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 1rjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAAVVEQFK EPLKIKEVEK PTISYGEVLV RIKACGVCHT DLHAAHGDWP DATA SEQUENCE VKPKLPLIPG HEGVGIVEEV GPGVTHLKVG DRVGIPWLYS ACGHCDYCLS DATA SEQUENCE GQETLCEHQK NAGYSVDGGY AEYCRAAADY VVKIPDNLSF EEAAPIFCAG DATA SEQUENCE VTTYKALKVT GAKPGEWVAI YGIGGLGHVA VQYAKAMGLN VVAVDIGDEK DATA SEQUENCE LELAKELGAD LVVNPLKEDA AKFMKEKVGG VHAAVVTAVS KPAFQSAYNS DATA SEQUENCE IRRGGACVLV GLPPEEMPIP IFDTVLNGIK IIGSIVGTRK DLQEALQFAA DATA SEQUENCE EGKVKTIIEV QPLEKINEVF DRMLKGQING RVVLTLEDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.727 32.600 0.211 0.000 1.302 2 K N 1.553 121.982 120.400 0.047 0.000 2.185 2 K HA 0.871 5.192 4.320 0.001 0.000 0.271 2 K C -1.279 175.335 176.600 0.024 0.000 1.013 2 K CA 0.196 56.495 56.287 0.020 0.000 0.943 2 K CB 1.390 33.888 32.500 -0.003 0.000 0.998 2 K HN 0.946 nan 8.250 nan 0.000 0.468 3 A N 1.770 124.603 122.820 0.022 0.000 2.594 3 A HA 0.562 4.883 4.320 0.001 0.000 0.296 3 A C -1.732 175.878 177.584 0.042 0.000 1.056 3 A CA -0.622 51.439 52.037 0.040 0.000 0.693 3 A CB 1.243 20.276 19.000 0.055 0.000 1.278 3 A HN 0.731 nan 8.150 nan 0.000 0.408 4 A N 0.751 123.617 122.820 0.077 0.000 2.252 4 A HA 0.659 4.979 4.320 0.001 0.000 0.309 4 A C -0.157 177.500 177.584 0.122 0.000 1.285 4 A CA -0.124 51.967 52.037 0.090 0.000 0.900 4 A CB 0.355 19.417 19.000 0.104 0.000 1.157 4 A HN 2.247 nan 8.150 nan 0.000 0.536 5 V N 3.924 123.883 119.914 0.076 0.000 2.735 5 V HA 0.643 4.763 4.120 0.001 0.000 0.310 5 V C -0.733 175.386 176.094 0.042 0.000 1.061 5 V CA -0.546 61.786 62.300 0.053 0.000 0.913 5 V CB 2.086 33.922 31.823 0.022 0.000 1.005 5 V HN 0.634 nan 8.190 nan 0.000 0.428 6 V N 6.536 126.463 119.914 0.023 0.000 2.385 6 V HA 0.407 4.528 4.120 0.001 0.000 0.269 6 V C 0.805 176.847 176.094 -0.086 0.000 1.043 6 V CA 0.056 62.354 62.300 -0.003 0.000 0.906 6 V CB 0.789 32.618 31.823 0.009 0.000 0.995 6 V HN 1.073 nan 8.190 nan 0.000 0.467 7 E N 2.951 123.097 120.200 -0.090 0.000 2.307 7 E HA 0.155 4.506 4.350 0.001 0.000 0.195 7 E C 0.182 176.657 176.600 -0.209 0.000 0.975 7 E CA 0.273 56.598 56.400 -0.125 0.000 0.878 7 E CB 0.634 30.291 29.700 -0.072 0.000 0.845 7 E HN 0.689 nan 8.360 nan 0.000 0.488 8 Q N 0.172 119.847 119.800 -0.209 0.000 2.309 8 Q HA 0.278 4.618 4.340 0.001 0.000 0.273 8 Q C -1.282 174.603 176.000 -0.191 0.000 1.040 8 Q CA -0.707 54.936 55.803 -0.266 0.000 0.834 8 Q CB 1.846 30.513 28.738 -0.120 0.000 1.345 8 Q HN -0.031 nan 8.270 nan 0.000 0.414 9 F N 2.146 122.093 119.950 -0.004 0.000 2.553 9 F HA 0.021 4.549 4.527 0.001 0.000 0.356 9 F C 1.106 176.897 175.800 -0.015 0.000 1.142 9 F CA 0.507 58.508 58.000 0.000 0.000 1.322 9 F CB 0.206 39.201 39.000 -0.008 0.000 1.126 9 F HN 0.639 nan 8.300 nan 0.000 0.599 10 K N -1.508 119.012 120.400 0.200 0.000 3.547 10 K HA -0.198 4.123 4.320 0.001 0.000 0.309 10 K C -0.386 176.223 176.600 0.014 0.000 1.324 10 K CA 0.953 57.214 56.287 -0.043 0.000 0.988 10 K CB -1.091 31.346 32.500 -0.105 0.000 1.261 10 K HN 0.489 nan 8.250 nan 0.000 0.444 11 E N 1.422 121.666 120.200 0.074 0.000 2.191 11 E HA 0.255 4.606 4.350 0.001 0.000 0.278 11 E C -2.198 174.459 176.600 0.095 0.000 0.972 11 E CA -2.189 54.243 56.400 0.054 0.000 0.804 11 E CB 1.005 30.718 29.700 0.021 0.000 1.110 11 E HN 0.018 nan 8.360 nan 0.000 0.394 12 P HA 0.002 nan 4.420 nan 0.000 0.266 12 P C -0.282 177.077 177.300 0.099 0.000 1.193 12 P CA -0.289 62.879 63.100 0.112 0.000 0.770 12 P CB 0.550 32.294 31.700 0.074 0.000 0.836 13 L N 2.757 124.057 121.223 0.128 0.000 2.452 13 L HA 0.192 4.532 4.340 0.001 0.000 0.267 13 L C 1.287 178.189 176.870 0.052 0.000 1.188 13 L CA 0.660 55.561 54.840 0.102 0.000 0.821 13 L CB -0.260 41.885 42.059 0.143 0.000 1.102 13 L HN 0.285 nan 8.230 nan 0.000 0.470 14 K N 2.603 123.026 120.400 0.037 0.000 2.235 14 K HA 0.449 4.769 4.320 0.001 0.000 0.266 14 K C -1.052 175.557 176.600 0.014 0.000 0.980 14 K CA -0.767 55.531 56.287 0.018 0.000 0.849 14 K CB 1.391 33.897 32.500 0.009 0.000 1.098 14 K HN 0.258 nan 8.250 nan 0.000 0.445 15 I N 5.183 125.754 120.570 0.002 0.000 2.281 15 I HA 0.075 4.246 4.170 0.001 0.000 0.293 15 I C 0.144 176.259 176.117 -0.003 0.000 1.085 15 I CA 0.239 61.535 61.300 -0.005 0.000 1.257 15 I CB -0.070 37.916 38.000 -0.024 0.000 1.430 15 I HN 0.500 nan 8.210 nan 0.000 0.489 16 K N 4.031 124.433 120.400 0.004 0.000 2.469 16 K HA 0.636 4.957 4.320 0.001 0.000 0.268 16 K C -0.858 175.747 176.600 0.009 0.000 1.027 16 K CA -1.057 55.232 56.287 0.004 0.000 0.893 16 K CB 1.582 34.084 32.500 0.003 0.000 1.460 16 K HN -0.020 nan 8.250 nan 0.000 0.449 17 E N 1.111 121.316 120.200 0.008 0.000 2.331 17 E HA 0.286 4.637 4.350 0.001 0.000 0.272 17 E C -0.253 176.355 176.600 0.014 0.000 1.036 17 E CA -0.412 55.996 56.400 0.014 0.000 0.864 17 E CB 1.710 31.417 29.700 0.011 0.000 1.035 17 E HN 0.515 nan 8.360 nan 0.000 0.408 18 V N -1.007 118.919 119.914 0.021 0.000 3.206 18 V HA 0.424 4.545 4.120 0.001 0.000 0.305 18 V C -0.184 175.922 176.094 0.020 0.000 1.257 18 V CA -1.188 61.123 62.300 0.018 0.000 1.057 18 V CB 1.633 33.469 31.823 0.022 0.000 1.075 18 V HN 0.538 nan 8.190 nan 0.000 0.443 19 E N 1.150 121.356 120.200 0.011 0.000 2.413 19 E HA 0.142 4.492 4.350 0.001 0.000 0.263 19 E C -0.421 176.183 176.600 0.007 0.000 1.015 19 E CA -0.104 56.298 56.400 0.004 0.000 0.916 19 E CB 0.804 30.503 29.700 -0.002 0.000 0.947 19 E HN 0.601 nan 8.360 nan 0.000 0.440 20 K N 4.526 124.916 120.400 -0.017 0.000 2.297 20 K HA 0.149 4.469 4.320 0.001 0.000 0.286 20 K C -2.072 174.497 176.600 -0.051 0.000 1.053 20 K CA -1.673 54.586 56.287 -0.048 0.000 0.940 20 K CB 0.500 32.910 32.500 -0.149 0.000 1.019 20 K HN 0.249 nan 8.250 nan 0.000 0.475 21 P HA -0.005 nan 4.420 nan 0.000 0.268 21 P C -0.652 176.630 177.300 -0.029 0.000 1.205 21 P CA -0.170 62.928 63.100 -0.003 0.000 0.771 21 P CB 1.041 32.765 31.700 0.041 0.000 0.858 22 T N 2.164 116.712 114.554 -0.009 0.000 2.925 22 T HA 0.649 5.000 4.350 0.001 0.000 0.285 22 T C 0.256 174.966 174.700 0.016 0.000 1.021 22 T CA -0.616 61.478 62.100 -0.010 0.000 1.042 22 T CB 0.324 69.188 68.868 -0.007 0.000 1.037 22 T HN 0.411 nan 8.240 nan 0.000 0.481 23 I N -0.196 120.385 120.570 0.018 0.000 3.002 23 I HA 0.900 5.070 4.170 0.001 0.000 0.310 23 I C -0.050 176.094 176.117 0.044 0.000 1.087 23 I CA -0.833 60.489 61.300 0.037 0.000 1.017 23 I CB 2.367 40.386 38.000 0.032 0.000 1.226 23 I HN 0.713 nan 8.210 nan 0.000 0.443 24 S N 2.303 118.040 115.700 0.062 0.000 3.331 24 S HA 0.413 4.883 4.470 0.001 0.000 0.316 24 S C -0.634 174.029 174.600 0.106 0.000 1.104 24 S CA -0.614 57.640 58.200 0.089 0.000 0.977 24 S CB 0.188 63.453 63.200 0.107 0.000 1.370 24 S HN 0.754 nan 8.310 nan 0.000 0.731 25 Y N 2.164 122.489 120.300 0.041 0.000 2.805 25 Y HA 0.343 4.894 4.550 0.001 0.000 0.331 25 Y C 1.532 177.466 175.900 0.056 0.000 1.241 25 Y CA 1.487 59.614 58.100 0.045 0.000 1.546 25 Y CB -0.465 38.020 38.460 0.042 0.000 1.248 25 Y HN 1.419 nan 8.280 nan 0.000 0.559 26 G N 3.898 112.271 108.800 -0.712 0.000 2.168 26 G HA2 -0.266 3.694 3.960 0.001 0.000 0.257 26 G HA3 -0.266 3.694 3.960 0.001 0.000 0.257 26 G C -0.113 174.692 174.900 -0.159 0.000 0.997 26 G CA 0.431 45.235 45.100 -0.494 0.000 0.708 26 G HN 0.659 nan 8.290 nan 0.000 0.520 27 E N -1.376 118.770 120.200 -0.089 0.000 2.339 27 E HA 0.747 5.098 4.350 0.001 0.000 0.262 27 E C -0.074 176.516 176.600 -0.016 0.000 0.934 27 E CA -0.687 55.701 56.400 -0.020 0.000 0.802 27 E CB 2.738 32.458 29.700 0.034 0.000 1.275 27 E HN 0.755 nan 8.360 nan 0.000 0.427 28 V N -1.596 118.320 119.914 0.004 0.000 3.078 28 V HA 0.552 4.673 4.120 0.001 0.000 0.311 28 V C -0.944 175.174 176.094 0.041 0.000 1.138 28 V CA -1.089 61.216 62.300 0.008 0.000 1.007 28 V CB 1.751 33.567 31.823 -0.012 0.000 1.045 28 V HN 0.586 nan 8.190 nan 0.000 0.432 29 L N 2.727 123.979 121.223 0.048 0.000 2.295 29 L HA 0.730 5.071 4.340 0.001 0.000 0.285 29 L C -1.018 175.923 176.870 0.119 0.000 1.035 29 L CA -0.628 54.264 54.840 0.087 0.000 0.806 29 L CB 1.763 43.855 42.059 0.055 0.000 1.214 29 L HN 0.700 nan 8.230 nan 0.000 0.426 30 V N 5.094 125.098 119.914 0.149 0.000 2.409 30 V HA 0.436 4.557 4.120 0.001 0.000 0.291 30 V C 0.072 176.208 176.094 0.070 0.000 1.020 30 V CA -0.860 61.496 62.300 0.095 0.000 0.848 30 V CB 1.695 33.543 31.823 0.042 0.000 0.990 30 V HN 0.608 nan 8.190 nan 0.000 0.430 31 R N 5.034 125.515 120.500 -0.031 0.000 2.248 31 R HA 0.311 4.651 4.340 0.001 0.000 0.337 31 R C -0.523 175.582 176.300 -0.324 0.000 1.085 31 R CA -0.622 55.278 56.100 -0.333 0.000 0.934 31 R CB 0.195 30.348 30.300 -0.244 0.000 1.034 31 R HN 0.504 nan 8.270 nan 0.000 0.465 32 I N 5.413 125.777 120.570 -0.343 0.000 2.556 32 I HA 0.011 4.181 4.170 0.001 0.000 0.284 32 I C 1.389 177.295 176.117 -0.352 0.000 1.114 32 I CA 0.211 61.337 61.300 -0.290 0.000 1.418 32 I CB 0.770 38.657 38.000 -0.188 0.000 1.394 32 I HN 0.353 nan 8.210 nan 0.000 0.552 33 K N 4.313 124.444 120.400 -0.449 0.000 2.287 33 K HA 0.415 4.735 4.320 0.001 0.000 0.199 33 K C 0.315 176.743 176.600 -0.288 0.000 1.061 33 K CA 0.466 56.466 56.287 -0.477 0.000 0.976 33 K CB 0.722 32.636 32.500 -0.978 0.000 0.898 33 K HN 0.713 nan 8.250 nan 0.000 0.492 34 A N -0.033 122.646 122.820 -0.236 0.000 2.612 34 A HA 0.596 4.917 4.320 0.001 0.000 0.293 34 A C -1.564 175.969 177.584 -0.085 0.000 1.075 34 A CA -0.661 51.307 52.037 -0.115 0.000 0.680 34 A CB 1.536 20.522 19.000 -0.024 0.000 1.279 34 A HN 0.159 nan 8.150 nan 0.000 0.411 35 C N 0.731 119.996 119.300 -0.059 0.000 2.752 35 C HA 0.722 5.183 4.460 0.001 0.000 0.360 35 C C 0.604 175.595 174.990 0.002 0.000 1.081 35 C CA 0.321 59.334 59.018 -0.009 0.000 1.272 35 C CB 0.461 28.230 27.740 0.049 0.000 1.754 35 C HN 1.712 nan 8.230 nan 0.000 0.483 36 G N 3.558 112.387 108.800 0.048 0.000 2.503 36 G HA2 0.515 4.476 3.960 0.001 0.000 0.257 36 G HA3 0.515 4.476 3.960 0.001 0.000 0.257 36 G C -0.618 174.329 174.900 0.079 0.000 1.214 36 G CA -0.142 44.993 45.100 0.057 0.000 0.839 36 G HN 0.925 nan 8.290 nan 0.000 0.559 37 V N 0.968 120.919 119.914 0.061 0.000 2.370 37 V HA 0.373 4.493 4.120 0.001 0.000 0.279 37 V C 0.125 176.282 176.094 0.104 0.000 1.029 37 V CA -0.812 61.560 62.300 0.119 0.000 0.870 37 V CB 0.940 32.784 31.823 0.035 0.000 0.984 37 V HN 0.869 nan 8.190 nan 0.000 0.451 38 C N 4.805 124.179 119.300 0.124 0.000 2.456 38 C HA 0.452 4.912 4.460 0.001 0.000 0.325 38 C C 1.877 176.937 174.990 0.115 0.000 1.217 38 C CA -0.500 58.593 59.018 0.125 0.000 1.687 38 C CB 0.959 28.774 27.740 0.126 0.000 2.270 38 C HN 1.007 nan 8.230 nan 0.000 0.499 39 H N 1.854 120.973 119.070 0.081 0.000 2.460 39 H HA -0.116 4.440 4.556 0.001 0.000 0.297 39 H C 1.881 177.138 175.328 -0.118 0.000 1.103 39 H CA 2.320 58.337 56.048 -0.052 0.000 1.292 39 H CB -0.024 29.743 29.762 0.008 0.000 1.376 39 H HN 0.771 nan 8.280 nan 0.000 0.531 40 T N 0.566 115.255 114.554 0.225 0.000 2.833 40 T HA -0.107 4.243 4.350 0.001 0.000 0.269 40 T C 1.483 176.249 174.700 0.110 0.000 1.054 40 T CA 1.126 63.366 62.100 0.235 0.000 1.135 40 T CB -0.070 68.987 68.868 0.316 0.000 0.869 40 T HN 0.423 nan 8.240 nan 0.000 0.466 41 D N 0.913 121.390 120.400 0.128 0.000 2.144 41 D HA -0.027 4.614 4.640 0.001 0.000 0.200 41 D C 2.061 178.185 176.300 -0.293 0.000 0.978 41 D CA 0.573 54.612 54.000 0.066 0.000 0.833 41 D CB -0.262 40.678 40.800 0.234 0.000 0.961 41 D HN 0.220 nan 8.370 nan 0.000 0.470 42 L N 1.211 122.059 121.223 -0.624 0.000 1.994 42 L HA -0.170 4.170 4.340 0.001 0.000 0.208 42 L C 2.229 178.536 176.870 -0.938 0.000 1.071 42 L CA 1.805 55.931 54.840 -1.190 0.000 0.745 42 L CB -0.695 40.723 42.059 -1.068 0.000 0.892 42 L HN 0.082 nan 8.230 nan 0.000 0.431 43 H