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 1je1_1_E DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXXTKEELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.022 0.000 1.280 2 N CA 0.000 53.060 53.050 0.017 0.000 0.885 2 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 P HA 0.073 nan 4.420 nan 0.000 0.266 3 P C 0.964 178.280 177.300 0.027 0.000 1.195 3 P CA -0.371 62.758 63.100 0.049 0.000 0.768 3 P CB 0.661 32.389 31.700 0.047 0.000 0.838 4 V N -1.226 118.699 119.914 0.020 0.000 3.578 4 V HA 0.137 4.257 4.120 -0.000 0.000 0.290 4 V C 0.754 176.697 176.094 -0.251 0.000 1.376 4 V CA 0.805 63.032 62.300 -0.122 0.000 1.083 4 V CB -0.866 30.838 31.823 -0.199 0.000 0.911 4 V HN 0.500 nan 8.190 nan 0.000 0.433 5 H N 0.133 119.228 119.070 0.042 0.000 2.373 5 H HA 0.491 5.047 4.556 -0.000 0.000 0.290 5 H C 0.558 175.942 175.328 0.093 0.000 0.989 5 H CA 0.267 56.372 56.048 0.095 0.000 1.250 5 H CB 0.451 30.261 29.762 0.081 0.000 1.477 5 H HN 0.221 nan 8.280 nan 0.000 0.551 6 I N 3.010 123.672 120.570 0.153 0.000 2.281 6 I HA 0.043 4.213 4.170 -0.000 0.000 0.293 6 I C 0.306 176.452 176.117 0.048 0.000 1.085 6 I CA 0.339 61.686 61.300 0.078 0.000 1.257 6 I CB 0.519 38.527 38.000 0.014 0.000 1.430 6 I HN 0.348 nan 8.210 nan 0.000 0.489 7 L N 4.947 126.194 121.223 0.039 0.000 2.627 7 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 7 L C 1.419 178.292 176.870 0.005 0.000 1.150 7 L CA -0.131 54.719 54.840 0.017 0.000 0.917 7 L CB -0.350 41.716 42.059 0.010 0.000 1.104 7 L HN 0.613 nan 8.230 nan 0.000 0.445 8 A N 0.690 123.512 122.820 0.003 0.000 2.466 8 A HA 0.220 4.540 4.320 -0.000 0.000 0.238 8 A C 0.393 177.975 177.584 -0.004 0.000 1.074 8 A CA -0.062 51.970 52.037 -0.007 0.000 0.774 8 A CB 0.297 19.290 19.000 -0.012 0.000 1.015 8 A HN 0.088 nan 8.150 nan 0.000 0.498 9 K N 1.553 121.949 120.400 -0.006 0.000 2.154 9 K HA 0.196 4.516 4.320 -0.000 0.000 0.264 9 K C -0.214 176.384 176.600 -0.004 0.000 1.008 9 K CA -0.324 55.961 56.287 -0.004 0.000 0.937 9 K CB 0.678 33.176 32.500 -0.004 0.000 1.002 9 K HN 0.627 nan 8.250 nan 0.000 0.469 10 K N 0.353 120.752 120.400 -0.002 0.000 2.447 10 K HA 0.076 4.396 4.320 -0.000 0.000 0.281 10 K C 0.918 177.515 176.600 -0.005 0.000 1.031 10 K CA 0.970 57.255 56.287 -0.003 0.000 1.019 10 K CB 0.110 32.611 32.500 0.001 0.000 0.918 10 K HN 0.907 nan 8.250 nan 0.000 0.476 11 G N 2.875 111.670 108.800 -0.008 0.000 2.238 11 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 11 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 11 G C 0.666 175.561 174.900 -0.009 0.000 0.996 11 G CA -0.150 44.945 45.100 -0.009 0.000 0.632 11 G HN 0.679 nan 8.290 nan 0.000 0.503 12 E N -0.266 119.928 120.200 -0.009 0.000 2.478 12 E HA 0.324 4.674 4.350 -0.000 0.000 0.194 12 E C 0.203 176.796 176.600 -0.012 0.000 1.045 12 E CA 0.350 56.745 56.400 -0.008 0.000 0.868 12 E CB 0.753 30.447 29.700 -0.009 0.000 0.885 12 E HN 0.318 nan 8.360 nan 0.000 0.505 13 V N 1.467 121.370 119.914 -0.019 0.000 2.448 13 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 13 V C 0.069 176.137 176.094 -0.044 0.000 1.025 13 V CA -0.804 61.478 62.300 -0.028 0.000 0.859 13 V CB 1.438 33.242 31.823 -0.031 0.000 0.988 13 V HN 0.108 nan 8.190 nan 0.000 0.431 14 A N 3.277 126.066 122.820 -0.053 0.000 2.313 14 A HA 0.438 4.758 4.320 -0.000 0.000 0.261 14 A C 1.000 178.509 177.584 -0.125 0.000 1.090 14 A CA -0.196 51.799 52.037 -0.070 0.000 0.807 14 A CB 0.278 19.244 19.000 -0.057 0.000 1.055 14 A HN 0.921 nan 8.150 nan 0.000 0.492 15 E N 0.034 120.158 120.200 -0.125 0.000 2.152 15 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 15 E C 0.080 176.522 176.600 -0.263 0.000 0.983 15 E CA 0.759 57.053 56.400 -0.178 0.000 0.818 15 E CB 0.040 29.669 29.700 -0.119 0.000 0.758 15 E HN 0.525 nan 8.360 nan 0.000 0.467 16 R N 0.983 121.366 120.500 -0.195 0.000 2.229 16 R HA 0.356 4.696 4.340 -0.000 0.000 0.328 16 R C -1.022 175.164 176.300 -0.191 0.000 1.009 16 R CA -0.304 55.676 56.100 -0.200 0.000 0.864 16 R CB 1.744 31.973 30.300 -0.119 0.000 1.085 16 R HN -0.148 nan 8.270 nan 0.000 0.453 17 V N 4.673 124.448 119.914 -0.231 0.000 2.638 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 17 V C -0.566 175.529 176.094 0.002 0.000 1.052 17 V CA -0.891 61.344 62.300 -0.108 0.000 0.885 17 V CB 2.172 33.940 31.823 -0.091 0.000 0.999 17 V HN 0.636 nan 8.190 nan 0.000 0.424 18 L N 6.299 127.536 121.223 0.024 0.000 2.265 18 L HA 0.735 5.075 4.340 -0.000 0.000 0.289 18 L C -0.373 176.566 176.870 0.115 0.000 1.033 18 L CA -0.525 54.349 54.840 0.056 0.000 0.814 18 L CB 1.332 43.387 42.059 -0.006 0.000 1.203 18 L HN 0.689 nan 8.230 nan 0.000 0.423 19 V N 4.395 124.412 119.914 0.172 0.000 2.483 19 V HA 0.796 4.916 4.120 -0.000 0.000 0.295 19 V C -0.319 175.866 176.094 0.152 0.000 1.035 19 V CA -0.488 61.922 62.300 0.184 0.000 0.896 19 V CB 1.469 33.450 31.823 0.262 0.000 0.986 19 V HN 0.562 nan 8.190 nan 0.000 0.447 20 V N 1.616 121.510 119.914 -0.032 0.000 2.962 20 V HA 0.898 5.018 4.120 -0.000 0.000 0.313 20 V C 0.958 176.644 176.094 -0.680 0.000 1.099 20 V CA 0.197 62.382 62.300 -0.191 0.000 0.971 20 V CB 1.403 33.206 31.823 -0.033 0.000 1.028 20 V HN 0.998 nan 8.190 nan 0.000 0.430 21 G N 0.570 108.956 108.800 -0.690 0.000 2.408 21 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.215 21 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.215 21 G C 0.361 175.130 174.900 -0.219 0.000 1.156 21 G CA 0.854 45.586 45.100 -0.612 0.000 0.793 21 G HN 0.825 nan 8.290 nan 0.000 0.535 22 D N 0.239 120.556 120.400 -0.139 0.000 2.295 22 D HA 0.299 4.939 4.640 -0.000 0.000 0.248 22 D C -1.446 174.837 176.300 -0.028 0.000 1.154 22 D CA -2.422 51.538 54.000 -0.066 0.000 0.857 22 D CB 1.943 42.712 40.800 -0.053 0.000 1.117 22 D HN -0.055 nan 8.370 nan 0.000 0.468 23 P HA -0.028 nan 4.420 nan 0.000 0.218 23 P C 1.276 178.608 177.300 0.054 0.000 1.148 23 P CA 0.976 64.099 63.100 0.038 0.000 0.822 23 P CB 0.249 31.957 31.700 0.013 0.000 0.784 24 G N -0.344 108.469 108.800 0.021 0.000 2.432 24 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 24 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 24 G C 1.765 176.675 174.900 0.016 0.000 1.135 24 G CA 0.442 45.553 45.100 0.019 0.000 0.767 24 G HN 0.220 nan 8.290 nan 0.000 0.550 25 R N 0.222 120.730 120.500 0.012 0.000 2.090 25 R HA 0.156 4.496 4.340 -0.000 0.000 0.228 25 R C 2.905 179.220 176.300 0.026 0.000 1.110 25 R CA 1.133 57.243 56.100 0.016 0.000 0.973 25 R CB -0.262 30.043 30.300 0.009 0.000 0.869 25 R HN 0.273 nan 8.270 nan 0.000 0.440 26 A N 1.334 124.185 122.820 0.052 0.000 1.883 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 26 A C 2.162 179.728 177.584 -0.030 0.000 1.186 26 A CA 1.578 53.671 52.037 0.093 0.000 0.624 26 A CB -0.649 18.478 19.000 0.212 0.000 0.822 26 A HN 0.366 nan 8.150 nan 0.000 0.444 27 R N -0.749 119.752 120.500 0.002 0.000 2.073 27 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 27 R C 2.096 178.255 176.300 -0.234 0.000 1.134 27 R CA 1.867 57.849 56.100 -0.197 0.000 0.952 27 R CB -0.496 29.822 30.300 0.029 0.000 0.850 27 R HN 0.432 nan 8.270 nan 0.000 0.433 28 L N 1.268 122.432 121.223 -0.099 0.000 2.017 28 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 28 L C 2.101 178.923 176.870 -0.080 0.000 1.073 28 L CA 1.642 56.440 54.840 -0.069 0.000 0.745 28 L CB -0.307 41.741 42.059 -0.018 0.000 0.894 28 L HN 0.240 nan 8.230 nan 0.000 0.432 29 L N -0.660 120.522 121.223 -0.068 0.000 2.376 29 L HA -0.089 4.250 4.340 -0.000 0.000 0.219 29 L C 2.519 179.324 176.870 -0.108 0.000 1.133 29 L CA 0.952 55.761 54.840 -0.051 0.000 0.816 29 L CB -0.772 41.288 42.059 0.002 0.000 0.933 29 L HN 0.487 nan 8.230 nan 0.000 0.449 30 S N -0.989 114.570 115.700 -0.236 0.000 2.442 30 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 30 S C 1.979 176.482 174.600 -0.162 0.000 1.007 30 S CA 1.348 59.371 58.200 -0.296 0.000 0.965 30 S CB -0.852 61.875 63.200 -0.789 0.000 0.773 30 S HN 0.577 nan 8.310 nan 0.000 0.504 31 T N -0.039 114.438 114.554 -0.129 0.000 3.098 31 T HA 0.200 4.550 4.350 -0.000 0.000 0.266 31 T C 1.454 176.143 174.700 -0.018 0.000 1.145 31 T CA 0.507 62.569 62.100 -0.065 0.000 1.092 31 T CB -0.627 68.210 68.868 -0.052 0.000 0.908 31 T HN 0.443 nan 8.240 nan 0.000 0.526 32 L N -0.177 121.044 121.223 -0.004 0.000 2.509 32 L HA 0.388 4.728 4.340 -0.000 0.000 0.222 32 L C 0.828 177.780 176.870 0.137 0.000 1.123 32 L CA 0.043 54.921 54.840 0.063 0.000 0.856 32 L CB -0.151 41.939 42.059 0.051 0.000 0.985 32 L HN 0.269 nan 8.230 nan 0.000 0.456 33 L N -0.317 120.953 121.223 0.080 0.000 2.399 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 33 L C 0.036 176.943 176.870 0.061 0.000 1.089 33 L CA -0.496 54.411 54.840 0.112 0.000 0.802 33 L CB 0.919 43.020 42.059 0.069 0.000 1.180 33 L HN 0.063 nan 8.230 nan 0.000 0.454 34 Q N 1.444 121.277 119.800 0.055 0.000 2.274 34 Q HA 0.146 4.486 4.340 -0.000 0.000 0.256 34 Q C -0.132 175.883 176.000 0.025 0.000 0.927 34 Q CA -0.239 55.574 55.803 0.018 0.000 0.939 34 Q CB 0.825 29.560 28.738 -0.005 0.000 1.201 34 Q HN 0.564 nan 8.270 nan 0.000 0.426 35 N N 1.880 120.592 118.700 0.019 0.000 2.714 35 N HA -0.132 4.608 4.740 -0.000 0.000 0.253 35 N C -2.451 173.085 175.510 0.043 0.000 1.024 35 N CA -0.680 52.385 53.050 0.025 0.000 0.726 35 N CB -0.149 38.349 38.487 0.019 0.000 0.908 35 N HN 0.336 nan 8.380 nan 0.000 0.542 36 P HA 0.128 nan 4.420 nan 0.000 0.268 36 P C -0.690 176.687 177.300 0.127 0.000 1.204 36 P CA 0.476 63.630 63.100 0.089 0.000 0.768 36 P CB 0.681 32.413 31.700 0.053 0.000 0.842 37 K N 2.576 123.069 120.400 0.154 0.000 2.397 37 K HA 0.371 4.691 4.320 -0.000 0.000 0.253 37 K C -0.845 175.825 176.600 0.116 0.000 0.932 37 K CA -1.065 55.296 56.287 0.123 0.000 0.795 37 K CB 2.010 34.546 32.500 0.060 0.000 1.159 37 K HN 0.321 nan 8.250 nan 0.000 0.424 38 L N 3.497 124.747 121.223 0.046 0.000 2.407 38 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 38 L C 1.012 177.791 176.870 -0.152 0.000 1.110 38 L CA 0.632 55.337 54.840 -0.225 0.000 0.863 38 L CB 0.317 42.239 42.059 -0.227 0.000 1.207 38 L HN 0.791 nan 8.230 nan 0.000 0.454 39 T N 0.743 115.202 114.554 -0.159 0.000 3.060 39 T HA 0.269 4.619 4.350 -0.000 0.000 0.249 39 T C 0.537 175.187 174.700 -0.083 0.000 1.079 39 T CA 0.140 62.189 62.100 -0.085 0.000 1.013 39 T CB -0.420 68.420 68.868 -0.047 0.000 0.975 39 T HN 0.585 nan 8.240 nan 0.000 0.518 40 N N 0.538 119.163 118.700 -0.126 0.000 2.710 40 N HA 0.227 4.967 4.740 -0.000 0.000 0.257 40 N C -0.466 174.990 175.510 -0.089 0.000 1.140 40 N CA -0.532 52.475 53.050 -0.072 0.000 0.953 40 N CB 1.508 39.983 38.487 -0.020 0.000 1.664 40 N HN 0.269 nan 8.380 nan 0.000 0.497 41 E N 0.860 121.035 120.200 -0.042 0.000 2.712 41 E HA 0.143 4.493 4.350 -0.000 0.000 0.221 41 E C -0.633 175.964 176.600 -0.005 0.000 0.943 41 E CA -0.463 55.915 56.400 -0.037 0.000 1.259 41 E CB -0.074 29.594 29.700 -0.054 0.000 1.167 41 E HN 0.429 nan 8.360 nan 0.000 0.569 42 N N 2.249 120.965 118.700 0.026 0.000 2.412 42 N HA -0.044 4.696 4.740 -0.000 0.000 0.254 42 N C -0.041 175.501 175.510 0.053 0.000 1.232 42 N CA 0.679 53.751 53.050 0.037 0.000 0.880 42 N CB 0.262 38.783 38.487 0.057 0.000 1.076 42 N HN 0.254 nan 8.380 nan 0.000 0.458 43 R N 2.008 122.496 120.500 -0.020 0.000 3.946 43 R HA -0.233 4.107 4.340 -0.000 0.000 0.329 43 R C 0.936 177.019 176.300 -0.362 0.000 1.209 43 R CA 0.826 56.849 56.100 -0.127 0.000 0.909 43 R CB -2.030 28.270 30.300 -0.000 0.000 1.355 43 R HN 1.012 nan 8.270 nan 0.000 0.539 44 G N -0.771 107.896 108.800 -0.222 0.000 2.179 44 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 44 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 44 G C 0.171 174.943 174.900 -0.214 0.000 0.977 44 G CA 0.292 45.250 45.100 -0.237 0.000 0.641 44 G HN 0.364 nan 8.290 nan 0.000 0.533 45 F N 2.131 122.080 119.950 -0.002 0.000 2.652 45 F HA 0.422 4.949 4.527 -0.000 0.000 0.352 45 F C 1.397 177.177 175.800 -0.033 0.000 1.259 45 F CA -0.717 57.279 58.000 -0.006 0.000 1.249 45 F CB 0.137 39.144 39.000 0.013 0.000 1.628 45 F HN -0.012 nan 8.300 nan 0.000 0.654 46 L N 3.026 124.311 121.223 0.104 0.000 2.499 46 L HA 0.181 4.521 4.340 -0.000 0.000 0.273 46 L C -0.089 176.758 176.870 -0.039 0.000 1.195 46 L CA -0.240 54.587 54.840 -0.023 0.000 0.882 46 L CB 0.226 42.299 42.059 0.022 0.000 1.133 46 L HN 0.132 nan 8.230 nan 0.000 0.483 47 V N 3.920 123.707 119.914 -0.211 0.000 2.577 47 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 47 V C -0.857 175.049 176.094 -0.314 0.000 1.042 47 V CA -0.622 61.601 62.300 -0.128 0.000 0.872 47 V CB 1.801 33.594 31.823 -0.050 0.000 0.998 47 V HN 0.408 nan 8.190 nan 0.000 0.423 48 Y N 1.517 121.830 120.300 0.023 0.000 2.468 48 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 48 Y C 0.505 176.411 175.900 0.009 0.000 1.021 48 Y CA -0.702 57.408 58.100 0.016 0.000 1.079 48 Y CB 2.549 41.019 38.460 0.017 0.000 1.226 48 Y HN 0.527 nan 8.280 nan 0.000 0.460 49 T N 1.405 116.050 114.554 0.153 0.000 2.881 49 T HA 0.753 5.103 4.350 -0.000 0.000 0.290 49 T C -0.125 174.626 174.700 0.084 0.000 1.000 49 T CA -0.702 61.450 62.100 0.086 0.000 0.978 49 T CB 1.687 70.579 68.868 0.040 0.000 0.997 49 T HN 0.988 nan 8.240 nan 0.000 0.443 50 G N 1.876 110.716 108.800 0.067 0.000 2.677 50 G HA2 0.674 4.634 3.960 -0.000 0.000 0.283 50 G HA3 0.674 4.634 3.960 -0.000 0.000 0.283 50 G C -1.784 173.149 174.900 0.056 0.000 1.221 50 G CA -0.739 44.397 45.100 0.060 0.000 0.851 50 G HN 0.574 nan 8.290 nan 0.000 0.504 51 K N -1.001 119.437 120.400 0.064 0.000 2.340 51 K HA 0.656 4.976 4.320 -0.000 0.000 0.244 51 K C -2.097 174.586 176.600 0.138 0.000 0.973 51 K CA -0.802 55.528 56.287 0.072 0.000 0.828 51 K CB 2.835 35.354 32.500 0.032 0.000 1.226 51 K HN 0.541 nan 8.250 nan 0.000 0.437 52 Y N 1.030 121.314 120.300 -0.027 0.000 2.376 52 Y HA 0.093 4.642 4.550 -0.000 0.000 0.321 52 Y C -0.937 174.942 175.900 -0.035 0.000 1.189 52 Y CA -0.677 57.403 58.100 -0.034 0.000 1.069 52 Y CB 1.145 39.581 38.460 -0.040 0.000 1.292 52 Y HN 0.748 nan 8.280 nan 0.000 0.430 53 N N 4.037 122.583 118.700 -0.257 0.000 2.716 53 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 53 N C 0.883 176.377 175.510 -0.026 0.000 1.033 53 N CA 2.183 55.154 53.050 -0.132 0.000 0.727 53 N CB -1.062 37.411 38.487 -0.024 0.000 0.950 53 N HN 1.527 nan 8.380 nan 0.000 0.541 54 G N -2.119 106.663 108.800 -0.029 0.000 2.179 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 54 G C -0.221 174.683 174.900 0.008 0.000 0.977 54 G CA 0.659 45.752 45.100 -0.011 0.000 0.641 54 G HN 0.454 nan 8.290 nan 0.000 0.533 55 E N 0.158 120.377 120.200 0.032 0.000 2.299 55 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 55 E C -0.309 176.312 176.600 0.034 0.000 0.911 55 E CA -0.458 55.958 56.400 0.027 0.000 0.789 55 E CB 1.338 31.054 29.700 0.027 0.000 1.246 55 E HN 0.073 nan 8.360 nan 0.000 0.427 56 T N 0.898 115.460 114.554 0.013 0.000 2.869 56 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 56 T C -0.153 174.548 174.700 0.001 0.000 0.987 56 T CA -0.313 61.794 62.100 0.012 0.000 1.109 56 T CB 0.555 69.422 68.868 -0.002 0.000 0.932 56 T HN 0.114 nan 8.240 nan 0.000 0.518 57 V N 2.290 122.209 119.914 0.009 0.000 2.971 57 V HA 0.570 4.689 4.120 -0.000 0.000 0.309 57 V C -0.406 175.687 176.094 -0.001 0.000 1.130 57 V CA -0.924 61.367 62.300 -0.015 0.000 0.964 57 V CB 2.672 34.479 31.823 -0.026 0.000 1.029 57 V HN 0.897 nan 8.190 nan 0.000 0.427 58 S N 3.135 118.826 115.700 -0.014 0.000 2.568 58 S HA 0.773 5.243 4.470 -0.000 0.000 0.302 58 S C -0.748 173.874 174.600 0.037 0.000 1.082 58 S CA -0.531 57.682 58.200 0.021 0.000 1.009 58 S CB 1.696 64.899 63.200 0.005 0.000 1.069 58 S HN 0.540 nan 8.310 nan 0.000 0.500 59 I N 2.106 122.732 120.570 0.094 0.000 2.410 59 I HA 0.605 4.775 4.170 -0.000 0.000 0.286 59 I C -0.232 175.973 176.117 0.147 0.000 1.009 59 I CA -0.501 60.866 61.300 0.111 0.000 1.111 59 I CB 1.484 39.554 38.000 0.116 0.000 1.262 59 I HN 0.670 nan 8.210 nan 0.000 0.443 60 A N 4.203 127.091 122.820 0.113 0.000 2.374 60 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 60 A C -0.357 177.276 177.584 