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 1p1h_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSVKVVTDKC TYKDNELLTK YSYENAVVTK TASGRFDVTP TVQDYVFKLD DATA SEQUENCE LKKPEKLGIM LIGLGGNNGS TLVASVLANK HNVEFQTKEG VKQPNYFGSM DATA SEQUENCE TQCSTLKLGI DAEGNDVYAP FNSLLPMVSP NDFVVSGWDI NNADLYEAMQ DATA SEQUENCE RSQVLEYDLQ QRLKAKMSLV KPLPSIYYPD FIAANQDERA NNCINLDEKG DATA SEQUENCE NVTTRGKWTH LQRIRRDIQN FKEENALDKV IVLWTANTER YVEVSPGVND DATA SEQUENCE TMENLLQSIK NDHEEIAPST IFAAASILEG VPYINGSPQN TFVPGLVQLA DATA SEQUENCE EHEGTFIAGD DLKSGQTKLK SVLAQFLVDA GIKPVSIASY NHLGNNDGYN DATA SEQUENCE LSXXXXXXXX XXXXXXXXXX IIASNDILYN DKLGKKVDHC IVIKYMKPVG DATA SEQUENCE DSKVAMDEYY SELMLGGHNR ISIHNVCEDS LLATPLIIDL LVMTEFCTRV DATA SEQUENCE SYKKVDPVKE DAGKFENFYP VLTFLSYWLK APLTRPGFHP VNGLNKQRTA DATA SEQUENCE LENFLRLLIG LPSQNELRFE ERLL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.697 174.700 -0.005 0.000 1.109 10 T CA 0.000 62.102 62.100 0.003 0.000 1.349 10 T CB 0.000 68.873 68.868 0.009 0.000 0.612 11 S N -0.202 115.491 115.700 -0.012 0.000 2.579 11 S HA 0.828 5.297 4.470 -0.000 0.000 0.272 11 S C -1.328 173.257 174.600 -0.025 0.000 1.141 11 S CA -0.861 57.327 58.200 -0.021 0.000 0.843 11 S CB 1.759 64.942 63.200 -0.028 0.000 1.122 11 S HN 1.153 nan 8.310 nan 0.000 0.468 12 V N 1.523 121.418 119.914 -0.031 0.000 2.604 12 V HA 0.777 4.897 4.120 -0.000 0.000 0.305 12 V C -0.710 175.367 176.094 -0.030 0.000 1.043 12 V CA -0.606 61.676 62.300 -0.030 0.000 0.888 12 V CB 1.808 33.610 31.823 -0.036 0.000 0.995 12 V HN 0.959 nan 8.190 nan 0.000 0.429 13 K N 3.456 123.841 120.400 -0.026 0.000 2.579 13 K HA 0.634 4.953 4.320 -0.000 0.000 0.250 13 K C -1.354 175.246 176.600 -0.000 0.000 0.952 13 K CA -0.328 55.945 56.287 -0.023 0.000 0.857 13 K CB 1.680 34.155 32.500 -0.042 0.000 1.123 13 K HN 0.428 nan 8.250 nan 0.000 0.433 14 V N 4.339 124.269 119.914 0.027 0.000 2.481 14 V HA 0.361 4.480 4.120 -0.000 0.000 0.286 14 V C -0.209 175.913 176.094 0.047 0.000 1.042 14 V CA -1.045 61.274 62.300 0.033 0.000 0.928 14 V CB 1.787 33.632 31.823 0.038 0.000 0.986 14 V HN 0.482 nan 8.190 nan 0.000 0.462 15 V N 4.697 124.632 119.914 0.034 0.000 2.338 15 V HA 0.386 4.506 4.120 -0.000 0.000 0.255 15 V C 0.393 176.514 176.094 0.046 0.000 1.082 15 V CA 0.423 62.747 62.300 0.038 0.000 0.951 15 V CB 0.557 32.396 31.823 0.026 0.000 1.102 15 V HN 1.022 nan 8.190 nan 0.000 0.489 16 T N 2.173 116.764 114.554 0.061 0.000 2.900 16 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 16 T C 0.297 175.035 174.700 0.064 0.000 1.142 16 T CA -0.493 61.643 62.100 0.060 0.000 1.007 16 T CB 1.865 70.770 68.868 0.062 0.000 1.156 16 T HN 0.728 nan 8.240 nan 0.000 0.490 17 D N 2.063 122.497 120.400 0.056 0.000 2.340 17 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 17 D C 0.877 177.211 176.300 0.056 0.000 1.081 17 D CA -0.121 53.911 54.000 0.053 0.000 0.842 17 D CB 0.371 41.198 40.800 0.045 0.000 0.934 17 D HN 0.501 nan 8.370 nan 0.000 0.511 18 K N -0.321 120.116 120.400 0.063 0.000 2.356 18 K HA 0.166 4.486 4.320 -0.000 0.000 0.195 18 K C 0.185 176.818 176.600 0.054 0.000 1.037 18 K CA 0.142 56.473 56.287 0.074 0.000 1.014 18 K CB 0.705 33.263 32.500 0.097 0.000 0.815 18 K HN 0.121 nan 8.250 nan 0.000 0.507 19 C N 0.769 120.086 119.300 0.028 0.000 2.417 19 C HA 0.504 4.964 4.460 -0.000 0.000 0.324 19 C C -0.099 174.861 174.990 -0.050 0.000 1.240 19 C CA -0.855 58.131 59.018 -0.053 0.000 1.632 19 C CB 1.566 29.250 27.740 -0.092 0.000 2.241 19 C HN 0.133 nan 8.230 nan 0.000 0.499 20 T N 2.257 116.729 114.554 -0.136 0.000 2.937 20 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 20 T C -1.280 173.339 174.700 -0.135 0.000 0.991 20 T CA -0.203 61.871 62.100 -0.044 0.000 0.990 20 T CB 0.432 69.302 68.868 0.004 0.000 0.991 20 T HN 0.479 nan 8.240 nan 0.000 0.440 21 Y N 2.523 122.831 120.300 0.013 0.000 2.326 21 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 21 Y C 0.569 176.468 175.900 -0.001 0.000 1.023 21 Y CA -0.682 57.419 58.100 0.002 0.000 1.143 21 Y CB 1.151 39.611 38.460 -0.000 0.000 1.183 21 Y HN 0.388 nan 8.280 nan 0.000 0.485 22 K N 3.523 123.989 120.400 0.111 0.000 2.565 22 K HA 0.201 4.521 4.320 -0.000 0.000 0.249 22 K C -1.429 175.194 176.600 0.039 0.000 0.958 22 K CA -0.540 55.785 56.287 0.063 0.000 0.806 22 K CB 0.944 33.462 32.500 0.030 0.000 1.194 22 K HN 0.722 nan 8.250 nan 0.000 0.434 23 D N 4.220 124.642 120.400 0.037 0.000 2.904 23 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 23 D C -0.669 175.642 176.300 0.018 0.000 1.185 23 D CA 1.347 55.358 54.000 0.019 0.000 0.783 23 D CB -0.902 39.900 40.800 0.004 0.000 0.961 23 D HN 1.036 nan 8.370 nan 0.000 0.409 24 N N -0.213 118.510 118.700 0.038 0.000 2.696 24 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 24 N C -0.139 175.388 175.510 0.028 0.000 1.090 24 N CA 1.169 54.242 53.050 0.040 0.000 0.716 24 N CB -0.239 38.258 38.487 0.015 0.000 1.020 24 N HN 0.626 nan 8.380 nan 0.000 0.548 25 E N 0.686 120.905 120.200 0.032 0.000 2.275 25 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 25 E C -1.587 174.987 176.600 -0.044 0.000 0.882 25 E CA -0.794 55.590 56.400 -0.027 0.000 0.758 25 E CB 1.430 31.090 29.700 -0.066 0.000 1.195 25 E HN 0.156 nan 8.360 nan 0.000 0.419 26 L N 5.391 126.542 121.223 -0.120 0.000 2.325 26 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 26 L C -1.938 174.808 176.870 -0.207 0.000 1.004 26 L CA -0.597 54.071 54.840 -0.288 0.000 0.823 26 L CB 1.237 43.081 42.059 -0.359 0.000 1.236 26 L HN 0.469 nan 8.230 nan 0.000 0.415 27 L N 4.950 126.058 121.223 -0.192 0.000 2.313 27 L HA 0.620 4.960 4.340 -0.000 0.000 0.283 27 L C -0.370 176.487 176.870 -0.021 0.000 1.013 27 L CA -0.106 54.704 54.840 -0.049 0.000 0.816 27 L CB 1.521 43.580 42.059 0.000 0.000 1.236 27 L HN 0.693 nan 8.230 nan 0.000 0.419 28 T N 3.302 117.915 114.554 0.099 0.000 2.881 28 T HA 0.414 4.764 4.350 -0.000 0.000 0.290 28 T C -0.146 174.712 174.700 0.264 0.000 1.000 28 T CA -0.777 61.405 62.100 0.137 0.000 0.978 28 T CB 2.211 71.142 68.868 0.106 0.000 0.997 28 T HN 0.322 nan 8.240 nan 0.000 0.443 29 K N 2.131 122.665 120.400 0.223 0.000 2.172 29 K HA 0.533 4.853 4.320 -0.000 0.000 0.276 29 K C -1.358 175.462 176.600 0.367 0.000 1.013 29 K CA -0.746 55.696 56.287 0.258 0.000 0.913 29 K CB 1.102 33.698 32.500 0.159 0.000 1.055 29 K HN 0.605 nan 8.250 nan 0.000 0.461 30 Y N 0.440 120.914 120.300 0.289 0.000 2.441 30 Y HA 0.181 4.731 4.550 -0.000 0.000 0.334 30 Y C -1.153 174.949 175.900 0.337 0.000 1.061 30 Y CA -0.708 57.584 58.100 0.319 0.000 1.032 30 Y CB 2.101 40.824 38.460 0.439 0.000 1.266 30 Y HN 0.522 nan 8.280 nan 0.000 0.441 31 S N 6.657 122.086 115.700 -0.451 0.000 2.423 31 S HA 0.283 4.753 4.470 -0.000 0.000 0.317 31 S C -1.320 172.943 174.600 -0.561 0.000 1.065 31 S CA -0.374 57.639 58.200 -0.312 0.000 1.111 31 S CB -0.254 62.839 63.200 -0.178 0.000 0.968 31 S HN 0.633 nan 8.310 nan 0.000 0.474 32 Y N 4.373 124.515 120.300 -0.263 0.000 2.436 32 Y HA 0.330 4.880 4.550 -0.000 0.000 0.343 32 Y C 0.279 176.198 175.900 0.032 0.000 1.008 32 Y CA -0.080 58.017 58.100 -0.003 0.000 1.241 32 Y CB 0.381 39.132 38.460 0.484 0.000 1.153 32 Y HN 0.594 nan 8.280 nan 0.000 0.521 33 E N 5.899 125.809 120.200 -0.484 0.000 2.191 33 E HA 0.319 4.669 4.350 -0.000 0.000 0.274 33 E C -1.078 175.157 176.600 -0.608 0.000 0.948 33 E CA -0.813 55.330 56.400 -0.428 0.000 0.802 33 E CB 1.923 31.499 29.700 -0.206 0.000 1.137 33 E HN 0.785 nan 8.360 nan 0.000 0.397 34 N N 0.251 118.712 118.700 -0.397 0.000 3.344 34 N HA 0.692 5.432 4.740 -0.000 0.000 0.296 34 N C -2.070 173.374 175.510 -0.110 0.000 1.571 34 N CA -0.636 52.261 53.050 -0.255 0.000 0.844 34 N CB 1.720 40.061 38.487 -0.243 0.000 1.718 34 N HN 0.420 nan 8.380 nan 0.000 0.589 35 A N 0.657 123.449 122.820 -0.047 0.000 2.547 35 A HA 0.557 4.877 4.320 -0.000 0.000 0.297 35 A C -1.572 176.019 177.584 0.011 0.000 1.056 35 A CA -0.408 51.618 52.037 -0.017 0.000 0.688 35 A CB 1.286 20.275 19.000 -0.018 0.000 1.282 35 A HN 0.260 nan 8.150 nan 0.000 0.400 36 V N 1.849 121.776 119.914 0.021 0.000 2.427 36 V HA 0.580 4.699 4.120 -0.000 0.000 0.286 36 V C -0.031 176.090 176.094 0.044 0.000 1.034 36 V CA -0.530 61.792 62.300 0.036 0.000 0.893 36 V CB 1.263 33.108 31.823 0.037 0.000 0.982 36 V HN 0.686 nan 8.190 nan 0.000 0.452 37 V N 3.395 123.343 119.914 0.058 0.000 2.769 37 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 37 V C 0.063 176.223 176.094 0.109 0.000 1.058 37 V CA -0.330 62.025 62.300 0.091 0.000 0.952 37 V CB 2.341 34.222 31.823 0.096 0.000 1.019 37 V HN 0.963 nan 8.190 nan 0.000 0.445 38 T N 3.727 118.362 114.554 0.134 0.000 3.170 38 T HA 0.310 4.660 4.350 -0.000 0.000 0.315 38 T C -0.716 174.036 174.700 0.085 0.000 0.967 38 T CA -0.585 61.573 62.100 0.097 0.000 1.024 38 T CB 0.930 69.829 68.868 0.051 0.000 1.018 38 T HN 0.678 nan 8.240 nan 0.000 0.449 39 K N 2.915 123.342 120.400 0.046 0.000 2.159 39 K HA 0.773 5.093 4.320 -0.000 0.000 0.266 39 K C -0.555 175.953 176.600 -0.152 0.000 0.975 39 K CA -0.314 55.858 56.287 -0.192 0.000 0.865 39 K CB 0.872 33.106 32.500 -0.443 0.000 1.087 39 K HN 0.792 nan 8.250 nan 0.000 0.446 40 T N -0.072 114.373 114.554 -0.181 0.000 2.733 40 T HA 0.593 4.942 4.350 -0.000 0.000 0.312 40 T C -0.034 174.598 174.700 -0.114 0.000 1.590 40 T CA -0.394 61.637 62.100 -0.114 0.000 1.005 40 T CB 0.774 69.604 68.868 -0.062 0.000 1.528 40 T HN 0.938 nan 8.240 nan 0.000 0.496 41 A N 1.466 124.238 122.820 -0.079 0.000 5.382 41 A HA -0.155 4.165 4.320 -0.000 0.000 0.307 41 A C 1.507 179.044 177.584 -0.079 0.000 1.937 41 A CA 2.192 54.189 52.037 -0.066 0.000 0.715 41 A CB -2.339 16.629 19.000 -0.054 0.000 1.293 41 A HN 2.576 nan 8.150 nan 0.000 0.374 42 S N 0.983 116.640 115.700 -0.071 0.000 3.048 42 S HA 0.437 4.907 4.470 -0.000 0.000 0.254 42 S C 1.709 176.249 174.600 -0.101 0.000 1.084 42 S CA 1.040 59.199 58.200 -0.069 0.000 1.195 42 S CB -1.054 62.117 63.200 -0.048 0.000 0.870 42 S HN 2.699 nan 8.310 nan 0.000 0.483 43 G N 2.044 110.751 108.800 -0.155 0.000 2.273 43 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.280 43 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.280 43 G C -0.081 174.615 174.900 -0.341 0.000 1.047 43 G CA 0.088 45.031 45.100 -0.261 0.000 0.869 43 G HN 1.013 nan 8.290 nan 0.000 0.502 44 R N -1.207 119.127 120.500 -0.277 0.000 2.265 44 R HA 0.679 5.019 4.340 -0.000 0.000 0.319 44 R C -0.818 175.331 176.300 -0.252 0.000 1.006 44 R CA -1.021 54.964 56.100 -0.191 0.000 0.880 44 R CB 0.893 31.148 30.300 -0.075 0.000 1.077 44 R HN -0.017 nan 8.270 nan 0.000 0.454 45 F N 2.509 122.462 119.950 0.004 0.000 2.390 45 F HA 0.208 4.735 4.527 -0.000 0.000 0.361 45 F C 0.096 175.899 175.800 0.005 0.000 1.124 45 F CA -0.359 57.644 58.000 0.005 0.000 1.149 45 F CB 1.151 40.155 39.000 0.007 0.000 1.160 45 F HN 0.471 nan 8.300 nan 0.000 0.501 46 D N 3.997 124.493 120.400 0.159 0.000 2.359 46 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 46 D C -0.440 175.922 176.300 0.102 0.000 1.118 46 D CA 0.049 54.108 54.000 0.098 0.000 0.844 46 D CB 1.983 42.815 40.800 0.052 0.000 1.059 46 D HN 0.329 nan 8.370 nan 0.000 0.493 47 V N 0.945 120.909 119.914 0.083 0.000 2.398 47 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 47 V C -0.165 175.949 176.094 0.034 0.000 1.026 47 V CA -0.280 62.054 62.300 0.057 0.000 0.868 47 V CB 1.810 33.657 31.823 0.040 0.000 0.982 47 V HN 0.324 nan 8.190 nan 0.000 0.443 48 T N 8.612 123.182 114.554 0.027 0.000 2.893 48 T HA 0.460 4.809 4.350 -0.000 0.000 0.324 48 T C -2.633 172.070 174.700 0.005 0.000 1.082 48 T CA -0.863 61.247 62.100 0.016 0.000 0.983 48 T CB 1.175 70.053 68.868 0.018 0.000 1.005 48 T HN 0.786 nan 8.240 nan 0.000 0.475 49 P HA 0.164 nan 4.420 nan 0.000 0.267 49 P C -0.187 177.099 177.300 -0.025 0.000 1.200 49 P CA -0.099 62.988 63.100 -0.022 0.000 0.772 49 P CB 0.495 32.180 31.700 -0.025 0.000 0.855 50 T N -0.989 113.539 114.554 -0.043 0.000 2.893 50 T HA 0.641 4.991 4.350 -0.000 0.000 0.291 50 T C -0.625 174.034 174.700 -0.068 0.000 1.028 50 T CA -0.721 61.358 62.100 -0.036 0.000 0.995 50 T CB 1.204 70.066 68.868 -0.009 0.000 1.051 50 T HN 0.145 nan 8.240 nan 0.000 0.470 51 V N 1.886 121.773 119.914 -0.045 0.000 2.876 51 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 51 V C -1.044 175.041 176.094 -0.015 0.000 1.085 51 V CA -0.763 61.505 62.300 -0.054 0.000 0.945 51 V CB 1.956 33.746 31.823 -0.056 0.000 1.017 51 V HN 1.061 nan 8.190 nan 0.000 0.428 52 Q N 2.023 121.833 119.800 0.017 0.000 2.275 52 Q HA 0.441 4.781 4.340 -0.000 0.000 0.258 52 Q C -1.754 174.192 176.000 -0.089 0.000 0.960 52 Q CA -0.347 55.438 55.803 -0.030 0.000 0.801 52 Q CB 1.823 30.610 28.738 0.080 0.000 1.302 52 Q HN 0.749 nan 8.270 nan 0.000 0.433 53 D N 2.734 123.022 120.400 -0.186 0.000 2.255 53 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 53 D C -0.764 175.363 176.300 -0.287 0.000 1.078 53 D CA 0.451 54.378 54.000 -0.122 0.000 0.896 53 D CB 0.570 41.328 40.800 -0.070 0.000 1.194 53 D HN 0.429 nan 8.370 nan 0.000 0.429 54 Y N -0.407 119.962 120.300 0.116 0.000 2.605 54 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 54 Y C -0.351 175.584 175.900 0.058 0.000 1.036 54 Y CA -1.062 57.071 58.100 0.054 0.000 1.065 54 Y CB 1.852 40.345 38.460 0.055 0.000 1.288 54 Y HN -0.003 nan 8.280 nan 0.000 0.481 55 V N 2.574 122.560 119.914 0.120 0.000 2.482 55 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 55 V C -1.245 174.935 176.094 0.142 0.000 1.026 55 V CA -0.906 61.490 62.300 0.159 0.000 0.856 55 V CB 1.010 32.896 31.823 0.105 0.000 1.001 55 V HN 0.488 nan 8.190 nan 0.000 0.424 56 F N 3.709 123.870 119.950 0.351 0.000 2.422 56 F HA 0.596 5.123 4.527 -0.000 0.000 0.333 56 F C 0.346 176.255 175.800 0.181 0.000 1.095 56 F CA -0.416 57.767 58.000 0.305 0.000 1.038 56 F CB 1.599 40.708 39.000 0.182 0.000 1.156 56 F HN 0.244 nan 8.300 nan 0.000 0.483 57 K N 3.812 124.354 120.400 0.238 0.000 2.376 57 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 57 K C -2.067 174.492 176.600 -0.068 0.000 0.939 57 K CA -0.843 55.384 56.287 -0.100 0.000 0.809 57 K CB 1.677 33.791 32.500 -0.644 0.000 1.121 57 K HN 0.628 nan 8.250 nan 0.000 0.425 58 L N 4.078 125.240 121.223 -0.102 0.000 2.372 58 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 58 L C -1.067 175.732 176.870 -0.118 0.000 0.988 58 L CA -0.365 54.401 54.840 -0.122 0.000 0.833 58 L CB 1.528 43.507 42.059 -0.133 0.000 1.236 58 L HN 0.601 nan 8.230 nan 0.000 0.410 59 D N 4.311 124.638 120.400 -0.122 0.000 2.349 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.266 59 D C 0.999 177.265 176.300 -0.057 0.000 1.293 59 D CA 0.337 54.285 54.000 -0.087 0.000 0.926 59 D CB 0.685 41.435 40.800 -0.084 0.000 1.090 59 D HN 0.664 nan 8.370 nan 0.000 0.502 60 L N 2.979 124.194 121.223 -0.014 0.000 2.465 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.224 60 L C 1.487 178.372 176.870 0.024 0.000 1.145 60 L CA 0.415 55.272 54.840 0.028 0.000 0.834 60 L CB -0.285 41.822 42.059 0.080 0.000 0.944 60 L HN 0.292 nan 8.230 nan 0.000 0.451 61 K N 2.595 122.999 120.400 0.006 0.000 2.292 61 K HA 0.134 4.454 4.320 -0.000 0.000 0.290 61 K C -0.131 176.474 176.600 0.010 0.000 1.083 61 K CA -0.343 55.948 56.287 0.007 0.000 0.918 61 K CB 0.447 32.946 32.500 -0.003 0.000 1.089 61 K HN 0.079 nan 8.250 nan 0.000 0.473 62 K N 3.801 124.217 120.400 0.027 0.000 2.118 62 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 62 K C -2.578 174.043 176.600 0.036 0.000 0.961 62 K CA -2.100 54.211 56.287 0.040 0.000 0.876 62 K CB 0.838 33.380 32.500 0.070 0.000 1.077 62 K HN 0.210 nan 8.250 nan 0.000 0.440 63 P HA -0.019 nan 4.420 nan 0.000 0.264 63 P C 0.005 177.331 177.300 0.043 0.000 1.193 63 P CA -0.067 63.054 63.100 0.036 0.000 0.763 63 P CB 0.587 32.313 31.700 0.044 0.000 0.810 64 E N 1.450 121.666 120.200 0.026 0.000 2.204 64 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 64 E C 0.172 176.793 176.600 0.035 0.000 0.989 64 E CA 1.317 57.731 56.400 0.024 0.000 0.824 64 E CB 0.109 29.814 29.700 0.009 0.000 0.756 64 E HN 0.321 nan 8.360 nan 0.000 0.477 65 K N 0.093 120.516 120.400 0.039 0.000 2.501 65 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 65 K C -1.620 175.019 176.600 0.065 0.000 0.934 65 K CA -0.599 55.722 56.287 0.057 0.000 0.797 65 K CB 1.981 34.493 32.500 0.021 0.000 1.270 65 K HN -0.108 nan 8.250 nan 0.000 0.431 66 L N 2.066 123.363 121.223 0.124 0.000 2.333 66 L HA 0.719 5.059 4.340 -0.000 0.000 0.280 66 L C -0.195 176.704 176.870 0.048 0.000 1.004 66 L CA -0.028 54.856 54.840 0.073 0.000 0.820 66 L CB 1.752 43.858 42.059 0.078 0.000 1.247 66 L HN 0.650 nan 8.230 nan 0.000 0.416 67 G N 6.003 114.834 108.800 0.053 0.000 2.390 67 G HA2 0.528 4.488 3.960 -0.000 0.000 0.270 67 G HA3 0.528 4.488 3.960 -0.000 0.000 0.270 67 G C -0.697 174.303 174.900 0.166 0.000 1.211 67 G CA -0.370 44.874 45.100 0.240 0.000 0.842 67 G HN 0.470 nan 8.290 nan 0.000 0.519 68 I N 2.441 123.079 120.570 0.112 0.000 2.466 68 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 68 I C -0.157 175.791 176.117 -0.283 0.000 1.026 68 I CA -0.644 60.570 61.300 -0.143 0.000 1.078 68 I CB 1.796 39.640 38.000 -0.260 0.000 1.249 68 I HN 0.344 nan 8.210 nan 0.000 0.429 69 M N 7.248 126.682 119.600 -0.277 0.000 2.134 69 M HA 0.507 4.986 4.480 -0.000 0.000 0.310 69 M C -0.970 175.239 176.300 -0.152 0.000 0.966 69 M CA -0.487 54.563 55.300 -0.416 0.000 0.922 69 M CB 2.241 34.555 32.600 -0.477 0.000 1.537 69 M HN 0.309 nan 8.290 nan 0.000 0.424 70 L N 4.327 125.430 121.223 -0.199 0.000 2.309 70 L HA 0.599 4.938 4.340 -0.000 0.000 0.282 70 L C -0.577 176.265 176.870 -0.047 0.000 1.036 70 L CA -0.911 53.859 54.840 -0.117 0.000 0.806 70 L CB 1.631 43.593 42.059 -0.161 0.000 1.220 70 L HN 0.583 nan 8.230 nan 0.000 0.429 71 I N 2.531 123.010 120.570 -0.151 0.000 2.325 71 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 71 I C 0.955 176.743 176.117 -0.548 0.000 1.019 71 I CA 0.353 61.422 61.300 -0.384 0.000 1.302 71 I CB 1.195 