C 0.726 177.139 176.300 0.187 0.000 0.964 292 D CA 0.791 54.970 54.000 0.298 0.000 0.846 292 D CB 0.174 41.110 40.800 0.226 0.000 0.962 292 D HN 0.559 nan 8.370 nan 0.000 0.490 293 E N -0.030 120.269 120.200 0.164 0.000 2.404 293 E HA 0.102 4.452 4.350 -0.000 0.000 0.261 293 E C 1.143 177.823 176.600 0.134 0.000 1.074 293 E CA 0.040 56.514 56.400 0.124 0.000 0.917 293 E CB 0.738 30.505 29.700 0.112 0.000 0.965 293 E HN -0.185 nan 8.360 nan 0.000 0.433 294 S N 0.273 116.030 115.700 0.096 0.000 2.428 294 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 294 S C 0.309 174.955 174.600 0.078 0.000 1.014 294 S CA 0.737 58.992 58.200 0.092 0.000 0.957 294 S CB 0.007 63.233 63.200 0.044 0.000 0.784 294 S HN 0.559 nan 8.310 nan 0.000 0.499 295 S N 0.411 116.151 115.700 0.067 0.000 2.572 295 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 295 S C -1.079 173.555 174.600 0.056 0.000 1.150 295 S CA -0.917 57.312 58.200 0.049 0.000 0.944 295 S CB 1.038 64.233 63.200 -0.009 0.000 1.071 295 S HN 0.185 nan 8.310 nan 0.000 0.479 296 I N 2.759 123.350 120.570 0.036 0.000 2.371 296 I HA 0.310 4.480 4.170 -0.000 0.000 0.282 296 I C -0.484 175.631 176.117 -0.002 0.000 1.031 296 I CA -1.019 60.272 61.300 -0.014 0.000 1.180 296 I CB 1.602 39.475 38.000 -0.212 0.000 1.336 296 I HN 0.444 nan 8.210 nan 0.000 0.467 297 V N 5.408 125.337 119.914 0.024 0.000 2.479 297 V HA -0.036 4.084 4.120 -0.000 0.000 0.281 297 V C 0.652 176.712 176.094 -0.057 0.000 1.031 297 V CA 0.121 62.424 62.300 0.005 0.000 1.038 297 V CB 0.817 32.697 31.823 0.095 0.000 0.981 297 V HN 0.683 nan 8.190 nan 0.000 0.478 298 D N 4.055 124.442 120.400 -0.022 0.000 2.483 298 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 298 D C 1.362 177.630 176.300 -0.054 0.000 1.173 298 D CA 0.270 54.288 54.000 0.030 0.000 0.964 298 D CB 1.024 41.912 40.800 0.146 0.000 1.046 298 D HN 0.624 nan 8.370 nan 0.000 0.517 299 S N 2.520 118.099 115.700 -0.202 0.000 2.393 299 S HA -0.301 4.169 4.470 -0.000 0.000 0.235 299 S C 2.001 176.581 174.600 -0.034 0.000 1.061 299 S CA 2.360 60.441 58.200 -0.198 0.000 1.129 299 S CB -0.219 62.697 63.200 -0.472 0.000 1.011 299 S HN 0.513 nan 8.310 nan 0.000 0.436 300 S N 0.393 116.080 115.700 -0.021 0.000 2.392 300 S HA -0.066 4.404 4.470 -0.000 0.000 0.232 300 S C 1.679 176.291 174.600 0.020 0.000 1.041 300 S CA 1.689 59.899 58.200 0.017 0.000 1.026 300 S CB -0.574 62.645 63.200 0.031 0.000 0.845 300 S HN 0.605 nan 8.310 nan 0.000 0.465 301 L N 0.927 122.159 121.223 0.014 0.000 2.558 301 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 301 L C 0.857 177.722 176.870 -0.008 0.000 1.128 301 L CA -0.052 54.789 54.840 0.002 0.000 0.868 301 L CB -0.742 41.311 42.059 -0.011 0.000 1.006 301 L HN 0.137 nan 8.230 nan 0.000 0.454 302 T N 2.911 117.465 114.554 0.001 0.000 2.946 302 T HA 0.149 4.499 4.350 -0.000 0.000 0.312 302 T C -0.246 174.451 174.700 -0.005 0.000 1.066 302 T CA 0.609 62.711 62.100 0.003 0.000 1.138 302 T CB 0.994 69.881 68.868 0.033 0.000 1.014 302 T HN -0.013 nan 8.240 nan 0.000 0.544 303 L N 3.929 125.140 121.223 -0.020 0.000 2.562 303 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 303 L C -1.479 175.365 176.870 -0.043 0.000 0.949 303 L CA -0.693 54.132 54.840 -0.026 0.000 0.879 303 L CB 1.911 43.957 42.059 -0.022 0.000 1.278 303 L HN 0.421 nan 8.230 nan 0.000 0.404 304 V N 