0.081 0.000 1.094 60 A CA -0.513 51.583 52.037 0.097 0.000 0.765 60 A CB 1.433 20.476 19.000 0.072 0.000 1.268 60 A HN 0.563 nan 8.150 nan 0.000 0.438 61 T N 1.483 116.097 114.554 0.099 0.000 2.806 61 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 61 T C 0.578 175.364 174.700 0.142 0.000 0.966 61 T CA 0.271 62.424 62.100 0.089 0.000 1.060 61 T CB 0.411 69.385 68.868 0.177 0.000 0.927 61 T HN 0.834 nan 8.240 nan 0.000 0.485 62 H N 0.338 119.480 119.070 0.119 0.000 2.893 62 H HA 0.543 5.099 4.556 -0.000 0.000 0.270 62 H C 0.972 176.406 175.328 0.177 0.000 1.095 62 H CA -0.288 55.772 56.048 0.021 0.000 1.186 62 H CB -0.290 29.423 29.762 -0.082 0.000 1.562 62 H HN 0.941 nan 8.280 nan 0.000 0.536 63 G N 0.696 109.724 108.800 0.381 0.000 2.698 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 63 G C -0.569 174.500 174.900 0.281 0.000 1.352 63 G CA -0.182 45.112 45.100 0.323 0.000 0.879 63 G HN 0.402 nan 8.290 nan 0.000 0.567 64 I N 1.835 122.497 120.570 0.153 0.000 2.404 64 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 64 I C 0.840 176.987 176.117 0.050 0.000 0.992 64 I CA 0.390 61.744 61.300 0.091 0.000 1.149 64 I CB 1.102 39.114 38.000 0.020 0.000 1.315 64 I HN 2.088 nan 8.210 nan 0.000 0.446 65 G N 3.608 112.412 108.800 0.007 0.000 2.629 65 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 65 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 65 G C 0.499 175.344 174.900 -0.093 0.000 1.232 65 G CA -0.437 44.641 45.100 -0.036 0.000 0.803 65 G HN 0.938 nan 8.290 nan 0.000 0.638 66 G N 0.457 109.189 108.800 -0.114 0.000 2.446 66 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 66 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 66 G C 0.138 174.944 174.900 -0.156 0.000 1.168 66 G CA 2.081 47.077 45.100 -0.174 0.000 0.771 66 G HN 0.692 nan 8.290 nan 0.000 0.551 67 P HA -0.082 nan 4.420 nan 0.000 0.216 67 P C 2.279 179.529 177.300 -0.082 0.000 1.150 67 P CA 1.749 64.803 63.100 -0.077 0.000 0.837 67 P CB -0.027 31.649 31.700 -0.040 0.000 0.786 68 S N -1.173 114.494 115.700 -0.055 0.000 2.357 68 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 68 S C 1.853 176.369 174.600 -0.139 0.000 1.031 68 S CA 0.718 58.901 58.200 -0.029 0.000 0.982 68 S CB -0.935 62.329 63.200 0.108 0.000 0.853 68 S HN -0.008 nan 8.310 nan 0.000 0.458 69 I N 1.089 121.553 120.570 -0.178 0.000 2.394 69 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 69 I C 2.329 178.281 176.117 -0.275 0.000 1.136 69 I CA 1.081 62.209 61.300 -0.286 0.000 1.425 69 I CB -0.445 37.258 38.000 -0.494 0.000 1.079 69 I HN 0.403 nan 8.210 nan 0.000 0.425 70 A N 1.147 123.839 122.820 -0.214 0.000 1.877 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 70 A C 2.205 179.712 177.584 -0.128 0.000 1.186 70 A CA 1.751 53.700 52.037 -0.145 0.000 0.620 70 A CB -0.850 18.118 19.000 -0.053 0.000 0.822 70 A HN 0.498 nan 8.150 nan 0.000 0.443 71 I N -0.576 119.882 120.570 -0.187 0.000 2.179 71 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 71 I C 2.380 178.310 176.117 -0.311 0.000 1.088 71 I CA 1.177 62.321 61.300 -0.260 0.000 1.357 71 I CB -0.250 37.479 38.000 -0.452 0.000 1.051 71 I HN 0.166 nan 8.210 nan 0.000 0.409 72 V N 0.954 120.624 119.914 -0.406 0.000 2.295 72 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 72 V C 2.366 178.269 176.094 -0.318 0.000 1.049 72 V CA 1.693 63.740 62.300 -0.422 0.000 1.024 72 V CB -0.489 31.039 31.823 -0.491 0.000 0.648 72 V HN 0.347 nan 8.190 nan 0.000 0.447 73 L N -0.471 120.525 121.223 -0.378 0.000 2.012 73 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 73 L C 2.762 179.369 176.870 -0.437 0.000 1.073 73 L CA 1.611 56.084 54.840 -0.612 0.000 0.748 73 L CB -0.741 40.910 42.059 -0.679 0.000 0.891 73 L HN 0.343 nan 8.230 nan 0.000 0.431 74 E N 0.249 120.374 120.200 -0.125 0.000 2.085 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 74 E C 2.049 178.658 176.600 0.015 0.000 0.994 74 E CA 1.507 57.955 56.400 0.081 0.000 0.801 74 E CB -0.143 29.637 29.700 0.134 0.000 0.743 74 E HN 0.611 nan 8.360 nan 0.000 0.453 75 E N 0.419 120.592 120.200 -0.045 0.000 2.152 75 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 75 E C 2.378 178.960 176.600 -0.029 0.000 0.983 75 E CA 0.327 56.717 56.400 -0.017 0.000 0.818 75 E CB -0.049 29.644 29.700 -0.012 0.000 0.758 75 E HN 0.207 nan 8.360 nan 0.000 0.467 76 L N 0.762 121.946 121.223 -0.065 0.000 2.083 76 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 76 L C 2.593 179.449 176.870 -0.025 0.000 1.083 76 L CA 0.960 55.788 54.840 -0.020 0.000 0.752 76 L CB -0.429 41.670 42.059 0.067 0.000 0.899 76 L HN 0.131 nan 8.230 nan 0.000 0.433 77 A N -0.192 122.587 122.820 -0.067 0.000 1.930 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 77 A C 2.260 179.863 177.584 0.032 0.000 1.175 77 A CA 1.517 53.510 52.037 -0.073 0.000 0.627 77 A CB -0.449 18.473 19.000 -0.131 0.000 0.815 77 A HN 0.356 nan 8.150 nan 0.000 0.443 78 M N -0.706 118.924 119.600 0.051 0.000 2.374 78 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 78 M C 1.135 177.453 176.300 0.030 0.000 1.067 78 M CA 0.975 56.310 55.300 0.059 0.000 1.103 78 M CB -0.236 32.400 32.600 0.060 0.000 1.402 78 M HN 0.293 nan 8.290 nan 0.000 0.444 79 L N -0.968 120.260 121.223 0.008 0.000 2.628 79 L HA 0.264 4.604 4.340 -0.000 0.000 0.229 79 L C 1.252 178.111 176.870 -0.019 0.000 1.137 79 L CA 0.152 54.990 54.840 -0.004 0.000 0.909 79 L CB 0.043 42.097 42.059 -0.009 0.000 1.137 79 L HN 0.559 nan 8.230 nan 0.000 0.470 80 G N -0.357 108.428 108.800 -0.025 0.000 2.229 80 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.189 80 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.189 80 G C 0.342 175.179 174.900 -0.105 0.000 1.000 80 G CA -0.196 44.877 45.100 -0.045 0.000 0.663 80 G HN 0.377 nan 8.290 nan 0.000 0.493 81 A N 0.538 123.261 122.820 -0.162 0.000 2.401 81 A HA 0.659 4.979 4.320 -0.000 0.000 0.259 81 A C 0.838 178.137 177.584 -0.475 0.000 1.103 81 A CA 0.901 52.718 52.037 -0.366 0.000 0.789 81 A CB 0.278 19.022 19.000 -0.427 0.000 1.035 81 A HN 1.240 nan 8.150 nan 0.000 0.491 82 N N -0.236 118.125 118.700 -0.565 0.000 2.036 82 N HA 0.157 4.897 4.740 -0.000 0.000 0.228 82 N C -1.062 174.252 175.510 -0.328 0.000 1.368 82 N CA 0.092 52.939 53.050 -0.339 0.000 0.846 82 N CB 0.596 39.057 38.487 -0.043 0.000 1.145 82 N HN 0.248 nan 8.380 nan 0.000 0.502 83 V N 1.553 121.106 119.914 -0.602 0.000 2.443 83 V HA 0.551 4.671 4.120 -0.000 0.000 0.293 83 V C -1.528 174.239 176.094 -0.545 0.000 1.021 83 V CA -0.578 61.517 62.300 -0.340 0.000 0.848 83 V CB 0.882 32.595 31.823 -0.184 0.000 0.998 83 V HN 0.057 nan 8.190 nan 0.000 0.424 84 F N 4.902 124.849 119.950 -0.004 0.000 2.529 84 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 84 F C -0.043 175.785 175.800 0.047 0.000 1.118 84 F CA -0.712 57.284 58.000 -0.006 0.000 0.915 84 F CB 1.933 40.915 39.000 -0.030 0.000 1.161 84 F HN 0.216 nan 8.300 nan 0.000 0.445 85 I N 3.270 123.969 120.570 0.215 0.000 2.439 85 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 85 I C -0.334 175.899 176.117 0.194 0.000 1.023 85 I CA -0.708 60.697 61.300 0.175 0.000 1.100 85 I CB 1.864 39.918 38.000 0.090 0.000 1.238 85 I HN 0.586 nan 8.210 nan 0.000 0.445 86 R N 5.422 126.047 120.500 0.208 0.000 2.390 86 R HA 0.246 4.586 4.340 -0.000 0.000 0.291 86 R C -1.676 174.790 176.300 0.276 0.000 1.070 86 R CA -0.151 56.080 56.100 0.218 0.000 1.014 86 R CB 0.826 31.209 30.300 0.139 0.000 1.007 86 R HN 0.514 nan 8.270 nan 0.000 0.466 87 Y N 3.931 124.298 120.300 0.111 0.000 2.363 87 Y HA 0.515 5.065 4.550 -0.000 0.000 0.325 87 Y C -0.527 175.431 175.900 0.097 0.000 0.984 87 Y CA -0.571 57.590 58.100 0.103 0.000 1.248 87 Y CB 1.290 39.803 38.460 0.088 0.000 1.116 87 Y HN 0.802 nan 8.280 nan 0.000 0.470 88 G N 2.083 110.834 108.800 -0.082 0.000 3.222 88 G HA2 0.600 4.560 3.960 -0.000 0.000 0.263 88 G HA3 0.600 4.560 3.960 -0.000 0.000 0.263 88 G C -0.948 173.846 174.900 -0.177 0.000 1.312 88 G CA -0.602 44.424 45.100 -0.125 0.000 0.934 88 G HN 0.573 nan 8.290 nan 0.000 0.577 89 T N -3.152 111.349 114.554 -0.088 