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 3p8z_1_C DATA FIRST_RESID 7 DATA SEQUENCE ETLGEKWKKK LNQLSRKEFD LYKKSGITEV DRTEAKEGLK RGETTHHAVS DATA SEQUENCE RGSAKLQWFV ERNMVIPEGR VIDLGCGRGG WSYYCAGLKK VTEVRGYTKG DATA SEQUENCE GPGHEEPVPM STYGWNIVKL MSGKDVFYLP PEKCDTLLCD IGESSPSPTV DATA SEQUENCE EESRTIRVLK MVEPWLKNNQ FCIKVLNPYM PTVIEHLERL QRKHGGMLVR DATA SEQUENCE NPLSRNSTHE MYWISNGTGN IVSSVNMVSR LLLNRFTMTH RRPTIEKDVD DATA SEQUENCE LGAGTR 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.634 176.600 0.057 0.000 1.382 7 E CA 0.000 56.431 56.400 0.051 0.000 0.976 7 E CB 0.000 29.729 29.700 0.049 0.000 0.812 8 T N 0.873 115.473 114.554 0.078 0.000 2.882 8 T HA 0.221 4.567 4.350 -0.006 0.000 0.287 8 T C 1.168 175.900 174.700 0.053 0.000 1.014 8 T CA -0.815 61.331 62.100 0.077 0.000 1.049 8 T CB 0.912 69.855 68.868 0.126 0.000 1.001 8 T HN 0.434 nan 8.240 nan 0.000 0.525 9 L N 2.358 123.609 121.223 0.046 0.000 2.079 9 L HA 0.111 4.448 4.340 -0.006 0.000 0.210 9 L C 2.576 179.454 176.870 0.013 0.000 1.081 9 L CA 2.205 57.074 54.840 0.048 0.000 0.752 9 L CB -1.662 40.433 42.059 0.060 0.000 0.896 9 L HN 1.046 nan 8.230 nan 0.000 0.433 10 G N -1.383 107.335 108.800 -0.137 0.000 2.418 10 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.217 10 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.217 10 G C 1.497 176.017 174.900 -0.634 0.000 1.158 10 G CA 0.692 45.389 45.100 -0.672 0.000 0.771 10 G HN 0.468 nan 8.290 nan 0.000 0.545 11 E N 0.307 120.381 120.200 -0.210 0.000 2.110 11 E HA -0.101 4.246 4.350 -0.006 0.000 0.193 11 E C 2.519 179.147 176.600 0.047 0.000 0.988 11 E CA 0.985 57.420 56.400 0.058 0.000 0.804 11 E CB -0.028 29.763 29.700 0.152 0.000 0.745 11 E HN 0.411 nan 8.360 nan 0.000 0.458 12 K N -0.207 120.223 120.400 0.050 0.000 2.097 12 K HA -0.161 4.155 4.320 -0.006 0.000 0.205 12 K C 1.811 178.470 176.600 0.098 0.000 1.050 12 K CA 1.212 57.535 56.287 0.059 0.000 0.938 12 K CB -0.216 32.322 32.500 0.064 0.000 0.718 12 K HN 0.247 nan 8.250 nan 0.000 0.442 13 W N 2.873 124.172 121.300 -0.002 0.000 2.358 13 W HA -0.213 4.441 4.660 -0.011 0.000 0.303 13 W C 2.014 178.613 176.519 0.132 0.000 1.208 13 W CA 1.517 58.940 57.345 0.130 0.000 1.274 13 W CB -0.031 29.488 29.460 0.099 0.000 1.138 13 W HN -0.144 nan 8.180 nan 0.000 0.515 14 K N 1.089 121.437 120.400 -0.086 0.000 2.057 14 K HA -0.172 4.144 4.320 -0.006 0.000 0.207 14 K C 2.002 178.453 176.600 -0.249 0.000 1.049 14 K CA 2.118 58.217 56.287 -0.314 0.000 0.931 14 K CB -0.467 32.095 32.500 0.104 0.000 0.714 14 K HN 0.124 nan 8.250 nan 0.000 0.440 15 K N 0.398 120.721 120.400 -0.129 0.000 2.063 15 K HA -0.155 4.161 4.320 -0.006 0.000 0.208 15 K C 2.129 178.604 176.600 -0.207 0.000 1.048 15 K CA 1.833 58.046 56.287 -0.124 0.000 0.928 15 K CB -0.136 32.320 32.500 -0.074 0.000 0.713 15 K HN 0.142 nan 8.250 nan 0.000 0.442 16 K N 0.709 120.935 120.400 -0.290 0.000 2.057 16 K HA -0.142 4.174 4.320 -0.006 0.000 0.207 16 K C 2.142 178.430 176.600 -0.521 0.000 1.049 16 K CA 0.929 56.920 56.287 -0.493 0.000 0.931 16 K CB -0.234 31.806 32.500 -0.766 0.000 0.714 16 K HN -0.001 nan 8.250 nan 0.000 0.440 17 L N 2.107 123.076 121.223 -0.423 0.000 2.042 17 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 17 L C 1.509 178.320 176.870 -0.098 0.000 1.076 17 L CA 1.780 56.481 54.840 -0.232 0.000 0.749 17 L CB -0.515 41.257 42.059 -0.480 0.000 0.893 17 L HN 0.158 nan 8.230 nan 0.000 0.432 18 N N -0.232 118.380 118.700 -0.147 0.000 2.453 18 N HA -0.169 4.568 4.740 -0.006 0.000 0.183 18 N C 1.466 176.927 175.510 -0.082 0.000 1.041 18 N CA 1.221 54.220 53.050 -0.085 0.000 0.900 18 N CB -0.149 38.289 38.487 -0.081 0.000 0.961 18 N HN 0.727 nan 8.380 nan 0.000 0.443 19 Q N -0.278 119.451 119.800 -0.119 0.000 2.282 19 Q HA 0.132 4.468 4.340 -0.006 0.000 0.206 19 Q C 0.052 175.997 176.000 -0.092 0.000 0.878 19 Q CA -0.092 55.647 55.803 -0.108 0.000 0.944 19 Q CB 0.152 28.811 28.738 -0.132 0.000 1.100 19 Q HN 0.231 nan 8.270 nan 0.000 0.509 20 L N 3.240 124.426 121.223 -0.062 0.000 2.416 20 L HA 0.144 4.480 4.340 -0.006 0.000 0.272 20 L C 0.647 177.542 176.870 0.041 0.000 1.161 20 L CA -0.382 54.461 54.840 0.005 0.000 0.845 20 L CB 1.002 43.129 42.059 0.112 0.000 1.119 20 L HN 0.246 nan 8.230 nan 0.000 0.464 21 S N 2.738 118.460 115.700 0.036 0.000 2.589 21 S HA 0.147 4.613 4.470 -0.006 0.000 0.265 21 S C 1.108 175.758 174.600 0.084 0.000 1.342 21 S CA -0.536 57.684 58.200 0.034 0.000 1.005 21 S CB 0.930 64.142 63.200 0.020 0.000 0.909 21 S HN 0.611 nan 8.310 nan 0.000 0.555 22 R N 0.738 121.262 120.500 0.040 0.000 2.103 22 R HA -0.158 4.178 4.340 -0.006 0.000 0.242 22 R C 2.398 178.781 176.300 0.138 0.000 1.142 22 R CA 2.015 58.149 56.100 0.057 0.000 0.960 22 R CB -0.354 29.950 30.300 0.007 0.000 0.858 22 R HN 0.795 nan 8.270 nan 0.000 0.439 23 K N 0.823 121.280 120.400 0.094 0.000 2.031 23 K HA -0.160 4.156 4.320 -0.006 0.000 0.205 23 K C 1.708 178.373 176.600 0.109 0.000 1.049 23 K CA 1.543 57.881 56.287 0.085 0.000 0.939 23 K CB 0.126 32.652 32.500 0.043 0.000 0.717 23 K HN 0.179 nan 8.250 nan 0.000 0.438 24 E N -0.159 120.111 120.200 0.117 0.000 2.077 24 E HA -0.194 4.152 4.350 -0.006 0.000 0.193 24 E C 1.811 178.542 176.600 0.219 0.000 0.989 24 E CA 1.280 57.758 56.400 0.129 0.000 0.800 24 E CB -0.212 29.545 29.700 0.095 0.000 0.746 24 E HN 0.279 nan 8.360 nan 0.000 0.452 25 F N 2.325 122.344 119.950 0.114 0.000 2.091 25 F HA -0.272 4.250 4.527 -0.008 0.000 0.299 25 F C 1.768 177.671 175.800 0.173 0.000 1.103 25 F CA 1.761 59.864 58.000 0.172 0.000 1.228 25 F CB 0.018 39.083 39.000 0.109 0.000 0.984 25 F HN -0.073 nan 8.300 nan 0.000 0.477 26 D N 0.325 120.928 120.400 0.339 0.000 2.178 26 D HA -0.145 4.491 4.640 -0.006 0.000 0.201 26 D C 2.352 178.703 176.300 0.084 0.000 0.980 26 D CA 1.296 55.416 54.000 0.199 0.000 0.842 26 D CB -0.307 40.597 40.800 0.174 0.000 0.948 26 D HN 0.350 nan 8.370 nan 0.000 0.472 27 L N -0.689 120.577 121.223 0.072 0.000 2.068 27 L HA -0.107 4.229 4.340 -0.006 0.000 0.204 27 L C 2.425 179.379 176.870 0.141 0.000 1.076 27 L CA 0.682 55.531 54.840 0.014 0.000 0.753 27 L CB -0.577 41.405 42.059 -0.128 0.000 0.910 27 L HN 0.025 nan 8.230 nan 0.000 0.439 28 Y N 1.388 121.697 120.300 0.017 0.000 2.114 28 Y HA -0.358 4.187 4.550 -0.007 0.000 0.282 28 Y C 2.589 178.438 175.900 -0.084 0.000 1.165 28 Y CA 1.788 59.888 58.100 -0.000 0.000 1.148 28 Y CB -0.061 38.398 38.460 -0.002 0.000 0.972 28 Y HN -0.019 nan 8.280 nan 0.000 0.504 29 K N -0.163 120.024 120.400 -0.354 0.000 2.144 29 K HA -0.220 4.096 4.320 -0.006 0.000 0.209 29 K C 1.571 177.974 176.600 -0.328 0.000 1.047 29 K CA 1.909 57.935 56.287 -0.436 0.000 0.927 29 K CB -0.063 32.273 32.500 -0.274 0.000 0.716 29 K HN 0.244 nan 8.250 nan 0.000 0.454 30 K N -0.062 120.228 120.400 -0.183 0.000 2.355 30 K HA 0.088 4.405 4.320 -0.006 0.000 0.198 30 K C 0.400 176.886 176.600 -0.190 0.000 1.039 30 K CA 0.048 56.255 56.287 -0.133 0.000 1.075 30 K CB 0.977 33.464 32.500 -0.023 0.000 0.870 30 K HN -0.096 nan 8.250 nan 0.000 0.540 31 S N 0.685 116.256 115.700 -0.215 0.000 2.481 31 S HA 0.283 4.749 4.470 -0.006 0.000 0.282 31 S C 1.146 175.574 174.600 -0.287 0.000 1.243 31 S CA 0.933 58.940 58.200 -0.321 0.000 1.078 31 S CB -0.241 62.887 63.200 -0.120 0.000 0.916 31 S HN 0.639 nan 8.310 nan 0.000 0.495 32 G N 3.973 112.603 108.800 -0.282 0.000 2.184 32 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.264 32 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.264 32 G C 0.276 175.065 174.900 -0.185 0.000 0.975 32 G CA 0.456 45.435 45.100 -0.202 0.000 0.642 32 G HN 1.128 nan 8.290 nan 0.000 0.536 33 I N -1.564 118.887 120.570 -0.199 0.000 3.276 33 I HA 0.781 4.948 4.170 -0.006 0.000 0.306 33 I C 0.358 176.380 176.117 -0.158 0.000 1.060 33 I CA -0.542 60.644 61.300 -0.189 0.000 1.133 33 I CB 1.068 38.950 38.000 -0.197 0.000 1.473 33 I HN -0.011 nan 8.210 nan 0.000 0.649 34 T N 1.810 116.264 114.554 -0.167 0.000 2.859 34 T HA 0.430 4.776 4.350 -0.006 0.000 0.281 34 T C -0.697 173.928 174.700 -0.126 0.000 1.005 34 T CA -0.396 61.622 62.100 -0.136 0.000 1.025 34 T CB 1.176 69.955 68.868 -0.149 0.000 0.977 34 T HN 0.725 nan 8.240 nan 0.000 0.458 35 E N 1.654 121.802 120.200 -0.087 0.000 2.321 35 E HA 0.500 4.846 4.350 -0.006 0.000 0.278 35 E C -0.825 175.749 176.600 -0.044 0.000 0.902 35 E CA -0.892 55.468 56.400 -0.067 0.000 0.758 35 E CB 1.633 31.300 29.700 -0.056 0.000 1.213 35 E HN 0.509 nan 8.360 nan 0.000 0.426 36 V N 0.915 120.809 119.914 -0.033 0.000 2.834 36 V HA 0.370 4.486 4.120 -0.006 0.000 0.301 36 V C 0.168 176.259 176.094 -0.005 0.000 1.066 36 V CA -0.645 61.647 62.300 -0.014 0.000 1.052 36 V CB 1.435 33.255 31.823 -0.004 0.000 1.021 36 V HN 0.729 nan 8.190 nan 0.000 0.480 37 D N 2.821 123.223 120.400 0.002 0.000 2.352 37 D HA 0.217 4.854 4.640 -0.006 0.000 0.245 37 D C 0.862 177.170 176.300 0.014 0.000 1.224 37 D CA -0.211 53.792 54.000 0.006 0.000 0.879 37 D CB 