5.826 125.710 119.914 -0.051 0.000 2.370 304 V HA 0.481 4.601 4.120 -0.000 0.000 0.283 304 V C 0.265 176.328 176.094 -0.052 0.000 1.023 304 V CA -0.478 61.780 62.300 -0.071 0.000 0.857 304 V CB 1.739 33.501 31.823 -0.102 0.000 0.985 304 V HN 0.667 nan 8.190 nan 0.000 0.443 305 M N 3.425 122.996 119.600 -0.048 0.000 2.129 305 M HA 0.321 4.801 4.480 -0.000 0.000 0.348 305 M C 0.271 176.550 176.300 -0.035 0.000 1.116 305 M CA -0.130 55.149 55.300 -0.035 0.000 1.022 305 M CB 0.350 32.933 32.600 -0.029 0.000 1.599 305 M HN 0.894 nan 8.290 nan 0.000 0.449 306 D N 2.857 123.240 120.400 -0.029 0.000 2.697 306 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 306 D C 1.128 177.409 176.300 -0.032 0.000 1.152 306 D CA 1.805 55.791 54.000 -0.025 0.000 0.666 306 D CB -0.591 40.198 40.800 -0.019 0.000 1.037 306 D HN 1.106 nan 8.370 nan 0.000 0.423 307 G N 1.297 110.072 108.800 -0.042 0.000 2.746 307 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.236 307 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.236 307 G C 0.622 175.477 174.900 -0.076 0.000 1.172 307 G CA 1.163 46.231 45.100 -0.053 0.000 0.736 307 G HN 0.885 nan 8.290 nan 0.000 0.519 308 D N -0.626 119.738 120.400 -0.059 0.000 2.563 308 D HA 0.315 4.955 4.640 -0.000 0.000 0.237 308 D C 0.509 176.775 176.300 -0.056 0.000 1.282 308 D CA -0.320 53.643 54.000 -0.062 0.000 0.816 308 D CB -0.076 40.707 40.800 -0.028 0.000 1.066 308 D HN 0.433 nan 8.370 nan 0.000 0.501 309 L N 2.423 123.610 121.223 -0.059 0.000 2.356 309 L HA 0.397 4.737 4.340 -0.000 0.000 0.264 309 L C -0.625 176.207 176.870 -0.062 0.000 1.029 309 L CA -0.729 54.083 54.840 -0.047 0.000 0.897 309 L CB 1.007 43.046 42.059 -0.033 0.000 1.256 309 L HN -0.020 nan 8.230 nan 0.000 0.444 310 V N 2.526 122.396 119.914 -0.072 0.000 2.612 310 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 310 V C -0.408 175.658 176.094 -0.048 0.000 1.046 310 V CA -0.841 61.411 62.300 -0.079 0.000 0.946 310 V CB 1.967 33.717 31.823 -0.122 0.000 1.003 310 V HN 0.783 nan 8.190 nan 0.000 0.459 311 K N 2.977 123.351 120.400 -0.044 0.000 2.397 311 K HA 0.795 5.115 4.320 -0.000 0.000 0.253 311 K C -1.917 174.663 176.600 -0.033 0.000 0.932 311 K CA -0.630 55.635 56.287 -0.036 0.000 0.795 311 K CB 2.279 34.757 32.500 -0.037 0.000 1.159 311 K HN 0.735 nan 8.250 nan 0.000 0.424 312 V N 5.168 125.062 119.914 -0.033 0.000 2.709 312 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 312 V C -0.705 175.349 176.094 -0.067 0.000 1.062 312 V CA -0.992 61.289 62.300 -0.031 0.000 0.901 312 V CB 1.910 33.732 31.823 -0.003 0.000 1.003 312 V HN 0.684 nan 8.190 nan 0.000 0.425 313 I N 3.448 123.960 120.570 -0.097 0.000 2.404 313 I HA 0.817 4.987 4.170 -0.000 0.000 0.293 313 I C 0.168 176.155 176.117 -0.218 0.000 0.992 313 I CA -0.406 60.780 61.300 -0.189 0.000 1.149 313 I CB 1.595 39.453 38.000 -0.238 0.000 1.315 313 I HN 0.767 nan 8.210 nan 0.000 0.446 314 A N 6.412 129.075 122.820 -0.262 0.000 2.402 314 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 314 A C -1.526 175.960 177.584 -0.163 0.000 1.051 314 A CA -0.561 51.363 52.037 -0.187 0.000 0.716 314 A CB 0.660 19.618 19.000 -0.070 0.000 1.223 314 A HN 0.624 nan 8.150 nan 0.000 0.425 315 W N 1.027 122.256 121.300 -0.119 0.000 2.183 315 W HA 0.623 5.283 4.660 -0.000 0.000 0.348 315 W C -0.072 176.489 176.519 0.071 0.000 1.257 315 W CA 