0.000 2.932 89 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 89 T C -0.485 174.209 174.700 -0.011 0.000 1.039 89 T CA -0.614 61.450 62.100 -0.060 0.000 1.024 89 T CB 2.059 70.897 68.868 -0.049 0.000 1.090 89 T HN 0.843 nan 8.240 nan 0.000 0.496 90 T N -0.713 113.842 114.554 0.002 0.000 2.802 90 T HA 0.654 5.004 4.350 -0.000 0.000 0.311 90 T C -0.858 173.849 174.700 0.012 0.000 1.405 90 T CA -0.412 61.698 62.100 0.016 0.000 1.016 90 T CB 1.369 70.248 68.868 0.019 0.000 1.352 90 T HN 1.188 nan 8.240 nan 0.000 0.498 91 G N 1.480 110.289 108.800 0.015 0.000 2.384 91 G HA2 0.646 4.605 3.960 -0.000 0.000 0.316 91 G HA3 0.646 4.605 3.960 -0.000 0.000 0.316 91 G C 0.096 174.992 174.900 -0.006 0.000 1.160 91 G CA -0.110 44.992 45.100 0.002 0.000 0.936 91 G HN 0.983 nan 8.290 nan 0.000 0.455 92 A N 2.252 125.048 122.820 -0.040 0.000 2.483 92 A HA 0.445 4.765 4.320 -0.000 0.000 0.238 92 A C 1.001 178.542 177.584 -0.073 0.000 1.070 92 A CA -0.166 51.820 52.037 -0.084 0.000 0.770 92 A CB 0.400 19.308 19.000 -0.155 0.000 1.008 92 A HN 0.750 nan 8.150 nan 0.000 0.497 93 L N 1.716 122.884 121.223 -0.090 0.000 2.693 93 L HA 0.167 4.507 4.340 -0.000 0.000 0.235 93 L C -0.174 176.624 176.870 -0.119 0.000 1.127 93 L CA 0.054 54.857 54.840 -0.062 0.000 0.914 93 L CB 0.152 42.200 42.059 -0.018 0.000 1.193 93 L HN 0.630 nan 8.230 nan 0.000 0.502 94 V N -4.056 115.712 119.914 -0.242 0.000 2.604 94 V HA 0.439 4.559 4.120 -0.000 0.000 0.305 94 V C -1.907 173.947 176.094 -0.400 0.000 1.043 94 V CA -1.611 60.478 62.300 -0.352 0.000 0.888 94 V CB 1.575 33.012 31.823 -0.644 0.000 0.995 94 V HN -0.161 nan 8.190 nan 0.000 0.429 95 P HA -0.127 nan 4.420 nan 0.000 0.223 95 P C 1.177 178.402 177.300 -0.125 0.000 1.151 95 P CA 1.354 64.370 63.100 -0.141 0.000 0.787 95 P CB -0.070 31.608 31.700 -0.037 0.000 0.788 96 Y N -0.861 119.390 120.300 -0.083 0.000 2.583 96 Y HA 0.286 4.836 4.550 -0.000 0.000 0.293 96 Y C 0.943 176.752 175.900 -0.153 0.000 1.157 96 Y CA -0.940 57.109 58.100 -0.085 0.000 1.315 96 Y CB -1.309 37.112 38.460 -0.065 0.000 1.021 96 Y HN -0.210 nan 8.280 nan 0.000 0.536 97 I N 2.796 123.117 120.570 -0.416 0.000 2.331 97 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 97 I C -0.438 175.597 176.117 -0.136 0.000 0.998 97 I CA -0.515 60.560 61.300 -0.375 0.000 1.267 97 I CB 0.678 38.325 38.000 -0.590 0.000 1.386 97 I HN 0.167 nan 8.210 nan 0.000 0.476 98 N N 6.472 125.168 118.700 -0.006 0.000 2.495 98 N HA 0.456 5.196 4.740 -0.000 0.000 0.280 98 N C -0.375 175.131 175.510 -0.008 0.000 1.168 98 N CA -0.644 52.411 53.050 0.007 0.000 0.978 98 N CB 1.539 40.055 38.487 0.048 0.000 1.191 98 N HN 0.384 nan 8.380 nan 0.000 0.497 99 L N 0.376 121.589 121.223 -0.017 0.000 2.483 99 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 99 L C 1.678 178.523 176.870 -0.043 0.000 1.213 99 L CA 0.387 55.210 54.840 -0.028 0.000 0.843 99 L CB -0.063 41.986 42.059 -0.017 0.000 1.107 99 L HN 0.892 nan 8.230 nan 0.000 0.487 100 G N 1.113 109.866 108.800 -0.079 0.000 2.234 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 100 G C 0.300 175.005 174.900 -0.324 0.000 0.987 100 G CA 0.105 45.121 45.100 -0.140 0.000 0.625 100 G HN 0.664 nan 8.290 nan 0.000 0.532 101 E N -0.817 119.249 120.200 -0.223 0.000 2.385 101 E HA 0.586 4.936 4.350 -0.000 0.000 0.254 101 E C -0.424 175.966 176.600 -0.349 0.000 1.228 101 E CA -0.470 55.786 56.400 -0.241 0.000 0.956 101 E CB 0.506 30.277 29.700 0.119 0.000 1.116 101 E HN 0.402 nan 8.360 nan 0.000 0.507 102 Y N -0.492 119.982 120.300 0.290 0.000 2.509 102 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 102 Y C -0.069 175.980 175.900 0.249 0.000 1.038 102 Y CA -0.843 57.404 58.100 0.246 0.000 1.089 102 Y CB 1.273 39.877 38.460 0.239 0.000 1.241 102 Y HN 0.210 nan 8.280 nan 0.000 0.468 103 I N 3.501 124.259 120.570 0.314 0.000 2.439 103 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 103 I C -1.004 175.185 176.117 0.121 0.000 1.021 103 I CA -0.471 60.973 61.300 0.240 0.000 1.091 103 I CB 1.387 39.495 38.000 0.181 0.000 1.242 103 I HN 0.467 nan 8.210 nan 0.000 0.439 104 I N 7.015 127.630 120.570 0.075 0.000 2.304 104 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 104 I C -0.047 176.108 176.117 0.063 0.000 1.018 104 I CA -0.718 60.560 61.300 -0.038 0.000 1.260 104 I CB 1.303 39.186 38.000 -0.195 0.000 1.390 104 I HN 0.192 nan 8.210 nan 0.000 0.475 105 V N 5.689 125.665 119.914 0.104 0.000 2.508 105 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 105 V C 1.305 177.472 176.094 0.122 0.000 1.041 105 V CA 0.084 62.487 62.300 0.173 0.000 1.016 105 V CB 0.956 32.960 31.823 0.301 0.000 0.984 105 V HN 0.914 nan 8.190 nan 0.000 0.478 106 T N 0.281 114.901 114.554 0.111 0.000 3.054 106 T HA 0.518 4.868 4.350 -0.000 0.000 0.255 106 T C 0.588 175.311 174.700 0.038 0.000 1.035 106 T CA 0.358 62.488 62.100 0.050 0.000 0.941 106 T CB 0.432 69.350 68.868 0.083 0.000 1.026 106 T HN 1.196 nan 8.240 nan 0.000 0.533 107 G N -0.088 108.800 108.800 0.147 0.000 2.355 107 G HA2 0.573 4.533 3.960 -0.000 0.000 0.296 107 G HA3 0.573 4.533 3.960 -0.000 0.000 0.296 107 G C -1.997 173.106 174.900 0.339 0.000 1.507 107 G CA -0.404 44.818 45.100 0.203 0.000 0.823 107 G HN 0.626 nan 8.290 nan 0.000 0.569 108 A N 0.355 123.399 122.820 0.372 0.000 2.359 108 A HA 0.866 5.186 4.320 -0.000 0.000 0.303 108 A C 0.103 177.854 177.584 0.279 0.000 1.066 108 A CA -0.340 51.862 52.037 0.276 0.000 0.730 108 A CB 1.591 20.704 19.000 0.190 0.000 1.211 108 A HN 1.212 nan 8.150 nan 0.000 0.439 109 S N 0.855 116.695 115.700 0.232 0.000 2.610 109 S HA 0.770 5.240 4.470 -0.000 0.000 0.273 109 S C -0.768 174.017 174.600 0.309 0.000 1.274 109 S CA -0.048 58.303 58.200 0.252 0.000 1.023 109 S CB 0.548 63.919 63.200 0.286 0.000 0.962 109 S HN 1.005 nan 8.310 nan 0.000 0.523 110 Y N -0.800 119.571 120.300 0.119 0.000 2.641 110 Y HA 0.524 5.074 4.550 -0.000 0.000 0.333 110 Y C -1.166 174.829 175.900 0.158 0.000 1.174 110 Y CA -1.363 56.774 58.100 0.061 0.000 1.057 110 Y CB 0.460 38.773 38.460 -0.245 0.000 1.322 110 Y HN 0.380 nan 8.280 nan 0.000 0.457 111 N N 2.093 121.000 118.700 0.346 0.000 2.518 111 N HA 0.196 4.936 4.740 -0.000 0.000 0.283 111 N C -0.976 174.664 175.510 0.217 0.000 1.119 111 N CA -0.515 52.684 53.050 0.247 0.000 0.983 111 N CB 1.333 40.028 38.487 0.347 0.000 1.139 111 N HN 0.737 nan 8.380 nan 0.000 0.465 112 Q N 0.284 120.148 119.800 0.107 0.000 2.330 112 Q HA 0.400 4.740 4.340 -0.000 0.000 0.279 112 Q C 0.401 176.560 176.000 0.265 0.000 1.024 112 Q CA 0.233 56.145 55.803 0.181 0.000 0.900 112 Q CB 0.624 29.419 28.738 0.094 0.000 1.221 112 Q HN 0.716 nan 8.270 nan 0.000 0.396 113 G N 0.039 109.074 108.800 0.392 0.000 2.600 113 G HA2 0.403 4.363 3.960 -0.000 0.000 0.293 113 G HA3 0.403 4.363 3.960 -0.000 0.000 0.293 113 G C 0.456 175.558 174.900 0.337 0.000 1.408 113 G CA -0.307 44.989 45.100 0.327 0.000 0.782 113 G HN 0.604 nan 8.290 nan 0.000 0.482 114 G N -0.136 108.799 108.800 0.225 0.000 2.681 114 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 114 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 114 G C 1.835 176.837 174.900 0.169 0.000 1.210 114 G CA 1.638 46.858 45.100 0.200 0.000 0.783 114 G HN 0.968 nan 8.290 nan 0.000 0.609 115 L N -0.729 120.524 121.223 0.051 0.000 1.990 115 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 115 L C 2.840 179.673 176.870 -0.060 0.000 1.072 115 L CA 2.010 56.792 54.840 -0.096 0.000 0.755 115 L CB -0.299 41.569 42.059 -0.318 0.000 0.889 115 L HN 0.279 nan 8.230 nan 0.000 0.432 116 F N -1.661 118.385 119.950 0.160 0.000 2.171 116 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 116 F C 2.343 178.276 175.800 0.222 0.000 1.090 116 F CA 1.592 59.689 58.000 0.161 0.000 1.293 116 F CB -0.794 38.293 39.000 0.145 0.000 1.013 116 F HN 0.163 nan 8.300 nan 0.000 0.486 117 Y N 1.167 121.620 120.300 0.256 0.000 2.200 117 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 117 Y C 2.332 178.286 175.900 0.091 0.000 1.137 117 Y CA 1.490 59.688 58.100 0.163 0.000 1.163 117 Y CB -0.722 37.816 38.460 0.130 0.000 0.988 