0.804 41.608 40.800 0.006 0.000 1.057 37 D HN 0.520 nan 8.370 nan 0.000 0.491 38 R N 2.592 123.098 120.500 0.010 0.000 2.317 38 R HA 0.050 4.386 4.340 -0.006 0.000 0.208 38 R C 1.392 177.691 176.300 -0.001 0.000 0.914 38 R CA 0.040 56.147 56.100 0.011 0.000 1.060 38 R CB -0.199 30.107 30.300 0.010 0.000 1.015 38 R HN 0.454 nan 8.270 nan 0.000 0.498 39 T N 1.416 115.970 114.554 0.000 0.000 2.570 39 T HA -0.201 4.145 4.350 -0.006 0.000 0.266 39 T C 1.578 176.267 174.700 -0.019 0.000 1.071 39 T CA 1.609 63.704 62.100 -0.007 0.000 1.172 39 T CB -0.012 68.855 68.868 -0.001 0.000 0.864 39 T HN 0.384 nan 8.240 nan 0.000 0.421 40 E N 0.729 120.929 120.200 -0.001 0.000 2.077 40 E HA -0.078 4.268 4.350 -0.006 0.000 0.193 40 E C 2.591 179.141 176.600 -0.083 0.000 0.989 40 E CA 0.942 57.345 56.400 0.005 0.000 0.800 40 E CB -0.255 29.484 29.700 0.065 0.000 0.746 40 E HN 0.479 nan 8.360 nan 0.000 0.452 41 A N 1.597 124.379 122.820 -0.064 0.000 1.883 41 A HA -0.251 4.065 4.320 -0.006 0.000 0.217 41 A C 1.965 179.374 177.584 -0.292 0.000 1.186 41 A CA 1.718 53.625 52.037 -0.217 0.000 0.624 41 A CB -0.334 18.668 19.000 0.004 0.000 0.822 41 A HN 0.057 nan 8.150 nan 0.000 0.444 42 K N -0.743 119.574 120.400 -0.139 0.000 2.057 42 K HA -0.164 4.153 4.320 -0.006 0.000 0.207 42 K C 2.128 178.653 176.600 -0.125 0.000 1.049 42 K CA 1.470 57.694 56.287 -0.105 0.000 0.931 42 K CB -0.103 32.366 32.500 -0.052 0.000 0.714 42 K HN 0.512 nan 8.250 nan 0.000 0.440 43 E N 0.646 120.771 120.200 -0.126 0.000 2.058 43 E HA -0.148 4.199 4.350 -0.006 0.000 0.194 43 E C 1.993 178.506 176.600 -0.146 0.000 0.997 43 E CA 1.886 58.224 56.400 -0.104 0.000 0.801 43 E CB -0.622 29.036 29.700 -0.070 0.000 0.746 43 E HN 0.294 nan 8.360 nan 0.000 0.450 44 G N 0.679 109.303 108.800 -0.293 0.000 2.446 44 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.217 44 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.217 44 G C 1.636 176.404 174.900 -0.220 0.000 1.168 44 G CA 1.049 45.944 45.100 -0.342 0.000 0.771 44 G HN 0.322 nan 8.290 nan 0.000 0.551 45 L N 0.095 121.159 121.223 -0.264 0.000 2.141 45 L HA -0.007 4.329 4.340 -0.006 0.000 0.209 45 L C 2.767 179.597 176.870 -0.067 0.000 1.094 45 L CA 1.283 56.054 54.840 -0.113 0.000 0.763 45 L CB -0.272 41.732 42.059 -0.093 0.000 0.908 45 L HN 0.240 nan 8.230 nan 0.000 0.437 46 K N 0.640 120.996 120.400 -0.075 0.000 2.057 46 K HA -0.161 4.156 4.320 -0.006 0.000 0.207 46 K C 2.030 178.610 176.600 -0.033 0.000 1.049 46 K CA 1.359 57.619 56.287 -0.045 0.000 0.931 46 K CB 0.053 32.526 32.500 -0.045 0.000 0.714 46 K HN 0.183 nan 8.250 nan 0.000 0.440 47 R N -0.867 119.612 120.500 -0.036 0.000 2.313 47 R HA 0.050 4.386 4.340 -0.006 0.000 0.199 47 R C 0.684 176.977 176.300 -0.010 0.000 0.958 47 R CA 0.558 56.647 56.100 -0.017 0.000 1.047 47 R CB 0.335 30.630 30.300 -0.009 0.000 0.955 47 R HN 0.539 nan 8.270 nan 0.000 0.481 48 G N 1.539 110.330 108.800 -0.015 0.000 2.143 48 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.248 48 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.248 48 G C -0.318 174.581 174.900 -0.002 0.000 0.991 48 G CA -0.116 44.977 45.100 -0.012 0.000 0.689 48 G HN 0.411 nan 8.290 nan 0.000 0.522 49 E N 0.245 120.463 120.200 0.030 0.000 2.384 49 E HA 0.379 4.725 4.350 -0.006 0.000 0.266 49 E C 1.440 178.083 176.600 0.071 0.000 1.012 49 E CA 0.678 57.127 56.400 0.081 0.000 0.901 49 E CB 0.485 30.306 29.700 0.203 0.000 0.967 49 E HN 0.448 nan 8.360 nan 0.000 0.435 50 T N -1.914 112.639 114.554 -0.001 0.000 3.040 50 T HA 0.058 4.404 4.350 -0.006 0.000 0.266 50 T C 0.493 175.110 174.700 -0.139 0.000 1.005 50 T CA -0.350 61.693 62.100 -0.094 0.000 0.906 50 T CB 0.170 68.933 68.868 -0.175 0.000 1.082 50 T HN 0.470 nan 8.240 nan 0.000 0.531 51 T N -0.828 113.667 114.554 -0.098 0.000 2.932 51 T HA 0.515 4.861 4.350 -0.006 0.000 0.289 51 T C 0.344 174.894 174.700 -0.251 0.000 1.039 51 T CA -0.407 61.569 62.100 -0.206 0.000 1.024 51 T CB 1.546 70.288 68.868 -0.210 0.000 1.090 51 T HN 0.262 nan 8.240 nan 0.000 0.496 52 H N -0.982 117.969 119.070 -0.199 0.000 5.017 52 H HA -0.189 4.364 4.556 -0.006 0.000 0.071 52 H C 0.244 175.449 175.328 -0.206 0.000 0.562 52 H CA 2.207 58.111 56.048 -0.239 0.000 1.051 52 H CB -1.846 27.712 29.762 -0.342 0.000 0.480 52 H HN 0.815 nan 8.280 nan 0.000 0.749 53 H N 1.446 120.571 119.070 0.092 0.000 2.732 53 H HA 0.527 5.079 4.556 -0.006 0.000 0.351 53 H C 0.854 176.199 175.328 0.029 0.000 1.090 53 H CA 0.600 56.680 56.048 0.054 0.000 1.431 53 H CB 0.565 30.344 29.762 0.028 0.000 1.447 53 H HN 0.496 nan 8.280 nan 0.000 0.582 54 A N 2.416 125.349 122.820 0.187 0.000 2.354 54 A HA 0.239 4.555 4.320 -0.006 0.000 0.269 54 A C 1.551 179.215 177.584 0.133 0.000 1.109 54 A CA -0.264 51.866 52.037 0.155 0.000 0.800 54 A CB 0.242 19.335 19.000 0.155 0.000 1.045 54 A HN 0.671 nan 8.150 nan 0.000 0.489 55 V N 0.613 120.608 119.914 0.136 0.000 2.970 55 V HA 0.139 4.256 4.120 -0.006 0.000 0.260 55 V C 0.767 176.923 176.094 0.104 0.000 1.100 55 V CA 1.633 64.002 62.300 0.115 0.000 1.122 55 V CB -1.694 30.226 31.823 0.162 0.000 0.721 55 V HN 1.365 nan 8.190 nan 0.000 0.483 56 S N -1.318 114.454 115.700 0.119 0.000 2.643 56 S HA 0.500 4.967 4.470 -0.006 0.000 0.270 56 S C 0.183 174.842 174.600 0.098 0.000 1.166 56 S CA -0.746 57.511 58.200 0.095 0.000 0.815 56 S CB 1.496 64.753 63.200 0.094 0.000 1.139 56 S HN 0.153 nan 8.310 nan 0.000 0.472 57 R N 0.033 120.579 120.500 0.076 0.000 2.328 57 R HA 0.061 4.398 4.340 -0.006 0.000 0.207 57 R C 2.126 178.485 176.300 0.099 0.000 1.056 57 R CA 1.048 57.187 56.100 0.065 0.000 1.016 57 R CB -0.826 29.499 30.300 0.042 0.000 0.872 57 R HN 0.820 nan 8.270 nan 0.000 0.471 58 G N 0.161 109.058 108.800 0.161 0.000 2.422 58 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.218 58 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.218 58 G C 1.394 176.497 174.900 0.337 0.000 1.146 58 G CA 0.684 45.977 45.100 0.321 0.000 0.769 58 G HN 0.219 nan 8.290 nan 0.000 0.547 59 S N 1.195 117.025 115.700 0.217 0.000 2.353 59 S HA -0.073 4.393 4.470 -0.006 0.000 0.222 59 S C 2.824 177.310 174.600 -0.190 0.000 1.035 59 S CA 1.336 59.583 58.200 0.078 0.000 1.025 59 S CB -0.525 62.780 63.200 0.175 0.000 0.902 59 S HN 0.593 nan 8.310 nan 0.000 0.440 60 A N 1.446 124.213 122.820 -0.089 0.000 1.940 60 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 60 A C 2.039 179.507 177.584 -0.193 0.000 1.176 60 A CA 1.931 53.885 52.037 -0.138 0.000 0.631 60 A CB -0.521 18.445 19.000 -0.057 0.000 0.814 60 A HN 0.477 nan 8.150 nan 0.000 0.446 61 K N -0.916 119.400 120.400 -0.142 0.000 2.026 61 K HA -0.126 4.191 4.320 -0.006 0.000 0.208 61 K C 1.899 178.254 176.600 -0.407 0.000 1.048 61 K CA 1.503 57.657 56.287 -0.220 0.000 0.929 61 K CB -0.287 32.194 32.500 -0.032 0.000 0.713 61 K HN 0.331 nan 8.250 nan 0.000 0.439 62 L N 1.788 122.749 121.223 -0.437 0.000 2.046 62 L HA -0.179 4.157 4.340 -0.006 0.000 0.208 62 L C 2.408 178.962 176.870 -0.526 0.000 1.077 62 L CA 1.747 56.198 54.840 -0.649 0.000 0.747 62 L CB -0.695 40.735 42.059 -1.049 0.000 0.896 62 L HN 0.330 nan 8.230 nan 0.000 0.432 63 Q N -1.649 117.702 119.800 -0.748 0.000 2.152 63 Q HA -0.309 4.028 4.340 -0.006 0.000 0.206 63 Q C 2.155 178.011 176.000 -0.241 0.000 0.985 63 Q CA 2.345 57.767 55.803 -0.635 0.000 0.863 63 Q CB -0.569 27.803 28.738 -0.610 0.000 0.904 63 Q HN 0.657 nan 8.270 nan 0.000 0.422 64 W N 0.153 121.203 121.300 -0.417 0.000 2.318 64 W HA -0.234 4.422 4.660 -0.007 0.000 0.313 64 W C 1.520 177.882 176.519 -0.262 0.000 1.221 64 W CA 2.066 59.193 57.345 -0.363 0.000 1.266 64 W CB -0.501 28.663 29.460 -0.494 0.000 1.150 64 W HN 0.197 nan 8.180 nan 0.000 0.496 65 F N -0.893 119.077 119.950 0.033 0.000 2.113 65 F HA -0.256 4.267 4.527 -0.006 0.000 0.297 65 F C 2.254 177.930 175.800 -0.207 0.000 1.103 65 F CA 1.250 59.188 58.000 -0.104 0.000 1.248 65 F CB -1.094 37.840 39.000 -0.109 0.000 0.999 65 F HN -0.344 nan 8.300 nan 0.000 0.475 66 V N 0.934 120.865 119.914 0.030 0.000 2.407 66 V HA -0.271 3.845 4.120 -0.006 0.000 0.248 66 V C 2.174 178.243 176.094 -0.042 0.000 1.055 66 V CA 2.193 64.503 62.300 0.016 0.000 1.049 66 V CB -0.875 31.036 31.823 0.146 0.000 0.662 66 V HN 0.461 nan 8.190 nan 0.000 0.455 67 E N 0.581 120.723 120.200 -0.097 0.000 2.478 67 E HA -0.168 4.178 4.350 -0.006 0.000 0.198 67 E C 1.764 178.241 176.600 -0.204 0.000 1.046 67 E CA 0.724 57.045 56.400 -0.130 0.000 0.870 67 E CB -0.152 29.467 29.700 -0.135 0.000 0.818 67 E HN 0.541 nan 8.360 nan 0.000 0.527 68 R N 0.196 120.537 120.500 -0.264 0.000 2.468 68 R HA 0.152 4.489 4.340 -0.006 0.000 0.280 68 R C -0.107 176.095 176.300 -0.163 0.000 0.963 68 R CA 0.030 55.968 56.100 -0.271 0.000 1.083 68 R CB 0.113 30.137 30.300 -0.459 0.000 1.200 68 R HN 0.053 nan 8.270 nan 0.000 0.541 69 N N 0.005 118.633 118.700 -0.119 0.000 2.708 69 N HA -0.217 4.519 4.740 -0.006 0.000 0.251 69 N C 0.468 175.918 175.510 -0.100 0.000 1.123 