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 1oi3_1_A DATA FIRST_RESID 20 DATA SEQUENCE DVLDEQLAGL AKAHPSLTLH QDPVYVTRAD APVAGKVALL SGGGSGHEPM DATA SEQUENCE HCGYIGQGML SGACPGEIFT SPTPDKIFEC AMQVDGGEGV LLIIKNYTGD DATA SEQUENCE ILNFETATEL LHDSGVKVTT VVIDDDVAVK DSLYTAGRRG VANTVLIEKL DATA SEQUENCE VGAAAERGDS LDACAELGRK LNNQGHSIGI ALGACXXXXX XXXXXXXXLA DATA SEQUENCE DNEMEFGVGI HGEPGIDRRP FSSLDQTVDE MFDTLLVNGS YHRTLRFWDY DATA SEQUENCE QQGSWQEEQQ TKQPLQSGDR VIALVNNLGA TPLSELYGVY NRLTTRCQQA DATA SEQUENCE GLTIERNLIG AYCTSLDMTG FSITLLKVDD ETLALWDAPV HTPALNWGK 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.285 176.300 -0.026 0.000 2.045 20 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 20 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 21 V N 2.145 122.041 119.914 -0.030 0.000 2.427 21 V HA -0.111 4.009 4.120 0.000 0.000 0.248 21 V C 2.359 178.433 176.094 -0.034 0.000 1.051 21 V CA 0.983 63.263 62.300 -0.033 0.000 1.048 21 V CB -0.709 31.090 31.823 -0.039 0.000 0.666 21 V HN 0.550 nan 8.190 nan 0.000 0.456 22 L N 1.400 122.602 121.223 -0.035 0.000 2.141 22 L HA -0.057 4.283 4.340 0.000 0.000 0.209 22 L C 1.969 178.826 176.870 -0.022 0.000 1.094 22 L CA 1.943 56.764 54.840 -0.032 0.000 0.763 22 L CB -1.263 40.777 42.059 -0.032 0.000 0.908 22 L HN 0.264 nan 8.230 nan 0.000 0.437 23 D N -0.172 120.215 120.400 -0.021 0.000 2.117 23 D HA -0.164 4.476 4.640 0.000 0.000 0.198 23 D C 2.102 178.390 176.300 -0.021 0.000 0.982 23 D CA 1.358 55.346 54.000 -0.019 0.000 0.828 23 D CB 0.086 40.874 40.800 -0.020 0.000 0.967 23 D HN 0.518 nan 8.370 nan 0.000 0.464 24 E N 0.321 120.507 120.200 -0.023 0.000 2.072 24 E HA -0.153 4.197 4.350 0.000 0.000 0.191 24 E C 2.170 178.756 176.600 -0.022 0.000 0.985 24 E CA 0.642 57.028 56.400 -0.024 0.000 0.801 24 E CB -0.039 29.646 29.700 -0.025 0.000 0.750 24 E HN 0.410 nan 8.360 nan 0.000 0.452 25 Q N 0.444 120.230 119.800 -0.022 0.000 2.084 25 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 25 Q C 2.335 178.329 176.000 -0.010 0.000 0.978 25 Q CA 1.036 56.828 55.803 -0.019 0.000 0.844 25 Q CB -0.099 28.625 28.738 -0.023 0.000 0.898 25 Q HN 0.299 nan 8.270 nan 0.000 0.426 26 L N 0.123 121.342 121.223 -0.007 0.000 2.109 26 L HA -0.086 4.255 4.340 0.000 0.000 0.207 26 L C 2.493 179.359 176.870 -0.007 0.000 1.086 26 L CA 0.671 55.512 54.840 0.001 0.000 0.760 26 L CB -0.491 41.571 42.059 0.004 0.000 0.910 26 L HN 0.200 nan 8.230 nan 0.000 0.437 27 A N 0.299 123.108 122.820 -0.017 0.000 1.933 27 A HA -0.120 4.200 4.320 0.000 0.000 0.218 27 A C 2.372 179.941 177.584 -0.025 0.000 1.175 27 A CA 1.704 53.727 52.037 -0.025 0.000 0.628 27 A CB -1.100 17.883 19.000 -0.028 0.000 0.814 27 A HN 0.437 nan 8.150 nan 0.000 0.444 28 G N -0.163 108.623 108.800 -0.023 0.000 2.402 28 G HA2 -0.093 3.868 3.960 0.000 0.000 0.216 28 G HA3 -0.093 3.868 3.960 0.000 0.000 0.216 28 G C 1.500 176.384 174.900 -0.027 0.000 1.162 28 G CA 1.068 46.150 45.100 -0.030 0.000 0.777 28 G HN 0.541 nan 8.290 nan 0.000 0.539 29 L N 1.366 122.592 121.223 0.006 0.000 2.012 29 L HA 0.069 4.409 4.340 0.000 0.000 0.210 29 L C 3.025 179.933 176.870 0.064 0.000 1.073 29 L CA 2.417 57.294 54.840 0.062 0.000 0.748 29 L CB -0.589 41.515 42.059 0.075 0.000 0.891 29 L HN 0.217 nan 8.230 nan 0.000 0.431 30 A N -0.523 122.311 122.820 0.025 0.000 1.902 30 A HA -0.242 4.078 4.320 0.000 0.000 0.217 30 A C 2.341 179.916 177.584 -0.015 0.000 1.181 30 A CA 2.112 54.156 52.037 0.011 0.000 0.623 30 A CB -0.555 18.432 19.000 -0.021 0.000 0.818 30 A HN 0.546 nan 8.150 nan 0.000 0.443 31 K N -0.433 119.942 120.400 -0.041 0.000 2.097 31 K HA 0.037 4.357 4.320 0.000 0.000 0.205 31 K C 2.157 178.697 176.600 -0.100 0.000 1.050 31 K CA 0.993 57.244 56.287 -0.059 0.000 0.938 31 K CB -0.242 32.224 32.500 -0.056 0.000 0.718 31 K HN 0.438 nan 8.250 nan 0.000 0.442 32 A N 0.765 123.487 122.820 -0.163 0.000 2.014 32 A HA -0.073 4.247 4.320 0.000 0.000 0.218 32 A C 0.347 177.630 177.584 -0.503 0.000 1.163 32 A CA 0.893 52.719 52.037 -0.352 0.000 0.652 32 A CB -0.073 18.638 19.000 -0.481 0.000 0.808 32 A HN 0.219 nan 8.150 nan 0.000 0.449 33 H N -0.882 118.177 119.070 -0.017 0.000 2.791 33 H HA 0.227 4.783 4.556 0.000 0.000 0.272 33 H C -2.167 173.152 175.328 -0.015 0.000 1.188 33 H CA -1.848 54.192 56.048 -0.013 0.000 1.436 33 H CB 0.933 30.689 29.762 -0.010 0.000 1.467 33 H HN 0.236 nan 8.280 nan 0.000 0.500 34 P HA -0.137 nan 4.420 nan 0.000 0.225 34 P C 1.429 178.753 177.300 0.039 0.000 1.148 34 P CA 0.859 63.978 63.100 0.032 0.000 0.779 34 P CB 0.234 31.940 31.700 0.010 0.000 0.780 35 S N -1.511 114.225 115.700 0.061 0.000 2.555 35 S HA 0.013 4.483 4.470 0.000 0.000 0.230 35 S C 0.830 175.454 174.600 0.040 0.000 0.978 35 S CA 0.157 58.380 58.200 0.039 0.000 0.934 35 S CB -0.948 62.271 63.200 0.031 0.000 0.766 35 S HN 0.065 nan 8.310 nan 0.000 0.533 36 L N 0.721 121.976 121.223 0.054 0.000 2.322 36 L HA 0.573 4.913 4.340 0.000 0.000 0.269 36 L C -0.426 176.454 176.870 0.017 0.000 1.012 36 L CA -0.687 54.182 54.840 0.048 0.000 0.815 36 L CB 2.018 44.114 42.059 0.061 0.000 1.295 36 L HN -0.072 nan 8.230 nan 0.000 0.438 37 T N 2.594 117.152 114.554 0.006 0.000 2.840 37 T HA 0.422 4.772 4.350 0.000 0.000 0.287 37 T C -0.817 173.785 174.700 -0.164 0.000 0.991 37 T CA -0.352 61.680 62.100 -0.113 0.000 0.964 37 T CB 1.502 70.273 68.868 -0.162 0.000 0.954 37 T HN 0.243 nan 8.240 nan 0.000 0.438 38 L N 5.455 126.559 121.223 -0.198 0.000 2.265 38 L HA 0.434 4.774 4.340 0.000 0.000 0.288 38 L C -0.234 176.436 176.870 -0.333 0.000 1.058 38 L CA -0.075 54.669 54.840 -0.161 0.000 0.809 38 L CB 0.139 42.141 42.059 -0.094 0.000 1.179 38 L HN 0.633 nan 8.230 nan 0.000 0.429 39 H N 4.254 123.128 119.070 -0.325 0.000 2.496 39 H HA 0.518 5.074 4.556 0.000 0.000 0.342 39 H C -0.857 174.266 175.328 -0.342 0.000 1.170 39 H CA -0.813 54.970 56.048 -0.441 0.000 1.274 39 H CB 1.596 30.774 29.762 -0.973 0.000 1.538 39 H HN 0.561 nan 8.280 nan 0.000 0.542 40 Q N 0.918 120.651 119.800 -0.111 0.000 2.413 40 Q HA 0.175 4.515 4.340 0.000 0.000 0.276 40 Q C -0.745 175.242 176.000 -0.022 0.000 1.099 40 Q CA -0.862 54.901 55.803 -0.067 0.000 0.814 40 Q CB 2.176 30.885 28.738 -0.048 0.000 1.379 40 Q HN 0.618 nan 8.270 nan 0.000 0.436 41 D N 1.272 121.674 120.400 0.004 0.000 2.956 41 D HA -0.099 4.541 4.640 0.000 0.000 0.240 41 D C -2.219 174.128 176.300 0.079 0.000 1.141 41 D CA 0.490 54.511 54.000 0.034 0.000 0.820 41 D CB -0.918 39.897 40.800 0.025 0.000 0.988 41 D HN 0.427 nan 8.370 nan 0.000 0.417 42 P HA 0.431 nan 4.420 nan 0.000 0.286 42 P C -0.222 177.128 177.300 0.084 0.000 1.292 42 P CA -0.746 62.422 63.100 0.113 0.000 0.842 42 P CB 1.079 32.870 31.700 0.152 0.000 1.207 43 V N 1.819 121.772 119.914 0.065 0.000 2.555 43 V HA 0.275 4.395 4.120 0.000 0.000 0.286 43 V C -0.074 176.096 176.094 0.126 0.000 1.044 43 V CA 0.653 62.959 62.300 0.011 0.000 1.026 43 V CB -0.930 30.908 31.823 0.024 0.000 0.981 43 V HN 0.731 nan 8.190 nan 0.000 0.480 44 Y N 2.290 122.644 120.300 0.091 0.000 2.779 44 Y HA 0.778 5.328 4.550 0.000 0.000 0.340 44 Y C -1.359 174.634 175.900 0.155 0.000 1.252 44 Y CA -1.506 56.643 58.100 0.083 0.000 1.072 44 Y CB 1.353 39.827 38.460 0.023 0.000 1.343 44 Y HN 0.192 nan 8.280 nan 0.000 0.450 45 V N 1.834 121.964 119.914 0.360 0.000 2.656 45 V HA 0.808 4.928 4.120 0.000 0.000 0.307 45 V C -0.321 175.971 176.094 0.329 0.000 1.051 45 V CA 0.086 62.553 62.300 0.278 0.000 0.893 45 V CB 1.704 33.624 31.823 0.162 0.000 0.999 45 V HN 1.138 nan 8.190 nan 0.000 0.426 46 T N 1.629 116.380 114.554 0.328 0.000 2.864 46 T HA 0.639 4.989 4.350 0.000 0.000 0.289 46 T C -0.269 174.526 174.700 0.158 0.000 1.082 46 T CA -1.065 61.180 62.100 0.241 0.000 1.009 46 T CB 1.492 70.527 68.868 0.279 0.000 1.234 46 T HN 0.484 nan 8.240 nan 0.000 0.526 47 R N 0.192 120.758 120.500 0.111 0.000 2.623 47 R HA 0.437 4.777 4.340 0.000 0.000 0.271 47 R C 1.606 177.956 176.300 0.082 0.000 1.043 47 R CA 0.193 56.337 56.100 0.074 0.000 1.083 47 R CB 0.270 30.601 30.300 0.052 0.000 0.974 47 R HN 0.847 nan 8.270 nan 0.000 0.436 48 A N 2.608 125.462 122.820 0.055 0.000 2.070 48 A HA -0.172 4.149 4.320 0.000 0.000 0.220 48 A C 1.236 178.845 177.584 0.043 0.000 1.159 48 A CA 1.706 53.769 52.037 0.043 0.000 0.656 48 A CB -0.250 18.761 19.000 0.020 0.000 0.800 48 A HN 0.868 nan 8.150 nan 0.000 0.453 49 D N -0.242 120.180 120.400 0.038 0.000 2.328 49 D HA 0.345 4.985 4.640 0.000 0.000 0.221 49 D C 0.590 176.911 176.300 0.035 0.000 1.072 49 D CA 0.497 54.515 54.000 0.030 0.000 0.850 49 D CB -0.483 40.328 40.800 0.018 0.000 0.922 49 D HN 0.334 nan 8.370 nan 0.000 0.516 50 A N 1.792 124.643 122.820 0.052 0.000 2.371 50 A HA 0.491 4.812 4.320 0.000 0.000 0.257 50 A C -2.178 175.434 177.584 0.048 0.000 1.089 50 A CA -1.056 51.009 52.037 0.046 0.000 0.794 50 A CB 0.059 19.095 19.000 0.060 0.000 1.029 50 A HN 0.095 nan 8.150 nan 0.000 0.488 51 P HA 0.310 nan 4.420 nan 0.000 0.279 51 P C -0.855 176.447 177.300 0.003 0.000 1.239 51 P CA -0.181 62.921 63.100 0.003 0.000 0.789 51 P CB 1.073 32.765 31.700 -0.014 0.000 0.933 52 V N 2.932 122.846 119.914 -0.001 0.000 2.348 52 V HA 0.372 4.492 4.120 0.000 0.000 0.270 52 V C 0.898 176.987 176.094 -0.009 0.000 1.037 52 V CA -0.759 61.541 62.300 -0.001 0.000 0.872 52 V CB 0.497 32.321 31.823 0.000 0.000 1.002 52 V HN 0.743 nan 8.190 nan 0.000 0.464 53 A N 4.095 126.910 122.820 -0.008 0.000 2.477 53 A HA 0.540 4.860 4.320 0.000 0.000 0.246 53 A C 1.495 179.072 177.584 -0.012 0.000 1.078 53 A CA 0.648 52.678 52.037 -0.012 0.000 0.770 53 A CB -0.179 18.815 19.000 -0.009 0.000 1.011 53 A HN 2.097 nan 8.150 nan 0.000 0.494 54 G N 1.422 110.213 108.800 -0.016 0.000 2.176 54 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 54 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 54 G C 0.136 175.028 174.900 -0.014 0.000 0.979 54 G CA 0.768 45.859 45.100 -0.014 0.000 0.641 54 G HN 0.859 nan 8.290 nan 0.000 0.530 55 K N -0.034 120.356 120.400 -0.015 0.000 2.318 55 K HA 0.632 4.952 4.320 0.000 0.000 0.249 55 K C 0.252 176.839 176.600 -0.021 0.000 0.942 55 K CA -1.032 55.246 56.287 -0.015 0.000 0.808 55 K CB 2.968 35.462 32.500 -0.010 0.000 1.189 55 K HN 0.015 nan 8.250 nan 0.000 0.428 56 V N 2.045 121.947 119.914 -0.020 0.000 2.694 56 V HA 0.015 4.135 4.120 0.000 0.000 0.306 56 V C 0.226 176.307 176.094 -0.021 0.000 1.054 56 V CA 0.193 62.478 62.300 -0.024 0.000 1.161 56 V CB 0.807 32.620 31.823 -0.016 0.000 0.916 56 V HN 0.886 nan 8.190 nan 0.000 0.490 57 A N 5.982 128.785 122.820 -0.028 0.000 2.305 57 A HA 0.756 5.076 4.320 0.000 0.000 0.322 57 A C -0.845 176.731 177.584 -0.014 0.000 1.187 57 A CA -0.485 51.538 52.037 -0.023 0.000 0.825 57 A CB 0.947 19.924 19.000 -0.038 0.000 1.164 57 A HN 0.725 nan 8.150 nan 0.000 0.498 58 L N 2.781 124.002 121.223 -0.003 0.000 2.322 58 L HA 0.794 5.135 4.340 0.000 0.000 0.281 58 L C -1.080 175.801 176.870 0.018 0.000 1.014 58 L CA -0.592 54.252 54.840 0.008 0.000 0.815 58 L CB 1.538 43.602 42.059 0.008 0.000 1.247 58 L HN 0.691 nan 8.230 nan 0.000 0.421 59 L N 3.873 125.111 121.223 0.026 0.000 2.388 59 L HA 0.861 5.201 4.340 0.000 0.000 0.264 59 L C -0.689 176.204 176.870 0.038 0.000 0.998 59 L CA 0.248 55.114 54.840 0.043 0.000 0.817 59 L CB 2.195 44.280 42.059 0.043 0.000 1.338 59 L HN 0.685 nan 8.230 nan 0.000 0.414 60 S N 1.289 116.994 115.700 0.008 0.000 2.840 60 S HA 1.027 5.497 4.470 0.000 0.000 0.307 60 S C -0.745 173.826 174.600 -0.049 0.000 1.180 60 S CA -0.029 58.075 58.200 -0.160 0.000 0.846 60 S CB 1.559 64.449 63.200 -0.518 0.000 1.233 60 S HN 1.395 nan 8.310 nan 0.000 0.548 61 G N -1.103 107.563 108.800 -0.222 0.000 2.322 61 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 61 