117 Y HN 0.090 nan 8.280 nan 0.000 0.518 118 Q N -1.516 118.266 119.800 -0.031 0.000 2.124 118 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 118 Q C 1.825 177.690 176.000 -0.226 0.000 0.977 118 Q CA 1.846 57.513 55.803 -0.227 0.000 0.850 118 Q CB -0.268 28.342 28.738 -0.213 0.000 0.901 118 Q HN 0.557 nan 8.270 nan 0.000 0.429 119 Y N -0.286 119.954 120.300 -0.101 0.000 2.314 119 Y HA -0.028 4.522 4.550 -0.000 0.000 0.294 119 Y C 1.786 177.648 175.900 -0.063 0.000 1.119 119 Y CA 0.766 58.810 58.100 -0.092 0.000 1.179 119 Y CB 0.292 38.688 38.460 -0.107 0.000 1.025 119 Y HN 0.022 nan 8.280 nan 0.000 0.541 120 L N -1.187 120.126 121.223 0.150 0.000 2.416 120 L HA 0.072 4.412 4.340 -0.000 0.000 0.216 120 L C 0.879 177.770 176.870 0.034 0.000 1.098 120 L CA 0.507 55.413 54.840 0.110 0.000 0.840 120 L CB -0.059 42.108 42.059 0.181 0.000 0.981 120 L HN 0.111 nan 8.230 nan 0.000 0.462 121 R N -0.230 120.221 120.500 -0.082 0.000 3.840 121 R HA -0.173 4.167 4.340 -0.000 0.000 0.464 121 R C -0.444 175.832 176.300 -0.039 0.000 0.986 121 R CA 1.186 57.171 56.100 -0.192 0.000 1.305 121 R CB -1.912 28.332 30.300 -0.094 0.000 1.950 121 R HN 0.637 nan 8.270 nan 0.000 0.526 122 D N -1.142 119.358 120.400 0.166 0.000 2.779 122 D HA 0.015 4.655 4.640 -0.000 0.000 0.331 122 D C -0.211 176.293 176.300 0.341 0.000 1.331 122 D CA -0.452 53.742 54.000 0.324 0.000 0.866 122 D CB -0.498 40.411 40.800 0.182 0.000 1.409 122 D HN -0.066 nan 8.370 nan 0.000 0.486 123 N N -0.320 118.520 118.700 0.234 0.000 2.370 123 N HA 0.210 4.949 4.740 -0.000 0.000 0.198 123 N C 0.213 175.801 175.510 0.129 0.000 1.156 123 N CA 0.010 53.162 53.050 0.170 0.000 0.839 123 N CB -0.409 38.130 38.487 0.087 0.000 0.989 123 N HN 0.625 nan 8.380 nan 0.000 0.468 124 A N 0.194 123.092 122.820 0.132 0.000 2.531 124 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 124 A C 0.168 177.818 177.584 0.109 0.000 1.062 124 A CA -0.312 51.784 52.037 0.098 0.000 0.760 124 A CB -0.016 19.040 19.000 0.093 0.000 0.995 124 A HN 0.520 nan 8.150 nan 0.000 0.501 125 C N 4.013 123.351 119.300 0.063 0.000 2.183 125 C HA 0.353 4.813 4.460 -0.000 0.000 0.409 125 C C 0.654 175.703 174.990 0.099 0.000 1.022 125 C CA -0.679 58.370 59.018 0.052 0.000 1.367 125 C CB -2.002 25.712 27.740 -0.043 0.000 1.650 125 C HN 0.577 nan 8.230 nan 0.000 0.499 126 V N 3.484 123.494 119.914 0.159 0.000 2.655 126 V HA 0.222 4.342 4.120 -0.000 0.000 0.300 126 V C 1.053 177.237 176.094 0.151 0.000 1.044 126 V CA -0.052 62.327 62.300 0.131 0.000 1.095 126 V CB 0.628 32.528 31.823 0.129 0.000 0.952 126 V HN 0.879 nan 8.190 nan 0.000 0.485 127 A N 4.267 127.148 122.820 0.103 0.000 2.537 127 A HA 0.224 4.544 4.320 -0.000 0.000 0.260 127 A C 0.771 178.432 177.584 0.130 0.000 1.082 127 A CA 0.403 52.502 52.037 0.104 0.000 0.765 127 A CB -0.001 19.033 19.000 0.057 0.000 1.019 127 A HN 0.845 nan 8.150 nan 0.000 0.507 128 S N 2.846 118.663 115.700 0.194 0.000 2.835 128 S HA 0.497 4.967 4.470 -0.000 0.000 0.286 128 S C 0.252 174.995 174.600 0.239 0.000 1.194 128 S CA 0.064 58.413 58.200 0.248 0.000 1.031 128 S CB -0.692 62.682 63.200 0.290 0.000 1.216 128 S HN 1.083 nan 8.310 nan 0.000 0.502 129 T N 2.416 116.993 114.554 0.039 0.000 2.907 129 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 129 T C -3.119 171.214 174.700 -0.611 0.000 1.043 129 T CA -2.021 59.925 62.100 -0.256 0.000 1.003 129 T CB 1.908 70.715 68.868 -0.102 0.000 1.084 129 T HN 0.297 nan 8.240 nan 0.000 0.483 130 P HA 0.304 nan 4.420 nan 0.000 0.279 130 P C -0.774 176.388 177.300 -0.231 0.000 1.276 130 P CA -0.316 62.325 63.100 -0.765 0.000 0.801 130 P CB 0.509 31.747 31.700 -0.770 0.000 1.127 131 D N -0.536 119.813 120.400 -0.085 0.000 2.417 131 D HA 0.004 4.644 4.640 -0.000 0.000 0.250 131 D C 0.956 177.281 176.300 0.042 0.000 1.166 131 D CA -0.060 53.951 54.000 0.018 0.000 0.881 131 D CB -0.121 40.708 40.800 0.048 0.000 1.164 131 D HN 0.218 nan 8.370 nan 0.000 0.467 132 F N 3.050 122.964 119.950 -0.060 0.000 2.102 132 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 132 F C 2.097 177.878 175.800 -0.031 0.000 1.105 132 F CA 1.619 59.590 58.000 -0.048 0.000 1.239 132 F CB 0.090 39.068 39.000 -0.035 0.000 0.991 132 F HN 0.581 nan 8.300 nan 0.000 0.474 133 E N 0.134 120.376 120.200 0.069 0.000 2.038 133 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 133 E C 2.172 178.722 176.600 -0.083 0.000 1.000 133 E CA 1.501 57.887 56.400 -0.023 0.000 0.803 133 E CB -0.380 29.348 29.700 0.047 0.000 0.750 133 E HN 0.392 nan 8.360 nan 0.000 0.448 134 L N 0.845 122.042 121.223 -0.042 0.000 2.079 134 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 134 L C 2.264 179.083 176.870 -0.085 0.000 1.081 134 L CA 2.100 56.914 54.840 -0.043 0.000 0.752 134 L CB -0.785 41.273 42.059 -0.002 0.000 0.896 134 L HN 0.142 nan 8.230 nan 0.000 0.433 135 T N -0.261 114.216 114.554 -0.128 0.000 2.788 135 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 135 T C 1.734 176.300 174.700 -0.222 0.000 1.044 135 T CA 1.415 63.415 62.100 -0.166 0.000 1.139 135 T CB -0.317 68.438 68.868 -0.188 0.000 0.867 135 T HN 0.362 nan 8.240 nan 0.000 0.454 136 N N 1.004 119.523 118.700 -0.301 0.000 2.244 136 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 136 N C 1.811 177.223 175.510 -0.164 0.000 1.016 136 N CA 0.834 53.718 53.050 -0.278 0.000 0.866 136 N CB -0.064 38.215 38.487 -0.346 0.000 0.980 136 N HN 0.451 nan 8.380 nan 0.000 0.430 137 K N 0.601 120.925 120.400 -0.126 0.000 2.097 137 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 137 K C 2.072 178.633 176.600 -0.066 0.000 1.050 137 K CA 0.492 56.732 56.287 -0.078 0.000 0.938 137 K CB -0.029 32.438 32.500 -0.055 0.000 0.718 137 K HN 0.124 nan 8.250 nan 0.000 0.442 138 L N 0.569 121.743 121.223 -0.081 0.000 2.017 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 138 L C 2.310 179.123 176.870 -0.094 0.000 1.073 138 L CA 0.970 55.780 54.840 -0.049 0.000 0.745 138 L CB -0.405 41.584 42.059 -0.117 0.000 0.894 138 L HN -0.007 nan 8.230 nan 0.000 0.432 139 V N -0.469 119.313 119.914 -0.221 0.000 2.332 139 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 139 V C 2.536 178.532 176.094 -0.164 0.000 1.055 139 V CA 2.432 64.532 62.300 -0.333 0.000 1.038 139 V CB -0.793 30.892 31.823 -0.230 0.000 0.651 139 V HN 0.508 nan 8.190 nan 0.000 0.450 140 T N -0.475 114.030 114.554 -0.081 0.000 2.746 140 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 140 T C 2.135 176.825 174.700 -0.016 0.000 1.039 140 T CA 1.842 63.924 62.100 -0.031 0.000 1.142 140 T CB -0.255 68.594 68.868 -0.032 0.000 0.866 140 T HN 0.504 nan 8.240 nan 0.000 0.444 141 S N 0.889 116.580 115.700 -0.015 0.000 2.368 141 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 141 S C 1.679 176.223 174.600 -0.093 0.000 1.030 141 S CA 0.953 59.124 58.200 -0.049 0.000 0.999 141 S CB -0.464 62.700 63.200 -0.060 0.000 0.844 141 S HN 0.387 nan 8.310 nan 0.000 0.459 142 F N 1.489 121.316 119.950 -0.206 0.000 2.234 142 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 142 F C 2.798 178.583 175.800 -0.025 0.000 1.087 142 F CA 0.861 58.747 58.000 -0.190 0.000 1.340 142 F CB -0.632 38.150 39.000 -0.364 0.000 1.031 142 F HN 0.176 nan 8.300 nan 0.000 0.500 143 S N -0.115 115.677 115.700 0.155 0.000 2.371 143 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 143 S C 2.103 176.759 174.600 0.093 0.000 1.029 143 S CA 1.154 59.477 58.200 0.206 0.000 0.978 143 S CB -0.158 63.149 63.200 0.179 0.000 0.833 143 S HN 0.302 nan 8.310 nan 0.000 0.466 144 K N 0.317 120.736 120.400 0.032 0.000 2.147 144 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 144 K C 1.915 178.506 176.600 -0.015 0.000 1.049 144 K CA 0.954 57.242 56.287 0.002 0.000 0.936 144 K CB -0.102 32.386 32.500 -0.019 0.000 0.722 144 K HN 0.268 nan 8.250 nan 0.000 0.446 145 R N 0.952 121.423 120.500 -0.047 0.000 2.356 145 R HA 0.096 4.436 4.340 -0.000 0.000 0.234 145 R C -0.314 175.981 176.300 -0.008 0.000 0.929 145 R CA -0.094 55.966 56.100 -0.066 0.000 1.084 145 R CB 0.012 30.207 30.300 -0.174 0.000 1.105 145 R HN 0.207 nan 8.270 nan 