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 3f69_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTPSHLSDRY ELGEILGFGG MSEVHLARDL RDHRDVAVKV LRADLARDPS DATA SEQUENCE FYLRFRREAQ NAAALNHPAI VAVYDTGEAE TPAGPLPYIV MEYVDGVTLR DATA SEQUENCE DIVHTEGPMT PKRAIEVIAD ACQALNFSHQ NGIIHRDVKP ANILISATNA DATA SEQUENCE VKVVDFGIAR AIADSGNSVX QTXXXIGTAQ YLSPEQARGD SVDARSDVYS DATA SEQUENCE LGCVLYEVLT GEPPFTGDSP VSVAYQHVRE DPIPPSARHE GLSADLDAVV DATA SEQUENCE LKALAKNPEN RYQTAAEMRA DLVRVHNGEP PEAPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.103 62.100 0.005 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 T N 1.457 116.016 114.554 0.007 0.000 2.788 3 T HA 0.772 5.122 4.350 0.001 0.000 0.280 3 T C -1.584 173.097 174.700 -0.032 0.000 0.984 3 T CA -1.096 60.989 62.100 -0.025 0.000 0.972 3 T CB 0.166 68.989 68.868 -0.074 0.000 1.039 3 T HN 0.524 nan 8.240 nan 0.000 0.530 4 P HA 0.248 nan 4.420 nan 0.000 0.275 4 P C 0.709 177.995 177.300 -0.023 0.000 1.266 4 P CA -0.588 62.501 63.100 -0.017 0.000 0.793 4 P CB 0.687 32.383 31.700 -0.008 0.000 1.074 5 S N -2.318 113.407 115.700 0.043 0.000 2.496 5 S HA 0.040 4.511 4.470 0.001 0.000 0.224 5 S C 0.680 175.297 174.600 0.029 0.000 0.996 5 S CA 0.249 58.494 58.200 0.076 0.000 0.927 5 S CB -0.515 62.797 63.200 0.187 0.000 0.774 5 S HN 0.541 nan 8.310 nan 0.000 0.524 6 H N -0.747 118.284 119.070 -0.065 0.000 2.980 6 H HA 0.624 5.180 4.556 0.000 0.000 0.367 6 H C -1.800 173.483 175.328 -0.075 0.000 1.206 6 H CA -0.872 55.139 56.048 -0.061 0.000 1.126 6 H CB 1.748 31.480 29.762 -0.050 0.000 1.838 6 H HN 0.074 nan 8.280 nan 0.000 0.552 7 L N 0.309 121.547 121.223 0.025 0.000 2.408 7 L HA 0.179 4.520 4.340 0.001 0.000 0.268 7 L C 0.688 177.569 176.870 0.019 0.000 0.986 7 L CA -0.205 54.612 54.840 -0.039 0.000 0.820 7 L CB 2.019 43.946 42.059 -0.221 0.000 1.303 7 L HN 0.853 nan 8.230 nan 0.000 0.411 8 S N 0.713 116.426 115.700 0.023 0.000 3.350 8 S HA -0.262 4.208 4.470 0.001 0.000 0.341 8 S C 0.459 175.062 174.600 0.005 0.000 1.176 8 S CA 1.061 59.290 58.200 0.049 0.000 0.972 8 S CB -1.325 61.949 63.200 0.123 0.000 0.953 8 S HN 0.932 nan 8.310 nan 0.000 0.565 9 D N -1.262 119.150 120.400 0.020 0.000 2.983 9 D HA -0.245 4.396 4.640 0.001 0.000 0.225 9 D C 0.868 177.142 176.300 -0.043 0.000 1.174 9 D CA 1.661 55.669 54.000 0.013 0.000 0.831 9 D CB -0.502 40.286 40.800 -0.021 0.000 1.104 9 D HN 0.809 nan 8.370 nan 0.000 0.421 10 R N -0.757 119.657 120.500 -0.143 0.000 2.437 10 R HA 0.029 4.370 4.340 0.001 0.000 0.184 10 R C -0.102 175.889 176.300 -0.515 0.000 0.850 10 R CA 0.063 55.920 56.100 -0.404 0.000 1.073 10 R CB 0.703 30.611 30.300 -0.653 0.000 1.336 10 R HN 0.015 nan 8.270 nan 0.000 0.640 11 Y N 2.234 122.485 120.300 -0.080 0.000 2.353 11 Y HA 0.303 4.854 4.550 0.001 0.000 0.340 11 Y C -0.570 175.169 175.900 -0.268 0.000 0.972 11 Y CA -0.963 57.052 58.100 -0.142 0.000 1.157 11 Y CB 1.279 39.663 38.460 -0.127 0.000 1.157 11 Y HN 0.093 nan 8.280 nan 0.000 0.495 12 E N 4.926 124.980 120.200 -0.243 0.000 2.146 12 E HA 0.401 4.751 4.350 0.001 0.000 0.282 12 E C -1.346 175.098 176.600 -0.260 0.000 0.989 12 E CA -0.522 55.557 56.400 -0.535 0.000 0.799 12 E CB 0.670 29.988 29.700 -0.636 0.000 1.088 12 E HN 0.701 nan 8.360 nan 0.000 0.397 13 L N 4.101 125.178 121.223 -0.242 0.000 2.371 13 L HA 0.489 4.830 4.340 0.001 0.000 0.272 13 L C 0.836 177.674 176.870 -0.052 0.000 1.124 13 L CA -0.322 54.427 54.840 -0.151 0.000 0.816 13 L CB 1.157 43.035 42.059 -0.302 0.000 1.129 13 L HN 0.763 nan 8.230 nan 0.000 0.448 14 G N 1.404 110.231 108.800 0.045 0.000 3.234 14 G HA2 0.386 4.347 3.960 0.001 0.000 0.159 14 G HA3 0.386 4.347 3.960 0.001 0.000 0.159 14 G C -0.869 174.113 174.900 0.136 0.000 1.175 14 G CA -0.517 44.619 45.100 0.060 0.000 0.900 14 G HN 0.680 nan 8.290 nan 0.000 0.621 15 E N -0.199 120.029 120.200 0.046 0.000 2.413 15 E HA 0.232 4.583 4.350 0.001 0.000 0.263 15 E C -0.356 176.207 176.600 -0.062 0.000 1.015 15 E CA -0.165 56.242 56.400 0.011 0.000 0.916 15 E CB 1.025 30.729 29.700 0.006 0.000 0.947 15 E HN 0.270 nan 8.360 nan 0.000 0.440 16 I N 3.611 124.084 120.570 -0.163 0.000 2.533 16 I HA -0.097 4.073 4.170 0.001 0.000 0.284 16 I C 0.936 176.998 176.117 -0.092 0.000 1.109 16 I CA 0.036 61.159 61.300 -0.295 0.000 1.412 16 I CB 0.393 38.238 38.000 -0.259 0.000 1.396 16 I HN 0.634 nan 8.210 nan 0.000 0.543 17 L N 6.032 127.217 121.223 -0.063 0.000 2.307 17 L HA 0.293 4.633 4.340 0.001 0.000 0.211 17 L C 0.990 177.865 176.870 0.008 0.000 1.099 17 L CA 0.157 55.007 54.840 0.015 0.000 0.816 17 L CB -0.240 41.857 42.059 0.063 0.000 0.952 17 L HN 0.818 nan 8.230 nan 0.000 0.455 18 G N -0.324 108.475 108.800 -0.001 0.000 2.442 18 G HA2 0.396 4.357 3.960 0.001 0.000 0.296 18 G HA3 0.396 4.357 3.960 0.001 0.000 0.296 18 G C -1.603 173.282 174.900 -0.026 0.000 1.564 18 G CA -0.731 44.327 45.100 -0.070 0.000 0.828 18 G HN -0.058 nan 8.290 nan 0.000 0.571 19 F N 0.182 120.103 119.950 -0.047 0.000 2.522 19 F HA 0.937 5.465 4.527 0.001 0.000 0.324 19 F C 0.596 176.377 175.800 -0.033 0.000 1.077 19 F CA -0.646 57.323 58.000 -0.051 0.000 0.944 19 F CB 1.839 40.803 39.000 -0.060 0.000 1.175 19 F HN 0.774 nan 8.300 nan 0.000 0.468 20 G N 0.571 109.391 108.800 0.032 0.000 3.211 20 G HA2 0.480 4.441 3.960 0.001 0.000 0.167 20 G HA3 0.480 4.441 3.960 0.001 0.000 0.167 20 G C 0.509 175.438 174.900 0.050 0.000 1.212 20 G CA -0.386 44.712 45.100 -0.004 0.000 0.928 20 G HN 0.957 nan 8.290 nan 0.000 0.607 21 G N -0.004 108.818 108.800 0.037 0.000 2.679 21 G HA2 -0.065 3.896 3.960 0.001 0.000 0.214 21 G HA3 -0.065 3.896 3.960 0.001 0.000 0.214 21 G C 1.608 176.495 174.900 -0.021 0.000 1.315 21 G CA 1.047 46.174 45.100 0.044 0.000 0.836 21 G HN 0.391 nan 8.290 nan 0.000 0.580 22 M N 1.022 120.593 119.600 -0.049 0.000 2.595 22 M HA 0.190 4.670 4.480 0.001 0.000 0.248 22 M C 0.276 176.404 176.300 -0.286 0.000 1.119 22 M CA 0.274 55.458 55.300 -0.193 0.000 1.079 22 M CB 0.354 32.901 32.600 -0.088 0.000 1.472 22 M HN 0.296 nan 8.290 nan 