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 61 G C -0.392 174.701 174.900 0.323 0.000 1.369 61 G CA 0.277 45.475 45.100 0.163 0.000 0.821 61 G HN 1.616 nan 8.290 nan 0.000 0.536 62 G N -1.910 107.150 108.800 0.432 0.000 2.323 62 G HA2 0.658 4.618 3.960 0.000 0.000 0.291 62 G HA3 0.658 4.618 3.960 0.000 0.000 0.291 62 G C 0.142 175.254 174.900 0.353 0.000 1.278 62 G CA 0.370 45.730 45.100 0.433 0.000 0.860 62 G HN 1.841 nan 8.290 nan 0.000 0.504 63 G N -0.136 108.876 108.800 0.353 0.000 2.527 63 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 63 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 63 G C 0.538 175.539 174.900 0.168 0.000 1.231 63 G CA 0.849 46.095 45.100 0.243 0.000 0.838 63 G HN 0.925 nan 8.290 nan 0.000 0.570 64 S N -0.910 114.817 115.700 0.044 0.000 2.596 64 S HA 0.490 4.960 4.470 0.000 0.000 0.260 64 S C 1.403 175.875 174.600 -0.214 0.000 1.336 64 S CA 0.952 59.127 58.200 -0.042 0.000 0.993 64 S CB 1.032 64.194 63.200 -0.063 0.000 0.923 64 S HN 1.944 nan 8.310 nan 0.000 0.567 65 G N 0.412 109.073 108.800 -0.232 0.000 2.163 65 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 65 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 65 G C 0.106 174.885 174.900 -0.201 0.000 0.991 65 G CA -0.046 44.878 45.100 -0.293 0.000 0.653 65 G HN 0.737 nan 8.290 nan 0.000 0.518 66 H N 0.242 119.391 119.070 0.132 0.000 2.923 66 H HA 0.277 4.833 4.556 0.000 0.000 0.268 66 H C 0.712 176.053 175.328 0.021 0.000 1.148 66 H CA -0.002 56.093 56.048 0.078 0.000 1.146 66 H CB 0.503 30.290 29.762 0.042 0.000 1.607 66 H HN 0.507 nan 8.280 nan 0.000 0.566 67 E N 3.320 123.560 120.200 0.066 0.000 2.653 67 E HA -0.065 4.285 4.350 0.000 0.000 0.264 67 E C -1.376 175.214 176.600 -0.017 0.000 0.949 67 E CA -0.455 55.945 56.400 -0.001 0.000 0.953 67 E CB 0.808 30.497 29.700 -0.019 0.000 0.925 67 E HN 0.248 nan 8.360 nan 0.000 0.475 68 P HA -0.077 nan 4.420 nan 0.000 0.249 68 P C -0.089 177.016 177.300 -0.325 0.000 1.229 68 P CA 0.449 63.417 63.100 -0.220 0.000 0.788 68 P CB 0.324 31.823 31.700 -0.336 0.000 1.072 69 M N 0.808 120.354 119.600 -0.091 0.000 2.188 69 M HA 0.092 4.572 4.480 0.000 0.000 0.354 69 M C 0.758 177.018 176.300 -0.067 0.000 1.342 69 M CA 0.032 55.304 55.300 -0.046 0.000 1.117 69 M CB 0.515 33.104 32.600 -0.020 0.000 1.670 69 M HN -0.047 nan 8.290 nan 0.000 0.466 70 H N 2.943 122.119 119.070 0.176 0.000 2.705 70 H HA 0.106 4.662 4.556 0.000 0.000 0.269 70 H C 1.592 176.967 175.328 0.079 0.000 0.998 70 H CA 0.332 56.515 56.048 0.225 0.000 1.193 70 H CB 0.366 30.271 29.762 0.239 0.000 1.485 70 H HN 0.812 nan 8.280 nan 0.000 0.521 71 C N 0.609 119.968 119.300 0.098 0.000 2.432 71 C HA -0.021 4.440 4.460 0.000 0.000 0.280 71 C C 2.812 177.743 174.990 -0.098 0.000 1.353 71 C CA 1.130 60.169 59.018 0.035 0.000 1.766 71 C CB -1.228 26.540 27.740 0.047 0.000 1.924 71 C HN 0.637 nan 8.230 nan 0.000 0.509 72 G N -1.513 107.115 108.800 -0.286 0.000 2.679 72 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 72 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 72 G C 0.890 175.537 174.900 -0.421 0.000 1.137 72 G CA 0.340 45.188 45.100 -0.420 0.000 0.787 72 G HN 0.706 nan 8.290 nan 0.000 0.534 73 Y N -0.160 120.154 120.300 0.022 0.000 2.555 73 Y HA 0.439 4.989 4.550 0.000 0.000 0.259 73 Y C 0.675 176.574 175.900 -0.002 0.000 1.179 73 Y CA -0.938 57.167 58.100 0.007 0.000 1.230 73 Y CB 0.462 38.954 38.460 0.053 0.000 1.146 73 Y HN -0.008 nan 8.280 nan 0.000 0.526 74 I N 1.159 121.778 120.570 0.081 0.000 2.371 74 I HA 0.536 4.706 4.170 0.000 0.000 0.290 74 I C 0.662 176.791 176.117 0.020 0.000 1.028 74 I CA 0.226 61.563 61.300 0.062 0.000 1.345 74 I CB 0.775 38.811 38.000 0.060 0.000 1.407 74 I HN 0.275 nan 8.210 nan 0.000 0.501 75 G N 4.689 113.501 108.800 0.020 0.000 2.352 75 G HA2 0.028 3.988 3.960 0.000 0.000 0.302 75 G HA3 0.028 3.988 3.960 0.000 0.000 0.302 75 G C -1.453 173.444 174.900 -0.005 0.000 1.370 75 G CA -0.903 44.201 45.100 0.007 0.000 0.918 75 G HN 0.560 nan 8.290 nan 0.000 0.610 76 Q N -0.160 119.647 119.800 0.012 0.000 2.315 76 Q HA 0.392 4.732 4.340 0.000 0.000 0.289 76 Q C 1.460 177.419 176.000 -0.068 0.000 1.044 76 Q CA 1.820 57.626 55.803 0.005 0.000 0.920 76 Q CB 0.169 28.951 28.738 0.073 0.000 1.214 76 Q HN 2.486 nan 8.270 nan 0.000 0.392 77 G N 2.746 111.500 108.800 -0.077 0.000 2.162 77 G HA2 -0.307 3.654 3.960 0.000 0.000 0.260 77 G HA3 -0.307 3.654 3.960 0.000 0.000 0.260 77 G C -0.138 174.679 174.900 -0.139 0.000 0.976 77 G CA 0.727 45.746 45.100 -0.134 0.000 0.655 77 G HN 0.657 nan 8.290 nan 0.000 0.533 78 M N -1.645 117.903 119.600 -0.086 0.000 2.262 78 M HA 0.619 5.099 4.480 0.000 0.000 0.503 78 M C -0.386 175.911 176.300 -0.006 0.000 2.129 78 M CA -0.654 54.610 55.300 -0.061 0.000 0.869 78 M CB 0.316 32.875 32.600 -0.069 0.000 3.765 78 M HN -0.005 nan 8.290 nan 0.000 0.742 79 L N 1.412 122.661 121.223 0.043 0.000 2.456 79 L HA 0.153 4.494 4.340 0.000 0.000 0.272 79 L C 0.793 177.691 176.870 0.047 0.000 1.189 79 L CA -0.210 54.666 54.840 0.061 0.000 0.846 79 L CB 0.925 43.055 42.059 0.119 0.000 1.111 79 L HN 0.685 nan 8.230 nan 0.000 0.475 80 S N 0.916 116.637 115.700 0.036 0.000 2.496 80 S HA 0.187 4.657 4.470 0.000 0.000 0.224 80 S C 0.552 175.185 174.600 0.054 0.000 0.996 80 S CA 0.558 58.778 58.200 0.032 0.000 0.927 80 S CB 0.301 63.507 63.200 0.011 0.000 0.774 80 S HN 0.922 nan 8.310 nan 0.000 0.524 81 G N -0.364 108.476 108.800 0.066 0.000 2.368 81 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 81 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 81 G C -2.017 172.946 174.900 0.104 0.000 1.467 81 G CA -0.083 45.073 45.100 0.095 0.000 0.804 81 G HN 0.388 nan 8.290 nan 0.000 0.535 82 A N -1.304 121.600 122.820 0.140 0.000 2.587 82 A HA 0.706 5.026 4.320 0.000 0.000 0.293 82 A C -0.914 176.773 177.584 0.173 0.000 1.087 82 A CA -0.420 51.709 52.037 0.152 0.000 0.692 82 A CB 1.351 20.472 19.000 0.202 0.000 1.291 82 A HN 1.637 nan 8.150 nan 0.000 0.407 83 C N 2.981 122.380 119.300 0.165 0.000 2.492 83 C HA 0.537 4.997 4.460 0.000 0.000 0.284 83 C C -2.452 172.643 174.990 0.173 0.000 1.082 83 C CA -1.261 57.849 59.018 0.153 0.000 1.555 83 C CB -0.052 27.719 27.740 0.051 0.000 1.798 83 C HN 0.639 nan 8.230 nan 0.000 0.413 84 P HA 0.301 nan 4.420 nan 0.000 0.269 84 P C 0.227 177.598 177.300 0.119 0.000 1.209 84 P CA 0.924 64.118 63.100 0.158 0.000 0.776 84 P CB 1.158 32.931 31.700 0.122 0.000 0.876 85 G N 1.521 110.390 108.800 0.115 0.000 3.016 85 G HA2 0.361 4.321 3.960 0.000 0.000 0.270 85 G HA3 0.361 4.321 3.960 0.000 0.000 0.270 85 G C -0.397 174.530 174.900 0.045 0.000 1.352 85 G CA -0.498 44.647 45.100 0.076 0.000 1.060 85 G HN 0.358 nan 8.290 nan 0.000 0.538 86 E N -0.609 119.602 120.200 0.019 0.000 2.397 86 E HA 0.119 4.469 4.350 0.000 0.000 0.254 86 E C 0.407 176.986 176.600 -0.035 0.000 1.231 86 E CA -0.309 56.080 56.400 -0.018 0.000 0.954 86 E CB 0.947 30.632 29.700 -0.025 0.000 1.024 86 E HN 0.286 nan 8.360 nan 0.000 0.481 87 I N 1.702 122.208 120.570 -0.108 0.000 2.919 87 I HA -0.240 3.930 4.170 0.000 0.000 0.299 87 I C 0.330 176.387 176.117 -0.099 0.000 1.221 87 I CA 0.540 61.701 61.300 -0.232 0.000 1.424 87 I CB -0.426 37.337 38.000 -0.396 0.000 1.358 87 I HN 0.398 nan 8.210 nan 0.000 0.551 88 F N 3.009 122.910 119.950 -0.082 0.000 3.105 88 F HA -0.256 4.271 4.527 0.000 0.000 0.280 88 F C 0.614 176.342 175.800 -0.121 0.000 0.894 88 F CA 0.588 58.575 58.000 -0.022 0.000 0.992 88 F CB -2.797 36.201 39.000 -0.003 0.000 1.047 88 F HN 0.462 nan 8.300 nan 0.000 0.607 89 T N -0.960 113.658 114.554 0.106 0.000 2.879 89 T HA 0.415 4.765 4.350 0.000 0.000 0.290 89 T C 0.031 174.776 174.700 0.075 0.000 0.993 89 T CA -0.372 61.745 62.100 0.029 0.000 0.975 89 T CB 2.322 71.188 68.868 -0.003 0.000 0.981 89 T HN 0.207 nan 8.240 nan 0.000 0.439 90 S N 4.371 120.117 115.700 0.077 0.000 2.558 90 S HA 0.149 4.619 4.470 0.000 0.000 0.291 90 S C -2.014 172.633 174.600 0.079 0.000 1.306 90 S CA -0.915 57.363 58.200 0.129 0.000 1.056 90 S CB 0.008 63.289 63.200 0.135 0.000 0.836 90 S HN 0.450 nan 8.310 nan 0.000 0.504 91 P HA 0.132 nan 4.420 nan 0.000 0.272 91 P C -0.119 177.153 177.300 -0.046 0.000 1.223 91 P CA -0.340 62.767 63.100 0.012 0.000 0.784 91 P CB 0.106 31.799 31.700 -0.012 0.000 0.923 92 T N -0.190 114.342 114.554 -0.035 0.000 2.860 92 T HA 0.167 4.517 4.350 0.000 0.000 0.299 92 T C -1.777 172.870 174.700 -0.088 0.000 1.045 92 T CA -1.446 60.626 62.100 -0.047 0.000 1.071 92 T CB -0.404 68.450 68.868 -0.024 0.000 0.985 92 T HN 0.215 nan 8.240 nan 0.000 0.537 93 P HA -0.121 nan 4.420 nan 0.000 0.218 93 P C 1.486 178.750 177.300 -0.059 0.000 1.148 93 P CA 1.094 64.134 63.100 -0.099 0.000 0.822 93 P CB -0.047 31.610 31.700 -0.071 0.000 0.784 94 D N 0.526 120.900 120.400 -0.044 0.000 2.149 94 D HA -0.216 4.424 4.640 0.000 0.000 0.198 94 D C 1.477 177.801 176.300 0.040 0.000 0.990 94 D CA 1.519 55.514 54.000 -0.008 0.000 0.839 94 D CB -0.704 40.088 40.800 -0.014 0.000 0.948 94 D HN 0.179 nan 8.370 nan 0.000 0.460 95 K N 0.158 120.565 120.400 0.012 0.000 2.057 95 K HA -0.003 4.317 4.320 0.000 0.000 0.206 95 K C 2.535 179.070 176.600 -0.108 0.000 1.050 95 K CA 1.020 57.326 56.287 0.032 0.000 0.935 95 K CB -0.049 32.477 32.500 0.043 0.000 0.715 95 K HN 0.224 nan 8.250 nan 0.000 0.439 96 I N 0.184 120.658 120.570 -0.160 0.000 2.226 96 I HA -0.260 3.910 4.170 0.000 0.000 0.245 96 I C 2.240 178.256 176.117 -0.169 0.000 1.100 96 I CA 1.129 62.283 61.300 -0.244 0.000 1.374 96 I CB -0.266 37.484 38.000 -0.417 0.000 1.057 96 I HN 0.074 nan 8.210 nan 0.000 0.413 97 F N 2.055 121.874 119.950 -0.219 0.000 2.102 97 F HA -0.220 4.307 4.527 0.000 0.000 0.298 97 F C 2.549 178.216 175.800 -0.222 0.000 1.105 97 F CA 1.673 59.566 58.000 -0.180 0.000 1.239 97 F CB -0.059 38.864 39.000 -0.128 0.000 0.991 97 F HN -0.036 nan 8.300 nan 0.000 0.474 98 E N -0.329 119.850 120.200 -0.035 0.000 2.107 98 E HA -0.208 4.142 4.350 0.000 0.000 0.191 98 E C 2.466 178.634 176.600 -0.719 0.000 0.982 98 E CA 1.126 57.407 56.400 -0.199 0.000 0.809 98 E CB -1.272 28.461 29.700 0.056 0.000 0.756 98 E HN 0.542 nan 8.360 nan 0.000 0.459 99 C N 0.937 119.601 119.300 -1.060 0.000 2.432 99 C HA -0.009 4.451 4.460 0.000 0.000 0.277 99 C C 2.862 177.520 174.990 -0.554 0.000 1.249 99 C CA 1.285 59.585 59.018 -1.196 0.000 1.725 99 C CB -0.963 26.271 27.740 -0.843 0.000 2.028 99 C HN 0.458 nan 8.230 nan 0.000 0.477 100 A N 0.211 122.778 122.820 -0.422 0.000 1.933 100 A HA -0.113 4.207 4.320 0.000 0.000 0.218 100 A C 2.248 179.626 177.584 -0.343 0.000 1.175 100 A CA 1.948 53.796 52.037 -0.315 0.000 0.628 100 A CB -0.539 18.291 19.000 -0.284 0.000 0.814 100 A HN 0.608 nan 8.150 nan 0.000 0.444 101 M N -1.122 118.204 119.600 -0.457 0.000 2.175 101 M HA -0.137 4.343 4.480 0.000 0.000 0.264 101 M C 2.268 178.428 176.300 -0.234 0.000 1.063 101 M CA 1.786 56.859 55.300 -0.378 0.000 1.119 101 M CB -1.031 31.313 32.600 -0.427 0.000 1.377 101 M HN 0.589 nan 8.290 nan 0.000 0.415 102 Q N 0.949 120.603 119.800 -0.243 0.000 2.167 102 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 102 Q C 1.715 177.658 176.000 -0.095 0.000 0.970 102 Q CA 1.495 57.214 55.803 -0.141 0.000 0.855 102 Q CB -0.206 28.433 28.738 -0.164 0.000 0.911 102 Q HN 0.483 nan 8.270 nan 0.000 0.438 103 V N -2.118 117.722 119.914 -0.123 0.000 3.650 103 V HA 0.161 4.281 4.120 0.000 0.000 0.271 103 V C 0.409 176.461 176.094 -0.071 0.000 1.281 103 V CA 0.231 62.489 62.300 -0.070 0.000 1.120 103 V CB -0.359 31.430 31.823 -0.057 0.000 0.856 103 V HN 0.104 nan 8.190 nan 0.000 0.443 104 D N 2.416 122.756 120.400 -0.101 0.000 2.451 104 D HA 0.246 4.886 4.640 0.000 0.000 0.254 104 D C 1.209 177.469 176.300 -0.067 0.000 