0.000 0.515 146 N N 1.101 119.825 118.700 0.042 0.000 2.725 146 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 146 N C -0.899 174.685 175.510 0.122 0.000 1.031 146 N CA 0.986 54.083 53.050 0.077 0.000 0.720 146 N CB -1.072 37.445 38.487 0.049 0.000 0.930 146 N HN 0.287 nan 8.380 nan 0.000 0.543 147 L N 0.118 121.457 121.223 0.194 0.000 2.334 147 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 147 L C 0.908 178.024 176.870 0.409 0.000 1.036 147 L CA -0.746 54.291 54.840 0.328 0.000 0.807 147 L CB 1.122 43.377 42.059 0.327 0.000 1.231 147 L HN -0.234 nan 8.230 nan 0.000 0.438 148 K N 3.222 123.837 120.400 0.357 0.000 2.285 148 K HA 0.323 4.643 4.320 -0.000 0.000 0.286 148 K C -0.915 175.832 176.600 0.246 0.000 1.072 148 K CA -0.086 56.283 56.287 0.137 0.000 0.913 148 K CB 0.857 33.387 32.500 0.050 0.000 1.067 148 K HN 0.435 nan 8.250 nan 0.000 0.479 149 Y N 0.658 120.955 120.300 -0.004 0.000 2.638 149 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 149 Y C -1.273 174.448 175.900 -0.299 0.000 1.084 149 Y CA -1.524 56.585 58.100 0.015 0.000 1.068 149 Y CB 1.035 39.533 38.460 0.063 0.000 1.294 149 Y HN 0.323 nan 8.280 nan 0.000 0.480 150 Y N 0.821 121.286 120.300 0.275 0.000 2.477 150 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 150 Y C -0.490 175.559 175.900 0.250 0.000 0.981 150 Y CA -1.518 56.699 58.100 0.195 0.000 1.033 150 Y CB 2.339 40.907 38.460 0.180 0.000 1.245 150 Y HN 0.682 nan 8.280 nan 0.000 0.455 151 V N 0.277 120.400 119.914 0.348 0.000 2.472 151 V HA 1.093 5.213 4.120 -0.000 0.000 0.290 151 V C -0.009 176.210 176.094 0.208 0.000 1.037 151 V CA -0.172 62.273 62.300 0.241 0.000 0.908 151 V CB 0.907 32.843 31.823 0.188 0.000 0.985 151 V HN 1.058 nan 8.190 nan 0.000 0.454 152 G N 3.004 111.906 108.800 0.170 0.000 2.322 152 G HA2 0.290 4.250 3.960 -0.000 0.000 0.295 152 G HA3 0.290 4.250 3.960 -0.000 0.000 0.295 152 G C -1.603 173.382 174.900 0.142 0.000 1.369 152 G CA -1.072 44.119 45.100 0.152 0.000 0.821 152 G HN 0.831 nan 8.290 nan 0.000 0.536 153 N N -1.258 117.523 118.700 0.136 0.000 2.493 153 N HA 0.619 5.359 4.740 -0.000 0.000 0.275 153 N C -0.049 175.542 175.510 0.136 0.000 1.186 153 N CA -0.363 52.775 53.050 0.147 0.000 0.978 153 N CB 2.162 40.735 38.487 0.144 0.000 1.184 153 N HN 0.720 nan 8.380 nan 0.000 0.487 154 V N -1.340 118.658 119.914 0.139 0.000 3.040 154 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 154 V C -1.131 175.016 176.094 0.088 0.000 1.115 154 V CA -1.022 61.336 62.300 0.098 0.000 0.998 154 V CB 1.604 33.464 31.823 0.063 0.000 1.042 154 V HN 0.544 nan 8.190 nan 0.000 0.433 155 F N 2.085 121.938 119.950 -0.162 0.000 2.415 155 F HA 0.747 5.274 4.527 -0.000 0.000 0.348 155 F C 0.363 176.011 175.800 -0.253 0.000 1.119 155 F CA -0.543 57.236 58.000 -0.369 0.000 1.069 155 F CB 1.598 40.058 39.000 -0.900 0.000 1.124 155 F HN 0.591 nan 8.300 nan 0.000 0.472 156 S N 4.735 119.928 115.700 -0.844 0.000 2.473 156 S HA 0.218 4.688 4.470 -0.000 0.000 0.312 156 S C -0.013 173.908 174.600 -1.131 0.000 1.087 156 S CA -0.441 57.334 58.200 -0.709 0.000 1.077 156 S CB 0.339 63.341 63.200 -0.329 0.000 1.065 156 S HN 0.725 nan 8.310 nan 0.000 0.510 157 S N 1.768 116.844 115.700 -1.039 0.000 2.601 157 S HA 0.209 4.679 4.470 -0.000 0.000 0.271 157 S C 0.398 174.865 174.600 -0.221 0.000 1.305 157 S CA -0.523 57.283 58.200 -0.657 0.000 1.022 157 S CB 0.541 63.608 63.200 -0.220 0.000 0.940 157 S HN 0.615 nan 8.310 nan 0.000 0.525 158 D N 1.672 122.045 120.400 -0.045 0.000 2.417 158 D HA 0.254 4.894 4.640 -0.000 0.000 0.207 158 D C -0.077 176.261 176.300 0.063 0.000 1.075 158 D CA 0.285 54.300 54.000 0.026 0.000 0.851 158 D CB 0.649 41.498 40.800 0.082 0.000 0.976 158 D HN 0.511 nan 8.370 nan 0.000 0.505 159 A N 0.580 123.440 122.820 0.067 0.000 2.586 159 A HA 0.273 4.593 4.320 -0.000 0.000 0.320 159 A C 0.275 177.874 177.584 0.024 0.000 1.281 159 A CA -0.647 51.440 52.037 0.084 0.000 0.775 159 A CB -0.095 18.961 19.000 0.094 0.000 1.122 159 A HN -0.007 nan 8.150 nan 0.000 0.470 160 F N 1.832 121.715 119.950 -0.111 0.000 2.115 160 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 160 F C 0.969 176.515 175.800 -0.423 0.000 1.092 160 F CA 2.184 60.016 58.000 -0.281 0.000 1.245 160 F CB -0.027 38.784 39.000 -0.315 0.000 0.995 160 F HN 0.668 nan 8.300 nan 0.000 0.481 161 Y N -0.589 119.776 120.300 0.108 0.000 2.676 161 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 161 Y C 1.036 176.901 175.900 -0.058 0.000 1.128 161 Y CA 0.143 58.256 58.100 0.022 0.000 1.360 161 Y CB -0.229 38.295 38.460 0.107 0.000 1.176 161 Y HN 0.146 nan 8.280 nan 0.000 0.518 162 A N -0.707 122.063 122.820 -0.083 0.000 2.635 162 A HA 0.230 4.550 4.320 -0.000 0.000 0.279 162 A C 0.249 177.679 177.584 -0.257 0.000 1.122 162 A CA -0.378 51.613 52.037 -0.077 0.000 0.965 162 A CB 0.088 19.091 19.000 0.006 0.000 1.221 162 A HN 0.321 nan 8.150 nan 0.000 0.566 163 E N 2.267 122.151 120.200 -0.527 0.000 2.028 163 E HA 0.219 4.569 4.350 -0.000 0.000 0.275 163 E C -0.728 175.638 176.600 -0.389 0.000 1.171 163 E CA -0.424 55.377 56.400 -0.998 0.000 1.186 163 E CB 0.024 28.879 29.700 -1.408 0.000 1.256 163 E HN 0.706 nan 8.360 nan 0.000 0.474 164 D N 0.135 120.472 120.400 -0.104 0.000 2.398 164 D HA -0.026 4.614 4.640 -0.000 0.000 0.264 164 D C 0.909 177.283 176.300 0.124 0.000 1.263 164 D CA -0.431 53.580 54.000 0.019 0.000 1.037 164 D CB 0.694 41.517 40.800 0.039 0.000 1.101 164 D HN 0.048 nan 8.370 nan 0.000 0.551 165 E N -0.811 119.440 120.200 0.084 0.000 2.072 165 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 165 E C 1.758 178.413 176.600 0.092 0.000 0.985 165 E CA 0.939 57.389 56.400 0.083 0.000 0.801 165 E CB -0.117 29.608 29.700 0.041 0.000 0.750 165 E HN 0.678 nan 8.360 nan 0.000 0.452 166 E N 0.415 120.661 120.200 0.077 0.000 2.171 166 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 166 E C 1.873 178.506 176.600 0.055 0.000 0.997 166 E CA 0.875 57.298 56.400 0.038 0.000 0.810 166 E CB -0.189 29.528 29.700 0.028 0.000 0.738 166 E HN 0.186 nan 8.360 nan 0.000 0.467 167 F N 0.802 120.747 119.950 -0.008 0.000 2.095 167 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 167 F C 2.054 177.911 175.800 0.095 0.000 1.104 167 F CA 1.661 59.697 58.000 0.060 0.000 1.232 167 F CB -0.429 38.641 39.000 0.117 0.000 0.987 167 F HN -0.105 nan 8.300 nan 0.000 0.475 168 V N 1.102 121.111 119.914 0.158 0.000 2.287 168 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 168 V C 2.516 178.568 176.094 -0.071 0.000 1.053 168 V CA 2.420 64.743 62.300 0.039 0.000 1.027 168 V CB -0.969 30.903 31.823 0.083 0.000 0.646 168 V HN 0.384 nan 8.190 nan 0.000 0.447 169 K N 0.514 120.870 120.400 -0.073 0.000 2.057 169 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 169 K C 2.313 178.793 176.600 -0.201 0.000 1.049 169 K CA 2.060 58.283 56.287 -0.107 0.000 0.931 169 K CB -0.195 32.254 32.500 -0.085 0.000 0.714 169 K HN 0.420 nan 8.250 nan 0.000 0.440 170 K N -0.193 120.014 120.400 -0.322 0.000 2.002 170 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 170 K C 1.878 178.083 176.600 -0.658 0.000 1.048 170 K CA 2.036 57.992 56.287 -0.551 0.000 0.930 170 K CB -0.278 31.752 32.500 -0.784 0.000 0.714 170 K HN 0.298 nan 8.250 nan 0.000 0.438 171 W N 0.893 121.929 121.300 -0.441 0.000 2.436 171 W HA -0.112 4.548 4.660 -0.000 0.000 0.284 171 W C 2.614 178.989 176.519 -0.240 0.000 1.225 171 W CA 0.944 58.034 57.345 -0.424 0.000 1.271 171 W CB -0.250 28.824 29.460 -0.643 0.000 1.114 171 W HN 0.236 nan 8.180 nan 0.000 0.559 172 S N -0.193 115.492 115.700 -0.025 0.000 2.402 172 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 172 S C 1.824 176.407 174.600 -0.027 0.000 1.021 172 S CA 1.323 59.515 58.200 -0.013 0.000 0.974 172 S CB -1.062 62.119 63.200 -0.031 0.000 0.800 172 S HN 0.208 nan 8.310 nan 0.000 0.484 173 S N 1.115 116.767 115.700 -0.082 0.000 2.561 173 S HA 0.168 4.638 4.470 -0.000 0.000 0.225 173 S C 1.508 176.061 174.600 -0.079 0.000 0.977 173 S CA -0.200 57.951 58.200 -0.081 0.000 0.926 173 S CB -0.357 62.772 63.200 -0.117 0.000 0.769 173 S