0.000 0.501 23 S N 0.154 115.731 115.700 -0.205 0.000 2.569 23 S HA 0.574 5.045 4.470 0.001 0.000 0.280 23 S C -0.941 173.623 174.600 -0.060 0.000 1.111 23 S CA -1.148 56.903 58.200 -0.249 0.000 0.887 23 S CB 2.000 64.993 63.200 -0.344 0.000 1.095 23 S HN 0.301 nan 8.310 nan 0.000 0.476 24 E N 0.591 120.784 120.200 -0.012 0.000 2.212 24 E HA 0.667 5.017 4.350 0.001 0.000 0.268 24 E C -1.361 175.298 176.600 0.098 0.000 0.902 24 E CA -1.208 55.227 56.400 0.059 0.000 0.779 24 E CB 1.824 31.564 29.700 0.066 0.000 1.172 24 E HN 0.364 nan 8.360 nan 0.000 0.409 25 V N 3.129 123.066 119.914 0.039 0.000 2.370 25 V HA 0.226 4.346 4.120 0.001 0.000 0.279 25 V C -0.256 175.830 176.094 -0.014 0.000 1.029 25 V CA -0.562 61.777 62.300 0.066 0.000 0.870 25 V CB 0.835 32.687 31.823 0.050 0.000 0.984 25 V HN 0.640 nan 8.190 nan 0.000 0.451 26 H N 3.880 122.967 119.070 0.028 0.000 2.492 26 H HA 0.407 4.963 4.556 0.000 0.000 0.345 26 H C -0.489 174.826 175.328 -0.021 0.000 1.136 26 H CA -0.839 55.211 56.048 0.003 0.000 1.202 26 H CB 2.553 32.304 29.762 -0.018 0.000 1.524 26 H HN 0.516 nan 8.280 nan 0.000 0.506 27 L N 2.740 123.987 121.223 0.040 0.000 2.360 27 L HA 0.441 4.782 4.340 0.001 0.000 0.276 27 L C -0.452 176.378 176.870 -0.068 0.000 1.121 27 L CA 0.107 54.877 54.840 -0.116 0.000 0.845 27 L CB -0.097 41.817 42.059 -0.241 0.000 1.143 27 L HN 0.711 nan 8.230 nan 0.000 0.452 28 A N 4.592 127.360 122.820 -0.088 0.000 2.515 28 A HA 0.838 5.158 4.320 0.001 0.000 0.296 28 A C -1.151 176.410 177.584 -0.038 0.000 1.094 28 A CA -0.914 51.094 52.037 -0.048 0.000 0.718 28 A CB 1.355 20.348 19.000 -0.011 0.000 1.307 28 A HN 0.668 nan 8.150 nan 0.000 0.408 29 R N 1.268 121.749 120.500 -0.032 0.000 2.229 29 R HA 0.364 4.704 4.340 0.001 0.000 0.328 29 R C -1.134 175.176 176.300 0.017 0.000 1.009 29 R CA -0.614 55.475 56.100 -0.018 0.000 0.864 29 R CB 0.675 30.948 30.300 -0.044 0.000 1.085 29 R HN 0.655 nan 8.270 nan 0.000 0.453 30 D N 5.269 125.703 120.400 0.057 0.000 2.352 30 D HA 0.035 4.676 4.640 0.001 0.000 0.245 30 D C 0.733 176.921 176.300 -0.187 0.000 1.224 30 D CA -0.047 53.961 54.000 0.014 0.000 0.879 30 D CB 0.655 41.529 40.800 0.123 0.000 1.057 30 D HN 0.684 nan 8.370 nan 0.000 0.491 31 L N 3.383 124.443 121.223 -0.272 0.000 2.291 31 L HA -0.035 4.306 4.340 0.001 0.000 0.214 31 L C 2.436 179.003 176.870 -0.506 0.000 1.120 31 L CA 0.481 55.111 54.840 -0.351 0.000 0.799 31 L CB -0.139 41.794 42.059 -0.210 0.000 0.925 31 L HN 0.337 nan 8.230 nan 0.000 0.446 32 R N 0.182 120.461 120.500 -0.368 0.000 2.080 32 R HA -0.083 4.257 4.340 0.001 0.000 0.222 32 R C 1.223 177.417 176.300 -0.176 0.000 1.107 32 R CA 1.255 57.200 56.100 -0.258 0.000 0.980 32 R CB 0.161 30.357 30.300 -0.174 0.000 0.879 32 R HN 0.126 nan 8.270 nan 0.000 0.439 33 D N -0.275 120.040 120.400 -0.142 0.000 2.339 33 D HA 0.059 4.699 4.640 0.001 0.000 0.217 33 D C -0.726 175.616 176.300 0.070 0.000 1.050 33 D CA 0.283 54.275 54.000 -0.013 0.000 0.856 33 D CB 0.078 40.857 40.800 -0.034 0.000 0.922 33 D HN 0.296 nan 8.370 nan 0.000 0.518 34 H N -0.053 119.005 119.070 -0.019 0.000 2.591 34 H HA -0.238 4.318 4.556 0.000 0.000 0.325 34 H C 0.104 175.436 175.328 0.007 0.000 1.096 34 H CA 1.113 57.157 56.048 -0.007 0.000 1.108 34 H CB -1.364 28.393 29.762 -0.008 0.000 1.590 34 H HN 0.321 nan 8.280 nan 0.000 0.399 35 R N -1.169 119.374 120.500 0.073 0.000 2.728 35 R HA 0.517 4.858 4.340 0.001 0.000 0.274 35 R C -1.806 174.540 176.300 0.076 0.000 1.030 35 R CA -1.204 54.944 56.100 0.081 0.000 0.876 35 R CB 1.316 31.662 30.300 0.076 0.000 1.259 35 R HN -0.054 nan 8.270 nan 0.000 0.468 36 D N 1.394 121.846 120.400 0.087 0.000 2.225 36 D HA 0.423 5.063 4.640 0.001 0.000 0.248 36 D C 0.001 176.378 176.300 0.127 0.000 1.096 36 D CA -0.278 53.742 54.000 0.033 0.000 0.863 36 D CB 1.866 42.618 40.800 -0.080 0.000 1.156 36 D HN 0.515 nan 8.370 nan 0.000 0.450 37 V N -1.449 118.523 119.914 0.097 0.000 3.155 37 V HA 0.950 5.071 4.120 0.001 0.000 0.313 37 V C -0.488 175.669 176.094 0.105 0.000 1.162 37 V CA -1.322 61.102 62.300 0.207 0.000 1.048 37 V CB 1.642 33.621 31.823 0.260 0.000 1.092 37 V HN 0.530 nan 8.190 nan 0.000 0.447 38 A N 0.791 123.700 122.820 0.149 0.000 2.317 38 A HA 0.849 5.170 4.320 0.001 0.000 0.327 38 A C -0.727 176.896 177.584 0.064 0.000 1.178 38 A CA -0.658 51.448 52.037 0.114 0.000 0.817 38 A CB 1.425 20.523 19.000 0.164 0.000 1.189 38 A HN 1.286 nan 8.150 nan 0.000 0.489 39 V N 3.091 123.048 119.914 0.070 0.000 2.443 39 V HA 0.317 4.438 4.120 0.001 0.000 0.293 39 V C 0.028 176.210 176.094 0.146 0.000 1.021 39 V CA -0.612 61.727 62.300 0.065 0.000 0.848 39 V CB 1.538 33.340 31.823 -0.036 0.000 0.998 39 V HN 0.915 nan 8.190 nan 0.000 0.424 40 K N 5.233 125.738 120.400 0.176 0.000 2.267 40 K HA 0.633 4.954 4.320 0.001 0.000 0.282 40 K C -0.679 176.113 176.600 0.319 0.000 1.078 40 K CA -0.358 56.063 56.287 0.222 0.000 0.903 40 K CB 1.132 33.769 32.500 0.228 0.000 1.111 40 K HN 0.605 nan 8.250 nan 0.000 0.475 41 V N 2.142 122.176 119.914 0.200 0.000 2.769 41 V HA 0.439 4.559 4.120 0.001 0.000 0.312 41 V C -0.260 175.704 176.094 -0.216 0.000 1.061 41 V CA -1.461 60.922 62.300 0.138 0.000 0.931 41 V CB 1.384 33.263 31.823 0.093 0.000 1.010 41 V HN 0.720 nan 8.190 nan 0.000 0.433 42 L N 3.638 124.601 121.223 -0.433 0.000 2.540 42 L HA 0.249 4.589 4.340 0.001 0.000 0.276 42 L C 1.038 177.782 176.870 -0.210 0.000 1.212 42 L CA 0.611 55.130 54.840 -0.535 0.000 0.893 42 L CB 0.004 41.918 42.059 -0.242 0.000 1.138 42 L HN 0.748 nan 8.230 nan 0.000 0.491 43 R N 4.106 124.479 120.500 -0.212 0.000 2.638 43 R HA -0.002 4.338 4.340 0.001 0.000 0.268 43 R C 1.182 177.432 176.300 -0.084 0.000 1.006 43 R CA 0.380 56.408 56.100 -0.120 0.000 1.088 43 R CB 0.158 30.370 30.300 -0.148 0.000 0.950 43 R HN 0.914 nan 8.270 nan 0.000 0.419 44 A N 2.691 125.484 122.820 -0.044 0.000 2.014 44 A HA -0.166 4.154 4.320 0.001 0.000 0.218 44 A C 1.477 179.044 177.584 -0.028 0.000 1.163 44 A CA 1.563 53.587 52.037 -0.023 0.000 0.652 44 A