1.204 104 D CA 1.062 55.004 54.000 -0.096 0.000 0.896 104 D CB 1.168 41.891 40.800 -0.128 0.000 1.136 104 D HN 0.345 nan 8.370 nan 0.000 0.499 105 G N 2.157 110.924 108.800 -0.055 0.000 3.337 105 G HA2 0.392 4.352 3.960 0.000 0.000 0.246 105 G HA3 0.392 4.352 3.960 0.000 0.000 0.246 105 G C 1.078 175.953 174.900 -0.041 0.000 1.131 105 G CA 0.174 45.250 45.100 -0.039 0.000 0.773 105 G HN 0.894 nan 8.290 nan 0.000 0.544 106 G N 0.472 109.241 108.800 -0.053 0.000 2.195 106 G HA2 -0.235 3.726 3.960 0.000 0.000 0.246 106 G HA3 -0.235 3.726 3.960 0.000 0.000 0.246 106 G C 0.776 175.642 174.900 -0.056 0.000 0.984 106 G CA 0.384 45.453 45.100 -0.052 0.000 0.633 106 G HN 0.432 nan 8.290 nan 0.000 0.525 107 E N 0.807 120.972 120.200 -0.057 0.000 2.499 107 E HA 0.455 4.805 4.350 0.000 0.000 0.199 107 E C 1.183 177.731 176.600 -0.086 0.000 1.016 107 E CA 0.608 56.971 56.400 -0.061 0.000 0.933 107 E CB 0.481 30.156 29.700 -0.041 0.000 1.050 107 E HN 1.799 nan 8.360 nan 0.000 0.462 108 G N 0.227 108.965 108.800 -0.102 0.000 2.662 108 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 108 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 108 G C -0.798 174.052 174.900 -0.083 0.000 1.271 108 G CA -0.647 44.379 45.100 -0.124 0.000 0.816 108 G HN 0.034 nan 8.290 nan 0.000 0.608 109 V N 1.096 120.968 119.914 -0.072 0.000 2.540 109 V HA 0.710 4.830 4.120 0.000 0.000 0.302 109 V C 0.005 176.098 176.094 -0.003 0.000 1.035 109 V CA -0.807 61.467 62.300 -0.044 0.000 0.873 109 V CB 1.617 33.400 31.823 -0.066 0.000 0.992 109 V HN 1.112 nan 8.190 nan 0.000 0.428 110 L N 6.022 127.254 121.223 0.015 0.000 2.282 110 L HA 0.588 4.928 4.340 0.000 0.000 0.288 110 L C -0.686 176.217 176.870 0.056 0.000 1.033 110 L CA 0.082 54.950 54.840 0.047 0.000 0.807 110 L CB 1.091 43.171 42.059 0.034 0.000 1.209 110 L HN 0.538 nan 8.230 nan 0.000 0.423 111 L N 6.333 127.611 121.223 0.091 0.000 2.272 111 L HA 0.424 4.764 4.340 0.000 0.000 0.289 111 L C -0.537 176.333 176.870 0.001 0.000 1.032 111 L CA -0.662 54.234 54.840 0.094 0.000 0.810 111 L CB 1.336 43.524 42.059 0.215 0.000 1.205 111 L HN 0.452 nan 8.230 nan 0.000 0.422 112 I N 5.331 125.853 120.570 -0.081 0.000 2.325 112 I HA 0.360 4.530 4.170 0.000 0.000 0.291 112 I C 0.181 176.090 176.117 -0.348 0.000 1.019 112 I CA -0.225 60.994 61.300 -0.136 0.000 1.302 112 I CB 1.151 39.101 38.000 -0.082 0.000 1.401 112 I HN 0.444 nan 8.210 nan 0.000 0.485 113 I N 6.280 126.662 120.570 -0.313 0.000 2.418 113 I HA 0.314 4.484 4.170 0.000 0.000 0.287 113 I C 0.288 176.288 176.117 -0.195 0.000 1.008 113 I CA -0.914 60.100 61.300 -0.477 0.000 1.104 113 I CB 1.692 39.465 38.000 -0.378 0.000 1.264 113 I HN 0.379 nan 8.210 nan 0.000 0.438 114 K N 3.362 123.707 120.400 -0.092 0.000 2.326 114 K HA 0.099 4.419 4.320 0.000 0.000 0.275 114 K C 0.170 176.724 176.600 -0.075 0.000 1.018 114 K CA -0.454 55.840 56.287 0.011 0.000 0.962 114 K CB 0.553 33.194 32.500 0.235 0.000 0.953 114 K HN 0.371 nan 8.250 nan 0.000 0.475 115 N N 3.118 121.651 118.700 -0.278 0.000 2.605 115 N HA 0.008 4.748 4.740 0.000 0.000 0.282 115 N C -1.745 173.354 175.510 -0.685 0.000 1.206 115 N CA 0.445 53.286 53.050 -0.348 0.000 1.074 115 N CB -0.331 38.004 38.487 -0.253 0.000 1.434 115 N HN 0.331 nan 8.380 nan 0.000 0.506 116 Y N -0.099 120.243 120.300 0.069 0.000 2.492 116 Y HA 0.225 4.775 4.550 0.000 0.000 0.346 116 Y C 1.718 177.662 175.900 0.073 0.000 0.997 116 Y CA -1.010 57.148 58.100 0.098 0.000 1.025 116 Y CB 1.523 40.059 38.460 0.126 0.000 1.263 116 Y HN 0.127 nan 8.280 nan 0.000 0.454 117 T N 1.330 116.019 114.554 0.225 0.000 2.620 117 T HA -0.263 4.087 4.350 0.000 0.000 0.267 117 T C 1.981 176.753 174.700 0.120 0.000 1.044 117 T CA 2.361 64.544 62.100 0.137 0.000 1.161 117 T CB -0.557 68.398 68.868 0.144 0.000 0.862 117 T HN 1.047 nan 8.240 nan 0.000 0.438 118 G N 1.070 109.947 108.800 0.127 0.000 2.402 118 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 118 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 118 G C 1.286 176.279 174.900 0.154 0.000 1.162 118 G CA 0.995 46.153 45.100 0.096 0.000 0.777 118 G HN 0.401 nan 8.290 nan 0.000 0.539 119 D N 0.600 121.138 120.400 0.230 0.000 2.097 119 D HA -0.066 4.574 4.640 0.000 0.000 0.197 119 D C 2.553 179.032 176.300 0.298 0.000 0.984 119 D CA 0.285 54.487 54.000 0.337 0.000 0.826 119 D CB -0.107 40.890 40.800 0.328 0.000 0.973 119 D HN 0.171 nan 8.370 nan 0.000 0.460 120 I N 0.510 121.177 120.570 0.160 0.000 2.179 120 I HA -0.195 3.975 4.170 0.000 0.000 0.242 120 I C 2.373 178.527 176.117 0.062 0.000 1.088 120 I CA 0.663 62.008 61.300 0.075 0.000 1.357 120 I CB -0.774 37.223 38.000 -0.005 0.000 1.051 120 I HN 0.087 nan 8.210 nan 0.000 0.409 121 L N 1.557 122.813 121.223 0.054 0.000 1.989 121 L HA -0.227 4.114 4.340 0.000 0.000 0.211 121 L C 2.141 179.040 176.870 0.049 0.000 1.071 121 L CA 2.028 56.882 54.840 0.024 0.000 0.749 121 L CB -0.921 41.153 42.059 0.026 0.000 0.890 121 L HN 0.207 nan 8.230 nan 0.000 0.431 122 N N -1.049 117.699 118.700 0.080 0.000 2.171 122 N HA -0.129 4.611 4.740 0.000 0.000 0.184 122 N C 1.802 177.309 175.510 -0.005 0.000 1.021 122 N CA 1.509 54.569 53.050 0.017 0.000 0.854 122 N CB -0.453 38.024 38.487 -0.017 0.000 0.994 122 N HN 0.342 nan 8.380 nan 0.000 0.426 123 F N 1.803 121.774 119.950 0.035 0.000 2.234 123 F HA 0.001 4.528 4.527 0.000 0.000 0.299 123 F C 2.237 178.086 175.800 0.082 0.000 1.087 123 F CA 0.863 58.894 58.000 0.052 0.000 1.340 123 F CB -0.041 38.994 39.000 0.058 0.000 1.031 123 F HN 0.079 nan 8.300 nan 0.000 0.500 124 E N -0.741 119.594 120.200 0.224 0.000 2.107 124 E HA -0.132 4.218 4.350 0.000 0.000 0.191 124 E C 2.096 178.837 176.600 0.236 0.000 0.982 124 E CA 1.560 58.095 56.400 0.225 0.000 0.809 124 E CB -0.333 29.213 29.700 -0.257 0.000 0.756 124 E HN 0.295 nan 8.360 nan 0.000 0.459 125 T N 1.098 115.714 114.554 0.103 0.000 2.746 125 T HA -0.151 4.199 4.350 0.000 0.000 0.267 125 T C 2.010 176.724 174.700 0.024 0.000 1.039 125 T CA 1.245 63.379 62.100 0.056 0.000 1.142 125 T CB -0.163 68.714 68.868 0.015 0.000 0.866 125 T HN 0.236 nan 8.240 nan 0.000 0.444 126 A N 1.145 123.975 122.820 0.016 0.000 1.930 126 A HA -0.101 4.219 4.320 0.000 0.000 0.217 126 A C 2.547 180.146 177.584 0.025 0.000 1.175 126 A CA 1.948 54.000 52.037 0.026 0.000 0.627 126 A CB -1.210 17.766 19.000 -0.040 0.000 0.815 126 A HN 0.451 nan 8.150 nan 0.000 0.443 127 T N 0.184 114.732 114.554 -0.010 0.000 2.684 127 T HA -0.174 4.176 4.350 0.000 0.000 0.267 127 T C 1.762 176.169 174.700 -0.488 0.000 1.036 127 T CA 1.825 63.805 62.100 -0.201 0.000 1.148 127 T CB -0.276 68.513 68.868 -0.132 0.000 0.863 127 T HN 0.670 nan 8.240 nan 0.000 0.436 128 E N 0.600 120.537 120.200 -0.439 0.000 2.072 128 E HA -0.016 4.334 4.350 0.000 0.000 0.191 128 E C 2.316 178.856 176.600 -0.101 0.000 0.985 128 E CA 0.741 56.871 56.400 -0.451 0.000 0.801 128 E CB -0.274 29.289 29.700 -0.229 0.000 0.750 128 E HN 0.415 nan 8.360 nan 0.000 0.452 129 L N 0.812 122.027 121.223 -0.013 0.000 2.042 129 L HA -0.220 4.120 4.340 0.000 0.000 0.210 129 L C 2.489 179.529 176.870 0.284 0.000 1.076 129 L CA 0.940 55.824 54.840 0.073 0.000 0.749 129 L CB -0.413 41.642 42.059 -0.006 0.000 0.893 129 L HN 0.169 nan 8.230 nan 0.000 0.432 130 L N -1.126 120.247 121.223 0.250 0.000 1.994 130 L HA -0.270 4.070 4.340 0.000 0.000 0.208 130 L C 2.674 179.595 176.870 0.086 0.000 1.071 130 L CA 1.485 56.401 54.840 0.126 0.000 0.745 130 L CB -0.740 41.282 42.059 -0.061 0.000 0.892 130 L HN 0.295 nan 8.230 nan 0.000 0.431 131 H N 0.315 119.361 119.070 -0.041 0.000 2.319 131 H HA -0.228 4.328 4.556 0.000 0.000 0.297 131 H C 1.780 177.166 175.328 0.097 0.000 1.097 131 H CA 2.156 58.240 56.048 0.061 0.000 1.285 131 H CB 0.016 29.863 29.762 0.142 0.000 1.368 131 H HN 0.245 nan 8.280 nan 0.000 0.495 132 D N -0.711 119.803 120.400 0.190 0.000 2.309 132 D HA -0.081 4.559 4.640 0.000 0.000 0.212 132 D C 1.387 177.729 176.300 0.069 0.000 0.968 132 D CA 1.199 55.275 54.000 0.128 0.000 0.882 132 D CB -0.093 40.779 40.800 0.119 0.000 0.918 132 D HN 0.356 nan 8.370 nan 0.000 0.503 133 S N -1.341 114.415 115.700 0.094 0.000 2.557 133 S HA 0.365 4.835 4.470 0.000 0.000 0.223 133 S C 1.535 176.138 174.600 0.005 0.000 0.969 133 S CA 0.281 58.538 58.200 0.096 0.000 0.927 133 S CB 1.203 64.560 63.200 0.263 0.000 0.806 133 S HN 0.375 nan 8.310 nan 0.000 0.489 134 G N 1.100 109.864 108.800 -0.062 0.000 2.176 134 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 134 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 134 G C 0.083 174.917 174.900 -0.111 0.000 0.986 134 G CA -0.123 44.915 45.100 -0.103 0.000 0.643 134 G HN 0.409 nan 8.290 nan 0.000 0.522 135 V N 1.477 121.328 119.914 -0.105 0.000 2.488 135 V HA 0.366 4.486 4.120 0.000 0.000 0.277 135 V C 0.966 177.009 176.094 -0.086 0.000 1.046 135 V CA -0.008 62.225 62.300 -0.113 0.000 0.986 135 V CB 1.556 33.289 31.823 -0.151 0.000 0.989 135 V HN 0.411 nan 8.190 nan 0.000 0.475 136 K N 4.601 124.931 120.400 -0.117 0.000 2.338 136 K HA 0.470 4.790 4.320 0.000 0.000 0.290 136 K C -0.877 175.646 176.600 -0.127 0.000 1.069 136 K CA -0.080 56.105 56.287 -0.170 0.000 0.941 136 K CB 0.951 33.246 32.500 -0.342 0.000 1.023 136 K HN 0.528 nan 8.250 nan 0.000 0.477 137 V N 3.016 122.950 119.914 0.035 0.000 2.962 137 V HA 0.658 4.778 4.120 0.000 0.000 0.313 137 V C -1.102 175.173 176.094 0.302 0.000 1.099 137 V CA -0.213 62.142 62.300 0.092 0.000 0.971 137 V CB 2.312 34.162 31.823 0.046 0.000 1.028 137 V HN 0.971 nan 8.190 nan 0.000 0.430 138 T N 2.378 117.089 114.554 0.262 0.000 2.754 138 T HA 0.771 5.121 4.350 0.000 0.000 0.296 138 T C -0.816 174.062 174.700 0.298 0.000 1.205 138 T CA 0.306 62.641 62.100 0.392 0.000 1.009 138 T CB 1.883 71.037 68.868 0.476 0.000 1.368 138 T HN 1.265 nan 8.240 nan 0.000 0.509 139 T N -0.872 113.894 114.554 0.354 0.000 2.906 139 T HA 0.802 5.152 4.350 0.000 0.000 0.295 139 T C -1.349 173.474 174.700 0.206 0.000 1.075 139 T CA -0.695 61.576 62.100 0.285 0.000 1.005 139 T CB 1.547 70.665 68.868 0.418 0.000 1.136 139 T HN 0.482 nan 8.240 nan 0.000 0.498 140 V N 1.601 121.584 119.914 0.115 0.000 2.569 140 V HA 0.510 4.630 4.120 0.000 0.000 0.301 140 V C -0.478 175.631 176.094 0.026 0.000 1.044 140 V CA -0.803 61.534 62.300 0.062 0.000 0.874 140 V CB 1.938 33.773 31.823 0.020 0.000 1.002 140 V HN 0.946 nan 8.190 nan 0.000 0.424 141 V N 5.817 125.751 119.914 0.033 0.000 2.481 141 V HA 0.503 4.624 4.120 0.000 0.000 0.286 141 V C -0.248 175.832 176.094 -0.024 0.000 1.042 141 V CA -0.551 61.745 62.300 -0.006 0.000 0.928 141 V CB 1.746 33.575 31.823 0.009 0.000 0.986 141 V HN 0.571 nan 8.190 nan 0.000 0.462 142 I N 4.955 125.495 120.570 -0.049 0.000 2.339 142 I HA 0.432 4.602 4.170 0.000 0.000 0.290 142 I C -0.150 175.919 176.117 -0.080 0.000 0.994 142 I CA -0.715 60.554 61.300 -0.052 0.000 1.191 142 I CB 1.433 39.410 38.000 -0.038 0.000 1.343 142 I HN 0.806 nan 8.210 nan 0.000 0.458 143 D N 4.113 124.474 120.400 -0.065 0.000 2.952 143 D HA 0.028 4.668 4.640 0.000 0.000 0.373 143 D C 0.484 176.728 176.300 -0.093 0.000 1.360 143 D CA -0.334 53.618 54.000 -0.079 0.000 0.788 143 D CB 0.084 40.880 40.800 -0.006 0.000 1.192 143 D HN 0.476 nan 8.370 nan 0.000 0.462 144 D N -1.056 119.282 120.400 -0.104 0.000 2.312 144 D HA -0.160 4.480 4.640 0.000 0.000 0.211 144 D C 0.112 176.342 176.300 -0.116 0.000 0.964 144 D CA 0.060 53.988 54.000 -0.120 0.000 0.877 144 D CB -0.047 40.693 40.800 -0.100 0.000 0.924 144 D HN 0.173 nan 8.370 nan 0.000 0.515 145 D N 1.319 121.647 120.400 -0.120 0.000 2.363 145 D HA -0.028 4.612 4.640 0.000 0.000 0.263 145 D C 1.482 177.689 176.300 -0.155 0.000 1.258 145 D CA -0.174 53.755 54.000 -0.117 0.000 0.907 145 D CB 