N -0.573 118.112 119.070 -0.642 0.000 2.421 43 H HA -0.015 4.541 4.556 0.001 0.000 0.298 43 H C 2.118 177.061 175.328 -0.640 0.000 1.087 43 H CA 1.239 56.816 56.048 -0.785 0.000 1.330 43 H CB -0.453 28.471 29.762 -1.396 0.000 1.388 43 H HN 0.511 nan 8.280 nan 0.000 0.526 44 A N 1.105 123.733 122.820 -0.320 0.000 1.898 44 A HA -0.019 4.302 4.320 0.001 0.000 0.216 44 A C 2.700 180.216 177.584 -0.113 0.000 1.181 44 A CA 1.526 53.456 52.037 -0.179 0.000 0.620 44 A CB -0.729 18.255 19.000 -0.026 0.000 0.819 44 A HN 0.413 nan 8.150 nan 0.000 0.442 45 A N -1.017 121.718 122.820 -0.143 0.000 1.972 45 A HA -0.168 4.153 4.320 0.001 0.000 0.219 45 A C 1.831 179.566 177.584 0.251 0.000 1.169 45 A CA 1.529 53.587 52.037 0.035 0.000 0.635 45 A CB -0.873 18.058 19.000 -0.115 0.000 0.810 45 A HN 0.776 nan 8.150 nan 0.000 0.446 46 H N -1.530 117.479 119.070 -0.102 0.000 2.553 46 H HA 0.264 4.820 4.556 0.001 0.000 0.265 46 H C 1.529 176.688 175.328 -0.283 0.000 0.964 46 H CA -0.148 55.842 56.048 -0.096 0.000 1.156 46 H CB 0.205 29.881 29.762 -0.143 0.000 1.411 46 H HN 0.614 nan 8.280 nan 0.000 0.558 47 G N 2.797 111.332 108.800 -0.442 0.000 2.379 47 G HA2 -0.331 3.630 3.960 0.001 0.000 0.297 47 G HA3 -0.331 3.630 3.960 0.001 0.000 0.297 47 G C 0.342 174.960 174.900 -0.470 0.000 1.004 47 G CA 0.910 45.429 45.100 -0.968 0.000 0.921 47 G HN 0.659 nan 8.290 nan 0.000 0.511 48 D N -1.748 118.492 120.400 -0.267 0.000 2.319 48 D HA 0.143 4.784 4.640 0.001 0.000 0.230 48 D C 0.580 176.898 176.300 0.031 0.000 1.094 48 D CA -0.324 53.603 54.000 -0.122 0.000 0.856 48 D CB 0.192 40.953 40.800 -0.065 0.000 0.915 48 D HN 0.382 nan 8.370 nan 0.000 0.517 49 W N 1.054 122.317 121.300 -0.062 0.000 2.578 49 W HA 0.331 4.991 4.660 0.001 0.000 0.353 49 W C -1.282 175.219 176.519 -0.030 0.000 1.088 49 W CA -2.709 54.613 57.345 -0.039 0.000 1.235 49 W CB 0.525 29.998 29.460 0.022 0.000 1.362 49 W HN -0.220 nan 8.180 nan 0.000 0.592 50 P HA -0.153 nan 4.420 nan 0.000 0.214 50 P C 0.396 177.758 177.300 0.103 0.000 1.163 50 P CA 1.586 64.734 63.100 0.081 0.000 0.889 50 P CB 0.296 32.000 31.700 0.008 0.000 0.790 51 V N 2.164 122.164 119.914 0.142 0.000 2.339 51 V HA 0.135 4.256 4.120 0.001 0.000 0.261 51 V C 0.761 177.054 176.094 0.332 0.000 1.058 51 V CA -0.444 61.964 62.300 0.179 0.000 0.897 51 V CB 0.076 31.979 31.823 0.135 0.000 1.052 51 V HN 0.044 nan 8.190 nan 0.000 0.480 52 K N 6.633 127.159 120.400 0.210 0.000 2.237 52 K HA 0.381 4.702 4.320 0.001 0.000 0.270 52 K C -2.122 174.570 176.600 0.153 0.000 1.015 52 K CA -1.296 55.066 56.287 0.124 0.000 0.949 52 K CB 0.809 33.297 32.500 -0.021 0.000 0.976 52 K HN 0.432 nan 8.250 nan 0.000 0.472 53 P HA 0.019 nan 4.420 nan 0.000 0.275 53 P C -1.109 176.213 177.300 0.035 0.000 1.266 53 P CA -0.445 62.490 63.100 -0.274 0.000 0.793 53 P CB 0.548 31.737 31.700 -0.851 0.000 1.074 54 K N 0.441 120.834 120.400 -0.012 0.000 2.168 54 K HA 0.509 4.829 4.320 0.001 0.000 0.258 54 K C -0.751 175.827 176.600 -0.037 0.000 1.010 54 K CA -0.560 55.729 56.287 0.003 0.000 0.929 54 K CB 0.400 32.889 32.500 -0.018 0.000 0.998 54 K HN 0.372 nan 8.250 nan 0.000 0.479 55 L N 2.038 123.218 121.223 -0.071 0.000 2.431 55 L HA 0.416 4.757 4.340 0.001 0.000 0.266 55 L C -2.216 174.592 176.870 -0.103 0.000 0.978 55 L CA -2.400 52.351 54.840 -0.148 0.000 0.822 55 L CB 2.057 43.938 42.059 -0.298 0.000 1.310 55 L HN 0.750 nan 8.230 nan 0.000 0.409 56 P HA 0.273 nan 4.420 nan 0.000 0.271 56 P C -1.430 175.823 177.300 -0.080 0.000 1.233 56 P CA -0.434 62.608 63.100 -0.097 0.000 0.789 56 P CB 0.647 32.309 31.700 -0.063 0.000 0.951 57 L N 1.800 122.981 121.223 -0.070 0.000 2.470 57 L HA 0.448 4.788 4.340 0.001 0.000 0.268 57 L C -1.343 175.509 176.870 -0.031 0.000 0.964 57 L CA -0.510 54.298 54.840 -0.054 0.000 0.839 57 L CB 1.488 43.508 42.059 -0.066 0.000 1.276 57 L HN 0.378 nan 8.230 nan 0.000 0.403 58 I N 7.041 127.595 120.570 -0.027 0.000 2.291 58 I HA 0.266 4.437 4.170 0.001 0.000 0.290 58 I C -1.970 174.095 176.117 -0.087 0.000 1.050 58 I CA -1.632 59.661 61.300 -0.012 0.000 1.245 58 I CB 1.446 39.460 38.000 0.023 0.000 1.405 58 I HN 0.402 nan 8.210 nan 0.000 0.478 59 P HA 0.243 nan 4.420 nan 0.000 0.282 59 P C -0.209 176.689 177.300 -0.671 0.000 1.286 59 P CA -0.005 62.820 63.100 -0.458 0.000 0.777 59 P CB 0.563 31.875 31.700 -0.646 0.000 1.184 60 G N 0.092 108.574 108.800 -0.531 0.000 3.445 60 G HA2 -0.046 3.914 3.960 0.001 0.000 0.686 60 G HA3 -0.046 3.914 3.960 0.001 0.000 0.686 60 G C -0.212 174.753 174.900 0.109 0.000 1.113 60 G CA -0.439 44.542 45.100 -0.198 0.000 0.974 60 G HN 0.884 nan 8.290 nan 0.000 0.492 61 H N 0.415 119.623 119.070 0.230 0.000 2.575 61 H HA 0.400 4.957 4.556 0.001 0.000 0.256 61 H C 0.099 175.596 175.328 0.283 0.000 1.162 61 H CA 0.076 56.301 56.048 0.295 0.000 0.969 61 H CB 0.767 30.812 29.762 0.472 0.000 1.796 61 H HN 0.559 nan 8.280 nan 0.000 0.607 62 E N 1.311 121.561 120.200 0.083 0.000 3.306 62 E HA 0.213 4.564 4.350 0.001 0.000 0.197 62 E C 0.165 176.759 176.600 -0.010 0.000 0.980 62 E CA -0.468 55.990 56.400 0.097 0.000 1.259 62 E CB 1.216 30.970 29.700 0.090 0.000 1.112 62 E HN 0.472 nan 8.360 nan 0.000 0.458 63 G N 1.316 110.096 108.800 -0.034 0.000 2.353 63 G HA2 0.417 4.378 3.960 0.001 0.000 0.284 63 G HA3 0.417 4.378 3.960 0.001 0.000 0.284 63 G C 0.098 174.856 174.900 -0.237 0.000 1.172 63 G CA -0.309 44.742 45.100 -0.082 0.000 0.854 63 G HN 0.067 nan 8.290 nan 0.000 0.485 64 V N 0.979 120.768 119.914 -0.208 0.000 2.735 64 V HA 1.055 5.175 4.120 0.001 0.000 0.310 64 V C 0.292 176.246 176.094 -0.233 0.000 1.061 64 V CA 0.089 62.276 62.300 -0.189 0.000 0.913 64 V CB 1.391 33.204 31.823 -0.016 0.000 1.005 64 V HN 1.370 nan 8.190 nan 0.000 0.428 65 G N 2.985 111.681 108.800 -0.174 0.000 2.588 65 G HA2 0.638 4.599 3.960 0.001 0.000 0.281 65 G HA3 0.638 4.599 3.960 0.001 0.000 0.281 65 G C -2.074 172.772 174.900 -0.090 0.000 1.223 65 G CA -0.658 44.212 45.100 -0.383 0.000 0.871 65 G HN 0.748 nan 8.290 nan 0.000 0.492 66 I N 0.476 120.985 120.570 -0.102 0.000 2.474 66 I HA 0.445 4.615 4.170 0.001 0.000 0.294 66 I C 0.252 176.384 176.117 0.024 0.000 1.005 66 I CA -0.825 60.489 61.300 0.025 0.000 1.113 66 I CB 2.024 40.042 38.000 0.030 0.000 1.289 66 I HN 0.192 nan 8.210 nan 0.000 0.436 67 V N 6.628 126.567 119.914 0.041 0.000 2.446 67 V HA 0.071 4.192 4.120 0.001 0.000 0.276 67 V C 1.283 177.404 176.094 0.045 0.000 1.030 67 V CA 0.105 62.426 62.300 0.034 0.000 1.033 67 V CB 0.148 31.976 31.823 0.009 0.000 0.993 67 V HN 0.760 nan 8.190 nan 0.000 0.477 68 E N 3.814 124.057 120.200 0.072 0.000 2.190 68 E HA 0.030 4.380 4.350 0.001 0.000 0.191 68 E C 0.460 177.086 176.600 0.044 0.000 0.978 68 E CA 0.568 57.017 56.400 0.082 0.000 0.839 68 E CB 0.586 30.383 29.700 0.161 0.000 0.787 68 E HN 0.962 nan 8.360 nan 0.000 0.473 69 E N -0.516 119.703 120.200 0.031 0.000 2.380 69 E HA 0.373 4.723 4.350 0.001 0.000 0.281 69 E C -0.734 175.868 176.600 0.002 0.000 0.999 69 E CA -0.757 55.650 56.400 0.011 0.000 0.800 69 E CB 1.825 31.527 29.700 0.003 0.000 1.228 69 E HN -0.087 nan 8.360 nan 0.000 0.436 70 V N -0.691 119.219 119.914 -0.007 0.000 2.581 70 V HA 0.901 5.021 4.120 0.001 0.000 0.303 70 V C 0.413 176.500 176.094 -0.012 0.000 1.041 70 V CA 0.131 62.419 62.300 -0.020 0.000 0.907 70 V CB 1.268 33.070 31.823 -0.035 0.000 0.994 70 V HN 0.851 nan 8.190 nan 0.000 0.442 71 G N 3.059 111.846 108.800 -0.021 0.000 2.557 71 G HA2 0.637 4.597 3.960 0.001 0.000 0.292 71 G HA3 0.637 4.597 3.960 0.001 0.000 0.292 71 G C -2.827 172.069 174.900 -0.007 0.000 1.237 71 G CA -1.705 43.392 45.100 -0.007 0.000 0.978 71 G HN 0.720 nan 8.290 nan 0.000 0.498 72 P HA 0.220 nan 4.420 nan 0.000 0.267 72 P C 0.915 178.248 177.300 0.056 0.000 1.200 72 P CA 1.488 64.652 63.100 0.107 0.000 0.772 72 P CB 0.962 32.784 31.700 0.203 0.000 0.855 73 G N 0.625 109.487 108.800 0.103 0.000 2.179 73 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 73 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 73 G C 0.013 174.872 174.900 -0.069 0.000 0.977 73 G CA -0.022 45.119 45.100 0.068 0.000 0.641 73 G HN 0.523 nan 8.290 nan 0.000 0.533 74 V N 1.688 121.562 119.914 -0.067 0.000 2.383 74 V HA 0.614 4.735 4.120 0.001 0.000 0.275 74 V C 1.266 177.374 176.094 0.024 0.000 1.036 74 V CA 0.806 63.094 62.300 -0.020 0.000 0.889 74 V CB 1.281 33.072 31.823 -0.053 0.000 0.985 74 V HN 0.726 nan 8.190 nan 0.000 0.459 75 T N -1.037 113.571 114.554 0.090 0.000 2.986 75 T HA 0.007 4.357 4.350 0.001 0.000 0.264 75 T C 1.225 175.981 174.700 0.094 0.000 0.964 75 T CA 0.437 62.580 62.100 0.071 0.000 0.895 75 T CB -0.124 68.782 68.868 0.063 0.000 1.163 75 T HN 0.769 nan 8.240 nan 0.000 0.517 76 H N 1.086 120.138 119.070 -0.029 0.000 2.539 76 H HA 0.459 5.015 4.556 0.001 0.000 0.269 76 H C 0.248 175.565 175.328 -0.018 0.000 0.980 76 H CA -0.431 55.602 56.048 -0.025 0.000 1.152 76 H CB -0.090 29.650 29.762 -0.037 0.000 1.407 76 H HN 0.346 nan 8.280 nan 0.000 0.564 77 L N 1.318 122.295 121.223 -0.411 0.000 2.381 77 L HA 0.484 4.824 4.340 0.001 0.000 0.268 77 L C -0.421 176.360 176.870 -0.148 0.000 0.997 77 L CA -0.827 53.810 54.840 -0.337 0.000 0.818 77 L CB 2.583 44.370 42.059 -0.455 0.000 1.310 77 L HN -0.045 nan 8.230 nan 0.000 0.416 78 K N 1.271 121.618 120.400 -0.089 0.000 2.328 78 K HA 0.525 4.845 4.320 0.001 0.000 0.246 78 K C -1.026 175.559 176.600 -0.026 0.000 0.955 78 K CA -0.986 55.275 56.287 -0.044 0.000 0.817 78 K CB 2.880 35.365 32.500 -0.024 0.000 1.208 78 K HN 0.166 nan 8.250 nan 0.000 0.432 79 V N 1.863 121.770 119.914 -0.011 0.000 2.644 79 V HA 0.044 4.164 4.120 0.001 0.000 0.305 79 V C 1.345 177.447 176.094 0.013 0.000 1.053 79 V CA 2.017 64.320 62.300 0.004 0.000 1.186 79 V CB 0.222 32.051 31.823 0.009 0.000 0.895 79 V HN 1.172 nan 8.190 nan 0.000 0.490 80 G N 3.704 112.519 108.800 0.025 0.000 2.232 80 G HA2 -0.177 3.783 3.960 0.001 0.000 0.226 80 G HA3 -0.177 3.783 3.960 0.001 0.000 0.226 80 G C -0.024 174.904 174.900 0.047 0.000 0.996 80 G CA -0.023 45.099 45.100 0.037 0.000 0.626 80 G HN 0.659 nan 8.290 nan 0.000 0.509 81 D N 1.056 121.474 120.400 0.030 0.000 2.423 81 D HA 0.408 5.049 4.640 0.001 0.000 0.238 81 D C 0.958 177.305 176.300 0.079 0.000 1.142 81 D CA 0.258 54.279 54.000 0.034 0.000 0.884 81 D CB 0.433 41.233 40.800 -0.001 0.000 1.199 81 D HN 0.424 nan 8.370 nan 0.000 0.438 82 R N 0.938 121.499 120.500 0.101 0.000 2.229 82 R HA 0.490 4.830 4.340 0.001 0.000 0.332 82 R C -0.116 176.286 176.300 0.170 0.000 0.989 82 R CA -0.736 55.478 56.100 0.189 0.000 0.842 82 R CB 1.150 31.527 30.300 0.129 0.000 1.119 82 R HN 0.265 nan 8.270 nan 0.000 0.456 83 V N -1.027 118.996 119.914 0.182 0.000 3.167 83 V HA 0.965 5.085 4.120 0.001 0.000 0.310 83 V C -0.264 175.876 176.094 0.076 0.000 1.207 83 V CA -0.881 61.517 62.300 0.164 0.000 1.059 83 V CB 2.094 33.983 31.823 0.111 0.000 1.079 83 V HN 0.737 nan 8.190 nan 0.000 0.446 84 G N -0.043 108.783 108.800 0.042 0.000 2.574 84 G HA2 0.752 4.713 3.960 0.001 0.000 0.299 84 G HA3 0.752 4.713 3.960 0.001 0.000 0.299 84 G C -1.419 173.438 174.900 -0.072 0.000 1.298 84 G CA -0.868 43.918 45.100 -0.524 0.000 0.952 84 G HN 0.900 nan 8.290 nan 0.000 0.477 85 I N 2.898 123.405 120.570 -0.104 0.000 2.464 85 I HA 0.283 4.453 4.170 0.001 0.000 0.277 85 I C -2.087 174.189 176.117 0.265 0.000 1.040 85 I CA -1.901 59.480 61.300 0.135 0.000 1.153 85 I CB 2.233 40.311 38.000 0.131 0.000 1.274 85 I HN 0.259 nan 8.210 nan 0.000 0.469 86 P HA -0.048 nan 4.420 nan 0.000 0.279 86 P C 0.806 178.384 177.300 0.463 0.000 1.282 86 P CA -0.315 63.096 63.100 0.518 0.000 0.788 86 P CB 1.118 33.130 31.700 0.519 0.000 1.139 87 W N 0.890 122.358 121.300 0.280 0.000 2.321 87 W HA -0.103 4.557 4.660 0.001 0.000 0.306 87 W C 0.290 