38.661 38.000 -0.889 0.000 1.401 71 I HN 0.841 nan 8.210 nan 0.000 0.485 72 G N 4.527 113.087 108.800 -0.400 0.000 2.135 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.183 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.183 72 G C 0.666 175.429 174.900 -0.227 0.000 1.004 72 G CA 0.060 44.944 45.100 -0.361 0.000 0.677 72 G HN 0.627 nan 8.290 nan 0.000 0.512 73 L N 1.045 122.158 121.223 -0.184 0.000 2.137 73 L HA 0.140 4.480 4.340 -0.000 0.000 0.213 73 L C 2.347 179.145 176.870 -0.121 0.000 1.085 73 L CA 3.272 58.022 54.840 -0.151 0.000 0.760 73 L CB -0.342 41.620 42.059 -0.163 0.000 0.893 73 L HN 0.479 nan 8.230 nan 0.000 0.434 74 G N -1.386 107.345 108.800 -0.115 0.000 3.088 74 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 74 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 74 G C 0.713 175.559 174.900 -0.089 0.000 1.173 74 G CA 0.244 45.288 45.100 -0.093 0.000 0.779 74 G HN 0.619 nan 8.290 nan 0.000 0.540 75 G N 0.069 108.810 108.800 -0.099 0.000 2.531 75 G HA2 0.283 4.243 3.960 -0.000 0.000 0.281 75 G HA3 0.283 4.243 3.960 -0.000 0.000 0.281 75 G C 0.816 175.678 174.900 -0.063 0.000 1.382 75 G CA -0.373 44.678 45.100 -0.081 0.000 1.045 75 G HN 0.069 nan 8.290 nan 0.000 0.533 76 N N 0.261 118.934 118.700 -0.044 0.000 2.025 76 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 76 N C 2.078 177.569 175.510 -0.031 0.000 1.044 76 N CA 1.461 54.493 53.050 -0.030 0.000 0.851 76 N CB -0.255 38.228 38.487 -0.008 0.000 1.036 76 N HN 0.407 nan 8.380 nan 0.000 0.422 77 N N 0.072 118.752 118.700 -0.033 0.000 2.084 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 77 N C 1.829 177.315 175.510 -0.040 0.000 1.030 77 N CA 1.348 54.381 53.050 -0.027 0.000 0.849 77 N CB -0.944 37.526 38.487 -0.028 0.000 1.012 77 N HN 0.340 nan 8.380 nan 0.000 0.423 78 G N 0.110 108.870 108.800 -0.067 0.000 2.446 78 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 78 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 78 G C 1.850 176.717 174.900 -0.056 0.000 1.168 78 G CA 1.078 46.133 45.100 -0.075 0.000 0.771 78 G HN 0.297 nan 8.290 nan 0.000 0.551 79 S N -0.015 115.651 115.700 -0.057 0.000 2.353 79 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 79 S C 2.618 177.194 174.600 -0.039 0.000 1.035 79 S CA 1.997 60.166 58.200 -0.051 0.000 1.025 79 S CB -0.471 62.693 63.200 -0.060 0.000 0.902 79 S HN 0.486 nan 8.310 nan 0.000 0.440 80 T N 2.902 117.435 114.554 -0.034 0.000 2.821 80 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 80 T C 1.746 176.445 174.700 -0.002 0.000 1.046 80 T CA 0.709 62.794 62.100 -0.025 0.000 1.139 80 T CB -0.327 68.531 68.868 -0.017 0.000 0.871 80 T HN 0.175 nan 8.240 nan 0.000 0.454 81 L N 1.679 122.909 121.223 0.011 0.000 2.017 81 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 81 L C 2.449 179.354 176.870 0.057 0.000 1.073 81 L CA 1.780 56.649 54.840 0.048 0.000 0.745 81 L CB -1.045 41.037 42.059 0.040 0.000 0.894 81 L HN 0.151 nan 8.230 nan 0.000 0.432 82 V N 0.612 120.543 119.914 0.027 0.000 2.343 82 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 82 V C 2.985 179.095 176.094 0.026 0.000 1.051 82 V CA 1.521 63.840 62.300 0.033 0.000 1.036 82 V CB -1.130 30.696 31.823 0.006 0.000 0.654 82 V HN 0.584 nan 8.190 nan 0.000 0.451 83 A N 0.769 123.586 122.820 -0.004 0.000 1.902 83 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 83 A C 2.552 180.110 177.584 -0.042 0.000 1.181 83 A CA 2.283 54.299 52.037 -0.035 0.000 0.623 83 A CB -0.729 18.228 19.000 -0.071 0.000 0.818 83 A HN 0.692 nan 8.150 nan 0.000 0.443 84 S N -0.532 115.157 115.700 -0.017 0.000 2.383 84 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 84 S C 1.745 176.356 174.600 0.018 0.000 1.026 84 S CA 1.319 59.502 58.200 -0.029 0.000 0.981 84 S CB -0.810 62.425 63.200 0.058 0.000 0.818 84 S HN 0.227 nan 8.310 nan 0.000 0.472 85 V N 2.215 122.189 119.914 0.101 0.000 2.307 85 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 85 V C 2.597 178.731 176.094 0.066 0.000 1.045 85 V CA 1.730 64.100 62.300 0.118 0.000 1.024 85 V CB -0.829 31.066 31.823 0.120 0.000 0.651 85 V HN 0.453 nan 8.190 nan 0.000 0.449 86 L N 0.045 121.313 121.223 0.076 0.000 2.017 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 86 L C 2.765 179.707 176.870 0.120 0.000 1.073 86 L CA 1.671 56.597 54.840 0.144 0.000 0.745 86 L CB -0.869 41.250 42.059 0.100 0.000 0.894 86 L HN 0.364 nan 8.230 nan 0.000 0.432 87 A N 0.382 123.205 122.820 0.005 0.000 1.883 87 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 87 A C 2.003 179.552 177.584 -0.058 0.000 1.186 87 A CA 2.404 54.418 52.037 -0.038 0.000 0.624 87 A CB -0.740 18.184 19.000 -0.126 0.000 0.822 87 A HN 0.471 nan 8.150 nan 0.000 0.444 88 N N -0.692 117.924 118.700 -0.139 0.000 2.135 88 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 88 N C 1.772 177.223 175.510 -0.098 0.000 1.027 88 N CA 1.457 54.390 53.050 -0.196 0.000 0.849 88 N CB -0.212 38.007 38.487 -0.448 0.000 1.002 88 N HN 0.584 nan 8.380 nan 0.000 0.425 89 K N 0.345 120.693 120.400 -0.087 0.000 2.074 89 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 89 K C 0.490 176.905 176.600 -0.309 0.000 1.048 89 K CA 1.533 57.700 56.287 -0.200 0.000 0.926 89 K CB -0.083 32.252 32.500 -0.275 0.000 0.713 89 K HN 0.427 nan 8.250 nan 0.000 0.444 90 H N 0.344 119.402 119.070 -0.021 0.000 2.505 90 H HA 0.231 4.787 4.556 -0.000 0.000 0.289 90 H C -0.549 174.766 175.328 -0.022 0.000 1.052 90 H CA -0.131 55.906 56.048 -0.019 0.000 1.156 90 H CB 0.237 29.988 29.762 -0.019 0.000 1.507 90 H HN 0.257 nan 8.280 nan 0.000 0.548 91 N N 0.534 119.256 118.700 0.037 0.000 2.707 91 N HA -0.161 4.578 4.740 -0.000 0.000 0.253 91 N C -0.739 174.796 175.510 0.042 0.000 0.998 91 N CA 0.500 53.560 53.050 0.017 0.000 0.751 91 N CB -1.284 37.208 38.487 0.008 0.000 0.920 91 N HN 0.153 nan 8.380 nan 0.000 0.539 92 V N 1.214 121.164 119.914 0.059 0.000 2.341 92 V HA -0.011 4.109 4.120 -0.000 0.000 0.248 92 V C 1.172 177.358 176.094 0.153 0.000 1.107 92 V CA -0.210 62.135 62.300 0.075 0.000 1.069 92 V CB -0.113 31.738 31.823 0.047 0.000 1.177 92 V HN 0.274 nan 8.190 nan 0.000 0.492 93 E N 4.955 125.223 120.200 0.114 0.000 2.392 93 E HA 0.593 4.942 4.350 -0.000 0.000 0.256 93 E C -0.552 176.178 176.600 0.217 0.000 1.145 93 E CA -0.526 55.937 56.400 0.104 0.000 0.929 93 E CB 0.937 30.616 29.700 -0.036 0.000 0.998 93 E HN 0.488 nan 8.360 nan 0.000 0.442 94 F N -2.546 117.377 119.950 -0.045 0.000 2.662 94 F HA 0.401 4.928 4.527 -0.000 0.000 0.312 94 F C -0.976 174.811 175.800 -0.022 0.000 1.113 94 F CA -1.500 56.480 58.000 -0.035 0.000 0.951 94 F CB 1.020 39.995 39.000 -0.041 0.000 1.344 94 F HN 0.175 nan 8.300 nan 0.000 0.462 95 Q N 1.541 121.398 119.800 0.095 0.000 2.235 95 Q HA 0.581 4.921 4.340 -0.000 0.000 0.250 95 Q C -0.280 175.772 176.000 0.087 0.000 0.909 95 Q CA -0.143 55.672 55.803 0.020 0.000 0.910 95 Q CB 2.031 30.799 28.738 0.049 0.000 1.223 95 Q HN 0.982 nan 8.270 nan 0.000 0.432 96 T N -2.733 111.827 114.554 0.010 0.000 2.838 96 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 96 T C 0.639 175.352 174.700 0.021 0.000 1.113 96 T CA -0.886 61.244 62.100 0.049 0.000 1.008 96 T CB 1.123 70.003 68.868 0.020 0.000 1.259 96 T HN 0.606 nan 8.240 nan 0.000 0.520 97 K N -0.227 120.192 120.400 0.031 0.000 2.439 97 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 97 K C 0.686 177.288 176.600 0.002 0.000 1.041 97 K CA 1.085 57.382 56.287 0.017 0.000 0.970 97 K CB -0.147 32.366 32.500 0.021 0.000 0.773 97 K HN 0.578 nan 8.250 nan 0.000 0.479 98 E N 0.780 120.976 120.200 -0.006 0.000 2.465 98 E HA 0.215 4.564 4.350 -0.000 0.000 0.195 98 E C 0.207 176.783 176.600 -0.041 0.000 1.028 98 E CA 0.272 56.662 56.400 -0.018 0.000 0.899 98 E CB 1.154 30.846 29.700 -0.014 0.000 1.032 98 E HN 0.528 nan 8.360 nan 0.000 0.468 99 G N -0.425 108.346 108.800 -0.048 0.000 2.566 99 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.599 99 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.599 99 G C -0.511 174.313 174.900 -0.126 0.000 1.292 99 G CA -0.722 44.337 45.100 -0.069 0.000 0.922 99 G HN 0.059 nan 8.290 nan 0.000 0.514 100 V N 1.072 120.905 119.914 -0.136 0.000 2.637 100 V HA 0.445 4.565 4.120 -0.000 0.000 0.296 100 V C 0.767 176.677 176.094 -0.306 0.000 1.046 100 V CA 0.494 62.668 62.300 -0.211 0.000 1.066 100 V CB 1.033 32.771 31.823 -0.143 0.000 0.968 100 V HN 0.725 nan 8.190 nan 0.000 0.483 101 K N 3.339 123.400 120.400 -0.565 0.000 2.375 101 K HA 0.531 4.850 4.320 -0.000 0.000 0.249 101 K C -1.025 175.233 176.600 -0.569 0.000 0.942 101 K CA -0.961 54.956 56.287 -0.616 0.000 0.806 101 K CB 2.029 34.038 32.500 -0.820 0.000 1.227 101 K HN 0.524 nan 8.250 nan 0.000 0.430 102 Q N 2.426 122.049 119.800 -0.294 0.000 2.241 102 Q HA 0.341 4.681 4.340 -0.000 0.000 0.254 102 Q C -2.225 173.723 176.000 -0.087 0.000 0.917 102 Q CA -2.047 53.669 55.803 -0.146 0.000 0.919 102 Q CB 1.097 29.765 28.738 -0.115 0.000 1.237 102 Q HN 0.436 nan 8.270 nan 0.000 0.434 103 P HA 0.102 nan 4.420 nan 0.000 0.272 103 P C -0.725 176.413 177.300 -0.269 0.000 1.230 103 P CA -0.108 62.961 63.100 -0.053 0.000 0.788 103 P CB 0.738 32.398 31.700 -0.067 0.000 0.949 104 N N -0.775 117.677 118.700 -0.415 0.000 3.308 104 N HA 0.216 4.956 4.740 -0.000 0.000 0.276 104 N C -1.507 173.691 175.510 -0.520 0.000 1.533 104 N CA -0.681 52.064 53.050 -0.507 0.000 0.878 104 N CB 0.056 38.094 38.487 -0.747 0.000 1.566 104 N HN 0.178 nan 8.380 nan 0.000 0.546 105 Y N -0.328 119.932 120.300 -0.067 0.000 2.736 105 Y HA 0.476 5.026 4.550 -0.000 0.000 0.293 105 Y C -0.422 175.591 175.900 0.189 0.000 1.062 105 Y CA -1.054 57.062 58.100 0.028 0.000 1.247 105 Y CB -0.159 38.308 38.460 0.012 0.000 1.200 105 Y HN 0.326 nan 8.280 nan 0.000 0.552 106 F N 0.606 120.618 119.950 0.104 0.000 2.629 106 F HA 0.204 4.731 4.527 -0.000 0.000 0.369 106 F C 1.549 177.399 175.800 0.084 0.000 1.125 106 F CA 1.006 59.052 58.000 0.076 0.000 1.330 106 F CB 0.614 39.644 39.000 0.050 0.000 1.071 106 F HN 0.496 nan 8.300 nan 0.000 0.595 107 G N 1.632 110.575 108.800 0.238 0.000 2.194 107 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 107 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 107 G C 0.003 174.992 174.900 0.148 0.000 0.987 107 G CA 0.049 45.249 45.100 0.166 0.000 0.635 107 G HN 0.776 nan 8.290 nan 0.000 0.520 108 S N 0.120 115.906 115.700 0.143 0.000 2.442 108 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 108 S C 1.443 176.047 174.600 0.006 0.000 1.131 108 S CA 0.366 58.612 58.200 0.078 0.000 1.092 108 S CB 1.048 64.279 63.200 0.051 0.000 0.998 108 S HN 0.465 nan 8.310 nan 0.000 0.478 109 M N 4.538 124.107 119.600 -0.051 0.000 2.156 109 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 109 M C 2.016 178.047 176.300 -0.449 0.000 1.067 109 M CA 2.268 57.415 55.300 -0.256 0.000 1.131 109 M CB -0.766 31.605 32.600 -0.381 0.000 1.368 109 M HN 0.864 nan 8.290 nan 0.000 0.416 110 T N -1.765 112.560 114.554 -0.381 0.000 2.915 110 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 110 T C 1.656 176.346 174.700 -0.017 0.000 1.071 110 T CA 0.874 62.843 62.100 -0.218 0.000 1.132 110 T CB -0.156 68.671 68.868 -0.069 0.000 0.878 110 T HN 0.417 nan 8.240 nan 0.000 0.479 111 Q N -0.257 119.513 119.800 -0.049 0.000 2.349 111 Q HA 0.283 4.623 4.340 -0.000 0.000 0.209 111 Q C 1.955 178.005 176.000 0.083 0.000 0.920 111 Q CA 0.637 56.448 55.803 0.014 0.000 0.901 111 Q CB -0.095 28.637 28.738 -0.011 0.000 1.021 111 Q HN 0.621 nan 8.270 nan 0.000 0.519 112 C N 0.839 120.179 119.300 0.068 0.000 3.243 112 C HA 0.335 4.795 4.460 -0.000 0.000 0.286 112 C C 1.220 176.218 174.990 0.014 0.000 1.373 112 C CA -0.476 58.587 59.018 0.075 0.000 1.749 112 C CB -0.306 27.509 27.740 0.125 0.000 2.313 112 C HN 0.348 nan 8.230 nan 0.000 0.644 113 S N 0.945 116.645 115.700 -0.000 0.000 2.745 113 S HA 0.795 5.265 4.470 -0.000 0.000 0.292 113 S C -0.199 174.462 174.600 0.102 0.000 1.133 113 S CA -0.041 58.162 58.200 0.004 0.000 0.998 113 S CB 1.434 64.596 63.200 -0.064 0.000 1.087 113 S HN 0.473 nan 8.310 nan 0.000 0.551 114 T N -1.039 113.592 114.554 0.128 0.000 2.907 114 T HA 0.749 5.099 4.350 -0.000 0.000 0.290 114 T C -0.767 174.106 174.700 0.289 0.000 1.066 114 T CA -0.959 61.265 62.100 0.207 0.000 1.012 114 T CB 0.804 69.789 68.868 0.196 0.000 1.184 114 T HN 0.645 nan 8.240 nan 0.000 0.522 115 L N 0.577 121.949 121.223 0.250 0.000 2.401 115 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 115 L C -0.210 176.606 176.870 -0.090 0.000 0.991 115 L CA -1.184 53.729 54.840 0.122 0.000 0.818 115 L CB 2.510 44.571 42.059 0.003 0.000 1.321 115 L HN 0.729 nan 8.230 nan 0.000 0.413 116 K N 2.377 122.550 120.400 -0.379 0.000 2.349 116 K HA 0.272 4.591 4.320 -0.000 0.000 0.289 116 K C 0.481 176.881 176.600 -0.333 0.000 1.064 116 K CA -0.222 55.635 56.287 -0.717 0.000 0.947 116 K CB 0.746 32.777 32.500 -0.783 0.000 1.007 116 K HN 0.643 nan 8.250 nan 0.000 0.478 117 L N 3.051 124.119 121.223 -0.258 0.000 2.249 117 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 117 L C 1.243 178.036 176.870 -0.128 0.000 1.090 117 L CA 0.788 55.538 54.840 -0.149 0.000 0.802 117 L CB 0.054 42.054 42.059 -0.099 0.000 0.947 117 L HN 1.021 nan 8.230 nan 0.000 0.453 118 G N -0.002 108.708 108.800 -0.150 0.000 2.564 118 G HA2 0.208 4.168 3.960 -0.000 0.000 0.139 118 G HA3 0.208 4.168 3.960 -0.000 0.000 0.139 118 G C -1.608 173.238 174.900 -0.090 0.000 1.147 118 G CA -0.143 44.894 45.100 -0.105 0.000 1.031 118 G HN 0.036 nan 8.290 nan 0.000 0.482 119 I N -0.751 119.790 120.570 -0.048 0.000 2.934 119 I HA 0.785 4.954 4.170 -0.000 0.000 0.306 119 I C -0.415 175.696 176.117 -0.011 0.000 1.110 119 I CA -1.043 60.243 61.300 -0.024 0.000 1.019 119 I CB 2.454 40.446 38.000 -0.013 0.000 1.227 119 I HN 0.664 nan 8.210 nan 0.000 0.434 120 D N 4.013 124.414 120.400 0.001 0.000 2.390 120 D HA 0.410 5.050 4.640 -0.000 0.000 0.279 120 D C 1.316 177.620 176.300 0.008 0.000 1.193 120 D CA 0.194 54.197 54.000 0.005 0.000 1.112 120 D CB -0.127 40.678 40.800 0.010 0.000 1.182 120 D HN 0.612 nan 8.370 nan 0.000 0.569 121 A N -0.722 122.104 122.820 0.010 0.000 1.929 121 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 121 A C 1.834 179.425 177.584 0.013 0.000 1.176 121 A CA 1.325 53.369 52.037 0.011 0.000 0.628 121 A CB -0.759 18.247 19.000 0.010 0.000 0.816 121 A HN 0.428 nan 8.150 nan 0.000 0.444 122 E N -1.132 119.077 120.200 0.014 0.000 2.502 122 E HA 0.289 4.638 4.350 -0.000 0.000 0.194 122 E C 1.171 177.782 176.600 0.018 0.000 1.062 122 E CA 0.712 57.121 56.400 0.016 0.000 0.867 122 E CB -0.137 29.573 29.700 0.017 0.000 0.888 122 E HN 0.746 nan 8.360 nan 0.000 0.510 123 G N 1.184 109.994 108.800 0.017 0.000 2.141 123 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 123 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 123 G C -0.206 174.706 174.900 0.020 0.000 0.982 123 G CA 0.166 45.277 45.100 0.018 0.000 0.662 123 G HN 0.439 nan 8.290 nan 0.000 0.527 124 N N 0.901 119.615 118.700 0.024 0.000 2.509 124 N HA 0.512 5.252 4.740 -0.000 0.000 0.287 124 N C -0.458 175.074 175.510 0.036 0.000 1.121 124 N CA -0.742 52.330 53.050 0.035 0.000 0.977 124 N CB 0.902 39.413 38.487 0.041 0.000 1.167 124 N HN 0.058 nan 8.380 nan 0.000 0.476 125 D N 0.125 120.560 120.400 0.058 0.000 2.449 125 D HA 0.106 4.746 4.640 -0.000 0.000 0.236 125 D C -0.404 175.939 176.300 0.071 0.000 1.149 125 D CA 0.133 54.155 54.000 0.036 0.000 0.878 125 D CB 0.683 41.549 40.800 0.110 0.000 1.198 125 D HN 0.246 nan 8.370 nan 0.000 0.446 126 V N 2.799 122.689 119.914 -0.040 0.000 2.407 126 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 126 V C -0.816 175.232 176.094 -0.076 0.000 1.018 126 V CA -0.771 61.539 62.300 0.016 0.000 0.842 126 V CB 0.657 32.474 31.823 -0.010 0.000 0.996 126 V HN 0.349 nan 8.190 nan 0.000 0.426 127 Y N 2.612 122.909 120.300 -0.005 0.000 2.387 127 Y HA 0.809 5.359 4.550 -0.000 0.000 0.336 127 Y C 0.461 176.359 175.900 -0.004 0.000 1.067 127 Y CA -0.459 57.638 58.100 -0.004 0.000 1.114 127 Y CB 2.064 40.524 38.460 0.000 0.000 1.208 127 Y HN 0.726 nan 8.280 nan 0.000 0.458 128 A N 3.565 126.461 122.820 0.126 0.000 2.423 128 A HA 0.807 5.126 4.320 -0.000 0.000 0.304 128 A C -2.999 174.637 177.584 0.085 0.000 1.104 128 A CA -2.330 49.751 52.037 0.073 0.000 0.757 128 A CB 1.280 20.287 19.000 0.011 0.000 1.313 128 A HN 0.476 nan 8.150 nan 0.000 0.423 129 P HA 0.095 nan 4.420 nan 0.000 0.266 129 P C 0.484 177.840 177.300 0.093 0.000 1.195 129 P CA 0.026 63.181 63.100 0.092 0.000 0.768 129 P CB 0.205 31.947 31.700 0.070 0.000 0.838 130 F N 4.344 124.282 119.950 -0.020 0.000 2.115 130 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 130 F C 1.454 177.199 175.800 -0.093 0.000 1.092 130 F CA 2.138 60.104 58.000 -0.056 0.000 1.245 130 F CB -0.347 38.621 39.000 -0.053 0.000 0.995 130 F HN 0.413 nan 8.300 nan 0.000 0.481 131 N N -0.900 117.872 118.700 0.119 0.000 2.313 131 N HA 0.004 4.744 4.740 -0.000 0.000 0.207 131 N C 0.882 176.368 175.510 -0.040 0.000 1.141 131 N CA 0.546 53.599 53.050 0.006 0.000 0.830 131 N CB -0.105 38.429 38.487 0.079 0.000 1.008 131 N HN 0.254 nan 8.380 nan 0.000 0.481 132 S N -0.652 115.016 115.700 -0.053 0.000 2.524 132 S HA 0.151 4.621 4.470 -0.000 0.000 0.215 132 S C 1.425 175.985 174.600 -0.066 0.000 0.986 132 S CA -0.362 57.815 58.200 -0.039 0.000 0.911 132 S CB 0.004 63.196 63.200 -0.014 0.000 0.805 132 S HN 0.076 nan 8.310 nan 0.000 0.501 133 L N 1.095 122.242 121.223 -0.128 0.000 2.034 133 L HA 0.411 4.751 4.340 -0.000 0.000 0.203 133 L C 0.719 177.544 176.870 -0.075 0.000 1.074 133 L CA 1.474 56.235 54.840 -0.130 0.000 0.748 133 L CB -0.414 41.508 42.059 -0.228 0.000 0.905 133 L HN 0.351 nan 8.230 nan 0.000 0.439 134 L N -0.492 120.679 121.223 -0.087 0.000 2.354 134 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 134 L C -2.297 174.631 176.870 0.097 0.000 1.008 134 L CA -2.031 52.843 54.840 0.056 0.000 0.819 134 L CB 1.733 43.899 42.059 0.178 0.000 1.339 134 L HN -0.103 nan 8.230 nan 