HN 0.559 nan 8.310 nan 0.000 0.533 174 R N 0.394 120.850 120.500 -0.073 0.000 2.427 174 R HA 0.325 4.665 4.340 -0.000 0.000 0.262 174 R C 1.262 177.587 176.300 0.041 0.000 0.943 174 R CA 0.387 56.464 56.100 -0.038 0.000 1.081 174 R CB 0.152 30.412 30.300 -0.066 0.000 1.166 174 R HN 0.544 nan 8.270 nan 0.000 0.534 175 G N 0.849 109.676 108.800 0.045 0.000 2.141 175 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 175 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 175 G C -0.391 174.567 174.900 0.097 0.000 0.982 175 G CA -0.438 44.704 45.100 0.069 0.000 0.662 175 G HN 0.298 nan 8.290 nan 0.000 0.527 176 N N 0.243 119.010 118.700 0.112 0.000 2.456 176 N HA 0.554 5.294 4.740 -0.000 0.000 0.288 176 N C 1.461 177.015 175.510 0.074 0.000 1.059 176 N CA 0.063 53.184 53.050 0.119 0.000 0.946 176 N CB 1.261 39.849 38.487 0.168 0.000 1.150 176 N HN 0.462 nan 8.380 nan 0.000 0.479 177 I N -1.913 118.692 120.570 0.058 0.000 3.956 177 I HA 0.523 4.693 4.170 -0.000 0.000 0.333 177 I C 0.349 176.449 176.117 -0.028 0.000 1.302 177 I CA -0.212 61.085 61.300 -0.006 0.000 1.122 177 I CB 0.347 38.344 38.000 -0.006 0.000 1.013 177 I HN 0.285 nan 8.210 nan 0.000 0.405 178 A N 0.451 123.282 122.820 0.020 0.000 2.566 178 A HA 0.736 5.056 4.320 -0.000 0.000 0.290 178 A C -1.627 175.985 177.584 0.046 0.000 1.071 178 A CA -0.471 51.578 52.037 0.020 0.000 0.658 178 A CB 1.831 20.840 19.000 0.016 0.000 1.285 178 A HN 0.051 nan 8.150 nan 0.000 0.427 179 V N 0.761 120.706 119.914 0.051 0.000 2.709 179 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 179 V C -0.651 175.444 176.094 0.002 0.000 1.062 179 V CA 0.232 62.563 62.300 0.053 0.000 0.901 179 V CB 1.688 33.632 31.823 0.203 0.000 1.003 179 V HN 1.491 nan 8.190 nan 0.000 0.425 180 E N 5.409 125.568 120.200 -0.069 0.000 2.296 180 E HA 0.559 4.909 4.350 -0.000 0.000 0.224 180 E C -0.408 176.112 176.600 -0.133 0.000 0.949 180 E CA -0.593 55.771 56.400 -0.060 0.000 0.879 180 E CB 1.310 30.983 29.700 -0.044 0.000 1.922 180 E HN 0.411 nan 8.360 nan 0.000 0.437 181 M N -0.896 118.636 119.600 -0.113 0.000 2.231 181 M HA 0.322 4.802 4.480 -0.000 0.000 0.347 181 M C 0.076 176.274 176.300 -0.169 0.000 0.901 181 M CA 0.203 55.418 55.300 -0.143 0.000 1.064 181 M CB 0.819 33.382 32.600 -0.061 0.000 1.861 181 M HN 0.434 nan 8.290 nan 0.000 0.638 182 E N -0.473 119.608 120.200 -0.199 0.000 2.514 182 E HA 0.136 4.486 4.350 -0.000 0.000 0.215 182 E C 1.518 177.902 176.600 -0.360 0.000 0.946 182 E CA 0.199 56.430 56.400 -0.281 0.000 1.038 182 E CB 0.129 29.601 29.700 -0.380 0.000 1.069 182 E HN 0.320 nan 8.360 nan 0.000 0.503 183 C N 1.106 120.170 119.300 -0.394 0.000 2.413 183 C HA -0.112 4.348 4.460 -0.000 0.000 0.276 183 C C 2.787 177.338 174.990 -0.732 0.000 1.248 183 C CA 1.305 59.897 59.018 -0.710 0.000 1.742 183 C CB -0.878 26.483 27.740 -0.633 0.000 2.017 183 C HN 0.581 nan 8.230 nan 0.000 0.481 184 A N 0.067 122.689 122.820 -0.329 0.000 1.908 184 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 184 A C 2.188 179.730 177.584 -0.071 0.000 1.181 184 A CA 2.621 54.577 52.037 -0.135 0.000 0.627 184 A CB -1.097 17.849 19.000 -0.089 0.000 0.818 184 A HN 0.584 nan 8.150 nan 0.000 0.445 185 T N -0.025 114.445 114.554 -0.140 0.000 2.737 185 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 185 T C 1.857 176.415 174.700 -0.237 0.000 1.038 185 T CA 1.447 63.396 62.100 -0.251 0.000 1.144 185 T CB -0.390 68.281 68.868 -0.328 0.000 0.866 185 T HN 0.358 nan 8.240 nan 0.000 0.434 186 L N 0.686 121.736 121.223 -0.288 0.000 1.989 186 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 186 L C 2.063 178.953 176.870 0.033 0.000 1.071 186 L CA 1.781 56.498 54.840 -0.205 0.000 0.749 186 L CB -0.883 40.985 42.059 -0.318 0.000 0.890 186 L HN 0.325 nan 8.230 nan 0.000 0.431 187 F N -0.882 119.054 119.950 -0.022 0.000 2.102 187 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 187 F C 2.345 178.130 175.800 -0.025 0.000 1.105 187 F CA 1.171 59.175 58.000 0.006 0.000 1.239 187 F CB -0.868 38.146 39.000 0.024 0.000 0.991 187 F HN 0.080 nan 8.300 nan 0.000 0.474 188 T N 0.767 115.409 114.554 0.147 0.000 2.708 188 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 188 T C 1.825 176.458 174.700 -0.113 0.000 1.037 188 T CA 1.014 63.137 62.100 0.038 0.000 1.146 188 T CB -0.474 68.441 68.868 0.080 0.000 0.865 188 T HN 0.038 nan 8.240 nan 0.000 0.435 189 L N 1.169 122.264 121.223 -0.214 0.000 2.083 189 L HA 0.006 4.346 4.340 -0.000 0.000 0.209 189 L C 2.501 179.097 176.870 -0.456 0.000 1.083 189 L CA 1.576 56.164 54.840 -0.420 0.000 0.752 189 L CB -0.891 40.918 42.059 -0.417 0.000 0.899 189 L HN 0.110 nan 8.230 nan 0.000 0.433 190 S N -0.685 114.930 115.700 -0.142 0.000 2.382 190 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 190 S C 1.915 176.422 174.600 -0.155 0.000 1.027 190 S CA 0.926 59.106 58.200 -0.032 0.000 0.991 190 S CB -0.203 63.186 63.200 0.314 0.000 0.823 190 S HN 0.361 nan 8.310 nan 0.000 0.469 191 K N 1.022 121.369 120.400 -0.089 0.000 2.097 191 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 191 K C 2.074 178.583 176.600 -0.152 0.000 1.050 191 K CA 0.778 57.017 56.287 -0.079 0.000 0.938 191 K CB -0.780 31.704 32.500 -0.027 0.000 0.718 191 K HN 0.269 nan 8.250 nan 0.000 0.442 192 V N 1.698 121.477 119.914 -0.224 0.000 2.453 192 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 192 V C 2.017 177.912 176.094 -0.332 0.000 1.048 192 V CA 1.417 63.576 62.300 -0.235 0.000 1.049 192 V CB -0.200 31.481 31.823 -0.236 0.000 0.672 192 V HN 0.191 nan 8.190 nan 0.000 0.457 193 K N -0.173 119.867 120.400 -0.599 0.000 2.400 193 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 193 K C 1.498 177.729 176.600 -0.615 0.000 1.033 193 K CA 0.863 56.667 56.287 -0.806 0.000 1.021 193 K CB 0.286 31.700 32.500 -1.811 0.000 0.808 193 K HN 0.548 nan 8.250 nan 0.000 0.505 194 G N 1.368 109.927 108.800 -0.402 0.000 2.132 194 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.228 194 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.228 194 G C -0.369 174.574 174.900 0.071 0.000 1.000 194 G CA -0.229 44.795 45.100 -0.127 0.000 0.693 194 G HN 0.056 nan 8.290 nan 0.000 0.515 195 W N 0.179 121.531 121.300 0.086 0.000 2.359 195 W HA 0.693 5.353 4.660 -0.000 0.000 0.344 195 W C 0.432 177.027 176.519 0.125 0.000 1.170 195 W CA -1.275 56.155 57.345 0.141 0.000 1.296 195 W CB 0.592 30.227 29.460 0.292 0.000 1.197 195 W HN -0.139 nan 8.180 nan 0.000 0.618 196 K N 2.010 122.620 120.400 0.349 0.000 2.281 196 K HA 0.469 4.789 4.320 -0.000 0.000 0.272 196 K C -0.438 176.315 176.600 0.255 0.000 1.048 196 K CA -0.302 56.115 56.287 0.216 0.000 0.898 196 K CB 1.416 33.986 32.500 0.117 0.000 1.128 196 K HN 0.258 nan 8.250 nan 0.000 0.460 197 S N 0.618 116.475 115.700 0.261 0.000 2.632 197 S HA 0.900 5.370 4.470 -0.000 0.000 0.289 197 S C -0.921 173.816 174.600 0.229 0.000 1.115 197 S CA -0.808 57.575 58.200 0.306 0.000 0.889 197 S CB 2.148 65.602 63.200 0.424 0.000 1.116 197 S HN 0.689 nan 8.310 nan 0.000 0.486 198 A N 0.764 123.751 122.820 0.278 0.000 2.581 198 A HA 0.914 5.234 4.320 -0.000 0.000 0.290 198 A C -1.266 176.511 177.584 0.321 0.000 1.119 198 A CA -0.754 51.427 52.037 0.240 0.000 0.670 198 A CB 1.469 20.522 19.000 0.089 0.000 1.280 198 A HN 0.630 nan 8.150 nan 0.000 0.425 199 T N 0.045 114.769 114.554 0.284 0.000 3.041 199 T HA 0.587 4.937 4.350 -0.000 0.000 0.321 199 T C -1.383 173.408 174.700 0.152 0.000 1.184 199 T CA -0.354 61.887 62.100 0.235 0.000 1.050 199 T CB 1.555 70.567 68.868 0.240 0.000 1.159 199 T HN 0.991 nan 8.240 nan 0.000 0.469 200 V N 3.731 123.746 119.914 0.169 0.000 2.656 200 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 200 V C -0.750 175.492 176.094 0.247 0.000 1.051 200 V CA -0.859 61.519 62.300 0.129 0.000 0.893 200 V CB 1.820 33.693 31.823 0.083 0.000 0.999 200 V HN 0.707 nan 8.190 nan 0.000 0.426 201 L N 3.637 124.977 121.223 0.195 0.000 2.370 201 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 201 L C -0.829 176.158 176.870 0.195 0.000 1.002 201 L CA -1.006 53.917 54.840 0.140 0.000 0.818 