176.872 176.519 0.105 0.000 1.217 87 W CA 0.768 58.173 57.345 0.100 0.000 1.257 87 W CB -0.268 29.133 29.460 -0.098 0.000 1.145 87 W HN 0.076 nan 8.180 nan 0.000 0.509 88 L N 2.928 124.230 121.223 0.132 0.000 2.395 88 L HA -0.074 4.267 4.340 0.001 0.000 0.268 88 L C 0.906 177.786 176.870 0.016 0.000 1.223 88 L CA 0.168 54.996 54.840 -0.020 0.000 1.093 88 L CB -0.862 41.256 42.059 0.098 0.000 1.349 88 L HN 0.102 nan 8.230 nan 0.000 0.427 89 Y N 3.410 123.607 120.300 -0.171 0.000 2.165 89 Y HA -0.166 4.384 4.550 0.001 0.000 0.286 89 Y C 1.166 176.957 175.900 -0.180 0.000 1.155 89 Y CA 1.201 59.243 58.100 -0.097 0.000 1.164 89 Y CB 0.448 38.833 38.460 -0.125 0.000 0.978 89 Y HN 0.692 nan 8.280 nan 0.000 0.513 90 S N -1.221 114.286 115.700 -0.322 0.000 2.578 90 S HA 0.769 5.240 4.470 0.001 0.000 0.272 90 S C -1.171 172.985 174.600 -0.740 0.000 1.145 90 S CA -0.592 57.081 58.200 -0.879 0.000 0.835 90 S CB 0.991 63.990 63.200 -0.335 0.000 1.104 90 S HN 0.683 nan 8.310 nan 0.000 0.458 91 A N 0.225 122.467 122.820 -0.964 0.000 2.532 91 A HA 0.753 5.074 4.320 0.001 0.000 0.290 91 A C 1.148 178.665 177.584 -0.111 0.000 1.143 91 A CA -0.407 51.433 52.037 -0.328 0.000 0.728 91 A CB 0.441 19.339 19.000 -0.170 0.000 1.317 91 A HN 2.174 nan 8.150 nan 0.000 0.414 92 C N -1.413 117.880 119.300 -0.011 0.000 2.446 92 C HA 0.436 4.897 4.460 0.001 0.000 0.279 92 C C 1.919 176.858 174.990 -0.084 0.000 1.366 92 C CA 0.813 59.822 59.018 -0.015 0.000 1.763 92 C CB -1.097 26.576 27.740 -0.113 0.000 1.929 92 C HN 2.629 nan 8.230 nan 0.000 0.509 93 G N 0.178 108.921 108.800 -0.095 0.000 2.153 93 G HA2 -0.224 3.736 3.960 0.001 0.000 0.252 93 G HA3 -0.224 3.736 3.960 0.001 0.000 0.252 93 G C 0.377 174.895 174.900 -0.637 0.000 0.994 93 G CA 0.936 45.861 45.100 -0.292 0.000 0.698 93 G HN 0.782 nan 8.290 nan 0.000 0.521 94 H N -1.832 117.252 119.070 0.024 0.000 3.771 94 H HA 0.148 4.704 4.556 0.001 0.000 0.260 94 H C 1.967 177.287 175.328 -0.014 0.000 1.158 94 H CA 0.423 56.470 56.048 -0.002 0.000 1.170 94 H CB -0.331 29.417 29.762 -0.024 0.000 1.539 94 H HN 0.793 nan 8.280 nan 0.000 0.634 95 C N 1.153 120.497 119.300 0.072 0.000 2.553 95 C HA 0.216 4.677 4.460 0.001 0.000 0.345 95 C C 1.904 176.890 174.990 -0.007 0.000 1.369 95 C CA -0.486 58.555 59.018 0.038 0.000 2.447 95 C CB 1.348 29.144 27.740 0.094 0.000 2.358 95 C HN 0.226 nan 8.230 nan 0.000 0.676 96 D N -0.091 120.238 120.400 -0.119 0.000 2.123 96 D HA -0.090 4.551 4.640 0.001 0.000 0.196 96 D C 1.816 178.048 176.300 -0.113 0.000 0.992 96 D CA 1.898 55.798 54.000 -0.168 0.000 0.833 96 D CB -0.397 40.226 40.800 -0.294 0.000 0.954 96 D HN 0.801 nan 8.370 nan 0.000 0.455 97 Y N 0.566 120.889 120.300 0.039 0.000 2.145 97 Y HA -0.155 4.395 4.550 0.001 0.000 0.286 97 Y C 2.802 178.721 175.900 0.033 0.000 1.145 97 Y CA 0.332 58.453 58.100 0.034 0.000 1.148 97 Y CB -1.094 37.390 38.460 0.040 0.000 0.981 97 Y HN 0.065 nan 8.280 nan 0.000 0.507 98 C N -0.195 119.221 119.300 0.193 0.000 2.422 98 C HA -0.111 4.350 4.460 0.001 0.000 0.279 98 C C 2.656 177.682 174.990 0.059 0.000 1.305 98 C CA 0.744 59.830 59.018 0.112 0.000 1.757 98 C CB -1.389 26.393 27.740 0.071 0.000 1.962 98 C HN 0.497 nan 8.230 nan 0.000 0.499 99 L N 0.965 122.214 121.223 0.044 0.000 2.446 99 L HA 0.021 4.362 4.340 0.001 0.000 0.219 99 L C 1.724 178.611 176.870 0.029 0.000 1.116 99 L CA 0.953 55.808 54.840 0.026 0.000 0.844 99 L CB -0.321 41.752 42.059 0.023 0.000 0.970 99 L HN 0.374 nan 8.230 nan 0.000 0.457 100 S N -0.817 114.910 115.700 0.045 0.000 2.526 100 S HA 0.335 4.805 4.470 0.001 0.000 0.245 100 S C 1.121 175.756 174.600 0.057 0.000 1.103 100 S CA 0.036 58.263 58.200 0.044 0.000 1.095 100 S CB 0.370 63.596 63.200 0.043 0.000 0.826 100 S HN 0.387 nan 8.310 nan 0.000 0.468 101 G N 1.646 110.478 108.800 0.054 0.000 2.356 101 G HA2 -0.264 3.697 3.960 0.001 0.000 0.296 101 G HA3 -0.264 3.697 3.960 0.001 0.000 0.296 101 G C 0.056 174.996 174.900 0.068 0.000 1.022 101 G CA 0.380 45.512 45.100 0.053 0.000 0.961 101 G HN 0.668 nan 8.290 nan 0.000 0.510 102 Q N -0.883 118.977 119.800 0.099 0.000 2.139 102 Q HA 0.141 4.481 4.340 0.001 0.000 0.301 102 Q C 1.729 177.790 176.000 0.102 0.000 0.874 102 Q CA 0.241 56.104 55.803 0.100 0.000 1.116 102 Q CB 0.331 29.163 28.738 0.156 0.000 1.278 102 Q HN 0.824 nan 8.270 nan 0.000 0.426 103 E N 0.263 120.527 120.200 0.106 0.000 2.171 103 E HA -0.247 4.103 4.350 0.001 0.000 0.197 103 E C 1.325 177.964 176.600 0.064 0.000 0.997 103 E CA 2.036 58.505 56.400 0.115 0.000 0.810 103 E CB -0.411 29.390 29.700 0.167 0.000 0.738 103 E HN 0.315 nan 8.360 nan 0.000 0.467 104 T N -0.484 114.098 114.554 0.046 0.000 3.025 104 T HA -0.018 4.333 4.350 0.001 0.000 0.270 104 T C 1.815 176.485 174.700 -0.050 0.000 1.126 104 T CA 0.722 62.838 62.100 0.028 0.000 1.105 104 T CB -0.214 68.679 68.868 0.042 0.000 0.884 104 T HN 0.192 nan 8.240 nan 0.000 0.522 105 L N 0.284 121.425 121.223 -0.137 0.000 2.640 105 L HA 0.350 4.691 4.340 0.001 0.000 0.230 105 L C 1.461 178.109 176.870 -0.371 0.000 1.123 105 L CA -0.676 53.945 54.840 -0.365 0.000 0.900 105 L CB -0.105 41.536 42.059 -0.695 0.000 1.146 105 L HN 0.339 nan 8.230 nan 0.000 0.484 106 C N 1.706 120.958 119.300 -0.079 0.000 2.517 106 C HA -0.053 4.408 4.460 0.001 0.000 0.403 106 C C 1.857 176.882 174.990 0.059 0.000 1.467 106 C CA -0.028 59.059 59.018 0.115 0.000 1.542 106 C CB -0.131 27.691 27.740 0.137 0.000 2.482 106 C HN 0.529 nan 8.230 nan 0.000 0.610 107 E N 2.080 122.348 120.200 0.114 0.000 2.338 107 E HA -0.140 4.211 4.350 0.001 0.000 0.197 107 E C 0.496 176.982 176.600 -0.189 0.000 1.007 107 E CA 1.246 57.600 56.400 -0.076 0.000 0.849 107 E CB 0.029 29.646 29.700 -0.138 0.000 0.774 107 E HN 0.875 nan 8.360 nan 0.000 0.506 108 H N 0.208 119.291 119.070 0.021 0.000 2.507 108 H HA 0.090 4.646 4.556 0.001 0.000 0.294 108 H C 0.003 175.309 175.328 -0.037 0.000 1.064 108 H CA -0.223 55.828 56.048 0.004 0.000 1.138 108 H CB -0.238 29.540 29.762 0.027 0.000 1.515 108 H HN 0.181 nan 8.280 nan 0.000 0.547 109 Q N 0.536 120.347 119.800 0.017 0.000 2.340 109 Q HA 0.281 4.622 4.340 0.001 0.000 0.249 109 Q C -0.634 175.303 176.000 -0.105 0.000 0.957 109 Q CA -0.423 55.336 55.803 -0.074 0.000 0.882 109 Q CB 1.513 30.182 28.738 -0.116 0.000 1.235 109 Q HN 0.163 nan 8.270 nan 0.000 0.439 110 K N 2.085 122.415 120.400 -0.117 0.000 2.221 110 K HA 0.363 4.683 4.320 0.001 0.000 0.258 110 K C -1.233 175.224 176.600 -0.238 0.000 0.944 110 K CA -0.610 55.599 56.287 -0.130 0.000 0.823 110 K CB 1.503 33.986 32.500 -0.030 0.000 1.113 110 K HN 0.621 nan 8.250 nan 0.000 0.431 111 N N 0.683 119.137 118.700 -0.410 0.000 2.372 111 N HA 0.319 5.060 4.740 0.001 0.000 0.291 111 N C -1.139 174.124 175.510 -0.412 0.000 1.024 111 N CA -0.605 52.010 53.050 -0.726 0.000 0.873 111 N CB 1.825 39.312 38.487 -1.668 0.000 1.206 111 N HN 0.572 nan 8.380 nan 0.000 0.486 112 A N 1.308 124.019 122.820 -0.182 0.000 2.520 112 A HA 0.468 4.789 4.320 0.001 0.000 0.245 112 A C 1.431 179.112 177.584 0.162 0.000 1.072 112 A CA 0.521 52.593 52.037 0.058 0.000 0.761 112 A CB -0.752 18.423 19.000 0.292 0.000 1.004 112 A HN 1.013 nan 8.150 nan 0.000 0.499 113 G N 0.596 109.454 108.800 0.096 0.000 2.153 113 G HA2 -0.330 3.631 3.960 0.001 0.000 0.252 113 G HA3 -0.330 3.631 3.960 0.001 0.000 0.252 113 G C 0.289 175.311 174.900 0.203 0.000 0.994 113 G CA 1.324 46.500 45.100 0.127 0.000 0.698 113 G HN 1.300 nan 8.290 nan 0.000 0.521 114 Y N -0.130 120.177 120.300 0.011 0.000 3.199 114 Y HA 0.244 4.795 4.550 0.001 0.000 0.211 114 Y C 2.394 178.283 175.900 -0.019 0.000 0.959 114 Y CA 1.467 59.600 58.100 0.056 0.000 1.528 114 Y CB -0.023 38.496 38.460 0.099 0.000 1.487 114 Y HN 0.469 nan 8.280 nan 0.000 0.403 115 S N -0.074 115.692 115.700 0.110 0.000 2.524 115 S HA 0.371 4.841 4.470 0.001 0.000 0.215 115 S C -0.192 174.342 174.600 -0.110 0.000 0.986 115 S CA 0.370 58.577 58.200 0.012 0.000 0.911 115 S CB -0.259 62.941 63.200 -0.000 0.000 0.805 115 S HN 0.222 nan 8.310 nan 0.000 0.501 116 V N -2.233 117.571 119.914 -0.183 0.000 3.147 116 V HA 0.553 4.674 4.120 0.001 0.000 0.306 116 V C -1.603 174.376 176.094 -0.192 0.000 1.209 116 V CA -1.336 60.799 62.300 -0.275 0.000 1.023 116 V CB 1.229 32.668 31.823 -0.640 0.000 1.059 116 V HN -0.037 nan 8.190 nan 0.000 0.435 117 D N 1.531 121.846 120.400 -0.142 0.000 2.443 117 D HA 0.491 5.132 4.640 0.001 0.000 0.239 117 D C 0.505 176.789 176.300 -0.027 0.000 1.136 117 D CA 1.171 55.135 54.000 -0.061 0.000 0.879 117 D CB 1.754 42.541 40.800 -0.021 0.000 1.195 117 D HN 1.022 nan 8.370 nan 0.000 0.443 118 G N 0.043 108.848 108.800 0.009 0.000 2.890 118 G HA2 0.436 4.397 3.960 0.001 0.000 0.189 118 G HA3 0.436 4.397 3.960 0.001 0.000 0.189 118 G C 0.845 175.799 174.900 0.091 0.000 1.342 118 G CA -0.181 44.955 45.100 0.060 0.000 1.026 118 G HN 0.434 nan 8.290 nan 0.000 0.579 119 G N -1.510 107.362 108.800 0.121 0.000 2.985 119 G HA2 0.096 4.057 3.960 0.001 0.000 0.209 119 G HA3 0.096 4.057 3.960 0.001 0.000 0.209 119 G C 0.138 175.175 174.900 0.228 0.000 1.165 119 G CA -0.059 45.124 45.100 0.140 0.000 0.776 119 G HN 0.303 nan 8.290 nan 0.000 0.541 120 Y N 1.539 121.839 120.300 0.000 0.000 3.057 120 Y HA 0.547 5.097 4.550 0.001 0.000 0.389 120 Y C 0.890 176.774 175.900 -0.027 0.000 1.049 120 Y CA -0.769 57.317 58.100 -0.023 0.000 1.876 120 Y CB -0.908 37.547 38.460 -0.008 0.000 1.918 120 Y HN 0.276 nan 8.280 nan 0.000 0.446 121 A N -1.002 121.875 122.820 0.095 0.000 2.586 121 A HA 0.457 4.778 4.320 0.001 0.000 0.290 121 A C 0.725 178.286 177.584 -0.038 0.000 1.086 121 A CA -0.750 51.309 52.037 0.038 0.000 0.665 121 A CB 0.796 19.840 19.000 0.074 0.000 1.279 121 A HN 0.262 nan 8.150 nan 0.000 0.423 122 E N -0.874 119.286 120.200 -0.067 0.000 2.268 122 E HA -0.039 4.311 4.350 0.001 0.000 0.195 122 E C -0.785 175.526 176.600 -0.482 0.000 0.995 122 E CA 1.378 57.629 56.400 -0.248 0.000 0.836 122 E CB -0.020 29.564 29.700 -0.193 0.000 0.763 122 E HN 0.504 nan 8.360 nan 0.000 0.491 123 Y N -1.459 118.836 120.300 -0.008 0.000 2.553 123 Y HA 0.401 4.951 4.550 0.001 0.000 0.347 123 Y C -0.743 175.167 175.900 0.018 0.000 1.019 123 Y CA -1.199 56.900 58.100 -0.002 0.000 1.032 123 Y CB 2.040 40.501 38.460 0.000 0.000 1.284 123 Y HN -0.155 nan 8.280 nan 0.000 0.466 124 C N 3.433 122.857 119.300 0.208 0.000 2.701 124 C HA 0.583 5.044 4.460 0.001 0.000 0.336 124 C C -0.818 174.272 174.990 0.166 0.000 1.123 124 C CA -0.837 58.275 59.018 0.157 0.000 1.326 124 C CB 0.842 28.657 27.740 0.125 0.000 1.833 124 C HN 0.985 nan 8.230 nan 0.000 0.473 125 R N 3.545 124.143 120.500 0.164 0.000 2.390 125 R HA 0.702 5.043 4.340 0.001 0.000 0.291 125 R C -0.310 176.150 176.300 0.267 0.000 1.070 125 R CA 0.299 56.501 56.100 0.170 0.000 1.014 125 R CB 0.954 31.341 30.300 0.145 0.000 1.007 125 R HN 0.962 nan 8.270 nan 0.000 0.466 126 A N 2.631 125.557 122.820 0.177 0.000 2.556 126 A HA 0.674 4.995 4.320 0.001 0.000 0.294 126 A C -1.312 176.206 177.584 -0.110 0.000 1.091 126 A CA -0.676 51.389 52.037 0.048 0.000 0.704 126 A CB 1.727 20.738 19.000 0.018 0.000 1.300 126 A HN 0.829 nan 8.150 nan 0.000 0.406 127 A N 0.750 123.311 122.820 -0.431 0.000 2.347 127 A HA 0.554 4.874 4.320 0.001 0.000 0.287 127 A C 1.344 178.894 177.584 -0.056 0.000 1.199 127 A CA 0.330 52.250 52.037 -0.195 0.000 0.851 127 A CB -0.194 18.668 19.000 -0.229 0.000 1.118 127 A HN 2.176 nan 8.150 nan 0.000 0.525 128 A N 2.456 125.272 122.820 -0.007 0.000 1.892 128 A HA -0.199 4.122 4.320 0.001 0.000 0.218 128 A C 1.547 179.216 177.584 0.141 0.000 1.188 128 A CA 2.084 54.150 52.037 0.049 0.000 0.631 128 A CB -0.445 18.585 19.000 0.049 0.000 0.822 128 A HN 0.761 nan 8.150 nan 0.000 0.447 129 D N -1.944 118.470 120.400 0.022 0.000 2.310 129 D HA -0.097 4.544 4.640 0.001 0.000 0.212 129 D C 0.856 176.865 176.300 -0.485 0.000 0.965 129 D CA 1.119 54.961 54.000 -0.262 0.000 0.879 129 D CB -0.168 40.374 40.800 -0.430 0.000 0.921 129 D HN 0.704 nan 8.370 nan 0.000 0.510 130 Y N 0.003 120.288 120.300 -0.026 0.000 2.467 130 Y HA 0.100 4.651 4.550 0.001 0.000 0.250 130 Y C 1.022 176.940 175.900 0.030 0.000 1.155 130 Y CA -0.483 57.604 58.100 -0.022 0.000 1.249 130 Y CB 0.348 38.757 38.460 -0.085 0.000 1.146 130 Y HN -0.232 nan 8.280 nan 0.000 0.524 131 V N -1.173 118.818 119.914 0.128 0.000 3.133 131 V HA 0.518 4.639 4.120 0.001 0.000 0.305 131 V C -0.007 176.201 176.094 0.190 0.000 1.084 131 V CA -1.029 61.365 62.300 0.158 0.000 1.089 131 V CB 1.465 33.346 31.823 0.097 0.000 1.073 131 V HN -0.154 nan 8.190 nan 0.000 0.477 132 V N 2.775 122.860 119.914 0.285 0.000 2.588 132 V HA 0.431 4.552 4.120 0.001 0.000 0.304 132 V C 0.208 176.468 176.094 0.276 0.000 1.042 132 V CA -0.946 61.504 62.300 0.250 0.000 0.877 132 V CB 1.508 33.456 31.823 0.209 0.000 0.996 132 V HN 0.980 nan 8.190 nan 0.000 0.425 133 K N 3.964 124.463 120.400 0.165 0.000 2.382 133 K HA 0.427 4.747 4.320 0.001 0.000 0.275 133 K C -0.652 176.043 176.600 0.160 0.000 1.009 133 K CA 0.067 56.438 56.287 0.139 0.000 0.970 133 K CB 0.737 33.283 32.500 0.075 0.000 0.934 133 K HN 0.500 nan 8.250 nan 0.000 0.479 134 I N 4.482 125.145 120.570 0.155 0.000 2.336 134 I HA 0.195 4.365 4.170 0.001 0.000 0.292 134 I C -2.044 174.089 176.117 0.027 0.000 0.991 134 I CA -2.590 58.788 61.300 0.131 0.000 1.227 134 I CB 1.344 39.428 38.000 0.141 0.000 1.366 134 I HN 0.310 nan 8.210 nan 0.000 0.466 135 P HA -0.044 nan 4.420 nan 0.000 0.264 135 P C 0.181 177.448 177.300 -0.055 0.000 1.179 135 P CA 0.089 63.173 63.100 -0.027 0.000 0.763 135 P CB 0.527 32.207 31.700 -0.032 0.000 0.806 136 D N 1.888 122.256 120.400 -0.053 0.000 2.133 136 D HA -0.170 4.471 4.640 0.001 0.000 0.195 136 D C 1.085 177.336 176.300 -0.082 0.000 0.997 136 D CA 1.430 55.390 54.000 -0.067 0.000 0.840 136 D CB -0.389 40.383 40.800 -0.047 0.000 0.947 136 D HN 0.526 nan 8.370 nan 0.000 0.452 137 N N 0.584 119.244 118.700 -0.066 0.000 2.346 137 N HA -0.002 4.738 4.740 0.001 0.000 0.225 137 N C -0.321 175.149 175.510 -0.066 0.000 1.144 137 N CA -0.144 52.869 53.050 -0.062 0.000 0.837 137 N CB 0.103 38.563 38.487 -0.045 0.000 1.069 137 N HN 0.088 nan 8.380 nan 0.000 0.487 138 L N 1.527 122.697 121.223 -0.089 0.000 2.325 138 L HA 0.378 4.718 4.340 0.001 0.000 0.281 138 L C -0.041 176.741 176.870 -0.148 0.000 1.004 138 L CA -0.539 54.254 54.840 -0.078 0.000 0.823 138 L CB 1.800 43.835 42.059 -0.041 0.000 1.236 138 L HN 0.221 nan 8.230 nan 0.000 0.415 139 S N 2.895 118.531 115.700 -0.106 0.000 2.580 139 S HA 0.229 4.700 4.470 0.001 0.000 0.274 139 S C 1.252 175.798 174.600 -0.089 0.000 1.329 139 S CA -0.309 57.809 58.200 -0.136 0.000 1.036 139 S CB 0.338 63.520 63.200 -0.030 0.000 0.919 139 S HN 0.443 nan 8.310 nan 0.000 0.515 140 F N 1.418 121.383 119.950 0.025 0.000 2.120 140 F HA -0.087 4.440 4.527 0.001 0.000 0.300 140 F C 2.391 178.208 175.800 0.027 0.000 1.095 140 F CA 1.928 59.940 58.000 0.020 0.000 1.249 140 F CB -0.991 38.003 39.000 -0.010 0.000 0.995 140 F HN 0.569 nan 8.300 nan 0.000 0.480 141 E N 0.209 120.531 120.200 0.204 0.000 2.085 141 E HA -0.190 4.160 4.350 0.001 0.000 0.194 141 E C 2.037 178.704 176.600 0.110 0.000 0.994 141 E CA 1.646 58.121 56.400 0.124 0.000 0.801 141 E CB -0.450 29.301 29.700 0.084 0.000 0.743 141 E HN 0.492 nan 8.360 nan 0.000 0.453 142 E N 0.118 120.375 120.200 0.094 0.000 2.107 142 E HA -0.037 4.314 4.350 0.001 0.000 0.191 142 E C 2.002 178.678 176.600 0.127 0.000 0.982 142 E CA 0.825 57.278 56.400 0.087 0.000 0.809 142 E CB -0.099 29.632 29.700 0.051 0.000 0.756 142 E HN 0.263 nan 8.360 nan 0.000 0.459 143 A N 1.732 124.647 122.820 0.157 0.000 1.897 143 A HA -0.023 4.298 4.320 0.001 0.000 0.215 143 A C 2.426 180.239 177.584 0.382 0.000 1.181 143 A CA 1.350 53.542 52.037 0.259 0.000 0.620 143 A CB -0.674 18.495 19.000 0.282 0.000 0.821 143 A HN 0.268 nan 8.150 nan 0.000 0.443 144 A N 0.849 123.834 122.820 0.274 0.000 1.881 144 A HA -0.186 4.134 4.320 0.001 0.000 0.219 144 A C 0.452 178.211 177.584 0.292 0.000 1.215 144 A CA 2.225 54.400 52.037 0.231 0.000 0.648 144 A CB -1.930 17.144 19.000 0.123 0.000 0.832 144 A HN 0.510 nan 8.150 nan 0.000 0.455 145 P HA -0.120 nan 4.420 nan 0.000 0.221 145 P C 1.258 178.697 177.300 0.231 0.000 1.145 145 P CA 0.948 64.172 63.100 0.206 0.000 0.795 145 P CB -0.203 31.595 31.700 0.163 0.000 0.775 146 I N -1.582 119.141 120.570 0.256 0.000 2.439 146 I HA -0.114 4.056 4.170 0.001 0.000 0.251 146 I C 2.194 178.406 176.117 0.157 0.000 1.139 146 I CA 0.890 62.306 61.300 0.193 0.000 1.438 146 I CB -1.767 36.314 38.000 0.136 0.000 1.085 146 I HN -0.151 nan 8.210 nan 0.000 0.427 147 F N 0.172 120.214 119.950 0.153 0.000 2.373 147 F HA -0.231 4.297 4.527 0.001 0.000 0.300 147 F C 2.441 178.366 175.800 0.209 0.000 1.080 147 F CA 1.094 59.200 58.000 0.176 0.000 1.417 147 F CB -0.299 38.812 39.000 0.185 0.000 1.070 147 F HN 0.217 nan 8.300 nan 0.000 0.546 148 C N -2.166 117.329 119.300 0.324 0.000 2.958 148 C HA 0.517 4.978 4.460 0.001 0.000 0.402 148 C C 2.799 177.898 174.990 0.182 0.000 1.718 148 C CA 0.630 59.818 59.018 0.283 0.000 2.267 148 C CB -0.868 27.096 27.740 0.373 0.000 2.382 148 C HN 0.276 nan 8.230 nan 0.000 0.598 149 A N 1.030 123.958 122.820 0.180 0.000 1.877 149 A HA 0.133 4.454 4.320 0.001 0.000 0.216 149 A C 2.277 179.932 177.584 0.118 0.000 1.186 149 A CA 2.515 54.637 52.037 0.141 0.000 0.620 149 A CB -1.568 17.522 19.000 0.150 0.000 0.822 149 A HN 0.837 nan 8.150 nan 0.000 0.443 150 G N -0.848 108.040 108.800 0.146 0.000 2.459 150 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 150 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 150 G C 1.652 176.543 174.900 -0.016 0.000 1.183 150 G CA 1.302 46.509 45.100 0.179 0.000 0.776 150 G HN 0.579 nan 8.290 nan 0.000 0.552 151 V N 0.720 120.637 119.914 0.005 0.000 2.407 151 V HA -0.142 3.978 4.120 0.001 0.000 0.248 151 V C 2.992 179.080 176.094 -0.009 0.000 1.055 151 V CA 2.914 65.207 62.300 -0.011 0.000 1.049 151 V CB -0.709 31.125 31.823 0.018 0.000 0.662 151 V HN 0.414 nan 8.190 nan 0.000 0.455 152 T N 0.286 114.845 114.554 0.009 0.000 2.684 152 T HA -0.193 4.158 4.350 0.001 0.000 0.267 152 T C 1.886 176.561 174.700 -0.042 0.000 1.036 152 T CA 2.416 64.511 62.100 -0.008 0.000 1.148 152 T CB -0.538 68.339 68.868 0.015 0.000 0.863 152 T HN 0.850 nan 8.240 nan 0.000 0.436 153 T N -0.228 114.303 114.554 -0.038 0.000 2.857 153 T HA -0.099 4.252 4.350 0.001 0.000 0.266 153 T C 1.816 176.436 174.700 -0.133 0.000 1.048 153 T CA 0.902 62.977 62.100 -0.041 0.000 1.139 153 T CB -0.712 68.181 68.868 0.042 0.000 0.874 153 T HN 0.409 nan 8.240 nan 0.000 0.455 154 Y N 2.805 122.821 120.300 -0.473 0.000 2.145 154 Y HA -0.022 4.529 4.550 0.001 0.000 0.286 154 Y C 2.464 178.192 175.900 -0.286 0.000 1.145 154 Y CA 1.845 59.573 58.100 -0.619 0.000 1.148 154 Y CB -0.556 37.319 38.460 -0.974 0.000 0.981 154 Y HN 0.134 nan 8.280 nan 0.000 0.507 155 K N 0.871 121.042 120.400 -0.381 0.000 2.057 155 K HA -0.072 4.249 4.320 0.001 0.000 0.207 155 K C 2.193 178.642 176.600 -0.252 0.000 1.049 155 K CA 1.599 57.673 56.287 -0.354 0.000 0.931 155 K CB -0.962 31.444 32.500 -0.156 0.000 0.714 155 K HN 0.362 nan 8.250 nan 0.000 0.440 156 A N 0.581 123.300 122.820 -0.167 0.000 1.940 156 A HA -0.111 4.210 4.320 0.001 0.000 0.219 156 A C 2.224 179.742 177.584 -0.110 0.000 1.176 156 A CA 1.693 53.667 52.037 -0.106 0.000 0.631 156 A CB -0.666 18.300 19.000 -0.057 0.000 0.814 156 A HN 0.332 nan 8.150 nan 0.000 0.446 157 L N -1.169 119.965 121.223 -0.148 0.000 2.156 157 L HA -0.127 4.213 4.340 0.001 0.000 0.208 157 L C 2.519 179.292 176.870 -0.161 0.000 1.095 157 L CA 1.399 56.166 54.840 -0.121 0.000 0.770 157 L CB -0.288 41.711 42.059 -0.100 0.000 0.914 157 L HN 0.308 nan 8.230 nan 0.000 0.439 158 K N -0.448 119.788 120.400 -0.273 0.000 2.097 158 K HA -0.094 4.226 4.320 0.001 0.000 0.205 158 K C 2.012 178.526 176.600 -0.143 0.000 1.050 158 K CA 0.952 57.094 56.287 -0.241 0.000 0.938 158 K CB -0.103 32.180 32.500 -0.361 0.000 0.718 158 K HN 0.057 nan 8.250 nan 0.000 0.442 159 V N 1.756 121.590 119.914 -0.132 0.000 2.594 159 V HA -0.254 3.867 4.120 0.001 0.000 0.253 159 V C 2.492 178.556 176.094 -0.051 0.000 1.069 159 V CA 2.268 64.520 62.300 -0.080 0.000 1.082 159 V CB -0.996 30.784 31.823 -0.072 0.000 0.680 159 V HN 0.578 nan 8.190 nan 0.000 0.469 160 T N -2.033 112.493 114.554 -0.046 0.000 2.833 160 T HA 0.014 4.365 4.350 0.001 0.000 0.269 160 T C 1.734 176.425 174.700 -0.013 0.000 1.054 160 T CA 1.408 63.499 62.100 -0.016 0.000 1.135 160 T CB -0.251 68.618 68.868 0.002 0.000 0.869 160 T HN 1.084 nan 8.240 nan 0.000 0.466 161 G N 1.349 110.130 108.800 -0.032 0.000 2.159 161 G HA2 -0.039 3.922 3.960 0.001 0.000 0.256 161 G HA3 -0.039 3.922 3.960 0.001 0.000 0.256 161 G C 0.255 175.139 174.900 -0.027 0.000 0.977 161 G CA 0.063 45.146 45.100 -0.028 0.000 0.652 161 G HN 1.299 nan 8.290 nan 0.000 0.531 162 A N 0.322 123.125 122.820 -0.028 0.000 2.488 162 A HA 0.578 4.898 4.320 0.001 0.000 0.249 162 A C 0.777 178.318 177.584 -0.073 0.000 1.083 162 A CA 0.960 52.968 52.037 -0.048 0.000 0.768 162 A CB 0.212 19.196 19.000 -0.027 0.000 1.017 162 A HN 1.123 nan 8.150 nan 0.000 0.496 163 K N 2.389 122.727 120.400 -0.103 0.000 2.139 163 K HA 0.645 4.966 4.320 0.001 0.000 0.243 163 K C -2.998 173.535 176.600 -0.111 0.000 0.983 163 K CA -2.121 54.114 56.287 -0.087 0.000 0.890 163 K CB 0.371 32.828 32.500 -0.072 0.000 1.090 163 K HN 0.263 nan 8.250 nan 0.000 0.445 164 P HA -0.053 nan 4.420 nan 0.000 0.262 164 P C 0.459 177.686 177.300 -0.122 0.000 1.182 164 P CA 1.421 64.467 63.100 -0.091 0.000 0.761 164 P CB 0.470 32.139 31.700 -0.053 0.000 0.795 165 G N 1.738 110.437 108.800 -0.167 0.000 2.232 165 G HA2 -0.195 3.766 3.960 0.001 0.000 0.226 165 G HA3 -0.195 3.766 3.960 0.001 0.000 0.226 165 G C 0.108 174.859 174.900 -0.249 0.000 0.996 165 G CA -0.324 44.666 45.100 -0.184 0.000 0.626 165 G HN 0.541 nan 8.290 nan 0.000 0.509 166 E N -0.913 119.109 120.200 -0.295 0.000 2.312 166 E HA 0.502 4.853 4.350 0.001 0.000 0.259 166 E C -0.595 175.884 176.600 -0.202 0.000 1.122 166 E CA -0.780 55.384 56.400 -0.394 0.000 0.922 166 E CB 0.749 30.021 29.700 -0.713 0.000 1.109 166 E HN 0.297 nan 8.360 nan 0.000 0.442 167 W N 1.052 122.455 121.300 0.172 0.000 2.433 167 W HA 0.383 5.043 4.660 0.000 0.000 0.315 167 W C -0.617 176.008 176.519 0.175 0.000 1.087 167 W CA -0.510 56.951 57.345 0.192 0.000 1.205 167 W CB 1.306 30.890 29.460 0.206 0.000 1.288 167 W HN 0.193 nan 8.180 nan 0.000 0.504 168 V N 0.677 120.789 119.914 0.331 0.000 2.735 168 V HA 0.941 5.062 4.120 0.001 0.000 0.310 168 V C -0.426 175.817 176.094 0.248 0.000 1.061 168 V CA -1.527 60.915 62.300 0.238 0.000 0.913 168 V CB 1.185 33.087 31.823 0.131 0.000 1.005 168 V HN 0.657 nan 8.190 nan 0.000 0.428 169 A N 5.335 128.291 122.820 0.226 0.000 2.292 169 A HA 0.854 5.174 4.320 0.001 0.000 0.319 169 A C -0.484 177.220 177.584 0.201 0.000 1.206 169 A CA -0.648 51.511 52.037 0.204 0.000 0.835 169 A CB 0.661 19.819 19.000 0.264 0.000 1.164 169 A HN 0.792 nan 8.150 nan 0.000 0.505 170 I N 2.925 123.558 120.570 0.106 0.000 2.328 170 I HA 0.183 4.354 4.170 0.001 0.000 0.287 170 I C -1.081 175.064 176.117 0.046 0.000 1.012 170 I CA -0.399 60.970 61.300 0.116 0.000 1.195 170 I CB 0.287 38.335 38.000 0.079 0.000 1.350 170 I HN 0.542 nan 8.210 nan 0.000 0.464 171 Y N 3.703 124.039 120.300 0.059 0.000 2.383 171 Y HA 0.528 5.079 4.550 0.001 0.000 0.344 171 Y C 1.079 177.009 175.900 0.052 0.000 0.986 171 Y CA -0.035 58.096 58.100 0.051 0.000 