69 N CA 0.924 53.917 53.050 -0.094 0.000 0.739 69 N CB -0.768 37.667 38.487 -0.086 0.000 1.113 69 N HN 0.290 nan 8.380 nan 0.000 0.561 70 M N -1.597 117.947 119.600 -0.093 0.000 2.175 70 M HA 0.008 4.484 4.480 -0.006 0.000 0.264 70 M C 0.743 176.931 176.300 -0.186 0.000 1.063 70 M CA 1.077 56.311 55.300 -0.110 0.000 1.119 70 M CB 0.272 32.843 32.600 -0.048 0.000 1.377 70 M HN 0.117 nan 8.290 nan 0.000 0.415 71 V N 0.558 120.377 119.914 -0.159 0.000 2.841 71 V HA 0.451 4.567 4.120 -0.006 0.000 0.310 71 V C -1.578 174.446 176.094 -0.116 0.000 1.090 71 V CA -0.752 61.436 62.300 -0.186 0.000 0.930 71 V CB 2.315 34.009 31.823 -0.215 0.000 1.014 71 V HN 0.114 nan 8.190 nan 0.000 0.425 72 I N 7.437 127.939 120.570 -0.115 0.000 2.555 72 I HA 0.374 4.540 4.170 -0.006 0.000 0.275 72 I C -2.475 173.602 176.117 -0.067 0.000 1.082 72 I CA -1.776 59.477 61.300 -0.079 0.000 1.167 72 I CB 1.540 39.494 38.000 -0.077 0.000 1.312 72 I HN 0.445 nan 8.210 nan 0.000 0.493 73 P HA 0.056 nan 4.420 nan 0.000 0.264 73 P C -0.775 176.497 177.300 -0.047 0.000 1.193 73 P CA 0.272 63.344 63.100 -0.046 0.000 0.763 73 P CB 0.449 32.124 31.700 -0.042 0.000 0.810 74 E N 1.667 121.845 120.200 -0.036 0.000 2.390 74 E HA 0.528 4.874 4.350 -0.006 0.000 0.280 74 E C 0.179 176.766 176.600 -0.022 0.000 0.992 74 E CA -0.939 55.441 56.400 -0.033 0.000 0.790 74 E CB 0.802 30.483 29.700 -0.031 0.000 1.248 74 E HN 0.501 nan 8.360 nan 0.000 0.447 75 G N 2.321 111.106 108.800 -0.024 0.000 2.651 75 G HA2 -0.397 3.560 3.960 -0.006 0.000 0.315 75 G HA3 -0.397 3.560 3.960 -0.006 0.000 0.315 75 G C -0.118 174.776 174.900 -0.011 0.000 1.258 75 G CA 0.584 45.675 45.100 -0.016 0.000 1.002 75 G HN 0.775 nan 8.290 nan 0.000 0.551 76 R N -0.005 120.500 120.500 0.007 0.000 2.248 76 R HA 0.486 4.823 4.340 -0.006 0.000 0.328 76 R C -0.439 175.880 176.300 0.032 0.000 1.067 76 R CA -0.380 55.733 56.100 0.021 0.000 0.924 76 R CB 0.432 30.757 30.300 0.042 0.000 1.013 76 R HN 0.387 nan 8.270 nan 0.000 0.454 77 V N 6.764 126.689 119.914 0.019 0.000 2.398 77 V HA 0.347 4.464 4.120 -0.006 0.000 0.286 77 V C 0.092 176.206 176.094 0.032 0.000 1.026 77 V CA -0.766 61.547 62.300 0.023 0.000 0.868 77 V CB 1.615 33.443 31.823 0.009 0.000 0.982 77 V HN 0.644 nan 8.190 nan 0.000 0.443 78 I N 3.813 124.402 120.570 0.031 0.000 2.354 78 I HA 0.393 4.559 4.170 -0.006 0.000 0.292 78 I C -0.385 175.719 176.117 -0.022 0.000 0.989 78 I CA -0.300 61.008 61.300 0.013 0.000 1.188 78 I CB 1.644 39.605 38.000 -0.065 0.000 1.342 78 I HN 0.609 nan 8.210 nan 0.000 0.457 79 D N 7.653 128.061 120.400 0.014 0.000 2.477 79 D HA 0.341 4.978 4.640 -0.006 0.000 0.239 79 D C -0.557 175.739 176.300 -0.007 0.000 1.102 79 D CA -0.313 53.709 54.000 0.037 0.000 0.901 79 D CB 0.476 41.319 40.800 0.071 0.000 1.026 79 D HN 0.304 nan 8.370 nan 0.000 0.515 80 L N 2.876 124.039 121.223 -0.101 0.000 2.313 80 L HA 0.460 4.796 4.340 -0.006 0.000 0.282 80 L C 1.384 178.162 176.870 -0.153 0.000 1.092 80 L CA -0.456 54.285 54.840 -0.165 0.000 0.831 80 L CB 1.091 42.941 42.059 -0.349 0.000 1.159 80 L HN 0.682 nan 8.230 nan 0.000 0.442 81 G N 2.247 110.974 108.800 -0.121 0.000 2.368 81 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.290 81 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.290 81 G C 0.725 175.542 174.900 -0.139 0.000 1.098 81 G CA 0.069 45.094 45.100 -0.126 0.000 1.073 81 G HN 1.000 nan 8.290 nan 0.000 0.511 82 C N -0.623 118.623 119.300 -0.089 0.000 2.481 82 C HA 0.522 4.978 4.460 -0.006 0.000 0.275 82 C C 2.600 177.539 174.990 -0.085 0.000 1.419 82 C CA 0.655 59.613 59.018 -0.100 0.000 1.773 82 C CB -1.197 26.498 27.740 -0.075 0.000 1.862 82 C HN 2.500 nan 8.230 nan 0.000 0.530 83 G N 1.415 110.185 108.800 -0.050 0.000 2.596 83 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.295 83 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.295 83 G C 0.906 175.815 174.900 0.015 0.000 1.240 83 G CA 0.724 45.816 45.100 -0.013 0.000 0.985 83 G HN 0.548 nan 8.290 nan 0.000 0.555 84 R N 1.380 121.905 120.500 0.041 0.000 2.193 84 R HA 0.224 4.561 4.340 -0.006 0.000 0.229 84 R C 2.128 178.513 176.300 0.142 0.000 1.110 84 R CA 1.655 57.809 56.100 0.090 0.000 0.988 84 R CB -0.316 30.043 30.300 0.099 0.000 0.871 84 R HN 2.028 nan 8.270 nan 0.000 0.458 85 G N -1.531 107.324 108.800 0.091 0.000 2.159 85 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.170 85 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.170 85 G C 0.771 175.788 174.900 0.195 0.000 1.007 85 G CA -0.078 45.048 45.100 0.044 0.000 0.672 85 G HN 0.433 nan 8.290 nan 0.000 0.507 86 G N 0.072 109.019 108.800 0.244 0.000 2.469 86 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.219 86 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.219 86 G C 1.459 176.651 174.900 0.486 0.000 1.150 86 G CA 1.807 47.118 45.100 0.351 0.000 0.763 86 G HN 0.439 nan 8.290 nan 0.000 0.561 87 W N 1.060 122.434 121.300 0.123 0.000 2.418 87 W HA 0.163 4.819 4.660 -0.007 0.000 0.292 87 W C 2.976 179.569 176.519 0.123 0.000 1.213 87 W CA 0.711 58.140 57.345 0.140 0.000 1.283 87 W CB -0.950 28.569 29.460 0.098 0.000 1.119 87 W HN 0.166 nan 8.180 nan 0.000 0.542 88 S N -0.830 115.013 115.700 0.239 0.000 2.355 88 S HA -0.191 4.276 4.470 -0.006 0.000 0.222 88 S C 1.651 176.251 174.600 0.001 0.000 1.031 88 S CA 1.315 59.525 58.200 0.017 0.000 0.993 88 S CB -0.755 62.327 63.200 -0.195 0.000 0.859 88 S HN 0.282 nan 8.310 nan 0.000 0.453 89 Y N -0.479 119.923 120.300 0.170 0.000 2.314 89 Y HA -0.127 4.419 4.550 -0.005 0.000 0.293 89 Y C 2.317 178.308 175.900 0.152 0.000 1.129 89 Y CA 1.133 59.319 58.100 0.144 0.000 1.201 89 Y CB -0.303 38.248 38.460 0.152 0.000 0.999 89 Y HN 0.310 nan 8.280 nan 0.000 0.541 90 Y N -0.158 120.285 120.300 0.239 0.000 2.114 90 Y HA -0.305 4.242 4.550 -0.006 0.000 0.284 90 Y C 2.382 178.336 175.900 0.091 0.000 1.143 90 Y CA 1.194 59.381 58.100 0.145 0.000 1.135 90 Y CB -0.941 37.580 38.460 0.102 0.000 0.980 90 Y HN 0.101 nan 8.280 nan 0.000 0.499 91 C N 0.726 119.998 119.300 -0.046 0.000 2.411 91 C HA -0.138 4.318 4.460 -0.006 0.000 0.279 91 C C 3.023 177.923 174.990 -0.150 0.000 1.288 91 C CA 1.090 60.013 59.018 -0.158 0.000 1.764 91 C CB -1.927 25.802 27.740 -0.019 0.000 1.974 91 C HN 0.726 nan 8.230 nan 0.000 0.498 92 A N 0.398 123.177 122.820 -0.068 0.000 2.076 92 A HA 0.062 4.378 4.320 -0.006 0.000 0.220 92 A C 2.224 179.725 177.584 -0.139 0.000 1.160 92 A CA 1.875 53.864 52.037 -0.079 0.000 0.653 92 A CB -0.731 18.271 19.000 0.004 0.000 0.801 92 A HN 0.604 nan 8.150 nan 0.000 0.455 93 G N -1.201 107.535 108.800 -0.106 0.000 3.042 93 G HA2 0.374 4.330 3.960 -0.006 0.000 0.212 93 G HA3 0.374 4.330 3.960 -0.006 0.000 0.212 93 G C 0.408 175.310 174.900 0.003 0.000 1.166 93 G CA -0.322 44.783 45.100 0.009 0.000 0.767 93 G HN 0.374 nan 8.290 nan 0.000 0.546 94 L N 0.645 121.789 121.223 -0.131 0.000 2.305 94 L HA 0.299 4.635 4.340 -0.006 0.000 0.281 94 L C 1.629 178.462 176.870 -0.062 0.000 1.085 94 L CA -0.812 53.954 54.840 -0.123 0.000 0.813 94 L CB 1.652 43.595 42.059 -0.194 0.000 1.157 94 L HN -0.022 nan 8.230 nan 0.000 0.436 95 K N 2.703 123.086 120.400 -0.028 0.000 2.063 95 K HA -0.166 4.150 4.320 -0.006 0.000 0.208 95 K C 1.551 178.131 176.600 -0.034 0.000 1.048 95 K CA 1.786 58.065 56.287 -0.013 0.000 0.928 95 K CB 0.089 32.588 32.500 -0.003 0.000 0.713 95 K HN 0.422 nan 8.250 nan 0.000 0.442 96 K N -0.328 120.047 120.400 -0.042 0.000 2.439 96 K HA 0.039 4.355 4.320 -0.006 0.000 0.197 96 K C -0.157 176.415 176.600 -0.046 0.000 1.041 96 K CA 0.206 56.469 56.287 -0.041 0.000 0.970 96 K CB 0.243 32.720 32.500 -0.040 0.000 0.773 96 K HN -0.072 nan 8.250 nan 0.000 0.479 97 V N 2.017 121.895 119.914 -0.060 0.000 2.530 97 V HA -0.020 4.096 4.120 -0.006 0.000 0.282 97 V C 1.324 177.377 176.094 -0.069 0.000 1.048 97 V CA 0.331 62.592 62.300 -0.064 0.000 0.997 97 V CB 1.290 33.064 31.823 -0.081 0.000 0.987 97 V HN 0.378 nan 8.190 nan 0.000 0.477 98 T N 0.617 115.136 114.554 -0.058 0.000 2.969 98 T HA 0.261 4.607 4.350 -0.006 0.000 0.250 98 T C 0.321 174.979 174.700 -0.070 0.000 1.021 98 T CA 0.073 62.135 62.100 -0.064 0.000 1.003 98 T CB 0.390 69.231 68.868 -0.046 0.000 1.040 98 T HN 0.647 nan 8.240 nan 0.000 0.492 99 E N 0.346 120.511 120.200 -0.058 0.000 2.354 99 E HA 0.515 4.861 4.350 -0.006 0.000 0.283 99 E C -2.207 174.364 176.600 -0.048 0.000 0.938 99 E CA -0.786 55.580 56.400 -0.056 0.000 0.777 99 E CB 2.551 32.231 29.700 -0.034 0.000 1.222 99 E HN 0.071 nan 8.360 nan 0.000 0.423 100 V N 4.375 124.250 119.914 -0.065 0.000 2.444 100 V HA 0.542 4.658 4.120 -0.006 0.000 0.294 100 V C -0.461 175.576 176.094 -0.095 0.000 1.022 100 V CA -0.689 61.571 62.300 -0.066 0.000 0.850 100 V CB 1.582 33.358 31.823 -0.078 0.000 0.992 100 V HN 0.606 nan 8.190 nan 0.000 0.426 101 R N 2.896 123.341 120.500 -0.090 0.000 2.360 101 R HA 0.682 5.018 4.340 -0.006 0.000 0.318 101 R C 0.130 176.271 176.300 -0.265 0.000 0.950 101 R CA -0.434 