0.528 57.792 57.345 -0.135 0.000 1.324 315 W CB 0.628 29.717 29.460 -0.618 0.000 1.144 315 W HN 0.723 nan 8.180 nan 0.000 0.622 316 Y N -1.479 118.899 120.300 0.131 0.000 2.521 316 Y HA 0.224 4.774 4.550 -0.000 0.000 0.326 316 Y C -1.243 174.729 175.900 0.120 0.000 1.176 316 Y CA -2.290 55.866 58.100 0.094 0.000 1.079 316 Y CB 0.421 38.926 38.460 0.075 0.000 1.341 316 Y HN 0.348 nan 8.280 nan 0.000 0.456 317 D N 3.463 123.977 120.400 0.189 0.000 2.453 317 D HA 0.057 4.697 4.640 -0.000 0.000 0.223 317 D C 0.668 177.067 176.300 0.165 0.000 1.183 317 D CA 0.053 54.130 54.000 0.128 0.000 0.933 317 D CB 0.350 41.294 40.800 0.239 0.000 1.038 317 D HN 0.798 nan 8.370 nan 0.000 0.513 318 N N 2.600 121.295 118.700 -0.009 0.000 2.503 318 N HA -0.199 4.541 4.740 -0.000 0.000 0.189 318 N C 0.726 176.346 175.510 0.184 0.000 1.048 318 N CA 0.925 54.052 53.050 0.127 0.000 0.905 318 N CB 0.242 38.696 38.487 -0.055 0.000 0.951 318 N HN 0.562 nan 8.380 nan 0.000 0.446 319 E N -0.655 119.654 120.200 0.182 0.000 2.207 319 E HA 0.028 4.378 4.350 -0.000 0.000 0.197 319 E C 1.513 178.271 176.600 0.263 0.000 0.914 319 E CA -0.220 56.306 56.400 0.210 0.000 0.914 319 E CB -0.147 29.654 29.700 0.168 0.000 0.893 319 E HN 0.305 nan 8.360 nan 0.000 0.479 320 W N 1.586 122.949 121.300 0.104 0.000 2.443 320 W HA 0.009 4.669 4.660 -0.000 0.000 0.296 320 W C 1.836 178.422 176.519 0.112 0.000 1.202 320 W CA 1.786 59.182 57.345 0.086 0.000 1.312 320 W CB -0.194 29.292 29.460 0.044 0.000 1.120 320 W HN 0.100 nan 8.180 nan 0.000 0.536 321 G N -0.328 108.643 108.800 0.285 0.000 2.418 321 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 321 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 321 G C 1.322 176.287 174.900 0.109 0.000 1.158 321 G CA 1.134 46.353 45.100 0.198 0.000 0.771 321 G HN 0.383 nan 8.290 nan 0.000 0.545 322 Y N 2.149 122.491 120.300 0.072 0.000 2.145 322 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 322 Y C 3.045 178.937 175.900 -0.012 0.000 1.145 322 Y CA 1.835 59.966 58.100 0.052 0.000 1.148 322 Y CB -0.202 38.318 38.460 0.100 0.000 0.981 322 Y HN 0.218 nan 8.280 nan 0.000 0.507 323 S N -0.121 115.555 115.700 -0.040 0.000 2.419 323 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 323 S C 1.776 176.211 174.600 -0.276 0.000 1.016 323 S CA 1.211 59.328 58.200 -0.140 0.000 0.974 323 S CB -0.286 62.845 63.200 -0.114 0.000 0.786 323 S HN 0.424 nan 8.310 nan 0.000 0.492 324 Q N 1.217 120.793 119.800 -0.375 0.000 2.172 324 Q HA 0.097 4.437 4.340 -0.000 0.000 0.200 324 Q C 2.123 177.992 176.000 -0.218 0.000 0.964 324 Q CA 1.162 56.759 55.803 -0.343 0.000 0.855 324 Q CB -0.097 28.447 28.738 -0.324 0.000 0.918 324 Q HN 0.224 nan 8.270 nan 0.000 0.444 325 R N -0.507 119.854 120.500 -0.233 0.000 2.073 325 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 325 R C 2.275 178.433 176.300 -0.237 0.000 1.120 325 R CA 1.311 57.279 56.100 -0.221 0.000 0.967 325 R CB -1.427 28.724 30.300 -0.248 0.000 0.862 325 R HN 0.369 nan 8.270 nan 0.000 0.436 326 V N 0.206 119.931 119.914 -0.316 0.000 2.407 326 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 326 V C 2.169 178.274 176.094 0.018 0.000 1.055 326 V CA 1.613 63.807 62.300 -0.176 0.000 1.049 326 V CB -0.438 31.276 31.823 -0.182 0.000 0.662 326 V HN 0.004 nan 8.190 nan 0.000 0.455 327 V N 1.050 120.997 119.914 0.054 0.000 2.392 