1.175 171 Y CB 1.122 39.617 38.460 0.058 0.000 1.152 171 Y HN 0.808 nan 8.280 nan 0.000 0.511 172 G N 4.507 113.362 108.800 0.091 0.000 3.436 172 G HA2 -0.133 3.827 3.960 0.001 0.000 0.685 172 G HA3 -0.133 3.827 3.960 0.001 0.000 0.685 172 G C -1.002 173.946 174.900 0.080 0.000 1.039 172 G CA -1.012 44.141 45.100 0.088 0.000 0.879 172 G HN 0.450 nan 8.290 nan 0.000 0.478 173 I N 3.423 124.031 120.570 0.063 0.000 2.517 173 I HA 0.400 4.570 4.170 0.001 0.000 0.289 173 I C 1.293 177.475 176.117 0.108 0.000 1.149 173 I CA 0.448 61.801 61.300 0.088 0.000 1.189 173 I CB -0.346 37.689 38.000 0.058 0.000 1.641 173 I HN 0.668 nan 8.210 nan 0.000 0.560 174 G N 1.250 110.134 108.800 0.141 0.000 3.194 174 G HA2 0.459 4.420 3.960 0.001 0.000 0.160 174 G HA3 0.459 4.420 3.960 0.001 0.000 0.160 174 G C 1.054 176.124 174.900 0.284 0.000 1.267 174 G CA 0.262 45.450 45.100 0.147 0.000 0.962 174 G HN 0.335 nan 8.290 nan 0.000 0.612 175 G N -0.143 108.802 108.800 0.243 0.000 2.529 175 G HA2 -0.160 3.801 3.960 0.001 0.000 0.219 175 G HA3 -0.160 3.801 3.960 0.001 0.000 0.219 175 G C 1.662 176.733 174.900 0.286 0.000 1.177 175 G CA 1.434 46.715 45.100 0.302 0.000 0.773 175 G HN 0.271 nan 8.290 nan 0.000 0.573 176 L N 0.915 122.253 121.223 0.192 0.000 2.145 176 L HA 0.275 4.616 4.340 0.001 0.000 0.201 176 L C 3.133 180.060 176.870 0.095 0.000 1.075 176 L CA 1.442 56.353 54.840 0.119 0.000 0.773 176 L CB -1.085 41.036 42.059 0.103 0.000 0.936 176 L HN 0.240 nan 8.230 nan 0.000 0.451 177 G N -0.150 108.731 108.800 0.135 0.000 2.529 177 G HA2 -0.356 3.605 3.960 0.001 0.000 0.219 177 G HA3 -0.356 3.605 3.960 0.001 0.000 0.219 177 G C 1.542 176.516 174.900 0.123 0.000 1.177 177 G CA 1.328 46.502 45.100 0.124 0.000 0.773 177 G HN 0.629 nan 8.290 nan 0.000 0.573 178 H N 0.092 119.198 119.070 0.061 0.000 2.456 178 H HA 0.026 4.582 4.556 0.001 0.000 0.296 178 H C 2.274 177.630 175.328 0.046 0.000 1.079 178 H CA 1.414 57.489 56.048 0.045 0.000 1.322 178 H CB -0.642 29.142 29.762 0.037 0.000 1.388 178 H HN 0.254 nan 8.280 nan 0.000 0.538 179 V N 1.419 121.071 119.914 -0.438 0.000 2.535 179 V HA -0.050 4.070 4.120 0.001 0.000 0.246 179 V C 3.153 179.252 176.094 0.009 0.000 1.045 179 V CA 1.130 63.255 62.300 -0.293 0.000 1.058 179 V CB -0.810 30.874 31.823 -0.232 0.000 0.689 179 V HN 0.634 nan 8.190 nan 0.000 0.461 180 A N 0.137 122.996 122.820 0.066 0.000 1.902 180 A HA -0.167 4.153 4.320 0.001 0.000 0.217 180 A C 2.390 180.027 177.584 0.089 0.000 1.181 180 A CA 2.051 54.164 52.037 0.127 0.000 0.623 180 A CB -0.716 18.339 19.000 0.092 0.000 0.818 180 A HN 0.314 nan 8.150 nan 0.000 0.443 181 V N 0.125 120.068 119.914 0.049 0.000 2.324 181 V HA -0.372 3.748 4.120 0.001 0.000 0.250 181 V C 2.669 178.759 176.094 -0.007 0.000 1.060 181 V CA 2.461 64.779 62.300 0.031 0.000 1.042 181 V CB -0.950 30.896 31.823 0.039 0.000 0.650 181 V HN 0.682 nan 8.190 nan 0.000 0.450 182 Q N -1.703 118.065 119.800 -0.054 0.000 2.083 182 Q HA -0.173 4.168 4.340 0.001 0.000 0.198 182 Q C 2.221 178.102 176.000 -0.199 0.000 0.969 182 Q CA 1.777 57.495 55.803 -0.141 0.000 0.838 182 Q CB -0.243 28.363 28.738 -0.220 0.000 0.900 182 Q HN 0.668 nan 8.270 nan 0.000 0.436 183 Y N 0.664 120.889 120.300 -0.126 0.000 2.181 183 Y HA -0.204 4.347 4.550 0.001 0.000 0.288 183 Y C 2.459 178.252 175.900 -0.179 0.000 1.146 183 Y CA 1.108 59.083 58.100 -0.207 0.000 1.164 183 Y CB -0.595 37.792 38.460 -0.122 0.000 0.982 183 Y HN 0.138 nan 8.280 nan 0.000 0.515 184 A N 0.186 123.036 122.820 0.051 0.000 1.908 184 A HA -0.200 4.121 4.320 0.001 0.000 0.218 184 A C 2.246 179.801 177.584 -0.048 0.000 1.181 184 A CA 1.795 53.831 52.037 -0.001 0.000 0.627 184 A CB -0.394 18.612 19.000 0.009 0.000 0.818 184 A HN 0.190 nan 8.150 nan 0.000 0.445 185 K N -0.124 120.241 120.400 -0.059 0.000 2.097 185 K HA 0.023 4.344 4.320 0.001 0.000 0.205 185 K C 2.101 178.663 176.600 -0.064 0.000 1.050 185 K CA 1.284 57.529 56.287 -0.071 0.000 0.938 185 K CB -0.854 31.609 32.500 -0.062 0.000 0.718 185 K HN 0.462 nan 8.250 nan 0.000 0.442 186 A N 0.560 123.326 122.820 -0.089 0.000 2.121 186 A HA -0.028 4.293 4.320 0.001 0.000 0.218 186 A C 1.824 179.394 177.584 -0.023 0.000 1.154 186 A CA 0.945 52.944 52.037 -0.063 0.000 0.679 186 A CB -0.362 18.525 19.000 -0.189 0.000 0.795 186 A HN 0.218 nan 8.150 nan 0.000 0.458 187 M N -1.074 118.491 119.600 -0.058 0.000 2.453 187 M HA 0.229 4.710 4.480 0.001 0.000 0.239 187 M C 1.162 177.452 176.300 -0.015 0.000 1.151 187 M CA 0.699 55.995 55.300 -0.006 0.000 0.989 187 M CB 0.409 32.999 32.600 -0.017 0.000 1.548 187 M HN 0.526 nan 8.290 nan 0.000 0.479 188 G N 1.291 110.070 108.800 -0.035 0.000 2.143 188 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 188 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 188 G C -0.107 174.721 174.900 -0.119 0.000 0.991 188 G CA -0.109 44.953 45.100 -0.063 0.000 0.689 188 G HN 0.425 nan 8.290 nan 0.000 0.522 189 L N -0.118 121.027 121.223 -0.131 0.000 2.375 189 L HA 0.533 4.874 4.340 0.001 0.000 0.268 189 L C 0.167 176.862 176.870 -0.291 0.000 1.058 189 L CA -1.268 53.456 54.840 -0.194 0.000 0.803 189 L CB 0.947 42.933 42.059 -0.121 0.000 1.212 189 L HN -0.016 nan 8.230 nan 0.000 0.451 190 N N 0.673 119.061 118.700 -0.521 0.000 2.430 190 N HA 0.457 5.197 4.740 0.001 0.000 0.292 190 N C -0.935 174.310 175.510 -0.442 0.000 1.051 190 N CA -0.317 52.231 53.050 -0.836 0.000 0.917 190 N CB 2.404 39.633 38.487 -2.098 0.000 1.164 190 N HN 0.156 nan 8.380 nan 0.000 0.484 191 V N 1.608 121.438 119.914 -0.138 0.000 2.628 191 V HA 0.427 4.547 4.120 0.001 0.000 0.306 191 V C -0.050 176.254 176.094 0.350 0.000 1.045 191 V CA -0.812 61.578 62.300 0.149 0.000 0.905 191 V CB 2.183 34.046 31.823 0.068 0.000 0.997 191 V HN 0.292 nan 8.190 nan 0.000 0.436 192 V N 3.707 123.816 119.914 0.325 0.000 2.350 192 V HA 0.670 4.791 4.120 0.001 0.000 0.285 192 V C 0.391 176.529 176.094 0.073 0.000 1.014 192 V CA -0.556 61.886 62.300 0.237 0.000 0.831 192 V CB 1.478 33.436 31.823 0.226 0.000 1.000 192 V HN 0.991 nan 8.190 nan 0.000 0.433 193 A N 5.363 128.195 122.820 0.020 0.000 2.289 193 A HA 0.776 5.097 4.320 0.001 0.000 0.298 193 A C -0.465 177.020 177.584 -0.164 0.000 1.208 193 A CA -0.351 51.656 52.037 -0.050 0.000 0.845 193 A CB 0.835 19.828 19.000 -0.012 0.000 1.125 193 A HN 0.685 nan 8.150 nan 0.000 0.517 194 V N 3.591 123.349 119.914 -0.261 0.000 2.487 194 V HA 0.607 4.728 4.120 0.001 0.000 0.298 194 V C -0.545 175.412 176.094 -0.230 0.000 1.028 194 V CA -0.508 61.567 62.300 -0.376 0.000 0.860 194 V CB 1.554 32.865 31.823 -0.855 0.000 0.991 194 V HN 0.997 nan 8.190 nan 0.000 0.427 195 D N 2.542 122.851 120.400 -0.152 0.000 2.706 195 D HA 0.269 4.909 4.640 0.001 0.000 0.227 195 D C 0.577 176.845 176.300 -0.054 0.000 1.233 195 D CA -0.468 53.492 54.000 -0.067 0.000 0.768 195 D CB 2.440 43.217 40.800 -0.038 0.000 1.490 195 D HN 0.511 nan 8.370 nan 0.000 0.458 196 I N -0.519 120.039 120.570 -0.020 0.000 3.111 196 I HA 0.287 4.458 4.170 0.001 0.000 0.272 196 I C 0.830 176.938 176.117 -0.015 0.000 1.268 196 I CA 0.236 61.527 61.300 -0.015 0.000 1.467 196 I CB 0.076 38.080 38.000 0.005 0.000 1.087 196 I HN 0.197 nan 8.210 nan 0.000 0.467 197 G N 1.268 110.060 108.800 -0.014 0.000 2.415 197 G HA2 0.188 4.148 3.960 0.001 0.000 0.317 197 G HA3 0.188 4.148 3.960 0.001 0.000 0.317 197 G C 0.042 174.931 174.900 -0.019 0.000 1.152 197 G CA -0.343 44.751 45.100 -0.011 0.000 0.956 197 G HN 0.077 nan 8.290 nan 0.000 0.458 198 D N 1.294 121.681 120.400 -0.020 0.000 2.228 198 D HA -0.175 4.466 4.640 0.001 0.000 0.203 198 D C 1.930 178.221 176.300 -0.016 0.000 0.988 198 D CA 1.118 55.105 54.000 -0.023 0.000 0.864 198 D CB 0.312 41.100 40.800 -0.019 0.000 0.928 198 D HN 0.761 nan 8.370 nan 0.000 0.469 199 E N 1.211 121.404 120.200 -0.012 0.000 2.038 199 E HA -0.226 4.124 4.350 0.001 0.000 0.195 199 E C 1.684 178.277 176.600 -0.012 0.000 1.000 199 E CA 1.064 57.458 56.400 -0.010 0.000 0.803 199 E CB 0.200 29.894 29.700 -0.009 0.000 0.750 199 E HN 0.038 nan 8.360 nan 0.000 0.448 200 K N 0.532 120.925 120.400 -0.011 0.000 2.097 200 K HA -0.116 4.204 4.320 0.001 0.000 0.206 200 K C 2.377 178.973 176.600 -0.006 0.000 1.049 200 K CA 0.889 57.171 56.287 -0.008 0.000 0.933 200 K CB -0.453 32.046 32.500 -0.002 0.000 0.717 200 K HN 0.335 nan 8.250 nan 0.000 0.442 201 L N 1.051 122.264 121.223 -0.017 0.000 2.093 201 L HA -0.141 4.200 4.340 0.001 0.000 0.208 201 L C 2.301 179.166 176.870 -0.007 0.000 1.085 201 L CA 1.197 56.025 54.840 -0.021 0.000 0.755 201 L CB -0.456 41.578 42.059 -0.043 0.000 0.904 201 L HN 0.246 nan 8.230 nan 0.000 0.435 202 E N 0.206 120.402 120.200 -0.006 0.000 2.110 202 E HA -0.226 4.124 4.350 0.001 0.000 0.193 202 E C 2.290 178.893 176.600 0.005 0.000 0.988 202 E CA 0.851 57.252 56.400 0.001 0.000 0.804 202 E CB -0.072 29.627 29.700 -0.001 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 L N 0.844 122.069 121.223 0.003 0.000 2.017 203 L HA -0.163 4.178 4.340 0.001 0.000 0.208 203 L C 2.439 179.323 176.870 0.024 0.000 1.073 203 L CA 1.447 56.292 54.840 0.008 0.000 0.745 203 L CB -0.425 41.632 42.059 -0.004 0.000 0.894 203 L HN 0.097 nan 8.230 nan 0.000 0.432 204 A N 0.112 122.948 122.820 0.027 0.000 1.940 204 A HA -0.256 4.064 4.320 0.001 0.000 0.219 204 A C 2.204 179.807 177.584 0.032 0.000 1.176 204 A CA 1.917 53.976 52.037 0.037 0.000 0.631 204 A CB -0.388 18.629 19.000 0.029 0.000 0.814 204 A HN 0.484 nan 8.150 nan 0.000 0.446 205 K N -0.221 120.194 120.400 0.026 0.000 2.057 205 K HA -0.140 4.180 4.320 0.001 0.000 0.206 205 K C 1.839 178.454 176.600 0.025 0.000 1.050 205 K CA 1.521 57.826 56.287 0.030 0.000 0.935 205 K CB -0.194 32.322 32.500 0.027 0.000 0.715 205 K HN 0.650 nan 8.250 nan 0.000 0.439 206 E N 0.854 121.067 120.200 0.021 0.000 2.204 206 E HA -0.122 4.228 4.350 0.001 0.000 0.194 206 E C 1.741 178.352 176.600 0.019 0.000 0.989 206 E CA 0.731 57.141 56.400 0.018 0.000 0.824 206 E CB -0.033 29.676 29.700 0.015 0.000 0.756 206 E HN 0.286 nan 8.360 nan 0.000 0.477 207 L N -0.422 120.816 121.223 0.025 0.000 2.599 207 L HA 0.126 4.466 4.340 0.001 0.000 0.230 207 L C 1.424 178.299 176.870 0.009 0.000 1.141 207 L CA 0.530 55.384 54.840 0.023 0.000 0.877 207 L CB 0.190 42.277 42.059 0.046 0.000 1.009 207 L HN 0.339 nan 8.230 nan 0.000 0.447 208 G N -0.634 108.174 108.800 0.013 0.000 2.205 208 G HA2 -0.171 3.789 3.960 0.001 0.000 0.180 208 G HA3 -0.171 3.789 3.960 0.001 0.000 0.180 208 G C 0.407 175.316 174.900 0.016 0.000 1.004 208 G CA -0.232 44.872 45.100 0.006 0.000 0.670 208 G HN 0.373 nan 8.290 nan 0.000 0.496 209 A N 0.644 123.484 122.820 0.033 0.000 2.540 209 A HA 0.467 4.788 4.320 0.001 0.000 0.239 209 A C 1.187 178.822 177.584 0.085 0.000 1.061 209 A CA 1.105 53.177 52.037 0.059 0.000 0.758 209 A CB 0.218 19.255 19.000 0.061 0.000 0.991 209 A HN 0.278 nan 8.150 nan 0.000 0.502 210 D N 0.508 120.989 120.400 0.134 0.000 2.213 210 D HA 0.121 4.762 4.640 0.001 0.000 0.205 210 D C -0.221 176.234 176.300 0.259 0.000 0.961 210 D CA 1.088 55.205 54.000 0.194 0.000 0.853 210 D CB 0.142 41.078 40.800 0.226 0.000 0.967 210 D HN 0.301 nan 8.370 nan 0.000 0.496 211 L N 0.206 121.600 121.223 0.285 0.000 2.434 211 L HA 0.317 4.658 4.340 0.001 0.000 0.260 211 L C -0.697 176.265 176.870 0.153 0.000 0.983 211 L CA -1.195 53.804 54.840 0.264 0.000 0.820 211 L CB 2.417 44.687 42.059 0.352 0.000 1.361 211 L HN -0.194 nan 8.230 nan 0.000 0.410 212 V N 0.081 120.031 119.914 0.060 0.000 2.962 212 V HA 0.990 5.111 4.120 0.001 0.000 0.313 212 V C -1.407 174.474 176.094 -0.355 0.000 1.099 212 V CA -0.890 61.350 62.300 -0.100 0.000 0.971 212 V CB 2.076 33.864 31.823 -0.057 0.000 1.028 212 V HN 0.602 nan 8.190 nan 0.000 0.430 213 V N 2.085 121.738 119.914 -0.434 