55.545 56.100 -0.202 0.000 0.837 101 R CB 2.204 32.421 30.300 -0.138 0.000 1.165 101 R HN 0.876 nan 8.270 nan 0.000 0.458 102 G N 2.216 110.793 108.800 -0.371 0.000 2.388 102 G HA2 0.525 4.482 3.960 -0.006 0.000 0.330 102 G HA3 0.525 4.482 3.960 -0.006 0.000 0.330 102 G C -1.325 173.320 174.900 -0.425 0.000 1.142 102 G CA -0.302 44.636 45.100 -0.272 0.000 0.908 102 G HN 0.417 nan 8.290 nan 0.000 0.473 103 Y N -0.024 120.230 120.300 -0.077 0.000 2.406 103 Y HA 0.673 5.221 4.550 -0.004 0.000 0.340 103 Y C 0.444 176.297 175.900 -0.079 0.000 0.975 103 Y CA -0.664 57.398 58.100 -0.064 0.000 1.056 103 Y CB 3.134 41.555 38.460 -0.065 0.000 1.210 103 Y HN 0.609 nan 8.280 nan 0.000 0.448 104 T N 1.500 116.106 114.554 0.087 0.000 2.894 104 T HA 0.247 4.594 4.350 -0.006 0.000 0.309 104 T C 0.461 175.172 174.700 0.019 0.000 1.208 104 T CA -0.811 61.303 62.100 0.024 0.000 1.016 104 T CB 1.241 70.111 68.868 0.003 0.000 1.192 104 T HN 0.804 nan 8.240 nan 0.000 0.491 105 K N 1.866 122.249 120.400 -0.029 0.000 2.062 105 K HA 0.442 4.759 4.320 -0.006 0.000 0.205 105 K C 1.270 177.852 176.600 -0.031 0.000 1.051 105 K CA 0.835 57.088 56.287 -0.057 0.000 0.941 105 K CB -0.721 31.680 32.500 -0.165 0.000 0.719 105 K HN 0.987 nan 8.250 nan 0.000 0.440 106 G N 0.582 109.382 108.800 -0.001 0.000 2.697 106 G HA2 0.098 4.055 3.960 -0.006 0.000 0.240 106 G HA3 0.098 4.055 3.960 -0.006 0.000 0.240 106 G C 0.431 175.378 174.900 0.079 0.000 1.346 106 G CA -0.097 45.041 45.100 0.063 0.000 0.887 106 G HN 1.206 nan 8.290 nan 0.000 0.569 107 G N -1.714 107.140 108.800 0.090 0.000 2.627 107 G HA2 0.321 4.278 3.960 -0.006 0.000 0.214 107 G HA3 0.321 4.278 3.960 -0.006 0.000 0.214 107 G C -2.563 172.413 174.900 0.127 0.000 1.331 107 G CA 0.556 45.711 45.100 0.092 0.000 0.891 107 G HN 1.531 nan 8.290 nan 0.000 0.539 108 P HA 0.487 nan 4.420 nan 0.000 0.284 108 P C 0.221 177.604 177.300 0.139 0.000 1.253 108 P CA 0.559 63.717 63.100 0.096 0.000 0.800 108 P CB 1.206 32.944 31.700 0.064 0.000 0.961 109 G N 1.591 110.407 108.800 0.027 0.000 3.058 109 G HA2 0.270 4.227 3.960 -0.006 0.000 0.316 109 G HA3 0.270 4.227 3.960 -0.006 0.000 0.316 109 G C -0.743 174.064 174.900 -0.154 0.000 0.951 109 G CA -0.067 45.019 45.100 -0.024 0.000 1.535 109 G HN 0.498 nan 8.290 nan 0.000 0.500 110 H N 0.795 119.877 119.070 0.021 0.000 2.472 110 H HA 0.323 4.875 4.556 -0.007 0.000 0.338 110 H C 0.055 175.394 175.328 0.018 0.000 1.133 110 H CA -0.637 55.423 56.048 0.020 0.000 1.216 110 H CB 1.538 31.314 29.762 0.024 0.000 1.497 110 H HN 0.229 nan 8.280 nan 0.000 0.500 111 E N 2.244 122.510 120.200 0.110 0.000 2.442 111 E HA -0.013 4.333 4.350 -0.006 0.000 0.262 111 E C -0.073 176.572 176.600 0.075 0.000 1.004 111 E CA 0.214 56.655 56.400 0.069 0.000 0.928 111 E CB 0.577 30.306 29.700 0.048 0.000 0.937 111 E HN 0.526 nan 8.360 nan 0.000 0.446 112 E N 2.349 122.585 120.200 0.060 0.000 2.222 112 E HA 0.346 4.692 4.350 -0.006 0.000 0.272 112 E C -2.238 174.395 176.600 0.055 0.000 0.982 112 E CA -2.231 54.202 56.400 0.054 0.000 0.842 112 E CB 0.760 30.490 29.700 0.049 0.000 1.144 112 E HN 0.127 nan 8.360 nan 0.000 0.397 113 P HA -0.046 nan 4.420 nan 0.000 0.264 113 P C -0.579 176.779 177.300 0.096 0.000 1.183 113 P CA 0.196 63.335 63.100 0.066 0.000 0.763 113 P CB 0.392 32.114 31.700 0.037 0.000 0.807 114 V N 6.472 126.477 119.914 0.152 0.000 2.350 114 V HA 0.256 4.373 4.120 -0.006 0.000 0.276 114 V C -1.821 174.390 176.094 0.194 0.000 1.028 114 V CA -1.887 60.495 62.300 0.136 0.000 0.860 114 V CB 1.031 32.921 31.823 0.112 0.000 0.990 114 V HN 0.555 nan 8.190 nan 0.000 0.453 115 P HA 0.233 nan 4.420 nan 0.000 0.267 115 P C -0.757 176.510 177.300 -0.055 0.000 1.209 115 P CA 0.046 63.200 63.100 0.089 0.000 0.763 115 P CB 0.736 32.444 31.700 0.014 0.000 0.816 116 M N 1.538 121.044 119.600 -0.156 0.000 2.691 116 M HA 0.263 4.740 4.480 -0.006 0.000 0.293 116 M C 0.459 176.507 176.300 -0.420 0.000 1.259 116 M CA -0.693 54.367 55.300 -0.401 0.000 0.827 116 M CB 1.715 33.813 32.600 -0.836 0.000 1.753 116 M HN 0.116 nan 8.290 nan 0.000 0.465 117 S N 0.226 115.651 115.700 -0.459 0.000 2.711 117 S HA 0.152 4.618 4.470 -0.006 0.000 0.247 117 S C 0.252 174.734 174.600 -0.196 0.000 1.079 117 S CA -0.480 57.326 58.200 -0.657 0.000 1.050 117 S CB 0.017 62.816 63.200 -0.668 0.000 0.885 117 S HN 0.819 nan 8.310 nan 0.000 0.498 118 T N -0.081 114.407 114.554 -0.109 0.000 2.802 118 T HA 0.233 4.580 4.350 -0.006 0.000 0.305 118 T C 0.011 174.851 174.700 0.233 0.000 1.053 118 T CA -0.406 61.695 62.100 0.002 0.000 1.058 118 T CB 0.137 68.969 68.868 -0.060 0.000 0.988 118 T HN 0.271 nan 8.240 nan 0.000 0.539 119 Y N 1.125 121.459 120.300 0.056 0.000 2.721 119 Y HA 0.319 4.866 4.550 -0.006 0.000 0.329 119 Y C 1.435 177.387 175.900 0.087 0.000 1.211 119 Y CA 0.832 58.975 58.100 0.072 0.000 1.512 119 Y CB -0.589 37.873 38.460 0.004 0.000 1.249 119 Y HN 1.202 nan 8.280 nan 0.000 0.549 120 G N 5.617 114.081 108.800 -0.559 0.000 2.175 120 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.244 120 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.244 120 G C 1.015 175.772 174.900 -0.238 0.000 0.982 120 G CA 0.298 45.074 45.100 -0.540 0.000 0.641 120 G HN 1.033 nan 8.290 nan 0.000 0.527 121 W N 2.336 123.597 121.300 -0.065 0.000 2.331 121 W HA -0.211 4.445 4.660 -0.007 0.000 0.291 121 W C 1.607 178.140 176.519 0.023 0.000 1.214 121 W CA 1.479 58.866 57.345 0.070 0.000 1.228 121 W CB -1.123 28.379 29.460 0.069 0.000 1.135 121 W HN 0.509 nan 8.180 nan 0.000 0.537 122 N N 3.108 121.210 118.700 -0.997 0.000 2.381 122 N HA -0.203 4.534 4.740 -0.006 0.000 0.182 122 N C 1.624 176.890 175.510 -0.407 0.000 1.025 122 N CA 1.862 54.318 53.050 -0.990 0.000 0.888 122 N CB -1.230 36.543 38.487 -1.189 0.000 0.965 122 N HN 0.594 nan 8.380 nan 0.000 0.438 123 I N -2.060 118.332 120.570 -0.297 0.000 3.812 123 I HA 0.246 4.413 4.170 -0.006 0.000 0.320 123 I C -0.368 175.679 176.117 -0.116 0.000 1.276 123 I CA -0.344 60.845 61.300 -0.186 0.000 1.164 123 I CB 0.123 38.015 38.000 -0.180 0.000 1.009 123 I HN -0.259 nan 8.210 nan 0.000 0.431 124 V N 1.998 121.867 119.914 -0.075 0.000 2.427 124 V HA 0.356 4.472 4.120 -0.006 0.000 0.286 124 V C -0.151 175.912 176.094 -0.052 0.000 1.034 124 V CA -0.494 61.764 62.300 -0.070 0.000 0.893 124 V CB 1.470 33.249 31.823 -0.072 0.000 0.982 124 V HN 0.278 nan 8.190 nan 0.000 0.452 125 K N 4.942 125.279 120.400 -0.105 0.000 2.535 125 K HA 0.603 4.920 4.320 -0.006 0.000 0.253 125 K C -1.425 175.064 176.600 -0.187 0.000 0.953 125 K CA -0.465 55.757 56.287 -0.107 0.000 0.863 125 K CB 1.090 33.526 32.500 -0.107 0.000 1.111 125 K HN 0.631 nan 8.250 nan 0.000 0.431 126 L N 5.684 126.820 121.223 -0.145 0.000 2.272 126 L HA 0.497 4.834 4.340 -0.006 0.000 0.289 126 L C -0.450 176.344 176.870 -0.127 0.000 1.032 126 L CA -0.640 54.101 54.840 -0.165 0.000 0.810 126 L CB 1.347 43.335 42.059 -0.118 0.000 1.205 126 L HN 0.575 nan 8.230 nan 0.000 0.422 127 M N 2.701 122.198 119.600 -0.173 0.000 2.134 127 M HA 0.304 4.780 4.480 -0.006 0.000 0.310 127 M C -0.083 176.214 176.300 -0.006 0.000 0.966 127 M CA -0.009 55.241 55.300 -0.082 0.000 0.922 127 M CB 2.103 34.643 32.600 -0.099 0.000 1.537 127 M HN 0.510 nan 8.290 nan 0.000 0.424 128 S N 1.457 117.167 115.700 0.017 0.000 2.681 128 S HA 0.693 5.159 4.470 -0.006 0.000 0.270 128 S C 1.081 175.712 174.600 0.052 0.000 1.209 128 S CA 0.705 58.926 58.200 0.035 0.000 0.988 128 S CB 0.929 64.148 63.200 0.032 0.000 1.006 128 S HN 1.098 nan 8.310 nan 0.000 0.558 129 G N 1.469 110.297 108.800 0.046 0.000 2.179 129 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.257 129 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.257 129 G C -0.297 174.643 174.900 0.067 0.000 1.010 129 G CA 0.153 45.281 45.100 0.047 0.000 0.736 129 G HN 0.478 nan 8.290 nan 0.000 0.513 130 K N 0.505 120.955 120.400 0.084 0.000 2.323 130 K HA 0.387 4.703 4.320 -0.006 0.000 0.259 130 K C -1.226 175.421 176.600 0.078 0.000 0.947 130 K CA -0.782 55.575 56.287 0.116 0.000 0.819 130 K CB 1.848 34.486 32.500 0.229 0.000 1.109 130 K HN 0.157 nan 8.250 nan 0.000 0.429 131 D N 3.048 123.514 120.400 0.109 0.000 2.412 131 D HA 0.045 4.681 4.640 -0.006 0.000 0.224 131 D C 1.289 177.608 176.300 0.032 0.000 1.093 131 D CA -0.447 53.626 54.000 0.122 0.000 0.850 131 D CB 1.257 42.258 40.800 0.336 0.000 1.046 131 D HN 0.269 nan 8.370 nan 0.000 0.507 132 V N 2.502 122.311 119.914 -0.174 0.000 2.568 132 V HA -0.201 3.915 4.120 -0.006 0.000 0.253 132 V C 1.790 177.716 176.094 -0.280 0.000 1.072 132 V CA 1.144 63.276 62.300 -0.280 0.000 1.084 132 V CB -1.182 30.392 31.823 -0.417 0.000 0.676 132 V HN 0.348 nan 8.190 nan 0.000 0.469 133 F N 0.077 119.941 119.950 -0.144 0.000 2.494 133 F HA 0.060 4.592 4.527 0.009 0.000 0.298 133 F C 1.629 177.066 175.800 -0.606 0.000 1.106 133 F CA 1.083 58.871 58.000 -0.354 0.000 1.452 133 F CB -0.869 37.867 39.000 -0.439 0.000 1.085 133 F HN 0.253 