CB -0.206 18.787 19.000 -0.012 0.000 0.808 44 A HN 0.866 nan 8.150 nan 0.000 0.449 45 D N 0.058 120.428 120.400 -0.051 0.000 2.317 45 D HA -0.051 4.590 4.640 0.001 0.000 0.211 45 D C 1.345 177.611 176.300 -0.056 0.000 0.966 45 D CA 0.567 54.538 54.000 -0.048 0.000 0.876 45 D CB -0.463 40.302 40.800 -0.058 0.000 0.927 45 D HN 0.468 nan 8.370 nan 0.000 0.519 46 L N -0.117 121.044 121.223 -0.104 0.000 2.592 46 L HA 0.358 4.698 4.340 0.001 0.000 0.227 46 L C 2.253 179.153 176.870 0.049 0.000 1.127 46 L CA 0.185 54.955 54.840 -0.117 0.000 0.884 46 L CB 0.042 41.827 42.059 -0.457 0.000 1.065 46 L HN 0.011 nan 8.230 nan 0.000 0.457 47 A N 0.499 123.347 122.820 0.046 0.000 1.970 47 A HA -0.099 4.221 4.320 0.001 0.000 0.216 47 A C 2.355 179.994 177.584 0.093 0.000 1.170 47 A CA 0.861 52.958 52.037 0.099 0.000 0.645 47 A CB -0.196 18.846 19.000 0.070 0.000 0.816 47 A HN 0.316 nan 8.150 nan 0.000 0.447 48 R N -0.138 120.400 120.500 0.063 0.000 2.148 48 R HA -0.061 4.279 4.340 0.001 0.000 0.227 48 R C -0.030 176.317 176.300 0.077 0.000 1.103 48 R CA 0.761 56.887 56.100 0.043 0.000 0.983 48 R CB -0.241 30.078 30.300 0.032 0.000 0.874 48 R HN 0.371 nan 8.270 nan 0.000 0.451 49 D N 0.844 121.332 120.400 0.146 0.000 2.346 49 D HA 0.042 4.683 4.640 0.001 0.000 0.260 49 D C -1.731 174.701 176.300 0.220 0.000 1.252 49 D CA -2.284 51.834 54.000 0.197 0.000 0.895 49 D CB 1.435 42.441 40.800 0.343 0.000 1.097 49 D HN -0.120 nan 8.370 nan 0.000 0.489 50 P HA -0.170 nan 4.420 nan 0.000 0.215 50 P C 1.281 178.679 177.300 0.165 0.000 1.157 50 P CA 1.348 64.545 63.100 0.163 0.000 0.874 50 P CB 0.058 31.811 31.700 0.088 0.000 0.790 51 S N -2.388 113.331 115.700 0.032 0.000 2.474 51 S HA -0.097 4.373 4.470 0.001 0.000 0.235 51 S C 1.630 176.152 174.600 -0.129 0.000 0.997 51 S CA 0.885 59.030 58.200 -0.093 0.000 0.949 51 S CB -1.387 61.672 63.200 -0.235 0.000 0.766 51 S HN -0.020 nan 8.310 nan 0.000 0.517 52 F N 0.361 120.382 119.950 0.118 0.000 2.262 52 F HA 0.242 4.770 4.527 0.001 0.000 0.292 52 F C 2.285 178.190 175.800 0.175 0.000 1.081 52 F CA -0.303 57.768 58.000 0.118 0.000 1.355 52 F CB -1.004 38.049 39.000 0.087 0.000 1.069 52 F HN 0.201 nan 8.300 nan 0.000 0.506 53 Y N 0.915 121.380 120.300 0.274 0.000 2.097 53 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 53 Y C 2.052 178.067 175.900 0.191 0.000 1.152 53 Y CA 1.700 59.936 58.100 0.226 0.000 1.136 53 Y CB -0.668 37.888 38.460 0.159 0.000 0.975 53 Y HN -0.018 nan 8.280 nan 0.000 0.498 54 L N 0.147 121.423 121.223 0.089 0.000 1.989 54 L HA -0.261 4.079 4.340 0.001 0.000 0.211 54 L C 2.773 179.614 176.870 -0.049 0.000 1.071 54 L CA 2.014 56.826 54.840 -0.045 0.000 0.749 54 L CB -0.722 41.373 42.059 0.060 0.000 0.890 54 L HN 0.189 nan 8.230 nan 0.000 0.431 55 R N -0.397 120.131 120.500 0.046 0.000 2.105 55 R HA -0.243 4.098 4.340 0.001 0.000 0.239 55 R C 2.315 178.684 176.300 0.115 0.000 1.135 55 R CA 1.862 58.007 56.100 0.075 0.000 0.967 55 R CB -0.285 30.084 30.300 0.116 0.000 0.861 55 R HN 0.233 nan 8.270 nan 0.000 0.442 56 F N 1.094 121.025 119.950 -0.031 0.000 2.219 56 F HA 0.075 4.603 4.527 0.001 0.000 0.294 56 F C 2.472 178.196 175.800 -0.127 0.000 1.086 56 F CA 1.187 59.161 58.000 -0.043 0.000 1.330 56 F CB -0.324 38.682 39.000 0.011 0.000 1.047 56 F HN -0.085 nan 8.300 nan 0.000 0.495 57 R N 0.513 120.822 120.500 -0.318 0.000 2.096 57 R HA -0.206 4.135 4.340 0.001 0.000 0.240 57 R C 2.341 178.446 176.300 -0.326 0.000 1.139 57 R CA 2.108 57.955 56.100 -0.422 0.000 0.952 57 R CB -0.290 29.690 30.300 -0.533 0.000 0.854 57 R HN 0.227 nan 8.270 nan 0.000 0.436 58 R N 0.232 120.595 120.500 -0.228 0.000 2.073 58 R HA -0.120 4.220 4.340 0.001 0.000 0.234 58 R C 2.350 178.537 176.300 -0.188 0.000 1.134 58 R CA 1.933 57.935 56.100 -0.163 0.000 0.952 58 R CB -0.320 29.923 30.300 -0.096 0.000 0.850 58 R HN 0.457 nan 8.270 nan 0.000 0.433 59 E N 0.442 120.513 120.200 -0.216 0.000 2.118 59 E HA -0.192 4.159 4.350 0.001 0.000 0.195 59 E C 2.010 178.411 176.600 -0.331 0.000 0.992 59 E CA 1.224 57.491 56.400 -0.221 0.000 0.804 59 E CB -0.067 29.542 29.700 -0.151 0.000 0.741 59 E HN 0.382 nan 8.360 nan 0.000 0.458 60 A N 1.195 123.692 122.820 -0.538 0.000 1.854 60 A HA -0.192 4.129 4.320 0.001 0.000 0.214 60 A C 2.066 179.464 177.584 -0.311 0.000 1.192 60 A CA 1.099 52.825 52.037 -0.519 0.000 0.611 60 A CB -0.407 18.178 19.000 -0.692 0.000 0.832 60 A HN 0.119 nan 8.150 nan 0.000 0.442 61 Q N -0.232 119.407 119.800 -0.268 0.000 2.124 61 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 61 Q C 0.749 176.666 176.000 -0.138 0.000 0.977 61 Q CA 1.329 57.024 55.803 -0.180 0.000 0.850 61 Q CB -0.088 28.561 28.738 -0.149 0.000 0.901 61 Q HN 0.539 nan 8.270 nan 0.000 0.429 62 N N 0.044 118.662 118.700 -0.136 0.000 2.276 62 N HA 0.165 4.905 4.740 0.001 0.000 0.212 62 N C -0.746 174.710 175.510 -0.090 0.000 1.127 62 N CA 0.055 53.047 53.050 -0.097 0.000 0.834 62 N CB 0.408 38.847 38.487 -0.080 0.000 1.014 62 N HN 0.119 nan 8.380 nan 0.000 0.491 63 A N 0.728 123.481 122.820 -0.111 0.000 2.531 63 A HA 0.372 4.692 4.320 0.001 0.000 0.236 63 A C 0.606 178.148 177.584 -0.071 0.000 1.062 63 A CA -0.215 51.768 52.037 -0.090 0.000 0.760 63 A CB 0.158 19.094 19.000 -0.106 0.000 0.995 63 A HN 0.289 nan 8.150 nan 0.000 0.501 64 A N 2.450 125.235 122.820 -0.059 0.000 2.457 64 A HA 0.524 4.844 4.320 0.001 0.000 0.298 64 A C 0.712 178.232 177.584 -0.107 0.000 1.288 64 A CA 0.336 52.326 52.037 -0.079 0.000 0.956 64 A CB -0.689 18.264 19.000 -0.078 0.000 1.135 64 A HN 1.966 nan 8.150 nan 0.000 0.535 65 A N 4.166 126.937 122.820 -0.082 0.000 2.316 65 A HA 0.607 4.928 4.320 0.001 0.000 0.311 65 A C -0.200 177.351 177.584 -0.055 0.000 1.339 65 A CA -0.186 51.812 52.037 -0.066 0.000 0.960 65 A CB -0.200 18.781 19.000 -0.031 0.000 1.152 65 A HN 0.804 nan 8.150 nan 0.000 0.547 66 L N 2.202 123.380 121.223 -0.075 0.000 2.362 66 L HA 0.439 4.780 4.340 0.001 0.000 0.271 66 L C -0.099 176.794 176.870 0.039 0.000 1.002 66 L CA -0.934 53.914 54.840 0.014 