0.000 0.420 135 P HA 0.083 nan 4.420 nan 0.000 0.262 135 P C -1.223 176.213 177.300 0.228 0.000 1.199 135 P CA 0.416 63.602 63.100 0.143 0.000 0.763 135 P CB 0.495 32.263 31.700 0.113 0.000 0.790 136 M N 2.595 122.284 119.600 0.148 0.000 2.591 136 M HA 0.330 4.810 4.480 -0.000 0.000 0.306 136 M C -0.095 176.278 176.300 0.122 0.000 1.190 136 M CA -1.350 54.056 55.300 0.176 0.000 0.889 136 M CB 2.779 35.430 32.600 0.085 0.000 1.728 136 M HN 0.021 nan 8.290 nan 0.000 0.458 137 V N 1.681 121.685 119.914 0.150 0.000 2.686 137 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 137 V C -0.005 176.118 176.094 0.048 0.000 1.055 137 V CA 0.167 62.544 62.300 0.129 0.000 1.050 137 V CB 1.646 33.599 31.823 0.217 0.000 0.984 137 V HN 0.914 nan 8.190 nan 0.000 0.482 138 S N 7.489 123.164 115.700 -0.042 0.000 2.537 138 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 138 S C -1.281 172.994 174.600 -0.541 0.000 1.272 138 S CA -1.181 56.890 58.200 -0.215 0.000 1.050 138 S CB 1.492 64.611 63.200 -0.135 0.000 0.961 138 S HN 0.786 nan 8.310 nan 0.000 0.496 139 P HA -0.075 nan 4.420 nan 0.000 0.222 139 P C 0.619 177.420 177.300 -0.832 0.000 1.147 139 P CA 0.873 62.960 63.100 -1.689 0.000 0.790 139 P CB -0.030 30.870 31.700 -1.333 0.000 0.780 140 N N 0.227 118.707 118.700 -0.366 0.000 2.453 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 140 N C 0.871 176.322 175.510 -0.098 0.000 1.041 140 N CA 1.016 53.994 53.050 -0.121 0.000 0.900 140 N CB -0.474 37.982 38.487 -0.052 0.000 0.961 140 N HN 0.239 nan 8.380 nan 0.000 0.443 141 D N -0.586 119.750 120.400 -0.107 0.000 2.388 141 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 141 D C -0.129 176.309 176.300 0.231 0.000 1.133 141 D CA -0.111 53.915 54.000 0.042 0.000 0.831 141 D CB 0.083 40.912 40.800 0.049 0.000 0.962 141 D HN 0.199 nan 8.370 nan 0.000 0.502 142 F N 1.013 120.971 119.950 0.014 0.000 2.412 142 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 142 F C 0.710 176.542 175.800 0.053 0.000 1.102 142 F CA -0.623 57.395 58.000 0.030 0.000 1.196 142 F CB 1.472 40.483 39.000 0.018 0.000 1.144 142 F HN -0.359 nan 8.300 nan 0.000 0.541 143 V N 5.163 125.233 119.914 0.260 0.000 2.313 143 V HA 0.220 4.339 4.120 -0.000 0.000 0.278 143 V C -0.212 176.064 176.094 0.303 0.000 1.017 143 V CA -0.600 61.833 62.300 0.221 0.000 0.823 143 V CB 1.234 33.133 31.823 0.126 0.000 1.010 143 V HN 0.421 nan 8.190 nan 0.000 0.443 144 V N 4.080 124.111 119.914 0.195 0.000 2.472 144 V HA 0.754 4.874 4.120 -0.000 0.000 0.290 144 V C 0.267 176.319 176.094 -0.071 0.000 1.037 144 V CA 0.131 62.461 62.300 0.051 0.000 0.908 144 V CB 1.609 33.454 31.823 0.037 0.000 0.985 144 V HN 0.871 nan 8.190 nan 0.000 0.454 145 S N 2.033 117.513 115.700 -0.366 0.000 2.973 145 S HA 0.990 5.460 4.470 -0.000 0.000 0.317 145 S C -0.258 173.968 174.600 -0.623 0.000 1.196 145 S CA 0.259 58.153 58.200 -0.509 0.000 0.894 145 S CB 1.723 64.460 63.200 -0.773 0.000 1.292 145 S HN 1.648 nan 8.310 nan 0.000 0.614 146 G N -0.332 107.999 108.800 -0.781 0.000 2.352 146 G HA2 0.239 4.199 3.960 -0.000 0.000 0.283 146 G HA3 0.239 4.199 3.960 -0.000 0.000 0.283 146 G C -2.171 172.263 174.900 -0.777 0.000 1.308 146 G CA -0.601 43.980 45.100 -0.866 0.000 0.892 146 G HN 0.573 nan 8.290 nan 0.000 0.504 147 W N 0.067 121.267 121.300 -0.166 0.000 2.799 147 W HA 0.736 5.396 4.660 -0.000 0.000 0.349 147 W C -0.991 175.421 176.519 -0.179 0.000 1.100 147 W CA -0.368 56.908 57.345 -0.114 0.000 1.174 147 W CB 2.397 31.852 29.460 -0.008 0.000 1.427 147 W HN 0.586 nan 8.180 nan 0.000 0.547 148 D N 1.115 121.572 120.400 0.095 0.000 2.836 148 D HA 0.143 4.783 4.640 -0.000 0.000 0.215 148 D C 0.700 176.992 176.300 -0.013 0.000 1.255 148 D CA -0.388 53.597 54.000 -0.025 0.000 0.822 148 D CB 2.251 43.008 40.800 -0.072 0.000 1.656 148 D HN 0.398 nan 8.370 nan 0.000 0.511 149 I N 0.073 120.605 120.570 -0.064 0.000 2.916 149 I HA 0.061 4.231 4.170 -0.000 0.000 0.267 149 I C 0.669 176.726 176.117 -0.100 0.000 1.263 149 I CA 0.478 61.723 61.300 -0.092 0.000 1.471 149 I CB -0.104 37.766 38.000 -0.218 0.000 1.089 149 I HN 0.027 nan 8.210 nan 0.000 0.468 150 N N 2.602 121.250 118.700 -0.085 0.000 2.362 150 N HA 0.118 4.858 4.740 -0.000 0.000 0.298 150 N C 0.144 175.626 175.510 -0.047 0.000 1.048 150 N CA -0.398 52.610 53.050 -0.070 0.000 0.858 150 N CB 1.295 39.736 38.487 -0.075 0.000 1.218 150 N HN 0.415 nan 8.380 nan 0.000 0.488 151 N N 1.728 120.408 118.700 -0.033 0.000 2.398 151 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 151 N C 0.347 175.843 175.510 -0.023 0.000 1.122 151 N CA -0.524 52.512 53.050 -0.023 0.000 0.866 151 N CB 0.326 38.806 38.487 -0.012 0.000 0.970 151 N HN 0.347 nan 8.380 nan 0.000 0.462 152 A N 2.001 124.803 122.820 -0.029 0.000 2.565 152 A HA 0.015 4.334 4.320 -0.000 0.000 0.237 152 A C 0.065 177.635 177.584 -0.024 0.000 1.053 152 A CA -0.145 51.876 52.037 -0.026 0.000 0.755 152 A CB -0.024 18.953 19.000 -0.039 0.000 0.980 152 A HN 0.622 nan 8.150 nan 0.000 0.506 153 D N 1.384 121.781 120.400 -0.004 0.000 2.371 153 D HA 0.116 4.756 4.640 -0.000 0.000 0.242 153 D C 0.943 177.243 176.300 0.001 0.000 1.218 153 D CA -0.702 53.300 54.000 0.005 0.000 0.945 153 D CB 0.315 41.136 40.800 0.034 0.000 1.137 153 D HN 0.213 nan 8.370 nan 0.000 0.464 154 L N -0.344 120.882 121.223 0.005 0.000 2.353 154 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 154 L C 1.776 178.657 176.870 0.018 0.000 1.133 154 L CA 1.253 56.090 54.840 -0.005 0.000 0.798 154 L CB -0.923 41.131 42.059 -0.008 0.000 0.922 154 L HN 0.572 nan 8.230 nan 0.000 0.445 155 Y N 1.447 121.714 120.300 -0.054 0.000 2.153 155 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 155 Y C 2.436 178.306 175.900 -0.050 0.000 1.127 155 Y CA 1.514 59.578 58.100 -0.059 0.000 1.131 155 Y CB -0.135 38.289 38.460 -0.059 0.000 0.995 155 Y HN 0.194 nan 8.280 nan 0.000 0.505 156 E N 0.294 120.376 120.200 -0.196 0.000 2.110 156 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 156 E C 2.334 178.809 176.600 -0.210 0.000 0.988 156 E CA 1.031 57.281 56.400 -0.251 0.000 0.804 156 E CB -0.321 29.332 29.700 -0.079 0.000 0.745 156 E HN 0.572 nan 8.360 nan 0.000 0.458 157 A N 1.197 123.933 122.820 -0.139 0.000 1.902 157 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 157 A C 2.182 179.687 177.584 -0.132 0.000 1.181 157 A CA 1.375 53.346 52.037 -0.111 0.000 0.623 157 A CB -0.440 18.511 19.000 -0.081 0.000 0.818 157 A HN 0.140 nan 8.150 nan 0.000 0.443 158 M N -1.059 118.443 119.600 -0.165 0.000 2.080 158 M HA -0.258 4.222 4.480 -0.000 0.000 0.260 158 M C 2.514 178.706 176.300 -0.180 0.000 1.068 158 M CA 1.904 57.108 55.300 -0.160 0.000 1.109 158 M CB -0.554 31.947 32.600 -0.165 0.000 1.342 158 M HN 0.518 nan 8.290 nan 0.000 0.405 159 Q N -0.415 119.214 119.800 -0.285 0.000 2.061 159 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 159 Q C 2.116 178.040 176.000 -0.127 0.000 0.984 159 Q CA 1.707 57.374 55.803 -0.227 0.000 0.846 159 Q CB -0.306 28.240 28.738 -0.319 0.000 0.902 159 Q HN 0.451 nan 8.270 nan 0.000 0.421 160 R N -0.000 120.425 120.500 -0.124 0.000 2.092 160 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 160 R C 2.047 178.313 176.300 -0.056 0.000 1.119 160 R CA 1.538 57.591 56.100 -0.078 0.000 0.970 160 R CB 0.024 30.279 30.300 -0.074 0.000 0.864 160 R HN 0.067 nan 8.270 nan 0.000 0.440 161 S N 0.716 116.379 115.700 -0.062 0.000 2.428 161 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 161 S C 0.203 174.786 174.600 -0.028 0.000 1.014 161 S CA 0.843 59.019 58.200 -0.040 0.000 0.957 161 S CB 0.073 63.245 63.200 -0.046 0.000 0.784 161 S HN 0.423 nan 8.310 nan 0.000 0.499 162 Q N -0.666 119.113 119.800 -0.035 0.000 2.481 162 Q HA -0.168 4.172 4.340 -0.000 0.000 0.272 162 Q C 0.594 176.588 176.000 -0.009 0.000 1.157 162 Q CA 0.465 56.258 55.803 -0.016 0.000 0.935 162 Q CB -2.142 26.590 28.738 -0.009 0.000 1.338 162 Q HN 0.412 nan 8.270 nan 0.000 0.494 163 V N -0.845 119.057 119.914 -0.021 0.000 2.575 163 V HA 0.036 4.156 4.120 -0.000 0.000 0.242 163 V C 1.133 177.213 176.094 -0.022 0.000 1.045 163 V CA 1.143 63.433 62.300 -0.016 0.000 1.065 163 V CB 0.115 31.926 31.823 -0.020 0.000 0.717 163 V HN 0.278 nan 8.190 nan 0.000 0.467 164 L N 0.325 121.519 121.223 -0.048 0.000 2.357 164 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 164 L C 0.368 177.209 176.870 -0.049 0.000 1.080 164 L CA -0.631 54.160 54.840 -0.081 0.000 0.803 164 L CB 0.535 42.506 42.059 -0.146 0.000 1.174 164 L HN 0.124 nan 8.230 nan 0.000 0.443 165 E N 0.891 121.063 120.200 -0.047 0.000 2.608 165 E HA -0.185 4.165 4.350 -0.000 0.000 0.259 165 E C 0.424 177.051 176.600 0.044 0.000 0.951 165 E CA 0.548 56.978 56.400 0.049 0.000 0.945 165 E CB 0.425 30.208 29.700 0.138 0.000 0.916 165 E HN 0.470 nan 8.360 nan 0.000 0.477 166 Y N 3.950 124.258 120.300 0.013 0.000 2.102 166 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 166 Y C 1.895 177.816 175.900 0.035 0.000 1.178 166 Y CA 2.669 60.779 58.100 0.017 0.000 1.146 166 Y CB -0.047 38.428 38.460 0.024 0.000 0.968 166 Y HN 0.658 nan 8.280 nan 0.000 0.504 167 D N -0.592 119.854 120.400 0.077 0.000 2.218 167 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 167 D C 2.006 178.279 176.300 -0.046 0.000 0.976 167 D CA 1.064 55.077 54.000 0.021 0.000 0.853 167 D CB -0.273 40.625 40.800 0.164 0.000 0.939 167 D HN 0.381 nan 8.370 nan 0.000 0.481 168 L N 0.335 121.503 121.223 -0.093 0.000 2.109 168 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 168 L C 1.971 178.719 176.870 -0.203 0.000 1.086 168 L CA 1.533 56.224 54.840 -0.248 0.000 0.760 168 L CB -0.517 41.139 42.059 -0.672 0.000 0.910 168 L HN 0.077 nan 8.230 nan 0.000 0.437 169 Q N -1.059 118.624 119.800 -0.195 0.000 2.124 169 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 169 Q C 2.078 178.043 176.000 -0.059 0.000 0.977 169 Q CA 1.369 57.102 55.803 -0.115 0.000 0.850 169 Q CB -0.173 28.480 28.738 -0.142 0.000 0.901 169 Q HN 0.555 nan 8.270 nan 0.000 0.429 170 Q N 0.536 120.212 119.800 -0.207 0.000 2.119 170 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 170 Q C 1.903 177.819 176.000 -0.141 0.000 0.972 170 Q CA 1.217 56.904 55.803 -0.193 0.000 0.847 170 Q CB -0.144 28.432 28.738 -0.271 0.000 0.903 170 Q HN 0.360 nan 8.270 nan 0.000 0.433 171 R N 0.035 120.471 120.500 -0.107 0.000 2.189 171 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 171 R C 1.837 178.080 176.300 -0.095 0.000 1.074 171 R CA 0.568 56.620 56.100 -0.080 0.000 0.991 171 R CB 0.003 30.282 30.300 -0.035 0.000 0.883 171 R HN 0.184 nan 8.270 nan 0.000 0.457 172 L N 0.193 121.358 121.223 -0.095 0.000 2.640 172 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 172 L C 2.135 178.951 176.870 -0.089 0.000 1.123 172 L CA 0.027 54.818 54.840 -0.082 0.000 0.900 172 L CB -0.023 41.999 42.059 -0.063 0.000 1.146 172 L HN 0.055 nan 8.230 nan 0.000 0.484 173 K N 1.568 121.868 120.400 -0.168 0.000 2.001 173 K HA -0.250 4.069 4.320 -0.000 0.000 0.214 173 K C 2.174 178.572 176.600 -0.336 0.000 1.050 173 K CA 1.862 57.893 56.287 -0.427 0.000 0.934 173 K CB -0.121 31.965 32.500 -0.690 0.000 0.718 173 K HN 0.264 nan 8.250 nan 0.000 0.443 174 A N 1.231 123.903 122.820 -0.248 0.000 1.927 174 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 174 A C 1.972 179.477 177.584 -0.131 0.000 1.185 174 A CA 2.128 54.057 52.037 -0.180 0.000 0.639 174 A CB -0.434 18.478 19.000 -0.146 0.000 0.820 174 A HN 0.404 nan 8.150 nan 0.000 0.451 175 K N -1.318 119.013 120.400 -0.114 0.000 2.067 175 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 175 K C 2.087 178.661 176.600 -0.043 0.000 1.048 175 K CA 1.146 57.385 56.287 -0.079 0.000 0.954 175 K CB -0.234 32.214 32.500 -0.087 0.000 0.737 175 K HN 0.381 nan 8.250 nan 0.000 0.444 176 M N 1.016 120.602 119.600 -0.023 0.000 2.279 176 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 176 M C 2.009 178.336 176.300 0.045 0.000 1.062 176 M CA 1.385 56.702 55.300 0.027 0.000 1.099 176 M CB -0.837 31.814 32.600 0.086 0.000 1.394 176 M HN -0.011 nan 8.290 nan 0.000 0.426 177 S N 1.075 116.783 115.700 0.013 0.000 2.399 177 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 177 S C 1.936 176.535 174.600 -0.001 0.000 1.022 177 S CA 0.871 59.081 58.200 0.016 0.000 0.983 177 S CB -0.283 62.871 63.200 -0.076 0.000 0.803 177 S HN 0.471 nan 8.310 nan 0.000 0.480 178 L N 1.363 122.574 121.223 -0.018 0.000 2.478 178 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 178 L C -0.021 176.843 176.870 -0.010 0.000 1.140 178 L CA 0.190 55.020 54.840 -0.017 0.000 0.842 178 L CB -0.266 41.779 42.059 -0.024 0.000 0.953 178 L HN 0.101 nan 8.230 nan 0.000 0.452 179 V N 1.093 121.003 119.914 -0.007 0.000 2.385 179 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 179 V C -0.030 176.049 176.094 -0.024 0.000 1.043 179 V CA -0.473 61.817 62.300 -0.016 0.000 0.906 179 V CB 1.168 32.982 31.823 -0.016 0.000 0.995 179 V HN 0.091 nan 8.190 nan 0.000 0.467 180 K N 8.614 128.992 120.400 -0.038 0.000 2.426 180 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 180 K C -2.775 173.780 176.600 -0.074 0.000 0.936 180 K CA -2.029 54.233 56.287 -0.042 0.000 0.801 180 K CB 2.047 34.531 32.500 -0.027 0.000 1.139 180 K HN 0.370 nan 8.250 nan 0.000 0.424 181 P HA 0.140 nan 4.420 nan 0.000 0.275 181 P C -0.404 176.845 177.300 -0.085 0.000 1.228 181 P CA -0.329 62.704 63.100 -0.112 0.000 0.786 181 P CB 0.699 32.346 31.700 -0.089 0.000 0.927 182 L N 4.006 125.145 121.223 -0.139 0.000 2.452 182 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 182 L C -1.897 175.036 176.870 0.105 0.000 1.188 182 L CA -1.966 52.843 54.840 -0.051 0.000 0.821 182 L CB -0.366 41.593 42.059 -0.167 0.000 1.102 182 L HN 0.231 nan 8.230 nan 0.000 0.470 183 P HA 0.063 nan 4.420 nan 0.000 0.269 183 P C -0.685 176.766 177.300 0.251 0.000 1.215 183 P CA -0.003 63.179 63.100 0.136 0.000 0.780 183 P CB 1.048 32.803 31.700 0.093 0.000 0.898 184 S N 1.056 116.865 115.700 0.182 0.000 2.841 184 S HA 0.601 5.071 4.470 -0.000 0.000 0.318 184 S C -0.761 173.872 174.600 0.056 0.000 1.127 184 S CA -0.907 57.415 58.200 0.204 0.000 0.883 184 S CB 0.505 63.849 63.200 0.240 0.000 1.271 184 S HN 0.208 nan 8.310 nan 0.000 0.567 185 I N 2.871 123.452 120.570 0.019 0.000 2.312 185 I HA 0.280 4.449 4.170 -0.000 0.000 0.291 185 I C -1.292 174.768 176.117 -0.095 0.000 1.031 185 I CA -0.386 60.791 61.300 -0.205 0.000 1.293 185 I CB 0.738 38.462 38.000 -0.460 0.000 1.403 185 I HN 0.534 nan 8.210 nan 0.000 0.484 186 Y N 8.388 128.575 120.300 -0.188 0.000 2.388 186 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 186 Y C -1.406 174.598 175.900 0.173 0.000 0.963 186 Y CA -1.232 56.852 58.100 -0.028 0.000 1.240 186 Y CB 0.566 39.048 38.460 0.038 0.000 1.118 186 Y HN 0.313 nan 8.280 nan 0.000 0.484 187 Y N 9.110 129.348 120.300 -0.104 0.000 2.854 187 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 187 Y C -1.587 174.225 175.900 -0.147 0.000 1.037 187 Y CA -3.547 54.515 58.100 -0.062 0.000 1.263 187 Y CB 0.256 38.863 38.460 0.246 0.000 1.120 187 Y HN 0.493 nan 8.280 nan 0.000 0.532 188 P HA -0.324 nan 4.420 nan 0.000 0.225 188 P C 0.923 178.210 177.300 -0.022 0.000 1.154 188 P CA 2.354 65.211 63.100 -0.405 0.000 0.933 188 P CB 0.282 31.788 31.700 -0.324 0.000 0.790 189 D N -1.364 119.010 120.400 -0.043 0.000 2.389 189 D HA -0.160 4.480 4.640 -0.000 0.000 0.221 189 D C 1.590 177.753 176.300 -0.228 0.000 0.974 189 D CA 0.809 54.718 54.000 -0.151 0.000 0.923 189 D CB -1.039 39.598 40.800 -0.271 0.000 0.892 189 D HN 0.280 nan 8.370 nan 0.000 0.518 190 F N 0.590 120.586 119.950 0.077 0.000 2.656 190 F HA 0.269 4.796 4.527 -0.000 0.000 0.291 190 F C 1.478 177.349 175.800 0.119 0.000 1.122 190 F CA -0.133 57.930 58.000 0.105 0.000 1.427 190 F CB 0.246 39.329 39.000 0.138 0.000 1.125 190 F HN -0.161 nan 8.300 nan 0.000 0.583 191 I N -0.813 119.933 120.570 0.293 0.000 3.062 191 I HA 0.547 4.717 4.170 -0.000 0.000 0.316 191 I C 0.446 176.635 176.117 0.120 0.000 1.041 191 I CA -1.777 59.658 61.300 0.225 0.000 1.069 191 I CB 0.561 38.718 38.000 0.262 0.000 1.300 191 I HN -0.237 nan 8.210 nan 0.000 0.518 192 A N 1.661 124.517 122.820 0.060 0.000 2.540 192 A HA 0.395 4.715 4.320 -0.000 0.000 0.239 192 A C 1.357 178.928 177.584 -0.022 0.000 1.061 192 A CA 0.409 52.432 52.037 -0.022 0.000 0.758 192 A CB -0.065 18.869 19.000 -0.111 0.000 0.991 192 A HN 1.041 nan 8.150 nan 0.000 0.502 193 A N 3.769 126.569 122.820 -0.034 0.000 2.018 193 A HA -0.301 4.019 4.320 -0.000 0.000 0.250 193 A C 1.042 178.627 177.584 0.002 0.000 2.130 193 A CA 2.314 54.342 52.037 -0.015 0.000 0.912 193 A CB -1.953 17.024 19.000 -0.038 0.000 0.799 193 A HN 1.154 nan 8.150 nan 0.000 0.504 194 N N -0.205 118.463 118.700 -0.053 0.000 2.347 194 N HA 0.240 4.980 4.740 -0.000 0.000 0.278 194 N C 0.203 175.721 175.510 0.014 0.000 1.367 194 N CA 1.022 54.060 53.050 -0.019 0.000 0.898 194 N CB 0.490 38.938 38.487 -0.065 0.000 1.203 194 N HN 0.613 nan 8.380 nan 0.000 0.491 195 Q N 0.534 120.371 119.800 0.061 0.000 1.654 195 Q HA 0.017 4.357 4.340 -0.000 0.000 0.164 195 Q C 0.188 176.193 176.000 0.008 0.000 0.649 195 Q CA 0.013 55.840 55.803 0.040 0.000 0.708 195 Q CB -0.112 28.692 28.738 0.110 0.000 1.177 195 Q HN 0.497 nan 8.270 nan 0.000 0.367 196 D N 0.976 121.460 120.400 0.140 0.000 2.315 196 D HA -0.170 4.470 4.640 -0.000 0.000 0.211 196 D C 0.964 177.293 176.300 0.047 0.000 0.977 196 D CA 0.981 55.078 54.000 0.162 0.000 0.894 196 D CB 0.445 41.358 40.800 0.188 0.000 0.910 196 D HN 0.342 nan 8.370 nan 0.000 0.490 197 E N 0.237 120.449 120.200 0.020 0.000 2.102 197 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 197 E C 2.106 178.687 176.600 -0.031 0.000 0.971 197 E CA 0.169 56.573 56.400 0.007 0.000 0.821 197 E CB -0.017 29.698 29.700 0.025 0.000 0.777 197 E HN 0.231 nan 8.360 nan 0.000 0.460 198 R N 0.877 121.339 120.500 -0.062 0.000 2.115 198 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 198 R C 0.616 176.826 176.300 -0.150 0.000 1.100 198 R CA 0.739 56.786 56.100 -0.089 0.000 0.980 198 R CB 0.002 30.251 30.300 -0.085 0.000 0.875 198 R HN -0.036 nan 8.270 nan 0.000 0.445 199 A N 2.253 124.916 122.820 -0.262 0.000 2.476 199 A HA 0.045 4.365 4.320 -0.000 0.000 0.275 199 A C -0.150 177.354 177.584 -0.134 0.000 1.133 199 A CA 0.075 51.904 52.037 -0.348 0.000 0.797 199 A CB -0.133 18.360 19.000 -0.845 0.000 1.081 199 A HN 0.692 nan 8.150 nan 0.000 0.510 200 N N 1.331 119.982 118.700 -0.081 0.000 2.162 200 N HA 0.011 4.751 4.740 -0.000 0.000 0.232 200 N C -0.813 174.692 175.510 -0.008 0.000 1.361 200 N CA -0.209 52.827 53.050 -0.024 0.000 0.786 200 N CB -0.059 38.415 38.487 -0.021 0.000 1.290 200 N HN 0.445 nan 8.380 nan 0.000 0.505 201 N N 0.590 119.284 118.700 -0.010 0.000 2.711 201 N HA 0.316 5.056 4.740 -0.000 0.000 0.263 201 N C -1.774 173.756 175.510 0.033 0.000 1.667 201 N CA -0.122 52.935 53.050 0.011 0.000 0.785 201 N CB 0.096 38.584 38.487 0.001 0.000 1.231 201 N HN 0.206 nan 8.380 nan 0.000 0.503 202 C N 1.076 120.403 119.300 0.045 0.000 2.435 202 C HA 0.503 4.963 4.460 -0.000 0.000 0.333 202 C C 2.180 177.191 174.990 0.035 0.000 1.202 202 C CA -0.947 58.106 59.018 0.058 0.000 1.830 202 C CB 0.392 28.196 27.740 0.107 0.000 2.326 202 C HN 0.683 nan 8.230 nan 0.000 0.507 203 I N 0.490 121.058 120.570 -0.003 0.000 3.035 203 I HA 0.071 4.241 4.170 -0.000 0.000 0.271 203 I C 0.926 177.003 176.117 -0.066 0.000 1.190 203 I CA 0.596 61.883 61.300 -0.021 0.000 1.472 203 I CB -0.385 37.596 38.000 -0.032 0.000 1.116 203 I HN 0.715 nan 8.210 nan 0.000 0.443 204 N N 4.125 122.720 118.700 -0.174 0.000 2.971 204 N HA 0.234 4.974 4.740 -0.000 0.000 0.294 204 N C -0.730 174.797 175.510 0.030 0.000 1.210 204 N CA 0.162 53.090 53.050 -0.203 0.000 1.157 204 N CB 0.201 38.399 38.487 -0.482 0.000 1.450 204 N HN 0.477 nan 8.380 nan 0.000 0.527 205 L N 0.453 121.713 121.223 0.063 0.000 2.330 205 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 205 L C 0.315 177.237 176.870 0.087 0.000 1.013 205 L CA -1.250 53.636 54.840 0.077 0.000 0.816 205 L CB 1.401 43.498 42.059 0.063 0.000 1.287 205 L HN 0.295 nan 8.230 nan 0.000 0.435 206 D N -1.043 119.402 120.400 0.075 0.000 2.506 206 D HA 0.121 4.761 4.640 -0.000 0.000 0.272 206 D C 0.783 177.115 176.300 0.053 0.000 1.214 206 D CA -0.562 53.478 54.000 0.067 0.000 1.067 206 D CB 0.515 41.349 40.800 0.056 0.000 1.117 206 D HN 0.648 nan 8.370 nan 0.000 0.578 207 E N -0.070 120.157 120.200 0.045 0.000 2.147 207 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 207 E C 1.269 177.890 176.600 0.035 0.000 1.005 207 E CA 1.472 57.894 56.400 0.038 0.000 0.810 207 E CB -0.439 29.280 29.700 0.031 0.000 0.736 207 E HN 0.456 nan 8.360 nan 0.000 0.460 208 K N -0.217 120.204 120.400 0.035 0.000 2.426 208 K HA 0.158 4.478 4.320 -0.000 0.000 0.193 208 K C 0.747 177.369 176.600 0.037 0.000 1.028 208 K CA 0.408 56.715 56.287 0.032 0.000 1.047 208 K CB 0.475 32.993 32.500 0.030 0.000 0.821 208 K HN 0.320 nan 8.250 nan 0.000 0.513 209 G N 2.002 110.828 108.800 0.043 0.000 2.204 209 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 209 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 209 G C -0.631 174.302 174.900 0.054 0.000 1.062 209 G CA 0.058 45.187 45.100 0.048 0.000 0.798 209 G HN 0.378 nan 8.290 nan 0.000 0.496 210 N N -1.522 117.213 118.700 0.058 0.000 2.989 210 N HA 0.737 5.477 4.740 -0.000 0.000 0.338 210 N C 1.559 177.116 175.510 0.078 0.000 1.369 210 N CA -0.396 52.693 53.050 0.065 0.000 0.794 210 N CB 0.341 38.860 38.487 0.054 0.000 1.359 210 N HN 0.204 nan 8.380 nan 0.000 0.609 211 V N 0.129 120.091 119.914 0.080 0.000 2.337 211 V HA -0.321 3.799 4.120 -0.000 0.000 0.193 211 V C -0.008 176.139 176.094 0.089 0.000 0.853 211 V CA 1.756 64.104 62.300 0.080 0.000 1.002 211 V CB -1.691 30.160 31.823 0.047 0.000 0.692 211 V HN 0.945 nan 8.190 nan 0.000 0.542 212 T N -0.486 114.112 114.554 0.073 0.000 1.183 212 T HA -0.071 4.279 4.350 -0.000 0.000 0.708 212 T C 0.101 174.886 174.700 0.141 0.000 0.972 212 T CA 0.532 62.690 62.100 0.097 0.000 3.745 212 T CB -1.065 67.882 68.868 0.131 0.000 2.139 212 T HN 1.242 nan 8.240 nan 0.000 0.410 213 T N -0.333 114.239 114.554 0.030 0.000 3.085 213 T HA 0.279 4.629 4.350 -0.000 0.000 0.264 213 T C 0.576 175.224 174.700 -0.088 0.000 1.019 213 T CA -0.425 61.580 62.100 -0.159 0.000 0.910 213 T CB 0.480 69.131 68.868 -0.362 0.000 1.059 213 T HN 0.783 nan 8.240 nan 0.000 0.542 214 R N 0.966 121.482 120.500 0.027 0.000 2.410 214 R HA 0.512 4.852 4.340 -0.000 0.000 0.288 214 R C 0.888 177.159 176.300 -0.049 0.000 1.051 214 R CA 0.669 56.760 56.100 -0.016 0.000 1.021 214 R CB 0.115 30.419 30.300 0.005 0.000 1.032 214 R HN 0.316 nan 8.270 nan 0.000 0.481 215 G N 3.004 111.707 108.800 -0.161 0.000 2.132 215 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 215 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 215 G C 0.532 175.002 174.900 -0.718 0.000 1.000 215 G CA 0.310 45.243 45.100 -0.278 0.000 0.693 215 G HN 0.760 nan 8.290 nan 0.000 0.515 216 K N -1.067 119.018 120.400 -0.524 0.000 2.173 216 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 216 K C 1.944 178.466 176.600 -0.130 0.000 1.046 216 K CA 1.669 57.760 56.287 -0.328 0.000 0.929 216 K CB -0.104 32.399 32.500 0.005 0.000 0.720 216 K HN 0.658 nan 8.250 nan 0.000 0.453 217 W N 1.651 122.826 121.300 -0.209 0.000 2.467 217 W HA -0.095 4.565 4.660 -0.000 0.000 0.275 217 W C 1.338 177.797 176.519 -0.101 0.000 1.239 217 W CA 1.058 58.331 57.345 -0.121 0.000 1.266 217 W CB 0.068 29.473 29.460 -0.090 0.000 1.112 217 W HN 0.030 nan 8.180 nan 0.000 0.576 218 T N -0.392 114.150 114.554 -0.018 0.000 2.857 218 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 218 T C 1.248 175.952 174.700 0.006 0.000 1.048 218 T CA 1.637 63.734 62.100 -0.005 0.000 1.139 218 T CB -0.401 68.497 68.868 0.050 0.000 0.874 218 T HN 0.315 nan 8.240 nan 0.000 0.455 219 H N 0.582 119.615 119.070 -0.062 0.000 2.321 219 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 219 H C 2.371 177.541 175.328 -0.263 0.000 1.087 219 H CA 0.772 56.745 56.048 -0.126 0.000 1.319 219 H CB -0.124 29.592 29.762 -0.078 0.000 1.379 219 H HN 0.078 nan 8.280 nan 0.000 0.501 220 L N 1.678 122.776 121.223 -0.209 0.000 2.013 220 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 220 L C 1.902 178.530 176.870 -0.403 0.000 1.073 220 L CA 1.833 56.427 54.840 -0.411 0.000 0.753 220 L CB -0.832 40.849 42.059 -0.629 0.000 0.890 220 L HN 0.437 nan 8.230 nan 0.000 0.432 221 Q N -0.944 118.619 119.800 -0.394 0.000 2.084 221 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 221 Q C 2.183 178.104 176.000 -0.131 0.000 0.978 221 Q CA 1.573 57.216 55.803 -0.267 0.000 0.844 221 Q CB -0.208 28.415 28.738 -0.191 0.000 0.898 221 Q HN 0.323 nan 8.270 nan 0.000 0.426 222 R N 1.503 121.949 120.500 -0.089 0.000 2.080 222 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 222 R C 1.878 178.170 176.300 -0.013 0.000 1.137 222 R CA 1.633 57.719 56.100 -0.024 0.000 0.943 222 R CB -0.705 29.593 30.300 -0.002 0.000 0.846 222 R HN 0.288 nan 8.270 nan 0.000 0.431 223 I N 0.256 120.758 120.570 -0.114 0.000 2.264 223 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 223 I C 2.349 178.482 176.117 0.027 0.000 1.111 223 I CA 1.566 62.801 61.300 -0.108 0.000 1.382 223 I CB -0.282 37.425 38.000 -0.489 0.000 1.060 223 I HN 0.218 nan 8.210 nan 0.000 0.418 224 R N 0.059 120.528 120.500 -0.053 0.000 2.115 224 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 224 R C 2.410 178.741 176.300 0.051 0.000 1.111 224 R CA 0.718 56.813 56.100 -0.007 0.000 0.976 224 R CB -0.201 30.051 30.300 -0.080 0.000 0.870 224 R HN 0.270 nan 8.270 nan 0.000 0.445 225 R N 0.935 121.461 120.500 0.044 0.000 2.075 225 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 225 R C 1.579 177.947 176.300 0.114 0.000 1.126 225 R CA 1.245 57.384 56.100 0.065 0.000 0.963 225 R CB -0.542 29.788 30.300 0.050 0.000 0.858 225 R HN 0.270 nan 8.270 nan 0.000 0.435 226 D N 0.813 121.314 120.400 0.170 0.000 2.106 226 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 226 D C 2.064 178.500 176.300 0.228 0.000 0.997 226 D CA 1.153 55.288 54.000 0.224 0.000 0.834 226 D CB -0.298 40.766 40.800 0.439 0.000 0.956 226 D HN 0.202 nan 8.370 nan 0.000 0.448 227 I N 0.819 121.557 120.570 0.281 0.000 2.163 227 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 227 I C 2.485 178.728 176.117 0.211 0.000 1.085 227 I CA 1.209 62.674 61.300 0.275 0.000 1.347 227 I CB -0.300 37.857 38.000 0.262 0.000 1.044 227 I HN 0.021 nan 8.210 nan 0.000 0.408 228 Q N 0.431 120.317 119.800 0.143 0.000 2.084 228 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 228 Q C 2.047 178.096 176.000 0.082 0.000 0.978 228 Q CA 1.385 57.243 55.803 0.092 0.000 0.844 228 Q CB -0.195 28.581 28.738 0.063 0.000 0.898 228 Q HN 0.504 nan 8.270 nan 0.000 0.426 229 N N 0.634 119.395 118.700 0.102 0.000 2.058 229 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 229 N C 1.498 177.066 175.510 0.096 0.000 1.037 229 N CA 1.102 54.202 53.050 0.084 0.000 0.848 229 N CB -0.571 37.968 38.487 0.087 0.000 1.021 229 N HN 0.213 nan 8.380 nan 0.000 0.422 230 F N 2.011 121.949 119.950 -0.019 0.000 2.120 230 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 230 F C 2.397 178.180 175.800 -0.027 0.000 1.095 230 F CA 1.559 59.532 58.000 -0.045 0.000 1.249 230 F CB 0.029 38.979 39.000 -0.082 0.000 0.995 230 F HN -0.039 nan 8.300 nan 0.000 0.480 231 K N 0.190 120.531 120.400 -0.098 0.000 2.002 231 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 231 K C 2.328 178.822 176.600 -0.178 0.000 1.048 231 K CA 1.705 57.879 56.287 -0.189 0.000 0.930 231 K CB -0.371 32.118 32.500 -0.018 0.000 0.714 231 K HN 0.267 nan 8.250 nan 0.000 0.438 232 E N 1.090 121.236 120.200 -0.090 0.000 2.072 232 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 232 E C 1.520 178.068 176.600 -0.086 0.000 0.982 232 E CA 1.343 57.702 56.400 -0.070 0.000 0.803 232 E CB 0.117 29.800 29.700 -0.028 0.000 0.755 232 E HN 0.356 nan 8.360 nan 0.000 0.453 233 E N 0.016 120.162 120.200 -0.089 0.000 2.268 233 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 233 E C 1.178 177.706 176.600 -0.119 0.000 0.995 233 E CA 0.492 56.845 56.400 -0.078 0.000 0.836 233 E CB 0.080 29.757 29.700 -0.038 0.000 0.763 233 E HN 0.213 nan 8.360 nan 0.000 0.491 234 N N -0.345 118.226 118.700 -0.215 0.000 2.187 234 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 234 N C -0.260 175.141 175.510 -0.182 0.000 1.152 234 N CA 0.557 53.469 53.050 -0.230 0.000 0.872 234 N CB 1.382 39.615 38.487 -0.423 0.000 1.025 234 N HN -0.011 nan 8.380 nan 0.000 0.514 235 A N 1.013 123.745 122.820 -0.146 0.000 2.610 235 A HA -0.197 4.123 4.320 -0.000 0.000 0.299 235 A C -0.211 177.303 177.584 -0.115 0.000 1.487 235 A CA 0.622 52.596 52.037 -0.104 0.000 0.743 235 A CB -2.274 16.683 19.000 -0.071 0.000 1.070 235 A HN 0.318 nan 8.150 nan 0.000 0.439 236 L N -0.436 120.692 121.223 -0.158 0.000 2.307 236 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 236 L C 0.848 177.665 176.870 -0.088 0.000 1.023 236 L CA -0.749 54.004 54.840 -0.144 0.000 0.810 236 L CB 1.515 43.425 42.059 -0.249 0.000 1.231 236 L HN 0.440 nan 8.230 nan 0.000 0.423 237 D N 0.411 120.780 120.400 -0.053 0.000 2.197 237 D HA 0.023 4.662 4.640 -0.000 0.000 0.212 237 D C 0.195 176.484 176.300 -0.017 0.000 0.963 237 D CA 0.949 54.930 54.000 -0.031 0.000 0.864 237 D CB 0.325 41.112 40.800 -0.023 0.000 1.009 237 D HN 0.129 nan 8.370 nan 0.000 0.479 238 K N 0.955 121.348 120.400 -0.011 0.000 2.159 238 K HA 0.569 4.889 4.320 -0.000 0.000 0.266 238 K C -0.890 175.725 176.600 0.026 0.000 0.975 238 K CA -0.626 55.666 56.287 0.008 0.000 0.865 238 K CB 2.158 34.665 32.500 0.012 0.000 1.087 238 K HN -0.114 nan 8.250 nan 0.000 0.446 239 V N 4.293 124.240 119.914 0.055 0.000 2.925 239 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 239 V C -0.378 175.764 176.094 0.080 0.000 1.104 239 V CA -0.907 61.457 62.300 0.107 0.000 0.954 239 V CB 2.417 34.356 31.823 0.193 0.000 1.022 239 V HN 0.598 nan 8.190 nan 0.000 0.427 240 I N 2.686 123.286 120.570 0.051 0.000 2.686 240 I HA 0.595 4.765 4.170 -0.000 0.000 0.295 240 I C -1.036 175.097 176.117 0.027 0.000 1.114 240 I CA -0.968 60.351 61.300 0.032 0.000 1.038 240 I CB 2.445 40.421 38.000 -0.040 0.000 1.238 240 I HN 0.252 nan 8.210 nan 0.000 0.420 241 V N 6.139 126.091 119.914 0.064 0.000 2.513 241 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 241 V C -0.543 175.456 176.094 -0.160 0.000 1.035 241 V CA -0.639 61.691 62.300 0.051 0.000 0.889 241 V CB 2.235 34.209 31.823 0.251 0.000 0.988 241 V HN 0.493 nan 8.190 nan 0.000 0.440 242 L N 4.373 125.492 121.223 -0.173 0.000 2.470 242 L HA 0.503 4.843 4.340 -0.000 0.000 0.268 242 L C -1.219 175.544 176.870 -0.178 0.000 0.964 242 L CA -0.366 54.334 54.840 -0.232 0.000 0.839 242 L CB 1.632 43.605 42.059 -0.142 0.000 1.276 242 L HN 0.835 nan 8.230 nan 0.000 0.403 243 W N 5.406 126.477 121.300 -0.382 0.000 2.388 243 W HA 0.293 4.953 4.660 -0.000 0.000 0.308 243 W C -0.455 175.967 176.519 -0.162 0.000 1.263 243 W CA -0.073 57.115 57.345 -0.262 0.000 1.286 243 W CB 1.487 30.818 29.460 -0.215 0.000 1.294 243 W HN 0.635 nan 8.180 nan 0.000 0.493 244 T N 4.517 118.774 114.554 -0.495 0.000 3.571 244 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 244 T C -0.054 174.349 174.700 -0.494 0.000 0.994 244 T CA -0.012 61.898 62.100 -0.316 0.000 0.996 244 T CB -0.771 67.992 68.868 -0.176 0.000 1.185 244 T HN 0.452 nan 8.240 nan 0.000 0.482 245 A N 1.248 123.439 122.820 -1.048 0.000 2.298 245 A HA 0.776 5.096 4.320 -0.000 0.000 0.302 245 A C 0.152 177.556 177.584 -0.300 0.000 1.177 245 A CA -0.719 50.808 52.037 -0.849 0.000 0.912 245 A CB 0.248 18.356 19.000 -1.487 0.000 1.331 245 A HN 0.575 nan 8.150 nan 0.000 0.504 246 N N 0.459 119.094 118.700 -0.109 0.000 2.407 246 N HA 0.220 4.960 4.740 -0.000 0.000 0.250 246 N C -0.164 175.535 175.510 0.315 0.000 1.236 246 N CA 0.680 53.787 53.050 0.095 0.000 0.879 246 N CB 0.193 38.726 38.487 0.077 0.000 1.088 246 N HN 0.556 nan 8.380 nan 0.000 0.450 247 T N 2.077 116.785 114.554 0.257 0.000 2.928 247 T HA 0.020 4.370 4.350 -0.000 0.000 0.305 247 T C 0.380 175.229 174.700 0.247 0.000 1.035 247 T CA 0.173 62.434 62.100 0.268 0.000 1.145 247 T CB 0.153 69.130 68.868 0.181 0.000 0.963 247 T HN 0.370 nan 8.240 nan 0.000 0.545 248 E N 1.287 121.615 120.200 0.214 0.000 2.254 248 E HA 0.353 4.702 4.350 -0.000 0.000 0.261 248 E C 0.134 176.870 176.600 0.227 0.000 1.051 248 E CA -0.994 55.540 56.400 0.224 0.000 0.902 248 E CB 1.283 31.073 29.700 0.149 0.000 1.168 248 E HN 0.403 nan 8.360 nan 0.000 0.423 249 R N 1.674 122.330 120.500 0.261 0.000 2.267 249 R HA 0.085 4.425 4.340 -0.000 0.000 0.319 249 R C -0.783 175.701 176.300 0.307 0.000 1.067 249 R CA -0.172 56.066 56.100 0.231 0.000 0.936 249 R CB 0.129 30.498 30.300 0.116 0.000 1.006 249 R HN 0.566 nan 8.270 nan 0.000 0.452 250 Y N 2.375 122.712 120.300 0.061 0.000 3.073 250 Y HA -0.181 4.369 4.550 -0.000 0.000 0.343 250 Y C 0.574 176.521 175.900 0.079 0.000 1.274 250 Y CA -0.052 58.078 58.100 0.050 0.000 1.554 250 Y CB 0.469 38.946 38.460 0.029 0.000 1.250 250 Y HN 0.291 nan 8.280 nan 0.000 0.622 251 V N 4.382 124.375 119.914 0.131 0.000 2.472 251 V HA 0.143 4.263 4.120 -0.000 0.000 0.290 251 V C -0.395 175.757 176.094 0.096 0.000 1.037 251 V CA -0.816 61.564 62.300 0.133 0.000 0.908 251 V CB 1.716 33.588 31.823 0.082 0.000 0.985 251 V HN 0.621 nan 8.190 nan 0.000 0.454 252 E N 2.519 122.776 120.200 0.096 0.000 2.354 252 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 252 E C -0.444 176.178 176.600 0.036 0.000 1.036 252 E CA 0.012 56.456 56.400 0.073 0.000 0.876 252 E CB 1.527 31.269 29.700 0.070 0.000 1.009 252 E HN 0.388 nan 8.360 nan 0.000 0.416 253 V N 3.158 123.092 119.914 0.033 0.000 2.318 253 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 253 V C -0.894 175.207 176.094 0.011 0.000 1.030 253 V CA -0.062 62.245 62.300 0.011 0.000 0.844 253 V CB 0.587 32.422 31.823 0.020 0.000 1.015 253 V HN 0.611 nan 8.190 nan 0.000 0.460 254 S N 9.130 124.825 115.700 -0.008 0.000 2.503 254 S HA 0.623 5.093 4.470 -0.000 0.000 0.301 254 S C -2.773 171.823 174.600 -0.006 0.000 1.087 254 S CA -1.044 57.157 58.200 0.003 0.000 1.042 254 S CB 2.109 65.319 63.200 0.016 0.000 1.043 254 S HN 0.778 nan 8.310 nan 0.000 0.489 255 P HA 0.183 nan 4.420 nan 0.000 0.268 255 P C 0.862 178.164 177.300 0.004 0.000 1.205 255 P CA 0.678 63.781 63.100 0.005 0.000 0.771 255 P CB 0.399 32.106 31.700 0.011 0.000 0.858 256 G N 1.042 109.842 108.800 -0.001 0.000 2.234 256 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 256 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 256 G C 0.594 175.487 174.900 -0.011 0.000 0.987 256 G CA 0.329 45.429 45.100 0.000 0.000 0.625 256 G HN 0.578 nan 8.290 nan 0.000 0.532 257 V N 0.989 120.880 119.914 -0.040 0.000 2.735 257 V HA 0.331 4.451 4.120 -0.000 0.000 0.234 257 V C 1.485 177.514 176.094 -0.109 0.000 1.121 257 V CA 2.075 64.313 62.300 -0.104 0.000 1.160 257 V CB 0.292 31.960 31.823 -0.258 0.000 0.908 257 V HN 0.717 nan 8.190 nan 0.000 0.495 258 N N -0.240 118.399 118.700 -0.101 0.000 2.291 258 N HA 0.109 4.849 4.740 -0.000 0.000 0.244 258 N C 0.382 175.874 175.510 -0.030 0.000 1.216 258 N CA 0.427 53.435 53.050 -0.069 0.000 0.879 258 N CB 0.169 38.604 38.487 -0.087 0.000 1.167 258 N HN 0.571 nan 8.380 nan 0.000 0.515 259 D N -0.608 119.780 120.400 -0.019 0.000 2.289 259 D HA -0.022 4.618 4.640 -0.000 0.000 0.207 259 D C 0.259 176.566 176.300 0.011 0.000 0.966 259 D CA 0.865 54.865 54.000 0.001 0.000 0.868 259 D CB -0.296 40.505 40.800 0.003 0.000 0.943 259 D HN 0.307 nan 8.370 nan 0.000 0.514 260 T N -4.544 110.014 114.554 0.007 0.000 2.864 260 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 260 T C 0.945 175.652 174.700 0.012 0.000 1.166 260 T CA -0.787 61.324 62.100 0.017 0.000 1.007 260 T CB 1.763 70.643 68.868 0.020 0.000 1.219 260 T HN -0.092 nan 8.240 nan 0.000 0.506 261 M N 0.916 120.527 119.600 