nan 8.300 nan 0.000 0.569 134 Y N -1.010 119.364 120.300 0.122 0.000 2.696 134 Y HA 0.369 4.918 4.550 -0.002 0.000 0.260 134 Y C -0.123 175.787 175.900 0.017 0.000 1.165 134 Y CA -0.719 57.421 58.100 0.066 0.000 1.189 134 Y CB 0.487 38.981 38.460 0.057 0.000 1.180 134 Y HN -0.213 nan 8.280 nan 0.000 0.538 135 L N 3.010 124.286 121.223 0.087 0.000 2.276 135 L HA 0.539 4.875 4.340 -0.006 0.000 0.286 135 L C -2.615 174.254 176.870 -0.002 0.000 1.024 135 L CA -2.562 52.302 54.840 0.041 0.000 0.826 135 L CB 0.612 42.672 42.059 0.001 0.000 1.211 135 L HN -0.134 nan 8.230 nan 0.000 0.422 136 P HA 0.090 nan 4.420 nan 0.000 0.260 136 P C -2.439 174.547 177.300 -0.525 0.000 1.185 136 P CA -0.713 62.259 63.100 -0.213 0.000 0.763 136 P CB -0.244 31.376 31.700 -0.133 0.000 0.776 137 P HA -0.067 nan 4.420 nan 0.000 0.255 137 P C -0.273 176.468 177.300 -0.931 0.000 1.161 137 P CA 0.904 62.970 63.100 -1.723 0.000 0.768 137 P CB 0.250 31.220 31.700 -1.216 0.000 0.746 138 E N 1.968 121.662 120.200 -0.844 0.000 2.250 138 E HA 0.248 4.594 4.350 -0.006 0.000 0.269 138 E C 0.058 176.640 176.600 -0.031 0.000 1.018 138 E CA -1.091 55.197 56.400 -0.187 0.000 0.873 138 E CB 1.036 30.796 29.700 0.099 0.000 1.134 138 E HN 0.254 nan 8.360 nan 0.000 0.403 139 K N 1.427 121.833 120.400 0.010 0.000 2.448 139 K HA 0.131 4.448 4.320 -0.006 0.000 0.278 139 K C -0.869 175.806 176.600 0.126 0.000 1.009 139 K CA -0.032 56.290 56.287 0.057 0.000 0.995 139 K CB 0.005 32.524 32.500 0.032 0.000 0.917 139 K HN 0.685 nan 8.250 nan 0.000 0.481 140 C N 1.143 120.528 119.300 0.142 0.000 3.285 140 C HA 0.393 4.850 4.460 -0.006 0.000 0.325 140 C C 0.205 175.256 174.990 0.102 0.000 1.304 140 C CA -0.882 58.220 59.018 0.140 0.000 1.319 140 C CB 1.286 29.148 27.740 0.204 0.000 1.640 140 C HN 0.886 nan 8.230 nan 0.000 0.477 141 D N 0.426 120.868 120.400 0.070 0.000 2.355 141 D HA 0.147 4.783 4.640 -0.006 0.000 0.206 141 D C 0.181 176.504 176.300 0.039 0.000 1.010 141 D CA 1.099 55.127 54.000 0.046 0.000 0.875 141 D CB 0.698 41.512 40.800 0.024 0.000 0.966 141 D HN 0.772 nan 8.370 nan 0.000 0.512 142 T N 1.631 116.212 114.554 0.045 0.000 2.928 142 T HA 0.300 4.646 4.350 -0.006 0.000 0.296 142 T C -0.901 173.827 174.700 0.046 0.000 1.000 142 T CA -0.604 61.517 62.100 0.033 0.000 0.989 142 T CB 2.494 71.367 68.868 0.008 0.000 1.005 142 T HN -0.135 nan 8.240 nan 0.000 0.442 143 L N 5.238 126.495 121.223 0.056 0.000 2.319 143 L HA 0.630 4.966 4.340 -0.006 0.000 0.281 143 L C -1.425 175.468 176.870 0.039 0.000 1.005 143 L CA -0.761 54.080 54.840 0.002 0.000 0.828 143 L CB 0.617 42.664 42.059 -0.020 0.000 1.227 143 L HN 0.668 nan 8.230 nan 0.000 0.415 144 L N 5.186 126.438 121.223 0.048 0.000 2.346 144 L HA 0.614 4.951 4.340 -0.006 0.000 0.276 144 L C -0.621 176.345 176.870 0.159 0.000 1.006 144 L CA -0.553 54.423 54.840 0.227 0.000 0.817 144 L CB 2.223 44.517 42.059 0.392 0.000 1.272 144 L HN 0.651 nan 8.230 nan 0.000 0.421 145 C N 1.685 121.139 119.300 0.256 0.000 2.642 145 C HA 0.404 4.861 4.460 -0.006 0.000 0.344 145 C C -0.288 174.729 174.990 0.044 0.000 1.110 145 C CA -0.443 58.600 59.018 0.042 0.000 1.298 145 C CB 1.395 29.100 27.740 -0.057 0.000 1.827 145 C HN 0.919 nan 8.230 nan 0.000 0.467 146 D N 3.823 124.101 120.400 -0.203 0.000 2.696 146 D HA 0.388 5.024 4.640 -0.006 0.000 0.269 146 D C 0.022 176.228 176.300 -0.157 0.000 1.319 146 D CA 0.072 53.904 54.000 -0.279 0.000 0.826 146 D CB 0.020 40.280 40.800 -0.901 0.000 1.086 146 D HN 0.650 nan 8.370 nan 0.000 0.481 147 I N 0.326 120.833 120.570 -0.106 0.000 2.396 147 I HA 0.593 4.759 4.170 -0.006 0.000 0.292 147 I C 0.583 176.688 176.117 -0.020 0.000 0.999 147 I CA -0.286 60.975 61.300 -0.066 0.000 1.310 147 I CB 1.828 39.771 38.000 -0.096 0.000 1.404 147 I HN 0.110 nan 8.210 nan 0.000 0.496 148 G N 5.155 113.962 108.800 0.012 0.000 1.837 148 G HA2 0.026 3.983 3.960 -0.006 0.000 0.207 148 G HA3 0.026 3.983 3.960 -0.006 0.000 0.207 148 G C -1.311 173.616 174.900 0.046 0.000 1.659 148 G CA -0.785 44.332 45.100 0.029 0.000 0.956 148 G HN 0.624 nan 8.290 nan 0.000 0.655 149 E N 2.243 122.481 120.200 0.062 0.000 2.167 149 E HA 0.527 4.874 4.350 -0.006 0.000 0.284 149 E C 0.613 177.253 176.600 0.066 0.000 1.016 149 E CA -0.478 55.962 56.400 0.067 0.000 0.817 149 E CB 0.759 30.505 29.700 0.076 0.000 1.080 149 E HN 0.340 nan 8.360 nan 0.000 0.397 150 S N 2.224 117.973 115.700 0.081 0.000 2.566 150 S HA 0.111 4.578 4.470 -0.006 0.000 0.280 150 S C -0.195 174.452 174.600 0.079 0.000 1.343 150 S CA -0.036 58.226 58.200 0.103 0.000 1.036 150 S CB 1.007 64.289 63.200 0.137 0.000 0.866 150 S HN 0.515 nan 8.310 nan 0.000 0.526 151 S N 1.219 116.971 115.700 0.086 0.000 2.537 151 S HA 0.515 4.982 4.470 -0.006 0.000 0.270 151 S C -2.516 172.126 174.600 0.069 0.000 1.142 151 S CA -1.408 56.827 58.200 0.058 0.000 0.870 151 S CB 1.355 64.581 63.200 0.043 0.000 1.112 151 S HN 0.296 nan 8.310 nan 0.000 0.466 152 P HA 0.037 nan 4.420 nan 0.000 0.222 152 P C 0.151 177.476 177.300 0.042 0.000 1.147 152 P CA 0.549 63.667 63.100 0.032 0.000 0.790 152 P CB 0.107 31.806 31.700 -0.003 0.000 0.780 153 S N 0.748 116.472 115.700 0.040 0.000 2.416 153 S HA 0.210 4.676 4.470 -0.006 0.000 0.287 153 S C -1.381 173.253 174.600 0.056 0.000 1.139 153 S CA -1.763 56.461 58.200 0.040 0.000 1.058 153 S CB 0.137 63.350 63.200 0.022 0.000 0.967 153 S HN -0.026 nan 8.310 nan 0.000 0.495 154 P HA -0.084 nan 4.420 nan 0.000 0.220 154 P C 1.439 178.746 177.300 0.013 0.000 1.148 154 P CA 1.142 64.292 63.100 0.082 0.000 0.803 154 P CB -0.394 31.417 31.700 0.186 0.000 0.782 155 T N -2.824 111.740 114.554 0.017 0.000 2.904 155 T HA -0.039 4.307 4.350 -0.006 0.000 0.267 155 T C 1.970 176.661 174.700 -0.015 0.000 1.059 155 T CA 0.776 62.873 62.100 -0.006 0.000 1.137 155 T CB -1.441 67.428 68.868 0.002 0.000 0.879 155 T HN -0.126 nan 8.240 nan 0.000 0.467 156 V N 2.230 122.142 119.914 -0.004 0.000 2.261 156 V HA -0.182 3.935 4.120 -0.006 0.000 0.246 156 V C 2.809 178.894 176.094 -0.014 0.000 1.047 156 V CA 2.102 64.398 62.300 -0.006 0.000 1.015 156 V CB -0.737 31.090 31.823 0.006 0.000 0.642 156 V HN 0.568 nan 8.190 nan 0.000 0.446 157 E N -0.178 120.017 120.200 -0.008 0.000 2.085 157 E HA -0.292 4.055 4.350 -0.006 0.000 0.194 157 E C 2.243 178.801 176.600 -0.069 0.000 0.994 157 E CA 1.422 57.808 56.400 -0.023 0.000 0.801 157 E CB -0.180 29.515 29.700 -0.009 0.000 0.743 157 E HN 0.731 nan 8.360 nan 0.000 0.453 158 E N 0.901 121.048 120.200 -0.089 0.000 2.070 158 E HA -0.214 4.133 4.350 -0.006 0.000 0.197 158 E C 2.083 178.628 176.600 -0.092 0.000 1.004 158 E CA 1.603 57.936 56.400 -0.111 0.000 0.805 158 E CB 0.060 29.702 29.700 -0.098 0.000 0.744 158 E HN 0.031 nan 8.360 nan 0.000 0.451 159 S N 0.440 116.100 115.700 -0.068 0.000 2.365 159 S HA -0.192 4.274 4.470 -0.006 0.000 0.225 159 S C 1.912 176.468 174.600 -0.072 0.000 1.039 159 S CA 1.534 59.694 58.200 -0.067 0.000 1.033 159 S CB -0.320 62.849 63.200 -0.053 0.000 0.887 159 S HN 0.300 nan 8.310 nan 0.000 0.447 160 R N 0.518 120.987 120.500 -0.051 0.000 2.081 160 R HA -0.059 4.277 4.340 -0.006 0.000 0.235 160 R C 2.581 178.867 176.300 -0.023 0.000 1.131 160 R CA 1.753 57.837 56.100 -0.025 0.000 0.960 160 R CB -0.900 29.403 30.300 0.006 0.000 0.856 160 R HN 0.349 nan 8.270 nan 0.000 0.436 161 T N 1.312 115.831 114.554 -0.059 0.000 2.708 161 T HA -0.092 4.254 4.350 -0.006 0.000 0.266 161 T C 1.911 176.534 174.700 -0.129 0.000 1.037 161 T CA 1.209 63.259 62.100 -0.083 0.000 1.146 161 T CB -0.154 68.641 68.868 -0.121 0.000 0.865 161 T HN 0.138 nan 8.240 nan 0.000 0.435 162 I N 0.527 120.993 120.570 -0.173 0.000 2.286 162 I HA -0.143 4.023 4.170 -0.006 0.000 0.248 162 I C 2.814 178.825 176.117 -0.177 0.000 1.115 162 I CA 1.086 62.218 61.300 -0.280 0.000 1.392 162 I CB -0.294 37.570 38.000 -0.227 0.000 1.065 162 I HN 0.117 nan 8.210 nan 0.000 0.418 163 R N 0.653 121.098 120.500 -0.092 0.000 2.081 163 R HA -0.144 4.192 4.340 -0.006 0.000 0.235 163 R C 2.318 178.708 176.300 0.149 0.000 1.131 163 R CA 1.492 57.563 56.100 -0.049 0.000 0.960 163 R CB -0.145 30.051 30.300 -0.173 0.000 0.856 163 R HN 0.160 nan 8.270 nan 0.000 0.436 164 V N 1.533 121.549 119.914 0.171 0.000 2.287 164 V HA -0.280 3.837 4.120 -0.006 0.000 0.248 164 V C 2.391 178.547 176.094 0.103 0.000 1.053 164 V CA 1.783 64.191 62.300 0.179 0.000 1.027 164 V CB -0.414 31.459 31.823 0.083 0.000 0.646 164 V HN 0.353 nan 8.190 nan 0.000 0.447 165 L N -0.724 120.506 121.223 0.012 0.000 2.083 165 L HA -0.191 4.146 4.340 -0.006 0.000 0.209 165 L C 2.591 179.533 176.870 0.120 0.000 1.083 165 L CA 1.649 56.500 54.840 0.018 0.000 0.752 165 L CB -0.571 41.364 42.059 -0.206 0.000 0.899 165 L HN 0.293 nan 8.230 nan 0.000 0.433 166 K N -0.620 119.838 120.400 0.097 0.000 2.057 166 K HA -0.185 4.131 4.320 -0.006 0.000 0.206 166 K C 2.162 178.862 176.600 0.168 0.000 1.050 166 K CA 1.196 57.579 56.287 0.160 0.000 0.935 166 K CB -0.160 32.408 32.500 0.113 