0.000 2.924 213 V HA 0.559 4.680 4.120 0.001 0.000 0.300 213 V C -1.579 174.307 176.094 -0.347 0.000 1.227 213 V CA -0.378 61.553 62.300 -0.615 0.000 0.954 213 V CB 2.075 33.209 31.823 -1.148 0.000 1.055 213 V HN 1.202 nan 8.190 nan 0.000 0.429 214 N N 6.652 125.201 118.700 -0.251 0.000 2.457 214 N HA 0.482 5.223 4.740 0.001 0.000 0.250 214 N C -2.081 173.359 175.510 -0.117 0.000 0.982 214 N CA -1.888 51.073 53.050 -0.148 0.000 0.941 214 N CB 2.397 40.826 38.487 -0.097 0.000 1.120 214 N HN 0.363 nan 8.380 nan 0.000 0.505 215 P HA -0.090 nan 4.420 nan 0.000 0.221 215 P C 1.218 178.509 177.300 -0.014 0.000 1.145 215 P CA 0.639 63.719 63.100 -0.034 0.000 0.795 215 P CB 0.475 32.181 31.700 0.010 0.000 0.775 216 L N -0.867 120.344 121.223 -0.019 0.000 2.240 216 L HA -0.032 4.308 4.340 0.001 0.000 0.211 216 L C 1.852 178.715 176.870 -0.011 0.000 1.106 216 L CA 1.802 56.637 54.840 -0.008 0.000 0.793 216 L CB -0.815 41.240 42.059 -0.006 0.000 0.927 216 L HN -0.085 nan 8.230 nan 0.000 0.446 217 K N -0.808 119.578 120.400 -0.024 0.000 2.367 217 K HA 0.177 4.498 4.320 0.001 0.000 0.194 217 K C 0.271 176.863 176.600 -0.013 0.000 1.027 217 K CA 0.092 56.368 56.287 -0.018 0.000 1.075 217 K CB 0.984 33.469 32.500 -0.026 0.000 0.845 217 K HN 0.240 nan 8.250 nan 0.000 0.529 218 E N 0.578 120.767 120.200 -0.019 0.000 2.392 218 E HA 0.009 4.360 4.350 0.001 0.000 0.281 218 E C -1.965 174.638 176.600 0.005 0.000 1.088 218 E CA -0.616 55.785 56.400 0.001 0.000 0.850 218 E CB 1.240 30.945 29.700 0.008 0.000 1.267 218 E HN -0.114 nan 8.360 nan 0.000 0.438 219 D N 2.026 122.448 120.400 0.037 0.000 2.342 219 D HA 0.176 4.816 4.640 0.001 0.000 0.260 219 D C 0.756 177.100 176.300 0.072 0.000 1.278 219 D CA 0.841 54.871 54.000 0.050 0.000 0.910 219 D CB 1.219 42.051 40.800 0.055 0.000 1.079 219 D HN 0.574 nan 8.370 nan 0.000 0.496 220 A N 4.492 127.338 122.820 0.044 0.000 1.883 220 A HA -0.133 4.187 4.320 0.001 0.000 0.217 220 A C 2.157 179.822 177.584 0.134 0.000 1.186 220 A CA 1.906 53.965 52.037 0.036 0.000 0.624 220 A CB -0.588 18.418 19.000 0.011 0.000 0.822 220 A HN 0.654 nan 8.150 nan 0.000 0.444 221 A N -0.339 122.557 122.820 0.126 0.000 1.902 221 A HA -0.195 4.126 4.320 0.001 0.000 0.217 221 A C 2.155 179.792 177.584 0.088 0.000 1.181 221 A CA 2.104 54.207 52.037 0.110 0.000 0.623 221 A CB -0.464 18.583 19.000 0.078 0.000 0.818 221 A HN 0.582 nan 8.150 nan 0.000 0.443 222 K N -1.517 118.936 120.400 0.087 0.000 2.057 222 K HA -0.148 4.173 4.320 0.001 0.000 0.206 222 K C 1.827 178.471 176.600 0.074 0.000 1.050 222 K CA 1.519 57.842 56.287 0.061 0.000 0.935 222 K CB -0.345 32.188 32.500 0.055 0.000 0.715 222 K HN 0.399 nan 8.250 nan 0.000 0.439 223 F N 1.597 121.524 119.950 -0.038 0.000 2.069 223 F HA -0.219 4.309 4.527 0.001 0.000 0.298 223 F C 1.999 177.746 175.800 -0.089 0.000 1.113 223 F CA 1.848 59.814 58.000 -0.056 0.000 1.214 223 F CB -0.176 38.795 39.000 -0.048 0.000 0.978 223 F HN -0.012 nan 8.300 nan 0.000 0.474 224 M N -0.379 119.340 119.600 0.198 0.000 2.229 224 M HA -0.166 4.314 4.480 0.001 0.000 0.264 224 M C 1.997 178.213 176.300 -0.140 0.000 1.063 224 M CA 1.395 56.698 55.300 0.005 0.000 1.114 224 M CB -0.318 32.337 32.600 0.090 0.000 1.387 224 M HN -0.033 nan 8.290 nan 0.000 0.420 225 K N 0.670 121.018 120.400 -0.086 0.000 2.057 225 K HA -0.089 4.231 4.320 0.001 0.000 0.206 225 K C 1.680 178.188 176.600 -0.154 0.000 1.050 225 K CA 1.394 57.616 56.287 -0.108 0.000 0.935 225 K CB -0.130 32.333 32.500 -0.062 0.000 0.715 225 K HN 0.364 nan 8.250 nan 0.000 0.439 226 E N -0.277 119.817 120.200 -0.176 0.000 2.076 226 E HA -0.088 4.263 4.350 0.001 0.000 0.190 226 E C 1.740 178.169 176.600 -0.285 0.000 0.979 226 E CA 0.754 57.033 56.400 -0.202 0.000 0.807 226 E CB 0.138 29.727 29.700 -0.186 0.000 0.761 226 E HN 0.053 nan 8.360 nan 0.000 0.454 227 K N 0.330 120.469 120.400 -0.435 0.000 2.076 227 K HA -0.050 4.271 4.320 0.001 0.000 0.204 227 K C 2.048 178.376 176.600 -0.454 0.000 1.051 227 K CA 1.263 57.249 56.287 -0.501 0.000 0.949 227 K CB 0.242 32.266 32.500 -0.794 0.000 0.726 227 K HN 0.205 nan 8.250 nan 0.000 0.443 228 V N -4.772 114.849 119.914 -0.488 0.000 3.398 228 V HA 0.441 4.561 4.120 0.001 0.000 0.298 228 V C 0.793 176.681 176.094 -0.344 0.000 1.496 228 V CA 0.372 62.338 62.300 -0.556 0.000 1.044 228 V CB 0.346 31.512 31.823 -1.094 0.000 0.880 228 V HN 0.290 nan 8.190 nan 0.000 0.443 229 G N -0.150 108.495 108.800 -0.258 0.000 2.149 229 G HA2 0.297 4.258 3.960 0.001 0.000 0.235 229 G HA3 0.297 4.258 3.960 0.001 0.000 0.235 229 G C 1.016 175.807 174.900 -0.181 0.000 1.018 229 G CA 0.144 45.135 45.100 -0.182 0.000 0.728 229 G HN 2.512 nan 8.290 nan 0.000 0.508 230 G N -2.291 106.399 108.800 -0.183 0.000 3.019 230 G HA2 0.352 4.313 3.960 0.001 0.000 0.686 230 G HA3 0.352 4.313 3.960 0.001 0.000 0.686 230 G C 0.344 175.148 174.900 -0.160 0.000 1.056 230 G CA 0.076 45.090 45.100 -0.144 0.000 0.774 230 G HN 2.053 nan 8.290 nan 0.000 0.583 231 V N 0.044 119.924 119.914 -0.056 0.000 3.051 231 V HA 0.549 4.669 4.120 0.001 0.000 0.306 231 V C 1.495 177.588 176.094 -0.002 0.000 1.083 231 V CA 0.675 63.014 62.300 0.065 0.000 1.104 231 V CB 1.075 33.005 31.823 0.179 0.000 1.027 231 V HN 0.773 nan 8.190 nan 0.000 0.483 232 H N 1.811 120.957 119.070 0.126 0.000 2.502 232 H HA 0.609 5.165 4.556 0.001 0.000 0.283 232 H C 0.800 176.156 175.328 0.046 0.000 1.015 232 H CA 1.367 57.459 56.048 0.074 0.000 1.298 232 H CB 0.214 30.026 29.762 0.084 0.000 1.411 232 H HN 1.079 nan 8.280 nan 0.000 0.556 233 A N -0.448 122.481 122.820 0.182 0.000 2.601 233 A HA 0.793 5.113 4.320 0.001 0.000 0.291 233 A C -1.490 176.169 177.584 0.126 0.000 1.075 233 A CA -0.205 51.898 52.037 0.110 0.000 0.671 233 A CB 0.856 19.911 19.000 0.092 0.000 1.277 233 A HN 0.254 nan 8.150 nan 0.000 0.417 234 A N -0.067 122.814 122.820 0.102 0.000 2.449 234 A HA 0.725 5.045 4.320 0.001 0.000 0.302 234 A C -1.394 176.262 177.584 0.121 0.000 1.048 234 A CA -0.470 51.656 52.037 0.148 0.000 0.708 234 A CB 1.608 20.688 19.000 0.135 0.000 1.274 234 A HN 1.587 nan 8.150 nan 0.000 0.410 235 V N 2.524 122.534 119.914 0.160 0.000 2.378 235 V HA 0.379 4.499 4.120 0.001 0.000 0.288 235 V C -0.443 175.751 176.094 0.167 0.000 1.016 235 V CA -0.514 61.859 62.300 0.121 0.000 0.840 235 V CB 1.487 33.366 31.823 0.094 0.000 0.994 235 V HN 0.652 nan 8.190 nan 0.000 0.431 236 V N 4.645 124.631 119.914 0.121 0.000 2.334 236 V HA 0.200 4.321 4.120 0.001 0.000 0.267 236 V C 1.402 177.557 176.094 0.101 0.000 1.040 236 V CA 0.320 62.698 62.300 0.130 0.000 0.866 236 V CB 0.872 32.739 31.823 0.074 0.000 1.019 236 V HN 1.038 nan 8.190 nan 0.000 0.468 237 T N 1.220 115.847 114.554 0.122 0.000 3.035 237 T HA 0.151 4.502 4.350 0.001 0.000 0.259 237 T C 0.914 175.653 174.700 0.065 0.000 1.078 237 T CA 0.721 62.872 62.100 0.084 0.000 1.132 237 T CB 0.253 69.178 68.868 0.095 0.000 0.900 237 T HN 0.712 nan 8.240 nan 0.000 0.480 238 A N 2.089 124.961 122.820 0.085 0.000 2.937 238 A HA 0.661 4.981 4.320 0.001 0.000 0.338 238 A C -0.033 177.588 177.584 0.061 0.000 1.273 238 A CA -0.677 51.396 52.037 0.060 0.000 0.937 238 A CB 0.107 19.151 19.000 0.073 0.000 1.133 238 A HN 0.315 nan 8.150 nan 0.000 0.491 239 V N 2.523 122.456 119.914 0.032 0.000 2.529 239 V HA 0.430 4.551 4.120 0.001 0.000 0.292 239 V C 0.682 176.786 176.094 0.017 0.000 1.028 239 V CA 0.941 63.253 62.300 0.019 0.000 1.074 239 V CB 0.232 32.035 31.823 -0.033 0.000 0.958 239 V HN 1.043 nan 8.190 nan 0.000 0.481 240 S N 3.186 118.910 115.700 0.040 0.000 2.565 240 S HA 0.437 4.908 4.470 0.001 0.000 0.269 240 S C 0.303 174.945 174.600 0.069 0.000 1.153 240 S CA -0.832 57.392 58.200 0.039 0.000 0.835 240 S CB 1.827 65.056 63.200 0.048 0.000 1.122 240 S HN 0.545 nan 8.310 nan 0.000 0.462 241 K N 1.187 121.620 120.400 0.054 0.000 2.034 241 K HA -0.063 4.258 4.320 0.001 0.000 0.214 241 K C -0.735 175.927 176.600 0.103 0.000 1.051 241 K CA 2.344 58.682 56.287 0.084 0.000 0.931 241 K CB -1.023 31.504 32.500 0.046 0.000 0.715 241 K HN 0.623 nan 8.250 nan 0.000 0.446 242 P HA -0.118 nan 4.420 nan 0.000 0.217 242 P C 0.979 178.314 177.300 0.057 0.000 1.151 242 P CA 1.676 64.809 63.100 0.055 0.000 0.828 242 P CB 0.029 31.759 31.700 0.050 0.000 0.788 243 A N -0.220 122.646 122.820 0.078 0.000 1.898 243 A HA -0.163 4.158 4.320 0.001 0.000 0.216 243 A C 2.132 179.664 177.584 -0.087 0.000 1.181 243 A CA 1.233 53.305 52.037 0.059 0.000 0.620 243 A CB -1.793 17.276 19.000 0.115 0.000 0.819 243 A HN 0.149 nan 8.150 nan 0.000 0.442 244 F N 0.723 120.596 119.950 -0.130 0.000 2.134 244 F HA -0.170 4.357 4.527 0.001 0.000 0.299 244 F C 2.402 178.143 175.800 -0.097 0.000 1.097 244 F CA 2.116 60.033 58.000 -0.137 0.000 1.264 244 F CB -0.468 38.486 39.000 -0.077 0.000 1.001 244 F HN 0.411 nan 8.300 nan 0.000 0.479 245 Q N -0.508 119.175 119.800 -0.196 0.000 2.084 245 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 245 Q C 2.453 178.333 176.000 -0.199 0.000 0.978 245 Q CA 1.986 57.626 55.803 -0.272 0.000 0.844 245 Q CB -0.438 28.236 28.738 -0.106 0.000 0.898 245 Q HN 0.444 nan 8.270 nan 0.000 0.426 246 S N -0.407 115.216 115.700 -0.129 0.000 2.356 246 S HA -0.167 4.304 4.470 0.001 0.000 0.223 246 S C 1.964 176.491 174.600 -0.121 0.000 1.032 246 S CA 1.310 59.487 58.200 -0.039 0.000 1.005 246 S CB -0.462 62.809 63.200 0.118 0.000 0.867 246 S HN 0.568 nan 8.310 nan 0.000 0.449 247 A N 0.178 122.708 122.820 -0.483 0.000 1.908 247 A HA -0.103 4.217 4.320 0.001 0.000 0.218 247 A C 2.062 179.495 177.584 -0.253 0.000 1.181 247 A CA 1.856 53.558 52.037 -0.558 0.000 0.627 247 A CB -1.313 17.171 19.000 -0.861 0.000 0.818 247 A HN 0.772 nan 8.150 nan 0.000 0.445 248 Y N 1.105 121.111 120.300 -0.491 0.000 2.256 248 Y HA -0.197 4.354 4.550 0.001 0.000 0.288 248 Y C 1.933 177.692 175.900 -0.236 0.000 1.155 248 Y CA 2.063 59.903 58.100 -0.433 0.000 1.203 248 Y CB -0.518 37.514 38.460 -0.712 0.000 0.980 248 Y HN 0.469 nan 8.280 nan 0.000 0.530 249 N N -1.084 117.645 118.700 0.049 0.000 2.446 249 N HA -0.082 4.659 4.740 0.001 0.000 0.179 249 N C 1.582 177.093 175.510 0.001 0.000 1.054 249 N CA 0.733 53.815 53.050 0.053 0.000 0.905 249 N CB -0.025 38.497 38.487 0.058 0.000 0.973 249 N HN 0.367 nan 8.380 nan 0.000 0.448 250 S N -0.022 115.681 115.700 0.005 0.000 2.524 250 S HA 0.174 4.644 4.470 0.001 0.000 0.216 250 S C 0.655 175.249 174.600 -0.010 0.000 0.987 250 S CA -0.244 57.978 58.200 0.036 0.000 0.909 250 S CB -0.008 63.278 63.200 0.144 0.000 0.781 250 S HN 0.084 nan 8.310 nan 0.000 0.521 251 I N 3.445 123.975 120.570 -0.066 0.000 2.638 251 I HA 0.244 4.414 4.170 0.001 0.000 0.286 251 I C 0.874 176.915 176.117 -0.127 0.000 1.088 251 I CA -0.816 60.429 61.300 -0.091 0.000 1.397 251 I CB 0.869 38.788 38.000 -0.134 0.000 1.414 251 I HN 0.325 nan 8.210 nan 0.000 0.566 252 R N 5.305 125.726 120.500 -0.131 0.000 2.577 252 R HA 0.442 4.782 4.340 0.001 0.000 0.269 252 R C -0.398 175.823 176.300 -0.132 0.000 1.084 252 R CA -0.810 55.204 56.100 -0.143 0.000 1.163 252 R CB 0.450 30.636 30.300 -0.190 0.000 1.100 252 R HN 0.477 nan 8.270 nan 0.000 0.547 253 R N -0.004 120.426 120.500 -0.115 0.000 2.638 253 R HA 0.032 4.372 4.340 0.001 0.000 0.268 253 R C 0.837 177.087 176.300 -0.084 0.000 1.006 253 R CA 1.467 57.505 56.100 -0.103 0.000 1.088 253 R CB 0.073 30.323 30.300 -0.083 0.000 0.950 253 R HN 1.031 nan 8.270 nan 0.000 0.419 254 G N 1.334 110.086 108.800 -0.081 0.000 2.162 254 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 254 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 254 G C 0.500 175.375 174.900 -0.042 0.000 0.976 254 G CA 0.018 45.087 45.100 -0.052 0.000 0.655 254 G HN 0.908 nan 8.290 nan 0.000 0.533 255 G N -0.548 108.210 108.800 -0.069 0.000 2.580 255 G HA2 