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 2duu_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 THSYXXXXXX XXXXXXXXXX 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N 1.504 116.064 114.554 0.009 0.000 2.886 2 T HA 0.632 4.981 4.350 -0.001 0.000 0.330 2 T C -1.825 172.876 174.700 0.003 0.000 1.488 2 T CA -0.615 61.493 62.100 0.013 0.000 1.054 2 T CB 1.488 70.374 68.868 0.029 0.000 1.348 2 T HN 0.527 nan 8.240 nan 0.000 0.489 3 I N 0.657 121.222 120.570 -0.007 0.000 2.603 3 I HA 0.731 4.900 4.170 -0.001 0.000 0.300 3 I C -0.176 175.911 176.117 -0.049 0.000 1.017 3 I CA -1.315 59.972 61.300 -0.022 0.000 1.098 3 I CB 1.817 39.804 38.000 -0.022 0.000 1.279 3 I HN 0.525 nan 8.210 nan 0.000 0.437 4 R N 3.894 124.361 120.500 -0.056 0.000 2.298 4 R HA 0.587 4.927 4.340 -0.001 0.000 0.310 4 R C -0.897 175.312 176.300 -0.152 0.000 1.068 4 R CA -0.528 55.520 56.100 -0.086 0.000 0.957 4 R CB 1.563 31.833 30.300 -0.051 0.000 1.003 4 R HN 0.504 nan 8.270 nan 0.000 0.454 5 V N 1.876 121.664 119.914 -0.211 0.000 2.667 5 V HA 0.713 4.833 4.120 -0.001 0.000 0.308 5 V C -0.266 175.629 176.094 -0.332 0.000 1.048 5 V CA -0.823 61.305 62.300 -0.287 0.000 0.928 5 V CB 1.883 33.518 31.823 -0.313 0.000 1.004 5 V HN 0.899 nan 8.190 nan 0.000 0.444 6 A N 4.792 127.355 122.820 -0.428 0.000 2.359 6 A HA 0.831 5.151 4.320 -0.001 0.000 0.303 6 A C -0.913 176.433 177.584 -0.395 0.000 1.066 6 A CA -0.495 51.265 52.037 -0.462 0.000 0.730 6 A CB 0.903 19.358 19.000 -0.909 0.000 1.211 6 A HN 0.741 nan 8.150 nan 0.000 0.439 7 I N 2.442 122.874 120.570 -0.231 0.000 2.297 7 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 7 I C -0.009 176.109 176.117 0.000 0.000 1.033 7 I CA -0.492 60.702 61.300 -0.176 0.000 1.253 7 I CB 1.225 39.175 38.000 -0.084 0.000 1.396 7 I HN 0.675 nan 8.210 nan 0.000 0.476 8 N N 5.267 123.967 118.700 -0.001 0.000 2.420 8 N HA 0.554 5.293 4.740 -0.001 0.000 0.249 8 N C -0.237 175.366 175.510 0.155 0.000 1.033 8 N CA 0.343 53.494 53.050 0.168 0.000 0.944 8 N CB 0.958 39.572 38.487 0.212 0.000 1.113 8 N HN 0.857 nan 8.380 nan 0.000 0.502 9 G N 2.609 111.530 108.800 0.202 0.000 3.355 9 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.686 9 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.686 9 G C -0.926 174.141 174.900 0.278 0.000 1.097 9 G CA -0.811 44.408 45.100 0.198 0.000 0.881 9 G HN 0.464 nan 8.290 nan 0.000 0.550 10 F N 3.751 123.741 119.950 0.067 0.000 2.893 10 F HA 0.546 5.073 4.527 -0.001 0.000 0.340 10 F C 1.192 177.031 175.800 0.065 0.000 1.300 10 F CA -0.114 57.927 58.000 0.068 0.000 1.227 10 F CB 0.172 39.219 39.000 0.079 0.000 1.044 10 F HN 0.760 nan 8.300 nan 0.000 0.512 11 G N 1.073 109.887 108.800 0.023 0.000 2.546 11 G HA2 0.122 4.082 3.960 -0.001 0.000 0.239 11 G HA3 0.122 4.082 3.960 -0.001 0.000 0.239 11 G C 1.162 175.996 174.900 -0.110 0.000 1.476 11 G CA -0.189 44.889 45.100 -0.036 0.000 1.064 11 G HN 0.239 nan 8.290 nan 0.000 0.561 12 R N -0.353 120.115 120.500 -0.052 0.000 2.103 12 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 12 R C 2.180 178.481 176.300 0.002 0.000 1.132 12 R CA 1.710 57.796 56.100 -0.023 0.000 0.925 12 R CB -1.486 28.834 30.300 0.033 0.000 0.842 12 R HN 0.416 nan 8.270 nan 0.000 0.430 13 I N 1.512 122.109 120.570 0.045 0.000 2.151 13 I HA -0.157 4.013 4.170 -0.001 0.000 0.243 13 I C 2.650 178.811 176.117 0.072 0.000 1.080 13 I CA 1.791 63.149 61.300 0.096 0.000 1.339 13 I CB -1.941 36.132 38.000 0.122 0.000 1.039 13 I HN 0.431 nan 8.210 nan 0.000 0.409 14 G N 0.684 109.496 108.800 0.018 0.000 2.446 14 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 14 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 14 G C 1.949 176.822 174.900 -0.044 0.000 1.168 14 G CA 0.541 45.667 45.100 0.042 0.000 0.771 14 G HN 0.315 nan 8.290 nan 0.000 0.551 15 R N 0.026 120.303 120.500 -0.372 0.000 2.081 15 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 15 R C 2.504 178.752 176.300 -0.087 0.000 1.131 15 R CA 1.209 57.029 56.100 -0.466 0.000 0.960 15 R CB -0.246 29.729 30.300 -0.542 0.000 0.856 15 R HN 0.254 nan 8.270 nan 0.000 0.436 16 N N 0.474 119.181 118.700 0.011 0.000 2.120 16 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 16 N C 1.487 177.003 175.510 0.010 0.000 1.024 16 N CA 1.093 54.188 53.050 0.076 0.000 0.852 16 N CB -0.386 38.156 38.487 0.091 0.000 1.003 16 N HN 0.122 nan 8.380 nan 0.000 0.424 17 F N 1.737 121.647 119.950 -0.067 0.000 2.091 17 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 17 F C 2.200 178.025 175.800 0.042 0.000 1.103 17 F CA 1.245 59.209 58.000 -0.061 0.000 1.228 17 F CB -0.338 38.627 39.000 -0.058 0.000 0.984 17 F HN -0.026 nan 8.300 nan 0.000 0.477 18 L N -0.209 121.185 121.223 0.285 0.000 1.970 18 L HA -0.283 4.057 4.340 -0.001 0.000 0.212 18 L C 2.718 179.759 176.870 0.285 0.000 1.071 18 L CA 1.807 56.861 54.840 0.356 0.000 0.751 18 L CB -0.619 41.737 42.059 0.495 0.000 0.889 18 L HN 0.096 nan 8.230 nan 0.000 0.432 19 R N -1.050 119.491 120.500 0.069 0.000 2.122 19 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 19 R C 2.361 178.747 176.300 0.143 0.000 1.129 19 R CA 2.174 58.242 56.100 -0.053 0.000 0.925 19 R CB -0.992 29.277 30.300 -0.052 0.000 0.850 19 R HN 0.441 nan 8.270 nan 0.000 0.431 20 C N -0.826 118.476 119.300 0.004 0.000 2.376 20 C HA -0.199 4.260 4.460 -0.001 0.000 0.275 20 C C 2.357 177.301 174.990 -0.076 0.000 1.200 20 C CA 0.657 59.592 59.018 -0.137 0.000 1.756 20 C CB -1.169 26.285 27.740 -0.476 0.000 2.050 20 C HN 0.691 nan 8.230 nan 0.000 0.460 21 W N 0.563 121.646 121.300 -0.361 0.000 2.333 21 W HA -0.149 4.510 4.660 -0.000 0.000 0.316 21 W C 2.080 178.467 176.519 -0.221 0.000 1.215 21 W CA 1.464 58.560 57.345 -0.415 0.000 1.278 21 W CB -0.905 28.172 29.460 -0.639 0.000 1.154 21 W HN 0.307 nan 8.180 nan 0.000 0.486 22 F N 0.732 120.551 119.950 -0.219 0.000 2.216 22 F HA -0.006 4.520 4.527 -0.001 0.000 0.300 22 F C 2.632 178.331 175.800 -0.168 0.000 1.085 22 F CA 1.856 59.664 58.000 -0.319 0.000 1.326 22 F CB -1.233 37.785 39.000 0.028 0.000 1.027 22 F HN -0.000 nan 8.300 nan 0.000 0.497 23 G N -0.158 108.730 108.800 0.147 0.000 2.422 23 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 23 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 23 G C 1.044 175.952 174.900 0.015 0.000 1.146 23 G CA 0.034 45.210 45.100 0.127 0.000 0.769 23 G HN 0.146 nan 8.290 nan 0.000 0.547 24 R N 0.280 120.738 120.500 -0.071 0.000 2.734 24 R HA 0.138 4.478 4.340 -0.001 0.000 0.266 24 R C 1.579 177.811 176.300 -0.112 0.000 1.044 24 R CA 0.037 56.083 56.100 -0.090 0.000 1.128 24 R CB 0.463 30.692 30.300 -0.117 0.000 1.010 24 R HN 0.414 nan 8.270 nan 0.000 0.461 25 Q N 1.348 121.106 119.800 -0.071 0.000 1.946 25 Q HA -0.097 4.242 4.340 -0.001 0.000 0.199 25 Q C -0.057 175.892 176.000 -0.085 0.000 0.979 25 Q CA 1.269 57.033 55.803 -0.065 0.000 0.834 25 Q CB 0.009 28.726 28.738 -0.036 0.000 0.899 25 Q HN 0.553 nan 8.270 nan 0.000 0.431 26 N N -0.114 118.548 118.700 -0.063 0.000 2.482 26 N HA 0.401 5.140 4.740 -0.001 0.000 0.279 26 N C -0.867 174.615 175.510 -0.047 0.000 1.182 26 N CA -0.250 52.770 53.050 -0.051 0.000 0.969 26 N CB 1.792 40.263 38.487 -0.026 0.000 1.201 26 N HN -0.027 nan 8.380 nan 0.000 0.523 27 T N -1.385 113.164 114.554 -0.008 0.000 2.977 27 T HA 0.214 4.564 4.350 -0.001 0.000 0.345 27 T C -1.577 173.171 174.700 0.081 0.000 1.562 27 T CA -0.670 61.466 62.100 0.060 0.000 1.090 27 T CB 0.751 69.722 68.868 0.173 0.000 1.383 27 T HN 0.432 nan 8.240 nan 0.000 0.484 28 D N 2.905 123.349 120.400 0.074 0.000 2.424 28 D HA 0.269 4.909 4.640 -0.001 0.000 0.220 28 D C 0.288 176.622 176.300 0.057 0.000 1.150 28 D CA 0.130 54.160 54.000 0.050 0.000 0.831 28 D CB 0.558 41.369 40.800 0.019 0.000 0.981 28 D HN 0.390 nan 8.370 nan 0.000 0.500 29 L N 0.454 121.748 121.223 0.118 0.000 2.334 29 L HA 0.487 4.826 4.340 -0.001 0.000 0.270 29 L C 0.018 176.944 176.870 0.094 0.000 1.018 29 L CA -0.701 54.163 54.840 0.040 0.000 0.811 29 L CB 1.790 43.805 42.059 -0.073 0.000 1.271 29 L HN -0.277 nan 8.230 nan 0.000 0.443 30 E N 1.378 121.522 120.200 -0.093 0.000 2.642 30 E HA 0.238 4.587 4.350 -0.001 0.000 0.284 30 E C -1.472 174.968 176.600 -0.267 0.000 1.039 30 E CA -0.452 55.913 56.400 -0.059 0.000 0.777 30 E CB 1.270 30.986 29.700 0.027 0.000 1.473 30 E HN 0.222 nan 8.360 nan 0.000 0.388 31 V N 4.724 124.271 119.914 -0.612 0.000 2.450 31 V HA 0.050 4.170 4.120 -0.001 0.000 0.281 31 V C 1.463 177.428 176.094 -0.215 0.000 1.019 31 V CA 0.626 62.633 62.300 -0.487 0.000 1.062 31 V CB 0.564 31.988 31.823 -0.665 0.000 0.979 31 V HN 0.631 nan 8.190 nan 0.000 0.477 32 V N 1.809 121.619 119.914 -0.173 0.000 3.645 32 V HA 0.784 4.904 4.120 -0.001 0.000 0.275 32 V C 0.606 176.607 176.094 -0.154 0.000 1.356 32 V CA 0.722 62.943 62.300 -0.131 0.000 1.051 32 V CB 0.187 31.934 31.823 -0.127 0.000 0.828 32 V HN 0.940 nan 8.190 nan 0.000 0.441 33 A N 0.017 122.763 122.820 -0.124 0.000 2.612 33 A HA 0.870 5.189 4.320 -0.001 0.000 0.293 33 A C -1.376 176.204 177.584 -0.007 0.000 1.075 33 A CA -0.604 51.401 52.037 -0.052 0.000 0.680 33 A CB 1.661 20.717 19.000 0.093 0.000 1.279 33 A HN 0.320 nan 8.150 nan 0.000 0.411 34 I N 1.103 121.699 120.570 0.043 0.000 2.534 34 I HA 0.274 4.444 4.170 -0.001 0.000 0.288 34 I C -0.582 175.614 176.117 0.133 0.000 1.077 34 I CA -0.633 60.676 61.300 0.015 0.000 1.051 34 I CB 2.369 40.234 38.000 -0.224 0.000 1.234 34 I HN 0.687 nan 8.210 nan 0.000 0.425 35 N N 5.935 124.773 118.700 0.231 0.000 2.719 35 N HA 0.134 4.874 4.740 -0.001 0.000 0.243 35 N C -0.291 175.318 175.510 0.165 0.000 1.104 35 N CA -0.051 53.149 53.050 0.250 0.000 0.981 35 N CB 0.313 39.005 38.487 0.342 0.000 1.290 35 N HN 0.661 nan 8.380 nan 0.000 0.513 36 N N 0.855 119.613 118.700 0.096 0.000 2.294 36 N HA -0.014 4.726 4.740 -0.001 0.000 0.248 36 N C 0.081 175.661 175.510 0.117 0.000 1.300 36 N CA 0.142 53.252 53.050 0.099 0.000 0.925 36 N CB 0.693 39.197 38.487 0.028 0.000 1.188 36 N HN 0.322 nan 8.380 nan 0.000 0.512 37 T N -0.238 114.389 114.554 0.123 0.000 3.132 37 T HA 0.309 4.659 4.350 -0.001 0.000 0.274 37 T C -0.790 173.955 174.700 0.077 0.000 1.011 37 T CA -0.202 61.957 62.100 0.097 0.000 0.899 37 T CB -0.076 68.852 68.868 0.100 0.000 1.089 37 T HN 0.422 nan 8.240 nan 0.000 0.543 38 S N 0.590 116.335 115.700 0.075 0.000 2.800 38 S HA 0.410 4.880 4.470 -0.001 0.000 0.293 38 S C -1.472 173.152 174.600 0.041 0.000 1.209 38 S CA -0.988 57.245 58.200 0.055 0.000 0.884 38 S CB 1.147 64.383 63.200 0.061 0.000 1.244 38 S HN 0.629 nan 8.310 nan 0.000 0.540 39 D N 0.777 121.191 120.400 0.023 0.000 2.393 39 D HA 0.560 5.200 4.640 -0.001 0.000 0.246 39 D C 1.004 177.290 176.300 -0.022 0.000 1.275 39 D CA -0.070 53.934 54.000 0.006 0.000 0.979 39 D CB 0.221 41.017 40.800 -0.006 0.000 1.101 39 D HN 0.510 nan 8.370 nan 0.000 0.505 40 A N -0.467 122.336 122.820 -0.028 0.000 2.066 40 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 40 A C 2.098 179.535 177.584 -0.246 0.000 1.157 40 A CA 1.313 53.323 52.037 -0.046 0.000 0.670 40 A CB -0.751 18.299 19.000 0.083 0.000 0.804 40 A HN 0.659 nan 8.150 nan 0.000 0.453 41 R N -1.495 118.690 120.500 -0.526 0.000 2.100 41 R HA -0.009 4.331 4.340 -0.001 0.000 0.220 41 R C 1.590 177.689 176.300 -0.336 0.000 1.091 