0.000 0.818 66 L CB 2.108 44.117 42.059 -0.084 0.000 1.298 66 L HN 0.677 nan 8.230 nan 0.000 0.420 67 N N 2.369 121.152 118.700 0.138 0.000 2.699 67 N HA 0.270 5.010 4.740 0.001 0.000 0.232 67 N C -1.346 174.034 175.510 -0.217 0.000 1.027 67 N CA -0.070 52.985 53.050 0.009 0.000 0.920 67 N CB 0.180 38.708 38.487 0.067 0.000 1.148 67 N HN 0.544 nan 8.380 nan 0.000 0.509 68 H N 2.707 121.551 119.070 -0.376 0.000 3.085 68 H HA 0.261 4.817 4.556 0.001 0.000 0.356 68 H C -2.253 172.910 175.328 -0.276 0.000 1.178 68 H CA -1.135 54.596 56.048 -0.528 0.000 1.214 68 H CB 2.329 31.554 29.762 -0.894 0.000 1.881 68 H HN 0.193 nan 8.280 nan 0.000 0.538 69 P HA -0.086 nan 4.420 nan 0.000 0.216 69 P C 0.796 178.022 177.300 -0.124 0.000 1.150 69 P CA 1.924 64.816 63.100 -0.346 0.000 0.843 69 P CB 0.133 31.576 31.700 -0.428 0.000 0.787 70 A N -1.759 121.113 122.820 0.087 0.000 2.275 70 A HA 0.190 4.510 4.320 0.001 0.000 0.212 70 A C 0.849 178.529 177.584 0.160 0.000 1.201 70 A CA 0.081 52.216 52.037 0.165 0.000 0.843 70 A CB -0.615 18.513 19.000 0.214 0.000 0.873 70 A HN 0.124 nan 8.150 nan 0.000 0.492 71 I N 0.741 121.394 120.570 0.139 0.000 2.433 71 I HA 0.233 4.404 4.170 0.001 0.000 0.292 71 I C -0.591 175.534 176.117 0.013 0.000 1.001 71 I CA -1.014 60.335 61.300 0.081 0.000 1.119 71 I CB 2.163 40.149 38.000 -0.023 0.000 1.289 71 I HN -0.201 nan 8.210 nan 0.000 0.438 72 V N 5.859 125.789 119.914 0.027 0.000 2.485 72 V HA 0.153 4.273 4.120 0.001 0.000 0.287 72 V C 0.921 176.955 176.094 -0.100 0.000 1.022 72 V CA -0.301 61.978 62.300 -0.036 0.000 1.067 72 V CB 0.672 32.488 31.823 -0.011 0.000 0.967 72 V HN 0.855 nan 8.190 nan 0.000 0.479 73 A N 5.537 128.249 122.820 -0.180 0.000 2.366 73 A HA 0.585 4.906 4.320 0.001 0.000 0.249 73 A C -0.186 177.190 177.584 -0.348 0.000 1.084 73 A CA -0.316 51.583 52.037 -0.230 0.000 0.794 73 A CB 0.580 19.461 19.000 -0.199 0.000 1.034 73 A HN 0.667 nan 8.150 nan 0.000 0.491 74 V N 2.087 121.868 119.914 -0.222 0.000 2.398 74 V HA 0.253 4.373 4.120 0.001 0.000 0.286 74 V C -0.010 176.053 176.094 -0.053 0.000 1.026 74 V CA -0.125 62.066 62.300 -0.181 0.000 0.868 74 V CB 0.818 32.585 31.823 -0.093 0.000 0.982 74 V HN 0.924 nan 8.190 nan 0.000 0.443 75 Y N 1.330 121.636 120.300 0.009 0.000 2.222 75 Y HA 0.302 4.853 4.550 0.001 0.000 0.290 75 Y C 1.025 176.938 175.900 0.023 0.000 1.123 75 Y CA 0.103 58.220 58.100 0.028 0.000 1.120 75 Y CB 0.221 38.714 38.460 0.055 0.000 1.060 75 Y HN 0.558 nan 8.280 nan 0.000 0.508 76 D N -1.424 119.088 120.400 0.186 0.000 2.523 76 D HA 0.394 5.035 4.640 0.001 0.000 0.236 76 D C -1.079 175.194 176.300 -0.045 0.000 1.094 76 D CA -0.290 53.764 54.000 0.089 0.000 0.942 76 D CB 2.056 42.959 40.800 0.171 0.000 1.447 76 D HN 0.088 nan 8.370 nan 0.000 0.479 77 T N -1.191 113.285 114.554 -0.130 0.000 2.881 77 T HA 0.836 5.186 4.350 0.001 0.000 0.290 77 T C 0.044 174.491 174.700 -0.422 0.000 1.000 77 T CA -0.650 61.268 62.100 -0.303 0.000 0.978 77 T CB 1.562 70.294 68.868 -0.227 0.000 0.997 77 T HN 0.362 nan 8.240 nan 0.000 0.443 78 G N 1.123 109.387 108.800 -0.893 0.000 2.870 78 G HA2 0.698 4.659 3.960 0.001 0.000 0.299 78 G HA3 0.698 4.659 3.960 0.001 0.000 0.299 78 G C -1.776 172.849 174.900 -0.458 0.000 1.324 78 G CA -0.888 43.788 45.100 -0.707 0.000 0.808 78 G HN 0.742 nan 8.290 nan 0.000 0.535 79 E N -0.361 119.915 120.200 0.128 0.000 2.302 79 E HA 0.508 4.858 4.350 0.001 0.000 0.263 79 E C -0.696 176.157 176.600 0.421 0.000 0.897 79 E CA -0.639 55.958 56.400 0.328 0.000 0.809 79 E CB 2.074 31.895 29.700 0.202 0.000 1.270 79 E HN 0.693 nan 8.360 nan 0.000 0.410 80 A N 3.241 126.312 122.820 0.419 0.000 2.309 80 A HA 0.396 4.716 4.320 0.001 0.000 0.298 80 A C -0.108 177.565 177.584 0.148 0.000 1.165 80 A CA -0.396 51.763 52.037 0.203 0.000 0.821 80 A CB 0.553 19.573 19.000 0.034 0.000 1.102 80 A HN 0.604 nan 8.150 nan 0.000 0.500 81 E N 1.757 122.019 120.200 0.102 0.000 2.376 81 E HA 0.317 4.668 4.350 0.001 0.000 0.236 81 E C -0.214 176.412 176.600 0.043 0.000 0.962 81 E CA -0.329 56.114 56.400 0.073 0.000 0.768 81 E CB 1.106 30.845 29.700 0.065 0.000 1.236 81 E HN 0.803 nan 8.360 nan 0.000 0.431 82 T N -1.681 112.895 114.554 0.035 0.000 2.937 82 T HA 0.371 4.721 4.350 0.001 0.000 0.283 82 T C -2.058 172.650 174.700 0.013 0.000 1.012 82 T CA -2.197 59.914 62.100 0.019 0.000 0.997 82 T CB 1.393 70.269 68.868 0.013 0.000 1.136 82 T HN -0.076 nan 8.240 nan 0.000 0.551 83 P HA 0.194 nan 4.420 nan 0.000 0.242 83 P C 0.645 177.945 177.300 0.001 0.000 1.198 83 P CA 0.370 63.471 63.100 0.001 0.000 0.756 83 P CB -0.260 31.439 31.700 -0.001 0.000 0.911 84 A N -0.986 121.838 122.820 0.006 0.000 2.013 84 A HA 0.435 4.755 4.320 0.001 0.000 0.204 84 A C 1.497 179.091 177.584 0.016 0.000 1.262 84 A CA 0.587 52.629 52.037 0.008 0.000 0.800 84 A CB -0.819 18.187 19.000 0.009 0.000 0.909 84 A HN 0.276 nan 8.150 nan 0.000 0.472 85 G N 0.718 109.536 108.800 0.030 0.000 2.683 85 G HA2 0.442 4.403 3.960 0.001 0.000 0.260 85 G HA3 0.442 4.403 3.960 0.001 0.000 0.260 85 G C -2.441 172.463 174.900 0.008 0.000 1.238 85 G CA -0.771 44.361 45.100 0.054 0.000 0.934 85 G HN 0.252 nan 8.290 nan 0.000 0.534 86 P HA 0.247 nan 4.420 nan 0.000 0.271 86 P C -0.686 176.771 177.300 0.261 0.000 1.216 86 P CA -0.080 63.098 63.100 0.131 0.000 0.776 86 P CB 1.014 32.797 31.700 0.139 0.000 0.881 87 L N 4.470 125.880 121.223 0.312 0.000 2.417 87 L HA 0.339 4.680 4.340 0.001 0.000 0.259 87 L C -2.377 174.769 176.870 0.461 0.000 1.023 87 L CA -2.345 52.706 54.840 0.351 0.000 0.901 87 L CB 1.903 44.093 42.059 0.219 0.000 1.227 87 L HN 0.158 nan 8.230 nan 0.000 0.454 88 P HA 0.072 nan 4.420 nan 0.000 0.267 88 P C -1.395 176.221 177.300 0.526 0.000 1.200 88 P CA 0.396 63.682 63.100 0.309 0.000 0.772 88 P CB 0.315 32.034 31.700 0.032 0.000 0.855 89 Y N -0.698 119.694 120.300 0.154 0.000 2.638 89 Y HA 0.763 5.314 4.550 0.001 0.000 0.335 89 Y C -1.353 174.563 175.900 0.027 0.000 1.155 89 Y CA -1.488 56.725 58.100 0.187 0.000 1.046 89 Y CB 1.004 39.537 38.460 