0.758 4.719 3.960 0.001 0.000 0.278 255 G HA3 0.758 4.719 3.960 0.001 0.000 0.278 255 G C 0.106 174.974 174.900 -0.052 0.000 1.212 255 G CA 0.347 45.419 45.100 -0.047 0.000 0.939 255 G HN 1.562 nan 8.290 nan 0.000 0.513 256 A N -1.185 121.624 122.820 -0.019 0.000 2.342 256 A HA 0.535 4.856 4.320 0.001 0.000 0.323 256 A C -0.581 177.000 177.584 -0.005 0.000 1.125 256 A CA -0.485 51.545 52.037 -0.012 0.000 0.785 256 A CB 1.385 20.389 19.000 0.006 0.000 1.221 256 A HN 1.096 nan 8.150 nan 0.000 0.463 257 C N 3.669 122.973 119.300 0.006 0.000 2.291 257 C HA 0.633 5.093 4.460 0.001 0.000 0.322 257 C C -0.461 174.574 174.990 0.076 0.000 1.205 257 C CA -0.281 58.762 59.018 0.041 0.000 1.495 257 C CB -0.845 26.930 27.740 0.058 0.000 2.127 257 C HN 0.650 nan 8.230 nan 0.000 0.452 258 V N 8.113 128.061 119.914 0.058 0.000 2.383 258 V HA 0.368 4.489 4.120 0.001 0.000 0.275 258 V C 0.125 176.245 176.094 0.044 0.000 1.036 258 V CA -0.229 62.094 62.300 0.039 0.000 0.889 258 V CB 1.266 33.098 31.823 0.015 0.000 0.985 258 V HN 0.716 nan 8.190 nan 0.000 0.459 259 L N 5.089 126.324 121.223 0.020 0.000 2.275 259 L HA 0.449 4.789 4.340 0.001 0.000 0.288 259 L C 0.632 177.485 176.870 -0.029 0.000 1.046 259 L CA -0.241 54.596 54.840 -0.004 0.000 0.805 259 L CB 1.612 43.637 42.059 -0.057 0.000 1.193 259 L HN 0.427 nan 8.230 nan 0.000 0.426 260 V N 1.804 121.707 119.914 -0.018 0.000 3.612 260 V HA 0.167 4.287 4.120 0.001 0.000 0.268 260 V C 1.172 177.242 176.094 -0.040 0.000 1.365 260 V CA 0.396 62.679 62.300 -0.029 0.000 1.044 260 V CB 0.955 32.776 31.823 -0.002 0.000 0.820 260 V HN 0.869 nan 8.190 nan 0.000 0.444 261 G N -0.174 108.605 108.800 -0.033 0.000 2.572 261 G HA2 0.480 4.441 3.960 0.001 0.000 0.261 261 G HA3 0.480 4.441 3.960 0.001 0.000 0.261 261 G C -0.485 174.372 174.900 -0.073 0.000 1.197 261 G CA -0.291 44.786 45.100 -0.037 0.000 0.870 261 G HN 0.251 nan 8.290 nan 0.000 0.548 262 L N 2.452 123.642 121.223 -0.054 0.000 2.637 262 L HA 0.275 4.615 4.340 0.001 0.000 0.241 262 L C -1.863 174.971 176.870 -0.060 0.000 1.398 262 L CA -1.210 53.572 54.840 -0.098 0.000 0.895 262 L CB 1.311 43.301 42.059 -0.115 0.000 1.183 262 L HN 0.410 nan 8.230 nan 0.000 0.497 263 P HA 0.380 nan 4.420 nan 0.000 0.284 263 P C -2.202 175.057 177.300 -0.069 0.000 1.258 263 P CA -1.145 61.928 63.100 -0.046 0.000 0.824 263 P CB 1.138 32.810 31.700 -0.046 0.000 1.038 264 P HA 0.188 nan 4.420 nan 0.000 0.257 264 P C 0.253 177.526 177.300 -0.046 0.000 1.281 264 P CA 0.347 63.423 63.100 -0.040 0.000 0.826 264 P CB 0.942 32.644 31.700 0.003 0.000 1.237 265 E N 1.204 121.372 120.200 -0.052 0.000 2.302 265 E HA 0.253 4.604 4.350 0.001 0.000 0.255 265 E C -0.574 175.979 176.600 -0.078 0.000 1.099 265 E CA -0.666 55.703 56.400 -0.052 0.000 0.929 265 E CB 1.059 30.736 29.700 -0.038 0.000 1.203 265 E HN 0.009 nan 8.360 nan 0.000 0.459 266 E N 1.070 121.227 120.200 -0.071 0.000 2.191 266 E HA 0.332 4.682 4.350 0.001 0.000 0.274 266 E C -0.882 175.658 176.600 -0.101 0.000 0.948 266 E CA -0.575 55.772 56.400 -0.089 0.000 0.802 266 E CB 1.141 30.802 29.700 -0.065 0.000 1.137 266 E HN 0.210 nan 8.360 nan 0.000 0.397 267 M N 2.938 122.446 119.600 -0.153 0.000 2.101 267 M HA 0.383 4.863 4.480 0.001 0.000 0.340 267 M C -2.361 173.893 176.300 -0.078 0.000 1.057 267 M CA -2.262 52.934 55.300 -0.175 0.000 0.984 267 M CB 0.845 33.137 32.600 -0.514 0.000 1.560 267 M HN 0.434 nan 8.290 nan 0.000 0.435 268 P HA 0.479 nan 4.420 nan 0.000 0.280 268 P C -0.831 176.499 177.300 0.050 0.000 1.244 268 P CA -0.420 62.687 63.100 0.012 0.000 0.784 268 P CB 0.511 32.211 31.700 -0.002 0.000 0.913 269 I N 0.115 120.700 120.570 0.024 0.000 2.545 269 I HA 0.626 4.796 4.170 0.001 0.000 0.292 269 I C -2.697 173.391 176.117 -0.048 0.000 1.040 269 I CA -3.106 58.185 61.300 -0.015 0.000 1.068 269 I CB 2.093 40.163 38.000 0.115 0.000 1.251 269 I HN 0.081 nan 8.210 nan 0.000 0.424 270 P HA 0.366 nan 4.420 nan 0.000 0.270 270 P C 0.557 177.906 177.300 0.082 0.000 1.242 270 P CA -0.205 62.884 63.100 -0.018 0.000 0.768 270 P CB 0.949 32.621 31.700 -0.046 0.000 0.820 271 I N 1.878 122.509 120.570 0.101 0.000 2.233 271 I HA -0.196 3.975 4.170 0.001 0.000 0.243 271 I C 1.936 178.147 176.117 0.157 0.000 1.093 271 I CA 1.096 62.466 61.300 0.117 0.000 1.380 271 I CB -0.426 37.635 38.000 0.101 0.000 1.067 271 I HN 0.276 nan 8.210 nan 0.000 0.413 272 F N 2.397 122.365 119.950 0.030 0.000 2.095 272 F HA -0.268 4.260 4.527 0.001 0.000 0.298 272 F C 1.914 177.742 175.800 0.047 0.000 1.104 272 F CA 2.055 60.074 58.000 0.030 0.000 1.232 272 F CB -0.391 38.620 39.000 0.018 0.000 0.987 272 F HN 0.088 nan 8.300 nan 0.000 0.475 273 D N -0.930 119.548 120.400 0.130 0.000 2.097 273 D HA -0.138 4.503 4.640 0.001 0.000 0.197 273 D C 2.286 178.620 176.300 0.057 0.000 0.984 273 D CA 1.970 56.013 54.000 0.071 0.000 0.826 273 D CB -0.713 40.221 40.800 0.223 0.000 0.973 273 D HN 0.222 nan 8.370 nan 0.000 0.460 274 T N 0.102 114.749 114.554 0.154 0.000 2.684 274 T HA -0.123 4.228 4.350 0.001 0.000 0.267 274 T C 2.146 176.849 174.700 0.004 0.000 1.036 274 T CA 0.860 63.034 62.100 0.123 0.000 1.148 274 T CB -0.393 68.585 68.868 0.184 0.000 0.863 274 T HN -0.028 nan 8.240 nan 0.000 0.436 275 V N 1.070 120.968 119.914 -0.026 0.000 2.307 275 V HA -0.062 4.059 4.120 0.001 0.000 0.245 275 V C 2.382 178.403 176.094 -0.121 0.000 1.045 275 V CA 1.232 63.495 62.300 -0.062 0.000 1.024 275 V CB -0.588 31.202 31.823 -0.055 0.000 0.651 275 V HN 0.305 nan 8.190 nan 0.000 0.449 276 L N 0.563 121.653 121.223 -0.221 0.000 2.083 276 L HA -0.080 4.260 4.340 0.001 0.000 0.209 276 L C 1.915 178.688 176.870 -0.161 0.000 1.083 276 L CA 1.866 56.550 54.840 -0.259 0.000 0.752 276 L CB -0.519 41.255 42.059 -0.474 0.000 0.899 276 L HN 0.333 nan 8.230 nan 0.000 0.433 277 N N -0.095 118.525 118.700 -0.132 0.000 2.280 277 N HA 0.117 4.858 4.740 0.001 0.000 0.192 277 N C 1.076 176.527 175.510 -0.098 0.000 1.109 277 N CA 0.828 53.812 53.050 -0.110 0.000 0.855 277 N CB 0.246 38.663 38.487 -0.116 0.000 0.974 277 N HN 0.383 nan 8.380 nan 0.000 0.482 278 G N 1.647 110.398 108.800 -0.082 0.000 2.341 278 G HA2 -0.292 3.668 3.960 0.001 0.000 0.292 278 G HA3 -0.292 3.668 3.960 0.001 0.000 0.292 278 G C 0.136 174.994 174.900 -0.070 0.000 1.021 278 G CA 0.105 45.167 45.100 -0.062 0.000 0.905 278 G HN 0.341 nan 8.290 nan 0.000 0.508 279 I N -0.492 120.022 120.570 -0.093 0.000 2.638 279 I HA 0.306 4.476 4.170 0.001 0.000 0.286 279 I C 0.754 176.835 176.117 -0.060 0.000 1.088 279 I CA 0.076 61.298 61.300 -0.131 0.000 1.397 279 I CB 0.918 38.746 38.000 -0.287 0.000 1.414 279 I HN 0.041 nan 8.210 nan 0.000 0.566 280 K N 6.421 126.790 120.400 -0.052 0.000 2.270 280 K HA 0.649 4.969 4.320 0.001 0.000 0.255 280 K C -1.123 175.493 176.600 0.026 0.000 0.936 280 K CA -0.552 55.732 56.287 -0.005 0.000 0.809 280 K CB 2.298 34.794 32.500 -0.006 0.000 1.131 280 K HN 0.429 nan 8.250 nan 0.000 0.427 281 I N 4.789 125.397 120.570 0.063 0.000 2.382 281 I HA 0.408 4.578 4.170 0.001 0.000 0.286 281 I C -0.637 175.508 176.117 0.047 0.000 1.002 281 I CA -0.694 60.669 61.300 0.104 0.000 1.135 281 I CB 0.999 39.105 38.000 0.177 0.000 1.288 281 I HN 0.409 nan 8.210 nan 0.000 0.448 282 I N 4.825 125.415 120.570 0.032 0.000 2.545 282 I HA 0.546 4.716 4.170 0.001 0.000 0.292 282 I C 0.359 176.465 176.117 -0.018 0.000 1.040 282 I CA -0.671 60.628 61.300 -0.001 0.000 1.068 282 I CB 2.245 40.241 38.000 -0.006 0.000 1.251 282 I HN 0.553 nan 8.210 nan 0.000 0.424 283 G N 2.324 111.098 108.800 -0.043 0.000 2.371 283 G HA2 0.572 4.533 3.960 0.001 0.000 0.326 283 G HA3 0.572 4.533 3.960 0.001 0.000 0.326 283 G C -1.052 173.809 174.900 -0.066 0.000 1.127 283 G CA -0.332 44.729 45.100 -0.065 0.000 0.885 283 G HN 0.489 nan 8.290 nan 0.000 0.477 284 S N 0.957 116.616 115.700 -0.069 0.000 2.548 284 S HA 0.677 5.148 4.470 0.001 0.000 0.276 284 S C -1.393 173.160 174.600 -0.079 0.000 1.129 284 S CA -0.660 57.498 58.200 -0.070 0.000 0.931 284 S CB 1.269 64.431 63.200 -0.062 0.000 1.068 284 S HN 0.461 nan 8.310 nan 0.000 0.480 285 I N 5.252 125.773 120.570 -0.083 0.000 2.722 285 I HA 0.471 4.641 4.170 0.001 0.000 0.295 285 I C 0.693 176.774 176.117 -0.061 0.000 1.161 285 I CA -0.077 61.166 61.300 -0.096 0.000 1.032 285 I CB 1.344 39.251 38.000 -0.155 0.000 1.244 285 I HN 0.985 nan 8.210 nan 0.000 0.421 286 V N 4.268 124.153 119.914 -0.047 0.000 0.691 286 V HA -0.049 4.071 4.120 0.001 0.000 0.092 286 V C 0.050 176.160 176.094 0.026 0.000 0.769 286 V CA 0.410 62.720 62.300 0.017 0.000 3.097 286 V CB -1.978 29.891 31.823 0.075 0.000 0.182 286 V HN 1.918 nan 8.190 nan 0.000 0.065 287 G N -1.777 107.063 108.800 0.066 0.000 2.466 287 G HA2 0.722 4.683 3.960 0.001 0.000 0.291 287 G HA3 0.722 4.683 3.960 0.001 0.000 0.291 287 G C -0.572 174.379 174.900 0.084 0.000 1.460 287 G CA 0.353 45.486 45.100 0.054 0.000 0.791 287 G HN 2.492 nan 8.290 nan 0.000 0.505 288 T N -1.638 112.959 114.554 0.071 0.000 2.667 288 T HA 0.273 4.623 4.350 0.001 0.000 0.305 288 T C 1.522 176.274 174.700 0.087 0.000 1.022 288 T CA 0.116 62.268 62.100 0.086 0.000 0.995 288 T CB 1.054 69.962 68.868 0.067 0.000 1.026 288 T HN 0.570 nan 8.240 nan 0.000 0.527 289 R N -0.055 120.498 120.500 0.088 0.000 2.092 289 R HA -0.017 4.324 4.340 0.001 0.000 0.231 289 R C 2.600 178.923 176.300 0.038 0.000 1.119 289 R CA 0.833 56.972 56.100 0.066 0.000 0.970 289 R CB -0.172 30.154 30.300 0.042 0.000 0.864 289 R HN 0.459 nan 8.270 nan 0.000 0.440 290 K N 0.998 121.423 120.400 0.041 0.000 2.025 290 K HA -0.129 4.192 4.320 0.001 0.000 0.207 290 K C 1.421 178.067 176.600 0.077 0.000 1.049 290 K CA 1.567 57.880 56.287 0.043 0.000 0.933 290 K CB -0.283 32.243 32.500 0.043 0.000 0.714 290 K HN 0.087 nan 8.250 nan 0.000 0.438 291 D N 0.900 121.362 120.400 0.103 0.000 2.123 291 D HA -0.193 4.448 4.640 0.001 0.000 0.196 291 D C 1.873 178.262 176.300 0.148 0.000 0.992 291 D CA 0.753 54.867 54.000 0.191 0.000 0.833 291 D CB -0.208 40.670 40.800 0.131 0.000 0.954 291 D HN 0.089 nan 8.370 nan 0.000 0.455 292 L N 0.930 122.179 121.223 0.043 0.000 2.093 292 L HA -0.142 4.199 4.340 0.001 0.000 0.208 292 L C 2.091 178.892 176.870 -0.115 0.000 1.085 292 L CA 1.635 56.433 54.840 -0.070 0.000 0.755 292 L CB -0.622 41.364 42.059 -0.122 0.000 0.904 292 L HN -0.019 nan 8.230 nan 0.000 0.435 293 Q N -0.590 119.174 119.800 -0.061 0.000 2.084 293 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 293 Q C 2.108 178.065 176.000 -0.072 0.000 0.978 293 Q CA 1.969 57.735 55.803 -0.062 0.000 0.844 293 Q CB -0.151 28.571 28.738 -0.027 0.000 0.898 293 Q HN 0.624 nan 8.270 nan 0.000 0.426 294 E N 0.416 120.590 120.200 -0.042 0.000 2.110 294 E HA -0.172 4.178 4.350 0.001 0.000 0.193 294 E C 1.923 178.422 176.600 -0.168 0.000 0.988 294 E CA 0.926 57.279 56.400 -0.078 0.000 0.804 294 E CB -0.081 29.681 29.700 0.103 0.000 0.745 294 E HN 0.349 nan 8.360 nan 0.000 0.458 295 A N 0.831 123.501 122.820 -0.249 0.000 1.898 295 A HA -0.129 4.192 4.320 0.001 0.000 0.216 295 A C 2.134 179.760 177.584 0.070 0.000 1.181 295 A CA 0.930 52.838 52.037 -0.216 0.000 0.620 295 A CB -0.508 18.346 19.000 -0.244 0.000 0.819 295 A HN 0.135 nan 8.150 nan 0.000 0.442 296 L N -1.052 120.148 121.223 -0.038 0.000 2.141 296 L HA -0.198 4.143 4.340 0.001 0.000 0.209 296 L C 2.787 179.643 176.870 -0.022 0.000 1.094 296 L CA 1.435 56.260 54.840 -0.025 0.000 0.763 296 L CB -0.348 41.662 42.059 -0.081 0.000 0.908 296 L HN 0.413 nan 8.230 nan 0.000 0.437 297 Q N 0.017 119.767 119.800 -0.084 0.000 2.084 297 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 297 Q C 1.982 177.872 176.000 -0.183 0.000 0.978 297 Q CA 1.929 57.631 55.803 -0.168 0.000 0.844 297 Q CB -0.317 28.255 28.738 -0.276 0.000 0.898 297 Q HN 0.367 nan 8.270 nan 