0.018 0.000 2.163 261 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 261 M C 1.934 178.229 176.300 -0.008 0.000 1.071 261 M CA 2.441 57.742 55.300 0.002 0.000 1.093 261 M CB -0.544 32.051 32.600 -0.008 0.000 1.285 261 M HN 0.867 nan 8.290 nan 0.000 0.420 262 E N 0.545 120.740 120.200 -0.009 0.000 2.038 262 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 262 E C 1.588 178.177 176.600 -0.019 0.000 1.000 262 E CA 2.067 58.456 56.400 -0.018 0.000 0.803 262 E CB -0.494 29.200 29.700 -0.011 0.000 0.750 262 E HN 0.592 nan 8.360 nan 0.000 0.448 263 N N 0.491 119.184 118.700 -0.012 0.000 2.043 263 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 263 N C 1.696 177.194 175.510 -0.019 0.000 1.037 263 N CA 0.941 53.981 53.050 -0.016 0.000 0.851 263 N CB -0.427 38.052 38.487 -0.014 0.000 1.027 263 N HN 0.077 nan 8.380 nan 0.000 0.422 264 L N 0.823 122.037 121.223 -0.015 0.000 1.970 264 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 264 L C 1.875 178.760 176.870 0.026 0.000 1.071 264 L CA 1.489 56.322 54.840 -0.011 0.000 0.751 264 L CB -0.665 41.389 42.059 -0.007 0.000 0.889 264 L HN 0.208 nan 8.230 nan 0.000 0.432 265 L N -0.815 120.435 121.223 0.045 0.000 2.081 265 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 265 L C 2.644 179.519 176.870 0.008 0.000 1.080 265 L CA 1.604 56.510 54.840 0.111 0.000 0.754 265 L CB -0.449 41.661 42.059 0.086 0.000 0.893 265 L HN 0.470 nan 8.230 nan 0.000 0.433 266 Q N -0.678 119.092 119.800 -0.050 0.000 2.163 266 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 266 Q C 2.264 178.239 176.000 -0.041 0.000 0.954 266 Q CA 1.666 57.408 55.803 -0.103 0.000 0.851 266 Q CB 0.025 28.712 28.738 -0.085 0.000 0.928 266 Q HN 0.342 nan 8.270 nan 0.000 0.459 267 S N 0.321 116.024 115.700 0.005 0.000 2.370 267 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 267 S C 1.845 176.497 174.600 0.086 0.000 1.033 267 S CA 1.396 59.628 58.200 0.053 0.000 1.011 267 S CB -0.365 62.828 63.200 -0.012 0.000 0.852 267 S HN 0.410 nan 8.310 nan 0.000 0.457 268 I N 1.407 122.037 120.570 0.100 0.000 2.179 268 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 268 I C 2.365 178.585 176.117 0.171 0.000 1.088 268 I CA 1.278 62.676 61.300 0.164 0.000 1.357 268 I CB -0.339 37.822 38.000 0.269 0.000 1.051 268 I HN 0.235 nan 8.210 nan 0.000 0.409 269 K N 0.711 121.173 120.400 0.103 0.000 2.152 269 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 269 K C 1.494 178.069 176.600 -0.042 0.000 1.048 269 K CA 1.616 57.866 56.287 -0.062 0.000 0.933 269 K CB -0.271 31.997 32.500 -0.388 0.000 0.721 269 K HN 0.272 nan 8.250 nan 0.000 0.447 270 N N 0.820 119.509 118.700 -0.018 0.000 2.461 270 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 270 N C -0.887 174.623 175.510 -0.000 0.000 1.134 270 N CA 0.543 53.586 53.050 -0.012 0.000 0.878 270 N CB 0.230 38.723 38.487 0.010 0.000 0.972 270 N HN 0.056 nan 8.380 nan 0.000 0.456 271 D N -0.313 120.099 120.400 0.020 0.000 2.746 271 D HA -0.230 4.410 4.640 -0.000 0.000 0.236 271 D C -0.306 176.002 176.300 0.014 0.000 1.129 271 D CA 0.660 54.655 54.000 -0.008 0.000 0.691 271 D CB -1.754 39.010 40.800 -0.059 0.000 1.077 271 D HN 0.429 nan 8.370 nan 0.000 0.432 272 H N 0.894 119.954 119.070 -0.016 0.000 2.771 272 H HA 0.062 4.618 4.556 -0.000 0.000 0.364 272 H C 1.305 176.648 175.328 0.025 0.000 1.133 272 H CA 0.816 56.864 56.048 -0.000 0.000 1.423 272 H CB 0.787 30.557 29.762 0.012 0.000 1.425 272 H HN 0.219 nan 8.280 nan 0.000 0.606 273 E N 2.101 122.422 120.200 0.202 0.000 2.338 273 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 273 E C 0.613 177.469 176.600 0.426 0.000 1.007 273 E CA 0.646 57.189 56.400 0.237 0.000 0.849 273 E CB 0.261 29.982 29.700 0.035 0.000 0.774 273 E HN 0.649 nan 8.360 nan 0.000 0.506 274 E N 0.351 120.876 120.200 0.542 0.000 2.465 274 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 274 E C -0.247 176.453 176.600 0.166 0.000 1.028 274 E CA -0.156 56.396 56.400 0.252 0.000 0.899 274 E CB 0.598 30.299 29.700 0.002 0.000 1.032 274 E HN 0.077 nan 8.360 nan 0.000 0.468 275 I N 2.092 122.785 120.570 0.205 0.000 2.310 275 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 275 I C 0.450 176.534 176.117 -0.056 0.000 1.073 275 I CA -0.438 60.900 61.300 0.064 0.000 1.216 275 I CB 0.143 38.197 38.000 0.090 0.000 1.415 275 I HN -0.070 nan 8.210 nan 0.000 0.480 276 A N 8.846 131.443 122.820 -0.372 0.000 2.257 276 A HA 0.596 4.916 4.320 -0.000 0.000 0.289 276 A C -1.553 175.750 177.584 -0.468 0.000 1.095 276 A CA -1.138 50.292 52.037 -1.012 0.000 0.836 276 A CB 0.114 18.533 19.000 -0.968 0.000 1.111 276 A HN 0.437 nan 8.150 nan 0.000 0.497 277 P HA -0.168 nan 4.420 nan 0.000 0.215 277 P C 1.796 179.102 177.300 0.011 0.000 1.153 277 P CA 2.321 65.253 63.100 -0.280 0.000 0.853 277 P CB 0.027 31.637 31.700 -0.150 0.000 0.788 278 S N -1.701 113.882 115.700 -0.194 0.000 2.368 278 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 278 S C 1.922 176.363 174.600 -0.265 0.000 1.030 278 S CA 2.029 60.043 58.200 -0.309 0.000 0.999 278 S CB -2.082 60.471 63.200 -1.077 0.000 0.844 278 S HN 0.103 nan 8.310 nan 0.000 0.459 279 T N 3.155 117.517 114.554 -0.320 0.000 2.653 279 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 279 T C 1.731 176.286 174.700 -0.242 0.000 1.035 279 T CA 1.872 63.806 62.100 -0.278 0.000 1.154 279 T CB -0.614 68.130 68.868 -0.208 0.000 0.862 279 T HN 0.465 nan 8.240 nan 0.000 0.441 280 I N -0.385 120.052 120.570 -0.222 0.000 2.252 280 I HA -0.071 4.098 4.170 -0.000 0.000 0.245 280 I C 2.040 177.938 176.117 -0.366 0.000 1.102 280 I CA 1.263 62.392 61.300 -0.286 0.000 1.385 280 I CB -0.429 37.377 38.000 -0.324 0.000 1.064 280 I HN 0.154 nan 8.210 nan 0.000 0.414 281 F N 1.144 120.919 119.950 -0.292 0.000 2.134 281 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 281 F C 2.662 178.245 175.800 -0.362 0.000 1.097 281 F CA 1.507 59.346 58.000 -0.268 0.000 1.264 281 F CB -0.526 38.427 39.000 -0.079 0.000 1.001 281 F HN -0.007 nan 8.300 nan 0.000 0.479 282 A N -0.085 122.396 122.820 -0.566 0.000 1.898 282 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 282 A C 2.369 179.704 177.584 -0.415 0.000 1.181 282 A CA 1.632 53.008 52.037 -1.102 0.000 0.620 282 A CB -1.310 17.011 19.000 -1.133 0.000 0.819 282 A HN 0.308 nan 8.150 nan 0.000 0.442 283 A N -0.077 122.570 122.820 -0.289 0.000 1.902 283 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 283 A C 2.496 179.982 177.584 -0.162 0.000 1.181 283 A CA 2.165 54.093 52.037 -0.181 0.000 0.623 283 A CB -1.013 17.885 19.000 -0.170 0.000 0.818 283 A HN 1.073 nan 8.150 nan 0.000 0.443 284 A N -0.585 122.115 122.820 -0.200 0.000 1.930 284 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 284 A C 2.421 179.977 177.584 -0.047 0.000 1.175 284 A CA 2.001 53.938 52.037 -0.168 0.000 0.627 284 A CB -0.718 18.141 19.000 -0.235 0.000 0.815 284 A HN 0.468 nan 8.150 nan 0.000 0.443 285 S N -0.034 115.675 115.700 0.015 0.000 2.355 285 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 285 S C 1.819 176.473 174.600 0.091 0.000 1.031 285 S CA 1.342 59.622 58.200 0.133 0.000 0.993 285 S CB -0.483 62.900 63.200 0.306 0.000 0.859 285 S HN 0.541 nan 8.310 nan 0.000 0.453 286 I N 1.640 122.239 120.570 0.047 0.000 2.163 286 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 286 I C 2.040 178.170 176.117 0.021 0.000 1.085 286 I CA 1.221 62.546 61.300 0.042 0.000 1.347 286 I CB -0.408 37.602 38.000 0.017 0.000 1.044 286 I HN 0.227 nan 8.210 nan 0.000 0.408 287 L N 0.099 121.316 121.223 -0.010 0.000 2.265 287 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 287 L C 2.138 179.010 176.870 0.004 0.000 1.117 287 L CA 0.955 55.785 54.840 -0.017 0.000 0.782 287 L CB -0.413 41.609 42.059 -0.062 0.000 0.914 287 L HN 0.274 nan 8.230 nan 0.000 0.441 288 E N -0.254 119.958 120.200 0.020 0.000 2.474 288 E HA 0.072 4.422 4.350 -0.000 0.000 0.194 288 E C 1.472 178.098 176.600 0.044 0.000 1.041 288 E CA 0.710 57.133 56.400 0.039 0.000 0.874 288 E CB 0.491 30.230 29.700 0.067 0.000 0.914 288 E HN 0.418 nan 8.360 nan 0.000 0.498 289 G N 1.575 110.400 108.800 0.042 0.000 2.143 289 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 289 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 289 G C 0.455 175.378 174.900 0.038 0.000 0.991 289 G CA 0.531 45.649 45.100 0.029 0.000 0.689 289 G HN 0.267 nan 8.290 nan 0.000 0.522 290 V N -2.402 117.563 119.914 0.084 0.000 2.472 290 V HA 0.818 4.938 4.120 -0.000 0.000 0.290 290 V C -1.777 174.412 176.094 0.159 0.000 1.037 290 V CA -2.955 59.411 62.300 0.110 0.000 0.908 290 V CB 1.768 33.679 31.823 0.148 0.000 0.985 290 V HN 0.015 nan 8.190 nan 0.000 0.454 291 P HA 0.136 nan 4.420 nan 0.000 0.265 291 P C -1.480 175.985 177.300 0.274 0.000 1.187 291 P CA 0.580 63.812 63.100 0.221 0.000 0.766 291 P CB -0.017 31.805 31.700 0.203 0.000 0.820 292 Y N 3.794 124.214 120.300 0.200 0.000 2.361 292 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 292 Y C -0.946 175.128 175.900 0.290 0.000 0.965 292 Y CA -0.788 57.449 58.100 0.228 0.000 1.091 292 Y CB 1.025 39.634 38.460 0.248 0.000 1.182 292 Y HN 0.187 nan 8.280 nan 0.000 0.450 293 I N 5.425 125.872 120.570 -0.204 0.000 2.465 293 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 293 I C -0.901 175.132 176.117 -0.139 0.000 1.014 293 I CA -0.974 60.325 61.300 -0.001 0.000 1.093 293 I CB 1.812 39.812 38.000 0.000 0.000 1.267 293 I HN 0.579 nan 8.210 nan 0.000 0.431 294 N N 4.146 122.925 118.700 0.132 0.000 2.485 294 N HA 0.315 5.055 4.740 -0.000 0.000 0.243 294 N C 0.652 176.237 175.510 0.126 0.000 0.987 294 N CA -0.319 52.771 53.050 0.066 0.000 0.940 294 N CB 1.570 40.007 38.487 -0.083 0.000 1.122 294 N HN 0.756 nan 8.380 nan 0.000 0.509 295 G N 1.373 110.284 108.800 0.184 0.000 3.042 295 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 295 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 295 G C -0.067 174.956 174.900 0.206 0.000 1.166 295 G CA -0.104 45.100 45.100 0.173 0.000 0.767 295 G HN 0.499 nan 8.290 nan 0.000 0.546 296 S N 0.293 116.138 115.700 0.242 0.000 2.664 296 S HA 0.450 4.920 4.470 -0.000 0.000 0.304 296 S C -1.538 173.112 174.600 0.084 0.000 1.099 296 S CA -1.063 57.260 58.200 0.203 0.000 1.003 296 S CB 2.692 66.099 63.200 0.344 0.000 1.092 296 S HN -0.021 nan 8.310 nan 0.000 0.525 297 P HA -0.083 nan 4.420 nan 0.000 0.225 297 P C 0.313 177.658 177.300 0.075 0.000 1.156 297 P CA 0.581 63.755 63.100 0.123 0.000 0.787 297 P CB -0.040 31.765 31.700 0.175 0.000 0.802 298 Q N 2.468 122.253 119.800 -0.026 0.000 2.479 298 Q HA -0.063 4.277 4.340 -0.000 0.000 0.267 298 Q C -0.082 175.585 176.000 -0.555 0.000 1.071 298 Q CA 0.461 56.072 55.803 -0.320 0.000 0.935 298 Q CB -0.481 28.125 28.738 -0.220 0.000 1.295 298 Q HN 0.342 nan 8.270 nan 0.000 0.476 299 N N 0.293 118.472 118.700 -0.868 0.000 3.229 299 N HA 0.043 4.783 4.740 -0.000 0.000 0.275 299 N C 0.564 175.842 175.510 -0.386 0.000 1.225 299 N CA 0.154 52.875 53.050 -0.547 0.000 1.119 299 N CB 0.434 38.584 38.487 -0.561 0.000 1.392 299 N HN 0.759 nan 8.380 nan 0.000 0.520 300 T N -1.790 112.489 114.554 -0.459 0.000 2.951 300 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 300 T C 0.497 174.978 174.700 -0.364 0.000 1.073 300 T CA 0.356 62.161 62.100 -0.491 0.000 1.134 300 T CB -0.553 67.891 68.868 -0.708 0.000 0.884 300 T HN 0.395 nan 8.240 nan 0.000 0.479 301 F N 4.225 124.099 119.950 -0.127 0.000 2.666 301 F HA 0.341 4.868 4.527 -0.000 0.000 0.362 301 F C 0.965 176.728 175.800 -0.061 0.000 1.190 301 F CA -1.310 56.644 58.000 -0.076 0.000 1.328 301 F CB -0.439 38.546 39.000 -0.024 0.000 1.682 301 F HN 0.067 nan 8.300 nan 0.000 0.623 302 V N -0.102 119.853 119.914 0.069 0.000 3.237 302 V HA 0.061 4.181 4.120 -0.000 0.000 0.305 302 V C -1.171 174.961 176.094 0.063 0.000 1.096 302 V CA -1.331 60.989 62.300 0.035 0.000 1.130 302 V CB 0.330 32.145 31.823 -0.015 0.000 1.048 302 V HN 0.161 nan 8.190 nan 0.000 0.484 303 P HA -0.098 nan 4.420 nan 0.000 0.218 303 P C 1.454 178.781 177.300 0.045 0.000 1.148 303 P CA 2.147 65.278 63.100 0.052 0.000 0.822 303 P CB -0.133 31.592 31.700 0.041 0.000 0.784 304 G N -0.284 108.533 108.800 0.028 0.000 2.448 304 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 304 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 304 G C 1.475 176.391 174.900 0.026 0.000 1.135 304 G CA 0.143 45.256 45.100 0.021 0.000 0.784 304 G HN 0.182 nan 8.290 nan 0.000 0.543 305 L N 0.676 121.922 121.223 0.037 0.000 2.095 305 L HA 0.146 4.486 4.340 -0.000 0.000 0.204 305 L C 2.936 179.845 176.870 0.066 0.000 1.080 305 L CA 0.972 55.842 54.840 0.051 0.000 0.759 305 L CB -0.362 41.743 42.059 0.077 0.000 0.914 305 L HN 0.072 nan 8.230 nan 0.000 0.439 306 V N -0.566 119.392 119.914 0.072 0.000 2.490 306 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 306 V C 2.501 178.612 176.094 0.027 0.000 1.061 306 V CA 1.877 64.194 62.300 0.027 0.000 1.064 306 V CB -0.639 31.213 31.823 0.048 0.000 0.670 306 V HN 0.583 nan 8.190 nan 0.000 0.461 307 Q N -0.471 119.361 119.800 0.053 0.000 2.079 307 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 307 Q C 2.377 178.423 176.000 0.077 0.000 0.974 307 Q CA 1.472 57.317 55.803 0.069 0.000 0.840 307 Q CB -0.095 28.685 28.738 0.071 0.000 0.898 307 Q HN 0.618 nan 8.270 nan 0.000 0.430 308 L N 0.268 121.521 121.223 0.050 0.000 2.013 308 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 308 L C 2.340 179.244 176.870 0.058 0.000 1.073 308 L CA 1.568 56.428 54.840 0.034 0.000 0.753 308 L CB -0.501 41.560 42.059 0.003 0.000 0.890 308 L HN 0.334 nan 8.230 nan 0.000 0.432 309 A N -0.428 122.411 122.820 0.033 0.000 1.902 309 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 309 A C 1.987 179.577 177.584 0.010 0.000 1.181 309 A CA 1.777 53.825 52.037 0.019 0.000 0.623 309 A CB -0.475 18.512 19.000 -0.023 0.000 0.818 309 A HN 0.579 nan 8.150 nan 0.000 0.443 310 E N -1.320 118.871 120.200 -0.015 0.000 2.051 310 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 310 E C 2.124 178.756 176.600 0.054 0.000 0.991 310 E CA 1.104 57.486 56.400 -0.029 0.000 0.799 310 E CB -0.386 29.310 29.700 -0.007 0.000 0.748 310 E HN 0.759 nan 8.360 nan 0.000 0.449 311 H N 1.405 120.475 119.070 -0.000 0.000 2.290 311 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 311 H C 1.788 177.120 175.328 0.007 0.000 1.087 311 H CA 1.557 57.611 56.048 0.011 0.000 1.291 311 H CB 0.261 30.033 29.762 0.017 0.000 1.369 311 H HN 0.086 nan 8.280 nan 0.000 0.492 312 E N 0.077 120.434 120.200 0.261 0.000 2.268 312 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 312 E C 1.299 177.942 176.600 0.072 0.000 0.995 312 E CA 0.829 57.328 56.400 0.165 0.000 0.836 312 E CB -0.471 29.286 29.700 0.095 0.000 0.763 312 E HN 0.703 nan 8.360 nan 0.000 0.491 313 G N 1.783 110.613 108.800 0.049 0.000 2.256 313 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.272 313 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.272 313 G C 0.127 175.023 174.900 -0.006 0.000 1.076 313 G CA 0.842 45.955 45.100 0.021 0.000 0.882 313 G HN 0.333 nan 8.290 nan 0.000 0.497 314 T N -0.705 113.867 114.554 0.030 0.000 2.887 314 T HA 0.670 5.019 4.350 -0.000 0.000 0.288 314 T C 0.370 175.189 174.700 0.198 0.000 1.021 314 T CA -0.759 61.349 62.100 0.014 0.000 1.000 314 T CB 0.717 69.606 68.868 0.036 0.000 1.034 314 T HN 0.288 nan 8.240 nan 0.000 0.467 315 F N 4.523 124.504 119.950 0.052 0.000 2.429 315 F HA 0.514 5.040 4.527 -0.000 0.000 0.348 315 F C 0.808 176.644 175.800 0.058 0.000 1.109 315 F CA -0.882 57.147 58.000 0.047 0.000 1.232 315 F CB 0.732 39.790 39.000 0.097 0.000 1.157 315 F HN 0.482 nan 8.300 nan 0.000 0.564 316 I N 0.412 121.081 120.570 0.165 0.000 2.994 316 I HA 0.979 5.149 4.170 -0.000 0.000 0.306 316 I C -1.213 174.862 176.117 -0.069 0.000 1.195 316 I CA -0.927 60.416 61.300 0.070 0.000 1.001 316 I CB 2.301 40.170 38.000 -0.220 0.000 1.244 316 I HN 0.625 nan 8.210 nan 0.000 0.437 317 A N 2.019 124.873 122.820 0.056 0.000 2.567 317 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 317 A C -0.286 177.501 177.584 0.339 0.000 1.048 317 A CA 0.025 52.108 52.037 0.077 0.000 0.661 317 A CB 0.676 19.729 19.000 0.088 0.000 1.288 317 A HN 2.434 nan 8.150 nan 0.000 0.424 318 G N -0.376 108.586 108.800 0.271 0.000 2.295 318 G HA2 0.505 4.464 3.960 -0.000 0.000 0.195 318 G HA3 0.505 4.464 3.960 -0.000 0.000 0.195 318 G C -0.987 174.073 174.900 0.266 0.000 1.269 318 G CA 0.945 46.221 45.100 0.294 0.000 1.170 318 G HN 2.220 nan 8.290 nan 0.000 0.511 319 D N -0.031 120.497 120.400 0.212 0.000 3.378 319 D HA 0.381 5.021 4.640 -0.000 0.000 0.203 319 D C -0.609 175.763 176.300 0.120 0.000 1.141 319 D CA 1.770 55.850 54.000 0.134 0.000 0.822 319 D CB -0.691 40.197 40.800 0.147 0.000 0.626 319 D HN 1.275 nan 8.370 nan 0.000 0.307 320 D N 0.698 121.165 120.400 0.113 0.000 7.496 320 D HA -0.167 4.473 4.640 -0.000 0.000 0.252 320 D C -0.395 175.979 176.300 0.122 0.000 2.088 320 D CA 0.290 54.360 54.000 0.116 0.000 1.915 320 D CB 0.087 40.950 40.800 0.105 0.000 0.793 320 D HN 0.443 nan 8.370 nan 0.000 0.499 321 L N 2.854 124.152 121.223 0.125 0.000 2.499 321 L HA 0.037 4.377 4.340 -0.000 0.000 0.273 321 L C 1.467 178.405 176.870 0.113 0.000 1.195 321 L CA 0.327 55.246 54.840 0.132 0.000 0.882 321 L CB 0.364 42.494 42.059 0.117 0.000 1.133 321 L HN 0.271 nan 8.230 nan 0.000 0.483 322 K N 3.154 123.626 120.400 0.120 0.000 2.378 322 K HA 0.111 4.431 4.320 -0.000 0.000 0.288 322 K C 0.272 176.909 176.600 0.062 0.000 1.057 322 K CA -0.355 55.972 56.287 0.066 0.000 0.971 322 K CB 0.631 33.141 32.500 0.016 0.000 0.975 322 K HN 0.720 nan 8.250 nan 0.000 0.475 323 S N 2.755 118.481 115.700 0.044 0.000 2.614 323 S HA 0.158 4.628 4.470 -0.000 0.000 0.265 323 S C 1.428 176.043 174.600 0.025 0.000 1.303 323 S CA -0.341 57.884 58.200 0.042 0.000 1.000 323 S CB 1.471 64.692 63.200 0.034 0.000 0.935 323 S HN 0.711 nan 8.310 nan 0.000 0.551 324 G N 0.483 109.302 108.800 0.031 0.000 2.440 324 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 