1.423 42.160 40.800 -0.105 0.000 1.107 145 D HN 0.006 nan 8.370 nan 0.000 0.495 146 V N 2.486 122.321 119.914 -0.131 0.000 3.623 146 V HA 0.186 4.306 4.120 0.000 0.000 0.271 146 V C 1.740 177.748 176.094 -0.143 0.000 1.248 146 V CA 0.938 63.147 62.300 -0.152 0.000 1.156 146 V CB -0.225 31.549 31.823 -0.081 0.000 0.870 146 V HN 0.464 nan 8.190 nan 0.000 0.453 147 A N 1.521 124.261 122.820 -0.134 0.000 1.873 147 A HA 0.271 4.592 4.320 0.000 0.000 0.215 147 A C 1.258 178.794 177.584 -0.081 0.000 1.186 147 A CA 1.912 53.883 52.037 -0.110 0.000 0.616 147 A CB -0.477 18.433 19.000 -0.149 0.000 0.823 147 A HN 1.441 nan 8.150 nan 0.000 0.442 148 V N -2.788 117.070 119.914 -0.093 0.000 2.686 148 V HA 0.578 4.699 4.120 0.000 0.000 0.306 148 V C -0.704 175.339 176.094 -0.085 0.000 1.065 148 V CA -1.126 61.133 62.300 -0.069 0.000 0.894 148 V CB 1.616 33.410 31.823 -0.048 0.000 1.004 148 V HN 0.332 nan 8.190 nan 0.000 0.424 149 K N 3.055 123.417 120.400 -0.063 0.000 2.227 149 K HA 0.350 4.670 4.320 0.000 0.000 0.280 149 K C -0.595 175.995 176.600 -0.016 0.000 1.041 149 K CA -0.000 56.262 56.287 -0.041 0.000 0.905 149 K CB 0.541 33.040 32.500 -0.002 0.000 1.068 149 K HN 0.957 nan 8.250 nan 0.000 0.470 150 D N 1.800 122.194 120.400 -0.010 0.000 2.737 150 D HA -0.160 4.480 4.640 0.000 0.000 0.243 150 D C -0.024 176.261 176.300 -0.026 0.000 1.109 150 D CA 0.889 54.884 54.000 -0.008 0.000 0.702 150 D CB -1.175 39.626 40.800 0.002 0.000 1.068 150 D HN 0.582 nan 8.370 nan 0.000 0.432 151 S N -0.832 114.848 115.700 -0.033 0.000 2.587 151 S HA 0.250 4.720 4.470 0.000 0.000 0.252 151 S C 2.057 176.592 174.600 -0.108 0.000 1.282 151 S CA -0.283 57.882 58.200 -0.059 0.000 0.977 151 S CB 0.551 63.731 63.200 -0.033 0.000 1.015 151 S HN 0.327 nan 8.310 nan 0.000 0.557 152 L N -0.368 120.709 121.223 -0.244 0.000 2.046 152 L HA -0.079 4.261 4.340 0.000 0.000 0.208 152 L C 0.810 177.372 176.870 -0.514 0.000 1.077 152 L CA 1.509 56.048 54.840 -0.501 0.000 0.747 152 L CB -0.489 40.978 42.059 -0.987 0.000 0.896 152 L HN 0.703 nan 8.230 nan 0.000 0.432 153 Y N -1.640 118.713 120.300 0.088 0.000 2.716 153 Y HA 0.310 4.860 4.550 0.000 0.000 0.260 153 Y C 0.008 176.005 175.900 0.161 0.000 1.141 153 Y CA -0.570 57.592 58.100 0.104 0.000 1.168 153 Y CB 0.592 39.086 38.460 0.057 0.000 1.189 153 Y HN -0.160 nan 8.280 nan 0.000 0.549 154 T N 1.172 115.821 114.554 0.159 0.000 2.971 154 T HA 0.637 4.987 4.350 0.000 0.000 0.304 154 T C -0.549 174.163 174.700 0.019 0.000 1.038 154 T CA -0.731 61.410 62.100 0.068 0.000 1.007 154 T CB 1.683 70.541 68.868 -0.016 0.000 1.055 154 T HN 0.199 nan 8.240 nan 0.000 0.451 155 A N 2.401 125.226 122.820 0.009 0.000 2.294 155 A HA 0.820 5.140 4.320 0.000 0.000 0.316 155 A C 1.055 178.647 177.584 0.014 0.000 1.359 155 A CA 0.504 52.547 52.037 0.010 0.000 0.956 155 A CB -0.763 18.240 19.000 0.006 0.000 1.155 155 A HN 1.615 nan 8.150 nan 0.000 0.544 156 G N 2.372 111.194 108.800 0.037 0.000 2.464 156 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 156 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 156 G C -0.218 174.693 174.900 0.019 0.000 1.186 156 G CA -0.411 44.746 45.100 0.095 0.000 1.010 156 G HN 0.889 nan 8.290 nan 0.000 0.585 157 R N 0.501 120.999 120.500 -0.004 0.000 2.540 157 R HA 0.562 4.902 4.340 0.000 0.000 0.287 157 R C 0.460 176.662 176.300 -0.163 0.000 0.980 157 R CA -0.784 55.232 56.100 -0.139 0.000 0.966 157 R CB 1.237 31.365 30.300 -0.287 0.000 1.106 157 R HN 0.527 nan 8.270 nan 0.000 0.480 158 R N 0.181 120.571 120.500 -0.183 0.000 2.594 158 R HA 0.159 4.499 4.340 0.000 0.000 0.272 158 R C 0.382 176.527 176.300 -0.259 0.000 1.074 158 R CA -0.127 55.806 56.100 -0.280 0.000 1.105 158 R CB 0.720 30.980 30.300 -0.068 0.000 1.008 158 R HN 0.669 nan 8.270 nan 0.000 0.472 159 G N 1.383 109.940 108.800 -0.404 0.000 2.319 159 G HA2 0.448 4.408 3.960 0.000 0.000 0.308 159 G HA3 0.448 4.408 3.960 0.000 0.000 0.308 159 G C 0.050 174.957 174.900 0.013 0.000 1.117 159 G CA -0.443 44.557 45.100 -0.165 0.000 0.903 159 G HN 0.462 nan 8.290 nan 0.000 0.436 160 V N 0.200 120.105 119.914 -0.013 0.000 5.838 160 V HA 0.814 4.934 4.120 0.000 0.000 0.296 160 V C 1.943 178.027 176.094 -0.016 0.000 1.592 160 V CA 0.272 62.563 62.300 -0.016 0.000 0.723 160 V CB 0.504 32.306 31.823 -0.035 0.000 1.408 160 V HN 0.828 nan 8.190 nan 0.000 0.418 161 A N 0.089 122.902 122.820 -0.010 0.000 2.024 161 A HA -0.167 4.153 4.320 0.000 0.000 0.220 161 A C 1.800 179.389 177.584 0.008 0.000 1.164 161 A CA 2.429 54.477 52.037 0.018 0.000 0.643 161 A CB -1.440 17.591 19.000 0.053 0.000 0.806 161 A HN 0.951 nan 8.150 nan 0.000 0.451 162 N N -0.144 118.551 118.700 -0.008 0.000 2.443 162 N HA -0.107 4.633 4.740 0.000 0.000 0.184 162 N C 1.464 176.964 175.510 -0.016 0.000 1.037 162 N CA 1.745 54.784 53.050 -0.018 0.000 0.896 162 N CB -0.468 37.995 38.487 -0.040 0.000 0.959 162 N HN 0.425 nan 8.380 nan 0.000 0.442 163 T N -0.853 113.698 114.554 -0.005 0.000 2.759 163 T HA -0.110 4.240 4.350 0.000 0.000 0.269 163 T C 1.870 176.558 174.700 -0.021 0.000 1.042 163 T CA 1.295 63.404 62.100 0.015 0.000 1.140 163 T CB -0.287 68.624 68.868 0.072 0.000 0.864 163 T HN 0.040 nan 8.240 nan 0.000 0.455 164 V N 1.456 121.327 119.914 -0.071 0.000 2.358 164 V HA -0.089 4.031 4.120 0.000 0.000 0.246 164 V C 2.466 178.469 176.094 -0.153 0.000 1.047 164 V CA 1.357 63.513 62.300 -0.241 0.000 1.035 164 V CB -0.666 30.998 31.823 -0.266 0.000 0.658 164 V HN 0.466 nan 8.190 nan 0.000 0.452 165 L N -0.717 120.495 121.223 -0.019 0.000 2.093 165 L HA -0.156 4.184 4.340 0.000 0.000 0.208 165 L C 2.387 179.311 176.870 0.089 0.000 1.085 165 L CA 1.647 56.553 54.840 0.110 0.000 0.755 165 L CB -0.544 41.544 42.059 0.050 0.000 0.904 165 L HN 0.274 nan 8.230 nan 0.000 0.435 166 I N -0.113 120.471 120.570 0.023 0.000 2.252 166 I HA -0.249 3.921 4.170 0.000 0.000 0.245 166 I C 2.446 178.567 176.117 0.006 0.000 1.102 166 I CA 1.229 62.540 61.300 0.018 0.000 1.385 166 I CB -0.214 37.786 38.000 -0.001 0.000 1.064 166 I HN 0.280 nan 8.210 nan 0.000 0.414 167 E N 0.683 120.868 120.200 -0.026 0.000 2.118 167 E HA -0.298 4.052 4.350 0.000 0.000 0.195 167 E C 2.038 178.603 176.600 -0.058 0.000 0.992 167 E CA 1.282 57.658 56.400 -0.039 0.000 0.804 167 E CB -0.032 29.633 29.700 -0.059 0.000 0.741 167 E HN 0.241 nan 8.360 nan 0.000 0.458 168 K N 1.247 121.603 120.400 -0.074 0.000 2.062 168 K HA -0.097 4.223 4.320 0.000 0.000 0.205 168 K C 1.847 178.430 176.600 -0.028 0.000 1.051 168 K CA 1.057 57.279 56.287 -0.108 0.000 0.941 168 K CB -0.216 32.198 32.500 -0.143 0.000 0.719 168 K HN 0.057 nan 8.250 nan 0.000 0.440 169 L N -0.079 121.186 121.223 0.070 0.000 2.044 169 L HA -0.082 4.258 4.340 0.000 0.000 0.205 169 L C 2.273 179.168 176.870 0.040 0.000 1.075 169 L CA 0.729 55.627 54.840 0.096 0.000 0.747 169 L CB -0.377 41.769 42.059 0.145 0.000 0.903 169 L HN -0.035 nan 8.230 nan 0.000 0.435 170 V N 0.167 120.095 119.914 0.023 0.000 2.515 170 V HA -0.155 3.965 4.120 0.000 0.000 0.250 170 V C 2.604 178.695 176.094 -0.004 0.000 1.058 170 V CA 1.807 64.113 62.300 0.010 0.000 1.064 170 V CB -1.173 30.654 31.823 0.007 0.000 0.675 170 V HN 0.563 nan 8.190 nan 0.000 0.461 171 G N -0.150 108.638 108.800 -0.020 0.000 2.442 171 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 171 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 171 G C 1.752 176.625 174.900 -0.045 0.000 1.141 171 G CA 1.078 46.155 45.100 -0.038 0.000 0.763 171 G HN 0.598 nan 8.290 nan 0.000 0.554 172 A N 1.090 123.881 122.820 -0.048 0.000 1.898 172 A HA 0.336 4.656 4.320 0.000 0.000 0.216 172 A C 2.814 180.389 177.584 -0.014 0.000 1.181 172 A CA 2.122 54.133 52.037 -0.043 0.000 0.620 172 A CB -0.750 18.231 19.000 -0.031 0.000 0.819 172 A HN 0.750 nan 8.150 nan 0.000 0.442 173 A N -0.080 122.740 122.820 -0.000 0.000 1.902 173 A HA 0.172 4.493 4.320 0.000 0.000 0.217 173 A C 2.493 180.077 177.584 -0.000 0.000 1.181 173 A CA 2.035 54.076 52.037 0.006 0.000 0.623 173 A CB -0.986 18.022 19.000 0.012 0.000 0.818 173 A HN 1.028 nan 8.150 nan 0.000 0.443 174 A N -0.116 122.701 122.820 -0.005 0.000 1.902 174 A HA -0.147 4.173 4.320 0.000 0.000 0.217 174 A C 1.966 179.545 177.584 -0.009 0.000 1.181 174 A CA 2.130 54.163 52.037 -0.006 0.000 0.623 174 A CB -0.467 18.528 19.000 -0.008 0.000 0.818 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 E N 0.846 121.038 120.200 -0.014 0.000 2.150 175 E HA -0.213 4.138 4.350 0.000 0.000 0.193 175 E C 2.022 178.618 176.600 -0.007 0.000 0.985 175 E CA 1.599 57.991 56.400 -0.014 0.000 0.814 175 E CB -0.320 29.364 29.700 -0.027 0.000 0.752 175 E HN 0.722 nan 8.360 nan 0.000 0.466 176 R N -1.098 119.399 120.500 -0.004 0.000 2.276 176 R HA 0.128 4.468 4.340 0.000 0.000 0.203 176 R C 1.213 177.515 176.300 0.003 0.000 1.017 176 R CA 1.094 57.195 56.100 0.002 0.000 1.010 176 R CB 0.007 30.311 30.300 0.006 0.000 0.900 176 R HN 0.195 nan 8.270 nan 0.000 0.469 177 G N 0.487 109.287 108.800 0.001 0.000 2.205 177 G HA2 -0.183 3.777 3.960 0.000 0.000 0.180 177 G HA3 -0.183 3.777 3.960 0.000 0.000 0.180 177 G C -0.895 174.006 174.900 0.002 0.000 1.004 177 G CA -0.123 44.977 45.100 0.001 0.000 0.670 177 G HN 0.378 nan 8.290 nan 0.000 0.496 178 D N 1.667 122.069 120.400 0.004 0.000 2.419 178 D HA 0.437 5.077 4.640 0.000 0.000 0.236 178 D C 1.451 177.754 176.300 0.006 0.000 1.165 178 D CA 0.927 54.931 54.000 0.006 0.000 0.882 178 D CB 0.984 41.789 40.800 0.008 0.000 1.201 178 D HN 0.595 nan 8.370 nan 0.000 0.443 179 S N 0.987 116.693 115.700 0.010 0.000 2.606 179 S HA 0.016 4.486 4.470 0.000 0.000 0.257 179 S C 1.109 175.718 174.600 0.015 0.000 1.327 179 S CA -0.748 57.459 58.200 0.012 0.000 0.984 179 S CB 0.565 63.780 63.200 0.025 0.000 0.941 179 S HN 0.418 nan 8.310 nan 0.000 0.576 180 L N 0.611 121.841 121.223 0.012 0.000 2.046 180 L HA -0.009 4.331 4.340 0.000 0.000 0.208 180 L C 1.781 178.688 176.870 0.062 0.000 1.077 180 L CA 2.033 56.883 54.840 0.018 0.000 0.747 180 L CB -1.302 40.738 42.059 -0.033 0.000 0.896 180 L HN 0.742 nan 8.230 nan 0.000 0.432 181 D N -0.040 120.418 120.400 0.098 0.000 2.123 181 D HA -0.155 4.485 4.640 0.000 0.000 0.196 181 D C 2.205 178.526 176.300 0.034 0.000 0.992 181 D CA 1.592 55.651 54.000 0.098 0.000 0.833 181 D CB -0.212 40.652 40.800 0.106 0.000 0.954 181 D HN 0.504 nan 8.370 nan 0.000 0.455 182 A N 0.069 122.906 122.820 0.028 0.000 1.898 182 A HA -0.167 4.153 4.320 0.000 0.000 0.216 182 A C 2.522 180.110 177.584 0.007 0.000 1.181 182 A CA 1.254 53.298 52.037 0.011 0.000 0.620 182 A CB -0.882 18.125 19.000 0.013 0.000 0.819 182 A HN 0.355 nan 8.150 nan 0.000 0.442 183 C N -1.052 118.255 119.300 0.012 0.000 2.446 183 C HA 0.087 4.547 4.460 0.000 0.000 0.277 183 C C 3.319 178.312 174.990 0.006 0.000 1.275 183 C CA 0.736 59.760 59.018 0.010 0.000 1.727 183 C CB -1.302 26.445 27.740 0.011 0.000 2.010 183 C HN 0.700 nan 8.230 nan 0.000 0.486 184 A N 0.832 123.659 122.820 0.011 0.000 1.877 184 A HA -0.199 4.121 4.320 0.000 0.000 0.216 184 A C 1.986 179.543 177.584 -0.045 0.000 1.186 184 A CA 1.715 53.750 52.037 -0.003 0.000 0.620 184 A CB -0.630 18.380 19.000 0.016 0.000 0.822 184 A HN 0.705 nan 8.150 nan 0.000 0.443 185 E N -0.643 119.525 120.200 -0.053 0.000 2.153 185 E HA -0.187 4.163 4.350 0.000 0.000 0.194 185 E C 1.911 178.484 176.600 -0.044 0.000 0.988 185 E CA 1.186 57.544 56.400 -0.070 0.000 0.811 185 E CB -0.273 29.390 29.700 -0.062 0.000 0.746 185 E HN 0.547 nan 8.360 nan 0.000 0.466 186 L N 0.581 121.790 121.223 -0.024 0.000 2.056 186 L HA 0.004 4.344 4.340 0.000 0.000 0.207 186 L C 2.180 179.042 176.870 -0.014 0.000 1.078 186 L CA 2.180 57.012 54.840 -0.012 0.000 0.749 186 L CB -0.801 41.259 42.059 0.002 0.000 0.901 186 L HN 