327 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 327 V C 2.541 178.606 176.094 -0.047 0.000 1.059 327 V CA 2.560 64.865 62.300 0.009 0.000 1.051 327 V CB -0.910 30.770 31.823 -0.238 0.000 0.658 327 V HN 0.600 nan 8.190 nan 0.000 0.455 328 D N -0.302 120.044 120.400 -0.090 0.000 2.097 328 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 328 D C 1.958 178.181 176.300 -0.129 0.000 0.989 328 D CA 1.086 55.027 54.000 -0.098 0.000 0.827 328 D CB -0.316 40.426 40.800 -0.097 0.000 0.966 328 D HN 0.328 nan 8.370 nan 0.000 0.456 329 L N 0.992 122.130 121.223 -0.142 0.000 2.046 329 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 329 L C 2.082 178.811 176.870 -0.235 0.000 1.077 329 L CA 1.668 56.384 54.840 -0.206 0.000 0.747 329 L CB -0.848 41.114 42.059 -0.161 0.000 0.896 329 L HN -0.033 nan 8.230 nan 0.000 0.432 330 A N -1.137 121.603 122.820 -0.133 0.000 1.930 330 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 330 A C 2.130 179.637 177.584 -0.129 0.000 1.175 330 A CA 1.402 53.370 52.037 -0.115 0.000 0.627 330 A CB -0.468 18.524 19.000 -0.014 0.000 0.815 330 A HN 0.507 nan 8.150 nan 0.000 0.443 331 E N -0.180 119.954 120.200 -0.109 0.000 2.106 331 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 331 E C 2.022 178.538 176.600 -0.141 0.000 0.984 331 E CA 0.667 57.009 56.400 -0.096 0.000 0.806 331 E CB -0.400 29.261 29.700 -0.066 0.000 0.750 331 E HN 0.658 nan 8.360 nan 0.000 0.458 332 L N 0.491 121.585 121.223 -0.215 0.000 2.017 332 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 332 L C 2.329 178.972 176.870 -0.379 0.000 1.073 332 L CA 1.406 56.067 54.840 -0.299 0.000 0.745 332 L CB -0.331 41.471 42.059 -0.429 0.000 0.894 332 L HN 0.052 nan 8.230 nan 0.000 0.432 333 A N -0.252 122.291 122.820 -0.463 0.000 1.902 333 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 333 A C 2.401 179.915 177.584 -0.116 0.000 1.181 333 A CA 1.712 53.564 52.037 -0.309 0.000 0.623 333 A CB -0.753 18.139 19.000 -0.181 0.000 0.818 333 A HN 0.566 nan 8.150 nan 0.000 0.443 334 A N -0.449 122.296 122.820 -0.125 0.000 1.930 334 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 334 A C 2.226 179.759 177.584 -0.084 0.000 1.175 334 A CA 1.372 53.352 52.037 -0.095 0.000 0.627 334 A CB -0.403 18.549 19.000 -0.079 0.000 0.815 334 A HN 0.533 nan 8.150 nan 0.000 0.443 335 R N -1.115 119.336 120.500 -0.082 0.000 2.148 335 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 335 R C 0.862 177.139 176.300 -0.039 0.000 1.088 335 R CA 1.139 57.205 56.100 -0.057 0.000 0.985 335 R CB -0.024 30.243 30.300 -0.054 0.000 0.880 335 R HN 0.163 nan 8.270 nan 0.000 0.451 336 K N -0.157 120.228 120.400 -0.024 0.000 2.373 336 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 336 K C 0.084 176.647 176.600 -0.062 0.000 1.025 336 K CA -0.040 56.271 56.287 0.040 0.000 1.115 336 K CB 0.914 33.547 32.500 0.222 0.000 0.858 336 K HN -0.111 nan 8.250 nan 0.000 0.525 337 S N -0.093 115.492 115.700 -0.192 0.000 2.573 337 S HA 0.368 4.838 4.470 -0.000 0.000 0.277 337 S C 0.675 175.020 174.600 -0.425 0.000 1.346 337 S CA -0.147 57.752 58.200 -0.502 0.000 1.034 337 S CB 0.305 63.327 63.200 -0.298 0.000 0.879 337 S HN 0.409 nan 8.310 nan 0.000 0.528 338 G N 0.000 108.456 108.800 -0.573 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 338 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925