324 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 324 G C 1.345 176.251 174.900 0.010 0.000 1.154 324 G CA 1.109 46.222 45.100 0.023 0.000 0.767 324 G HN 0.730 nan 8.290 nan 0.000 0.552 325 Q N 0.216 120.021 119.800 0.009 0.000 2.124 325 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 325 Q C 2.664 178.673 176.000 0.014 0.000 0.977 325 Q CA 2.074 57.883 55.803 0.009 0.000 0.850 325 Q CB -0.640 28.095 28.738 -0.004 0.000 0.901 325 Q HN 0.424 nan 8.270 nan 0.000 0.429 326 T N 0.522 115.078 114.554 0.004 0.000 2.674 326 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 326 T C 1.517 176.208 174.700 -0.014 0.000 1.039 326 T CA 1.612 63.711 62.100 -0.002 0.000 1.150 326 T CB -0.159 68.704 68.868 -0.008 0.000 0.864 326 T HN 0.330 nan 8.240 nan 0.000 0.427 327 K N 0.838 121.212 120.400 -0.043 0.000 2.001 327 K HA -0.065 4.255 4.320 -0.000 0.000 0.214 327 K C 2.309 178.884 176.600 -0.043 0.000 1.050 327 K CA 1.275 57.509 56.287 -0.089 0.000 0.934 327 K CB -0.622 31.807 32.500 -0.118 0.000 0.718 327 K HN 0.193 nan 8.250 nan 0.000 0.443 328 L N 1.446 122.664 121.223 -0.008 0.000 2.043 328 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 328 L C 2.403 179.307 176.870 0.056 0.000 1.075 328 L CA 1.579 56.430 54.840 0.019 0.000 0.752 328 L CB -0.218 41.863 42.059 0.037 0.000 0.891 328 L HN 0.211 nan 8.230 nan 0.000 0.432 329 K N -0.991 119.464 120.400 0.091 0.000 2.009 329 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 329 K C 2.308 178.974 176.600 0.111 0.000 1.049 329 K CA 1.728 58.122 56.287 0.178 0.000 0.929 329 K CB -0.390 32.208 32.500 0.162 0.000 0.714 329 K HN 0.260 nan 8.250 nan 0.000 0.440 330 S N 0.808 116.537 115.700 0.049 0.000 2.369 330 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 330 S C 2.080 176.688 174.600 0.013 0.000 1.043 330 S CA 1.831 60.041 58.200 0.017 0.000 1.074 330 S CB -0.474 62.706 63.200 -0.034 0.000 0.962 330 S HN 0.115 nan 8.310 nan 0.000 0.433 331 V N 2.265 122.178 119.914 -0.001 0.000 2.282 331 V HA -0.150 3.969 4.120 -0.000 0.000 0.249 331 V C 2.612 178.727 176.094 0.034 0.000 1.057 331 V CA 1.969 64.273 62.300 0.006 0.000 1.032 331 V CB -0.770 31.044 31.823 -0.016 0.000 0.645 331 V HN 0.505 nan 8.190 nan 0.000 0.447 332 L N -0.023 121.205 121.223 0.008 0.000 2.017 332 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 332 L C 2.627 179.451 176.870 -0.076 0.000 1.073 332 L CA 2.618 57.440 54.840 -0.030 0.000 0.745 332 L CB -1.427 40.545 42.059 -0.145 0.000 0.894 332 L HN 0.385 nan 8.230 nan 0.000 0.432 333 A N -0.934 121.827 122.820 -0.098 0.000 1.902 333 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 333 A C 2.157 179.733 177.584 -0.013 0.000 1.181 333 A CA 1.768 53.765 52.037 -0.066 0.000 0.623 333 A CB -0.516 18.517 19.000 0.055 0.000 0.818 333 A HN 0.489 nan 8.150 nan 0.000 0.443 334 Q N -0.832 118.983 119.800 0.024 0.000 2.050 334 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 334 Q C 1.745 177.772 176.000 0.046 0.000 0.980 334 Q CA 2.182 58.005 55.803 0.034 0.000 0.840 334 Q CB -0.614 28.149 28.738 0.042 0.000 0.898 334 Q HN 0.691 nan 8.270 nan 0.000 0.424 335 F N -0.045 119.872 119.950 -0.054 0.000 2.065 335 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 335 F C 1.542 177.311 175.800 -0.052 0.000 1.112 335 F CA 1.562 59.531 58.000 -0.052 0.000 1.212 335 F CB -0.226 38.736 39.000 -0.063 0.000 0.975 335 F HN 0.110 nan 8.300 nan 0.000 0.476 336 L N 0.006 120.955 121.223 -0.456 0.000 1.990 336 L HA -0.267 4.072 4.340 -0.000 0.000 0.213 336 L C 2.451 179.120 176.870 -0.334 0.000 1.072 336 L CA 1.462 55.989 54.840 -0.523 0.000 0.755 336 L CB -1.163 40.743 42.059 -0.254 0.000 0.889 336 L HN 0.116 nan 8.230 nan 0.000 0.432 337 V N -0.172 119.644 119.914 -0.163 0.000 2.343 337 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 337 V C 2.121 178.153 176.094 -0.103 0.000 1.051 337 V CA 1.983 64.236 62.300 -0.078 0.000 1.036 337 V CB -0.578 31.254 31.823 0.015 0.000 0.654 337 V HN 0.428 nan 8.190 nan 0.000 0.451 338 D N 0.465 120.801 120.400 -0.107 0.000 2.182 338 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 338 D C 1.941 178.171 176.300 -0.118 0.000 0.986 338 D CA 1.593 55.547 54.000 -0.078 0.000 0.847 338 D CB -0.201 40.583 40.800 -0.026 0.000 0.942 338 D HN 0.490 nan 8.370 nan 0.000 0.467 339 A N -0.707 121.976 122.820 -0.229 0.000 2.251 339 A HA 0.440 4.760 4.320 -0.000 0.000 0.209 339 A C 1.671 179.149 177.584 -0.177 0.000 1.187 339 A CA 0.909 52.809 52.037 -0.229 0.000 0.823 339 A CB -0.116 18.637 19.000 -0.413 0.000 0.846 339 A HN 0.225 nan 8.150 nan 0.000 0.486 340 G N -0.630 108.076 108.800 -0.157 0.000 2.137 340 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.237 340 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.237 340 G C -0.087 174.718 174.900 -0.157 0.000 1.002 340 G CA 0.181 45.201 45.100 -0.134 0.000 0.702 340 G HN 0.316 nan 8.290 nan 0.000 0.515 341 I N 0.274 120.735 120.570 -0.181 0.000 2.396 341 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 341 I C 0.634 176.665 176.117 -0.142 0.000 0.999 341 I CA -0.713 60.484 61.300 -0.172 0.000 1.310 341 I CB 1.609 39.490 38.000 -0.197 0.000 1.404 341 I HN 0.131 nan 8.210 nan 0.000 0.496 342 K N 7.964 128.271 120.400 -0.154 0.000 2.296 342 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 342 K C -2.556 174.039 176.600 -0.008 0.000 1.088 342 K CA -1.533 54.658 56.287 -0.160 0.000 0.980 342 K CB 0.780 33.089 32.500 -0.319 0.000 1.430 342 K HN 0.220 nan 8.250 nan 0.000 0.441 343 P HA -0.088 nan 4.420 nan 0.000 0.267 343 P C 0.427 177.850 177.300 0.205 0.000 1.205 343 P CA -0.197 63.004 63.100 0.168 0.000 0.765 343 P CB 1.081 32.906 31.700 0.208 0.000 0.828 344 V N 0.671 120.682 119.914 0.161 0.000 3.523 344 V HA 0.243 4.363 4.120 -0.000 0.000 0.255 344 V C 0.357 176.544 176.094 0.154 0.000 1.226 344 V CA 0.770 63.167 62.300 0.163 0.000 1.092 344 V CB -0.240 31.675 31.823 0.154 0.000 0.817 344 V HN 0.576 nan 8.190 nan 0.000 0.458 345 S N -0.360 115.453 115.700 0.187 0.000 2.547 345 S HA 0.788 5.258 4.470 -0.000 0.000 0.270 345 S C -1.234 173.455 174.600 0.148 0.000 1.150 345 S CA -0.650 57.643 58.200 0.156 0.000 0.850 345 S CB 2.049 65.353 63.200 0.172 0.000 1.118 345 S HN 0.266 nan 8.310 nan 0.000 0.461 346 I N 1.580 122.201 120.570 0.084 0.000 2.595 346 I HA 0.437 4.607 4.170 -0.000 0.000 0.276 346 I C -0.062 175.984 176.117 -0.118 0.000 1.109 346 I CA -0.716 60.544 61.300 -0.067 0.000 1.084 346 I CB 1.409 39.413 38.000 0.007 0.000 1.206 346 I HN 0.912 nan 8.210 nan 0.000 0.486 347 A N 4.153 126.893 122.820 -0.134 0.000 2.437 347 A HA 0.593 4.913 4.320 -0.000 0.000 0.303 347 A C 0.155 177.520 177.584 -0.364 0.000 1.324 347 A CA 0.001 51.921 52.037 -0.195 0.000 0.983 347 A CB 0.039 19.091 19.000 0.087 0.000 1.142 347 A HN 0.543 nan 8.150 nan 0.000 0.541 348 S N 1.573 116.951 115.700 -0.537 0.000 2.480 348 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 348 S C -0.952 173.254 174.600 -0.656 0.000 1.180 348 S CA -0.040 57.902 58.200 -0.429 0.000 1.075 348 S CB 0.374 63.410 63.200 -0.274 0.000 0.996 348 S HN 0.561 nan 8.310 nan 0.000 0.487 349 Y N 1.604 121.875 120.300 -0.048 0.000 2.581 349 Y HA 0.631 5.181 4.550 -0.000 0.000 0.345 349 Y C 0.218 176.085 175.900 -0.054 0.000 1.036 349 Y CA -0.993 57.093 58.100 -0.025 0.000 1.042 349 Y CB 1.797 40.258 38.460 0.002 0.000 1.289 349 Y HN 0.804 nan 8.280 nan 0.000 0.471 350 N N 0.341 119.118 118.700 0.129 0.000 4.107 350 N HA 0.248 4.988 4.740 -0.000 0.000 0.213 350 N C -2.204 173.325 175.510 0.032 0.000 1.216 350 N CA -0.722 52.305 53.050 -0.038 0.000 0.925 350 N CB 1.843 40.303 38.487 -0.046 0.000 1.541 350 N HN 0.851 nan 8.380 nan 0.000 0.524 351 H N -0.395 118.701 119.070 0.044 0.000 3.085 351 H HA 0.736 5.292 4.556 -0.000 0.000 0.356 351 H C -1.016 174.326 175.328 0.024 0.000 1.178 351 H CA -0.942 55.134 56.048 0.047 0.000 1.214 351 H CB 1.215 30.997 29.762 0.033 0.000 1.881 351 H HN 0.689 nan 8.280 nan 0.000 0.538 352 L N -0.271 121.069 121.223 0.195 0.000 2.403 352 L HA 0.878 5.218 4.340 -0.000 0.000 0.253 352 L C 0.209 177.101 176.870 0.036 0.000 1.045 352 L CA -0.513 54.398 54.840 0.120 0.000 0.845 352 L CB 1.370 43.496 42.059 0.111 0.000 1.447 352 L HN 1.010 nan 8.230 nan 0.000 0.411 353 G N -0.003 108.785 108.800 -0.021 0.000 3.651 353 G HA2 0.158 4.118 3.960 -0.000 0.000 0.279 353 G HA3 0.158 4.118 3.960 -0.000 0.000 0.279 353 G C 0.194 175.165 174.900 0.118 0.000 1.024 353 G CA -0.281 44.711 45.100 -0.180 0.000 0.813 353 G HN 0.841 nan 8.290 nan 0.000 0.518 354 N N -0.943 117.898 118.700 0.235 0.000 2.448 354 N HA 0.128 4.868 4.740 -0.000 0.000 0.274 354 N C 0.885 176.571 175.510 0.293 0.000 1.239 354 N CA -0.720 52.453 53.050 0.205 0.000 0.982 354 N CB 0.759 39.317 38.487 0.119 0.000 1.199 354 N HN -0.139 nan 8.380 nan 0.000 0.576 355 N N -0.003 118.801 118.700 0.173 0.000 2.289 355 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 355 N C 1.063 176.655 175.510 0.136 0.000 1.016 355 N CA 1.062 54.215 53.050 0.171 0.000 0.872 355 N CB -0.357 38.194 38.487 0.107 0.000 0.973 355 N HN 0.610 nan 8.380 nan 0.000 0.433 356 D N -0.701 119.768 120.400 0.115 0.000 2.087 356 D HA -0.087 4.552 4.640 -0.000 0.000 0.192 356 D C 1.906 178.264 176.300 0.095 0.000 0.993 356 D CA 1.759 55.812 54.000 0.089 0.000 0.828 356 D CB -0.887 39.964 40.800 0.085 0.000 0.968 356 D HN 0.333 nan 8.370 nan 0.000 0.448 357 G N -1.500 107.401 108.800 0.169 0.000 2.443 357 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 357 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 357 G C 1.571 176.487 174.900 0.028 0.000 1.131 357 G CA 0.755 45.980 45.100 0.207 0.000 0.775 357 G HN 0.344 nan 8.290 nan 0.000 0.547 358 Y N 1.829 121.889 120.300 -0.401 0.000 2.242 358 Y HA -0.093 4.457 4.550 -0.000 0.000 0.291 358 Y C 2.471 178.127 175.900 -0.407 0.000 1.137 358 Y CA 1.363 58.868 58.100 -0.990 0.000 1.181 358 Y CB -0.391 37.608 38.460 -0.769 0.000 0.989 358 Y HN 0.287 nan 8.280 nan 0.000 0.527 359 N N 0.655 119.220 118.700 -0.225 0.000 2.188 359 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 359 N C 0.983 176.407 175.510 -0.143 0.000 1.018 359 N CA 1.258 54.189 53.050 -0.198 0.000 0.858 359 N CB -0.269 38.188 38.487 -0.050 0.000 0.989 359 N HN 0.452 nan 8.380 nan 0.000 0.426 360 L N 0.750 121.928 121.223 -0.074 0.000 2.779 360 L HA 0.170 4.510 4.340 -0.000 0.000 0.239 360 L C 0.808 177.659 176.870 -0.032 0.000 1.245 360 L CA -0.317 54.510 54.840 -0.022 0.000 1.064 360 L CB -0.077 42.003 42.059 0.034 0.000 1.350 360 L HN 0.015 nan 8.230 nan 0.000 0.455 381 I N 1.965 122.425 120.570 -0.183 0.000 2.394 381 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 381 I C 2.764 178.847 176.117 -0.056 0.000 1.136 381 I CA 1.797 62.911 61.300 -0.310 0.000 1.425 381 I CB -0.046 37.616 38.000 -0.564 0.000 1.079 381 I HN 0.341 nan 8.210 nan 0.000 0.425 382 A N 0.585 123.374 122.820 -0.052 0.000 1.972 382 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 382 A C 2.429 180.028 177.584 0.025 0.000 1.169 382 A CA 1.963 53.993 52.037 -0.011 0.000 0.635 382 A CB -0.633 18.348 19.000 -0.032 0.000 0.810 382 A HN 0.524 nan 8.150 nan 0.000 0.446 383 S N -0.971 114.745 115.700 0.026 0.000 2.489 383 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 383 S C 0.633 175.262 174.600 0.048 0.000 0.995 383 S CA 0.453 58.671 58.200 0.030 0.000 0.934 383 S CB -0.165 63.045 63.200 0.017 0.000 0.771 383 S HN 0.419 nan 8.310 nan 0.000 0.522 384 N N 1.937 120.693 118.700 0.093 0.000 2.623 384 N HA 0.178 4.918 4.740 -0.000 0.000 0.256 384 N C -0.836 174.748 175.510 0.123 0.000 1.045 384 N CA -0.112 52.997 53.050 0.099 0.000 0.863 384 N CB 1.627 40.180 38.487 0.109 0.000 1.182 384 N HN 0.346 nan 8.380 nan 0.000 0.523 385 D N 2.742 123.191 120.400 0.082 0.000 2.340 385 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 385 D C 1.576 177.892 176.300 0.027 0.000 1.039 385 D CA 0.144 54.189 54.000 0.075 0.000 0.866 385 D CB 0.299 41.144 40.800 0.075 0.000 0.913 385 D HN 0.501 nan 8.370 nan 0.000 0.523 386 I N -0.018 120.552 120.570 -0.002 0.000 2.286 386 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 386 I C 2.293 178.350 176.117 -0.101 0.000 1.104 386 I CA 0.778 62.055 61.300 -0.037 0.000 1.397 386 I CB -0.092 37.883 38.000 -0.040 0.000 1.072 386 I HN -0.026 nan 8.210 nan 0.000 0.417 387 L N -0.884 120.232 121.223 -0.178 0.000 2.145 387 L HA -0.017 4.323 4.340 -0.000 0.000 0.201 387 L C 0.266 176.834 176.870 -0.504 0.000 1.075 387 L CA 0.656 55.255 54.840 -0.401 0.000 0.773 387 L CB -0.297 41.393 42.059 -0.615 0.000 0.936 387 L HN 0.112 nan 8.230 nan 0.000 0.451 388 Y N 1.602 121.889 120.300 -0.020 0.000 2.491 388 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 388 Y C -0.075 175.819 175.900 -0.010 0.000 0.969 388 Y CA -1.040 57.049 58.100 -0.018 0.000 1.241 388 Y CB 0.331 38.778 38.460 -0.022 0.000 1.105 388 Y HN 0.235 nan 8.280 nan 0.000 0.503 389 N N -1.151 117.607 118.700 0.098 0.000 3.344 389 N HA 0.273 5.013 4.740 -0.000 0.000 0.296 389 N C -0.845 174.694 175.510 0.048 0.000 1.571 389 N CA -0.965 52.122 53.050 0.062 0.000 0.844 389 N CB 0.631 39.136 38.487 0.030 0.000 1.718 389 N HN 0.092 nan 8.380 nan 0.000 0.589 390 D N -1.213 119.206 120.400 0.031 0.000 2.349 390 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 390 D C 0.622 176.931 176.300 0.016 0.000 1.029 390 D CA 0.575 54.590 54.000 0.024 0.000 0.879 390 D CB 0.291 41.103 40.800 0.019 0.000 0.906 390 D HN 0.387 nan 8.370 nan 0.000 0.528 391 K N -0.251 120.155 120.400 0.010 0.000 2.262 391 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 391 K C 1.490 178.089 176.600 -0.002 0.000 1.058 391 K CA 0.450 56.738 56.287 0.002 0.000 0.974 391 K CB 0.453 32.950 32.500 -0.005 0.000 0.910 391 K HN 0.163 nan 8.250 nan 0.000 0.484 392 L N -2.916 118.302 121.223 -0.009 0.000 2.766 392 L HA 0.502 4.842 4.340 -0.000 0.000 0.242 392 L C 0.223 177.092 176.870 -0.002 0.000 1.136 392 L CA -0.443 54.386 54.840 -0.019 0.000 0.933 392 L CB 1.039 43.066 42.059 -0.053 0.000 1.241 392 L HN 0.065 nan 8.230 nan 0.000 0.522 393 G N 1.504 110.320 108.800 0.027 0.000 2.931 393 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.675 393 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.675 393 G C -0.500 174.490 174.900 0.150 0.000 1.339 393 G CA -0.122 45.020 45.100 0.070 0.000 0.866 393 G HN 0.180 nan 8.290 nan 0.000 0.616 394 K N 0.285 120.776 120.400 0.152 0.000 2.413 394 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 394 K C 0.683 177.331 176.600 0.081 0.000 1.041 394 K CA 0.079 56.476 56.287 0.184 0.000 1.082 394 K CB 0.077 32.630 32.500 0.088 0.000 0.871 394 K HN 0.451 nan 8.250 nan 0.000 0.535 395 K N 0.381 120.828 120.400 0.078 0.000 2.340 395 K HA 0.436 4.756 4.320 -0.000 0.000 0.244 395 K C -1.291 175.283 176.600 -0.044 0.000 0.973 395 K CA -1.036 55.224 56.287 -0.045 0.000 0.828 395 K CB 2.742 35.225 32.500 -0.029 0.000 1.226 395 K HN -0.223 nan 8.250 nan 0.000 0.437 396 V N 1.906 121.709 119.914 -0.185 0.000 2.357 396 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 396 V C -0.936 175.008 176.094 -0.249 0.000 1.015 396 V CA -0.856 61.335 62.300 -0.182 0.000 0.827 396 V CB 1.241 32.886 31.823 -0.297 0.000 1.018 396 V HN 0.704 nan 8.190 nan 0.000 0.432 397 D N 5.098 125.459 120.400 -0.065 0.000 2.349 397 D HA 0.115 4.754 4.640 -0.000 0.000 0.266 397 D C 0.090 176.435 176.300 0.075 0.000 1.293 397 D CA 0.362 54.363 54.000 0.003 0.000 0.926 397 D CB 0.024 40.852 40.800 0.046 0.000 1.090 397 D HN 0.842 nan 8.370 nan 0.000 0.502 398 H N 1.020 120.080 119.070 -0.018 0.000 2.667 398 H HA 0.561 5.117 4.556 -0.000 0.000 0.353 398 H C -0.536 174.743 175.328 -0.081 0.000 1.072 398 H CA -1.359 54.658 56.048 -0.051 0.000 1.214 398 H CB 0.596 30.329 29.762 -0.048 0.000 1.600 398 H HN 0.385 nan 8.280 nan 0.000 0.527 399 C N 3.421 122.685 119.300 -0.061 0.000 2.435 399 C HA 0.788 5.248 4.460 -0.000 0.000 0.333 399 C C -0.128 174.680 174.990 -0.303 0.000 1.202 399 C CA -0.843 58.073 59.018 -0.171 0.000 1.830 399 C CB -0.128 27.527 27.740 -0.141 0.000 2.326 399 C HN 0.841 nan 8.230 nan 0.000 0.507 400 I N 3.236 123.648 120.570 -0.264 0.000 2.410 400 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 400 I C -0.666 175.340 176.117 -0.185 0.000 1.009 400 I CA -0.417 60.729 61.300 -0.257 0.000 1.111 400 I CB 1.798 39.677 38.000 -0.202 0.000 1.262 400 I HN 0.554 nan 8.210 nan 0.000 0.443 401 V N 7.579 127.377 119.914 -0.194 0.000 2.448 401 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 401 V C -0.164 175.955 176.094 0.041 0.000 1.025 401 V CA -0.433 61.849 62.300 -0.031 0.000 0.859 401 V CB 2.262 34.148 31.823 0.105 0.000 0.988 401 V HN 0.484 nan 8.190 nan 0.000 0.431 402 I N 5.468 126.077 120.570 0.064 0.000 2.448 402 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 402 I C -0.284 175.916 176.117 0.139 0.000 1.027 402 I CA -0.615 60.742 61.300 0.095 0.000 1.111 402 I CB 1.407 39.447 38.000 0.067 0.000 1.236 402 I HN 0.395 nan 8.210 nan 0.000 0.452 403 K N 4.441 124.958 120.400 0.194 0.000 2.118 403 K HA 0.406 4.725 4.320 -0.000 0.000 0.254 403 K C -1.117 175.646 176.600 0.271 0.000 0.961 403 K CA -0.866 55.546 56.287 0.208 0.000 0.876 403 K CB 2.400 35.003 32.500 0.173 0.000 1.077 403 K HN 0.364 nan 8.250 nan 0.000 0.440 404 Y N 2.574 122.939 120.300 0.108 0.000 2.369 404 Y HA 0.272 4.822 4.550 -0.000 0.000 0.337 404 Y C -0.764 175.175 175.900 0.064 0.000 0.961 404 Y CA -0.703 57.465 58.100 0.114 0.000 1.186 404 Y CB 0.800 39.348 38.460 0.146 0.000 1.139 404 Y HN 0.311 nan 8.280 nan 0.000 0.494 405 M N 7.281 126.641 119.600 -0.400 0.000 2.065 405 M HA 0.198 4.678 4.480 -0.000 0.000 0.308 405 M C 0.991 176.976 176.300 -0.525 0.000 0.939 405 M CA -0.618 54.436 55.300 -0.411 0.000 0.890 405 M CB 1.334 33.748 32.600 -0.310 0.000 1.383 405 M HN 0.673 nan 8.290 nan 0.000 0.381 406 K N 2.296 122.233 120.400 -0.771 0.000 2.097 406 K HA -0.152 4.168 4.320 -0.000 0.000 0.214 406 K C -1.046 175.405 176.600 -0.248 0.000 