0.121 0.000 1.303 89 Y HN 0.097 nan 8.280 nan 0.000 0.460 90 I N 2.590 123.227 120.570 0.112 0.000 2.465 90 I HA 0.522 4.692 4.170 0.001 0.000 0.291 90 I C -1.076 175.076 176.117 0.058 0.000 1.014 90 I CA -1.327 59.954 61.300 -0.032 0.000 1.093 90 I CB 2.140 40.118 38.000 -0.037 0.000 1.267 90 I HN 0.467 nan 8.210 nan 0.000 0.431 91 V N 7.007 126.922 119.914 0.001 0.000 2.394 91 V HA 0.505 4.625 4.120 0.001 0.000 0.282 91 V C 0.080 176.169 176.094 -0.008 0.000 1.031 91 V CA -0.248 62.043 62.300 -0.014 0.000 0.881 91 V CB 1.405 33.185 31.823 -0.072 0.000 0.982 91 V HN 0.665 nan 8.190 nan 0.000 0.451 92 M N 2.498 122.070 119.600 -0.047 0.000 2.619 92 M HA 0.459 4.939 4.480 0.001 0.000 0.297 92 M C -0.105 176.012 176.300 -0.303 0.000 1.229 92 M CA -0.646 54.499 55.300 -0.258 0.000 0.860 92 M CB 2.357 34.878 32.600 -0.133 0.000 1.741 92 M HN 0.677 nan 8.290 nan 0.000 0.462 93 E N 1.369 121.148 120.200 -0.702 0.000 2.653 93 E HA -0.125 4.226 4.350 0.001 0.000 0.264 93 E C -1.714 174.919 176.600 0.055 0.000 0.949 93 E CA 0.469 56.718 56.400 -0.251 0.000 0.953 93 E CB 0.555 30.111 29.700 -0.240 0.000 0.925 93 E HN 0.524 nan 8.360 nan 0.000 0.475 94 Y N 3.922 124.255 120.300 0.056 0.000 2.323 94 Y HA 0.428 4.978 4.550 0.001 0.000 0.331 94 Y C -1.050 174.870 175.900 0.034 0.000 1.092 94 Y CA -0.981 57.146 58.100 0.046 0.000 1.150 94 Y CB 1.147 39.652 38.460 0.075 0.000 1.200 94 Y HN 0.224 nan 8.280 nan 0.000 0.472 95 V N 6.103 125.658 119.914 -0.598 0.000 2.357 95 V HA 0.111 4.232 4.120 0.001 0.000 0.284 95 V C -0.769 174.790 176.094 -0.892 0.000 1.018 95 V CA -0.819 61.131 62.300 -0.582 0.000 0.841 95 V CB 1.255 32.929 31.823 -0.249 0.000 0.991 95 V HN 0.766 nan 8.190 nan 0.000 0.437 96 D N 4.382 124.313 120.400 -0.782 0.000 2.383 96 D HA 0.542 5.183 4.640 0.001 0.000 0.245 96 D C 0.379 176.563 176.300 -0.194 0.000 1.263 96 D CA 1.009 54.753 54.000 -0.427 0.000 0.936 96 D CB 0.543 41.233 40.800 -0.182 0.000 1.053 96 D HN 0.761 nan 8.370 nan 0.000 0.507 97 G N 0.980 109.703 108.800 -0.128 0.000 2.435 97 G HA2 0.497 4.458 3.960 0.001 0.000 0.296 97 G HA3 0.497 4.458 3.960 0.001 0.000 0.296 97 G C -1.137 173.742 174.900 -0.036 0.000 1.240 97 G CA -0.083 44.974 45.100 -0.073 0.000 0.872 97 G HN 0.774 nan 8.290 nan 0.000 0.480 98 V N -2.276 117.619 119.914 -0.032 0.000 3.130 98 V HA 0.920 5.041 4.120 0.001 0.000 0.310 98 V C 0.301 176.379 176.094 -0.026 0.000 1.158 98 V CA 0.057 62.347 62.300 -0.017 0.000 1.029 98 V CB 1.230 33.051 31.823 -0.003 0.000 1.057 98 V HN 1.676 nan 8.190 nan 0.000 0.436 99 T N 0.111 114.650 114.554 -0.025 0.000 2.899 99 T HA 0.357 4.707 4.350 0.001 0.000 0.295 99 T C 0.889 175.569 174.700 -0.032 0.000 1.033 99 T CA 0.061 62.138 62.100 -0.039 0.000 1.084 99 T CB 1.151 69.988 68.868 -0.052 0.000 0.979 99 T HN 1.019 nan 8.240 nan 0.000 0.532 100 L N 0.732 121.927 121.223 -0.046 0.000 2.261 100 L HA -0.003 4.337 4.340 0.001 0.000 0.216 100 L C 2.671 179.527 176.870 -0.024 0.000 1.114 100 L CA 1.583 56.398 54.840 -0.041 0.000 0.777 100 L CB -0.958 41.064 42.059 -0.063 0.000 0.910 100 L HN 0.853 nan 8.230 nan 0.000 0.440 101 R N -0.899 119.583 120.500 -0.030 0.000 2.073 101 R HA -0.121 4.220 4.340 0.001 0.000 0.229 101 R C 1.712 178.040 176.300 0.047 0.000 1.120 101 R CA 1.513 57.611 56.100 -0.003 0.000 0.967 101 R CB -0.199 30.081 30.300 -0.034 0.000 0.862 101 R HN 0.392 nan 8.270 nan 0.000 0.436 102 D N 0.679 121.103 120.400 0.040 0.000 2.144 102 D HA -0.118 4.523 4.640 0.001 0.000 0.200 102 D C 2.004 178.354 176.300 0.085 0.000 0.978 102 D CA 1.050 55.103 54.000 0.087 0.000 0.833 102 D CB -0.019 40.814 40.800 0.055 0.000 0.961 102 D HN 0.319 nan 8.370 nan 0.000 0.470 103 I N 0.767 121.360 120.570 0.039 0.000 2.113 103 I HA -0.246 3.925 4.170 0.001 0.000 0.238 103 I C 2.485 178.617 176.117 0.024 0.000 1.070 103 I CA 0.794 62.106 61.300 0.019 0.000 1.332 103 I CB -0.299 37.701 38.000 -0.000 0.000 1.044 103 I HN -0.123 nan 8.210 nan 0.000 0.402 104 V N 0.526 120.462 119.914 0.037 0.000 2.469 104 V HA -0.328 3.792 4.120 0.001 0.000 0.251 104 V C 2.463 178.603 176.094 0.078 0.000 1.064 104 V CA 2.376 64.703 62.300 0.044 0.000 1.066 104 V CB -1.050 30.805 31.823 0.053 0.000 0.667 104 V HN 0.519 nan 8.190 nan 0.000 0.461 105 H N 0.768 119.845 119.070 0.012 0.000 2.403 105 H HA -0.090 4.466 4.556 0.001 0.000 0.298 105 H C 2.365 177.702 175.328 0.016 0.000 1.059 105 H CA 2.085 58.145 56.048 0.019 0.000 1.363 105 H CB -0.068 29.707 29.762 0.021 0.000 1.410 105 H HN 0.535 nan 8.280 nan 0.000 0.528 106 T N -2.815 111.643 114.554 -0.160 0.000 3.040 106 T HA 0.095 4.446 4.350 0.001 0.000 0.252 106 T C 1.615 176.248 174.700 -0.111 0.000 1.064 106 T CA 0.692 62.668 62.100 -0.206 0.000 1.110 106 T CB 0.160 68.972 68.868 -0.094 0.000 0.921 106 T HN 0.419 nan 8.240 nan 0.000 0.480 107 E N 0.449 120.614 120.200 -0.059 0.000 2.413 107 E HA 0.437 4.788 4.350 0.001 0.000 0.203 107 E C 1.094 177.676 176.600 -0.028 0.000 0.957 107 E CA 0.104 56.481 56.400 -0.037 0.000 0.950 107 E CB 0.762 30.448 29.700 -0.024 0.000 0.957 107 E HN 0.692 nan 8.360 nan 0.000 0.497 108 G N 2.069 110.855 108.800 -0.023 0.000 2.698 108 G HA2 -0.195 3.765 3.960 0.001 0.000 0.225 108 G HA3 -0.195 3.765 3.960 0.001 0.000 0.225 108 G C -2.726 172.157 174.900 -0.029 0.000 1.345 108 G CA -1.011 44.082 45.100 -0.012 0.000 0.871 108 G HN -0.053 nan 8.290 nan 0.000 0.540 109 P HA 0.379 nan 4.420 nan 0.000 0.269 109 P C 0.560 177.790 177.300 -0.117 0.000 1.209 109 P CA 0.011 63.031 63.100 -0.133 0.000 0.776 109 P CB 0.399 31.905 31.700 -0.322 0.000 0.876 110 M N 0.644 120.180 119.600 -0.107 0.000 2.159 110 M HA 0.212 4.693 4.480 0.001 0.000 0.293 110 M C 0.881 177.127 176.300 -0.091 0.000 1.186 110 M CA -0.172 55.081 55.300 -0.078 0.000 1.073 110 M CB 0.315 32.881 32.600 -0.057 0.000 1.419 110 M HN 0.351 nan 8.290 nan 0.000 0.490 111 T N -1.940 112.580 114.554 -0.056 0.000 2.913 111 T HA 0.206 4.556 4.350 0.001 0.000 0.297 111 T C -2.141 172.530 174.700 -0.048 0.000 1.029 111 T CA -1.635 60.436 