0.000 0.715 166 K HN 0.187 nan 8.250 nan 0.000 0.439 167 M N 1.466 121.188 119.600 0.203 0.000 2.086 167 M HA -0.139 4.338 4.480 -0.006 0.000 0.261 167 M C 2.173 178.617 176.300 0.240 0.000 1.067 167 M CA 1.875 57.316 55.300 0.234 0.000 1.116 167 M CB -0.314 32.465 32.600 0.298 0.000 1.348 167 M HN 0.079 nan 8.290 nan 0.000 0.407 168 V N -1.782 118.237 119.914 0.175 0.000 2.548 168 V HA -0.118 3.998 4.120 -0.006 0.000 0.249 168 V C 2.236 178.449 176.094 0.197 0.000 1.055 168 V CA 1.834 64.228 62.300 0.157 0.000 1.065 168 V CB -1.051 30.778 31.823 0.011 0.000 0.681 168 V HN 0.463 nan 8.190 nan 0.000 0.462 169 E N 2.002 122.301 120.200 0.164 0.000 2.086 169 E HA -0.186 4.160 4.350 -0.006 0.000 0.200 169 E C 0.050 176.694 176.600 0.074 0.000 1.012 169 E CA 2.514 58.981 56.400 0.112 0.000 0.812 169 E CB -1.366 28.457 29.700 0.205 0.000 0.743 169 E HN 0.613 nan 8.360 nan 0.000 0.453 170 P HA -0.111 nan 4.420 nan 0.000 0.234 170 P C 0.678 177.935 177.300 -0.073 0.000 1.167 170 P CA 0.825 63.918 63.100 -0.010 0.000 0.763 170 P CB -0.625 31.022 31.700 -0.087 0.000 0.835 171 W N 0.014 121.264 121.300 -0.084 0.000 2.770 171 W HA 0.160 4.812 4.660 -0.012 0.000 0.256 171 W C 0.811 177.259 176.519 -0.118 0.000 1.291 171 W CA -0.041 57.251 57.345 -0.089 0.000 1.396 171 W CB -0.351 29.051 29.460 -0.097 0.000 1.114 171 W HN -0.206 nan 8.180 nan 0.000 0.637 172 L N 2.584 123.801 121.223 -0.009 0.000 2.261 172 L HA 0.313 4.649 4.340 -0.006 0.000 0.289 172 L C 0.262 177.113 176.870 -0.031 0.000 1.059 172 L CA -0.006 54.728 54.840 -0.176 0.000 0.816 172 L CB 0.333 41.964 42.059 -0.714 0.000 1.191 172 L HN -0.238 nan 8.230 nan 0.000 0.431 173 K N 3.760 124.199 120.400 0.064 0.000 2.920 173 K HA 0.197 4.513 4.320 -0.006 0.000 0.175 173 K C -0.450 176.216 176.600 0.110 0.000 1.099 173 K CA -0.516 55.832 56.287 0.102 0.000 0.939 173 K CB 0.912 33.455 32.500 0.071 0.000 1.148 173 K HN 0.517 nan 8.250 nan 0.000 0.613 174 N N 1.644 120.433 118.700 0.148 0.000 2.714 174 N HA -0.243 4.493 4.740 -0.006 0.000 0.252 174 N C -0.655 174.910 175.510 0.093 0.000 1.014 174 N CA 1.083 54.208 53.050 0.125 0.000 0.735 174 N CB -0.921 37.621 38.487 0.091 0.000 0.924 174 N HN 0.668 nan 8.380 nan 0.000 0.540 175 N N -1.214 117.556 118.700 0.118 0.000 2.545 175 N HA 0.367 5.104 4.740 -0.006 0.000 0.289 175 N C -0.763 174.780 175.510 0.055 0.000 1.279 175 N CA -0.871 52.228 53.050 0.083 0.000 0.824 175 N CB 0.726 39.270 38.487 0.095 0.000 1.395 175 N HN -0.081 nan 8.380 nan 0.000 0.526 176 Q N -0.188 119.602 119.800 -0.016 0.000 2.352 176 Q HA 0.383 4.719 4.340 -0.006 0.000 0.260 176 Q C -0.774 175.193 176.000 -0.054 0.000 0.976 176 Q CA 0.074 55.796 55.803 -0.135 0.000 0.881 176 Q CB 0.290 28.960 28.738 -0.114 0.000 1.235 176 Q HN 0.732 nan 8.270 nan 0.000 0.419 177 F N -1.397 118.437 119.950 -0.192 0.000 2.668 177 F HA 0.656 5.182 4.527 -0.001 0.000 0.309 177 F C -1.218 174.439 175.800 -0.237 0.000 1.117 177 F CA -1.315 56.550 58.000 -0.225 0.000 0.951 177 F CB 1.247 40.047 39.000 -0.333 0.000 1.323 177 F HN 0.449 nan 8.300 nan 0.000 0.451 178 C N 3.646 123.022 119.300 0.127 0.000 2.727 178 C HA 0.799 5.255 4.460 -0.006 0.000 0.369 178 C C -1.403 173.780 174.990 0.322 0.000 1.067 178 C CA -0.492 58.582 59.018 0.093 0.000 1.273 178 C CB -0.138 27.534 27.740 -0.113 0.000 1.778 178 C HN 0.794 nan 8.230 nan 0.000 0.467 179 I N 5.253 126.042 120.570 0.364 0.000 2.478 179 I HA 0.381 4.547 4.170 -0.006 0.000 0.287 179 I C -0.103 176.171 176.117 0.262 0.000 1.042 179 I CA -0.436 61.058 61.300 0.324 0.000 1.067 179 I CB 1.696 39.825 38.000 0.216 0.000 1.233 179 I HN 0.552 nan 8.210 nan 0.000 0.431 180 K N 5.149 125.606 120.400 0.095 0.000 2.451 180 K HA 0.303 4.619 4.320 -0.006 0.000 0.280 180 K C -0.950 175.537 176.600 -0.189 0.000 1.020 180 K CA -0.075 55.963 56.287 -0.415 0.000 1.008 180 K CB 0.738 33.046 32.500 -0.320 0.000 0.917 180 K HN 0.410 nan 8.250 nan 0.000 0.478 181 V N 7.596 127.371 119.914 -0.231 0.000 2.284 181 V HA 0.023 4.139 4.120 -0.006 0.000 0.274 181 V C 0.970 177.000 176.094 -0.107 0.000 1.023 181 V CA -0.526 61.714 62.300 -0.099 0.000 0.808 181 V CB 0.819 32.621 31.823 -0.035 0.000 1.035 181 V HN 0.837 nan 8.190 nan 0.000 0.445 182 L N 4.029 125.202 121.223 -0.083 0.000 1.989 182 L HA 0.023 4.359 4.340 -0.006 0.000 0.211 182 L C 1.128 177.983 176.870 -0.024 0.000 1.071 182 L CA 2.043 56.860 54.840 -0.038 0.000 0.749 182 L CB -0.088 41.961 42.059 -0.017 0.000 0.890 182 L HN 0.659 nan 8.230 nan 0.000 0.431 183 N N -0.504 118.130 118.700 -0.111 0.000 2.623 183 N HA 0.276 5.012 4.740 -0.006 0.000 0.256 183 N C -2.319 172.993 175.510 -0.330 0.000 1.045 183 N CA -1.811 51.072 53.050 -0.277 0.000 0.863 183 N CB 1.428 39.691 38.487 -0.373 0.000 1.182 183 N HN 0.144 nan 8.380 nan 0.000 0.523 184 P HA 0.063 nan 4.420 nan 0.000 0.255 184 P C 0.436 177.650 177.300 -0.144 0.000 1.248 184 P CA 0.313 63.330 63.100 -0.139 0.000 0.807 184 P CB -0.149 31.550 31.700 -0.001 0.000 1.150 185 Y N -3.304 116.879 120.300 -0.196 0.000 2.478 185 Y HA 0.394 4.946 4.550 0.003 0.000 0.261 185 Y C 1.055 176.904 175.900 -0.086 0.000 1.127 185 Y CA -0.712 57.277 58.100 -0.186 0.000 1.288 185 Y CB -0.708 37.538 38.460 -0.357 0.000 1.084 185 Y HN -0.304 nan 8.280 nan 0.000 0.530 186 M N 2.875 122.311 119.600 -0.273 0.000 2.238 186 M HA 0.123 4.599 4.480 -0.006 0.000 0.350 186 M C -1.626 174.648 176.300 -0.044 0.000 1.321 186 M CA -2.444 52.788 55.300 -0.114 0.000 1.097 186 M CB 0.507 32.985 32.600 -0.204 0.000 1.713 186 M HN 0.007 nan 8.290 nan 0.000 0.455 187 P HA -0.144 nan 4.420 nan 0.000 0.217 187 P C 1.199 178.497 177.300 -0.004 0.000 1.151 187 P CA 1.644 64.750 63.100 0.010 0.000 0.849 187 P CB 0.087 31.799 31.700 0.021 0.000 0.787 188 T N -1.308 113.239 114.554 -0.012 0.000 2.904 188 T HA -0.061 4.285 4.350 -0.006 0.000 0.267 188 T C 1.788 176.489 174.700 0.002 0.000 1.059 188 T CA 0.956 63.055 62.100 -0.000 0.000 1.137 188 T CB -0.827 68.039 68.868 -0.003 0.000 0.879 188 T HN -0.091 nan 8.240 nan 0.000 0.467 189 V N 1.838 121.722 119.914 -0.050 0.000 2.358 189 V HA -0.114 4.003 4.120 -0.006 0.000 0.246 189 V C 2.483 178.551 176.094 -0.044 0.000 1.047 189 V CA 1.091 63.343 62.300 -0.080 0.000 1.035 189 V CB -0.546 31.187 31.823 -0.151 0.000 0.658 189 V HN 0.426 nan 8.190 nan 0.000 0.452 190 I N 0.199 120.746 120.570 -0.039 0.000 2.179 190 I HA -0.228 3.939 4.170 -0.006 0.000 0.242 190 I C 2.555 178.660 176.117 -0.020 0.000 1.088 190 I CA 1.708 62.991 61.300 -0.029 0.000 1.357 190 I CB -1.110 36.884 38.000 -0.009 0.000 1.051 190 I HN 0.473 nan 8.210 nan 0.000 0.409 191 E N -0.364 119.834 120.200 -0.003 0.000 2.058 191 E HA -0.292 4.054 4.350 -0.006 0.000 0.194 191 E C 2.165 178.755 176.600 -0.016 0.000 0.997 191 E CA 1.582 57.977 56.400 -0.009 0.000 0.801 191 E CB -0.288 29.410 29.700 -0.002 0.000 0.746 191 E HN 0.568 nan 8.360 nan 0.000 0.450 192 H N 0.322 119.340 119.070 -0.087 0.000 2.321 192 H HA -0.064 4.475 4.556 -0.029 0.000 0.300 192 H C 2.108 177.334 175.328 -0.169 0.000 1.087 192 H CA 1.406 57.391 56.048 -0.104 0.000 1.319 192 H CB 0.066 29.770 29.762 -0.097 0.000 1.379 192 H HN 0.028 nan 8.280 nan 0.000 0.501 193 L N 0.139 121.343 121.223 -0.032 0.000 2.046 193 L HA -0.159 4.177 4.340 -0.006 0.000 0.208 193 L C 2.376 179.113 176.870 -0.222 0.000 1.077 193 L CA 1.456 56.151 54.840 -0.241 0.000 0.747 193 L CB -0.339 41.568 42.059 -0.254 0.000 0.896 193 L HN 0.418 nan 8.230 nan 0.000 0.432 194 E N -0.207 119.921 120.200 -0.119 0.000 2.085 194 E HA -0.278 4.068 4.350 -0.006 0.000 0.194 194 E C 2.275 178.826 176.600 -0.080 0.000 0.994 194 E CA 1.177 57.529 56.400 -0.081 0.000 0.801 194 E CB -0.102 29.569 29.700 -0.048 0.000 0.743 194 E HN 0.323 nan 8.360 nan 0.000 0.453 195 R N 0.899 121.336 120.500 -0.104 0.000 2.073 195 R HA -0.147 4.189 4.340 -0.006 0.000 0.234 195 R C 2.314 178.560 176.300 -0.089 0.000 1.134 195 R CA 1.147 57.180 56.100 -0.111 0.000 0.952 195 R CB -0.233 29.959 30.300 -0.179 0.000 0.850 195 R HN 0.153 nan 8.270 nan 0.000 0.433 196 L N 0.568 121.722 121.223 -0.115 0.000 2.046 196 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 196 L C 2.900 179.831 176.870 0.101 0.000 1.077 196 L CA 1.576 56.401 54.840 -0.025 0.000 0.747 196 L CB -0.531 41.343 42.059 -0.308 0.000 0.896 196 L HN 0.430 nan 8.230 nan 0.000 0.432 197 Q N 0.276 120.071 119.800 -0.009 0.000 2.124 197 Q HA -0.201 4.136 4.340 -0.006 0.000 0.202 197 Q C 2.336 178.414 176.000 0.130 0.000 0.977 197 Q CA 1.350 57.238 55.803 0.141 0.000 0.850 197 Q CB 0.110 28.881 28.738 0.054 0.000 0.901 197 Q HN 0.423 nan 8.270 nan 0.000 0.429 198 R N 0.014 120.542 120.500 0.047 0.000 2.148 198 R HA -0.105 4.231 4.340 -0.006 0.000 0.227 198 R C 2.237 178.544 176.300 0.011 0.000 1.103 198 R CA 1.292 57.408 56.100 0.026 0.000 0.983 198 R CB -0.040 30.256 30.300 -0.006 0.000 0.874 198 R HN 0.148 nan 8.270 nan 0.000 0.451 199 K N -0.484 119.903 120.400 -0.021 0.000 2.099 199 K HA -0.048 4.269 4.320 -0.006 0.000 0.203 199 K C 1.422 177.906 176.600 -0.194 0.000 1.047 199 K CA 0.858 57.045 56.287 -0.167 0.000 0.963 199 K CB 0.311 32.626 32.500 -0.310 0.000 0.759 199 K HN 0.220 nan 8.250 nan 0.000 0.451 200 H N -0.821 118.394 119.070 0.241 0.000 2.750 200 H HA 0.218 4.768 4.556 -0.009 0.000 0.263 200 H C 1.013 176.567 175.328 0.376 0.000 0.964 200 H CA 0.741 56.977 56.048 0.312 0.000 1.205 200 H CB 1.080 31.065 29.762 0.371 0.000 1.454 200 H HN 0.475 nan 8.280 nan 0.000 0.503 201 G N 0.411 109.488 108.800 0.462 0.000 2.553 201 G HA2 0.018 3.974 3.960 -0.006 0.000 0.242 201 G HA3 0.018 3.974 3.960 -0.006 0.000 0.242 201 G C 0.402 175.659 174.900 0.595 0.000 1.277 201 G CA 0.144 45.475 45.100 0.385 0.000 0.910 201 G HN 0.990 nan 8.290 nan 0.000 0.576 202 G N -2.442 106.583 108.800 0.376 0.000 2.782 202 G HA2 0.410 4.366 3.960 -0.006 0.000 0.228 202 G HA3 0.410 4.366 3.960 -0.006 0.000 0.228 202 G C -0.341 174.834 174.900 0.459 0.000 1.372 202 G CA 1.034 46.347 45.100 0.355 0.000 0.862 202 G HN 2.582 nan 8.290 nan 0.000 0.547 203 M N -1.333 118.536 119.600 0.447 0.000 2.622 203 M HA 0.773 5.249 4.480 -0.006 0.000 0.276 203 M C -1.101 175.433 176.300 0.390 0.000 1.265 203 M CA -0.915 54.584 55.300 0.332 0.000 0.850 203 M CB 1.720 34.428 32.600 0.181 0.000 1.720 203 M HN 0.730 nan 8.290 nan 0.000 0.465 204 L N 2.929 124.306 121.223 0.256 0.000 2.312 204 L HA 0.782 5.118 4.340 -0.006 0.000 0.281 204 L C -0.682 176.311 176.870 0.206 0.000 1.070 204 L CA -0.977 54.003 54.840 0.234 0.000 0.805 204 L CB 1.179 43.333 42.059 0.158 0.000 1.174 204 L HN 0.681 nan 8.230 nan 0.000 0.434 205 V N 0.805 120.862 119.914 0.238 0.000 2.962 205 V HA 0.679 4.795 4.120 -0.006 0.000 0.313 205 V C -0.670 175.634 176.094 0.349 0.000 1.099 205 V CA -1.093 61.375 62.300 0.281 0.000 0.971 205 V CB 2.048 34.067 31.823 0.328 0.000 1.028 205 V HN 0.762 nan 8.190 nan 0.000 0.430 206 R N 3.071 123.735 120.500 0.273 0.000 2.294 206 R HA 0.465 4.801 4.340 -0.006 0.000 0.319 206 R C -0.428 175.880 176.300 0.014 0.000 0.984 206 R CA -0.285 55.912 56.100 0.162 0.000 0.861 206 R CB 0.899 31.212 30.300 0.023 0.000 1.104 206 R HN 0.966 nan 8.270 nan 0.000 0.451 207 N N 5.492 124.144 118.700 -0.080 0.000 2.434 207 N HA 0.201 4.937 4.740 -0.006 0.000 0.272 207 N C -1.911 173.201 175.510 -0.664 0.000 1.040 207 N CA -1.946 50.708 53.050 -0.660 0.000 0.956 207 N CB 1.618 39.746 38.487 -0.599 0.000 1.108 207 N HN 0.448 nan 8.380 nan 0.000 0.481 208 P HA -0.030 nan 4.420 nan 0.000 0.230 208 P C 1.147 178.172 177.300 -0.459 0.000 1.158 208 P CA 0.702 63.455 63.100 -0.579 0.000 0.769 208 P CB 0.421 31.792 31.700 -0.548 0.000 0.807 209 L N -1.011 119.893 121.223 -0.531 0.000 2.552 209 L HA 0.042 4.379 4.340 -0.006 0.000 0.227 209 L C 1.094 177.837 176.870 -0.212 0.000 1.146 209 L CA 0.297 54.942 54.840 -0.325 0.000 0.858 209 L CB -0.645 41.230 42.059 -0.306 0.000 0.969 209 L HN -0.164 nan 8.230 nan 0.000 0.451 210 S N 0.094 115.669 115.700 -0.207 0.000 2.564 210 S HA 0.230 4.696 4.470 -0.006 0.000 0.278 210 S C 0.460 174.986 174.600 -0.123 0.000 1.333 210 S CA -0.444 57.699 58.200 -0.095 0.000 1.048 210 S CB 0.706 63.886 63.200 -0.033 0.000 0.900 210 S HN 0.163 nan 8.310 nan 0.000 0.505 211 R N 1.946 122.399 120.500 -0.079 0.000 2.679 211 R HA 0.174 4.510 4.340 -0.006 0.000 0.269 211 R C 1.234 177.440 176.300 -0.156 0.000 1.076 211 R CA -0.243 55.785 56.100 -0.120 0.000 1.160 211 R CB 0.199 30.457 30.300 -0.069 0.000 1.054 211 R HN 0.511 nan 8.270 nan 0.000 0.507 212 N N -0.025 118.497 118.700 -0.297 0.000 2.512 212 N HA -0.115 4.621 4.740 -0.006 0.000 0.183 212 N C 0.862 176.358 175.510 -0.024 0.000 1.073 212 N CA 1.171 53.995 53.050 -0.375 0.000 0.911 212 N CB -0.044 37.858 38.487 -0.976 0.000 0.964 212 N HN 0.555 nan 8.380 nan 0.000 0.447 213 S N -1.409 114.285 115.700 -0.010 0.000 2.515 213 S HA -0.005 4.462 4.470 -0.006 0.000 0.231 213 S C 1.011 175.908 174.600 0.494 0.000 0.987 213 S CA 0.149 58.480 58.200 0.219 0.000 0.936 213 S CB 0.021 63.206 63.200 -0.026 0.000 0.766 213 S HN 0.167 nan 8.310 nan 0.000 0.528 214 T N 0.322 115.084 114.554 0.347 0.000 2.863 214 T HA 0.313 4.659 4.350 -0.006 0.000 0.285 214 T C -0.273 174.500 174.700 0.122 0.000 1.009 214 T CA -0.711 61.598 62.100 0.347 0.000 0.989 214 T CB 1.249 70.249 68.868 0.221 0.000 1.004 214 T HN 0.265 nan 8.240 nan 0.000 0.455 215 H N 2.957 122.034 119.070 0.012 0.000 2.517 215 H HA 0.210 4.765 4.556 -0.002 0.000 0.282 215 H C 0.564 175.876 175.328 -0.026 0.000 1.023 215 H CA -0.047 55.873 56.048 -0.214 0.000 1.169 215 H CB 0.322 29.955 29.762 -0.215 0.000 1.454 215 H HN 0.776 nan 8.280 nan 0.000 0.556 216 E N 0.914 121.202 120.200 0.146 0.000 2.502 216 E HA 0.070 4.416 4.350 -0.006 0.000 0.261 216 E C -0.485 176.175 176.600 0.099 0.000 0.974 216 E CA 0.365 56.815 56.400 0.083 0.000 0.936 216 E CB 0.900 30.630 29.700 0.049 0.000 0.926 216 E HN 0.222 nan 8.360 nan 0.000 0.459 217 M N 1.917 121.547 119.600 0.051 0.000 2.691 217 M HA 0.398 4.874 4.480 -0.006 0.000 0.293 217 M C -1.421 174.892 176.300 0.021 0.000 1.259 217 M CA -0.982 54.412 55.300 0.156 0.000 0.827 217 M CB 2.010 34.714 32.600 0.174 0.000 1.753 217 M HN 0.487 nan 8.290 nan 0.000 0.465 218 Y N -0.092 120.332 120.300 0.207 0.000 2.341 218 Y HA 0.302 4.851 4.550 -0.001 0.000 0.338 218 Y C -0.945 175.069 175.900 0.189 0.000 0.965 218 Y CA -0.406 57.791 58.100 0.162 0.000 1.108 218 Y CB 1.194 39.644 38.460 -0.018 0.000 1.180 218 Y HN 0.577 nan 8.280 nan 0.000 0.458 219 W N 7.723 129.114 121.300 0.153 0.000 2.437 219 W HA 0.518 5.177 4.660 -0.001 0.000 0.312 219 W C -0.914 175.757 176.519 0.253 0.000 1.242 219 W CA -1.732 55.728 57.345 0.192 0.000 1.340 219 W CB -0.212 29.362 29.460 0.189 0.000 1.327 219 W HN 0.440 nan 8.180 nan 0.000 0.476 220 I N 2.907 123.549 120.570 0.119 0.000 2.648 220 I HA 0.511 4.677 4.170 -0.006 0.000 0.304 220 I C 1.220 176.964 176.117 -0.622 0.000 1.009 220 I CA -0.572 60.557 61.300 -0.286 0.000 1.114 220 I CB 1.968 39.796 38.000 -0.287 0.000 1.293 220 I HN 0.365 nan 8.210 nan 0.000 0.449 221 S N 1.816 116.791 115.700 -1.208 0.000 2.428 221 S HA 0.062 4.528 4.470 -0.006 0.000 0.230 221 S C 0.551 174.846 174.600 -0.509 0.000 1.014 221 S CA 0.409 57.761 58.200 -1.413 0.000 0.957 221 S CB -0.721 61.604 63.200 -1.459 0.000 0.784 221 S HN 0.759 nan 8.310 nan 0.000 0.499 222 N N 2.307 120.800 118.700 -0.345 0.000 2.699 222 N HA 0.631 5.367 4.740 -0.006 0.000 0.232 222 N C 0.101 175.559 175.510 -0.086 0.000 1.027 222 N CA 0.378 53.321 53.050 -0.178 0.000 0.920 222 N CB 0.850 39.238 38.487 -0.166 0.000 1.148 222 N HN 0.596 nan 8.380 nan 0.000 0.509 223 G N -0.766 108.016 108.800 -0.030 0.000 2.333 223 G HA2 0.083 4.040 3.960 -0.006 0.000 0.330 223 G HA3 0.083 4.040 3.960 -0.006 0.000 0.330 223 G C -0.434 174.508 174.900 0.070 0.000 1.465 223 G CA -0.356 44.757 45.100 0.021 0.000 0.996 223 G HN 0.244 nan 8.290 nan 0.000 0.655 224 T N -0.676 113.922 114.554 0.073 0.000 3.332 224 T HA 0.526 4.872 4.350 -0.006 0.000 0.304 224 T C 1.299 176.049 174.700 0.083 0.000 0.971 224 T CA 1.428 63.583 62.100 0.091 0.000 0.954 224 T CB -0.722 68.191 68.868 0.074 0.000 1.175 224 T HN 2.082 nan 8.240 nan 0.000 0.519 225 G N 2.121 110.970 108.800 0.081 0.000 2.905 225 G HA2 -0.011 3.945 3.960 -0.006 0.000 0.233 225 G HA3 -0.011 3.945 3.960 -0.006 0.000 0.233 225 G C 0.044 174.985 174.900 0.068 0.000 1.243 225 G CA -0.344 44.800 45.100 0.073 0.000 0.856 225 G HN 0.525 nan 8.290 nan 0.000 0.594 226 N N 0.794 119.527 118.700 0.056 0.000 2.430 226 N HA 0.023 4.759 4.740 -0.006 0.000 0.265 226 N C 1.649 177.188 175.510 0.048 0.000 1.100 226 N CA -0.727 52.351 53.050 0.046 0.000 0.961 226 N CB 0.573 39.083 38.487 0.039 0.000 1.075 226 N HN 0.225 nan 8.380 nan 0.000 0.478 227 I N 3.767 124.359 120.570 0.038 0.000 2.127 227 I HA -0.251 3.916 4.170 -0.006 0.000 0.241 227 I C 2.189 178.329 176.117 0.037 0.000 1.075 227 I CA 0.900 62.219 61.300 0.031 0.000 1.334 227 I CB -1.028 36.968 38.000 -0.007 0.000 1.040 227 I HN 0.361 nan 8.210 nan 0.000 0.405 228 V N 0.494 120.426 119.914 0.030 0.000 2.282 228 V HA -0.319 3.797 4.120 -0.006 0.000 0.249 228 V C 2.815 178.937 176.094 0.047 0.000 1.057 228 V CA 2.286 64.609 62.300 0.037 0.000 1.032 228 V CB -0.822 31.019 31.823 0.030 0.000 0.645 228 V HN 0.435 nan 8.190 nan 0.000 0.447 229 S N 0.237 115.964 115.700 0.044 0.000 2.356 229 S HA -0.216 4.250 4.470 -0.006 0.000 0.223 229 S C 2.336 176.969 174.600 0.054 0.000 1.032 229 S CA 2.156 60.383 58.200 0.046 0.000 1.005 229 S CB -0.423 62.802 63.200 0.042 0.000 0.867 229 S HN 0.852 nan 8.310 nan 0.000 0.449 230 S N 0.732 116.469 115.700 0.062 0.000 2.382 230 S HA -0.071 4.396 4.470 -0.006 0.000 0.228 230 S C 1.855 176.506 174.600 0.085 0.000 1.027 230 S CA 1.437 59.682 58.200 0.074 0.000 0.991 230 S CB -0.925 62.328 63.200 0.088 0.000 0.823 230 S HN 0.351 nan 8.310 nan 0.000 0.469 231 V N 3.250 123.222 119.914 0.097 