1.052 406 K CA 2.011 57.975 56.287 -0.539 0.000 0.932 406 K CB -1.038 31.259 32.500 -0.337 0.000 0.716 406 K HN 0.348 nan 8.250 nan 0.000 0.455 407 P HA -0.050 nan 4.420 nan 0.000 0.236 407 P C 0.951 178.207 177.300 -0.073 0.000 1.172 407 P CA 0.528 63.564 63.100 -0.106 0.000 0.759 407 P CB 0.153 31.799 31.700 -0.090 0.000 0.843 408 V N -2.275 117.591 119.914 -0.080 0.000 3.052 408 V HA 0.176 4.296 4.120 -0.000 0.000 0.254 408 V C 1.567 177.652 176.094 -0.014 0.000 1.100 408 V CA 1.100 63.390 62.300 -0.017 0.000 1.112 408 V CB -1.341 30.509 31.823 0.044 0.000 0.738 408 V HN 0.344 nan 8.190 nan 0.000 0.469 409 G N 1.154 109.932 108.800 -0.038 0.000 2.569 409 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.259 409 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.259 409 G C 0.500 175.410 174.900 0.016 0.000 1.263 409 G CA 0.542 45.635 45.100 -0.012 0.000 0.928 409 G HN 0.405 nan 8.290 nan 0.000 0.572 410 D N 0.328 120.740 120.400 0.020 0.000 2.218 410 D HA 0.047 4.687 4.640 -0.000 0.000 0.204 410 D C 1.685 178.002 176.300 0.028 0.000 0.976 410 D CA 1.581 55.599 54.000 0.030 0.000 0.853 410 D CB -0.190 40.622 40.800 0.021 0.000 0.939 410 D HN 0.624 nan 8.370 nan 0.000 0.481 411 S N -0.123 115.590 115.700 0.021 0.000 2.537 411 S HA 0.078 4.548 4.470 -0.000 0.000 0.286 411 S C -0.176 174.431 174.600 0.012 0.000 1.299 411 S CA -0.358 57.853 58.200 0.018 0.000 1.067 411 S CB 0.321 63.532 63.200 0.019 0.000 0.864 411 S HN 0.241 nan 8.310 nan 0.000 0.494 412 K N 3.728 124.124 120.400 -0.007 0.000 2.316 412 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 412 K C -1.742 174.790 176.600 -0.114 0.000 0.934 412 K CA -0.812 55.450 56.287 -0.042 0.000 0.802 412 K CB 1.556 34.042 32.500 -0.023 0.000 1.171 412 K HN 0.452 nan 8.250 nan 0.000 0.426 413 V N 2.788 122.559 119.914 -0.238 0.000 2.378 413 V HA 0.599 4.719 4.120 -0.000 0.000 0.288 413 V C -0.490 175.372 176.094 -0.387 0.000 1.016 413 V CA -0.770 61.318 62.300 -0.354 0.000 0.840 413 V CB 0.964 32.532 31.823 -0.424 0.000 0.994 413 V HN 0.896 nan 8.190 nan 0.000 0.431 414 A N 6.110 128.743 122.820 -0.312 0.000 2.355 414 A HA 0.993 5.313 4.320 -0.000 0.000 0.324 414 A C -0.667 176.789 177.584 -0.214 0.000 1.117 414 A CA -0.674 51.243 52.037 -0.200 0.000 0.785 414 A CB 1.970 20.903 19.000 -0.112 0.000 1.254 414 A HN 0.807 nan 8.150 nan 0.000 0.453 415 M N 2.260 121.824 119.600 -0.059 0.000 2.277 415 M HA 0.342 4.822 4.480 -0.000 0.000 0.282 415 M C -2.332 174.028 176.300 0.099 0.000 1.074 415 M CA -0.393 54.932 55.300 0.041 0.000 0.954 415 M CB 1.948 34.620 32.600 0.120 0.000 1.672 415 M HN 0.741 nan 8.290 nan 0.000 0.471 416 D N 3.485 123.922 120.400 0.062 0.000 2.649 416 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 416 D C -1.430 174.821 176.300 -0.082 0.000 1.112 416 D CA -0.206 53.759 54.000 -0.058 0.000 0.850 416 D CB 2.452 43.176 40.800 -0.126 0.000 1.399 416 D HN 0.604 nan 8.370 nan 0.000 0.503 417 E N 1.300 121.413 120.200 -0.145 0.000 2.199 417 E HA 0.391 4.741 4.350 -0.000 0.000 0.269 417 E C -1.347 175.128 176.600 -0.208 0.000 0.899 417 E CA -0.682 55.687 56.400 -0.052 0.000 0.772 417 E CB 1.257 31.005 29.700 0.081 0.000 1.155 417 E HN 0.287 nan 8.360 nan 0.000 0.408 418 Y N 2.720 123.116 120.300 0.160 0.000 2.328 418 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 418 Y C -1.041 174.997 175.900 0.231 0.000 0.960 418 Y CA -0.873 57.329 58.100 0.170 0.000 1.134 418 Y CB 1.198 39.740 38.460 0.136 0.000 1.166 418 Y HN 0.473 nan 8.280 nan 0.000 0.464 419 Y N 2.833 123.259 120.300 0.210 0.000 2.356 419 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 419 Y C -0.673 175.341 175.900 0.189 0.000 0.958 419 Y CA -0.916 57.282 58.100 0.163 0.000 1.196 419 Y CB 0.910 39.426 38.460 0.094 0.000 1.137 419 Y HN 0.571 nan 8.280 nan 0.000 0.485 420 S N 4.089 119.724 115.700 -0.108 0.000 2.600 420 S HA 0.462 4.932 4.470 -0.000 0.000 0.300 420 S C -1.036 173.444 174.600 -0.200 0.000 1.087 420 S CA -1.113 57.026 58.200 -0.101 0.000 0.965 420 S CB 1.648 64.835 63.200 -0.021 0.000 1.089 420 S HN 0.627 nan 8.310 nan 0.000 0.496 421 E N 1.107 121.199 120.200 -0.179 0.000 2.283 421 E HA 0.457 4.807 4.350 -0.000 0.000 0.278 421 E C -0.699 175.743 176.600 -0.262 0.000 1.027 421 E CA -0.252 55.961 56.400 -0.312 0.000 0.843 421 E CB 0.817 30.368 29.700 -0.248 0.000 1.062 421 E HN 0.356 nan 8.360 nan 0.000 0.401 422 L N 2.098 123.138 121.223 -0.305 0.000 2.341 422 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 422 L C 0.369 177.124 176.870 -0.191 0.000 1.022 422 L CA -1.374 53.346 54.840 -0.199 0.000 0.844 422 L CB 0.812 42.781 42.059 -0.151 0.000 1.436 422 L HN 0.538 nan 8.230 nan 0.000 0.483 423 M N -0.040 119.479 119.600 -0.135 0.000 2.226 423 M HA 0.320 4.800 4.480 -0.000 0.000 0.324 423 M C 0.075 176.312 176.300 -0.105 0.000 1.112 423 M CA -0.095 55.139 55.300 -0.112 0.000 1.176 423 M CB 0.315 32.867 32.600 -0.081 0.000 1.430 423 M HN 0.424 nan 8.290 nan 0.000 0.462 424 L N 1.669 122.840 121.223 -0.087 0.000 3.678 424 L HA -0.270 4.070 4.340 -0.000 0.000 0.425 424 L C 0.943 177.770 176.870 -0.072 0.000 1.240 424 L CA 0.779 55.579 54.840 -0.066 0.000 0.876 424 L CB -2.645 39.386 42.059 -0.046 0.000 1.766 424 L HN 1.344 nan 8.230 nan 0.000 0.917 425 G N -1.858 106.876 108.800 -0.111 0.000 2.179 425 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 425 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 425 G C 0.600 175.390 174.900 -0.184 0.000 0.977 425 G CA 0.177 45.209 45.100 -0.114 0.000 0.641 425 G HN 1.099 nan 8.290 nan 0.000 0.533 426 G N -1.026 107.645 108.800 -0.215 0.000 2.572 426 G HA2 0.596 4.555 3.960 -0.000 0.000 0.261 426 G HA3 0.596 4.555 3.960 -0.000 0.000 0.261 426 G C -0.457 174.163 174.900 -0.467 0.000 1.197 426 G CA -0.038 44.945 45.100 -0.196 0.000 0.870 426 G HN 0.593 nan 8.290 nan 0.000 0.548 427 H N -1.310 117.720 119.070 -0.067 0.000 2.946 427 H HA 0.491 5.047 4.556 -0.000 0.000 0.365 427 H C -0.437 174.838 175.328 -0.087 0.000 1.197 427 H CA -0.720 55.229 56.048 -0.165 0.000 1.131 427 H CB 2.222 31.852 29.762 -0.220 0.000 1.849 427 H HN 0.561 nan 8.280 nan 0.000 0.555 428 N N 0.930 119.638 118.700 0.012 0.000 2.310 428 N HA 0.289 5.029 4.740 -0.000 0.000 0.292 428 N C -1.510 174.097 175.510 0.161 0.000 1.049 428 N CA -0.576 52.518 53.050 0.073 0.000 0.849 428 N CB 1.830 40.331 38.487 0.023 0.000 1.532 428 N HN 0.465 nan 8.380 nan 0.000 0.479 429 R N 5.288 125.927 120.500 0.233 0.000 2.409 429 R HA 0.473 4.813 4.340 -0.000 0.000 0.313 429 R C -1.277 175.157 176.300 0.223 0.000 0.953 429 R CA -0.427 55.851 56.100 0.297 0.000 0.849 429 R CB 0.779 31.262 30.300 0.305 0.000 1.171 429 R HN 0.540 nan 8.270 nan 0.000 0.458 430 I N 2.595 123.322 120.570 0.262 0.000 2.433 430 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 430 I C -0.447 175.840 176.117 0.285 0.000 1.001 430 I CA -0.710 60.739 61.300 0.247 0.000 1.119 430 I CB 2.384 40.530 38.000 0.244 0.000 1.289 430 I HN 0.529 nan 8.210 nan 0.000 0.438 431 S N 6.748 122.576 115.700 0.213 0.000 2.519 431 S HA 0.631 5.101 4.470 -0.000 0.000 0.309 431 S C -0.454 174.262 174.600 0.194 0.000 1.100 431 S CA -0.539 57.777 58.200 0.193 0.000 1.059 431 S CB 1.569 64.853 63.200 0.140 0.000 1.008 431 S HN 0.351 nan 8.310 nan 0.000 0.478 432 I N 3.024 123.718 120.570 0.207 0.000 2.382 432 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 432 I C -0.526 175.693 176.117 0.170 0.000 1.002 432 I CA -0.499 60.912 61.300 0.185 0.000 1.135 432 I CB 1.236 39.355 38.000 0.199 0.000 1.288 432 I HN 0.644 nan 8.210 nan 0.000 0.448 433 H N 6.388 125.494 119.070 0.060 0.000 2.459 433 H HA 0.472 5.028 4.556 -0.000 0.000 0.332 433 H C -0.877 174.469 175.328 0.029 0.000 1.094 433 H CA -0.341 55.729 56.048 0.038 0.000 1.224 433 H CB 1.115 30.895 29.762 0.030 0.000 1.449 433 H HN 0.463 nan 8.280 nan 0.000 0.484 434 N N 3.928 122.491 118.700 -0.229 0.000 2.310 434 N HA 0.342 5.082 4.740 -0.000 0.000 0.292 434 N C -1.927 173.482 175.510 -0.168 0.000 1.049 434 N CA -0.402 52.580 53.050 -0.113 0.000 0.849 434 N CB 1.967 40.415 38.487 -0.065 0.000 1.532 434 N HN 0.326 nan 8.380 nan 0.000 0.479 435 V N 2.593 122.473 119.914 -0.057 0.000 2.623 435 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 435 V C -0.201 175.893 176.094 0.000 0.000 1.054 435 V CA -0.675 61.602 62.300 -0.039 0.000 0.882 435 V CB 1.126 32.959 31.823 0.017 0.000 1.002 435 V HN 0.973 nan 8.190 nan 0.000 0.424 436 C N 1.860 121.159 119.300 -0.001 0.000 3.197 436 C HA 0.511 4.971 4.460 -0.000 0.000 0.343 436 C C -0.944 174.058 174.990 0.019 0.000 1.291 436 C CA -0.912 58.117 59.018 0.019 0.000 1.191 436 C CB 1.427 29.184 27.740 0.027 0.000 1.444 436 C HN 0.850 nan 8.230 nan 0.000 0.468 437 E N 1.238 121.455 120.200 0.029 0.000 2.104 437 E HA 0.088 4.438 4.350 -0.000 0.000 0.278 437 E C 0.159 176.778 176.600 0.032 0.000 1.127 437 E CA 0.180 56.597 56.400 0.028 0.000 0.897 437 E CB 1.074 30.792 29.700 0.029 0.000 1.043 437 E HN 0.633 nan 8.360 nan 0.000 0.410 438 D N 1.809 122.227 120.400 0.030 0.000 2.133 438 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 438 D C 1.468 177.793 176.300 0.041 0.000 1.001 438 D CA 1.517 55.538 54.000 0.036 0.000 0.844 438 D CB 0.203 41.026 40.800 0.038 0.000 0.944 438 D HN 0.232 nan 8.370 nan 0.000 0.447 439 S N -0.703 115.018 115.700 0.034 0.000 2.442 439 S HA -0.045 4.425 4.470 -0.000 0.000 0.236 439 S C 1.890 176.512 174.600 0.036 0.000 1.007 439 S CA 0.346 58.565 58.200 0.030 0.000 0.965 439 S CB -0.071 63.138 63.200 0.016 0.000 0.773 439 S HN 0.318 nan 8.310 nan 0.000 0.504 440 L N 0.433 121.680 121.223 0.040 0.000 2.478 440 L HA 0.130 4.469 4.340 -0.000 0.000 0.223 440 L C 1.841 178.755 176.870 0.073 0.000 1.140 440 L CA 0.538 55.409 54.840 0.051 0.000 0.842 440 L CB -0.243 41.845 42.059 0.049 0.000 0.953 440 L HN 0.315 nan 8.230 nan 0.000 0.452 441 L N -0.911 120.355 121.223 0.071 0.000 2.221 441 L HA 0.061 4.401 4.340 -0.000 0.000 0.202 441 L C 2.729 179.656 176.870 0.095 0.000 1.074 441 L CA 0.681 55.573 54.840 0.087 0.000 0.795 441 L CB -0.257 41.847 42.059 0.077 0.000 0.960 441 L HN 0.169 nan 8.230 nan 0.000 0.458 442 A N -0.330 122.537 122.820 0.078 0.000 1.930 442 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 442 A C 2.254 179.877 177.584 0.066 0.000 1.175 442 A CA 2.143 54.226 52.037 0.076 0.000 0.627 442 A CB -0.736 18.299 19.000 0.058 0.000 0.815 442 A HN 0.349 nan 8.150 nan 0.000 0.443 443 T N 0.687 115.277 114.554 0.060 0.000 2.708 443 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 443 T C -0.298 174.443 174.700 0.069 0.000 1.037 443 T CA 1.601 63.735 62.100 0.058 0.000 1.146 443 T CB -1.004 67.898 68.868 0.057 0.000 0.865 443 T HN 0.499 nan 8.240 nan 0.000 0.435 444 P HA 0.039 nan 4.420 nan 0.000 0.221 444 P C 1.731 179.055 177.300 0.040 0.000 1.150 444 P CA 0.715 63.867 63.100 0.088 0.000 0.800 444 P CB -0.131 31.651 31.700 0.136 0.000 0.787 445 L N -0.922 120.346 121.223 0.074 0.000 2.156 445 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 445 L C 2.478 179.276 176.870 -0.120 0.000 1.095 445 L CA 1.168 56.046 54.840 0.063 0.000 0.770 445 L CB -0.554 41.639 42.059 0.222 0.000 0.914 445 L HN -0.232 nan 8.230 nan 0.000 0.439 446 I N -0.199 120.345 120.570 -0.044 0.000 2.315 446 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 446 I C 2.303 178.369 176.117 -0.085 0.000 1.117 446 I CA 1.326 62.588 61.300 -0.065 0.000 1.404 446 I CB -0.137 37.854 38.000 -0.014 0.000 1.071 446 I HN 0.249 nan 8.210 nan 0.000 0.419 447 I N 0.536 121.082 120.570 -0.039 0.000 2.286 447 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 447 I C 1.988 178.029 176.117 -0.127 0.000 1.115 447 I CA 1.277 62.581 61.300 0.006 0.000 1.392 447 I CB -0.464 37.484 38.000 -0.086 0.000 1.065 447 I HN 0.239 nan 8.210 nan 0.000 0.418 448 D N 0.899 121.109 120.400 -0.316 0.000 2.097 448 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 448 D C 2.352 178.128 176.300 -0.875 0.000 0.984 448 D CA 1.204 54.837 54.000 -0.612 0.000 0.826 448 D CB -0.280 40.005 40.800 -0.857 0.000 0.973 448 D HN 0.265 nan 8.370 nan 0.000 0.460 449 L N 0.213 120.927 121.223 -0.848 0.000 2.083 449 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 449 L C 2.473 179.184 176.870 -0.266 0.000 1.083 449 L CA 0.662 55.154 54.840 -0.579 0.000 0.752 449 L CB -0.262 41.613 42.059 -0.307 0.000 0.899 449 L HN 0.055 nan 8.230 nan 0.000 0.433 450 L N -1.481 119.632 121.223 -0.183 0.000 2.044 450 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 450 L C 2.476 179.344 176.870 -0.004 0.000 1.075 450 L CA 0.643 55.417 54.840 -0.111 0.000 0.747 450 L CB -0.513 41.430 42.059 -0.193 0.000 0.903 450 L HN 0.010 nan 8.230 nan 0.000 0.435 451 V N -0.524 119.429 119.914 0.066 0.000 2.343 451 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 451 V C 2.527 178.692 176.094 0.120 0.000 1.051 451 V CA 1.461 63.839 62.300 0.130 0.000 1.036 451 V CB -0.402 31.463 31.823 0.070 0.000 0.654 451 V HN 0.375 nan 8.190 nan 0.000 0.451 452 M N -0.592 119.020 119.600 0.019 0.000 2.319 452 M HA -0.068 4.411 4.480 -0.000 0.000 0.265 452 M C 2.181 178.604 176.300 0.205 0.000 1.068 452 M CA 1.461 56.833 55.300 0.120 0.000 1.118 452 M CB -1.526 31.100 32.600 0.043 0.000 1.395 452 M HN 0.361 nan 8.290 nan 0.000 0.435 453 T N 0.150 114.781 114.554 0.129 0.000 2.812 453 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 453 T C 1.838 176.687 174.700 0.248 0.000 1.042 453 T CA 1.138 63.353 62.100 0.191 0.000 1.140 453 T CB -0.009 68.933 68.868 0.123 0.000 0.870 453 T HN 0.311 nan 8.240 nan 0.000 0.445 454 E N 0.800 121.114 120.200 0.190 0.000 2.051 454 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 454 E C 1.968 178.705 176.600 0.228 0.000 0.991 454 E CA 1.059 57.565 56.400 0.177 0.000 0.799 454 E CB -0.421 29.366 29.700 0.146 0.000 0.748 454 E HN 0.473 nan 8.360 nan 0.000 0.449 455 F N 1.114 121.153 119.950 0.148 0.000 2.091 455 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 455 F C 2.605 178.560 175.800 0.258 0.000 1.103 455 F CA 1.826 59.922 58.000 0.160 0.000 1.228 455 F CB -0.586 38.493 39.000 0.132 0.000 0.984 455 F HN 0.118 nan 8.300 nan 0.000 0.477 456 C N 0.198 119.753 119.300 0.425 0.000 2.422 456 C HA -0.182 4.278 4.460 -0.000 0.000 0.279 456 C C 2.923 178.275 174.990 0.603 0.000 1.305 456 C CA 1.729 61.093 59.018 0.577 0.000 1.757 456 C CB -1.674 26.389 27.740 0.539 0.000 1.962 456 C HN 0.723 nan 8.230 nan 0.000 0.499 457 T N -0.786 114.013 114.554 0.409 0.000 2.849 457 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 457 T C 1.620 176.351 174.700 0.052 0.000 1.066 457 T CA 1.149 63.350 62.100 0.169 0.000 1.130 457 T CB -0.430 68.458 68.868 0.034 0.000 0.864 457 T HN 0.591 nan 8.240 nan 0.000 0.481 458 R N 0.460 120.963 120.500 0.004 0.000 2.320 458 R HA 0.329 4.669 4.340 -0.000 0.000 0.211 458 R C -0.412 175.828 176.300 -0.101 0.000 0.931 458 R CA -0.139 55.910 56.100 -0.086 0.000 1.071 458 R CB 0.333 30.544 30.300 -0.147 0.000 1.025 458 R HN 0.300 nan 8.270 nan 0.000 0.495 459 V N 1.419 121.336 119.914 0.006 0.000 2.398 459 V HA 0.257 4.377 4.120 -0.000 0.000 0.286 459 V C -0.031 176.066 176.094 0.005 0.000 1.026 459 V CA -0.496 61.837 62.300 0.054 0.000 0.868 459 V CB 1.637 33.638 31.823 0.298 0.000 0.982 459 V HN 0.217 nan 8.190 nan 0.000 0.443 460 S N 4.620 120.352 115.700 0.054 0.000 2.632 460 S HA 0.951 5.421 4.470 -0.000 0.000 0.289 460 S C -1.053 173.710 174.600 0.271 0.000 1.115 460 S CA -0.769 57.462 58.200 0.051 0.000 0.889 460 S CB 2.311 65.495 63.200 -0.027 0.000 1.116 460 S HN 0.905 nan 8.310 nan 0.000 0.486 461 Y N -1.425 118.952 120.300 0.128 0.000 2.744 461 Y HA 0.835 5.385 4.550 -0.000 0.000 0.330 461 Y C -1.703 174.118 175.900 -0.131 0.000 1.263 461 Y CA -1.261 56.805 58.100 -0.057 0.000 1.065 461 Y CB 1.157 39.254 38.460 -0.605 0.000 1.306 461 Y HN 0.990 nan 8.280 nan 0.000 0.459 462 K N 0.655 120.951 120.400 -0.174 0.000 2.575 462 K HA 0.392 4.712 4.320 -0.000 0.000 0.255 462 K C -2.187 174.397 176.600 -0.027 0.000 0.953 462 K CA -1.101 55.014 56.287 -0.286 0.000 0.840 462 K CB 2.266 34.308 32.500 -0.764 0.000 1.303 462 K HN 0.782 nan 8.250 nan 0.000 0.438 463 K N 1.572 121.985 120.400 0.022 0.000 2.276 463 K HA 0.273 4.592 4.320 -0.000 0.000 0.283 463 K C -0.300 176.170 176.600 -0.216 0.000 1.044 463 K CA -0.898 55.259 56.287 -0.216 0.000 0.944 463 K CB 1.299 33.658 32.500 -0.236 0.000 1.012 463 K HN 0.282 nan 8.250 nan 0.000 0.472 464 V N 3.245 123.012 119.914 -0.246 0.000 2.470 464 V HA -0.036 4.084 4.120 -0.000 0.000 0.276 464 V C 0.094 176.107 176.094 -0.136 0.000 1.040 464 V CA -0.273 61.931 62.300 -0.161 0.000 1.008 464 V CB 0.694 32.444 31.823 -0.121 0.000 0.990 464 V HN 0.836 nan 8.190 nan 0.000 0.477 465 D N 7.224 127.563 120.400 -0.101 0.000 2.339 465 D HA 0.254 4.894 4.640 -0.000 0.000 0.241 465 D C -1.430 174.834 176.300 -0.060 0.000 1.183 465 D CA -2.064 51.891 54.000 -0.076 0.000 0.859 465 D CB 1.982 42.744 40.800 -0.062 0.000 1.067 465 D HN 0.213 nan 8.370 nan 0.000 0.484 466 P HA -0.194 nan 4.420 nan 0.000 0.216 466 P C 1.481 178.762 177.300 -0.032 0.000 1.157 466 P CA 0.682 63.758 63.100 -0.041 0.000 0.880 466 P CB 0.401 32.079 31.700 -0.037 0.000 0.791 467 V N -0.830 119.066 119.914 -0.030 0.000 2.302 467 V HA -0.113 4.007 4.120 -0.000 0.000 0.243 467 V C 1.416 177.495 176.094 -0.025 0.000 1.036 467 V CA 1.120 63.406 62.300 -0.024 0.000 1.020 467 V CB -0.767 31.043 31.823 -0.021 0.000 0.657 467 V HN 0.054 nan 8.190 nan 0.000 0.453 468 K N 0.613 120.995 120.400 -0.030 0.000 2.231 468 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 468 K C 0.986 177.565 176.600 -0.035 0.000 1.105 468 K CA -0.067 56.202 56.287 -0.030 0.000 0.931 468 K CB 0.706 33.187 32.500 -0.031 0.000 1.296 468 K HN 0.338 nan 8.250 nan 0.000 0.446 469 E N 1.753 121.936 120.200 -0.029 0.000 2.110 469 E HA -0.276 4.073 4.350 -0.000 0.000 0.225 469 E C 0.194 176.771 176.600 -0.038 0.000 1.063 469 E CA 2.047 58.430 56.400 -0.029 0.000 0.906 469 E CB 0.035 29.723 29.700 -0.020 