62.100 -0.048 0.000 1.104 111 T CB 0.506 69.356 68.868 -0.030 0.000 0.964 111 T HN 0.356 nan 8.240 nan 0.000 0.532 112 P HA -0.181 nan 4.420 nan 0.000 0.216 112 P C 1.495 178.785 177.300 -0.017 0.000 1.154 112 P CA 1.333 64.409 63.100 -0.040 0.000 0.865 112 P CB 0.074 31.748 31.700 -0.042 0.000 0.789 113 K N -0.357 120.027 120.400 -0.027 0.000 2.032 113 K HA -0.187 4.134 4.320 0.001 0.000 0.209 113 K C 2.392 179.018 176.600 0.043 0.000 1.048 113 K CA 1.328 57.611 56.287 -0.008 0.000 0.927 113 K CB -0.236 32.234 32.500 -0.049 0.000 0.712 113 K HN -0.136 nan 8.250 nan 0.000 0.441 114 R N 0.001 120.507 120.500 0.010 0.000 2.062 114 R HA -0.043 4.297 4.340 0.001 0.000 0.229 114 R C 2.290 178.590 176.300 0.000 0.000 1.128 114 R CA 1.160 57.265 56.100 0.008 0.000 0.960 114 R CB -0.387 29.908 30.300 -0.009 0.000 0.855 114 R HN 0.320 nan 8.270 nan 0.000 0.432 115 A N 1.642 124.453 122.820 -0.015 0.000 1.869 115 A HA -0.229 4.091 4.320 0.001 0.000 0.218 115 A C 2.202 179.779 177.584 -0.010 0.000 1.203 115 A CA 1.835 53.858 52.037 -0.024 0.000 0.638 115 A CB -0.792 18.183 19.000 -0.042 0.000 0.831 115 A HN 0.343 nan 8.150 nan 0.000 0.450 116 I N -0.501 120.077 120.570 0.012 0.000 2.118 116 I HA -0.332 3.838 4.170 0.001 0.000 0.241 116 I C 2.589 178.711 176.117 0.009 0.000 1.070 116 I CA 2.051 63.368 61.300 0.028 0.000 1.327 116 I CB -0.579 37.479 38.000 0.097 0.000 1.034 116 I HN 0.474 nan 8.210 nan 0.000 0.405 117 E N 0.155 120.372 120.200 0.028 0.000 2.058 117 E HA -0.212 4.138 4.350 0.001 0.000 0.194 117 E C 2.304 178.887 176.600 -0.029 0.000 0.997 117 E CA 1.535 57.925 56.400 -0.016 0.000 0.801 117 E CB -0.199 29.506 29.700 0.008 0.000 0.746 117 E HN 0.291 nan 8.360 nan 0.000 0.450 118 V N 1.472 121.373 119.914 -0.022 0.000 2.261 118 V HA -0.254 3.866 4.120 0.001 0.000 0.246 118 V C 2.195 178.267 176.094 -0.037 0.000 1.047 118 V CA 1.375 63.657 62.300 -0.030 0.000 1.015 118 V CB -0.316 31.489 31.823 -0.030 0.000 0.642 118 V HN 0.283 nan 8.190 nan 0.000 0.446 119 I N 0.475 121.022 120.570 -0.038 0.000 2.315 119 I HA -0.153 4.017 4.170 0.001 0.000 0.248 119 I C 2.709 178.794 176.117 -0.053 0.000 1.117 119 I CA 1.730 63.002 61.300 -0.047 0.000 1.404 119 I CB -1.826 36.148 38.000 -0.043 0.000 1.071 119 I HN 0.293 nan 8.210 nan 0.000 0.419 120 A N 0.701 123.488 122.820 -0.055 0.000 1.948 120 A HA -0.232 4.088 4.320 0.001 0.000 0.220 120 A C 1.985 179.540 177.584 -0.049 0.000 1.177 120 A CA 2.102 54.101 52.037 -0.064 0.000 0.636 120 A CB -0.581 18.370 19.000 -0.081 0.000 0.815 120 A HN 0.366 nan 8.150 nan 0.000 0.449 121 D N -0.231 120.146 120.400 -0.038 0.000 2.123 121 D HA 0.048 4.689 4.640 0.001 0.000 0.200 121 D C 2.278 178.571 176.300 -0.010 0.000 0.976 121 D CA 1.324 55.315 54.000 -0.014 0.000 0.831 121 D CB -0.504 40.288 40.800 -0.013 0.000 0.974 121 D HN 0.403 nan 8.370 nan 0.000 0.469 122 A N 0.526 123.327 122.820 -0.031 0.000 1.917 122 A HA -0.235 4.085 4.320 0.001 0.000 0.219 122 A C 2.519 180.072 177.584 -0.051 0.000 1.182 122 A CA 1.445 53.456 52.037 -0.043 0.000 0.633 122 A CB -1.071 17.887 19.000 -0.070 0.000 0.819 122 A HN 0.348 nan 8.150 nan 0.000 0.448 123 C N -0.836 118.431 119.300 -0.054 0.000 2.413 123 C HA -0.145 4.315 4.460 0.001 0.000 0.276 123 C C 2.911 177.865 174.990 -0.060 0.000 1.248 123 C CA 1.261 60.244 59.018 -0.059 0.000 1.742 123 C CB -1.352 26.349 27.740 -0.065 0.000 2.017 123 C HN 0.664 nan 8.230 nan 0.000 0.481 124 Q N 0.396 120.171 119.800 -0.042 0.000 2.119 124 Q HA -0.114 4.226 4.340 0.001 0.000 0.201 124 Q C 2.515 178.398 176.000 -0.195 0.000 0.972 124 Q CA 1.607 57.383 55.803 -0.045 0.000 0.847 124 Q CB -0.333 28.437 28.738 0.052 0.000 0.903 124 Q HN 0.763 nan 8.270 nan 0.000 0.433 125 A N 1.247 123.967 122.820 -0.166 0.000 1.858 125 A HA -0.153 4.168 4.320 0.001 0.000 0.216 125 A C 2.114 179.659 177.584 -0.065 0.000 1.190 125 A CA 1.112 53.038 52.037 -0.185 0.000 0.617 125 A CB -0.711 18.314 19.000 0.040 0.000 0.827 125 A HN 0.263 nan 8.150 nan 0.000 0.443 126 L N -0.594 120.579 121.223 -0.084 0.000 2.093 126 L HA -0.181 4.159 4.340 0.001 0.000 0.208 126 L C 2.510 179.014 176.870 -0.611 0.000 1.085 126 L CA 1.522 56.203 54.840 -0.264 0.000 0.755 126 L CB -0.628 41.293 42.059 -0.231 0.000 0.904 126 L HN 0.509 nan 8.230 nan 0.000 0.435 127 N N 0.455 118.985 118.700 -0.283 0.000 2.043 127 N HA -0.272 4.468 4.740 0.001 0.000 0.193 127 N C 1.800 177.254 175.510 -0.093 0.000 1.037 127 N CA 1.522 54.489 53.050 -0.138 0.000 0.851 127 N CB -0.300 38.174 38.487 -0.022 0.000 1.027 127 N HN 0.221 nan 8.380 nan 0.000 0.422 128 F N 0.652 120.458 119.950 -0.240 0.000 2.065 128 F HA -0.214 4.313 4.527 0.001 0.000 0.298 128 F C 2.770 178.476 175.800 -0.156 0.000 1.112 128 F CA 1.947 59.821 58.000 -0.210 0.000 1.212 128 F CB -0.920 37.844 39.000 -0.394 0.000 0.975 128 F HN 0.097 nan 8.300 nan 0.000 0.476 129 S N -0.625 115.042 115.700 -0.054 0.000 2.365 129 S HA -0.309 4.162 4.470 0.001 0.000 0.225 129 S C 1.932 176.521 174.600 -0.018 0.000 1.039 129 S CA 2.050 60.207 58.200 -0.072 0.000 1.033 129 S CB -0.861 62.408 63.200 0.116 0.000 0.887 129 S HN 0.700 nan 8.310 nan 0.000 0.447 130 H N 0.210 119.283 119.070 0.006 0.000 2.387 130 H HA -0.004 4.553 4.556 0.001 0.000 0.299 130 H C 2.384 177.667 175.328 -0.074 0.000 1.090 130 H CA 1.443 57.487 56.048 -0.007 0.000 1.332 130 H CB -0.093 29.682 29.762 0.020 0.000 1.386 130 H HN 0.500 nan 8.280 nan 0.000 0.516 131 Q N 0.382 120.169 119.800 -0.023 0.000 2.488 131 Q HA -0.066 4.274 4.340 0.001 0.000 0.211 131 Q C 0.589 176.472 176.000 -0.195 0.000 0.967 131 Q CA 0.606 56.344 55.803 -0.108 0.000 0.926 131 Q CB 0.181 28.828 28.738 -0.150 0.000 0.992 131 Q HN 0.483 nan 8.270 nan 0.000 0.506 132 N N -1.148 117.410 118.700 -0.238 0.000 2.238 132 N HA 0.137 4.877 4.740 0.001 0.000 0.222 132 N C 0.182 175.628 175.510 -0.106 0.000 1.133 132 N CA 0.420 53.333 53.050 -0.228 0.000 0.854 132 N CB 1.355 39.629 38.487 -0.355 0.000 1.041 132 N HN 0.240 nan 8.380 nan 0.000 0.510 133 G N 0.321 109.093 108.800 -0.047 0.000 2.162 133 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 133 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 133 G C -0.186 174.728 174.900 0.023 0.000 0.976 133 G CA -0.134 44.959 45.100 -0.011 0.000 0.655 133 G HN 0.212 nan 8.290 nan 0.000 0.533 134 I N 1.743 122.348 120.570 0.058 0.000 2.339 134 I HA 0.427 4.598 4.170 0.001 0.000 0.290 134 I C 0.273 176.555 176.117 0.274 0.000 0.994 134 I CA -1.293 60.078 61.300 0.118 0.000 1.191 134 I CB 1.265 39.306 38.000 0.068 0.000 1.343 134 I HN -0.083 nan 8.210 nan 0.000 0.458 135 I N 5.538 126.246 120.570 0.229 0.000 2.359 135 I HA 0.168 4.338 4.170 0.001 0.000 0.294 135 I C 1.507 177.791 176.117 0.279 0.000 0.987 135 I CA -0.414 61.048 61.300 0.271 0.000 1.225 135 I CB 1.101 39.166 38.000 0.108 0.000 1.366 135 I HN 0.624 nan 8.210 nan 0.000 0.466 136 H N 7.705 126.889 119.070 0.190 0.000 2.276 136 H HA -0.033 4.523 4.556 0.001 0.000 0.301 136 H C 0.713 176.020 175.328 -0.035 0.000 1.073 136 H CA 2.097 58.122 56.048 -0.039 0.000 1.311 136 H CB 0.546 30.086 29.762 -0.370 0.000 1.379 136 H HN 0.596 nan 8.280 nan 0.000 0.494 137 R N -0.818 119.824 120.500 0.238 0.000 3.653 137 R HA -0.165 4.175 4.340 0.001 0.000 0.485 137 R C -0.481 175.917 176.300 0.162 0.000 0.840 137 R CA 1.196 57.381 56.100 0.143 0.000 1.409 137 R CB -1.639 28.704 30.300 0.073 0.000 2.089 137 R HN 0.374 nan 8.270 nan 0.000 0.482 138 D N 0.599 121.208 120.400 0.348 0.000 2.997 138 D HA 0.197 4.838 4.640 0.001 0.000 0.362 138 D C -0.794 175.507 176.300 0.002 0.000 1.298 138 D CA -0.104 54.008 54.000 0.187 0.000 0.756 138 D CB 0.770 41.661 40.800 0.152 0.000 1.216 138 D HN -0.040 nan 8.370 nan 0.000 0.496 139 V N 2.542 122.305 119.914 -0.252 0.000 2.508 139 V HA 0.371 4.491 4.120 0.001 0.000 0.281 139 V C 0.396 176.293 176.094 -0.328 0.000 1.041 139 V CA 0.320 62.327 62.300 -0.488 0.000 1.016 139 V CB 0.724 32.304 31.823 -0.404 0.000 0.984 139 V HN 0.379 nan 8.190 nan 0.000 0.478 140 K N 3.912 124.058 120.400 -0.423 0.000 2.660 140 K HA 0.375 4.695 4.320 0.001 0.000 0.285 140 K C -3.043 173.253 176.600 -0.506 0.000 0.997 140 K CA -1.354 54.524 56.287 -0.681 0.000 0.861 140 K CB 1.374 33.476 32.500 -0.662 0.000 1.469 140 K HN 0.117 nan 8.250 nan 0.000 0.395 141 P HA -0.214 nan 4.420 nan 0.000 0.216 141 P C 1.158 178.343 177.300 -0.193 0.000 1.153 141 P CA 2.291 65.226 63.100 -0.275 0.000 0.858 141 P CB -0.002 31.588 31.700 -0.184 0.000 0.789 142 A N -1.042 121.662 122.820 -0.192 0.000 2.178 142 A HA -0.141 4.180 4.320 0.001 0.000 0.218 142 A C 1.681 179.192 177.584 -0.120 0.000 1.157 142 A CA 1.451 53.406 52.037 -0.136 0.000 0.689 142 A CB -1.001 17.921 19.000 -0.131 0.000 0.787 142 A HN 0.142 nan 8.150 nan 0.000 0.465 143 N N -0.715 117.902 118.700 -0.138 0.000 2.204 143 N HA 0.291 5.032 4.740 0.001 0.000 0.219 143 N C -0.655 174.799 175.510 -0.093 0.000 1.151 143 N CA 0.165 53.160 53.050 -0.092 0.000 0.867 143 N CB 0.480 38.928 38.487 -0.066 0.000 1.043 143 N HN 0.412 nan 8.380 nan 0.000 0.516 144 I N 1.556 122.060 120.570 -0.109 0.000 2.410 144 I HA 0.301 4.472 4.170 0.001 0.000 0.286 144 I C -0.542 175.537 176.117 -0.064 0.000 1.009 144 I CA -0.569 60.678 61.300 -0.087 0.000 1.111 144 I CB 1.622 39.555 38.000 -0.111 0.000 1.262 144 I HN -0.312 nan 8.210 nan 0.000 0.443 145 L N 6.224 127.420 121.223 -0.046 0.000 2.334 145 L HA 0.555 4.895 4.340 0.001 0.000 0.275 145 L C -0.448 176.394 176.870 -0.046 0.000 1.036 145 L CA -0.912 53.900 54.840 -0.047 0.000 0.807 145 L CB 1.640 43.670 42.059 -0.048 0.000 1.231 145 L HN 0.371 nan 8.230 nan 0.000 0.438 146 I N 1.657 122.200 120.570 -0.045 0.000 2.339 146 I HA 0.208 4.378 4.170 0.001 0.000 0.290 146 I C 0.535 176.621 176.117 -0.052 0.000 0.994 146 I CA -0.110 61.165 61.300 -0.043 0.000 1.191 146 I CB 1.605 39.584 38.000 -0.034 0.000 1.343 146 I HN 0.696 nan 8.210 nan 0.000 0.458 147 S N 4.877 120.542 115.700 -0.058 0.000 2.614 147 S HA 0.423 4.893 4.470 0.001 0.000 0.265 147 S C 1.328 175.895 174.600 -0.054 0.000 1.303 147 S CA 0.050 58.206 58.200 -0.073 0.000 1.000 147 S CB 1.487 64.640 63.200 -0.078 0.000 0.935 147 S HN 0.701 nan 8.310 nan 0.000 0.551 148 A N 0.996 123.783 122.820 -0.055 0.000 2.076 148 A HA 0.005 4.325 4.320 0.001 0.000 0.220 148 A C 2.086 179.654 177.584 -0.026 0.000 1.160 148 A CA 1.767 53.784 52.037 -0.033 0.000 0.653 148 A CB -1.481 17.504 19.000 -0.025 0.000 0.801 148 A HN 1.254 nan 8.150 nan 0.000 0.455 149 T N -4.366 110.169 114.554 -0.031 0.000 3.145 149 T HA 0.185 4.535 4.350 0.001 0.000 0.255 149 T C 0.464 175.148 174.700 -0.026 0.000 1.039 149 T CA 0.292 62.377 62.100 -0.025 0.000 0.928 149 T CB -0.380 68.474 68.868 -0.024 0.000 1.029 149 T HN 0.450 nan 8.240 nan 0.000 0.554 150 N N 0.494 119.177 118.700 -0.029 0.000 2.829 150 N HA -0.118 4.622 4.740 0.001 0.000 0.250 150 N C 0.043 175.535 175.510 -0.031 0.000 1.090 150 N CA 0.825 53.858 53.050 -0.028 0.000 0.781 150 N CB -1.605 36.869 38.487 -0.021 0.000 1.124 150 N HN 0.844 nan 8.380 nan 0.000 0.559 151 A N 0.169 122.967 122.820 -0.037 0.000 2.327 151 A HA 0.577 4.897 4.320 0.001 0.000 0.283 151 A C 0.741 178.303 177.584 -0.036 0.000 1.127 151 A CA -0.294 51.721 52.037 -0.038 0.000 0.810 151 A CB 1.028 20.002 19.000 -0.044 0.000 1.066 151 A HN 0.039 nan 8.150 nan 0.000 0.492 152 V N 3.583 123.481 119.914 -0.027 0.000 2.583 152 V HA 0.289 4.409 4.120 0.001 0.000 0.287 152 V C 0.012 176.100 176.094 -0.010 0.000 1.051 152 V CA 0.042 62.329 62.300 -0.021 0.000 1.010 152 V CB 1.011 32.824 31.823 -0.016 0.000 0.988 152 V HN 0.810 nan 8.190 nan 0.000 0.478 153 K N 4.081 124.475 120.400 -0.009 0.000 2.601 153 K HA 0.481 4.802 4.320 0.001 0.000 0.249 153 K C -1.351 175.268 176.600 0.031 0.000 0.966 153 K CA -0.518 55.775 56.287 0.010 0.000 0.827 153 K CB 2.175 34.664 32.500 -0.019 0.000 1.178 153 K HN 0.372 nan 8.250 nan 0.000 0.437 154 V N 3.230 123.202 119.914 0.096 0.000 2.439 154 V HA 0.416 4.537 4.120 0.001 0.000 0.282 154 V C 0.455 176.682 176.094 0.222 0.000 1.039 154 V CA -0.830 61.546 