41 R CA 1.653 57.132 56.100 -1.034 0.000 0.986 41 R CB -1.253 28.302 30.300 -1.241 0.000 0.888 41 R HN 0.175 nan 8.270 nan 0.000 0.444 42 T N 1.227 115.698 114.554 -0.139 0.000 2.881 42 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 42 T C 1.935 176.730 174.700 0.159 0.000 1.068 42 T CA 1.376 63.501 62.100 0.042 0.000 1.131 42 T CB -0.115 68.784 68.868 0.051 0.000 0.871 42 T HN 0.505 nan 8.240 nan 0.000 0.479 43 A N 1.543 124.431 122.820 0.113 0.000 1.840 43 A HA 0.289 4.608 4.320 -0.001 0.000 0.214 43 A C 2.688 180.460 177.584 0.313 0.000 1.198 43 A CA 1.526 53.722 52.037 0.264 0.000 0.608 43 A CB -1.259 17.738 19.000 -0.005 0.000 0.839 43 A HN 0.471 nan 8.150 nan 0.000 0.443 44 A N -0.839 122.074 122.820 0.155 0.000 1.940 44 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 44 A C 2.011 179.708 177.584 0.188 0.000 1.176 44 A CA 2.380 54.531 52.037 0.190 0.000 0.631 44 A CB -0.925 18.195 19.000 0.200 0.000 0.814 44 A HN 0.795 nan 8.150 nan 0.000 0.446 45 H N 0.068 119.189 119.070 0.084 0.000 2.253 45 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 45 H C 1.735 177.153 175.328 0.151 0.000 1.064 45 H CA 2.139 58.269 56.048 0.136 0.000 1.264 45 H CB -0.496 29.348 29.762 0.137 0.000 1.371 45 H HN 0.306 nan 8.280 nan 0.000 0.493 46 L N -0.215 121.083 121.223 0.124 0.000 2.189 46 L HA -0.178 4.162 4.340 -0.001 0.000 0.214 46 L C 2.434 179.297 176.870 -0.012 0.000 1.097 46 L CA 0.947 55.807 54.840 0.033 0.000 0.764 46 L CB -0.431 41.694 42.059 0.111 0.000 0.900 46 L HN 0.332 nan 8.230 nan 0.000 0.436 47 L N -0.411 120.857 121.223 0.075 0.000 2.240 47 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 47 L C 2.296 179.192 176.870 0.044 0.000 1.106 47 L CA 1.573 56.458 54.840 0.074 0.000 0.793 47 L CB -0.285 41.946 42.059 0.287 0.000 0.927 47 L HN 0.260 nan 8.230 nan 0.000 0.446 48 E N -1.677 118.477 120.200 -0.077 0.000 2.166 48 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 48 E C -0.383 175.967 176.600 -0.415 0.000 0.967 48 E CA 0.098 56.345 56.400 -0.254 0.000 0.840 48 E CB 0.101 29.465 29.700 -0.560 0.000 0.795 48 E HN 0.423 nan 8.360 nan 0.000 0.470 49 Y N 1.209 121.458 120.300 -0.085 0.000 2.369 49 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 49 Y C -0.611 175.239 175.900 -0.085 0.000 0.961 49 Y CA -1.225 56.810 58.100 -0.108 0.000 1.186 49 Y CB 1.216 39.541 38.460 -0.224 0.000 1.139 49 Y HN -0.133 nan 8.280 nan 0.000 0.494 50 D N 1.523 121.982 120.400 0.097 0.000 2.481 50 D HA 0.183 4.822 4.640 -0.001 0.000 0.246 50 D C 0.207 176.535 176.300 0.047 0.000 1.109 50 D CA -0.108 53.921 54.000 0.049 0.000 0.845 50 D CB 1.711 42.524 40.800 0.021 0.000 1.160 50 D HN 0.489 nan 8.370 nan 0.000 0.534 51 S N 1.424 117.149 115.700 0.042 0.000 2.584 51 S HA -0.056 4.414 4.470 -0.001 0.000 0.240 51 S C 1.576 176.190 174.600 0.022 0.000 0.975 51 S CA 0.295 58.514 58.200 0.032 0.000 0.949 51 S CB 0.520 63.739 63.200 0.033 0.000 0.761 51 S HN 0.415 nan 8.310 nan 0.000 0.536 52 V N 0.264 120.189 119.914 0.019 0.000 3.001 52 V HA 0.182 4.301 4.120 -0.001 0.000 0.228 52 V C 1.666 177.741 176.094 -0.032 0.000 1.204 52 V CA 0.260 62.564 62.300 0.006 0.000 1.247 52 V CB -0.440 31.403 31.823 0.033 0.000 1.093 52 V HN 0.316 nan 8.190 nan 0.000 0.504 53 L N 1.051 122.248 121.223 -0.044 0.000 2.376 53 L HA 0.334 4.674 4.340 -0.001 0.000 0.219 53 L C 1.219 178.042 176.870 -0.078 0.000 1.133 53 L CA 0.990 55.756 54.840 -0.123 0.000 0.816 53 L CB -1.163 40.809 42.059 -0.145 0.000 0.933 53 L HN 0.602 nan 8.230 nan 0.000 0.449 54 G N 0.736 109.525 108.800 -0.018 0.000 2.814 54 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.677 54 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.677 54 G C -0.201 174.731 174.900 0.053 0.000 1.429 54 G CA -0.422 44.687 45.100 0.015 0.000 0.868 54 G HN 0.337 nan 8.290 nan 0.000 0.553 55 R N -0.783 119.769 120.500 0.087 0.000 2.566 55 R HA 0.213 4.552 4.340 -0.001 0.000 0.273 55 R C -0.010 176.345 176.300 0.091 0.000 0.981 55 R CA 0.039 56.193 56.100 0.089 0.000 1.091 55 R CB -0.028 30.335 30.300 0.106 0.000 0.924 55 R HN 0.763 nan 8.270 nan 0.000 0.411 56 F N 4.508 124.393 119.950 -0.108 0.000 2.405 56 F HA 0.308 4.834 4.527 -0.000 0.000 0.355 56 F C -0.775 174.967 175.800 -0.097 0.000 1.121 56 F CA -1.355 56.594 58.000 -0.086 0.000 1.112 56 F CB 0.791 39.750 39.000 -0.068 0.000 1.126 56 F HN 0.493 nan 8.300 nan 0.000 0.481 57 N N 5.333 123.712 118.700 -0.534 0.000 2.415 57 N HA 0.623 5.363 4.740 -0.001 0.000 0.246 57 N C -0.690 174.304 175.510 -0.861 0.000 1.078 57 N CA -0.064 52.664 53.050 -0.536 0.000 0.942 57 N CB 1.128 39.443 38.487 -0.287 0.000 1.140 57 N HN 0.784 nan 8.380 nan 0.000 0.501 58 A N 1.153 123.556 122.820 -0.694 0.000 2.483 58 A HA 0.378 4.697 4.320 -0.001 0.000 0.294 58 A C -1.563 175.824 177.584 -0.329 0.000 1.077 58 A CA -0.865 50.816 52.037 -0.594 0.000 0.633 58 A CB 0.822 19.302 19.000 -0.867 0.000 1.318 58 A HN 0.421 nan 8.150 nan 0.000 0.455 59 D N 1.748 122.001 120.400 -0.245 0.000 2.896 59 D HA 0.238 4.878 4.640 -0.001 0.000 0.240 59 D C -0.240 176.005 176.300 -0.092 0.000 1.193 59 D CA 0.347 54.262 54.000 -0.142 0.000 0.983 59 D CB -0.112 40.621 40.800 -0.112 0.000 1.074 59 D HN 0.425 nan 8.370 nan 0.000 0.496 60 I N 1.986 122.512 120.570 -0.073 0.000 2.455 60 I HA -0.081 4.089 4.170 -0.001 0.000 0.303 60 I C 0.449 176.605 176.117 0.065 0.000 1.180 60 I CA 0.252 61.564 61.300 0.020 0.000 1.469 60 I CB -0.436 37.595 38.000 0.052 0.000 1.480 60 I HN -0.025 nan 8.210 nan 0.000 0.669 61 S N 5.985 121.719 115.700 0.057 0.000 2.594 61 S HA 0.450 4.920 4.470 -0.001 0.000 0.322 61 S C -0.407 174.235 174.600 0.071 0.000 1.085 61 S CA -0.877 57.343 58.200 0.034 0.000 1.116 61 S CB 0.641 63.829 63.200 -0.021 0.000 0.979 61 S HN 0.474 nan 8.310 nan 0.000 0.465 62 Y N 1.232 121.558 120.300 0.043 0.000 2.344 62 Y HA 0.832 5.382 4.550 -0.000 0.000 0.330 62 Y C 0.019 175.940 175.900 0.034 0.000 1.330 62 Y CA -0.717 57.410 58.100 0.044 0.000 1.479 62 Y CB 0.345 38.841 38.460 0.061 0.000 1.428 62 Y HN 0.620 nan 8.280 nan 0.000 0.544 63 D N -1.758 118.768 120.400 0.210 0.000 2.798 63 D HA 0.225 4.864 4.640 -0.001 0.000 0.308 63 D C 0.566 177.013 176.300 0.245 0.000 1.187 63 D CA -0.405 53.640 54.000 0.076 0.000 1.033 63 D CB 1.177 42.004 40.800 0.046 0.000 1.445 63 D HN 0.528 nan 8.370 nan 0.000 0.550 64 E N -0.336 119.943 120.200 0.131 0.000 2.118 64 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 64 E C 0.133 176.812 176.600 0.131 0.000 0.992 64 E CA 1.417 57.899 56.400 0.136 0.000 0.804 64 E CB -0.513 29.235 29.700 0.080 0.000 0.741 64 E HN 0.551 nan 8.360 nan 0.000 0.458 65 N N -1.458 117.308 118.700 0.111 0.000 2.550 65 N HA 0.061 4.801 4.740 -0.001 0.000 0.277 65 N C -1.326 174.223 175.510 0.066 0.000 1.595 65 N CA -0.115 52.988 53.050 0.089 0.000 0.888 65 N CB 0.296 38.833 38.487 0.082 0.000 1.424 65 N HN -0.045 nan 8.380 nan 0.000 0.501 66 S N -0.312 115.437 115.700 0.083 0.000 2.333 66 S HA 0.288 4.758 4.470 -0.001 0.000 0.250 66 S C -0.264 174.389 174.600 0.089 0.000 0.959 66 S CA -1.177 57.053 58.200 0.050 0.000 1.037 66 S CB -0.806 62.402 63.200 0.014 0.000 1.215 66 S HN 0.488 nan 8.310 nan 0.000 0.410 67 I N 0.727 121.354 120.570 0.095 0.000 2.823 67 I HA 0.754 4.924 4.170 -0.001 0.000 0.290 67 I C -0.463 175.725 176.117 0.118 0.000 1.091 67 I CA -0.126 61.259 61.300 0.142 0.000 1.365 67 I CB 1.066 39.147 38.000 0.134 0.000 1.427 67 I HN 0.503 nan 8.210 nan 0.000 0.583 68 T N 4.314 118.941 114.554 0.122 0.000 2.928 68 T HA 0.515 4.865 4.350 -0.001 0.000 0.296 68 T C -0.621 174.127 174.700 0.079 0.000 1.000 68 T CA -0.419 61.742 62.100 0.103 0.000 0.989 68 T CB 1.801 70.706 68.868 0.060 0.000 1.005 68 T HN 0.456 nan 8.240 nan 0.000 0.442 69 V N 4.514 124.474 119.914 0.078 0.000 2.444 69 V HA 0.387 4.507 4.120 -0.001 0.000 0.294 69 V C 0.027 176.003 176.094 -0.197 0.000 1.022 69 V CA -1.135 61.094 62.300 -0.119 0.000 0.850 69 V CB 1.300 32.929 31.823 -0.323 0.000 0.992 69 V HN 1.006 nan 8.190 nan 0.000 0.426 70 N N 3.920 122.496 118.700 -0.207 0.000 2.669 70 N HA -0.197 4.543 4.740 -0.001 0.000 0.266 70 N C 1.042 176.536 175.510 -0.026 0.000 1.024 70 N CA 1.281 54.242 53.050 -0.148 0.000 0.766 70 N CB -0.634 37.719 38.487 -0.223 0.000 0.898 70 N HN 1.555 nan 8.380 nan 0.000 0.548 71 G N -0.070 108.729 108.800 -0.002 0.000 2.371 71 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.299 71 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.299 71 G C -0.207 174.748 174.900 0.092 0.000 1.014 71 G CA 0.831 45.952 45.100 0.035 0.000 1.097 71 G HN 0.617 nan 8.290 nan 0.000 0.512 72 K N 0.324 120.808 120.400 0.140 0.000 2.695 72 K HA 0.334 4.654 4.320 -0.001 0.000 0.255 72 K C -0.173 176.549 176.600 0.203 0.000 1.016 72 K CA -0.618 55.800 56.287 0.218 0.000 0.928 72 K CB 1.402 34.148 32.500 0.410 0.000 1.235 72 K HN 0.159 nan 8.250 nan 0.000 0.467 73 T N 2.939 117.568 114.554 0.124 0.000 2.913 73 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 73 T C 0.004 174.742 174.700 0.064 0.000 1.008 73 T CA -0.372 61.778 62.100 0.084 0.000 1.067 73 T CB 0.680 69.568 68.868 0.033 0.000 0.996 73 T HN 0.374 nan 8.240 nan 0.000 0.513 74 M N 2.160 121.782 119.600 0.036 0.000 2.183 74 M HA 0.320 4.799 4.480 -0.001 0.000 0.277 74 M C -0.512 175.746 176.300 -0.070 0.000 0.995 74 M CA -0.770 54.518 55.300 -0.019 0.000 0.969 74 M CB 2.236 34.852 32.600 0.028 0.000 1.659 74 M HN 0.357 nan 8.290 nan 0.000 0.462 75 K N 3.459 123.758 120.400 -0.170 0.000 2.448 75 K HA 0.341 4.661 4.320 -0.001 0.000 0.278 75 K C -0.712 175.847 176.600 -0.069 0.000 1.009 75 K CA 0.474 56.644 56.287 -0.196 0.000 0.995 75 K CB 0.748 32.919 32.500 -0.549 0.000 0.917 75 K HN 0.617 nan 8.250 nan 0.000 0.481 76 I N 3.444 124.015 120.570 0.002 0.000 2.382 76 I HA 0.215 4.385 4.170 -0.001 0.000 0.286 76 I C -0.595 175.593 176.117 0.117 0.000 1.002 76 I CA -0.904 60.420 61.300 0.039 0.000 1.135 76 I CB 1.671 39.668 38.000 -0.005 0.000 1.288 76 I HN 0.303 nan 8.210 nan 0.000 0.448 77 V N 7.262 127.283 119.914 0.180 0.000 2.876 77 V HA 0.615 4.735 4.120 -0.001 0.000 0.312 77 V C -0.873 175.296 176.094 0.125 0.000 1.085 77 V CA -0.451 61.961 62.300 0.187 0.000 0.945 77 V CB 2.027 34.030 31.823 0.300 0.000 1.017 77 V HN 0.942 nan 8.190 nan 0.000 0.428 78 C N 3.126 122.472 119.300 0.076 0.000 2.534 78 C HA 0.726 5.185 4.460 -0.001 0.000 0.309 78 C C -0.869 174.135 174.990 0.024 0.000 1.072 78 C CA -0.765 58.290 59.018 0.061 0.000 1.441 78 C CB -0.452 27.325 27.740 0.062 0.000 1.906 78 C HN 0.820 nan 8.230 nan 0.000 0.429 79 D N 2.940 123.340 120.400 0.001 0.000 2.408 79 D HA 0.295 4.935 4.640 -0.001 0.000 0.243 79 D C 0.937 177.237 176.300 0.000 0.000 1.075 79 D CA -0.331 53.644 54.000 -0.042 0.000 0.832 79 D CB 1.740 42.457 40.800 -0.139 0.000 1.162 79 D HN 0.662 nan 8.370 nan 0.000 0.515 80 R N 1.663 122.172 120.500 0.015 0.000 2.323 80 R HA 0.014 4.354 4.340 -0.001 0.000 0.198 80 R C 0.241 176.589 176.300 0.080 0.000 0.988 80 R CA 0.176 56.313 56.100 0.061 0.000 1.041 80 R CB -0.250 30.078 30.300 0.046 0.000 0.926 80 R HN 0.263 nan 8.270 nan 0.000 0.476 81 N N 0.868 119.562 118.700 -0.010 0.000 2.448 81 N HA 0.189 4.928 4.740 -0.001 0.000 0.279 81 N C -2.318 173.055 175.510 -0.229 0.000 1.025 81 N CA -1.955 51.053 53.050 -0.070 0.000 0.898 81 N CB 2.212 40.653 38.487 -0.077 0.000 1.303 81 N HN -0.319 nan 8.380 nan 0.000 0.495 82 P HA -0.187 nan 4.420 nan 0.000 0.216 82 P C 1.328 178.313 177.300 -0.525 0.000 1.153 82 P CA 0.758 63.469 63.100 -0.647 0.000 0.858 82 P CB 0.277 31.316 31.700 -1.100 0.000 0.789 83 L N -0.700 120.292 121.223 -0.385 0.000 2.129 83 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 83 L C 1.655 178.350 176.870 -0.291 0.000 1.087 83 L CA 1.886 56.553 54.840 -0.288 0.000 0.757 83 L CB -2.198 39.740 42.059 -0.201 0.000 0.896 83 L HN 0.156 nan 8.230 nan 0.000 0.434 84 N N -0.781 117.741 118.700 -0.297 0.000 2.457 84 N HA -0.000 4.740 4.740 -0.001 0.000 0.180 84 N C 0.438 175.699 175.510 -0.415 0.000 1.050 84 N CA -0.244 52.633 53.050 -0.288 0.000 0.906 84 N CB 0.111 38.466 38.487 -0.220 0.000 0.968 84 N HN 0.243 nan 8.380 nan 0.000 0.445 85 L N 2.433 123.298 121.223 -0.596 0.000 2.453 85 L HA 0.111 4.451 4.340 -0.001 0.000 0.272 85 L C -1.577 174.756 176.870 -0.895 0.000 1.182 85 L CA -1.224 53.038 54.840 -0.964 0.000 0.858 85 L CB 0.216 41.288 42.059 -1.646 0.000 1.120 85 L HN -0.077 nan 8.230 nan 0.000 0.474 86 P HA -0.040 nan 4.420 nan 0.000 0.226 86 P C 0.613 177.736 177.300 -0.294 0.000 1.758 86 P CA 0.149 62.815 63.100 -0.723 0.000 0.896 86 P CB -0.190 30.765 31.700 -1.242 0.000 1.784 87 W N 1.677 122.866 121.300 -0.185 0.000 2.388 87 W HA -0.151 4.509 4.660 -0.001 0.000 0.294 87 W C 2.288 178.802 176.519 -0.008 0.000 1.212 87 W CA 0.530 57.855 57.345 -0.034 0.000 1.271 87 W CB -0.208 29.257 29.460 0.008 0.000 1.126 87 W HN 0.151 nan 8.180 nan 0.000 0.535 88 K N 0.554 121.066 120.400 0.187 0.000 2.167 88 K HA -0.059 4.261 4.320 -0.001 0.000 0.203 88 K C 1.457 178.117 176.600 0.100 0.000 1.052 88 K CA 1.422 57.781 56.287 0.120 0.000 0.956 88 K CB -0.484 32.052 32.500 0.060 0.000 0.735 88 K HN -0.015 nan 8.250 nan 0.000 0.451 89 E N 0.438 120.651 120.200 0.021 0.000 2.085 89 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 89 E C 1.026 177.770 176.600 0.240 0.000 0.994 89 E CA 1.442 57.853 56.400 0.018 0.000 0.801 89 E CB -0.058 29.518 29.700 -0.207 0.000 0.743 89 E HN 0.452 nan 8.360 nan 0.000 0.453 90 W N 0.859 122.238 121.300 0.133 0.000 3.405 90 W HA 0.166 4.826 4.660 0.000 0.000 0.300 90 W C 0.039 176.606 176.519 0.079 0.000 1.286 90 W CA 0.113 57.530 57.345 0.119 0.000 1.762 90 W CB -0.576 28.993 29.460 0.181 0.000 1.087 90 W HN 0.071 nan 8.180 nan 0.000 0.703 91 D N 0.858 121.419 120.400 0.268 0.000 2.697 91 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 91 D C -0.278 176.084 176.300 0.103 0.000 1.167 91 D CA 0.490 54.581 54.000 0.152 0.000 0.656 91 D CB -0.939 39.930 40.800 0.115 0.000 1.025 91 D HN -0.121 nan 8.370 nan 0.000 0.419 92 I N 1.546 122.176 120.570 0.101 0.000 2.352 92 I HA 0.104 4.273 4.170 -0.001 0.000 0.290 92 I C 1.526 177.593 176.117 -0.083 0.000 1.036 92 I CA -0.179 61.084 61.300 -0.062 0.000 1.336 92 I CB 1.196 39.026 38.000 -0.283 0.000 1.407 92 I HN 0.020 nan 8.210 nan 0.000 0.497 93 D N 4.581 124.925 120.400 -0.093 0.000 2.146 93 D HA 0.028 4.668 4.640 -0.001 0.000 0.209 93 D C 0.435 176.677 176.300 -0.097 0.000 0.973 93 D CA 1.167 55.132 54.000 -0.058 0.000 0.860 93 D CB 0.326 41.107 40.800 -0.031 0.000 1.015 93 D HN 0.299 nan 8.370 nan 0.000 0.465 94 L N 0.757 121.883 121.223 -0.160 0.000 2.362 94 L HA 0.488 4.828 4.340 -0.001 0.000 0.275 94 L C -1.254 175.424 176.870 -0.319 0.000 0.998 94 L CA -0.957 53.769 54.840 -0.192 0.000 0.820 94 L CB 2.132 44.103 42.059 -0.148 0.000 1.270 94 L HN -0.197 nan 8.230 nan 0.000 0.415 95 V N 6.673 126.378 119.914 -0.348 0.000 2.409 95 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 95 V C -0.459 175.395 176.094 -0.400 0.000 1.020 95 V CA -0.624 61.396 62.300 -0.468 0.000 0.848 95 V CB 1.519 32.992 31.823 -0.582 0.000 0.990 95 V HN 0.646 nan 8.190 nan 0.000 0.430 96 I N 5.706 126.012 120.570 -0.439 0.000 2.329 96 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 96 I C 0.439 176.370 176.117 -0.310 0.000 1.109 96 I CA 0.130 61.163 61.300 -0.444 0.000 1.297 96 I CB 0.625 38.166 38.000 -0.765 0.000 1.433 96 I HN 0.761 nan 8.210 nan 0.000 0.509 97 E N 5.694 125.759 120.200 -0.225 0.000 1.996 97 E HA 0.159 4.509 4.350 -0.001 0.000 0.280 97 E C 0.107 176.693 176.600 -0.022 0.000 1.092 97 E CA -0.193 56.143 56.400 -0.108 0.000 0.862 97 E CB 0.395 30.062 29.700 -0.055 0.000 1.066 97 E HN 0.491 nan 8.360 nan 0.000 0.396 98 S N 1.821 117.524 115.700 0.005 0.000 2.558 98 S HA 0.113 4.583 4.470 -0.001 0.000 0.238 98 S C 0.578 175.211 174.600 0.055 0.000 1.183 98 S CA -0.032 58.186 58.200 0.030 0.000 1.185 98 S CB -0.072 63.135 63.200 0.011 0.000 1.003 98 S HN 0.420 nan 8.310 nan 0.000 0.478 99 T N -3.521 111.076 114.554 0.071 0.000 2.985 99 T HA 0.478 4.827 4.350 -0.001 0.000 0.254 99 T C 1.690 176.382 174.700 -0.015 0.000 1.021 99 T CA 0.608 62.736 62.100 0.047 0.000 0.957 99 T CB -0.138 68.782 68.868 0.087 0.000 1.047 99 T HN 1.364 nan 8.240 nan 0.000 0.511 100 G N 0.823 109.620 108.800 -0.004 0.000 2.175 100 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.265 100 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.265 100 G C 0.867 175.706 174.900 -0.102 0.000 0.979 100 G CA 0.623 45.701 45.100 -0.037 0.000 0.663 100 G HN 0.909 nan 8.290 nan 0.000 0.533 101 V N -0.957 118.830 119.914 -0.212 0.000 3.125 101 V HA 0.559 4.678 4.120 -0.001 0.000 0.249 101 V C 0.661 176.436 176.094 -0.531 0.000 1.113 101 V CA 0.832 62.868 62.300 -0.439 0.000 1.106 101 V CB -0.040 31.376 31.823 -0.678 0.000 0.768 101 V HN 0.321 nan 8.190 nan 0.000 0.468 102 F N 1.009 120.995 119.950 0.060 0.000 2.319 102 F HA 0.407 4.934 4.527 -0.001 0.000 0.356 102 F C 0.694 176.530 175.800 0.061 0.000 1.100 102 F CA -0.319 57.723 58.000 0.070 0.000 1.220 102 F CB 1.308 40.381 39.000 0.121 0.000 1.506 102 F HN 0.029 nan 8.300 nan 0.000 0.512 103 V N -1.465 118.541 119.914 0.153 0.000 3.319 103 V HA 0.223 4.342 4.120 -0.001 0.000 0.317 103 V C 0.519 176.666 176.094 0.088 0.000 1.411 103 V CA -0.047 62.314 62.300 0.103 0.000 1.112 103 V CB -0.569 31.284 31.823 0.049 0.000 1.031 103 V HN 0.502 nan 8.190 nan 0.000 0.448 104 T N -3.005 111.616 114.554 0.112 0.000 2.943 104 T HA 0.786 5.136 4.350 -0.001 0.000 0.284 104 T C 1.359 176.116 174.700 0.095 0.000 1.015 104 T CA 0.166 62.317 62.100 0.085 0.000 1.042 104 T CB 1.987 70.904 68.868 0.081 0.000 1.055 104 T HN 0.446 nan 8.240 nan 0.000 0.500 105 A N 1.047 123.913 122.820 0.077 0.000 1.908 105 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 105 A C 2.238 179.869 177.584 0.079 0.000 1.181 105 A CA 1.429 53.515 52.037 0.083 0.000 0.627 105 A CB -0.834 18.217 19.000 0.085 0.000 0.818 105 A HN 0.940 nan 8.150 nan 0.000 0.445 106 E N -0.671 119.571 120.200 0.069 0.000 2.017 106 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 106 E C 2.293 178.926 176.600 0.055 0.000 0.997 106 E CA 1.222 57.655 56.400 0.055 0.000 0.804 106 E CB -0.731 28.997 29.700 0.048 0.000 0.757 106 E HN 0.571 nan 8.360 nan 0.000 0.448 107 G N 1.492 110.351 108.800 0.099 0.000 2.446 107 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 107 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 107 G C 1.751 176.674 174.900 0.039 0.000 1.168 107 G CA 1.377 46.552 45.100 0.126 0.000 0.771 107 G HN 0.368 nan 8.290 nan 0.000 0.551 108 A N 0.372 123.276 122.820 0.141 0.000 2.070 108 A HA 0.073 4.392 4.320 -0.001 0.000 0.220 108 A C 2.576 180.235 177.584 0.124 0.000 1.159 108 A CA 2.035 54.173 52.037 0.169 0.000 0.656 108 A CB -0.379 18.717 19.000 0.160 0.000 0.800 108 A HN 0.299 nan 8.150 nan 0.000 0.453 109 S N -0.529 115.207 115.700 0.059 0.000 2.481 109 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 109 S C 1.721 176.317 174.600 -0.008 0.000 0.996 109 S CA 0.966 59.192 58.200 0.043 0.000 0.942 109 S CB -0.138 63.081 63.200 0.032 0.000 0.768 109 S HN 0.654 nan 8.310 nan 0.000 0.520 110 K N 0.687 121.018 120.400 -0.115 0.000 2.113 110 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 110 K C 1.657 178.127 176.600 -0.216 0.000 1.047 110 K CA 1.242 57.386 56.287 -0.239 0.000 0.928 110 K CB -0.278 31.942 32.500 -0.465 0.000 0.716 110 K HN 0.484 nan 8.250 nan 0.000 0.446 111 H N 0.213 119.263 119.070 -0.034 0.000 2.457 111 H HA -0.017 4.539 4.556 -0.001 0.000 0.294 111 H C 2.073 177.522 175.328 0.202 0.000 1.064 111 H CA 1.047 57.198 56.048 0.173 0.000 1.330 111 H CB 0.061 29.947 29.762 0.206 0.000 1.395 111 H HN 0.211 nan 8.280 nan 0.000 0.541 112 I N 0.575 121.251 120.570 0.177 0.000 2.400 112 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 112 I C 2.344 178.505 176.117 0.073 0.000 1.109 112 I CA 0.701 62.072 61.300 0.119 0.000 1.425 112 I CB -0.120 37.925 38.000 0.075 0.000 1.094 112 I HN 0.161 nan 8.210 nan 0.000 0.425 113 Q N 0.889 120.702 119.800 0.022 0.000 2.170 113 Q HA -0.147 4.192 4.340 -0.001 0.000 0.203 113 Q C 2.344 178.330 176.000 -0.024 0.000 0.976 113 Q CA 1.563 57.358 55.803 -0.014 0.000 0.858 113 Q CB -0.284 28.424 28.738 -0.050 0.000 0.907 113 Q HN 0.538 nan 8.270 nan 0.000 0.433 114 A N 0.146 122.948 122.820 -0.030 0.000 2.121 114 A HA 0.108 4.427 4.320 -0.001 0.000 0.218 114 A C 1.646 179.258 177.584 0.046 0.000 1.154 114 A CA 1.358 53.347 52.037 -0.081 0.000 0.679 114 A CB -0.192 18.666 19.000 -0.237 0.000 0.795 114 A HN 0.521 nan 8.150 nan 0.000 0.458 115 G N -3.044 105.836 108.800 0.134 0.000 2.318 115 G HA2 0.254 4.214 3.960 -0.001 0.000 0.172 115 G HA3 0.254 4.214 3.960 -0.001 0.000 0.172 115 G C 0.333 175.344 174.900 0.186 0.000 1.002 115 G CA 0.031 45.222 45.100 0.153 0.000 0.697 115 G HN 1.359 nan 8.290 nan 0.000 0.483 116 A N 0.483 123.448 122.820 0.242 0.000 2.371 116 A HA 0.741 5.060 4.320 -0.001 0.000 0.257 116 A C 1.212 178.837 177.584 0.067 0.000 1.089 116 A CA 0.815 52.915 52.037 0.106 0.000 0.794 116 A CB 0.575 19.593 19.000 0.028 0.000 1.029 116 A HN 0.274 nan 8.150 nan 0.000 0.488 117 K N 0.618 121.035 120.400 0.028 0.000 2.029 117 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 117 K C 0.678 177.288 176.600 0.016 0.000 1.042 117 K CA 1.083 57.392 56.287 0.036 0.000 0.949 117 K CB 0.030 32.562 32.500 0.055 0.000 0.740 117 K HN 0.639 nan 8.250 nan 0.000 0.442 118 K N 1.005 121.399 120.400 -0.010 0.000 2.316 118 K HA 0.328 4.647 4.320 -0.001 0.000 0.251 118 K C -1.550 175.020 176.600 -0.050 0.000 0.934 118 K CA -0.499 55.774 56.287 -0.023 0.000 0.802 118 K CB 2.144 34.625 32.500 -0.033 0.000 1.171 118 K HN -0.211 nan 8.250 nan 0.000 0.426 119 V N 4.630 124.529 119.914 -0.025 0.000 2.448 119 V HA 0.338 4.458 4.120 -0.001 0.000 0.295 119 V C -1.043 175.023 176.094 -0.047 0.000 1.025 119 V CA -0.953 61.311 62.300 -0.060 0.000 0.859 119 V CB 1.403 33.223 31.823 -0.005 0.000 0.988 119 V HN 0.586 nan 8.190 nan 0.000 0.431 120 L N 7.460 128.621 121.223 -0.102 0.000 2.301 120 L HA 0.591 4.931 4.340 -0.001 0.000 0.278 120 L C -0.275 176.552 176.870 -0.072 0.000 1.022 120 L CA -0.024 54.769 54.840 -0.078 0.000 0.854 120 L CB 0.693 42.679 42.059 -0.121 0.000 1.226 120 L HN 0.519 nan 8.230 nan 0.000 0.429 121 I N 4.165 124.729 120.570 -0.010 0.000 2.533 121 I HA 0.110 4.279 4.170 -0.001 0.000 0.284 121 I C 0.823 176.968 176.117 0.048 0.000 1.109 121 I CA 0.043 61.357 61.300 0.022 0.000 1.412 121 I CB 0.972 39.003 