0.000 0.426 298 F N -0.189 119.713 119.950 -0.080 0.000 2.171 298 F HA -0.122 4.405 4.527 0.001 0.000 0.300 298 F C 2.227 177.959 175.800 -0.113 0.000 1.090 298 F CA 1.160 59.107 58.000 -0.088 0.000 1.293 298 F CB -0.812 38.146 39.000 -0.071 0.000 1.013 298 F HN 0.193 nan 8.300 nan 0.000 0.486 299 A N -0.109 122.761 122.820 0.082 0.000 1.873 299 A HA -0.029 4.292 4.320 0.001 0.000 0.215 299 A C 2.397 179.977 177.584 -0.006 0.000 1.186 299 A CA 1.569 53.612 52.037 0.010 0.000 0.616 299 A CB -1.325 17.692 19.000 0.029 0.000 0.823 299 A HN 0.283 nan 8.150 nan 0.000 0.442 300 A N -0.290 122.520 122.820 -0.017 0.000 2.024 300 A HA -0.158 4.163 4.320 0.001 0.000 0.220 300 A C 1.757 179.317 177.584 -0.041 0.000 1.164 300 A CA 1.628 53.645 52.037 -0.034 0.000 0.643 300 A CB -0.440 18.530 19.000 -0.049 0.000 0.806 300 A HN 0.646 nan 8.150 nan 0.000 0.451 301 E N -1.618 118.556 120.200 -0.044 0.000 2.489 301 E HA 0.267 4.618 4.350 0.001 0.000 0.193 301 E C 1.066 177.654 176.600 -0.019 0.000 1.057 301 E CA 0.243 56.617 56.400 -0.042 0.000 0.866 301 E CB -0.088 29.574 29.700 -0.064 0.000 0.916 301 E HN 0.721 nan 8.360 nan 0.000 0.500 302 G N 1.891 110.681 108.800 -0.016 0.000 2.143 302 G HA2 -0.349 3.612 3.960 0.001 0.000 0.248 302 G HA3 -0.349 3.612 3.960 0.001 0.000 0.248 302 G C 0.797 175.686 174.900 -0.019 0.000 0.991 302 G CA 0.652 45.742 45.100 -0.017 0.000 0.689 302 G HN 0.263 nan 8.290 nan 0.000 0.522 303 K N -1.008 119.386 120.400 -0.009 0.000 2.356 303 K HA 0.405 4.726 4.320 0.001 0.000 0.195 303 K C 0.502 177.028 176.600 -0.123 0.000 1.037 303 K CA 0.785 57.058 56.287 -0.024 0.000 1.014 303 K CB 0.928 33.470 32.500 0.071 0.000 0.815 303 K HN 0.308 nan 8.250 nan 0.000 0.507 304 V N 1.483 121.302 119.914 -0.158 0.000 2.686 304 V HA 0.300 4.421 4.120 0.001 0.000 0.306 304 V C -1.163 174.845 176.094 -0.142 0.000 1.065 304 V CA -1.018 61.122 62.300 -0.266 0.000 0.894 304 V CB 2.030 33.486 31.823 -0.613 0.000 1.004 304 V HN 0.020 nan 8.190 nan 0.000 0.424 305 K N 1.850 122.190 120.400 -0.100 0.000 2.513 305 K HA 0.646 4.966 4.320 0.001 0.000 0.251 305 K C -0.922 175.691 176.600 0.022 0.000 0.939 305 K CA -0.627 55.647 56.287 -0.023 0.000 0.793 305 K CB 2.429 34.930 32.500 0.002 0.000 1.241 305 K HN 0.686 nan 8.250 nan 0.000 0.431 306 T N 2.588 117.180 114.554 0.064 0.000 2.845 306 T HA 0.367 4.718 4.350 0.001 0.000 0.288 306 T C 0.482 175.319 174.700 0.228 0.000 0.980 306 T CA -0.559 61.642 62.100 0.168 0.000 1.071 306 T CB 0.521 69.471 68.868 0.136 0.000 0.941 306 T HN 0.350 nan 8.240 nan 0.000 0.487 307 I N 4.680 125.477 120.570 0.378 0.000 2.363 307 I HA 0.285 4.456 4.170 0.001 0.000 0.292 307 I C 0.340 176.512 176.117 0.091 0.000 1.075 307 I CA -0.177 61.192 61.300 0.114 0.000 1.333 307 I CB -0.063 37.880 38.000 -0.095 0.000 1.415 307 I HN 0.564 nan 8.210 nan 0.000 0.502 308 I N 3.265 123.874 120.570 0.064 0.000 2.846 308 I HA 0.631 4.802 4.170 0.001 0.000 0.307 308 I C -0.700 175.430 176.117 0.022 0.000 1.053 308 I CA -0.698 60.633 61.300 0.052 0.000 1.050 308 I CB 2.244 40.281 38.000 0.062 0.000 1.239 308 I HN 0.480 nan 8.210 nan 0.000 0.439 309 E N 3.790 123.997 120.200 0.012 0.000 2.218 309 E HA 0.486 4.837 4.350 0.001 0.000 0.263 309 E C -1.764 174.827 176.600 -0.015 0.000 0.879 309 E CA -0.736 55.661 56.400 -0.005 0.000 0.762 309 E CB 2.352 32.044 29.700 -0.013 0.000 1.166 309 E HN 0.623 nan 8.360 nan 0.000 0.415 310 V N 4.683 124.586 119.914 -0.018 0.000 2.465 310 V HA 0.301 4.422 4.120 0.001 0.000 0.279 310 V C -0.021 176.044 176.094 -0.050 0.000 1.045 310 V CA -0.362 61.919 62.300 -0.031 0.000 0.938 310 V CB 1.390 33.201 31.823 -0.020 0.000 0.986 310 V HN 0.672 nan 8.190 nan 0.000 0.467 311 Q N 5.094 124.849 119.800 -0.075 0.000 2.379 311 Q HA 0.458 4.799 4.340 0.001 0.000 0.278 311 Q C -2.760 173.170 176.000 -0.116 0.000 1.068 311 Q CA -1.795 53.953 55.803 -0.092 0.000 0.816 311 Q CB 3.176 31.848 28.738 -0.110 0.000 1.387 311 Q HN 0.420 nan 8.270 nan 0.000 0.413 312 P HA 0.032 nan 4.420 nan 0.000 0.274 312 P C 0.816 178.022 177.300 -0.156 0.000 1.237 312 P CA -0.404 62.626 63.100 -0.116 0.000 0.793 312 P CB 1.029 32.675 31.700 -0.089 0.000 0.977 313 L N 2.417 123.541 121.223 -0.166 0.000 2.051 313 L HA -0.239 4.102 4.340 0.001 0.000 0.214 313 L C 2.003 178.764 176.870 -0.183 0.000 1.076 313 L CA 2.176 56.891 54.840 -0.207 0.000 0.758 313 L CB -1.452 40.509 42.059 -0.164 0.000 0.890 313 L HN 0.266 nan 8.230 nan 0.000 0.433 314 E N -0.072 120.051 120.200 -0.128 0.000 2.209 314 E HA -0.200 4.151 4.350 0.001 0.000 0.196 314 E C 1.759 178.291 176.600 -0.114 0.000 0.993 314 E CA 1.193 57.532 56.400 -0.102 0.000 0.819 314 E CB -0.269 29.387 29.700 -0.073 0.000 0.745 314 E HN 0.484 nan 8.360 nan 0.000 0.477 315 K N 0.054 120.371 120.400 -0.137 0.000 2.476 315 K HA 0.075 4.396 4.320 0.001 0.000 0.196 315 K C 1.354 177.832 176.600 -0.203 0.000 1.025 315 K CA -0.191 56.013 56.287 -0.138 0.000 1.138 315 K CB 0.106 32.535 32.500 -0.118 0.000 0.860 315 K HN 0.070 nan 8.250 nan 0.000 0.515 316 I N 2.215 122.620 120.570 -0.274 0.000 2.208 316 I HA -0.337 3.833 4.170 0.001 0.000 0.245 316 I C 1.391 177.222 176.117 -0.476 0.000 1.097 316 I CA 1.712 62.739 61.300 -0.455 0.000 1.363 316 I CB -0.176 37.528 38.000 -0.494 0.000 1.051 316 I HN 0.226 nan 8.210 nan 0.000 0.413 317 N N 0.476 119.036 118.700 -0.234 0.000 2.244 317 N HA -0.172 4.568 4.740 0.001 0.000 0.183 317 N C 1.743 177.237 175.510 -0.026 0.000 1.016 317 N CA 1.319 54.328 53.050 -0.067 0.000 0.866 317 N CB -0.187 38.307 38.487 0.011 0.000 0.980 317 N HN 0.588 nan 8.380 nan 0.000 0.430 318 E N 0.535 120.692 120.200 -0.072 0.000 2.047 318 E HA -0.087 4.263 4.350 0.001 0.000 0.191 318 E C 2.059 178.637 176.600 -0.038 0.000 0.987 318 E CA 0.786 57.162 56.400 -0.040 0.000 0.799 318 E CB 0.063 29.729 29.700 -0.056 0.000 0.752 318 E HN 0.040 nan 8.360 nan 0.000 0.449 319 V N 1.171 121.019 119.914 -0.110 0.000 2.287 319 V HA -0.265 3.855 4.120 0.001 0.000 0.248 319 V C 2.105 178.215 176.094 0.026 0.000 1.053 319 V CA 1.666 63.906 62.300 -0.099 0.000 1.027 319 V CB -0.567 31.127 31.823 -0.215 0.000 0.646 319 V HN 0.200 nan 8.190 nan 0.000 0.447 320 F N 0.329 120.246 119.950 -0.055 0.000 2.161 320 F HA -0.171 4.356 4.527 0.001 0.000 0.300 320 F C 2.441 178.216 175.800 -0.042 0.000 1.089 320 F CA 1.298 59.257 58.000 -0.069 0.000 1.282 320 F CB -1.008 37.964 39.000 -0.048 0.000 1.010 320 F HN 0.265 nan 8.300 nan 0.000 0.485 321 D N 0.109 120.619 120.400 0.183 0.000 2.092 321 D HA -0.165 4.475 4.640 0.001 0.000 0.193 321 D C 2.294 178.638 176.300 0.074 0.000 0.994 321 D CA 1.136 55.202 54.000 0.110 0.000 0.828 321 D CB 0.020 40.865 40.800 0.076 0.000 0.963 321 D HN 0.270 nan 8.370 nan 0.000 0.450 322 R N -0.123 120.410 120.500 0.054 0.000 2.189 322 R HA -0.044 4.297 4.340 0.001 0.000 0.223 322 R C 2.325 178.650 176.300 0.041 0.000 1.092 322 R CA 0.433 56.555 56.100 0.036 0.000 0.989 322 R CB -0.222 30.088 30.300 0.016 0.000 0.876 322 R HN 0.280 nan 8.270 nan 0.000 0.457 323 M N 0.904 120.530 119.600 0.043 0.000 2.077 323 M HA -0.107 4.374 4.480 0.001 0.000 0.261 323 M C 2.015 178.348 176.300 0.055 0.000 1.070 323 M CA 1.594 56.900 55.300 0.010 0.000 1.125 323 M CB 0.021 32.591 32.600 -0.050 0.000 1.339 323 M HN 0.072 nan 8.290 nan 0.000 0.409 324 L N -0.105 121.149 121.223 0.051 0.000 2.127 324 L HA -0.219 4.121 4.340 0.001 0.000 0.211 324 L C 1.435 178.350 176.870 0.075 0.000 1.089 324 L CA 1.310 56.190 54.840 0.066 0.000 0.757 324 L CB -0.473 41.627 42.059 0.069 0.000 0.899 324 L HN 0.258 nan 8.230 nan 0.000 0.434 325 K N 0.034 120.472 120.400 0.065 0.000 2.500 325 K HA 0.204 4.524 4.320 0.001 0.000 0.206 325 K C 0.906 177.540 176.600 0.057 0.000 1.034 325 K CA 0.390 56.711 56.287 0.056 0.000 1.179 325 K CB 0.372 32.899 32.500 0.045 0.000 0.884 325 K HN 0.267 nan 8.250 nan 0.000 0.493 326 G N 2.285 111.129 108.800 0.075 0.000 2.379 326 G HA2 -0.321 3.640 3.960 0.001 0.000 0.297 326 G HA3 -0.321 3.640 3.960 0.001 0.000 0.297 326 G C 0.274 175.206 174.900 0.054 0.000 1.004 326 G CA 0.330 45.476 45.100 0.077 0.000 0.921 326 G HN 0.509 nan 8.290 nan 0.000 0.511 327 Q N -1.104 118.723 119.800 0.045 0.000 2.212 327 Q HA 0.386 4.727 4.340 0.001 0.000 0.213 327 Q C 0.664 176.678 176.000 0.023 0.000 0.874 327 Q CA 0.185 56.006 55.803 0.029 0.000 0.965 327 Q CB 0.479 29.231 28.738 0.023 0.000 1.074 327 Q HN 0.692 nan 8.270 nan 0.000 0.473 328 I N 1.495 122.085 120.570 0.032 0.000 2.418 328 I HA 0.260 4.431 4.170 0.001 0.000 0.287 328 I C -0.726 175.406 176.117 0.026 0.000 1.008 328 I CA -0.856 60.459 61.300 0.025 0.000 1.104 328 I CB 1.569 39.585 38.000 0.026 0.000 1.264 328 I HN -0.002 nan 8.210 nan 0.000 0.438 329 N N 6.198 124.899 118.700 0.001 0.000 2.485 329 N HA 0.561 5.302 4.740 0.001 0.000 0.243 329 N C 0.361 175.841 175.510 -0.051 0.000 0.987 329 N CA 0.130 53.166 53.050 -0.024 0.000 0.940 329 N CB 1.927 40.392 38.487 -0.036 0.000 1.122 329 N HN 1.008 nan 8.380 nan 0.000 0.509 330 G N 1.841 110.608 108.800 -0.056 0.000 2.445 330 G HA2 -0.188 3.772 3.960 0.001 0.000 0.212 330 G HA3 -0.188 3.772 3.960 0.001 0.000 0.212 330 G C -1.034 173.912 174.900 0.077 0.000 1.217 330 G CA -0.771 44.292 45.100 -0.061 0.000 1.002 330 G HN 0.470 nan 8.290 nan 0.000 0.574 331 R N -0.835 119.727 120.500 0.102 0.000 2.803 331 R HA 0.684 5.025 4.340 0.001 0.000 0.276 331 R C -0.710 175.624 176.300 0.056 0.000 0.978 331 R CA -0.682 55.481 56.100 0.104 0.000 0.939 331 R CB 1.983 32.374 30.300 0.151 0.000 1.179 331 R HN 0.588 nan 8.270 nan 0.000 0.472 332 V N 2.239 122.173 119.914 0.032 0.000 2.435 332 V HA 0.409 4.530 4.120 0.001 0.000 0.290 332 V C -0.183 175.905 176.094 -0.011 0.000 1.030 332 V CA -0.727 61.570 62.300 -0.005 0.000 0.881 332 V CB 1.964 33.764 31.823 -0.040 0.000 0.983 332 V HN 0.396 nan 8.190 nan 0.000 0.445 333 V N 6.120 126.020 119.914 -0.024 0.000 2.444 333 V HA 0.453 4.574 4.120 0.001 0.000 0.294 333 V C -0.186 175.859 176.094 -0.081 0.000 1.022 333 V CA -0.575 61.707 62.300 -0.030 0.000 0.850 333 V CB 1.716 33.545 31.823 0.010 0.000 0.992 333 V HN 0.638 nan 8.190 nan 0.000 0.426 334 L N 3.540 124.681 121.223 -0.136 0.000 2.349 334 L HA 0.487 4.827 4.340 0.001 0.000 0.275 334 L C 0.579 177.365 176.870 -0.140 0.000 1.115 334 L CA 0.133 54.860 54.840 -0.188 0.000 0.820 334 L CB 1.371 43.232 42.059 -0.331 0.000 1.135 334 L HN 0.667 nan 8.230 nan 0.000 0.445 335 T N 3.385 117.864 114.554 -0.126 0.000 2.771 335 T HA 0.507 4.857 4.350 0.001 0.000 0.281 335 T C 0.049 174.674 174.700 -0.124 0.000 0.982 335 T CA -0.466 61.571 62.100 -0.106 0.000 0.978 335 T CB 0.596 69.419 68.868 -0.075 0.000 0.930 335 T HN 0.377 nan 8.240 nan 0.000 0.447 336 L N 4.423 125.564 121.223 -0.136 0.000 3.062 336 L HA 0.448 4.789 4.340 0.001 0.000 0.255 336 L C 0.797 177.585 176.870 -0.137 0.000 1.274 336 L CA -0.016 54.742 54.840 -0.138 0.000 1.047 336 L CB 0.454 42.422 42.059 -0.151 0.000 1.402 336 L HN 0.534 nan 8.230 nan 0.000 0.550 337 E N 1.277 121.408 120.200 -0.115 0.000 2.232 337 E HA 0.214 4.564 4.350 0.001 0.000 0.296 337 E C -0.848 175.707 176.600 -0.076 0.000 1.372 337 E CA 0.111 56.450 56.400 -0.102 0.000 1.527 337 E CB -0.253 29.398 29.700 -0.082 0.000 1.424 337 E HN 0.208 nan 8.360 nan 0.000 0.485 338 D N 0.489 120.843 120.400 -0.077 0.000 2.648 338 D HA 0.273 4.914 4.640 0.001 0.000 0.244 338 D C -0.776 175.492 176.300 -0.053 0.000 1.244 338 D CA -0.455 53.511 54.000 -0.057 0.000 0.772 338 D CB 1.177 41.944 40.800 -0.054 0.000 1.379 338 D HN 0.071 nan 8.370 nan 0.000 0.428 339 K N 0.000 120.380 120.400 -0.034 0.000 2.780 339 K HA 0.000 4.321 4.320 0.001 0.000 0.191 339 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 339 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543