0.058 nan 8.230 nan 0.000 0.433 187 G N -0.672 108.120 108.800 -0.014 0.000 2.422 187 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 187 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 187 G C 1.730 176.616 174.900 -0.025 0.000 1.146 187 G CA 0.738 45.830 45.100 -0.013 0.000 0.769 187 G HN 0.415 nan 8.290 nan 0.000 0.547 188 R N 0.073 120.550 120.500 -0.038 0.000 2.090 188 R HA 0.065 4.406 4.340 0.000 0.000 0.228 188 R C 2.493 178.765 176.300 -0.046 0.000 1.110 188 R CA 1.168 57.240 56.100 -0.046 0.000 0.973 188 R CB -0.226 30.027 30.300 -0.078 0.000 0.869 188 R HN 0.299 nan 8.270 nan 0.000 0.440 189 K N 1.291 121.666 120.400 -0.043 0.000 2.002 189 K HA -0.125 4.195 4.320 0.000 0.000 0.209 189 K C 2.051 178.629 176.600 -0.037 0.000 1.048 189 K CA 1.250 57.514 56.287 -0.037 0.000 0.930 189 K CB -0.077 32.406 32.500 -0.028 0.000 0.714 189 K HN 0.093 nan 8.250 nan 0.000 0.438 190 L N 0.995 122.200 121.223 -0.030 0.000 2.079 190 L HA -0.218 4.122 4.340 0.000 0.000 0.210 190 L C 2.374 179.209 176.870 -0.059 0.000 1.081 190 L CA 1.386 56.206 54.840 -0.033 0.000 0.752 190 L CB -0.678 41.372 42.059 -0.015 0.000 0.896 190 L HN 0.351 nan 8.230 nan 0.000 0.433 191 N N 0.556 119.223 118.700 -0.056 0.000 2.104 191 N HA -0.205 4.535 4.740 0.000 0.000 0.190 191 N C 1.508 176.956 175.510 -0.104 0.000 1.024 191 N CA 1.385 54.392 53.050 -0.071 0.000 0.853 191 N CB -0.104 38.355 38.487 -0.046 0.000 1.008 191 N HN 0.201 nan 8.380 nan 0.000 0.424 192 N N 0.135 118.784 118.700 -0.085 0.000 2.550 192 N HA -0.037 4.704 4.740 0.000 0.000 0.186 192 N C 0.380 175.812 175.510 -0.129 0.000 1.110 192 N CA 0.550 53.544 53.050 -0.094 0.000 0.912 192 N CB 0.141 38.590 38.487 -0.063 0.000 0.968 192 N HN 0.579 nan 8.380 nan 0.000 0.448 193 Q N -0.907 118.808 119.800 -0.142 0.000 2.189 193 Q HA 0.274 4.614 4.340 0.000 0.000 0.223 193 Q C 0.336 176.220 176.000 -0.192 0.000 0.828 193 Q CA -0.246 55.501 55.803 -0.093 0.000 0.967 193 Q CB 1.411 30.138 28.738 -0.019 0.000 1.139 193 Q HN 0.078 nan 8.270 nan 0.000 0.497 194 G N 0.231 108.804 108.800 -0.379 0.000 2.461 194 G HA2 0.539 4.499 3.960 0.000 0.000 0.323 194 G HA3 0.539 4.499 3.960 0.000 0.000 0.323 194 G C -1.179 173.428 174.900 -0.488 0.000 1.229 194 G CA -0.260 44.681 45.100 -0.265 0.000 0.941 194 G HN 0.141 nan 8.290 nan 0.000 0.477 195 H N 0.645 119.690 119.070 -0.042 0.000 2.759 195 H HA 0.571 5.127 4.556 0.000 0.000 0.354 195 H C -0.919 174.377 175.328 -0.052 0.000 1.074 195 H CA -0.588 55.426 56.048 -0.057 0.000 1.226 195 H CB 2.395 32.116 29.762 -0.068 0.000 1.648 195 H HN 0.435 nan 8.280 nan 0.000 0.529 196 S N 2.289 118.008 115.700 0.032 0.000 2.570 196 S HA 0.636 5.106 4.470 0.000 0.000 0.286 196 S C -0.611 173.961 174.600 -0.047 0.000 1.099 196 S CA -0.698 57.502 58.200 -0.001 0.000 0.913 196 S CB 2.319 65.507 63.200 -0.021 0.000 1.085 196 S HN 0.579 nan 8.310 nan 0.000 0.480 197 I N 0.911 121.444 120.570 -0.063 0.000 2.775 197 I HA 0.698 4.868 4.170 0.000 0.000 0.295 197 I C -0.680 175.329 176.117 -0.179 0.000 1.287 197 I CA -0.264 60.945 61.300 -0.152 0.000 1.029 197 I CB 1.842 39.722 38.000 -0.199 0.000 1.282 197 I HN 0.800 nan 8.210 nan 0.000 0.426 198 G N 6.070 114.717 108.800 -0.255 0.000 2.533 198 G HA2 0.747 4.707 3.960 0.000 0.000 0.304 198 G HA3 0.747 4.707 3.960 0.000 0.000 0.304 198 G C -1.553 173.117 174.900 -0.383 0.000 1.263 198 G CA -0.629 44.306 45.100 -0.275 0.000 0.964 198 G HN 0.727 nan 8.290 nan 0.000 0.479 199 I N -1.536 118.776 120.570 -0.430 0.000 2.828 199 I HA 0.926 5.097 4.170 0.000 0.000 0.302 199 I C -0.248 175.715 176.117 -0.257 0.000 1.101 199 I CA -1.425 59.666 61.300 -0.347 0.000 1.031 199 I CB 2.363 40.163 38.000 -0.334 0.000 1.231 199 I HN 0.761 nan 8.210 nan 0.000 0.427 200 A N 5.232 127.973 122.820 -0.132 0.000 2.386 200 A HA 0.806 5.126 4.320 0.000 0.000 0.311 200 A C -0.136 177.414 177.584 -0.057 0.000 1.068 200 A CA -0.611 51.378 52.037 -0.080 0.000 0.743 200 A CB 1.425 20.400 19.000 -0.041 0.000 1.258 200 A HN 0.943 nan 8.150 nan 0.000 0.429 201 L N 1.342 122.523 121.223 -0.069 0.000 2.664 201 L HA 0.401 4.741 4.340 0.000 0.000 0.233 201 L C 0.931 177.770 176.870 -0.052 0.000 1.113 201 L CA 0.595 55.378 54.840 -0.094 0.000 0.896 201 L CB 0.769 42.718 42.059 -0.184 0.000 1.163 201 L HN 0.869 nan 8.230 nan 0.000 0.497 202 G N -0.189 108.595 108.800 -0.027 0.000 2.750 202 G HA2 0.554 4.514 3.960 0.000 0.000 0.298 202 G HA3 0.554 4.514 3.960 0.000 0.000 0.298 202 G C -1.013 173.893 174.900 0.011 0.000 1.412 202 G CA -0.074 45.022 45.100 -0.006 0.000 1.078 202 G HN -0.002 nan 8.290 nan 0.000 0.573 203 A N 0.262 123.096 122.820 0.024 0.000 2.366 203 A HA 0.604 4.925 4.320 0.000 0.000 0.250 203 A C 1.431 179.047 177.584 0.052 0.000 1.099 203 A CA 0.378 52.442 52.037 0.044 0.000 0.794 203 A CB -0.378 18.653 19.000 0.052 0.000 1.056 203 A HN 2.103 nan 8.150 nan 0.000 0.499 219 A N -0.355 122.479 122.820 0.024 0.000 2.356 219 A HA 0.731 5.051 4.320 0.000 0.000 0.310 219 A C 0.125 177.727 177.584 0.029 0.000 1.075 219 A CA 0.377 52.430 52.037 0.026 0.000 0.746 219 A CB 0.330 19.347 19.000 0.029 0.000 1.221 219 A HN 1.753 nan 8.150 nan 0.000 0.443 220 D N 0.881 121.298 120.400 0.028 0.000 2.520 220 D HA 0.470 5.110 4.640 0.000 0.000 0.243 220 D C 0.970 177.300 176.300 0.049 0.000 1.160 220 D CA 1.222 55.241 54.000 0.032 0.000 0.877 220 D CB -0.704 40.114 40.800 0.030 0.000 1.150 220 D HN 2.302 nan 8.370 nan 0.000 0.494 221 N N -0.603 118.131 118.700 0.057 0.000 2.780 221 N HA 0.311 5.051 4.740 0.000 0.000 0.248 221 N C 0.245 175.830 175.510 0.125 0.000 1.102 221 N CA 2.204 55.317 53.050 0.105 0.000 0.697 221 N CB -2.206 36.346 38.487 0.107 0.000 1.028 221 N HN 1.929 nan 8.380 nan 0.000 0.554 222 E N -0.842 119.415 120.200 0.094 0.000 2.369 222 E HA 0.953 5.303 4.350 0.000 0.000 0.270 222 E C 0.101 176.759 176.600 0.096 0.000 0.909 222 E CA -0.239 56.222 56.400 0.101 0.000 0.775 222 E CB 1.075 30.815 29.700 0.067 0.000 1.270 222 E HN 1.822 nan 8.360 nan 0.000 0.445 223 M N -0.748 118.926 119.600 0.124 0.000 2.518 223 M HA 0.778 5.258 4.480 0.000 0.000 0.300 223 M C -0.643 175.724 176.300 0.112 0.000 1.175 223 M CA -0.954 54.412 55.300 0.110 0.000 0.890 223 M CB 2.481 35.190 32.600 0.181 0.000 1.710 223 M HN 0.358 nan 8.290 nan 0.000 0.453 224 E N 2.095 122.339 120.200 0.073 0.000 2.052 224 E HA 0.317 4.668 4.350 0.000 0.000 0.283 224 E C -2.005 174.645 176.600 0.083 0.000 1.071 224 E CA -0.207 56.235 56.400 0.069 0.000 0.851 224 E CB 0.381 30.095 29.700 0.023 0.000 1.066 224 E HN 0.546 nan 8.360 nan 0.000 0.396 225 F N 4.078 124.019 119.950 -0.015 0.000 2.424 225 F HA 0.445 4.972 4.527 0.000 0.000 0.356 225 F C 1.238 177.018 175.800 -0.034 0.000 1.110 225 F CA 0.622 58.607 58.000 -0.025 0.000 1.161 225 F CB 0.798 39.794 39.000 -0.006 0.000 1.115 225 F HN 0.619 nan 8.300 nan 0.000 0.507 226 G N 4.291 112.742 108.800 -0.583 0.000 2.204 226 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 226 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 226 G C -0.341 174.441 174.900 -0.197 0.000 1.062 226 G CA -0.038 44.821 45.100 -0.402 0.000 0.798 226 G HN 0.859 nan 8.290 nan 0.000 0.496 227 V N 0.108 119.914 119.914 -0.180 0.000 3.051 227 V HA 0.690 4.810 4.120 0.000 0.000 0.306 227 V C 1.270 177.309 176.094 -0.093 0.000 1.083 227 V CA 0.825 63.064 62.300 -0.102 0.000 1.104 227 V CB 1.465 33.236 31.823 -0.085 0.000 1.027 227 V HN 1.120 nan 8.190 nan 0.000 0.483 228 G N 3.695 112.463 108.800 -0.053 0.000 2.410 228 G HA2 0.446 4.406 3.960 0.000 0.000 0.330 228 G HA3 0.446 4.406 3.960 0.000 0.000 0.330 228 G C 0.581 175.418 174.900 -0.104 0.000 1.142 228 G CA -0.253 44.823 45.100 -0.039 0.000 0.902 228 G HN 1.151 nan 8.290 nan 0.000 0.491 229 I N -1.607 118.835 120.570 -0.213 0.000 3.241 229 I HA 0.065 4.235 4.170 0.000 0.000 0.280 229 I C 0.996 176.751 176.117 -0.603 0.000 1.320 229 I CA 0.779 61.866 61.300 -0.355 0.000 1.413 229 I CB -0.254 37.472 38.000 -0.456 0.000 1.060 229 I HN 0.493 nan 8.210 nan 0.000 0.500 230 H N 0.895 119.735 119.070 -0.383 0.000 2.755 230 H HA 0.406 4.962 4.556 0.000 0.000 0.273 230 H C 1.528 176.720 175.328 -0.226 0.000 1.055 230 H CA 0.460 56.083 56.048 -0.709 0.000 1.191 230 H CB 1.029 30.494 29.762 -0.497 0.000 1.536 230 H HN 0.491 nan 8.280 nan 0.000 0.529 231 G N 0.882 109.681 108.800 -0.002 0.000 2.176 231 G HA2 -0.278 3.682 3.960 0.000 0.000 0.232 231 G HA3 -0.278 3.682 3.960 0.000 0.000 0.232 231 G C -0.110 174.830 174.900 0.067 0.000 0.986 231 G CA -0.279 44.864 45.100 0.071 0.000 0.643 231 G HN 0.345 nan 8.290 nan 0.000 0.522 232 E N 1.590 121.829 120.200 0.065 0.000 2.481 232 E HA 0.384 4.734 4.350 0.000 0.000 0.263 232 E C -1.882 174.715 176.600 -0.005 0.000 0.992 232 E CA -0.613 55.793 56.400 0.009 0.000 0.938 232 E CB 0.379 30.081 29.700 0.004 0.000 0.933 232 E HN 0.272 nan 8.360 nan 0.000 0.453 233 P HA 0.025 nan 4.420 nan 0.000 0.268 233 P C 0.037 177.329 177.300 -0.014 0.000 1.208 233 P CA 0.193 63.288 63.100 -0.009 0.000 0.777 233 P CB 0.721 32.414 31.700 -0.012 0.000 0.875 234 G N 0.645 109.443 108.800 -0.003 0.000 2.641 234 G HA2 0.251 4.211 3.960 0.000 0.000 0.239 234 G HA3 0.251 4.211 3.960 0.000 0.000 0.239 234 G C 0.962 175.879 174.900 0.029 0.000 1.402 234 G CA -0.680 44.416 45.100 -0.008 0.000 1.046 234 G HN 0.380 nan 8.290 nan 0.000 0.565 235 I N 0.362 120.977 120.570 0.074 0.000 2.226 235 I HA 0.050 4.220 4.170 0.000 0.000 0.245 235 I C 0.676 176.853 176.117 0.100 0.000 1.100 235 I CA 1.731 63.096 61.300 0.109 0.000 1.374 235 I CB -0.190 37.941 38.000 0.218 0.000 1.057 235 I HN 0.673 nan 8.210 nan 0.000 0.413 236 D N -1.758 118.722 120.400 0.133 0.000 2.809 236 D HA 0.248 4.888 4.640 0.000 0.000 0.336 236 D C -0.682 175.681 176.300 0.104 0.000 1.367 236 D CA -0.886 53.167 54.000 0.089 0.000 0.815 236 D CB 0.708 41.543 40.800 0.059 0.000 1.381 236 D HN -0.172 nan 8.370 nan 0.000 0.471 237 R N -0.090 120.452 120.500 0.069 0.000 2.460 237 R HA 0.801 5.141 4.340 0.000 0.000 0.303 237 R C -0.181 176.151 176.300 0.054 0.000 0.968 237 R CA -0.862 55.280 56.100 0.071 0.000 0.889 237 R CB 2.040 32.371 30.300 0.051 0.000 1.123 237 R HN 0.653 nan 8.270 nan 0.000 0.455 238 R N 1.086 121.624 120.500 0.065 0.000 2.707 238 R HA 0.503 4.843 4.340 0.000 0.000 0.272 238 R C -3.125 173.214 176.300 0.065 0.000 1.011 238 R CA -2.289 53.829 56.100 0.031 0.000 0.893 238 R CB 1.168 31.447 30.300 -0.035 0.000 1.233 238 R HN 0.252 nan 8.270 nan 0.000 0.464 239 P HA -0.001 nan 4.420 nan 0.000 0.268 239 P C -1.188 176.187 177.300 0.125 0.000 1.205 239 P CA -0.091 63.058 63.100 0.082 0.000 0.771 239 P CB 0.233 31.956 31.700 0.038 0.000 0.858 240 F N 2.830 122.799 119.950 0.032 0.000 2.420 240 F HA 0.303 4.830 4.527 0.000 0.000 0.352 240 F C 1.350 177.173 175.800 0.038 0.000 1.108 240 F CA 0.422 58.451 58.000 0.048 0.000 1.162 240 F CB 1.105 40.144 39.000 0.065 0.000 1.118 240 F HN 0.282 nan 8.300 nan 0.000 0.510 241 S N 3.303 118.718 115.700 -0.476 0.000 2.591 241 S HA 0.282 4.753 4.470 0.000 0.000 0.235 241 S C 0.188 174.504 174.600 -0.472 0.000 1.074 241 S CA 0.603 58.612 58.200 -0.319 0.000 0.925 241 S CB -0.339 62.744 63.200 -0.196 0.000 0.818 241 S HN 0.882 nan 8.310 nan 0.000 0.535 242 S N -0.414 114.830 115.700 -0.761 0.000 2.611 242 S HA 0.524 4.994 4.470 0.000 0.000 0.268 242 S C 0.103 174.396 174.600 -0.511 0.000 1.156 242 S CA -0.396 57.488 58.200 -0.527 0.000 0.817 242 S CB 0.674 63.753 63.200 -0.203 0.000 1.122 242 S HN 0.209 nan 8.310 nan 0.000 0.466 243 L N 1.473 122.653 121.223 -0.072 0.000 1.994 243 L HA 0.078 4.418 4.340 0.000 0.000 0.208 243 L C 1.898 178.822 176.870 0.089 0.000 1.071 243 L CA 2.319 57.254 54.840 0.159 0.000 0.745 243 L CB -1.226 40.936 42.059 0.171 