38.000 0.052 0.000 1.396 121 I HN 0.716 nan 8.210 nan 0.000 0.543 122 T N 2.944 117.539 114.554 0.070 0.000 3.256 122 T HA 0.683 5.033 4.350 -0.001 0.000 0.237 122 T C -0.075 174.761 174.700 0.225 0.000 0.908 122 T CA -0.504 61.709 62.100 0.189 0.000 0.966 122 T CB -0.194 68.784 68.868 0.183 0.000 1.134 122 T HN 0.733 nan 8.240 nan 0.000 0.573 123 A N 1.163 124.074 122.820 0.151 0.000 2.566 123 A HA 0.764 5.084 4.320 -0.001 0.000 0.290 123 A C -3.261 174.356 177.584 0.055 0.000 1.071 123 A CA -1.708 50.369 52.037 0.066 0.000 0.658 123 A CB 0.463 19.479 19.000 0.027 0.000 1.285 123 A HN 0.233 nan 8.150 nan 0.000 0.427 124 P HA 0.344 nan 4.420 nan 0.000 0.268 124 P C 0.374 177.679 177.300 0.009 0.000 1.205 124 P CA 0.537 63.642 63.100 0.009 0.000 0.771 124 P CB 0.724 32.419 31.700 -0.009 0.000 0.858 125 G N 2.600 111.399 108.800 -0.002 0.000 2.483 125 G HA2 0.249 4.208 3.960 -0.001 0.000 0.248 125 G HA3 0.249 4.208 3.960 -0.001 0.000 0.248 125 G C -0.509 174.391 174.900 -0.000 0.000 1.248 125 G CA -0.125 44.975 45.100 -0.000 0.000 0.838 125 G HN 0.252 nan 8.290 nan 0.000 0.566 126 K N 1.034 121.443 120.400 0.014 0.000 2.339 126 K HA 0.564 4.884 4.320 -0.001 0.000 0.264 126 K C 0.090 176.700 176.600 0.017 0.000 0.986 126 K CA 0.255 56.549 56.287 0.012 0.000 0.866 126 K CB 0.713 33.224 32.500 0.018 0.000 1.103 126 K HN 1.533 nan 8.250 nan 0.000 0.441 127 A N 3.420 126.245 122.820 0.009 0.000 2.431 127 A HA -0.161 4.159 4.320 -0.001 0.000 0.685 127 A C -0.179 177.415 177.584 0.017 0.000 0.140 127 A CA 0.608 52.653 52.037 0.013 0.000 0.038 127 A CB -1.205 17.808 19.000 0.021 0.000 3.966 127 A HN 0.804 nan 8.150 nan 0.000 0.547 128 E N 0.261 120.470 120.200 0.015 0.000 2.609 128 E HA 0.211 4.561 4.350 -0.001 0.000 0.278 128 E C 1.531 178.165 176.600 0.056 0.000 1.115 128 E CA 1.910 58.326 56.400 0.026 0.000 1.039 128 E CB 0.098 29.818 29.700 0.035 0.000 1.049 128 E HN 2.392 nan 8.360 nan 0.000 0.466 129 G N -0.424 108.436 108.800 0.101 0.000 2.231 129 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.206 129 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.206 129 G C -0.075 174.948 174.900 0.204 0.000 0.996 129 G CA -0.036 45.168 45.100 0.174 0.000 0.645 129 G HN 0.402 nan 8.290 nan 0.000 0.498 130 V N 1.413 121.341 119.914 0.023 0.000 2.481 130 V HA 0.706 4.825 4.120 -0.001 0.000 0.286 130 V C 1.011 176.782 176.094 -0.538 0.000 1.042 130 V CA 0.048 62.281 62.300 -0.111 0.000 0.928 130 V CB 1.639 33.419 31.823 -0.071 0.000 0.986 130 V HN 0.777 nan 8.190 nan 0.000 0.462 131 G N 2.433 110.713 108.800 -0.866 0.000 2.393 131 G HA2 0.444 4.404 3.960 -0.001 0.000 0.311 131 G HA3 0.444 4.404 3.960 -0.001 0.000 0.311 131 G C -0.018 174.506 174.900 -0.627 0.000 1.067 131 G CA -0.174 44.068 45.100 -1.429 0.000 1.000 131 G HN 0.618 nan 8.290 nan 0.000 0.422 132 T N 2.391 116.561 114.554 -0.641 0.000 2.817 132 T HA 0.445 4.795 4.350 -0.001 0.000 0.293 132 T C -0.914 173.467 174.700 -0.533 0.000 0.964 132 T CA 0.439 62.318 62.100 -0.368 0.000 1.085 132 T CB 0.428 69.157 68.868 -0.232 0.000 0.921 132 T HN 0.392 nan 8.240 nan 0.000 0.502 133 Y N 0.820 121.092 120.300 -0.048 0.000 2.477 133 Y HA 0.576 5.125 4.550 -0.000 0.000 0.347 133 Y C -0.395 175.491 175.900 -0.024 0.000 0.981 133 Y CA -1.231 56.861 58.100 -0.015 0.000 1.033 133 Y CB 1.719 40.191 38.460 0.020 0.000 1.245 133 Y HN 0.269 nan 8.280 nan 0.000 0.455 134 V N 4.868 124.856 119.914 0.124 0.000 2.409 134 V HA 0.283 4.402 4.120 -0.001 0.000 0.290 134 V C -0.261 175.864 176.094 0.051 0.000 1.017 134 V CA -0.893 61.443 62.300 0.060 0.000 0.841 134 V CB 1.102 32.942 31.823 0.029 0.000 1.003 134 V HN 0.578 nan 8.190 nan 0.000 0.426 135 I N 4.518 125.099 120.570 0.018 0.000 2.821 135 I HA 0.144 4.313 4.170 -0.001 0.000 0.294 135 I C 1.526 177.648 176.117 0.009 0.000 1.210 135 I CA 1.796 63.096 61.300 -0.000 0.000 1.430 135 I CB -0.333 37.643 38.000 -0.039 0.000 1.356 135 I HN 0.991 nan 8.210 nan 0.000 0.563 136 G N 4.539 113.349 108.800 0.017 0.000 2.217 136 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.246 136 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.246 136 G C 0.616 175.532 174.900 0.026 0.000 0.990 136 G CA 0.258 45.369 45.100 0.019 0.000 0.627 136 G HN 0.451 nan 8.290 nan 0.000 0.522 137 V N 0.568 120.502 119.914 0.034 0.000 3.090 137 V HA 0.255 4.374 4.120 -0.001 0.000 0.237 137 V C 1.470 177.592 176.094 0.046 0.000 1.209 137 V CA 1.700 64.020 62.300 0.033 0.000 1.209 137 V CB 0.416 32.252 31.823 0.022 0.000 0.971 137 V HN 0.731 nan 8.190 nan 0.000 0.477 138 N N -0.217 118.526 118.700 0.072 0.000 2.073 138 N HA -0.065 4.675 4.740 -0.001 0.000 0.227 138 N C 0.708 176.335 175.510 0.194 0.000 1.367 138 N CA 0.680 53.791 53.050 0.102 0.000 0.775 138 N CB -0.291 38.233 38.487 0.062 0.000 1.234 138 N HN 0.510 nan 8.380 nan 0.000 0.512 139 D N 0.098 120.598 120.400 0.166 0.000 2.351 139 D HA -0.116 4.523 4.640 -0.001 0.000 0.216 139 D C 1.210 177.612 176.300 0.170 0.000 0.968 139 D CA 0.559 54.663 54.000 0.174 0.000 0.899 139 D CB 0.098 40.927 40.800 0.048 0.000 0.907 139 D HN 0.232 nan 8.370 nan 0.000 0.514 140 S N 0.766 116.551 115.700 0.141 0.000 2.383 140 S HA -0.161 4.309 4.470 -0.001 0.000 0.227 140 S C 1.540 176.237 174.600 0.161 0.000 1.026 140 S CA 0.709 58.982 58.200 0.121 0.000 0.981 140 S CB -0.258 62.992 63.200 0.084 0.000 0.818 140 S HN 0.298 nan 8.310 nan 0.000 0.472 141 E N -0.126 120.196 120.200 0.204 0.000 2.494 141 E HA 0.020 4.370 4.350 -0.001 0.000 0.193 141 E C -0.466 176.326 176.600 0.320 0.000 1.074 141 E CA -0.260 56.269 56.400 0.215 0.000 0.867 141 E CB -0.064 29.744 29.700 0.180 0.000 0.924 141 E HN 0.696 nan 8.360 nan 0.000 0.502 142 Y N 2.216 122.644 120.300 0.214 0.000 2.496 142 Y HA 0.073 4.623 4.550 -0.001 0.000 0.334 142 Y C -0.203 175.743 175.900 0.076 0.000 1.080 142 Y CA -0.129 58.039 58.100 0.114 0.000 1.355 142 Y CB 0.282 38.603 38.460 -0.232 0.000 1.193 142 Y HN -0.215 nan 8.280 nan 0.000 0.523 143 R N 5.175 125.352 120.500 -0.539 0.000 2.534 143 R HA 0.114 4.454 4.340 -0.001 0.000 0.301 143 R C 0.977 176.895 176.300 -0.637 0.000 0.961 143 R CA -0.823 55.046 56.100 -0.386 0.000 0.871 143 R CB 1.045 31.263 30.300 -0.136 0.000 1.170 143 R HN 0.833 nan 8.270 nan 0.000 0.446 144 H N 2.652 121.446 119.070 -0.460 0.000 2.387 144 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 144 H C 0.282 175.508 175.328 -0.171 0.000 1.099 144 H CA 2.148 58.034 56.048 -0.269 0.000 1.315 144 H CB 0.691 30.422 29.762 -0.053 0.000 1.380 144 H HN 0.560 nan 8.280 nan 0.000 0.513 145 E N 0.441 120.605 120.200 -0.061 0.000 2.358 145 E HA -0.052 4.297 4.350 -0.001 0.000 0.195 145 E C 1.653 178.132 176.600 -0.201 0.000 1.010 145 E CA 0.765 57.114 56.400 -0.085 0.000 0.856 145 E CB -0.086 29.591 29.700 -0.038 0.000 0.795 145 E HN 0.542 nan 8.360 nan 0.000 0.504 146 D N -0.203 120.045 120.400 -0.252 0.000 2.087 146 D HA -0.079 4.561 4.640 -0.001 0.000 0.192 146 D C -0.160 175.655 176.300 -0.808 0.000 0.993 146 D CA 1.214 54.925 54.000 -0.482 0.000 0.828 146 D CB 0.065 40.718 40.800 -0.244 0.000 0.968 146 D HN 0.123 nan 8.370 nan 0.000 0.448 147 F N -2.123 117.793 119.950 -0.055 0.000 2.588 147 F HA 0.603 5.130 4.527 -0.001 0.000 0.310 147 F C 0.727 176.497 175.800 -0.050 0.000 1.082 147 F CA -1.111 56.879 58.000 -0.017 0.000 0.929 147 F CB 1.831 40.864 39.000 0.055 0.000 1.254 147 F HN -0.201 nan 8.300 nan 0.000 0.455 148 A N 0.771 123.677 122.820 0.143 0.000 2.030 148 A HA 0.388 4.708 4.320 -0.001 0.000 0.215 148 A C 0.141 177.781 177.584 0.092 0.000 1.164 148 A CA 0.500 52.573 52.037 0.060 0.000 0.697 148 A CB 0.027 19.051 19.000 0.040 0.000 0.827 148 A HN 0.412 nan 8.150 nan 0.000 0.457 149 V N 2.631 122.636 119.914 0.152 0.000 2.326 149 V HA 0.410 4.530 4.120 -0.001 0.000 0.281 149 V C -0.319 175.847 176.094 0.119 0.000 1.015 149 V CA -0.493 61.877 62.300 0.116 0.000 0.823 149 V CB 0.692 32.578 31.823 0.104 0.000 1.009 149 V HN 0.449 nan 8.190 nan 0.000 0.436 150 I N 1.506 122.140 120.570 0.106 0.000 2.648 150 I HA 0.902 5.071 4.170 -0.001 0.000 0.304 150 I C -0.077 176.086 176.117 0.077 0.000 1.009 150 I CA -0.264 61.113 61.300 0.129 0.000 1.114 150 I CB 2.219 40.364 38.000 0.242 0.000 1.293 150 I HN 0.494 nan 8.210 nan 0.000 0.449 151 S N 2.278 118.024 115.700 0.076 0.000 2.689 151 S HA 0.427 4.897 4.470 -0.001 0.000 0.306 151 S C -0.180 174.474 174.600 0.091 0.000 1.104 151 S CA -0.773 57.461 58.200 0.056 0.000 0.973 151 S CB 1.648 64.854 63.200 0.009 0.000 1.121 151 S HN 0.898 nan 8.310 nan 0.000 0.523 152 N N 0.454 119.209 118.700 0.092 0.000 2.241 152 N HA 0.450 5.190 4.740 -0.001 0.000 0.238 152 N C 0.072 175.690 175.510 0.180 0.000 1.244 152 N CA 0.389 53.492 53.050 0.087 0.000 0.880 152 N CB 0.459 38.925 38.487 -0.034 0.000 1.179 152 N HN 0.927 nan 8.380 nan 0.000 0.513 153 A N 0.175 123.074 122.820 0.132 0.000 6.219 153 A HA -0.227 4.093 4.320 -0.001 0.000 0.263 153 A C 0.245 177.914 177.584 0.142 0.000 2.100 153 A CA 0.671 52.768 52.037 0.100 0.000 0.709 153 A CB -1.791 17.248 19.000 0.065 0.000 1.081 153 A HN 0.515 nan 8.150 nan 0.000 0.372 154 S N -1.578 114.132 115.700 0.017 0.000 2.730 154 S HA 0.499 4.969 4.470 -0.001 0.000 0.284 154 S C 1.382 175.848 174.600 -0.224 0.000 1.153 154 S CA -0.013 58.086 58.200 -0.168 0.000 0.995 154 S CB 0.901 64.019 63.200 -0.136 0.000 1.058 154 S HN 2.250 nan 8.310 nan 0.000 0.552 155 C N -0.936 118.071 119.300 -0.490 0.000 2.446 155 C HA 0.069 4.529 4.460 -0.001 0.000 0.279 155 C C 2.451 177.241 174.990 -0.333 0.000 1.366 155 C CA 0.586 59.448 59.018 -0.259 0.000 1.763 155 C CB -2.185 25.443 27.740 -0.185 0.000 1.929 155 C HN 0.886 nan 8.230 nan 0.000 0.509 156 T N 1.788 116.151 114.554 -0.317 0.000 2.737 156 T HA -0.131 4.219 4.350 -0.001 0.000 0.265 156 T C 1.863 176.374 174.700 -0.315 0.000 1.038 156 T CA 2.383 64.229 62.100 -0.423 0.000 1.144 156 T CB -0.711 68.159 68.868 0.004 0.000 0.866 156 T HN 0.647 nan 8.240 nan 0.000 0.434 157 T N 2.064 116.524 114.554 -0.156 0.000 2.881 157 T HA -0.060 4.289 4.350 -0.001 0.000 0.270 157 T C 1.846 176.498 174.700 -0.080 0.000 1.068 157 T CA 0.990 63.034 62.100 -0.092 0.000 1.131 157 T CB -0.374 68.470 68.868 -0.041 0.000 0.871 157 T HN 0.329 nan 8.240 nan 0.000 0.479 158 N N -0.210 118.448 118.700 -0.070 0.000 2.457 158 N HA 0.023 4.762 4.740 -0.001 0.000 0.180 158 N C 1.787 177.254 175.510 -0.071 0.000 1.050 158 N CA 0.288 53.326 53.050 -0.019 0.000 0.906 158 N CB -0.183 38.359 38.487 0.092 0.000 0.968 158 N HN 0.405 nan 8.380 nan 0.000 0.445 159 C N -0.763 118.418 119.300 -0.198 0.000 2.538 159 C HA 0.238 4.698 4.460 -0.001 0.000 0.281 159 C C 2.372 177.299 174.990 -0.105 0.000 1.320 159 C CA -0.090 58.821 59.018 -0.179 0.000 1.714 159 C CB -1.031 26.454 27.740 -0.425 0.000 2.095 159 C HN 0.423 nan 8.230 nan 0.000 0.497 160 L N 2.642 123.787 121.223 -0.130 0.000 2.005 160 L HA 0.146 4.486 4.340 -0.001 0.000 0.207 160 L C 2.675 179.520 176.870 -0.042 0.000 1.072 160 L CA 2.790 57.585 54.840 -0.075 0.000 0.744 160 L CB -1.321 40.689 42.059 -0.081 0.000 0.895 160 L HN 0.385 nan 8.230 nan 0.000 0.433 161 A N 0.145 122.940 122.820 -0.043 0.000 1.884 161 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 161 A C 0.221 177.802 177.584 -0.006 0.000 1.197 161 A CA 2.375 54.397 