0.000 2.307 231 V HA -0.151 3.965 4.120 -0.006 0.000 0.245 231 V C 2.585 178.768 176.094 0.149 0.000 1.045 231 V CA 1.989 64.376 62.300 0.146 0.000 1.024 231 V CB -1.090 30.806 31.823 0.121 0.000 0.651 231 V HN 0.479 nan 8.190 nan 0.000 0.449 232 N N -0.168 118.588 118.700 0.095 0.000 2.149 232 N HA -0.143 4.593 4.740 -0.006 0.000 0.188 232 N C 1.681 177.221 175.510 0.049 0.000 1.019 232 N CA 1.343 54.437 53.050 0.074 0.000 0.857 232 N CB -0.326 38.195 38.487 0.057 0.000 0.997 232 N HN 0.293 nan 8.380 nan 0.000 0.426 233 M N 0.157 119.780 119.600 0.038 0.000 2.254 233 M HA -0.002 4.474 4.480 -0.006 0.000 0.265 233 M C 2.025 178.307 176.300 -0.030 0.000 1.066 233 M CA 0.515 55.822 55.300 0.012 0.000 1.123 233 M CB -0.778 31.833 32.600 0.019 0.000 1.388 233 M HN -0.101 nan 8.290 nan 0.000 0.425 234 V N -0.287 119.601 119.914 -0.043 0.000 2.307 234 V HA -0.220 3.896 4.120 -0.006 0.000 0.245 234 V C 2.400 178.310 176.094 -0.306 0.000 1.045 234 V CA 1.798 63.984 62.300 -0.190 0.000 1.024 234 V CB -0.933 30.755 31.823 -0.226 0.000 0.651 234 V HN 0.411 nan 8.190 nan 0.000 0.449 235 S N -0.206 115.421 115.700 -0.122 0.000 2.374 235 S HA -0.246 4.220 4.470 -0.006 0.000 0.227 235 S C 2.078 176.647 174.600 -0.053 0.000 1.037 235 S CA 1.732 59.906 58.200 -0.044 0.000 1.024 235 S CB -0.352 62.932 63.200 0.140 0.000 0.861 235 S HN 0.548 nan 8.310 nan 0.000 0.456 236 R N 0.371 120.859 120.500 -0.020 0.000 2.075 236 R HA 0.001 4.337 4.340 -0.006 0.000 0.232 236 R C 2.396 178.683 176.300 -0.022 0.000 1.126 236 R CA 1.073 57.176 56.100 0.005 0.000 0.963 236 R CB -0.655 29.654 30.300 0.015 0.000 0.858 236 R HN 0.291 nan 8.270 nan 0.000 0.435 237 L N 1.365 122.543 121.223 -0.076 0.000 1.990 237 L HA -0.202 4.134 4.340 -0.006 0.000 0.213 237 L C 2.030 178.830 176.870 -0.117 0.000 1.072 237 L CA 1.796 56.577 54.840 -0.099 0.000 0.755 237 L CB -0.380 41.594 42.059 -0.141 0.000 0.889 237 L HN 0.128 nan 8.230 nan 0.000 0.432 238 L N -1.417 119.679 121.223 -0.211 0.000 2.093 238 L HA -0.199 4.137 4.340 -0.006 0.000 0.208 238 L C 2.514 179.365 176.870 -0.032 0.000 1.085 238 L CA 0.981 55.696 54.840 -0.208 0.000 0.755 238 L CB -0.542 41.169 42.059 -0.580 0.000 0.904 238 L HN 0.324 nan 8.230 nan 0.000 0.435 239 L N -0.054 121.223 121.223 0.090 0.000 2.046 239 L HA -0.224 4.112 4.340 -0.006 0.000 0.208 239 L C 2.345 179.351 176.870 0.226 0.000 1.077 239 L CA 1.474 56.488 54.840 0.289 0.000 0.747 239 L CB -0.522 41.702 42.059 0.274 0.000 0.896 239 L HN 0.358 nan 8.230 nan 0.000 0.432 240 N N 0.346 119.114 118.700 0.114 0.000 2.244 240 N HA -0.171 4.566 4.740 -0.006 0.000 0.183 240 N C 1.868 177.444 175.510 0.111 0.000 1.016 240 N CA 1.093 54.203 53.050 0.101 0.000 0.866 240 N CB 0.053 38.571 38.487 0.052 0.000 0.980 240 N HN 0.119 nan 8.380 nan 0.000 0.430 241 R N -1.052 119.495 120.500 0.077 0.000 2.285 241 R HA -0.048 4.288 4.340 -0.006 0.000 0.213 241 R C 1.232 177.701 176.300 0.281 0.000 1.068 241 R CA 0.548 56.713 56.100 0.108 0.000 1.004 241 R CB -0.297 29.997 30.300 -0.011 0.000 0.873 241 R HN 0.293 nan 8.270 nan 0.000 0.467 242 F N 0.535 120.661 119.950 0.294 0.000 2.134 242 F HA -0.182 4.341 4.527 -0.008 0.000 0.299 242 F C 2.767 178.622 175.800 0.093 0.000 1.097 242 F CA 1.823 59.872 58.000 0.082 0.000 1.264 242 F CB -0.627 38.312 39.000 -0.102 0.000 1.001 242 F HN 0.082 nan 8.300 nan 0.000 0.479 243 T N -2.746 111.972 114.554 0.274 0.000 3.015 243 T HA 0.157 4.503 4.350 -0.006 0.000 0.250 243 T C 0.848 175.624 174.700 0.126 0.000 1.057 243 T CA -0.219 61.981 62.100 0.167 0.000 1.066 243 T CB -0.568 68.376 68.868 0.127 0.000 0.959 243 T HN 0.161 nan 8.240 nan 0.000 0.488 244 M N 2.776 122.449 119.600 0.121 0.000 2.250 244 M HA 0.348 4.824 4.480 -0.006 0.000 0.325 244 M C 0.562 176.919 176.300 0.096 0.000 1.084 244 M CA -0.390 54.961 55.300 0.084 0.000 1.161 244 M CB -0.001 32.633 32.600 0.056 0.000 1.481 244 M HN 0.090 nan 8.290 nan 0.000 0.449 245 T N 0.185 114.784 114.554 0.075 0.000 2.928 245 T HA -0.003 4.344 4.350 -0.006 0.000 0.305 245 T C 0.050 174.816 174.700 0.110 0.000 1.035 245 T CA -0.092 62.062 62.100 0.090 0.000 1.145 245 T CB -0.026 68.881 68.868 0.065 0.000 0.963 245 T HN 0.786 nan 8.240 nan 0.000 0.545 246 H N 3.385 122.475 119.070 0.032 0.000 3.195 246 H HA 0.069 4.622 4.556 -0.007 0.000 0.302 246 H C 0.651 175.981 175.328 0.004 0.000 0.950 246 H CA 0.802 56.861 56.048 0.019 0.000 1.398 246 H CB 0.278 30.052 29.762 0.021 0.000 1.377 246 H HN 0.585 nan 8.280 nan 0.000 0.572 247 R N 5.136 125.482 120.500 -0.257 0.000 2.297 247 R HA 0.344 4.681 4.340 -0.006 0.000 0.308 247 R C 0.246 176.164 176.300 -0.637 0.000 1.029 247 R CA -0.868 55.016 56.100 -0.360 0.000 0.929 247 R CB 1.259 31.444 30.300 -0.193 0.000 1.046 247 R HN 0.562 nan 8.270 nan 0.000 0.461 248 R N 2.675 122.972 120.500 -0.339 0.000 2.679 248 R HA 0.064 4.400 4.340 -0.006 0.000 0.268 248 R C -1.986 174.213 176.300 -0.169 0.000 1.044 248 R CA -1.292 54.695 56.100 -0.189 0.000 1.105 248 R CB -0.093 30.193 30.300 -0.023 0.000 0.989 248 R HN 0.374 nan 8.270 nan 0.000 0.447 249 P HA -0.031 nan 4.420 nan 0.000 0.267 249 P C -0.619 176.631 177.300 -0.083 0.000 1.200 249 P CA 0.220 63.251 63.100 -0.114 0.000 0.772 249 P CB 0.385 32.033 31.700 -0.087 0.000 0.855 250 T N 3.644 118.148 114.554 -0.084 0.000 2.769 250 T HA 0.204 4.550 4.350 -0.006 0.000 0.293 250 T C 0.591 175.261 174.700 -0.050 0.000 0.931 250 T CA 0.264 62.328 62.100 -0.060 0.000 1.139 250 T CB -0.569 68.264 68.868 -0.059 0.000 0.881 250 T HN 0.140 nan 8.240 nan 0.000 0.532 251 I N 3.876 124.425 120.570 -0.035 0.000 2.331 251 I HA 0.282 4.448 4.170 -0.006 0.000 0.292 251 I C 0.660 176.766 176.117 -0.018 0.000 0.998 251 I CA -0.016 61.268 61.300 -0.026 0.000 1.267 251 I CB 1.062 39.051 38.000 -0.018 0.000 1.386 251 I HN 0.585 nan 8.210 nan 0.000 0.476 252 E N 4.734 124.924 120.200 -0.015 0.000 2.299 252 E HA 0.347 4.693 4.350 -0.006 0.000 0.265 252 E C -0.738 175.862 176.600 -0.000 0.000 0.911 252 E CA -1.217 55.179 56.400 -0.006 0.000 0.789 252 E CB 1.944 31.642 29.700 -0.005 0.000 1.246 252 E HN 0.344 nan 8.360 nan 0.000 0.427 253 K N 1.826 122.230 120.400 0.006 0.000 2.401 253 K HA -0.018 4.298 4.320 -0.006 0.000 0.278 253 K C -0.334 176.277 176.600 0.019 0.000 1.018 253 K CA -0.155 56.140 56.287 0.013 0.000 0.981 253 K CB 0.596 33.105 32.500 0.014 0.000 0.933 253 K HN 0.414 nan 8.250 nan 0.000 0.477 254 D N 2.000 122.418 120.400 0.029 0.000 2.360 254 D HA 0.013 4.649 4.640 -0.006 0.000 0.242 254 D C -0.297 176.035 176.300 0.053 0.000 1.184 254 D CA -0.379 53.645 54.000 0.040 0.000 0.930 254 D CB 0.933 41.767 40.800 0.057 0.000 1.161 254 D HN 0.291 nan 8.370 nan 0.000 0.447 255 V N 0.231 120.182 119.914 0.061 0.000 2.872 255 V HA 0.203 4.319 4.120 -0.006 0.000 0.307 255 V C 0.141 176.298 176.094 0.105 0.000 1.072 255 V CA -0.519 61.832 62.300 0.084 0.000 1.148 255 V CB 1.161 33.046 31.823 0.103 0.000 0.954 255 V HN 0.489 nan 8.190 nan 0.000 0.490 256 D N 3.457 123.921 120.400 0.106 0.000 2.392 256 D HA 0.336 4.972 4.640 -0.006 0.000 0.228 256 D C 0.395 176.771 176.300 0.127 0.000 1.074 256 D CA -0.412 53.658 54.000 0.117 0.000 0.838 256 D CB 1.248 42.109 40.800 0.102 0.000 1.067 256 D HN 0.625 nan 8.370 nan 0.000 0.511 257 L N 3.382 124.674 121.223 0.114 0.000 2.629 257 L HA 0.324 4.660 4.340 -0.006 0.000 0.230 257 L C 1.558 178.456 176.870 0.047 0.000 1.151 257 L CA -0.023 54.885 54.840 0.112 0.000 0.924 257 L CB -0.740 41.404 42.059 0.141 0.000 1.137 257 L HN 0.669 nan 8.230 nan 0.000 0.457 258 G N 0.963 109.739 108.800 -0.040 0.000 2.601 258 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.261 258 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.261 258 G C -0.364 174.307 174.900 -0.382 0.000 1.289 258 G CA -0.191 44.787 45.100 -0.202 0.000 0.920 258 G HN 0.639 nan 8.290 nan 0.000 0.571 259 A N -1.493 121.223 122.820 -0.175 0.000 2.594 259 A HA 1.170 5.486 4.320 -0.006 0.000 0.295 259 A C 0.845 178.540 177.584 0.186 0.000 1.071 259 A CA 1.244 53.233 52.037 -0.079 0.000 0.685 259 A CB 1.207 20.081 19.000 -0.209 0.000 1.285 259 A HN 3.231 nan 8.150 nan 0.000 0.405 260 G N -0.112 108.854 108.800 0.278 0.000 2.663 260 G HA2 0.438 4.395 3.960 -0.006 0.000 0.686 260 G HA3 0.438 4.395 3.960 -0.006 0.000 0.686 260 G C -0.042 175.054 174.900 0.326 0.000 1.288 260 G CA 0.205 45.516 45.100 0.350 0.000 0.836 260 G HN 2.397 nan 8.290 nan 0.000 0.584 261 T N -1.133 113.515 114.554 0.158 0.000 2.828 261 T HA 0.710 5.056 4.350 -0.006 0.000 0.290 261 T C 0.817 175.408 174.700 -0.182 0.000 1.019 261 T CA 0.032 62.004 62.100 -0.213 0.000 1.031 261 T CB 1.577 70.303 68.868 -0.236 0.000 1.001 261 T HN 0.793 nan 8.240 nan 0.000 0.531 262 R N 0.000 120.280 120.500 -0.366 0.000 2.786 262 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 262 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 262 R CB 0.000 30.039 30.300 -0.435 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535