0.000 0.892 243 L HN 0.868 nan 8.230 nan 0.000 0.431 244 D N -0.926 119.486 120.400 0.020 0.000 2.116 244 D HA -0.253 4.388 4.640 0.000 0.000 0.193 244 D C 2.170 178.473 176.300 0.005 0.000 0.998 244 D CA 1.318 55.322 54.000 0.008 0.000 0.836 244 D CB -0.075 40.714 40.800 -0.018 0.000 0.951 244 D HN 0.338 nan 8.370 nan 0.000 0.449 245 Q N -0.038 119.734 119.800 -0.046 0.000 2.119 245 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 245 Q C 2.015 178.021 176.000 0.009 0.000 0.972 245 Q CA 1.463 57.237 55.803 -0.048 0.000 0.847 245 Q CB -0.503 28.164 28.738 -0.119 0.000 0.903 245 Q HN 0.193 nan 8.270 nan 0.000 0.433 246 T N -0.527 114.048 114.554 0.034 0.000 2.746 246 T HA -0.098 4.252 4.350 0.000 0.000 0.267 246 T C 1.764 176.636 174.700 0.285 0.000 1.039 246 T CA 1.388 63.608 62.100 0.201 0.000 1.142 246 T CB -0.337 68.748 68.868 0.362 0.000 0.866 246 T HN 0.081 nan 8.240 nan 0.000 0.444 247 V N 2.091 122.169 119.914 0.274 0.000 2.407 247 V HA -0.173 3.947 4.120 0.000 0.000 0.248 247 V C 2.357 178.591 176.094 0.233 0.000 1.055 247 V CA 1.674 64.141 62.300 0.278 0.000 1.049 247 V CB -0.584 31.353 31.823 0.191 0.000 0.662 247 V HN 0.418 nan 8.190 nan 0.000 0.455 248 D N -0.081 120.413 120.400 0.155 0.000 2.123 248 D HA -0.170 4.470 4.640 0.000 0.000 0.196 248 D C 2.239 178.660 176.300 0.202 0.000 0.992 248 D CA 1.368 55.458 54.000 0.149 0.000 0.833 248 D CB -0.122 40.719 40.800 0.067 0.000 0.954 248 D HN 0.564 nan 8.370 nan 0.000 0.455 249 E N -0.209 120.095 120.200 0.173 0.000 2.072 249 E HA -0.090 4.260 4.350 0.000 0.000 0.191 249 E C 2.249 179.075 176.600 0.377 0.000 0.985 249 E CA 0.708 57.207 56.400 0.165 0.000 0.801 249 E CB -0.034 29.663 29.700 -0.005 0.000 0.750 249 E HN 0.271 nan 8.360 nan 0.000 0.452 250 M N -0.206 119.650 119.600 0.427 0.000 2.132 250 M HA -0.113 4.367 4.480 0.000 0.000 0.263 250 M C 2.137 178.580 176.300 0.238 0.000 1.065 250 M CA 1.198 56.690 55.300 0.321 0.000 1.122 250 M CB -0.239 32.483 32.600 0.202 0.000 1.365 250 M HN 0.100 nan 8.290 nan 0.000 0.411 251 F N 1.640 121.659 119.950 0.115 0.000 2.146 251 F HA -0.206 4.321 4.527 0.000 0.000 0.298 251 F C 1.800 177.626 175.800 0.043 0.000 1.096 251 F CA 1.723 59.760 58.000 0.061 0.000 1.275 251 F CB -0.305 38.721 39.000 0.043 0.000 1.008 251 F HN 0.094 nan 8.300 nan 0.000 0.480 252 D N -0.337 120.127 120.400 0.107 0.000 2.117 252 D HA -0.154 4.487 4.640 0.000 0.000 0.197 252 D C 2.320 178.573 176.300 -0.078 0.000 0.987 252 D CA 2.011 56.003 54.000 -0.013 0.000 0.829 252 D CB -0.716 40.131 40.800 0.079 0.000 0.961 252 D HN 0.268 nan 8.370 nan 0.000 0.460 253 T N 0.965 115.536 114.554 0.029 0.000 2.788 253 T HA -0.078 4.272 4.350 0.000 0.000 0.268 253 T C 2.189 176.841 174.700 -0.081 0.000 1.044 253 T CA 0.540 62.657 62.100 0.030 0.000 1.139 253 T CB -0.259 68.711 68.868 0.169 0.000 0.867 253 T HN 0.135 nan 8.240 nan 0.000 0.454 254 L N 0.366 121.499 121.223 -0.149 0.000 2.083 254 L HA -0.055 4.285 4.340 0.000 0.000 0.209 254 L C 2.446 179.121 176.870 -0.325 0.000 1.083 254 L CA 1.129 55.839 54.840 -0.217 0.000 0.752 254 L CB -0.600 41.316 42.059 -0.239 0.000 0.899 254 L HN 0.269 nan 8.230 nan 0.000 0.433 255 L N -0.555 120.421 121.223 -0.411 0.000 2.109 255 L HA -0.130 4.210 4.340 0.000 0.000 0.207 255 L C 2.394 179.137 176.870 -0.212 0.000 1.086 255 L CA 1.036 55.654 54.840 -0.370 0.000 0.760 255 L CB -0.424 41.389 42.059 -0.411 0.000 0.910 255 L HN 0.275 nan 8.230 nan 0.000 0.437 256 V N -4.625 115.199 119.914 -0.149 0.000 3.471 256 V HA 0.140 4.260 4.120 0.000 0.000 0.258 256 V C 1.278 177.337 176.094 -0.057 0.000 1.192 256 V CA 0.780 63.030 62.300 -0.083 0.000 1.116 256 V CB -0.258 31.534 31.823 -0.051 0.000 0.792 256 V HN 0.287 nan 8.190 nan 0.000 0.459 257 N N 1.472 120.132 118.700 -0.067 0.000 2.270 257 N HA 0.251 4.991 4.740 0.000 0.000 0.198 257 N C 1.692 177.186 175.510 -0.026 0.000 1.117 257 N CA 0.861 53.886 53.050 -0.042 0.000 0.845 257 N CB 0.539 38.997 38.487 -0.048 0.000 0.980 257 N HN 0.563 nan 8.380 nan 0.000 0.486 258 G N -0.383 108.388 108.800 -0.048 0.000 2.422 258 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 258 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 258 G C 0.730 175.697 174.900 0.112 0.000 1.146 258 G CA 0.298 45.404 45.100 0.010 0.000 0.769 258 G HN 0.340 nan 8.290 nan 0.000 0.547 259 S N -0.191 115.553 115.700 0.073 0.000 2.516 259 S HA 0.388 4.858 4.470 0.000 0.000 0.282 259 S C -1.143 173.582 174.600 0.209 0.000 1.286 259 S CA -0.421 57.845 58.200 0.109 0.000 1.066 259 S CB 0.193 63.453 63.200 0.099 0.000 0.884 259 S HN 0.305 nan 8.310 nan 0.000 0.491 260 Y N 4.083 124.359 120.300 -0.040 0.000 2.424 260 Y HA 0.391 4.941 4.550 0.000 0.000 0.323 260 Y C -1.519 174.291 175.900 -0.149 0.000 1.174 260 Y CA -0.976 57.110 58.100 -0.023 0.000 1.060 260 Y CB 0.995 39.440 38.460 -0.025 0.000 1.314 260 Y HN 0.867 nan 8.280 nan 0.000 0.439 261 H N 5.315 124.191 119.070 -0.324 0.000 2.600 261 H HA 0.888 5.445 4.556 0.000 0.000 0.357 261 H C -0.643 174.340 175.328 -0.576 0.000 1.106 261 H CA -0.772 55.069 56.048 -0.345 0.000 1.193 261 H CB 1.412 31.082 29.762 -0.153 0.000 1.594 261 H HN 0.650 nan 8.280 nan 0.000 0.526 262 R N 1.187 121.454 120.500 -0.389 0.000 2.741 262 R HA 0.325 4.665 4.340 0.000 0.000 0.276 262 R C -1.669 174.534 176.300 -0.162 0.000 1.028 262 R CA -0.764 55.137 56.100 -0.332 0.000 0.865 262 R CB -0.138 29.833 30.300 -0.548 0.000 1.268 262 R HN 0.529 nan 8.270 nan 0.000 0.475 263 T N 2.023 116.523 114.554 -0.090 0.000 2.771 263 T HA 0.546 4.896 4.350 0.000 0.000 0.291 263 T C -0.066 174.627 174.700 -0.011 0.000 0.954 263 T CA -0.426 61.655 62.100 -0.031 0.000 1.045 263 T CB 0.392 69.251 68.868 -0.015 0.000 0.917 263 T HN 0.282 nan 8.240 nan 0.000 0.484 264 L N 4.033 125.274 121.223 0.029 0.000 2.349 264 L HA 0.490 4.830 4.340 0.000 0.000 0.278 264 L C 0.449 177.394 176.870 0.126 0.000 0.996 264 L CA -0.974 53.900 54.840 0.057 0.000 0.825 264 L CB 1.607 43.702 42.059 0.060 0.000 1.243 264 L HN 0.448 nan 8.230 nan 0.000 0.412 265 R N 3.296 123.854 120.500 0.097 0.000 2.490 265 R HA 0.525 4.865 4.340 0.000 0.000 0.280 265 R C -0.857 175.653 176.300 0.350 0.000 1.077 265 R CA -0.256 55.936 56.100 0.154 0.000 1.065 265 R CB 0.859 31.167 30.300 0.014 0.000 1.003 265 R HN 0.433 nan 8.270 nan 0.000 0.470 266 F N -0.657 119.515 119.950 0.370 0.000 2.599 266 F HA 0.420 4.948 4.527 0.000 0.000 0.311 266 F C -1.117 175.005 175.800 0.537 0.000 1.076 266 F CA -1.675 56.600 58.000 0.457 0.000 0.937 266 F CB 1.202 40.343 39.000 0.235 0.000 1.282 266 F HN 0.530 nan 8.300 nan 0.000 0.460 267 W N 5.152 126.602 121.300 0.250 0.000 2.388 267 W HA 0.217 4.877 4.660 0.000 0.000 0.308 267 W C -0.880 175.569 176.519 -0.117 0.000 1.263 267 W CA -0.191 56.926 57.345 -0.380 0.000 1.286 267 W CB 1.083 30.225 29.460 -0.530 0.000 1.294 267 W HN 0.689 nan 8.180 nan 0.000 0.493 268 D N 6.416 126.291 120.400 -0.876 0.000 2.347 268 D HA -0.055 4.585 4.640 0.000 0.000 0.235 268 D C 0.684 176.476 176.300 -0.848 0.000 1.149 268 D CA -0.315 53.320 54.000 -0.608 0.000 0.850 268 D CB 0.572 41.007 40.800 -0.608 0.000 1.061 268 D HN 0.498 nan 8.370 nan 0.000 0.487 269 Y N 2.316 122.429 120.300 -0.311 0.000 2.516 269 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 269 Y C 1.859 177.745 175.900 -0.022 0.000 1.131 269 Y CA 0.450 58.491 58.100 -0.099 0.000 1.281 269 Y CB -0.355 38.235 38.460 0.217 0.000 1.013 269 Y HN 0.323 nan 8.280 nan 0.000 0.554 270 Q N 0.540 120.155 119.800 -0.308 0.000 2.137 270 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 270 Q C 1.901 177.816 176.000 -0.142 0.000 0.960 270 Q CA 1.509 57.228 55.803 -0.141 0.000 0.847 270 Q CB -0.040 28.568 28.738 -0.217 0.000 0.915 270 Q HN 0.667 nan 8.270 nan 0.000 0.448 271 Q N -0.729 118.899 119.800 -0.288 0.000 2.408 271 Q HA 0.119 4.459 4.340 0.000 0.000 0.205 271 Q C 0.482 176.249 176.000 -0.388 0.000 0.919 271 Q CA 0.374 56.005 55.803 -0.287 0.000 0.932 271 Q CB 0.768 29.319 28.738 -0.311 0.000 1.058 271 Q HN 0.448 nan 8.270 nan 0.000 0.517 272 G N 2.297 110.738 108.800 -0.599 0.000 2.338 272 G HA2 -0.275 3.685 3.960 0.000 0.000 0.296 272 G HA3 -0.275 3.685 3.960 0.000 0.000 0.296 272 G C -0.060 174.091 174.900 -1.250 0.000 1.040 272 G CA 0.551 45.072 45.100 -0.966 0.000 1.004 272 G HN 0.421 nan 8.290 nan 0.000 0.509 273 S N -1.972 112.708 115.700 -1.699 0.000 2.625 273 S HA 0.695 5.165 4.470 0.000 0.000 0.271 273 S C -0.607 173.265 174.600 -1.213 0.000 1.161 273 S CA -1.233 56.221 58.200 -1.243 0.000 0.820 273 S CB 1.111 63.999 63.200 -0.519 0.000 1.137 273 S HN 0.655 nan 8.310 nan 0.000 0.470 274 W N 1.365 122.474 121.300 -0.318 0.000 2.287 274 W HA 0.490 5.150 4.660 0.000 0.000 0.313 274 W C 0.373 176.690 176.519 -0.336 0.000 1.267 274 W CA -0.184 57.051 57.345 -0.182 0.000 1.201 274 W CB 0.712 30.197 29.460 0.043 0.000 1.196 274 W HN 0.435 nan 8.180 nan 0.000 0.536 275 Q N 3.163 122.777 119.800 -0.310 0.000 2.293 275 Q HA 0.225 4.565 4.340 0.000 0.000 0.261 275 Q C -0.248 175.656 176.000 -0.160 0.000 0.960 275 Q CA -0.657 54.919 55.803 -0.378 0.000 0.882 275 Q CB 1.712 29.980 28.738 -0.782 0.000 1.275 275 Q HN 0.477 nan 8.270 nan 0.000 0.445 276 E N 1.792 121.967 120.200 -0.042 0.000 2.229 276 E HA 0.191 4.541 4.350 0.000 0.000 0.283 276 E C -0.608 176.032 176.600 0.066 0.000 1.030 276 E CA -0.131 56.284 56.400 0.024 0.000 0.836 276 E CB 1.367 31.073 29.700 0.011 0.000 1.068 276 E HN 0.426 nan 8.360 nan 0.000 0.401 277 E N 2.953 123.226 120.200 0.122 0.000 2.218 277 E HA 0.114 4.464 4.350 0.000 0.000 0.263 277 E C -1.001 175.642 176.600 0.070 0.000 0.879 277 E CA -0.490 55.994 56.400 0.140 0.000 0.762 277 E CB 1.382 31.238 29.700 0.260 0.000 1.166 277 E HN 0.333 nan 8.360 nan 0.000 0.415 278 Q N 2.350 122.175 119.800 0.041 0.000 2.332 278 Q HA 0.099 4.439 4.340 0.000 0.000 0.263 278 Q C -0.747 175.254 176.000 0.002 0.000 0.979 278 Q CA 0.294 56.105 55.803 0.013 0.000 0.885 278 Q CB 0.841 29.593 28.738 0.022 0.000 1.218 278 Q HN 0.371 nan 8.270 nan 0.000 0.405 279 Q N 1.426 121.200 119.800 -0.043 0.000 2.372 279 Q HA 0.471 4.811 4.340 0.000 0.000 0.273 279 Q C -1.255 174.658 176.000 -0.145 0.000 1.078 279 Q CA -0.416 55.346 55.803 -0.068 0.000 0.806 279 Q CB 2.613 31.313 28.738 -0.063 0.000 1.332 279 Q HN 0.573 nan 8.270 nan 0.000 0.435 280 T N 2.072 116.531 114.554 -0.159 0.000 2.848 280 T HA 0.497 4.847 4.350 0.000 0.000 0.285 280 T C -0.554 174.026 174.700 -0.201 0.000 0.995 280 T CA -0.721 61.198 62.100 -0.302 0.000 0.970 280 T CB 1.345 70.044 68.868 -0.281 0.000 0.976 280 T HN 0.198 nan 8.240 nan 0.000 0.441 281 K N 2.753 123.034 120.400 -0.199 0.000 2.221 281 K HA 0.468 4.788 4.320 0.000 0.000 0.258 281 K C -0.281 176.302 176.600 -0.029 0.000 0.944 281 K CA -1.109 55.149 56.287 -0.048 0.000 0.823 281 K CB 1.411 33.949 32.500 0.063 0.000 1.113 281 K HN 0.361 nan 8.250 nan 0.000 0.431 282 Q N 2.578 122.393 119.800 0.025 0.000 2.214 282 Q HA 0.347 4.687 4.340 0.000 0.000 0.251 282 Q C -2.227 173.812 176.000 0.065 0.000 0.936 282 Q CA -2.147 53.675 55.803 0.031 0.000 0.894 282 Q CB 0.922 29.671 28.738 0.019 0.000 1.252 282 Q HN 0.437 nan 8.270 nan 0.000 0.448 283 P HA 0.095 nan 4.420 nan 0.000 0.272 283 P C -0.187 177.034 177.300 -0.131 0.000 1.223 283 P CA -0.199 62.850 63.100 -0.084 0.000 0.784 283 P CB 0.768 32.424 31.700 -0.074 0.000 0.923 284 L N 1.886 122.931 121.223 -0.297 0.000 2.456 284 L HA 0.083 4.423 4.340 0.000 0.000 0.272 284 L C 1.193 177.982 176.870 -0.136 0.000 1.189 284 L CA 0.591 55.294 54.840 -0.228 0.000 0.846 284 L CB -0.105 41.758 42.059 -0.326 0.000 1.111 284 L HN 0.490 nan 8.230 nan 0.000 0.475 285 Q N 1.403 121.160 119.800 -0.072 0.000 2.511 285 Q HA 0.348 4.688 4.340 0.000 