52.037 -0.024 0.000 0.637 161 A CB -2.221 16.766 19.000 -0.022 0.000 0.827 161 A HN 0.478 nan 8.150 nan 0.000 0.450 162 P HA -0.104 nan 4.420 nan 0.000 0.215 162 P C 1.645 178.960 177.300 0.025 0.000 1.153 162 P CA 1.450 64.559 63.100 0.015 0.000 0.853 162 P CB -0.110 31.601 31.700 0.018 0.000 0.788 163 V N 0.158 120.086 119.914 0.023 0.000 2.307 163 V HA -0.223 3.897 4.120 -0.001 0.000 0.245 163 V C 2.485 178.607 176.094 0.047 0.000 1.045 163 V CA 2.202 64.525 62.300 0.039 0.000 1.024 163 V CB -1.785 30.056 31.823 0.031 0.000 0.651 163 V HN 0.084 nan 8.190 nan 0.000 0.449 164 A N -0.167 122.670 122.820 0.029 0.000 1.948 164 A HA -0.314 4.006 4.320 -0.001 0.000 0.220 164 A C 2.320 179.940 177.584 0.060 0.000 1.177 164 A CA 2.430 54.489 52.037 0.035 0.000 0.636 164 A CB -0.530 18.468 19.000 -0.002 0.000 0.815 164 A HN 0.552 nan 8.150 nan 0.000 0.449 165 K N -0.268 120.158 120.400 0.045 0.000 1.978 165 K HA -0.130 4.190 4.320 -0.001 0.000 0.214 165 K C 1.880 178.521 176.600 0.070 0.000 1.049 165 K CA 1.951 58.275 56.287 0.061 0.000 0.939 165 K CB -0.484 32.038 32.500 0.036 0.000 0.721 165 K HN 0.208 nan 8.250 nan 0.000 0.441 166 V N 1.724 121.662 119.914 0.042 0.000 2.278 166 V HA -0.297 3.823 4.120 -0.001 0.000 0.251 166 V C 2.487 178.583 176.094 0.003 0.000 1.062 166 V CA 1.683 63.989 62.300 0.011 0.000 1.038 166 V CB -0.546 31.292 31.823 0.025 0.000 0.646 166 V HN 0.316 nan 8.190 nan 0.000 0.447 167 L N -0.499 120.778 121.223 0.091 0.000 2.042 167 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 167 L C 2.429 179.381 176.870 0.137 0.000 1.076 167 L CA 2.262 57.214 54.840 0.186 0.000 0.749 167 L CB -1.160 41.029 42.059 0.217 0.000 0.893 167 L HN 0.507 nan 8.230 nan 0.000 0.432 168 H N -0.371 118.710 119.070 0.018 0.000 2.357 168 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 168 H C 1.723 177.017 175.328 -0.056 0.000 1.082 168 H CA 1.841 57.889 56.048 0.001 0.000 1.342 168 H CB 0.030 29.793 29.762 0.002 0.000 1.389 168 H HN 0.336 nan 8.280 nan 0.000 0.511 169 D N -0.405 119.924 120.400 -0.120 0.000 2.264 169 D HA -0.110 4.530 4.640 -0.001 0.000 0.208 169 D C 1.225 177.347 176.300 -0.297 0.000 0.966 169 D CA 0.713 54.592 54.000 -0.201 0.000 0.864 169 D CB 0.009 40.744 40.800 -0.108 0.000 0.933 169 D HN 0.509 nan 8.370 nan 0.000 0.499 170 N N -0.739 117.699 118.700 -0.436 0.000 2.414 170 N HA 0.034 4.773 4.740 -0.001 0.000 0.177 170 N C 0.642 175.558 175.510 -0.991 0.000 1.062 170 N CA 0.365 52.933 53.050 -0.802 0.000 0.890 170 N CB 0.436 38.211 38.487 -1.188 0.000 1.070 170 N HN 0.174 nan 8.380 nan 0.000 0.454 171 F N -0.399 119.518 119.950 -0.054 0.000 2.880 171 F HA 0.364 4.890 4.527 -0.001 0.000 0.346 171 F C 0.879 176.646 175.800 -0.055 0.000 1.054 171 F CA -0.374 57.602 58.000 -0.040 0.000 1.151 171 F CB 0.159 39.153 39.000 -0.010 0.000 1.066 171 F HN -0.159 nan 8.300 nan 0.000 0.566 172 G N 2.903 111.692 108.800 -0.019 0.000 2.684 172 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.229 172 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.229 172 G C -0.217 174.783 174.900 0.167 0.000 0.927 172 G CA -0.572 44.483 45.100 -0.075 0.000 1.147 172 G HN 0.279 nan 8.290 nan 0.000 0.402 173 I N 2.039 122.848 120.570 0.399 0.000 2.618 173 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 173 I C 1.785 178.013 176.117 0.184 0.000 1.146 173 I CA -0.012 61.444 61.300 0.261 0.000 1.425 173 I CB 0.617 38.737 38.000 0.202 0.000 1.383 173 I HN 0.439 nan 8.210 nan 0.000 0.562 174 I N 5.272 125.905 120.570 0.105 0.000 2.947 174 I HA 0.044 4.213 4.170 -0.001 0.000 0.263 174 I C 0.453 176.595 176.117 0.041 0.000 1.130 174 I CA 0.515 61.858 61.300 0.071 0.000 1.448 174 I CB 0.174 38.205 38.000 0.053 0.000 1.222 174 I HN 0.594 nan 8.210 nan 0.000 0.453 175 K N 0.536 120.955 120.400 0.032 0.000 2.557 175 K HA 0.668 4.988 4.320 -0.001 0.000 0.261 175 K C -0.972 175.634 176.600 0.010 0.000 0.932 175 K CA -0.853 55.442 56.287 0.013 0.000 0.829 175 K CB 2.114 34.619 32.500 0.008 0.000 1.358 175 K HN 0.013 nan 8.250 nan 0.000 0.430 176 G N 0.019 108.819 108.800 -0.000 0.000 2.766 176 G HA2 0.710 4.669 3.960 -0.001 0.000 0.288 176 G HA3 0.710 4.669 3.960 -0.001 0.000 0.288 176 G C -1.580 173.313 174.900 -0.012 0.000 1.408 176 G CA -0.717 44.381 45.100 -0.003 0.000 0.852 176 G HN 0.566 nan 8.290 nan 0.000 0.487 177 T N -0.920 113.625 114.554 -0.016 0.000 3.041 177 T HA 0.559 4.909 4.350 -0.001 0.000 0.321 177 T C -0.895 173.788 174.700 -0.028 0.000 1.184 177 T CA -0.472 61.616 62.100 -0.021 0.000 1.050 177 T CB 1.313 70.169 68.868 -0.020 0.000 1.159 177 T HN 1.194 nan 8.240 nan 0.000 0.469 178 M N 2.144 121.724 119.600 -0.033 0.000 2.619 178 M HA 0.875 5.354 4.480 -0.001 0.000 0.297 178 M C -1.210 175.059 176.300 -0.051 0.000 1.229 178 M CA -0.356 54.918 55.300 -0.044 0.000 0.860 178 M CB 1.658 34.231 32.600 -0.045 0.000 1.741 178 M HN 0.334 nan 8.290 nan 0.000 0.462 179 T N 0.943 115.456 114.554 -0.067 0.000 2.937 179 T HA 0.607 4.956 4.350 -0.001 0.000 0.297 179 T C -1.258 173.373 174.700 -0.114 0.000 0.991 179 T CA -0.548 61.502 62.100 -0.083 0.000 0.990 179 T CB 1.530 70.353 68.868 -0.076 0.000 0.991 179 T HN 0.892 nan 8.240 nan 0.000 0.440 180 T N 2.004 116.463 114.554 -0.158 0.000 2.824 180 T HA 0.558 4.908 4.350 -0.001 0.000 0.280 180 T C -0.465 174.025 174.700 -0.350 0.000 0.995 180 T CA -0.342 61.614 62.100 -0.240 0.000 1.009 180 T CB 0.795 69.477 68.868 -0.310 0.000 0.955 180 T HN 0.470 nan 8.240 nan 0.000 0.452 181 T N 5.929 120.312 114.554 -0.284 0.000 2.947 181 T HA 0.365 4.714 4.350 -0.001 0.000 0.337 181 T C -0.219 174.362 174.700 -0.199 0.000 1.139 181 T CA -0.602 61.367 62.100 -0.219 0.000 0.992 181 T CB -0.103 68.690 68.868 -0.125 0.000 1.043 181 T HN 0.573 nan 8.240 nan 0.000 0.498 182 H N 1.003 120.035 119.070 -0.064 0.000 2.408 182 H HA 0.569 5.125 4.556 -0.001 0.000 0.345 182 H C 0.828 176.052 175.328 -0.172 0.000 1.547 182 H CA -0.728 55.238 56.048 -0.136 0.000 1.447 182 H CB 0.806 30.478 29.762 -0.150 0.000 1.686 182 H HN 0.424 nan 8.280 nan 0.000 0.625 183 S N -0.895 114.721 115.700 -0.141 0.000 2.638 183 S HA 0.197 4.667 4.470 -0.001 0.000 0.256 183 S C -0.469 173.992 174.600 -0.232 0.000 1.089 183 S CA -0.473 57.613 58.200 -0.190 0.000 1.020 183 S CB 0.116 63.177 63.200 -0.232 0.000 1.252 183 S HN 0.622 nan 8.310 nan 0.000 0.542 202 R N -0.387 120.126 120.500 0.021 0.000 2.960 202 R HA 0.753 5.092 4.340 -0.001 0.000 0.249 202 R C 0.348 176.661 176.300 0.023 0.000 1.192 202 R CA -0.323 55.788 56.100 0.019 0.000 1.035 202 R CB 0.585 30.896 30.300 0.018 0.000 1.234 202 R HN 0.609 nan 8.270 nan 0.000 0.493 203 A N 1.166 123.998 122.820 0.020 0.000 2.569 203 A HA 0.188 4.507 4.320 -0.001 0.000 0.288 203 A C 1.309 178.910 177.584 0.028 0.000 1.326 203 A CA 0.845 52.895 52.037 0.022 0.000 0.978 203 A CB -0.695 18.316 19.000 0.018 0.000 1.054 203 A HN 0.757 nan 8.150 nan 0.000 0.558 204 A N 3.074 125.916 122.820 0.036 0.000 1.930 204 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 204 A C 2.283 179.894 177.584 0.045 0.000 1.175 204 A CA 1.787 53.852 52.037 0.048 0.000 0.627 204 A CB -0.514 18.527 19.000 0.068 0.000 0.815 204 A HN 1.591 nan 8.150 nan 0.000 0.443 205 A N -0.449 122.394 122.820 0.039 0.000 2.168 205 A HA 0.201 4.521 4.320 -0.001 0.000 0.215 205 A C 1.658 179.258 177.584 0.027 0.000 1.152 205 A CA 1.614 53.672 52.037 0.035 0.000 0.716 205 A CB -0.524 18.495 19.000 0.032 0.000 0.794 205 A HN 1.183 nan 8.150 nan 0.000 0.465 206 V N -4.290 115.638 119.914 0.024 0.000 3.330 206 V HA 0.346 4.465 4.120 -0.001 0.000 0.309 206 V C -0.081 176.024 176.094 0.018 0.000 1.481 206 V CA -0.439 61.873 62.300 0.019 0.000 1.068 206 V CB -1.120 30.712 31.823 0.016 0.000 0.935 206 V HN 0.401 nan 8.190 nan 0.000 0.453 207 N N 0.061 118.774 118.700 0.021 0.000 2.509 207 N HA 0.700 5.440 4.740 -0.001 0.000 0.280 207 N C -1.470 174.052 175.510 0.020 0.000 1.306 207 N CA -0.916 52.145 53.050 0.019 0.000 0.782 207 N CB 2.759 41.258 38.487 0.019 0.000 1.493 207 N HN 0.081 nan 8.380 nan 0.000 0.498 208 I N 2.154 122.734 120.570 0.016 0.000 2.354 208 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 208 I C -0.721 175.405 176.117 0.015 0.000 1.007 208 I CA -0.718 60.590 61.300 0.013 0.000 1.167 208 I CB 1.289 39.293 38.000 0.006 0.000 1.320 208 I HN 0.131 nan 8.210 nan 0.000 0.458 209 V N 7.969 127.897 119.914 0.023 0.000 2.394 209 V HA 0.296 4.416 4.120 -0.001 0.000 0.282 209 V C -2.276 173.833 176.094 0.025 0.000 1.031 209 V CA -1.877 60.439 62.300 0.027 0.000 0.881 209 V CB 1.178 33.025 31.823 0.040 0.000 0.982 209 V HN 0.562 nan 8.190 nan 0.000 0.451 210 P HA 0.180 nan 4.420 nan 0.000 0.231 210 P C 0.285 177.598 177.300 0.023 0.000 1.811 210 P CA 0.215 63.323 63.100 0.013 0.000 1.051 210 P CB 0.150 31.853 31.700 0.006 0.000 1.951 211 T N 0.965 115.543 114.554 0.040 0.000 2.732 211 T HA 0.276 4.626 4.350 -0.001 0.000 0.287 211 T C 0.347 175.075 174.700 0.047 0.000 0.993 211 T CA 0.079 62.211 62.100 0.052 0.000 0.966 211 T CB 0.300 69.220 68.868 0.087 0.000 1.047 211 T HN 0.035 nan 8.240 nan 0.000 0.527 212 T N 1.461 116.044 114.554 0.049 0.000 2.934 212 T HA 0.584 4.934 4.350 -0.001 0.000 0.283 212 T C -0.383 174.354 174.700 0.061 0.000 1.005 212 T CA -0.480 61.644 62.100 0.040 0.000 1.041 212 T CB 1.429 70.313 68.868 0.026 0.000 1.042 212 T HN 0.693 nan 8.240 nan 0.000 0.505 213 T N -0.528 114.055 114.554 0.048 0.000 2.916 213 T HA 0.610 4.960 4.350 -0.001 0.000 0.305 213 T C 0.596 175.312 174.700 0.027 0.000 1.119 213 T CA -0.336 61.802 62.100 0.063 0.000 1.008 213 T CB 1.280 70.196 68.868 0.079 0.000 1.129 213 T HN 0.637 nan 8.240 nan 0.000 0.480 214 G N 0.946 109.758 108.800 0.019 0.000 3.377 214 G HA2 0.459 4.419 3.960 -0.001 0.000 0.257 214 G HA3 0.459 4.419 3.960 -0.001 0.000 0.257 214 G C 1.362 176.257 174.900 -0.008 0.000 1.038 214 G CA 0.569 45.670 45.100 0.001 0.000 0.809 214 G HN 0.942 nan 8.290 nan 0.000 0.526 215 A N 1.098 123.915 122.820 -0.004 0.000 1.978 215 A HA 0.247 4.567 4.320 -0.001 0.000 0.220 215 A C 2.684 180.251 177.584 -0.029 0.000 1.170 215 A CA 2.150 54.175 52.037 -0.020 0.000 0.636 215 A CB -0.439 18.547 19.000 -0.022 0.000 0.810 215 A HN 0.705 nan 8.150 nan 0.000 0.448 216 A N 0.164 122.970 122.820 -0.024 0.000 1.851 216 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 216 A C 2.127 179.692 177.584 -0.032 0.000 1.195 216 A CA 1.873 53.892 52.037 -0.029 0.000 0.622 216 A CB -0.468 18.518 19.000 -0.024 0.000 0.831 216 A HN 0.541 nan 8.150 nan 0.000 0.444 217 K N -0.388 119.995 120.400 -0.028 0.000 2.103 217 K HA 0.064 4.384 4.320 -0.001 0.000 0.204 217 K C 2.215 178.793 176.600 -0.037 0.000 1.052 217 K CA 0.885 57.154 56.287 -0.030 0.000 0.945 217 K CB -0.302 32.184 32.500 -0.024 0.000 0.722 217 K HN 0.424 nan 8.250 nan 0.000 0.443 218 A N 1.295 124.094 122.820 -0.035 0.000 2.024 218 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 218 A C 2.305 179.860 177.584 -0.048 0.000 1.164 218 A CA 1.303 53.315 52.037 -0.041 0.000 0.643 218 A CB -0.650 18.329 19.000 -0.034 0.000 0.806 218 A HN 0.072 nan 8.150 nan 0.000 0.451 219 V N -0.270 119.615 119.914 -0.048 0.000 2.490 219 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 219 V C 2.941 178.998 176.094 -0.061 0.000 1.061 219 V CA 1.701 