0.000 0.795 469 E HN 0.626 nan 8.360 nan 0.000 0.479 470 D N -2.890 117.488 120.400 -0.036 0.000 2.482 470 D HA 0.593 5.233 4.640 -0.000 0.000 0.223 470 D C 0.711 176.979 176.300 -0.053 0.000 1.262 470 D CA 0.218 54.191 54.000 -0.045 0.000 1.125 470 D CB -0.244 40.538 40.800 -0.030 0.000 1.196 470 D HN 0.155 nan 8.370 nan 0.000 0.594 471 A N -0.913 121.879 122.820 -0.048 0.000 4.018 471 A HA -0.041 4.279 4.320 -0.000 0.000 0.252 471 A C 1.247 178.790 177.584 -0.069 0.000 0.872 471 A CA 1.406 53.414 52.037 -0.048 0.000 1.417 471 A CB -2.430 16.545 19.000 -0.041 0.000 1.002 471 A HN 0.747 nan 8.150 nan 0.000 0.777 472 G N -0.306 108.432 108.800 -0.103 0.000 2.544 472 G HA2 0.438 4.398 3.960 -0.000 0.000 0.242 472 G HA3 0.438 4.398 3.960 -0.000 0.000 0.242 472 G C -0.185 174.610 174.900 -0.176 0.000 1.247 472 G CA 0.541 45.547 45.100 -0.156 0.000 0.840 472 G HN 0.626 nan 8.290 nan 0.000 0.578 473 K N 0.462 120.749 120.400 -0.190 0.000 2.443 473 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 473 K C -0.786 175.693 176.600 -0.201 0.000 0.933 473 K CA -0.604 55.605 56.287 -0.130 0.000 0.792 473 K CB 1.723 34.192 32.500 -0.052 0.000 1.185 473 K HN 0.367 nan 8.250 nan 0.000 0.425 474 F N 1.860 121.725 119.950 -0.142 0.000 2.545 474 F HA 0.059 4.586 4.527 -0.000 0.000 0.348 474 F C 0.891 176.527 175.800 -0.273 0.000 1.163 474 F CA 0.669 58.536 58.000 -0.222 0.000 1.331 474 F CB 0.503 39.401 39.000 -0.169 0.000 1.138 474 F HN 0.433 nan 8.300 nan 0.000 0.602 475 E N 0.114 120.152 120.200 -0.269 0.000 2.446 475 E HA 0.323 4.673 4.350 -0.000 0.000 0.276 475 E C -1.384 175.019 176.600 -0.328 0.000 0.969 475 E CA -1.194 55.021 56.400 -0.308 0.000 0.800 475 E CB 1.823 31.296 29.700 -0.378 0.000 1.341 475 E HN 0.535 nan 8.360 nan 0.000 0.460 476 N N -0.047 118.604 118.700 -0.081 0.000 2.476 476 N HA 0.371 5.111 4.740 -0.000 0.000 0.276 476 N C -0.760 174.952 175.510 0.336 0.000 1.204 476 N CA -0.646 52.468 53.050 0.107 0.000 0.974 476 N CB 0.601 39.207 38.487 0.199 0.000 1.204 476 N HN 0.162 nan 8.380 nan 0.000 0.543 477 F N 0.381 120.697 119.950 0.610 0.000 2.587 477 F HA -0.003 4.524 4.527 -0.000 0.000 0.327 477 F C 0.853 176.826 175.800 0.288 0.000 1.232 477 F CA -0.088 58.136 58.000 0.373 0.000 1.353 477 F CB 0.051 39.052 39.000 0.002 0.000 1.156 477 F HN 0.384 nan 8.300 nan 0.000 0.599 478 Y N 4.588 125.047 120.300 0.264 0.000 2.597 478 Y HA 0.075 4.625 4.550 -0.000 0.000 0.336 478 Y C -1.161 174.789 175.900 0.085 0.000 1.216 478 Y CA -1.659 56.523 58.100 0.137 0.000 1.463 478 Y CB 0.468 38.939 38.460 0.018 0.000 1.303 478 Y HN 0.286 nan 8.280 nan 0.000 0.576 479 P HA -0.215 nan 4.420 nan 0.000 0.222 479 P C -0.277 176.871 177.300 -0.253 0.000 1.139 479 P CA 1.174 64.142 63.100 -0.220 0.000 0.790 479 P CB -0.075 31.415 31.700 -0.351 0.000 0.757 480 V N 1.707 121.464 119.914 -0.262 0.000 2.311 480 V HA 0.155 4.275 4.120 -0.000 0.000 0.275 480 V C 0.864 176.868 176.094 -0.150 0.000 1.022 480 V CA -0.534 61.702 62.300 -0.107 0.000 0.830 480 V CB 1.075 32.965 31.823 0.112 0.000 1.012 480 V HN -0.080 nan 8.190 nan 0.000 0.452 481 L N 5.518 126.593 121.223 -0.246 0.000 2.415 481 L HA 0.093 4.432 4.340 -0.000 0.000 0.269 481 L C 1.914 178.688 176.870 -0.159 0.000 1.244 481 L CA -0.042 54.628 54.840 -0.283 0.000 1.113 481 L CB 0.040 41.957 42.059 -0.236 0.000 1.352 481 L HN 0.858 nan 8.230 nan 0.000 0.433 482 T N -2.711 111.703 114.554 -0.233 0.000 3.051 482 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 482 T C 1.409 176.011 174.700 -0.163 0.000 1.127 482 T CA 0.574 62.554 62.100 -0.200 0.000 1.107 482 T CB -0.269 68.424 68.868 -0.291 0.000 0.898 482 T HN 0.265 nan 8.240 nan 0.000 0.517 483 F N 1.298 121.118 119.950 -0.217 0.000 2.494 483 F HA 0.294 4.821 4.527 -0.000 0.000 0.298 483 F C 1.705 177.543 175.800 0.063 0.000 1.106 483 F CA -0.104 57.798 58.000 -0.164 0.000 1.452 483 F CB -0.385 38.433 39.000 -0.303 0.000 1.085 483 F HN 0.224 nan 8.300 nan 0.000 0.569 484 L N -1.868 119.536 121.223 0.302 0.000 2.607 484 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 484 L C 2.075 179.185 176.870 0.401 0.000 1.123 484 L CA 0.055 55.199 54.840 0.507 0.000 0.890 484 L CB -0.527 41.749 42.059 0.360 0.000 1.103 484 L HN -0.113 nan 8.230 nan 0.000 0.468 485 S N -0.120 115.688 115.700 0.181 0.000 2.420 485 S HA -0.263 4.207 4.470 -0.000 0.000 0.237 485 S C 1.824 176.450 174.600 0.043 0.000 1.023 485 S CA 1.356 59.613 58.200 0.096 0.000 0.991 485 S CB -0.378 62.831 63.200 0.015 0.000 0.792 485 S HN 0.509 nan 8.310 nan 0.000 0.488 486 Y N 0.896 121.071 120.300 -0.210 0.000 2.193 486 Y HA -0.181 4.368 4.550 -0.000 0.000 0.285 486 Y C 1.562 177.205 175.900 -0.428 0.000 1.166 486 Y CA 1.479 59.281 58.100 -0.498 0.000 1.181 486 Y CB -0.193 37.629 38.460 -1.064 0.000 0.976 486 Y HN 0.377 nan 8.280 nan 0.000 0.520 487 W N -0.496 120.943 121.300 0.233 0.000 3.220 487 W HA 0.272 4.932 4.660 -0.000 0.000 0.328 487 W C -0.714 175.850 176.519 0.075 0.000 1.205 487 W CA -0.185 57.253 57.345 0.156 0.000 1.773 487 W CB 0.312 29.882 29.460 0.183 0.000 1.086 487 W HN -0.125 nan 8.180 nan 0.000 0.622 488 L N 0.873 122.230 121.223 0.224 0.000 2.356 488 L HA 0.262 4.602 4.340 -0.000 0.000 0.277 488 L C 1.255 178.174 176.870 0.082 0.000 0.996 488 L CA -0.655 54.282 54.840 0.161 0.000 0.822 488 L CB 1.873 44.038 42.059 0.177 0.000 1.256 488 L HN -0.104 nan 8.230 nan 0.000 0.413 489 K N 3.116 123.560 120.400 0.073 0.000 2.044 489 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 489 K C 0.562 177.191 176.600 0.048 0.000 1.049 489 K CA 1.667 57.980 56.287 0.044 0.000 0.927 489 K CB 0.329 32.860 32.500 0.052 0.000 0.713 489 K HN 0.678 nan 8.250 nan 0.000 0.443 490 A N 2.103 124.967 122.820 0.074 0.000 2.644 490 A HA 0.372 4.692 4.320 -0.000 0.000 0.343 490 A C -2.624 175.014 177.584 0.091 0.000 1.324 490 A CA -1.663 50.421 52.037 0.079 0.000 0.846 490 A CB 0.736 19.793 19.000 0.095 0.000 1.128 490 A HN 0.066 nan 8.150 nan 0.000 0.484 491 P HA -0.060 nan 4.420 nan 0.000 0.260 491 P C 0.072 177.417 177.300 0.075 0.000 1.185 491 P CA -0.027 63.115 63.100 0.069 0.000 0.763 491 P CB 0.432 32.154 31.700 0.037 0.000 0.776 492 L N 5.116 126.389 121.223 0.085 0.000 2.623 492 L HA 0.053 4.393 4.340 -0.000 0.000 0.281 492 L C 0.319 177.214 176.870 0.042 0.000 1.150 492 L CA 0.926 55.815 54.840 0.080 0.000 0.965 492 L CB -0.899 41.198 42.059 0.065 0.000 1.303 492 L HN 0.319 nan 8.230 nan 0.000 0.467 493 T N 6.031 120.620 114.554 0.059 0.000 2.901 493 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 493 T C 0.450 175.182 174.700 0.053 0.000 1.012 493 T CA -0.359 61.770 62.100 0.050 0.000 1.135 493 T CB 0.332 69.249 68.868 0.081 0.000 0.936 493 T HN 0.726 nan 8.240 nan 0.000 0.539 494 R N 5.030 125.545 120.500 0.025 0.000 2.340 494 R HA 0.223 4.563 4.340 -0.000 0.000 0.300 494 R C -1.579 174.809 176.300 0.147 0.000 1.069 494 R CA -1.364 54.743 56.100 0.011 0.000 0.984 494 R CB 0.370 30.506 30.300 -0.274 0.000 1.003 494 R HN 0.486 nan 8.270 nan 0.000 0.459 495 P HA -0.270 nan 4.420 nan 0.000 0.225 495 P C 0.426 177.661 177.300 -0.107 0.000 0.810 495 P CA 2.249 65.358 63.100 0.014 0.000 1.060 495 P CB -0.158 31.549 31.700 0.012 0.000 0.728 496 G N -2.054 106.572 108.800 -0.290 0.000 3.414 496 G HA2 0.346 4.306 3.960 -0.000 0.000 0.258 496 G HA3 0.346 4.306 3.960 -0.000 0.000 0.258 496 G C -0.578 173.521 174.900 -1.336 0.000 1.348 496 G CA 0.025 44.662 45.100 -0.773 0.000 1.319 496 G HN 0.152 nan 8.290 nan 0.000 0.555 497 F N -1.643 118.177 119.950 -0.218 0.000 2.678 497 F HA 0.399 4.926 4.527 -0.000 0.000 0.308 497 F C -0.326 175.331 175.800 -0.238 0.000 1.118 497 F CA -1.530 56.351 58.000 -0.198 0.000 0.959 497 F CB 1.150 40.070 39.000 -0.134 0.000 1.305 497 F HN -0.066 nan 8.300 nan 0.000 0.443 498 H N 1.772 120.929 119.070 0.145 0.000 2.467 498 H HA 0.379 4.935 4.556 -0.000 0.000 0.331 498 H C -2.246 173.120 175.328 0.064 0.000 1.120 498 H CA -1.562 54.533 56.048 0.079 0.000 1.270 498 H CB 1.668 31.458 29.762 0.047 0.000 1.466 498 H HN 0.301 nan 8.280 nan 0.000 0.504 499 P HA -0.006 nan 4.420 nan 0.000 0.267 499 P C -0.638 176.703 177.300 0.068 0.000 1.200 499 P CA -0.073 63.085 63.100 0.096 0.000 0.772 499 P CB 0.889 32.641 31.700 0.087 0.000 0.855 500 V N 3.507 123.436 119.914 0.026 0.000 2.447 500 V HA 0.160 4.280 4.120 -0.000 0.000 0.292 500 V C 0.485 176.574 176.094 -0.010 0.000 1.021 500 V CA -0.444 61.862 62.300 0.010 0.000 0.850 500 V CB 0.959 32.781 31.823 -0.001 0.000 1.005 500 V HN 0.494 nan 8.190 nan 0.000 0.426 501 N N 2.548 121.242 118.700 -0.010 0.000 1.759 501 N HA 0.481 5.221 4.740 -0.000 0.000 0.238 501 N C 1.131 176.618 175.510 -0.039 0.000 1.121 501 N CA 0.695 53.727 53.050 -0.031 0.000 1.044 501 N CB -0.241 38.230 38.487 -0.027 0.000 1.412 501 N HN 1.043 nan 8.380 nan 0.000 0.473 502 G N 0.618 109.394 108.800 -0.039 0.000 2.392 502 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.256 502 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.256 502 G C 0.535 175.401 174.900 -0.056 0.000 0.920 502 G CA 0.249 45.329 45.100 -0.033 0.000 1.316 502 G HN 0.361 nan 8.290 nan 0.000 0.416 503 L N 1.539 122.697 121.223 -0.107 0.000 2.034 503 L HA -0.225 4.115 4.340 -0.000 0.000 0.217 503 L C 2.662 179.508 176.870 -0.041 0.000 1.077 503 L CA 2.992 57.721 54.840 -0.185 0.000 0.769 503 L CB -0.276 41.627 42.059 -0.260 0.000 0.890 503 L HN 0.689 nan 8.230 nan 0.000 0.435 504 N N -0.333 118.364 118.700 -0.004 0.000 2.104 504 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 504 N C 1.717 177.255 175.510 0.046 0.000 1.024 504 N CA 1.753 54.826 53.050 0.038 0.000 0.853 504 N CB -0.239 38.266 38.487 0.031 0.000 1.008 504 N HN 0.511 nan 8.380 nan 0.000 0.424 505 K N 1.044 121.461 120.400 0.028 0.000 2.148 505 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 505 K C 2.083 178.708 176.600 0.042 0.000 1.050 505 K CA 0.894 57.200 56.287 0.031 0.000 0.942 505 K CB -0.053 32.457 32.500 0.016 0.000 0.724 505 K HN 0.303 nan 8.250 nan 0.000 0.446 506 Q N 0.239 120.066 119.800 0.045 0.000 2.123 506 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 506 Q C 2.180 178.245 176.000 0.109 0.000 0.966 506 Q CA 1.022 56.867 55.803 0.070 0.000 0.845 506 Q CB 0.041 28.805 28.738 0.043 0.000 0.907 506 Q HN 0.213 nan 8.270 nan 0.000 0.439 507 R N -0.020 120.565 120.500 0.140 0.000 2.093 507 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 507 R C 2.007 178.337 176.300 0.050 0.000 1.101 507 R CA 1.498 57.612 56.100 0.024 0.000 0.979 507 R CB 0.000 30.315 30.300 0.024 0.000 0.877 507 R HN 0.144 nan 8.270 nan 0.000 0.441 508 T N 0.869 115.463 114.554 0.067 0.000 2.665 508 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 508 T C 1.829 176.579 174.700 0.083 0.000 1.035 508 T CA 1.593 63.732 62.100 0.065 0.000 1.151 508 T CB -0.425 68.479 68.868 0.059 0.000 0.862 508 T HN 0.459 nan 8.240 nan 0.000 0.438 509 A N 1.297 124.182 122.820 0.109 0.000 1.873 509 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 509 A C 2.352 180.066 177.584 0.217 0.000 1.193 509 A CA 1.580 53.728 52.037 0.185 0.000 0.629 509 A CB -1.029 18.090 19.000 0.198 0.000 0.826 509 A HN 0.494 nan 8.150 nan 0.000 0.447 510 L N -1.010 120.300 121.223 0.146 0.000 2.046 510 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 510 L C 2.711 179.577 176.870 -0.006 0.000 1.077 510 L CA 1.865 56.718 54.840 0.021 0.000 0.747 510 L CB -0.513 41.596 42.059 0.083 0.000 0.896 510 L HN 0.602 nan 8.230 nan 0.000 0.432 511 E N 0.610 120.829 120.200 0.033 0.000 2.051 511 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 511 E C 1.819 178.380 176.600 -0.066 0.000 0.991 511 E CA 1.490 57.873 56.400 -0.028 0.000 0.799 511 E CB -0.012 29.703 29.700 0.025 0.000 0.748 511 E HN 0.558 nan 8.360 nan 0.000 0.449 512 N N -0.759 117.941 118.700 -0.000 0.000 2.381 512 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 512 N C 1.569 177.055 175.510 -0.038 0.000 1.025 512 N CA 0.440 53.488 53.050 -0.003 0.000 0.888 512 N CB -0.063 38.460 38.487 0.060 0.000 0.965 512 N HN 0.174 nan 8.380 nan 0.000 0.438 513 F N 1.307 121.123 119.950 -0.224 0.000 2.149 513 F HA 0.009 4.536 4.527 -0.000 0.000 0.294 513 F C 1.861 177.459 175.800 -0.337 0.000 1.095 513 F CA 0.659 58.455 58.000 -0.339 0.000 1.276 513 F CB 0.096 38.792 39.000 -0.506 0.000 1.023 513 F HN -0.072 nan 8.300 nan 0.000 0.480 514 L N 0.113 121.092 121.223 -0.407 0.000 2.046 514 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 514 L C 2.604 179.251 176.870 -0.371 0.000 1.077 514 L CA 1.296 55.840 54.840 -0.493 0.000 0.747 514 L CB -0.760 40.977 42.059 -0.536 0.000 0.896 514 L HN 0.075 nan 8.230 nan 0.000 0.432 515 R N 0.230 120.567 120.500 -0.273 0.000 2.097 515 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 515 R C 2.315 178.509 176.300 -0.176 0.000 1.135 515 R CA 2.154 58.143 56.100 -0.184 0.000 0.934 515 R CB -0.737 29.491 30.300 -0.120 0.000 0.846 515 R HN 0.308 nan 8.270 nan 0.000 0.431 516 L N -0.266 120.814 121.223 -0.238 0.000 2.083 516 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 516 L C 1.921 178.645 176.870 -0.243 0.000 1.083 516 L CA 1.710 56.405 54.840 -0.242 0.000 0.752 516 L CB -0.785 40.933 42.059 -0.568 0.000 0.899 516 L HN 0.100 nan 8.230 nan 0.000 0.433 517 L N 0.336 121.317 121.223 -0.403 0.000 2.187 517 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 517 L C 2.136 178.911 176.870 -0.158 0.000 1.100 517 L CA 1.497 56.135 54.840 -0.335 0.000 0.765 517 L CB -0.501 41.286 42.059 -0.453 0.000 0.904 517 L HN 0.580 nan 8.230 nan 0.000 0.437 518 I N -4.169 116.327 120.570 -0.123 0.000 3.914 518 I HA 0.435 4.605 4.170 -0.000 0.000 0.333 518 I C 1.105 177.221 176.117 -0.002 0.000 1.449 518 I CA 0.290 61.568 61.300 -0.036 0.000 1.135 518 I CB 0.101 38.088 38.000 -0.021 0.000 1.073 518 I HN 0.129 nan 8.210 nan 0.000 0.401 519 G N 1.836 110.639 108.800 0.004 0.000 2.143 519 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.249 519 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.249 519 G C -0.104 174.827 174.900 0.052 0.000 0.981 519 G CA 0.155 45.286 45.100 0.052 0.000 0.665 519 G HN 0.423 nan 8.290 nan 0.000 0.528 520 L N 1.643 122.879 121.223 0.021 0.000 2.334 520 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 520 L C -1.484 175.416 176.870 0.051 0.000 1.036 520 L CA -2.364 52.487 54.840 0.020 0.000 0.807 520 L CB 1.790 43.836 42.059 -0.021 0.000 1.231 520 L HN -0.031 nan 8.230 nan 0.000 0.438 521 P HA 0.156 nan 4.420 nan 0.000 0.279 521 P C -0.719 176.617 177.300 0.061 0.000 1.252 521 P CA -0.535 62.625 63.100 0.100 0.000 0.811 521 P CB 1.268 33.013 31.700 0.076 0.000 1.035 522 S N 1.036 116.790 115.700 0.090 0.000 2.569 522 S HA 0.033 4.503 4.470 -0.000 0.000 0.274 522 S C 0.500 175.110 174.600 0.016 0.000 1.353 522 S CA -0.586 57.646 58.200 0.054 0.000 1.023 522 S CB -0.187 63.066 63.200 0.089 0.000 0.876 522 S HN 0.384 nan 8.310 nan 0.000 0.540 523 Q N 2.065 121.863 119.800 -0.004 0.000 2.311 523 Q HA 0.112 4.452 4.340 -0.000 0.000 0.272 523 Q C 0.539 176.521 176.000 -0.029 0.000 1.012 523 Q CA 0.084 55.870 55.803 -0.028 0.000 0.891 523 Q CB 0.512 29.231 28.738 -0.032 0.000 1.201 523 Q HN 0.979 nan 8.270 nan 0.000 0.391 524 N N 0.695 119.360 118.700 -0.058 0.000 2.332 524 N HA -0.056 4.684 4.740 -0.000 0.000 0.190 524 N C -0.279 175.171 175.510 -0.099 0.000 1.117 524 N CA 0.042 53.044 53.050 -0.079 0.000 0.883 524 N CB 0.508 38.925 38.487 -0.116 0.000 1.089 524 N HN 0.379 nan 8.380 nan 0.000 0.480 525 E N -0.545 119.597 120.200 -0.097 0.000 3.496 525 E HA -0.196 4.154 4.350 -0.000 0.000 0.300 525 E C 0.682 177.204 176.600 -0.129 0.000 0.877 525 E CA 0.600 56.949 56.400 -0.084 0.000 1.050 525 E CB -1.892 27.782 29.700 -0.044 0.000 1.532 525 E HN 0.502 nan 8.360 nan 0.000 0.447 526 L N -0.113 120.959 121.223 -0.250 0.000 2.217 526 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 526 L C 1.192 177.866 176.870 -0.328 0.000 1.107 526 L CA 0.893 55.464 54.840 -0.450 0.000 0.783 526 L CB -0.271 41.175 42.059 -1.022 0.000 0.919 526 L HN 0.109 nan 8.230 nan 0.000 0.442 527 R N -0.952 119.430 120.500 -0.197 0.000 3.358 527 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 527 R C 0.644 177.004 176.300 0.100 0.000 0.981 527 R CA 0.128 56.204 56.100 -0.041 0.000 0.662 527 R CB -1.865 28.438 30.300 0.004 0.000 1.037 527 R HN 0.159 nan 8.270 nan 0.000 0.460 528 F N 1.382 121.336 119.950 0.007 0.000 2.373 528 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 528 F C 2.310 178.114 175.800 0.006 0.000 1.080 528 F CA 1.597 59.601 58.000 0.007 0.000 1.417 528 F CB -0.237 38.767 39.000 0.006 0.000 1.070 528 F HN 0.280 nan 8.300 nan 0.000 0.546 529 E N 0.285 120.595 120.200 0.183 0.000 2.438 529 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 529 E C 1.118 177.768 176.600 0.083 0.000 1.110 529 E CA 0.499 56.962 56.400 0.107 0.000 0.893 529 E CB -0.220 29.521 29.700 0.070 0.000 0.990 529 E HN 0.646 nan 8.360 nan 0.000 0.490 530 E N 0.651 120.912 120.200 0.103 0.000 3.293 530 E HA 0.076 4.426 4.350 -0.000 0.000 0.218 530 E C 1.728 178.375 176.600 0.079 0.000 1.112 530 E CA -0.265 56.180 56.400 0.075 0.000 1.642 530 E CB 0.213 29.952 29.700 0.065 0.000 1.630 530 E HN 0.036 nan 8.360 nan 0.000 0.820 531 R N 0.313 120.888 120.500 0.125 0.000 2.096 531 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 531 R C 0.428 176.752 176.300 0.041 0.000 1.127 531 R CA 0.670 56.835 56.100 0.109 0.000 0.968 531 R CB -0.040 30.383 30.300 0.206 0.000 0.861 531 R HN 0.050 nan 8.270 nan 0.000 0.440 532 L N 0.340 121.578 121.223 0.025 0.000 2.400 532 L HA 0.220 4.560 4.340 -0.000 0.000 0.264 532 L C 0.262 177.118 176.870 -0.023 0.000 1.061 532 L CA -0.342 54.462 54.840 -0.060 0.000 0.799 532 L CB 0.331 42.293 42.059 -0.163 0.000 1.240 532 L HN -0.075 nan 8.230 nan 0.000 0.461 533 L N 0.000 121.199 121.223 -0.040 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 533 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 533 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502