0.000 0.289 285 Q C -0.882 175.108 176.000 -0.016 0.000 1.021 285 Q CA -0.934 54.843 55.803 -0.043 0.000 0.785 285 Q CB 1.543 30.263 28.738 -0.031 0.000 1.472 285 Q HN 0.457 nan 8.270 nan 0.000 0.411 286 S N -0.554 115.144 115.700 -0.004 0.000 2.593 286 S HA 0.275 4.745 4.470 0.000 0.000 0.300 286 S C 1.132 175.734 174.600 0.003 0.000 1.267 286 S CA 1.733 59.937 58.200 0.007 0.000 1.065 286 S CB -0.639 62.566 63.200 0.009 0.000 0.807 286 S HN 1.232 nan 8.310 nan 0.000 0.499 287 G N 4.017 112.820 108.800 0.006 0.000 2.213 287 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 287 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 287 G C -0.301 174.600 174.900 0.002 0.000 0.991 287 G CA 0.090 45.192 45.100 0.003 0.000 0.629 287 G HN 0.715 nan 8.290 nan 0.000 0.517 288 D N 1.035 121.437 120.400 0.003 0.000 2.345 288 D HA 0.500 5.140 4.640 0.000 0.000 0.247 288 D C 0.910 177.211 176.300 0.002 0.000 1.108 288 D CA 0.100 54.101 54.000 0.002 0.000 0.894 288 D CB 0.617 41.417 40.800 0.001 0.000 1.203 288 D HN 0.408 nan 8.370 nan 0.000 0.430 289 R N 0.727 121.225 120.500 -0.003 0.000 2.312 289 R HA 0.565 4.905 4.340 0.000 0.000 0.311 289 R C -0.242 176.046 176.300 -0.020 0.000 1.004 289 R CA -0.869 55.224 56.100 -0.012 0.000 0.902 289 R CB 1.436 31.727 30.300 -0.015 0.000 1.073 289 R HN 0.274 nan 8.270 nan 0.000 0.457 290 V N 0.016 119.912 119.914 -0.029 0.000 3.040 290 V HA 0.628 4.748 4.120 0.000 0.000 0.312 290 V C -0.311 175.722 176.094 -0.102 0.000 1.115 290 V CA -1.113 61.160 62.300 -0.045 0.000 0.998 290 V CB 2.041 33.861 31.823 -0.006 0.000 1.042 290 V HN 0.622 nan 8.190 nan 0.000 0.433 291 I N 2.443 122.916 120.570 -0.162 0.000 2.359 291 I HA 0.728 4.898 4.170 0.000 0.000 0.294 291 I C 0.481 176.501 176.117 -0.162 0.000 0.987 291 I CA -0.503 60.622 61.300 -0.291 0.000 1.225 291 I CB 1.670 39.344 38.000 -0.544 0.000 1.366 291 I HN 0.978 nan 8.210 nan 0.000 0.466 292 A N 7.125 129.888 122.820 -0.095 0.000 2.304 292 A HA 0.714 5.034 4.320 0.000 0.000 0.323 292 A C -1.055 176.536 177.584 0.012 0.000 1.195 292 A CA -0.453 51.602 52.037 0.030 0.000 0.826 292 A CB 1.179 20.294 19.000 0.190 0.000 1.184 292 A HN 0.569 nan 8.150 nan 0.000 0.496 293 L N 3.849 125.097 121.223 0.043 0.000 2.342 293 L HA 0.601 4.941 4.340 0.000 0.000 0.276 293 L C -1.090 175.856 176.870 0.127 0.000 0.997 293 L CA -0.291 54.584 54.840 0.059 0.000 0.838 293 L CB 1.514 43.597 42.059 0.041 0.000 1.224 293 L HN 0.344 nan 8.230 nan 0.000 0.416 294 V N 5.164 125.160 119.914 0.136 0.000 2.348 294 V HA 0.446 4.566 4.120 0.000 0.000 0.270 294 V C -0.153 176.035 176.094 0.157 0.000 1.037 294 V CA -0.452 61.939 62.300 0.152 0.000 0.872 294 V CB 0.988 32.875 31.823 0.106 0.000 1.002 294 V HN 0.860 nan 8.190 nan 0.000 0.464 295 N N 4.252 123.072 118.700 0.199 0.000 2.372 295 N HA 0.231 4.972 4.740 0.000 0.000 0.285 295 N C -0.450 175.168 175.510 0.179 0.000 1.008 295 N CA -0.435 52.737 53.050 0.203 0.000 0.880 295 N CB 1.380 39.987 38.487 0.201 0.000 1.239 295 N HN 0.723 nan 8.380 nan 0.000 0.484 296 N N 3.631 122.395 118.700 0.106 0.000 2.442 296 N HA 0.048 4.789 4.740 0.000 0.000 0.265 296 N C 0.344 175.907 175.510 0.089 0.000 1.138 296 N CA -0.542 52.564 53.050 0.093 0.000 0.956 296 N CB 0.550 39.043 38.487 0.010 0.000 1.067 296 N HN 0.453 nan 8.380 nan 0.000 0.474 297 L N 3.419 124.705 121.223 0.104 0.000 2.478 297 L HA 0.225 4.565 4.340 0.000 0.000 0.223 297 L C 1.633 178.544 176.870 0.068 0.000 1.140 297 L CA 1.067 55.952 54.840 0.074 0.000 0.842 297 L CB -0.448 41.639 42.059 0.047 0.000 0.953 297 L HN 0.958 nan 8.230 nan 0.000 0.452 298 G N -2.362 106.472 108.800 0.057 0.000 4.338 298 G HA2 0.084 4.044 3.960 0.000 0.000 0.195 298 G HA3 0.084 4.044 3.960 0.000 0.000 0.195 298 G C 0.586 175.501 174.900 0.025 0.000 1.164 298 G CA 0.194 45.318 45.100 0.040 0.000 0.872 298 G HN 0.190 nan 8.290 nan 0.000 0.301 299 A N 1.044 123.882 122.820 0.030 0.000 2.637 299 A HA 0.654 4.974 4.320 0.000 0.000 0.293 299 A C 0.424 178.023 177.584 0.024 0.000 1.216 299 A CA 0.561 52.610 52.037 0.020 0.000 0.956 299 A CB 0.056 19.066 19.000 0.015 0.000 1.174 299 A HN 0.288 nan 8.150 nan 0.000 0.525 300 T N 3.372 117.948 114.554 0.037 0.000 2.780 300 T HA 0.437 4.787 4.350 0.000 0.000 0.294 300 T C -2.670 172.033 174.700 0.005 0.000 0.949 300 T CA -0.823 61.301 62.100 0.040 0.000 1.074 300 T CB 1.000 69.921 68.868 0.089 0.000 0.910 300 T HN 0.147 nan 8.240 nan 0.000 0.501 301 P HA 0.077 nan 4.420 nan 0.000 0.268 301 P C 0.880 178.165 177.300 -0.025 0.000 1.205 301 P CA -0.472 62.627 63.100 -0.003 0.000 0.771 301 P CB 0.500 32.206 31.700 0.011 0.000 0.858 302 L N 3.754 124.960 121.223 -0.029 0.000 2.127 302 L HA -0.224 4.116 4.340 0.000 0.000 0.211 302 L C 2.079 178.935 176.870 -0.024 0.000 1.089 302 L CA 2.395 57.190 54.840 -0.075 0.000 0.757 302 L CB -1.328 40.708 42.059 -0.039 0.000 0.899 302 L HN 0.418 nan 8.230 nan 0.000 0.434 303 S N -1.199 114.542 115.700 0.069 0.000 2.370 303 S HA -0.250 4.220 4.470 0.000 0.000 0.226 303 S C 1.789 176.441 174.600 0.087 0.000 1.033 303 S CA 1.448 59.730 58.200 0.136 0.000 1.011 303 S CB -0.789 62.465 63.200 0.090 0.000 0.852 303 S HN 0.666 nan 8.310 nan 0.000 0.457 304 E N 1.399 121.607 120.200 0.012 0.000 2.106 304 E HA 0.011 4.361 4.350 0.000 0.000 0.192 304 E C 2.079 178.605 176.600 -0.123 0.000 0.984 304 E CA 1.121 57.502 56.400 -0.033 0.000 0.806 304 E CB -0.408 29.270 29.700 -0.037 0.000 0.750 304 E HN 0.519 nan 8.360 nan 0.000 0.458 305 L N -0.124 120.991 121.223 -0.180 0.000 2.131 305 L HA -0.184 4.157 4.340 0.000 0.000 0.210 305 L C 2.155 178.923 176.870 -0.171 0.000 1.092 305 L CA 1.164 55.844 54.840 -0.267 0.000 0.759 305 L CB -0.476 41.406 42.059 -0.296 0.000 0.903 305 L HN 0.206 nan 8.230 nan 0.000 0.435 306 Y N 0.091 120.382 120.300 -0.014 0.000 2.242 306 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 306 Y C 2.623 178.552 175.900 0.048 0.000 1.137 306 Y CA 0.760 58.883 58.100 0.039 0.000 1.181 306 Y CB -0.426 38.049 38.460 0.025 0.000 0.989 306 Y HN 0.166 nan 8.280 nan 0.000 0.527 307 G N -0.525 108.361 108.800 0.143 0.000 2.418 307 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 307 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 307 G C 1.718 176.633 174.900 0.025 0.000 1.158 307 G CA 1.197 46.340 45.100 0.072 0.000 0.771 307 G HN 0.238 nan 8.290 nan 0.000 0.545 308 V N -0.063 119.820 119.914 -0.051 0.000 2.252 308 V HA -0.262 3.858 4.120 0.000 0.000 0.249 308 V C 2.316 178.423 176.094 0.022 0.000 1.056 308 V CA 1.999 64.245 62.300 -0.090 0.000 1.022 308 V CB -0.732 30.887 31.823 -0.341 0.000 0.641 308 V HN 0.475 nan 8.190 nan 0.000 0.445 309 Y N 1.460 121.739 120.300 -0.035 0.000 2.224 309 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 309 Y C 2.461 178.367 175.900 0.011 0.000 1.146 309 Y CA 2.012 60.118 58.100 0.011 0.000 1.182 309 Y CB -0.446 38.053 38.460 0.066 0.000 0.983 309 Y HN 0.390 nan 8.280 nan 0.000 0.524 310 N N 0.085 118.807 118.700 0.037 0.000 2.084 310 N HA -0.216 4.524 4.740 0.000 0.000 0.190 310 N C 1.983 177.408 175.510 -0.143 0.000 1.030 310 N CA 1.514 54.530 53.050 -0.057 0.000 0.849 310 N CB -0.261 38.233 38.487 0.012 0.000 1.012 310 N HN 0.164 nan 8.380 nan 0.000 0.423 311 R N 0.226 120.665 120.500 -0.102 0.000 2.075 311 R HA 0.020 4.360 4.340 0.000 0.000 0.232 311 R C 2.054 178.227 176.300 -0.211 0.000 1.126 311 R CA 0.920 56.946 56.100 -0.123 0.000 0.963 311 R CB -1.096 29.168 30.300 -0.061 0.000 0.858 311 R HN 0.375 nan 8.270 nan 0.000 0.435 312 L N 0.699 121.794 121.223 -0.214 0.000 2.043 312 L HA -0.184 4.156 4.340 0.000 0.000 0.212 312 L C 2.075 178.705 176.870 -0.399 0.000 1.075 312 L CA 2.679 57.349 54.840 -0.283 0.000 0.752 312 L CB -1.115 40.854 42.059 -0.151 0.000 0.891 312 L HN 0.551 nan 8.230 nan 0.000 0.432 313 T N -5.040 109.229 114.554 -0.474 0.000 2.746 313 T HA -0.186 4.164 4.350 0.000 0.000 0.267 313 T C 1.807 176.333 174.700 -0.290 0.000 1.039 313 T CA 1.785 63.637 62.100 -0.415 0.000 1.142 313 T CB -1.228 67.373 68.868 -0.445 0.000 0.866 313 T HN 0.395 nan 8.240 nan 0.000 0.444 314 T N 2.008 116.404 114.554 -0.264 0.000 2.652 314 T HA -0.098 4.252 4.350 0.000 0.000 0.267 314 T C 2.252 176.791 174.700 -0.268 0.000 1.039 314 T CA 1.267 63.240 62.100 -0.212 0.000 1.153 314 T CB -0.242 68.524 68.868 -0.171 0.000 0.863 314 T HN 0.282 nan 8.240 nan 0.000 0.428 315 R N 0.715 120.961 120.500 -0.423 0.000 2.081 315 R HA 0.007 4.347 4.340 0.000 0.000 0.235 315 R C 2.775 178.696 176.300 -0.632 0.000 1.131 315 R CA 0.928 56.620 56.100 -0.680 0.000 0.960 315 R CB -1.641 27.911 30.300 -1.247 0.000 0.856 315 R HN 0.434 nan 8.270 nan 0.000 0.436 316 C N 0.675 119.662 119.300 -0.521 0.000 2.432 316 C HA -0.109 4.352 4.460 0.000 0.000 0.277 316 C C 2.801 177.747 174.990 -0.073 0.000 1.249 316 C CA 0.675 59.610 59.018 -0.138 0.000 1.725 316 C CB -0.859 26.834 27.740 -0.079 0.000 2.028 316 C HN 0.539 nan 8.230 nan 0.000 0.477 317 Q N 0.234 119.962 119.800 -0.120 0.000 2.096 317 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 317 Q C 2.246 178.214 176.000 -0.053 0.000 0.982 317 Q CA 1.710 57.468 55.803 -0.075 0.000 0.850 317 Q CB -0.101 28.586 28.738 -0.086 0.000 0.901 317 Q HN 0.700 nan 8.270 nan 0.000 0.422 318 Q N -1.054 118.702 119.800 -0.074 0.000 2.167 318 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 318 Q C 1.506 177.514 176.000 0.014 0.000 0.970 318 Q CA 1.145 56.927 55.803 -0.035 0.000 0.855 318 Q CB 0.076 28.785 28.738 -0.048 0.000 0.911 318 Q HN 0.369 nan 8.270 nan 0.000 0.438 319 A N -0.151 122.703 122.820 0.057 0.000 2.275 319 A HA 0.377 4.697 4.320 0.000 0.000 0.212 319 A C 1.316 178.942 177.584 0.070 0.000 1.201 319 A CA 0.562 52.666 52.037 0.112 0.000 0.843 319 A CB -0.151 19.014 19.000 0.275 0.000 0.873 319 A HN 0.403 nan 8.150 nan 0.000 0.492 320 G N -0.813 108.011 108.800 0.039 0.000 2.137 320 G HA2 -0.190 3.770 3.960 0.000 0.000 0.237 320 G HA3 -0.190 3.770 3.960 0.000 0.000 0.237 320 G C -0.075 174.840 174.900 0.025 0.000 1.002 320 G CA 0.270 45.384 45.100 0.023 0.000 0.702 320 G HN 0.442 nan 8.290 nan 0.000 0.515 321 L N 1.124 122.372 121.223 0.041 0.000 2.282 321 L HA 0.497 4.837 4.340 0.000 0.000 0.288 321 L C 0.259 177.137 176.870 0.013 0.000 1.033 321 L CA -0.514 54.349 54.840 0.039 0.000 0.807 321 L CB 1.663 43.776 42.059 0.090 0.000 1.209 321 L HN 0.080 nan 8.230 nan 0.000 0.423 322 T N 4.424 118.980 114.554 0.004 0.000 2.738 322 T HA 0.446 4.796 4.350 0.000 0.000 0.298 322 T C 0.292 174.986 174.700 -0.010 0.000 0.962 322 T CA -0.295 61.800 62.100 -0.008 0.000 0.972 322 T CB 0.494 69.357 68.868 -0.009 0.000 0.928 322 T HN 0.284 nan 8.240 nan 0.000 0.474 323 I N 3.773 124.336 120.570 -0.011 0.000 2.436 323 I HA 0.106 4.276 4.170 0.000 0.000 0.289 323 I C 1.419 177.530 176.117 -0.010 0.000 1.083 323 I CA -0.155 61.144 61.300 -0.002 0.000 1.372 323 I CB 0.797 38.816 38.000 0.033 0.000 1.408 323 I HN 0.653 nan 8.210 nan 0.000 0.516 324 E N 5.843 126.015 120.200 -0.047 0.000 2.216 324 E HA 0.157 4.507 4.350 0.000 0.000 0.192 324 E C 0.328 176.876 176.600 -0.087 0.000 0.973 324 E CA 0.544 56.909 56.400 -0.058 0.000 0.851 324 E CB 0.552 30.209 29.700 -0.071 0.000 0.804 324 E HN 0.517 nan 8.360 nan 0.000 0.477 325 R N 0.803 121.204 120.500 -0.164 0.000 2.739 325 R HA 0.394 4.735 4.340 0.000 0.000 0.271 325 R C -0.663 175.511 176.300 -0.211 0.000 1.010 325 R CA -0.704 55.264 56.100 -0.220 0.000 0.897 325 R CB 1.420 31.413 30.300 -0.512 0.000 1.236 325 R HN 0.139 nan 8.270 nan 0.000 0.466 326 N N -0.433 118.174 118.700 -0.155 0.000 2.416 326 N HA 0.607 5.347 4.740 0.000 0.000 0.276 326 N C -1.632 173.826 175.510 -0.087 0.000 1.261 326 N CA -0.876 52.090 53.050 -0.141 0.000 0.790 326 N CB 