63.969 62.300 -0.053 0.000 1.064 219 V CB -1.183 30.607 31.823 -0.054 0.000 0.670 219 V HN 0.610 nan 8.190 nan 0.000 0.461 220 A N -0.368 122.415 122.820 -0.061 0.000 2.125 220 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 220 A C 2.186 179.732 177.584 -0.064 0.000 1.156 220 A CA 1.410 53.409 52.037 -0.064 0.000 0.671 220 A CB -0.442 18.525 19.000 -0.054 0.000 0.794 220 A HN 0.540 nan 8.150 nan 0.000 0.459 221 L N -0.478 120.703 121.223 -0.070 0.000 2.044 221 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 221 L C 2.391 179.202 176.870 -0.099 0.000 1.075 221 L CA 1.622 56.408 54.840 -0.090 0.000 0.747 221 L CB -0.436 41.557 42.059 -0.109 0.000 0.903 221 L HN 0.428 nan 8.230 nan 0.000 0.435 222 V N -3.806 116.058 119.914 -0.083 0.000 3.608 222 V HA 0.195 4.314 4.120 -0.001 0.000 0.269 222 V C 0.985 177.055 176.094 -0.040 0.000 1.245 222 V CA 0.241 62.501 62.300 -0.067 0.000 1.138 222 V CB 0.037 31.832 31.823 -0.048 0.000 0.841 222 V HN 0.247 nan 8.190 nan 0.000 0.451 223 I N 0.693 121.233 120.570 -0.051 0.000 2.796 223 I HA 0.312 4.482 4.170 -0.001 0.000 0.277 223 I C -2.063 174.012 176.117 -0.070 0.000 1.331 223 I CA -1.479 59.790 61.300 -0.052 0.000 0.983 223 I CB 1.920 39.878 38.000 -0.071 0.000 1.410 223 I HN 0.001 nan 8.210 nan 0.000 0.561 224 P HA -0.219 nan 4.420 nan 0.000 0.217 224 P C 1.250 178.520 177.300 -0.050 0.000 1.151 224 P CA 1.532 64.606 63.100 -0.042 0.000 0.849 224 P CB 0.245 31.933 31.700 -0.021 0.000 0.787 225 E N -0.682 119.485 120.200 -0.055 0.000 2.160 225 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 225 E C 1.462 177.974 176.600 -0.147 0.000 0.991 225 E CA 0.875 57.238 56.400 -0.063 0.000 0.810 225 E CB -0.488 29.213 29.700 0.002 0.000 0.742 225 E HN 0.364 nan 8.360 nan 0.000 0.466 226 L N 1.212 122.310 121.223 -0.209 0.000 2.627 226 L HA 0.068 4.408 4.340 -0.001 0.000 0.232 226 L C 0.752 177.560 176.870 -0.103 0.000 1.150 226 L CA -0.260 54.462 54.840 -0.197 0.000 0.917 226 L CB -0.222 41.702 42.059 -0.226 0.000 1.104 226 L HN -0.123 nan 8.230 nan 0.000 0.445 227 K N 1.381 121.736 120.400 -0.075 0.000 2.472 227 K HA 0.174 4.494 4.320 -0.001 0.000 0.280 227 K C 1.222 177.800 176.600 -0.038 0.000 1.028 227 K CA 1.042 57.300 56.287 -0.049 0.000 1.045 227 K CB 0.238 32.716 32.500 -0.036 0.000 0.902 227 K HN 0.228 nan 8.250 nan 0.000 0.478 228 G N 3.910 112.691 108.800 -0.032 0.000 2.189 228 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.267 228 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.267 228 G C 0.546 175.432 174.900 -0.023 0.000 0.975 228 G CA 0.856 45.942 45.100 -0.023 0.000 0.644 228 G HN 0.685 nan 8.290 nan 0.000 0.537 229 K N -0.745 119.636 120.400 -0.032 0.000 2.354 229 K HA 0.460 4.780 4.320 -0.001 0.000 0.194 229 K C 0.918 177.501 176.600 -0.027 0.000 1.038 229 K CA 0.189 56.460 56.287 -0.027 0.000 1.052 229 K CB 0.628 33.107 32.500 -0.036 0.000 0.861 229 K HN 0.387 nan 8.250 nan 0.000 0.535 230 L N 0.663 121.866 121.223 -0.033 0.000 2.323 230 L HA 0.459 4.799 4.340 -0.001 0.000 0.265 230 L C -0.624 176.231 176.870 -0.025 0.000 1.012 230 L CA -1.091 53.731 54.840 -0.029 0.000 0.820 230 L CB 1.702 43.739 42.059 -0.037 0.000 1.334 230 L HN 0.008 nan 8.230 nan 0.000 0.427 231 N N -0.131 118.556 118.700 -0.023 0.000 2.827 231 N HA 0.471 5.210 4.740 -0.001 0.000 0.248 231 N C -1.426 174.071 175.510 -0.021 0.000 1.074 231 N CA -0.097 52.941 53.050 -0.020 0.000 1.042 231 N CB 2.631 41.108 38.487 -0.016 0.000 1.684 231 N HN 0.823 nan 8.380 nan 0.000 0.542 232 G N 1.001 109.788 108.800 -0.020 0.000 2.921 232 G HA2 0.812 4.772 3.960 -0.001 0.000 0.291 232 G HA3 0.812 4.772 3.960 -0.001 0.000 0.291 232 G C -0.786 174.102 174.900 -0.020 0.000 1.370 232 G CA -0.661 44.424 45.100 -0.024 0.000 0.847 232 G HN 0.600 nan 8.290 nan 0.000 0.532 233 I N -3.654 116.899 120.570 -0.028 0.000 3.264 233 I HA 0.944 5.114 4.170 -0.001 0.000 0.315 233 I C -0.599 175.491 176.117 -0.045 0.000 1.154 233 I CA -1.597 59.689 61.300 -0.024 0.000 0.962 233 I CB 2.160 40.146 38.000 -0.022 0.000 1.265 233 I HN 0.905 nan 8.210 nan 0.000 0.463 234 A N 2.616 125.414 122.820 -0.036 0.000 2.475 234 A HA 0.856 5.175 4.320 -0.001 0.000 0.301 234 A C -1.372 176.178 177.584 -0.056 0.000 1.059 234 A CA -0.612 51.374 52.037 -0.085 0.000 0.710 234 A CB 1.790 20.775 19.000 -0.025 0.000 1.288 234 A HN 0.698 nan 8.150 nan 0.000 0.408 235 L N 2.846 124.009 121.223 -0.100 0.000 2.372 235 L HA 0.459 4.799 4.340 -0.001 0.000 0.273 235 L C -0.343 176.507 176.870 -0.034 0.000 0.989 235 L CA -0.910 53.901 54.840 -0.049 0.000 0.841 235 L CB 1.583 43.609 42.059 -0.054 0.000 1.225 235 L HN 0.630 nan 8.230 nan 0.000 0.414 236 R N 3.106 123.620 120.500 0.023 0.000 2.267 236 R HA 0.416 4.756 4.340 -0.001 0.000 0.319 236 R C -0.452 175.864 176.300 0.027 0.000 1.067 236 R CA -0.358 55.772 56.100 0.051 0.000 0.936 236 R CB 1.237 31.587 30.300 0.083 0.000 1.006 236 R HN 0.455 nan 8.270 nan 0.000 0.452 237 V N 0.827 120.752 119.914 0.017 0.000 2.628 237 V HA 0.532 4.651 4.120 -0.001 0.000 0.306 237 V C -2.356 173.750 176.094 0.020 0.000 1.045 237 V CA -2.759 59.550 62.300 0.015 0.000 0.905 237 V CB 2.327 34.155 31.823 0.008 0.000 0.997 237 V HN 0.437 nan 8.190 nan 0.000 0.436 238 P HA 0.169 nan 4.420 nan 0.000 0.237 238 P C 0.225 177.540 177.300 0.025 0.000 1.701 238 P CA 0.446 63.565 63.100 0.031 0.000 0.955 238 P CB -0.734 30.984 31.700 0.030 0.000 1.937 239 T N -2.333 112.233 114.554 0.019 0.000 2.944 239 T HA 0.463 4.813 4.350 -0.001 0.000 0.284 239 T C -1.511 173.198 174.700 0.014 0.000 1.010 239 T CA -2.049 60.060 62.100 0.017 0.000 1.025 239 T CB 1.097 69.978 68.868 0.021 0.000 1.079 239 T HN -0.110 nan 8.240 nan 0.000 0.516 240 P HA 0.030 nan 4.420 nan 0.000 0.197 240 P C 0.311 177.622 177.300 0.019 0.000 1.076 240 P CA 1.024 64.135 63.100 0.018 0.000 0.876 240 P CB 0.167 31.871 31.700 0.006 0.000 0.705 241 N N -1.326 117.382 118.700 0.012 0.000 2.299 241 N HA 0.246 4.985 4.740 -0.001 0.000 0.246 241 N C -0.688 174.829 175.510 0.011 0.000 1.254 241 N CA 0.083 53.146 53.050 0.022 0.000 0.879 241 N CB 1.811 40.322 38.487 0.041 0.000 1.214 241 N HN 0.029 nan 8.380 nan 0.000 0.510 242 V N 0.404 120.314 119.914 -0.008 0.000 2.760 242 V HA 0.466 4.585 4.120 -0.001 0.000 0.309 242 V C -0.313 175.750 176.094 -0.053 0.000 1.077 242 V CA -0.503 61.792 62.300 -0.008 0.000 0.910 242 V CB 2.346 34.217 31.823 0.080 0.000 1.008 242 V HN -0.003 nan 8.190 nan 0.000 0.424 243 S N 1.877 117.402 115.700 -0.291 0.000 2.677 243 S HA 0.838 5.307 4.470 -0.001 0.000 0.304 243 S C -0.985 173.422 174.600 -0.322 0.000 1.108 243 S CA -0.617 57.356 58.200 -0.378 0.000 0.944 243 S CB 2.318 65.147 63.200 -0.619 0.000 1.127 243 S HN 0.679 nan 8.310 nan 0.000 0.511 244 V N 1.584 121.379 119.914 -0.198 0.000 2.876 244 V HA 0.709 4.829 4.120 -0.001 0.000 0.312 244 V C -1.435 174.596 176.094 -0.105 0.000 1.085 244 V CA -0.487 61.664 62.300 -0.247 0.000 0.945 244 V CB 2.007 33.416 31.823 -0.691 0.000 1.017 244 V HN 0.656 nan 8.190 nan 0.000 0.428 245 V N 4.651 124.519 119.914 -0.076 0.000 2.435 245 V HA 0.496 4.616 4.120 -0.001 0.000 0.290 245 V C -0.692 175.317 176.094 -0.141 0.000 1.030 245 V CA -0.442 61.822 62.300 -0.060 0.000 0.881 245 V CB 1.762 33.577 31.823 -0.013 0.000 0.983 245 V HN 0.938 nan 8.190 nan 0.000 0.445 246 D N 4.442 124.769 120.400 -0.123 0.000 2.472 246 D HA 0.348 4.988 4.640 -0.001 0.000 0.234 246 D C -0.880 175.373 176.300 -0.079 0.000 1.088 246 D CA -0.325 53.605 54.000 -0.117 0.000 0.882 246 D CB 1.251 41.982 40.800 -0.116 0.000 1.037 246 D HN 0.337 nan 8.370 nan 0.000 0.520 247 L N 4.272 125.456 121.223 -0.066 0.000 2.275 247 L HA 0.536 4.875 4.340 -0.001 0.000 0.288 247 L C -1.254 175.597 176.870 -0.032 0.000 1.046 247 L CA -0.531 54.284 54.840 -0.042 0.000 0.805 247 L CB 1.664 43.706 42.059 -0.029 0.000 1.193 247 L HN 0.154 nan 8.230 nan 0.000 0.426 248 V N 6.499 126.397 119.914 -0.026 0.000 2.357 248 V HA 0.485 4.605 4.120 -0.001 0.000 0.281 248 V C -0.254 175.835 176.094 -0.010 0.000 1.015 248 V CA -0.461 61.827 62.300 -0.020 0.000 0.827 248 V CB 1.525 33.333 31.823 -0.025 0.000 1.018 248 V HN 0.673 nan 8.190 nan 0.000 0.432 249 V N 2.179 122.093 119.914 -0.000 0.000 3.096 249 V HA 0.692 4.811 4.120 -0.001 0.000 0.319 249 V C -0.437 175.663 176.094 0.011 0.000 1.103 249 V CA -0.797 61.512 62.300 0.014 0.000 1.016 249 V CB 2.031 33.878 31.823 0.039 0.000 1.090 249 V HN 0.798 nan 8.190 nan 0.000 0.449 250 Q N 1.807 121.619 119.800 0.021 0.000 2.413 250 Q HA 0.554 4.894 4.340 -0.001 0.000 0.258 250 Q C -0.502 175.522 176.000 0.040 0.000 1.037 250 Q CA -0.586 55.227 55.803 0.017 0.000 0.764 250 Q CB 1.729 30.476 28.738 0.013 0.000 1.217 250 Q HN 1.059 nan 8.270 nan 0.000 0.490 251 V N 1.336 121.274 119.914 0.039 0.000 3.641 251 V HA 0.293 4.413 4.120 -0.001 0.000 0.286 251 V C 0.793 176.926 176.094 0.065 0.000 1.027 251 V CA 0.685 63.035 62.300 0.083 0.000 1.032 251 V CB 1.209 33.100 31.823 0.114 0.000 1.238 251 V HN 0.956 nan 8.190 nan 0.000 0.439 252 E N -0.691 119.561 120.200 0.087 0.000 2.453 252 E HA 0.206 4.556 4.350 -0.001 0.000 0.211 252 E C 0.374 177.011 176.600 0.061 0.000 0.897 252 E CA -0.362 56.074 56.400 0.059 0.000 1.063 252 E CB 0.338 30.068 29.700 0.049 0.000 1.080 252 E HN 0.698 nan 8.360 nan 0.000 0.512 253 K N 3.917 124.381 120.400 0.107 0.000 2.266 253 K HA 0.295 4.615 4.320 -0.001 0.000 0.274 253 K C -2.385 174.267 176.600 0.087 0.000 1.090 253 K CA -2.304 54.053 56.287 0.117 0.000 0.925 253 K CB 1.288 33.900 32.500 0.188 0.000 1.225 253 K HN 0.151 nan 8.250 nan 0.000 0.458 254 P HA -0.093 nan 4.420 nan 0.000 0.266 254 P C -0.329 176.935 177.300 -0.060 0.000 1.193 254 P CA 0.294 63.376 63.100 -0.030 0.000 0.770 254 P CB 0.925 32.616 31.700 -0.016 0.000 0.836 255 T N -0.293 114.173 114.554 -0.146 0.000 2.645 255 T HA 0.719 5.069 4.350 -0.001 0.000 0.300 255 T C -0.018 174.592 174.700 -0.150 0.000 1.210 255 T CA -0.887 61.109 62.100 -0.174 0.000 1.034 255 T CB 0.805 69.430 68.868 -0.404 0.000 1.537 255 T HN 0.495 nan 8.240 nan 0.000 0.492 256 I N -1.723 118.770 120.570 -0.128 0.000 2.740 256 I HA 0.587 4.757 4.170 -0.001 0.000 0.303 256 I C 1.139 177.204 176.117 -0.086 0.000 1.044 256 I CA -1.099 60.151 61.300 -0.084 0.000 1.064 256 I CB 1.866 39.842 38.000 -0.039 0.000 1.249 256 I HN 0.653 nan 8.210 nan 0.000 0.433 257 T N 0.813 115.332 114.554 -0.057 0.000 2.649 257 T HA -0.222 4.128 4.350 -0.001 0.000 0.268 257 T C 1.564 176.263 174.700 -0.000 0.000 1.036 257 T CA 2.293 64.374 62.100 -0.032 0.000 1.157 257 T CB -0.315 68.547 68.868 -0.010 0.000 0.861 257 T HN 0.787 nan 8.240 nan 0.000 0.445 258 E N 0.885 121.090 120.200 0.009 0.000 2.118 258 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 258 E C 2.275 178.896 176.600 0.036 0.000 0.992 258 E CA 1.326 57.746 56.400 0.033 0.000 0.804 258 E CB -0.207 29.510 29.700 0.027 0.000 0.741 258 E HN 0.632 nan 8.360 nan 0.000 0.458 259 Q N 0.067 119.878 119.800 0.018 0.000 2.167 259 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 259 Q C 2.238 178.305 176.000 0.112 0.000 0.970 259 Q CA 1.244 57.080 55.803 0.054 0.000 0.855 259 Q CB 0.237 28.998 28.738 0.038 0.000 0.911 259 Q HN 0.155 nan 8.270 nan 0.000 0.438 260 V N 1.195 121.128 119.914 0.032 0.000 2.244 260 V HA -0.280 