201 L CB 2.375 44.486 42.059 0.087 0.000 1.325 201 L HN 0.332 nan 8.230 nan 0.000 0.418 202 V N 2.664 122.620 119.914 0.070 0.000 2.370 202 V HA 0.232 4.352 4.120 -0.000 0.000 0.279 202 V C 0.152 176.242 176.094 -0.008 0.000 1.029 202 V CA -0.711 61.624 62.300 0.058 0.000 0.870 202 V CB 1.794 33.616 31.823 -0.001 0.000 0.984 202 V HN 0.415 nan 8.190 nan 0.000 0.451 203 V N 5.396 125.295 119.914 -0.025 0.000 2.421 203 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 203 V C 1.278 177.353 176.094 -0.032 0.000 1.031 203 V CA 0.753 63.038 62.300 -0.026 0.000 1.032 203 V CB 0.887 32.691 31.823 -0.032 0.000 1.009 203 V HN 1.108 nan 8.190 nan 0.000 0.477 204 S N 1.797 117.486 115.700 -0.018 0.000 2.540 204 S HA 0.240 4.710 4.470 -0.000 0.000 0.218 204 S C 0.124 174.722 174.600 -0.003 0.000 0.977 204 S CA -0.170 58.024 58.200 -0.011 0.000 0.918 204 S CB 0.184 63.382 63.200 -0.004 0.000 0.806 204 S HN 0.773 nan 8.310 nan 0.000 0.496 205 D N 0.219 120.614 120.400 -0.008 0.000 2.685 205 D HA 0.302 4.942 4.640 -0.000 0.000 0.236 205 D C -2.198 174.088 176.300 -0.023 0.000 1.233 205 D CA -0.362 53.633 54.000 -0.008 0.000 0.760 205 D CB 1.202 42.005 40.800 0.005 0.000 1.410 205 D HN -0.015 nan 8.370 nan 0.000 0.439 206 N N 3.064 121.748 118.700 -0.027 0.000 2.483 206 N HA 0.265 5.005 4.740 -0.000 0.000 0.267 206 N C 0.272 175.765 175.510 -0.029 0.000 0.998 206 N CA -0.333 52.691 53.050 -0.043 0.000 0.918 206 N CB 1.350 39.803 38.487 -0.056 0.000 1.215 206 N HN 0.479 nan 8.380 nan 0.000 0.500 207 L N 2.012 123.222 121.223 -0.021 0.000 2.552 207 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 207 L C 1.840 178.709 176.870 -0.003 0.000 1.146 207 L CA 0.521 55.360 54.840 -0.002 0.000 0.858 207 L CB 0.013 42.093 42.059 0.034 0.000 0.969 207 L HN 0.517 nan 8.230 nan 0.000 0.451 208 A N -0.888 121.916 122.820 -0.026 0.000 2.197 208 A HA 0.117 4.437 4.320 -0.000 0.000 0.210 208 A C 1.029 178.597 177.584 -0.026 0.000 1.180 208 A CA 0.218 52.237 52.037 -0.029 0.000 0.846 208 A CB 0.322 19.288 19.000 -0.056 0.000 0.884 208 A HN 0.216 nan 8.150 nan 0.000 0.487 216 K N 2.444 122.852 120.400 0.013 0.000 2.360 216 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 216 K C 1.379 177.989 176.600 0.017 0.000 1.046 216 K CA 1.472 57.767 56.287 0.013 0.000 0.940 216 K CB -0.050 32.457 32.500 0.011 0.000 0.748 216 K HN 0.516 nan 8.250 nan 0.000 0.465 217 E N 1.178 121.389 120.200 0.018 0.000 2.112 217 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 217 E C 1.920 178.535 176.600 0.026 0.000 0.979 217 E CA 1.043 57.455 56.400 0.020 0.000 0.814 217 E CB -0.079 29.632 29.700 0.018 0.000 0.762 217 E HN 0.707 nan 8.360 nan 0.000 0.460 218 E N 0.563 120.778 120.200 0.024 0.000 2.158 218 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 218 E C 2.069 178.688 176.600 0.033 0.000 0.982 218 E CA 0.231 56.649 56.400 0.029 0.000 0.823 218 E CB 0.098 29.811 29.700 0.022 0.000 0.766 218 E HN 0.048 nan 8.360 nan 0.000 0.468 219 L N 1.597 122.836 121.223 0.026 0.000 2.056 219 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 219 L C 1.850 178.748 176.870 0.048 0.000 1.078 219 L CA 1.793 56.649 54.840 0.026 0.000 0.749 219 L CB -0.266 41.802 42.059 0.015 0.000 0.901 219 L HN 0.096 nan 8.230 nan 0.000 0.433 220 E N -0.528 119.699 120.200 0.044 0.000 2.058 220 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 220 E C 2.091 178.736 176.600 0.076 0.000 0.997 220 E CA 1.457 57.889 56.400 0.053 0.000 0.801 220 E CB -0.170 29.553 29.700 0.038 0.000 0.746 220 E HN 0.259 nan 8.360 nan 0.000 0.450 221 K N 1.067 121.509 120.400 0.070 0.000 2.032 221 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 221 K C 2.179 178.859 176.600 0.133 0.000 1.048 221 K CA 1.803 58.140 56.287 0.083 0.000 0.927 221 K CB -0.603 31.937 32.500 0.067 0.000 0.712 221 K HN 0.012 nan 8.250 nan 0.000 0.441 222 S N -0.695 115.090 115.700 0.141 0.000 2.368 222 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 222 S C 1.891 176.711 174.600 0.367 0.000 1.030 222 S CA 1.396 59.732 58.200 0.227 0.000 0.999 222 S CB -0.383 62.863 63.200 0.076 0.000 0.844 222 S HN 0.166 nan 8.310 nan 0.000 0.459 223 V N 2.372 122.443 119.914 0.261 0.000 2.295 223 V HA -0.159 3.960 4.120 -0.000 0.000 0.246 223 V C 2.660 178.962 176.094 0.348 0.000 1.049 223 V CA 1.811 64.306 62.300 0.325 0.000 1.024 223 V CB -0.558 31.364 31.823 0.165 0.000 0.648 223 V HN 0.503 nan 8.190 nan 0.000 0.447 224 M N -0.464 119.256 119.600 0.200 0.000 2.086 224 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 224 M C 2.069 178.413 176.300 0.074 0.000 1.067 224 M CA 1.690 57.062 55.300 0.120 0.000 1.116 224 M CB -1.313 31.332 32.600 0.076 0.000 1.348 224 M HN 0.368 nan 8.290 nan 0.000 0.407 225 D N 0.038 120.499 120.400 0.101 0.000 2.149 225 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 225 D C 1.978 178.194 176.300 -0.140 0.000 0.990 225 D CA 1.688 55.698 54.000 0.018 0.000 0.839 225 D CB -0.463 40.399 40.800 0.102 0.000 0.948 225 D HN 0.459 nan 8.370 nan 0.000 0.460 226 G N 0.750 109.542 108.800 -0.014 0.000 2.408 226 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 226 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 226 G C 1.740 176.324 174.900 -0.526 0.000 1.150 226 G CA 1.024 45.963 45.100 -0.269 0.000 0.776 226 G HN 0.379 nan 8.290 nan 0.000 0.542 227 A N 0.962 123.533 122.820 -0.415 0.000 1.933 227 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 227 A C 2.296 179.644 177.584 -0.392 0.000 1.175 227 A CA 1.947 53.673 52.037 -0.519 0.000 0.628 227 A CB -0.317 18.585 19.000 -0.162 0.000 0.814 227 A HN 0.396 nan 8.150 nan 0.000 0.444 228 K N -0.317 119.913 120.400 -0.283 0.000 2.057 228 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 228 K C 2.297 178.717 176.600 -0.299 0.000 1.050 228 K CA 1.061 57.219 56.287 -0.214 0.000 0.935 228 K CB -0.313 32.123 32.500 -0.105 0.000 0.715 228 K HN 0.428 nan 8.250 nan 0.000 0.439 229 A N 1.092 123.625 122.820 -0.478 0.000 1.933 229 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 229 A C 2.364 179.730 177.584 -0.364 0.000 1.175 229 A CA 1.292 52.979 52.037 -0.584 0.000 0.628 229 A CB -0.570 17.586 19.000 -1.408 0.000 0.814 229 A HN 0.066 nan 8.150 nan 0.000 0.444 230 V N 0.021 119.726 119.914 -0.349 0.000 2.358 230 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 230 V C 2.527 178.463 176.094 -0.263 0.000 1.047 230 V CA 1.813 63.982 62.300 -0.219 0.000 1.035 230 V CB -0.705 30.935 31.823 -0.304 0.000 0.658 230 V HN 0.566 nan 8.190 nan 0.000 0.452 231 L N -0.251 120.727 121.223 -0.409 0.000 2.083 231 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 231 L C 2.362 178.972 176.870 -0.433 0.000 1.083 231 L CA 1.414 55.878 54.840 -0.627 0.000 0.752 231 L CB -0.722 40.579 42.059 -1.263 0.000 0.899 231 L HN 0.340 nan 8.230 nan 0.000 0.433 232 D N -0.573 119.700 120.400 -0.212 0.000 2.117 232 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 232 D C 2.173 178.452 176.300 -0.034 0.000 0.987 232 D CA 1.670 55.673 54.000 0.006 0.000 0.829 232 D CB -0.251 40.541 40.800 -0.013 0.000 0.961 232 D HN 0.248 nan 8.370 nan 0.000 0.460 233 T N 1.295 115.803 114.554 -0.078 0.000 2.708 233 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 233 T C 2.212 176.881 174.700 -0.051 0.000 1.037 233 T CA 0.500 62.569 62.100 -0.052 0.000 1.146 233 T CB -0.376 68.468 68.868 -0.039 0.000 0.865 233 T HN 0.120 nan 8.240 nan 0.000 0.435 234 L N 1.258 122.432 121.223 -0.081 0.000 2.187 234 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 234 L C 2.334 179.176 176.870 -0.046 0.000 1.100 234 L CA 1.404 56.199 54.840 -0.075 0.000 0.765 234 L CB -0.645 41.346 42.059 -0.113 0.000 0.904 234 L HN 0.458 nan 8.230 nan 0.000 0.437 235 T N -4.748 109.794 114.554 -0.019 0.000 3.174 235 T HA 0.173 4.523 4.350 -0.000 0.000 0.269 235 T C 0.657 175.370 174.700 0.023 0.000 1.017 235 T CA -0.051 62.065 62.100 0.026 0.000 0.899 235 T CB 0.003 68.940 68.868 0.114 0.000 1.077 235 T HN 0.233 nan 8.240 nan 0.000 0.552 236 S N 0.000 115.701 115.700 0.002 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517