1.476 39.831 38.487 -0.220 0.000 1.554 326 N HN 0.295 nan 8.380 nan 0.000 0.481 327 L N 0.629 121.817 121.223 -0.058 0.000 2.408 327 L HA 0.673 5.013 4.340 0.000 0.000 0.268 327 L C -1.614 175.278 176.870 0.036 0.000 0.986 327 L CA -0.721 54.126 54.840 0.010 0.000 0.820 327 L CB 1.602 43.635 42.059 -0.043 0.000 1.303 327 L HN 0.798 nan 8.230 nan 0.000 0.411 328 I N 4.164 124.803 120.570 0.115 0.000 2.497 328 I HA 0.779 4.949 4.170 0.000 0.000 0.284 328 I C 0.117 176.320 176.117 0.143 0.000 1.060 328 I CA -0.134 61.181 61.300 0.025 0.000 1.071 328 I CB 1.699 39.541 38.000 -0.264 0.000 1.216 328 I HN 0.708 nan 8.210 nan 0.000 0.442 329 G N 4.012 112.906 108.800 0.158 0.000 2.317 329 G HA2 0.518 4.479 3.960 0.000 0.000 0.293 329 G HA3 0.518 4.479 3.960 0.000 0.000 0.293 329 G C -1.841 172.883 174.900 -0.293 0.000 1.287 329 G CA -0.250 44.775 45.100 -0.126 0.000 0.850 329 G HN 0.639 nan 8.290 nan 0.000 0.515 330 A N -0.242 122.275 122.820 -0.506 0.000 2.506 330 A HA 0.696 5.016 4.320 0.000 0.000 0.320 330 A C -0.101 177.197 177.584 -0.477 0.000 1.424 330 A CA -0.257 51.587 52.037 -0.323 0.000 1.044 330 A CB -0.400 18.484 19.000 -0.193 0.000 1.140 330 A HN 0.742 nan 8.150 nan 0.000 0.538 331 Y N 0.703 121.077 120.300 0.124 0.000 2.483 331 Y HA 0.211 4.761 4.550 0.000 0.000 0.258 331 Y C 0.953 176.978 175.900 0.208 0.000 1.083 331 Y CA -0.106 58.121 58.100 0.211 0.000 1.283 331 Y CB 1.113 39.709 38.460 0.226 0.000 1.178 331 Y HN 0.618 nan 8.280 nan 0.000 0.515 332 C N 2.547 121.987 119.300 0.232 0.000 2.949 332 C HA 0.521 4.981 4.460 0.000 0.000 0.306 332 C C 0.287 175.341 174.990 0.106 0.000 1.045 332 C CA -0.485 58.619 59.018 0.144 0.000 1.414 332 C CB -1.381 26.411 27.740 0.086 0.000 1.854 332 C HN 0.442 nan 8.230 nan 0.000 0.487 333 T N 1.137 115.773 114.554 0.137 0.000 2.884 333 T HA 0.658 5.008 4.350 0.000 0.000 0.277 333 T C 0.074 174.928 174.700 0.257 0.000 0.976 333 T CA -0.483 61.702 62.100 0.141 0.000 0.956 333 T CB 1.652 70.577 68.868 0.096 0.000 1.113 333 T HN 0.670 nan 8.240 nan 0.000 0.554 334 S N 0.910 116.737 115.700 0.212 0.000 2.389 334 S HA 0.503 4.973 4.470 0.000 0.000 0.201 334 S C 0.466 175.218 174.600 0.253 0.000 1.422 334 S CA -0.740 57.651 58.200 0.317 0.000 1.216 334 S CB -1.465 61.845 63.200 0.183 0.000 1.130 334 S HN 0.844 nan 8.310 nan 0.000 0.465 335 L N 1.720 123.051 121.223 0.179 0.000 5.518 335 L HA -0.311 4.029 4.340 0.000 0.000 0.053 335 L C 1.016 177.915 176.870 0.048 0.000 2.611 335 L CA 1.875 56.741 54.840 0.044 0.000 1.669 335 L CB -0.598 41.449 42.059 -0.020 0.000 2.768 335 L HN 0.689 nan 8.230 nan 0.000 0.930 336 D N -0.059 120.363 120.400 0.036 0.000 2.615 336 D HA 0.179 4.820 4.640 0.000 0.000 0.236 336 D C 0.426 176.750 176.300 0.040 0.000 1.233 336 D CA -0.149 53.867 54.000 0.028 0.000 0.829 336 D CB 0.007 40.812 40.800 0.009 0.000 1.024 336 D HN 0.458 nan 8.370 nan 0.000 0.490 337 M N 0.713 120.351 119.600 0.062 0.000 2.252 337 M HA 0.080 4.560 4.480 0.000 0.000 0.333 337 M C -0.701 175.622 176.300 0.038 0.000 1.111 337 M CA 0.562 55.895 55.300 0.055 0.000 1.140 337 M CB 0.643 33.283 32.600 0.067 0.000 1.538 337 M HN -0.170 nan 8.290 nan 0.000 0.448 338 T N 4.367 118.935 114.554 0.023 0.000 2.738 338 T HA 0.696 5.047 4.350 0.000 0.000 0.298 338 T C 0.006 174.715 174.700 0.016 0.000 0.962 338 T CA -0.048 62.064 62.100 0.020 0.000 0.972 338 T CB 0.756 69.623 68.868 -0.003 0.000 0.928 338 T HN 0.940 nan 8.240 nan 0.000 0.474 339 G N 2.512 111.347 108.800 0.060 0.000 2.317 339 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 339 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 339 G C -2.015 172.982 174.900 0.162 0.000 1.287 339 G CA -0.867 44.254 45.100 0.036 0.000 0.850 339 G HN 0.706 nan 8.290 nan 0.000 0.515 340 F N -1.183 118.774 119.950 0.011 0.000 2.741 340 F HA 0.884 5.412 4.527 0.000 0.000 0.313 340 F C -0.272 175.538 175.800 0.016 0.000 1.153 340 F CA -0.707 57.305 58.000 0.020 0.000 0.931 340 F CB 1.468 40.488 39.000 0.033 0.000 1.335 340 F HN 1.125 nan 8.300 nan 0.000 0.460 341 S N 0.763 116.591 115.700 0.214 0.000 2.599 341 S HA 0.871 5.341 4.470 0.000 0.000 0.294 341 S C -1.305 173.436 174.600 0.235 0.000 1.094 341 S CA -0.760 57.498 58.200 0.097 0.000 0.931 341 S CB 1.975 65.191 63.200 0.028 0.000 1.093 341 S HN 0.766 nan 8.310 nan 0.000 0.488 342 I N 1.509 122.176 120.570 0.161 0.000 2.406 342 I HA 0.423 4.593 4.170 0.000 0.000 0.290 342 I C -0.561 175.623 176.117 0.111 0.000 0.999 342 I CA -0.329 61.080 61.300 0.182 0.000 1.124 342 I CB 2.332 40.468 38.000 0.226 0.000 1.289 342 I HN 0.651 nan 8.210 nan 0.000 0.441 343 T N 7.200 121.817 114.554 0.106 0.000 2.824 343 T HA 0.628 4.978 4.350 0.000 0.000 0.282 343 T C -0.469 174.276 174.700 0.073 0.000 0.993 343 T CA -0.483 61.661 62.100 0.073 0.000 0.967 343 T CB 1.147 70.043 68.868 0.046 0.000 0.960 343 T HN 0.261 nan 8.240 nan 0.000 0.441 344 L N 3.938 125.211 121.223 0.084 0.000 2.356 344 L HA 0.678 5.018 4.340 0.000 0.000 0.277 344 L C -1.076 175.848 176.870 0.089 0.000 0.996 344 L CA -1.154 53.733 54.840 0.078 0.000 0.822 344 L CB 1.754 43.865 42.059 0.087 0.000 1.256 344 L HN 0.368 nan 8.230 nan 0.000 0.413 345 L N 4.155 125.392 121.223 0.022 0.000 2.343 345 L HA 0.427 4.767 4.340 0.000 0.000 0.278 345 L C -0.118 176.750 176.870 -0.004 0.000 0.996 345 L CA -0.327 54.516 54.840 0.005 0.000 0.831 345 L CB 1.424 43.450 42.059 -0.056 0.000 1.232 345 L HN 0.489 nan 8.230 nan 0.000 0.413 346 K N 4.388 124.809 120.400 0.035 0.000 2.448 346 K HA 0.501 4.821 4.320 0.000 0.000 0.278 346 K C -0.716 175.879 176.600 -0.008 0.000 1.009 346 K CA -0.033 56.265 56.287 0.018 0.000 0.995 346 K CB 0.541 33.068 32.500 0.044 0.000 0.917 346 K HN 0.630 nan 8.250 nan 0.000 0.481 347 V N 0.090 119.993 119.914 -0.018 0.000 3.181 347 V HA 0.591 4.712 4.120 0.000 0.000 0.308 347 V C -1.211 174.878 176.094 -0.008 0.000 1.214 347 V CA -0.933 61.356 62.300 -0.019 0.000 1.053 347 V CB 1.922 33.718 31.823 -0.045 0.000 1.069 347 V HN 0.988 nan 8.190 nan 0.000 0.441 348 D N -1.081 119.320 120.400 0.002 0.000 2.758 348 D HA 0.441 5.081 4.640 0.000 0.000 0.279 348 D C 0.288 176.597 176.300 0.015 0.000 1.111 348 D CA -0.377 53.626 54.000 0.006 0.000 1.109 348 D CB 0.575 41.380 40.800 0.008 0.000 1.428 348 D HN 0.355 nan 8.370 nan 0.000 0.586 349 D N -0.612 119.798 120.400 0.017 0.000 2.123 349 D HA -0.117 4.523 4.640 0.000 0.000 0.196 349 D C 1.499 177.820 176.300 0.036 0.000 0.992 349 D CA 1.330 55.345 54.000 0.025 0.000 0.833 349 D CB -0.007 40.805 40.800 0.021 0.000 0.954 349 D HN 0.407 nan 8.370 nan 0.000 0.455 350 E N -0.129 120.091 120.200 0.033 0.000 2.077 350 E HA -0.099 4.251 4.350 0.000 0.000 0.193 350 E C 2.167 178.800 176.600 0.056 0.000 0.989 350 E CA 1.149 57.572 56.400 0.039 0.000 0.800 350 E CB -0.611 29.106 29.700 0.029 0.000 0.746 350 E HN 0.173 nan 8.360 nan 0.000 0.452 351 T N 0.786 115.373 114.554 0.054 0.000 2.821 351 T HA -0.042 4.308 4.350 0.000 0.000 0.267 351 T C 1.833 176.607 174.700 0.123 0.000 1.046 351 T CA 0.700 62.846 62.100 0.076 0.000 1.139 351 T CB -0.200 68.697 68.868 0.048 0.000 0.871 351 T HN 0.056 nan 8.240 nan 0.000 0.454 352 L N 0.667 121.947 121.223 0.095 0.000 2.083 352 L HA -0.065 4.276 4.340 0.000 0.000 0.209 352 L C 2.977 179.955 176.870 0.180 0.000 1.083 352 L CA 1.032 55.951 54.840 0.131 0.000 0.752 352 L CB -0.582 41.515 42.059 0.063 0.000 0.899 352 L HN 0.243 nan 8.230 nan 0.000 0.433 353 A N 0.051 122.945 122.820 0.123 0.000 1.933 353 A HA -0.160 4.160 4.320 0.000 0.000 0.218 353 A C 2.218 179.881 177.584 0.131 0.000 1.175 353 A CA 1.344 53.447 52.037 0.110 0.000 0.628 353 A CB -0.589 18.455 19.000 0.073 0.000 0.814 353 A HN 0.369 nan 8.150 nan 0.000 0.444 354 L N -1.884 119.423 121.223 0.140 0.000 2.141 354 L HA -0.170 4.171 4.340 0.000 0.000 0.209 354 L C 2.579 179.567 176.870 0.198 0.000 1.094 354 L CA 1.057 55.976 54.840 0.130 0.000 0.763 354 L CB -0.455 41.671 42.059 0.112 0.000 0.908 354 L HN 0.765 nan 8.230 nan 0.000 0.437 355 W N 1.747 123.097 121.300 0.084 0.000 2.355 355 W HA -0.226 4.434 4.660 0.000 0.000 0.309 355 W C 1.703 178.379 176.519 0.260 0.000 1.206 355 W CA 1.624 59.056 57.345 0.146 0.000 1.284 355 W CB -0.017 29.486 29.460 0.073 0.000 1.145 355 W HN 0.240 nan 8.180 nan 0.000 0.502 356 D N 0.774 121.330 120.400 0.260 0.000 2.312 356 D HA 0.017 4.657 4.640 0.000 0.000 0.211 356 D C 1.023 177.439 176.300 0.193 0.000 0.964 356 D CA 0.855 54.948 54.000 0.155 0.000 0.877 356 D CB -0.520 40.357 40.800 0.128 0.000 0.924 356 D HN -0.033 nan 8.370 nan 0.000 0.515 357 A N 1.649 124.548 122.820 0.131 0.000 2.507 357 A HA 0.241 4.562 4.320 0.000 0.000 0.235 357 A C -2.161 175.406 177.584 -0.028 0.000 1.070 357 A CA -0.785 51.284 52.037 0.053 0.000 0.768 357 A CB -0.263 18.742 19.000 0.008 0.000 1.011 357 A HN -0.063 nan 8.150 nan 0.000 0.502 358 P HA 0.237 nan 4.420 nan 0.000 0.266 358 P C -0.683 176.267 177.300 -0.582 0.000 1.195 358 P CA 0.248 63.162 63.100 -0.310 0.000 0.768 358 P CB 0.669 32.273 31.700 -0.160 0.000 0.838 359 V N 4.369 123.683 119.914 -1.000 0.000 2.808 359 V HA 0.414 4.534 4.120 0.000 0.000 0.308 359 V C -1.500 173.992 176.094 -1.003 0.000 1.099 359 V CA -0.466 61.289 62.300 -0.907 0.000 0.920 359 V CB 1.772 32.970 31.823 -1.042 0.000 1.014 359 V HN 0.533 nan 8.190 nan 0.000 0.425 360 H N 4.864 123.780 119.070 -0.257 0.000 2.854 360 H HA 0.552 5.109 4.556 0.000 0.000 0.275 360 H C -0.200 175.048 175.328 -0.133 0.000 1.198 360 H CA 0.176 56.122 56.048 -0.170 0.000 1.489 360 H CB 1.488 31.185 29.762 -0.108 0.000 1.519 360 H HN 0.884 nan 8.280 nan 0.000 0.503 361 T N -1.119 113.398 114.554 -0.060 0.000 2.865 361 T HA 0.306 4.656 4.350 0.000 0.000 0.294 361 T C -2.132 172.509 174.700 -0.099 0.000 1.119 361 T CA -2.147 59.913 62.100 -0.068 0.000 1.007 361 T CB 2.698 71.544 68.868 -0.037 0.000 1.225 361 T HN -0.070 nan 8.240 nan 0.000 0.515 362 P HA -0.014 nan 4.420 nan 0.000 0.216 362 P C 1.367 178.602 177.300 -0.108 0.000 1.153 362 P CA 1.687 64.600 63.100 -0.310 0.000 0.858 362 P CB -0.117 31.206 31.700 -0.628 0.000 0.789 363 A N -2.157 120.619 122.820 -0.074 0.000 2.044 363 A HA 0.178 4.498 4.320 0.000 0.000 0.213 363 A C 0.873 178.580 177.584 0.206 0.000 1.169 363 A CA 0.606 52.681 52.037 0.065 0.000 0.724 363 A CB -0.259 18.738 19.000 -0.006 0.000 0.840 363 A HN 0.095 nan 8.150 nan 0.000 0.463 364 L N 0.086 121.368 121.223 0.098 0.000 2.409 364 L HA 0.465 4.805 4.340 0.000 0.000 0.272 364 L C -1.123 175.608 176.870 -0.231 0.000 0.980 364 L CA -0.568 54.252 54.840 -0.035 0.000 0.826 364 L CB 2.033 43.954 42.059 -0.229 0.000 1.268 364 L HN 0.302 nan 8.230 nan 0.000 0.407 365 N N 3.188 121.805 118.700 -0.137 0.000 2.519 365 N HA 0.628 5.368 4.740 0.000 0.000 0.291 365 N C -1.839 173.707 175.510 0.059 0.000 1.107 365 N CA -0.497 52.475 53.050 -0.131 0.000 0.904 365 N CB 1.449 39.977 38.487 0.069 0.000 1.500 365 N HN 0.480 nan 8.380 nan 0.000 0.510 366 W N 2.328 123.531 121.300 -0.162 0.000 3.213 366 W HA 0.804 5.464 4.660 0.000 0.000 0.318 366 W C -0.524 175.901 176.519 -0.157 0.000 1.248 366 W CA -1.224 56.049 57.345 -0.119 0.000 1.187 366 W CB 0.281 29.664 29.460 -0.128 0.000 1.403 366 W HN 0.474 nan 8.180 nan 0.000 0.556 367 G N 1.383 110.323 108.800 0.233 0.000 2.601 367 G HA2 0.558 4.518 3.960 0.000 0.000 0.317 367 G HA3 0.558 4.518 3.960 0.000 0.000 0.317 367 G C -0.392 174.605 174.900 0.161 0.000 1.246 367 G CA -1.265 43.939 45.100 0.173 0.000 1.012 367 G HN 0.546 nan 8.290 nan 0.000 0.494 368 K N 0.000 120.471 120.400 0.118 0.000 2.780 368 K HA 0.000 4.320 4.320 0.000 0.000 0.191 368 K CA 0.000 56.342 56.287 0.092 0.000 0.838 368 K CB 0.000 32.542 32.500 0.070 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543