3.839 4.120 -0.001 0.000 0.244 260 V C 1.684 177.862 176.094 0.141 0.000 1.042 260 V CA 2.203 64.560 62.300 0.096 0.000 1.006 260 V CB -0.772 31.037 31.823 -0.024 0.000 0.641 260 V HN 0.474 nan 8.190 nan 0.000 0.446 261 N N -0.543 118.229 118.700 0.119 0.000 2.334 261 N HA -0.235 4.505 4.740 -0.001 0.000 0.187 261 N C 1.892 177.385 175.510 -0.027 0.000 1.016 261 N CA 1.133 54.286 53.050 0.170 0.000 0.879 261 N CB -0.031 38.610 38.487 0.256 0.000 0.965 261 N HN 0.592 nan 8.380 nan 0.000 0.438 262 E N 0.565 120.766 120.200 0.001 0.000 2.028 262 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 262 E C 2.161 178.718 176.600 -0.071 0.000 0.984 262 E CA 1.269 57.637 56.400 -0.054 0.000 0.800 262 E CB 0.150 29.858 29.700 0.014 0.000 0.758 262 E HN 0.282 nan 8.360 nan 0.000 0.448 263 V N -0.380 119.549 119.914 0.024 0.000 2.515 263 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 263 V C 2.198 178.277 176.094 -0.024 0.000 1.058 263 V CA 1.271 63.573 62.300 0.004 0.000 1.064 263 V CB -0.583 31.262 31.823 0.036 0.000 0.675 263 V HN 0.211 nan 8.190 nan 0.000 0.461 264 L N -0.132 121.090 121.223 -0.001 0.000 2.056 264 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 264 L C 2.984 179.794 176.870 -0.101 0.000 1.078 264 L CA 2.336 57.188 54.840 0.020 0.000 0.749 264 L CB -0.643 41.505 42.059 0.149 0.000 0.901 264 L HN 0.446 nan 8.230 nan 0.000 0.433 265 Q N 0.450 119.986 119.800 -0.439 0.000 2.050 265 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 265 Q C 2.195 178.049 176.000 -0.244 0.000 0.980 265 Q CA 1.727 57.127 55.803 -0.671 0.000 0.840 265 Q CB 0.086 28.122 28.738 -1.170 0.000 0.898 265 Q HN 0.106 nan 8.270 nan 0.000 0.424 266 K N 0.468 120.759 120.400 -0.182 0.000 2.103 266 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 266 K C 1.672 178.240 176.600 -0.054 0.000 1.048 266 K CA 1.480 57.711 56.287 -0.093 0.000 0.930 266 K CB -0.530 31.926 32.500 -0.073 0.000 0.716 266 K HN 0.329 nan 8.250 nan 0.000 0.444 267 A N 0.173 122.966 122.820 -0.045 0.000 1.855 267 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 267 A C 2.166 179.755 177.584 0.008 0.000 1.191 267 A CA 2.287 54.317 52.037 -0.013 0.000 0.613 267 A CB -1.223 17.779 19.000 0.002 0.000 0.829 267 A HN 0.524 nan 8.150 nan 0.000 0.442 268 S N -0.174 115.541 115.700 0.025 0.000 2.440 268 S HA -0.246 4.224 4.470 -0.001 0.000 0.238 268 S C 1.599 176.226 174.600 0.045 0.000 1.010 268 S CA 1.612 59.848 58.200 0.059 0.000 0.972 268 S CB -0.511 62.762 63.200 0.122 0.000 0.774 268 S HN 0.734 nan 8.310 nan 0.000 0.501 269 Q N 0.674 120.485 119.800 0.019 0.000 2.384 269 Q HA 0.153 4.492 4.340 -0.001 0.000 0.207 269 Q C 1.630 177.636 176.000 0.011 0.000 0.904 269 Q CA 0.986 56.799 55.803 0.017 0.000 0.933 269 Q CB 0.459 29.200 28.738 0.005 0.000 1.077 269 Q HN 0.879 nan 8.270 nan 0.000 0.522 270 T N -3.847 110.710 114.554 0.005 0.000 2.206 270 T HA 0.003 4.353 4.350 -0.001 0.000 0.168 270 T C 1.712 176.416 174.700 0.005 0.000 0.753 270 T CA 0.586 62.688 62.100 0.002 0.000 1.041 270 T CB -0.584 68.280 68.868 -0.007 0.000 2.919 270 T HN -0.068 nan 8.240 nan 0.000 0.392 271 T N 0.989 115.543 114.554 0.000 0.000 2.649 271 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 271 T C 1.508 176.214 174.700 0.010 0.000 1.036 271 T CA 1.899 64.000 62.100 0.003 0.000 1.157 271 T CB -0.675 68.191 68.868 -0.004 0.000 0.861 271 T HN 0.360 nan 8.240 nan 0.000 0.445 272 M N 0.993 120.603 119.600 0.015 0.000 2.453 272 M HA 0.346 4.826 4.480 -0.001 0.000 0.239 272 M C 0.560 176.880 176.300 0.032 0.000 1.151 272 M CA -0.089 55.226 55.300 0.024 0.000 0.989 272 M CB -0.667 31.952 32.600 0.031 0.000 1.548 272 M HN 0.281 nan 8.290 nan 0.000 0.479 273 K N 0.823 121.240 120.400 0.028 0.000 2.491 273 K HA 0.161 4.481 4.320 -0.001 0.000 0.279 273 K C 1.209 177.830 176.600 0.034 0.000 1.026 273 K CA 1.319 57.627 56.287 0.034 0.000 1.070 273 K CB 0.246 32.762 32.500 0.027 0.000 0.887 273 K HN 0.527 nan 8.250 nan 0.000 0.481 274 G N 3.856 112.684 108.800 0.046 0.000 2.299 274 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.237 274 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.237 274 G C 0.635 175.562 174.900 0.044 0.000 1.027 274 G CA 0.226 45.352 45.100 0.044 0.000 0.619 274 G HN 0.528 nan 8.290 nan 0.000 0.513 275 I N 0.975 121.569 120.570 0.041 0.000 2.499 275 I HA 0.370 4.539 4.170 -0.001 0.000 0.243 275 I C 1.651 177.802 176.117 0.057 0.000 1.085 275 I CA 0.540 61.864 61.300 0.040 0.000 1.422 275 I CB -0.798 37.220 38.000 0.029 0.000 1.165 275 I HN 0.187 nan 8.210 nan 0.000 0.440 276 I N 1.485 122.092 120.570 0.062 0.000 2.385 276 I HA 0.199 4.369 4.170 -0.001 0.000 0.294 276 I C 0.316 176.494 176.117 0.103 0.000 0.988 276 I CA -0.391 60.957 61.300 0.080 0.000 1.265 276 I CB 1.345 39.394 38.000 0.081 0.000 1.388 276 I HN 0.046 nan 8.210 nan 0.000 0.480 277 K N 6.046 126.512 120.400 0.111 0.000 2.307 277 K HA 0.267 4.586 4.320 -0.001 0.000 0.263 277 K C -1.413 175.283 176.600 0.160 0.000 0.973 277 K CA -0.634 55.731 56.287 0.131 0.000 0.846 277 K CB 1.116 33.681 32.500 0.109 0.000 1.100 277 K HN 0.462 nan 8.250 nan 0.000 0.438 278 Y N 3.218 123.559 120.300 0.069 0.000 2.504 278 Y HA 0.171 4.720 4.550 -0.001 0.000 0.351 278 Y C -0.488 175.471 175.900 0.097 0.000 0.988 278 Y CA 0.074 58.219 58.100 0.075 0.000 1.239 278 Y CB 0.985 39.483 38.460 0.064 0.000 1.128 278 Y HN 0.477 nan 8.280 nan 0.000 0.525 279 S N 5.203 120.719 115.700 -0.306 0.000 2.532 279 S HA 0.180 4.649 4.470 -0.001 0.000 0.318 279 S C -0.112 174.303 174.600 -0.308 0.000 1.083 279 S CA -0.787 57.315 58.200 -0.164 0.000 1.131 279 S CB -0.060 63.201 63.200 0.102 0.000 0.973 279 S HN 0.785 nan 8.310 nan 0.000 0.468 280 D N 5.123 125.350 120.400 -0.288 0.000 2.460 280 D HA 0.158 4.797 4.640 -0.001 0.000 0.229 280 D C 0.306 176.583 176.300 -0.037 0.000 1.170 280 D CA -0.171 53.719 54.000 -0.184 0.000 0.827 280 D CB -0.063 40.695 40.800 -0.070 0.000 0.973 280 D HN 0.414 nan 8.370 nan 0.000 0.496 281 L N 0.427 121.644 121.223 -0.010 0.000 2.313 281 L HA 0.433 4.772 4.340 -0.001 0.000 0.268 281 L C -2.148 174.734 176.870 0.020 0.000 1.010 281 L CA -2.246 52.599 54.840 0.007 0.000 0.814 281 L CB 1.961 44.019 42.059 -0.001 0.000 1.304 281 L HN -0.230 nan 8.230 nan 0.000 0.441 282 P HA 0.306 nan 4.420 nan 0.000 0.241 282 P C -0.979 176.298 177.300 -0.039 0.000 1.780 282 P CA 0.018 63.121 63.100 0.006 0.000 1.111 282 P CB 0.224 31.924 31.700 0.001 0.000 1.852 283 L N 2.232 123.423 121.223 -0.053 0.000 2.299 283 L HA 0.715 5.054 4.340 -0.001 0.000 0.268 283 L C 0.672 177.400 176.870 -0.237 0.000 1.012 283 L CA -1.376 53.334 54.840 -0.217 0.000 0.816 283 L CB 1.720 43.521 42.059 -0.430 0.000 1.355 283 L HN 0.036 nan 8.230 nan 0.000 0.457 284 V N -3.349 116.310 119.914 -0.425 0.000 3.074 284 V HA 0.410 4.530 4.120 -0.001 0.000 0.314 284 V C 0.860 176.545 176.094 -0.681 0.000 1.117 284 V CA -0.071 61.980 62.300 -0.415 0.000 1.014 284 V CB 1.308 32.992 31.823 -0.232 0.000 1.057 284 V HN 0.935 nan 8.190 nan 0.000 0.438 285 S N 0.771 116.045 115.700 -0.709 0.000 2.412 285 S HA -0.345 4.124 4.470 -0.001 0.000 0.246 285 S C 2.012 176.415 174.600 -0.329 0.000 1.073 285 S CA 2.604 60.466 58.200 -0.564 0.000 1.186 285 S CB -1.372 61.722 63.200 -0.178 0.000 1.084 285 S HN 1.570 nan 8.310 nan 0.000 0.434 286 S N 1.708 117.250 115.700 -0.264 0.000 2.423 286 S HA -0.194 4.276 4.470 -0.001 0.000 0.238 286 S C 1.358 175.782 174.600 -0.294 0.000 1.028 286 S CA 1.636 59.709 58.200 -0.211 0.000 1.000 286 S CB -1.075 62.026 63.200 -0.166 0.000 0.797 286 S HN 0.597 nan 8.310 nan 0.000 0.487 287 D N -0.203 119.886 120.400 -0.518 0.000 2.378 287 D HA 0.006 4.646 4.640 -0.001 0.000 0.227 287 D C 0.392 176.280 176.300 -0.687 0.000 1.012 287 D CA 0.625 54.245 54.000 -0.633 0.000 0.905 287 D CB -0.144 40.160 40.800 -0.826 0.000 0.895 287 D HN 0.568 nan 8.370 nan 0.000 0.532 288 F N 0.232 120.066 119.950 -0.193 0.000 2.668 288 F HA 0.237 4.763 4.527 -0.001 0.000 0.301 288 F C 0.788 176.555 175.800 -0.055 0.000 1.106 288 F CA -0.632 57.297 58.000 -0.119 0.000 1.289 288 F CB 0.463 39.376 39.000 -0.145 0.000 1.006 288 F HN -0.462 nan 8.300 nan 0.000 0.535 289 R N 0.476 120.992 120.500 0.027 0.000 2.347 289 R HA 0.414 4.753 4.340 -0.001 0.000 0.304 289 R C 1.140 177.401 176.300 -0.066 0.000 1.072 289 R CA 0.660 56.757 56.100 -0.004 0.000 0.980 289 R CB 0.548 30.813 30.300 -0.058 0.000 0.986 289 R HN 0.386 nan 8.270 nan 0.000 0.448 290 G N 2.054 110.776 108.800 -0.131 0.000 2.175 290 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.244 290 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.244 290 G C 0.206 175.083 174.900 -0.038 0.000 0.982 290 G CA 0.008 44.883 45.100 -0.375 0.000 0.641 290 G HN 0.580 nan 8.290 nan 0.000 0.527 291 T N 1.414 116.079 114.554 0.185 0.000 2.901 291 T HA 0.385 4.735 4.350 -0.001 0.000 0.301 291 T C 0.938 175.892 174.700 0.424 0.000 1.012 291 T CA 0.361 62.626 62.100 0.274 0.000 1.135 291 T CB 1.186 70.215 68.868 0.270 0.000 0.936 291 T HN 0.121 nan 8.240 nan 0.000 0.539 292 D N 1.555 122.154 120.400 0.331 0.000 2.289 292 D HA 0.029 4.668 4.640 -0.001 0.000 0.207 292 D C 0.683 177.077 176.300 0.156 0.000 0.966 292 D CA 0.550 54.710 54.000 0.266 0.000 0.868 292 D CB 0.219 41.142 40.800 0.204 0.000 0.943 292 D HN 0.526 nan 8.370 nan 0.000 0.514 293 E N -0.141 120.152 120.200 0.156 0.000 2.404 293 E HA 0.130 4.480 4.350 -0.001 0.000 0.261 293 E C 1.039 177.715 176.600 0.126 0.000 1.074 293 E CA 0.081 56.551 56.400 0.117 0.000 0.917 293 E CB 0.867 30.634 29.700 0.111 0.000 0.965 293 E HN -0.203 nan 8.360 nan 0.000 0.433 294 S N 0.084 115.840 115.700 0.093 0.000 2.458 294 S HA 0.027 4.497 4.470 -0.001 0.000 0.223 294 S C 0.558 175.220 174.600 0.103 0.000 1.019 294 S CA 0.151 58.409 58.200 0.097 0.000 0.937 294 S CB 0.346 63.577 63.200 0.052 0.000 0.788 294 S HN 0.330 nan 8.310 nan 0.000 0.511 295 S N 0.536 116.286 115.700 0.084 0.000 2.594 295 S HA 0.640 5.109 4.470 -0.001 0.000 0.296 295 S C -1.174 173.466 174.600 0.067 0.000 1.124 295 S CA -0.696 57.549 58.200 0.076 0.000 1.011 295 S CB 0.559 63.784 63.200 0.042 0.000 1.016 295 S HN 0.219 nan 8.310 nan 0.000 0.485 296 I N 4.823 125.419 120.570 0.044 0.000 2.405 296 I HA 0.333 4.503 4.170 -0.001 0.000 0.280 296 I C -0.522 175.590 176.117 -0.009 0.000 1.027 296 I CA -0.833 60.447 61.300 -0.033 0.000 1.161 296 I CB 1.628 39.465 38.000 -0.271 0.000 1.300 296 I HN 0.265 nan 8.210 nan 0.000 0.463 297 V N 4.421 124.351 119.914 0.028 0.000 2.508 297 V HA 0.045 4.164 4.120 -0.001 0.000 0.281 297 V C 0.359 176.444 176.094 -0.014 0.000 1.041 297 V CA -0.097 62.220 62.300 0.028 0.000 1.016 297 V CB 1.121 33.015 31.823 0.118 0.000 0.984 297 V HN 0.630 nan 8.190 nan 0.000 0.478 298 D N 3.641 124.057 120.400 0.028 0.000 2.564 298 D HA 0.142 4.781 4.640 -0.001 0.000 0.226 298 D C 1.570 177.872 176.300 0.003 0.000 1.149 298 D CA 0.387 54.440 54.000 0.088 0.000 0.994 298 D CB 0.662 41.642 40.800 0.300 0.000 1.029 298 D HN 0.657 nan 8.370 nan 0.000 0.517 299 S N 1.427 117.053 115.700 -0.123 0.000 2.393 299 S HA -0.361 4.108 4.470 -0.001 0.000 0.234 299 S C 1.999 176.612 174.600 0.021 0.000 1.064 299 S CA 1.865 60.037 58.200 -0.047 0.000 1.088 299 S CB -0.881 62.220 63.200 -0.165 0.000 0.939 299 S HN 0.435 nan 8.310 nan 0.000 0.448 300 S N 1.712 117.420 115.700 0.013 0.000 2.462 300 S HA 0.020 4.490 4.470 -0.001 0.000 0.243 300 S C 1.608 176.232 174.600 0.041 0.000 1.003 300 S CA 1.287 59.510 58.200 0.037 0.000 0.970 300 S CB -0.776 62.451 63.200 0.045 0.000 0.762 300 S HN 0.626 nan 8.310 nan 0.000 0.510 301 L N 0.693 121.939 121.223 0.039 0.000 2.590 301 L HA 0.175 4.515 4.340 -0.001 0.000 0.227 301 L C 0.730 177.605 176.870 0.007 0.000 1.099 301 L CA -0.098 54.755 54.840 0.022 0.000 0.872 301 L CB -0.425 41.642 42.059 0.013 0.000 1.088 301 L HN 0.199 nan 8.230 nan 0.000 0.479 302 T N 1.910 116.475 114.554 0.020 0.000 2.906 302 T HA 0.211 4.561 4.350 -0.001 0.000 0.320 302 T C -0.314 174.388 174.700 0.004 0.000 1.088 302 T CA 0.595 62.706 62.100 0.018 0.000 1.120 302 T CB 1.051 69.947 68.868 0.047 0.000 1.000 302 T HN 0.070 nan 8.240 nan 0.000 0.550 303 L N 2.132 123.348 121.223 -0.011 0.000 2.611 303 L HA 0.586 4.926 4.340 -0.001 0.000 0.260 303 L C -1.784 175.064 176.870 -0.037 0.000 0.924 303 L CA -0.756 54.073 54.840 -0.020 0.000 0.901 303 L CB 1.523 43.572 42.059 -0.018 0.000 1.369 303 L HN 0.426 nan 8.230 nan 0.000 0.415 304 V N 5.294 125.181 119.914 -0.044 0.000 2.487 304 V HA 0.551 4.671 4.120 -0.001 0.000 0.298 304 V C -0.172 175.893 176.094 -0.048 0.000 1.028 304 V CA -0.500 61.763 62.300 -0.063 0.000 0.860 304 V CB 1.851 33.617 31.823 -0.095 0.000 0.991 304 V HN 0.652 nan 8.190 nan 0.000 0.427 305 M N 2.896 122.469 119.600 -0.044 0.000 2.205 305 M HA 0.415 4.894 4.480 -0.001 0.000 0.344 305 M C 0.377 176.656 176.300 -0.035 0.000 1.085 305 M CA -0.136 55.145 55.300 -0.033 0.000 1.001 305 M CB 0.774 33.358 32.600 -0.026 0.000 1.626 305 M HN 0.826 nan 8.290 nan 0.000 0.442 306 D N 2.548 122.931 120.400 -0.029 0.000 2.708 306 D HA -0.187 4.453 4.640 -0.001 0.000 0.236 306 D C 1.177 177.456 176.300 -0.035 0.000 1.146 306 D CA 1.615 55.599 54.000 -0.026 0.000 0.662 306 D CB -0.445 40.343 40.800 -0.020 0.000 1.059 306 D HN 1.174 nan 8.370 nan 0.000 0.428 307 G N 0.875 109.647 108.800 -0.048 0.000 2.300 307 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.267 307 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.267 307 G C 0.732 175.583 174.900 -0.082 0.000 0.980 307 G CA 1.550 46.610 45.100 -0.066 0.000 0.635 307 G HN 0.648 nan 8.290 nan 0.000 0.552 308 D N -1.349 119.015 120.400 -0.060 0.000 2.498 308 D HA 0.270 4.910 4.640 -0.001 0.000 0.223 308 D C 0.910 177.182 176.300 -0.047 0.000 1.125 308 D CA -0.149 53.819 54.000 -0.053 0.000 0.835 308 D CB -0.194 40.592 40.800 -0.023 0.000 1.086 308 D HN 0.460 nan 8.370 nan 0.000 0.510 309 L N 2.691 123.886 121.223 -0.047 0.000 2.321 309 L HA 0.409 4.749 4.340 -0.001 0.000 0.272 309 L C -0.590 176.251 176.870 -0.050 0.000 1.050 309 L CA -1.038 53.780 54.840 -0.037 0.000 0.893 309 L CB 0.855 42.898 42.059 -0.027 0.000 1.272 309 L HN -0.015 nan 8.230 nan 0.000 0.435 310 V N 4.346 124.226 119.914 -0.058 0.000 2.743 310 V HA 0.584 4.704 4.120 -0.001 0.000 0.301 310 V C -0.562 175.510 176.094 -0.036 0.000 1.057 310 V CA -0.557 61.704 62.300 -0.065 0.000 1.006 310 V CB 1.580 33.340 31.823 -0.105 0.000 1.024 310 V HN 0.865 nan 8.190 nan 0.000 0.473 311 K N 4.478 124.858 120.400 -0.033 0.000 2.507 311 K HA 0.685 5.005 4.320 -0.001 0.000 0.252 311 K C -2.092 174.493 176.600 -0.024 0.000 0.943 311 K CA -0.610 55.660 56.287 -0.028 0.000 0.808 311 K CB 2.121 34.602 32.500 -0.033 0.000 1.142 311 K HN 0.675 nan 8.250 nan 0.000 0.426 312 V N 5.437 125.337 119.914 -0.023 0.000 2.555 312 V HA 0.494 4.614 4.120 -0.001 0.000 0.302 312 V C -0.367 175.689 176.094 -0.063 0.000 1.038 312 V CA -0.977 61.310 62.300 -0.021 0.000 0.887 312 V CB 1.761 33.591 31.823 0.011 0.000 0.991 312 V HN 0.679 nan 8.190 nan 0.000 0.434 313 I N 3.565 124.079 120.570 -0.094 0.000 2.404 313 I HA 0.826 4.995 4.170 -0.001 0.000 0.293 313 I C 0.203 176.183 176.117 -0.229 0.000 0.992 313 I CA -0.330 60.852 61.300 -0.197 0.000 1.149 313 I CB 1.554 39.406 38.000 -0.246 0.000 1.315 313 I HN 0.754 nan 8.210 nan 0.000 0.446 314 A N 5.855 128.499 122.820 -0.293 0.000 2.515 314 A HA 0.795 5.115 4.320 -0.001 0.000 0.298 314 A C -1.976 175.436 177.584 -0.287 0.000 1.059 314 A CA -0.544 51.362 52.037 -0.219 0.000 0.698 314 A CB 1.095 20.062 19.000 -0.055 0.000 1.289 314 A HN 0.631 nan 8.150 nan 0.000 0.404 315 W N 0.217 121.451 121.300 -0.110 0.000 2.578 315 W HA 0.693 5.353 4.660 -0.001 0.000 0.353 315 W C -0.568 175.962 176.519 0.018 0.000 1.088 315 W CA -0.039 57.229 57.345 -0.128 0.000 1.235 315 W CB 1.237 30.442 29.460 -0.424 0.000 1.362 315 W HN 0.718 nan 8.180 nan 0.000 0.592 316 Y N -1.085 119.332 120.300 0.196 0.000 2.519 316 Y HA 0.317 4.867 4.550 -0.001 0.000 0.336 316 Y C -0.789 175.223 175.900 0.187 0.000 1.089 316 Y CA -1.960 56.227 58.100 0.146 0.000 1.025 316 Y CB 1.005 39.530 38.460 0.109 0.000 1.318 316 Y HN 0.378 nan 8.280 nan 0.000 0.452 317 D N 4.273 124.830 120.400 0.262 0.000 2.508 317 D HA 0.077 4.717 4.640 -0.001 0.000 0.224 317 D C 0.319 176.764 176.300 0.242 0.000 1.171 317 D CA 0.598 54.727 54.000 0.217 0.000 1.006 317 D CB -0.110 40.869 40.800 0.299 0.000 1.073 317 D HN 0.774 nan 8.370 nan 0.000 0.513 318 N N 3.331 122.092 118.700 0.102 0.000 1.293 318 N HA -0.348 4.391 4.740 -0.001 0.000 0.131 318 N C 0.977 176.642 175.510 0.258 0.000 0.217 318 N CA 2.535 55.674 53.050 0.149 0.000 1.156 318 N CB -0.456 38.062 38.487 0.051 0.000 1.264 318 N HN 0.557 nan 8.380 nan 0.000 0.796 319 E N -1.082 119.269 120.200 0.252 0.000 2.389 319 E HA 0.092 4.442 4.350 -0.001 0.000 0.199 319 E C 1.701 178.488 176.600 0.312 0.000 0.978 319 E CA -0.135 56.431 56.400 0.276 0.000 0.912 319 E CB -0.110 29.733 29.700 0.237 0.000 0.907 319 E HN 0.498 nan 8.360 nan 0.000 0.494 320 W N 1.606 123.004 121.300 0.163 0.000 2.354 320 W HA -0.087 4.572 4.660 -0.001 0.000 0.315 320 W C 1.901 178.504 176.519 0.140 0.000 1.206 320 W CA 1.976 59.400 57.345 0.131 0.000 1.290 320 W CB -0.359 29.160 29.460 0.098 0.000 1.152 320 W HN 0.203 nan 8.180 nan 0.000 0.489 321 G N -0.859 108.045 108.800 0.173 0.000 2.422 321 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.218 321 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.218 321 G C 1.236 176.143 174.900 0.011 0.000 1.140 321 G CA 1.036 46.176 45.100 0.067 0.000 0.775 321 G HN 0.406 nan 8.290 nan 0.000 0.545 322 Y N 2.201 122.496 120.300 -0.007 0.000 2.114 322 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 322 Y C 3.067 178.921 175.900 -0.076 0.000 1.143 322 Y CA 1.885 59.976 58.100 -0.015 0.000 1.135 322 Y CB -0.386 38.097 38.460 0.039 0.000 0.980 322 Y HN 0.211 nan 8.280 nan 0.000 0.499 323 S N 0.010 115.657 115.700 -0.088 0.000 2.400 323 S HA -0.277 4.192 4.470 -0.001 0.000 0.232 323 S C 1.838 176.218 174.600 -0.367 0.000 1.025 323 S CA 1.469 59.542 58.200 -0.212 0.000 0.993 323 S CB -0.376 62.702 63.200 -0.204 0.000 0.808 323 S HN 0.473 nan 8.310 nan 0.000 0.478 324 Q N 1.098 120.624 119.800 -0.457 0.000 2.119 324 Q HA 0.042 4.382 4.340 -0.001 0.000 0.201 324 Q C 2.130 177.967 176.000 -0.271 0.000 0.972 324 Q CA 1.244 56.801 55.803 -0.410 0.000 0.847 324 Q CB -0.050 28.465 28.738 -0.372 0.000 0.903 324 Q HN 0.186 nan 8.270 nan 0.000 0.433 325 R N -0.771 119.573 120.500 -0.260 0.000 2.090 325 R HA 0.011 4.351 4.340 -0.001 0.000 0.228 325 R C 2.199 178.343 176.300 -0.260 0.000 1.110 325 R CA 0.886 56.846 56.100 -0.233 0.000 0.973 325 R CB -0.957 29.204 30.300 -0.230 0.000 0.869 325 R HN 0.202 nan 8.270 nan 0.000 0.440 326 V N 0.771 120.483 119.914 -0.336 0.000 2.407 326 V HA -0.175 3.945 4.120 -0.001 0.000 0.248 326 V C 2.449 178.546 176.094 0.003 0.000 1.055 326 V CA 1.391 63.573 62.300 -0.197 0.000 1.049 326 V CB -0.365 31.375 31.823 -0.138 0.000 0.662 326 V HN 0.014 nan 8.190 nan 0.000 0.455 327 V N -0.125 119.733 119.914 -0.094 0.000 2.548 327 V HA -0.195 3.925 4.120 -0.001 0.000 0.249 327 V C 2.213 178.236 176.094 -0.117 0.000 1.055 327 V CA 1.829 64.022 62.300 -0.179 0.000 1.065 327 V CB -0.599 30.981 31.823 -0.405 0.000 0.681 327 V HN 0.572 nan 8.190 nan 0.000 0.462 328 D N -0.006 120.313 120.400 -0.134 0.000 2.117 328 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 328 D C 2.015 178.230 176.300 -0.142 0.000 0.982 328 D CA 1.114 55.041 54.000 -0.122 0.000 0.828 328 D CB -0.109 40.621 40.800 -0.117 0.000 0.967 328 D HN 0.340 nan 8.370 nan 0.000 0.464 329 L N 1.271 122.399 121.223 -0.159 0.000 2.017 329 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 329 L C 2.183 178.911 176.870 -0.238 0.000 1.073 329 L CA 1.781 56.485 54.840 -0.226 0.000 0.745 329 L CB -0.921 41.023 42.059 -0.192 0.000 0.894 329 L HN -0.051 nan 8.230 nan 0.000 0.432 330 A N -1.040 121.705 122.820 -0.125 0.000 1.972 330 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 330 A C 2.241 179.768 177.584 -0.095 0.000 1.169 330 A CA 1.750 53.736 52.037 -0.085 0.000 0.635 330 A CB -0.618 18.413 19.000 0.053 0.000 0.810 330 A HN 0.531 nan 8.150 nan 0.000 0.446 331 E N -0.232 119.914 120.200 -0.090 0.000 2.107 331 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 331 E C 1.856 178.389 176.600 -0.112 0.000 0.982 331 E CA 0.678 57.033 56.400 -0.074 0.000 0.809 331 E CB -0.278 29.386 29.700 -0.060 0.000 0.756 331 E HN 0.560 nan 8.360 nan 0.000 0.459 332 L N -0.348 120.760 121.223 -0.192 0.000 2.017 332 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 332 L C 2.197 178.889 176.870 -0.297 0.000 1.073 332 L CA 1.430 56.111 54.840 -0.265 0.000 0.745 332 L CB -0.509 41.292 42.059 -0.429 0.000 0.894 332 L HN 0.269 nan 8.230 nan 0.000 0.432 333 A N 0.014 122.613 122.820 -0.368 0.000 1.849 333 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 333 A C 2.475 180.063 177.584 0.006 0.000 1.202 333 A CA 2.222 54.153 52.037 -0.176 0.000 0.629 333 A CB -1.172 17.752 19.000 -0.126 0.000 0.834 333 A HN 0.558 nan 8.150 nan 0.000 0.447 334 A N -0.502 122.301 122.820 -0.029 0.000 1.881 334 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 334 A C 2.269 179.856 177.584 0.005 0.000 1.215 334 A CA 2.212 54.246 52.037 -0.004 0.000 0.648 334 A CB -0.694 18.297 19.000 -0.016 0.000 0.832 334 A HN 0.573 nan 8.150 nan 0.000 0.455 335 R N -0.948 119.546 120.500 -0.009 0.000 2.091 335 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 335 R C 1.282 177.597 176.300 0.025 0.000 1.136 335 R CA 1.521 57.621 56.100 0.000 0.000 0.959 335 R CB -0.150 30.143 30.300 -0.012 0.000 0.856 335 R HN 0.312 nan 8.270 nan 0.000 0.437 336 K N 0.251 120.695 120.400 0.073 0.000 2.404 336 K HA 0.115 4.435 4.320 -0.001 0.000 0.194 336 K C 0.520 177.179 176.600 0.098 0.000 1.023 336 K CA 0.017 56.384 56.287 0.134 0.000 1.094 336 K CB 0.536 33.219 32.500 0.304 0.000 0.841 336 K HN -0.057 nan 8.250 nan 0.000 0.523 337 S N 0.585 116.315 115.700 0.052 0.000 2.568 337 S HA 0.261 4.730 4.470 -0.001 0.000 0.282 337 S C 0.778 175.140 174.600 -0.396 0.000 1.338 337 S CA -0.259 57.848 58.200 -0.155 0.000 1.045 337 S CB 0.411 63.609 63.200 -0.003 0.000 0.873 337 S HN 0.399 nan 8.310 nan 0.000 0.516 338 G N 0.000 108.306 108.800 -0.823 0.000 5.446 338 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 338 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 338 G CA 0.000 44.836 45.100 -0.439 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925