62.300 0.127 0.000 0.913 154 V CB 1.457 33.379 31.823 0.166 0.000 0.983 154 V HN 0.551 nan 8.190 nan 0.000 0.460 155 V N 0.771 120.772 119.914 0.145 0.000 3.166 155 V HA 0.788 4.908 4.120 0.001 0.000 0.317 155 V C 0.220 176.407 176.094 0.154 0.000 1.136 155 V CA -0.736 61.664 62.300 0.167 0.000 1.035 155 V CB 1.472 33.340 31.823 0.074 0.000 1.110 155 V HN 0.812 nan 8.190 nan 0.000 0.450 156 D N -0.738 119.725 120.400 0.105 0.000 2.775 156 D HA -0.190 4.451 4.640 0.001 0.000 0.235 156 D C -0.683 175.412 176.300 -0.341 0.000 1.120 156 D CA 0.556 54.540 54.000 -0.026 0.000 0.708 156 D CB -1.529 39.268 40.800 -0.004 0.000 1.084 156 D HN 0.567 nan 8.370 nan 0.000 0.434 157 F N 0.469 120.188 119.950 -0.386 0.000 2.529 157 F HA 0.411 4.938 4.527 0.001 0.000 0.365 157 F C 2.036 177.632 175.800 -0.340 0.000 1.102 157 F CA 0.920 58.582 58.000 -0.563 0.000 1.271 157 F CB 0.618 39.479 39.000 -0.231 0.000 1.120 157 F HN 0.075 nan 8.300 nan 0.000 0.579 158 G N 3.885 112.577 108.800 -0.180 0.000 2.491 158 G HA2 0.344 4.304 3.960 0.001 0.000 0.242 158 G HA3 0.344 4.304 3.960 0.001 0.000 0.242 158 G C -0.172 174.735 174.900 0.012 0.000 1.266 158 G CA -0.780 44.289 45.100 -0.053 0.000 0.844 158 G HN 0.830 nan 8.290 nan 0.000 0.571 159 I N -0.079 120.490 120.570 -0.002 0.000 2.638 159 I HA 0.585 4.755 4.170 0.001 0.000 0.286 159 I C 0.810 176.928 176.117 0.001 0.000 1.088 159 I CA -0.922 60.374 61.300 -0.007 0.000 1.397 159 I CB 0.848 38.831 38.000 -0.028 0.000 1.414 159 I HN 0.570 nan 8.210 nan 0.000 0.566 160 A N 5.843 128.661 122.820 -0.002 0.000 2.540 160 A HA 0.325 4.646 4.320 0.001 0.000 0.239 160 A C 0.225 177.805 177.584 -0.006 0.000 1.061 160 A CA 0.016 52.053 52.037 -0.000 0.000 0.758 160 A CB -0.022 18.973 19.000 -0.009 0.000 0.991 160 A HN 0.885 nan 8.150 nan 0.000 0.502 161 R N 1.236 121.735 120.500 -0.002 0.000 2.892 161 R HA 0.691 5.032 4.340 0.001 0.000 0.265 161 R C -0.171 176.125 176.300 -0.008 0.000 1.025 161 R CA -0.403 55.694 56.100 -0.006 0.000 0.982 161 R CB 1.668 31.966 30.300 -0.003 0.000 1.185 161 R HN 0.809 nan 8.270 nan 0.000 0.484 162 A N 1.635 124.450 122.820 -0.009 0.000 2.440 162 A HA 0.376 4.696 4.320 0.001 0.000 0.251 162 A C -0.146 177.433 177.584 -0.009 0.000 1.089 162 A CA -0.301 51.730 52.037 -0.010 0.000 0.779 162 A CB -0.131 18.863 19.000 -0.010 0.000 1.022 162 A HN 0.569 nan 8.150 nan 0.000 0.492 163 I N 1.825 122.389 120.570 -0.010 0.000 2.385 163 I HA 0.474 4.644 4.170 0.001 0.000 0.294 163 I C 0.913 177.024 176.117 -0.010 0.000 0.988 163 I CA 0.003 61.297 61.300 -0.010 0.000 1.265 163 I CB 1.638 39.631 38.000 -0.011 0.000 1.388 163 I HN 0.737 nan 8.210 nan 0.000 0.480 164 A N 3.651 126.465 122.820 -0.010 0.000 2.259 164 A HA 0.242 4.563 4.320 0.001 0.000 0.278 164 A C 0.829 178.407 177.584 -0.009 0.000 1.107 164 A CA -0.343 51.689 52.037 -0.009 0.000 0.828 164 A CB 0.147 19.141 19.000 -0.009 0.000 1.111 164 A HN 0.787 nan 8.150 nan 0.000 0.498 165 D N 0.099 120.494 120.400 -0.008 0.000 2.190 165 D HA -0.121 4.520 4.640 0.001 0.000 0.200 165 D C 2.082 178.377 176.300 -0.008 0.000 0.992 165 D CA 2.063 56.058 54.000 -0.008 0.000 0.854 165 D CB -0.233 40.562 40.800 -0.007 0.000 0.936 165 D HN 0.415 nan 8.370 nan 0.000 0.462 166 S N -1.000 114.694 115.700 -0.009 0.000 2.400 166 S HA -0.024 4.447 4.470 0.001 0.000 0.232 166 S C 1.914 176.508 174.600 -0.010 0.000 1.025 166 S CA 1.252 59.447 58.200 -0.010 0.000 0.993 166 S CB -0.188 63.006 63.200 -0.011 0.000 0.808 166 S HN 0.536 nan 8.310 nan 0.000 0.478 167 G N 1.134 109.928 108.800 -0.011 0.000 2.175 167 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 167 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 167 G C -0.109 174.782 174.900 -0.014 0.000 0.982 167 G CA -0.161 44.931 45.100 -0.012 0.000 0.641 167 G HN 0.441 nan 8.290 nan 0.000 0.527 168 N N 0.888 119.580 118.700 -0.013 0.000 2.493 168 N HA 0.521 5.261 4.740 0.001 0.000 0.275 168 N C 0.667 176.169 175.510 -0.014 0.000 1.186 168 N CA 0.454 53.495 53.050 -0.015 0.000 0.978 168 N CB 1.329 39.807 38.487 -0.015 0.000 1.184 168 N HN 0.611 nan 8.380 nan 0.000 0.487 169 S N -0.460 115.231 115.700 -0.014 0.000 2.580 169 S HA 0.325 4.795 4.470 0.001 0.000 0.274 169 S C 0.576 175.170 174.600 -0.010 0.000 1.329 169 S CA -0.803 57.390 58.200 -0.011 0.000 1.036 169 S CB 0.607 63.801 63.200 -0.010 0.000 0.919 169 S HN 0.242 nan 8.310 nan 0.000 0.515 178 G N 0.585 109.414 108.800 0.048 0.000 2.488 178 G HA2 0.335 4.295 3.960 0.001 0.000 0.301 178 G HA3 0.335 4.295 3.960 0.001 0.000 0.301 178 G C 0.529 175.467 174.900 0.064 0.000 1.339 178 G CA 0.415 45.549 45.100 0.057 0.000 0.803 178 G HN -0.047 nan 8.290 nan 0.000 0.482 179 T N -1.895 112.709 114.554 0.084 0.000 2.643 179 T HA 0.192 4.543 4.350 0.001 0.000 0.264 179 T C 2.298 177.040 174.700 0.071 0.000 1.045 179 T CA 2.904 65.067 62.100 0.105 0.000 1.155 179 T CB -0.638 68.352 68.868 0.204 0.000 0.863 179 T HN 2.581 nan 8.240 nan 0.000 0.420 180 A N 0.652 123.517 122.820 0.075 0.000 3.408 180 A HA -0.331 3.989 4.320 0.001 0.000 0.269 180 A C 1.565 179.188 177.584 0.065 0.000 1.124 180 A CA 1.873 53.948 52.037 0.062 0.000 0.999 180 A CB -2.462 16.580 19.000 0.069 0.000 1.067 180 A HN 0.732 nan 8.150 nan 0.000 0.815 181 Q N -2.805 116.952 119.800 -0.071 0.000 2.424 181 Q HA 0.124 4.464 4.340 0.001 0.000 0.204 181 Q C 0.574 176.267 176.000 -0.511 0.000 0.933 181 Q CA 1.271 56.885 55.803 -0.315 0.000 0.929 181 Q CB 0.109 28.437 28.738 -0.683 0.000 1.037 181 Q HN 0.967 nan 8.270 nan 0.000 0.511 182 Y N -0.937 119.429 120.300 0.110 0.000 2.626 182 Y HA 0.264 4.814 4.550 0.001 0.000 0.248 182 Y C 0.222 176.103 175.900 -0.031 0.000 1.147 182 Y CA -0.505 57.631 58.100 0.060 0.000 1.219 182 Y CB 0.708 39.188 38.460 0.034 0.000 1.279 182 Y HN -0.051 nan 8.280 nan 0.000 0.541 183 L N 2.478 123.632 121.223 -0.115 0.000 2.513 183 L HA 0.062 4.402 4.340 0.001 0.000 0.272 183 L C 0.842 177.453 176.870 -0.431 0.000 1.187 183 L CA 0.055 54.754 54.840 -0.236 0.000 0.895 183 L CB 0.568 42.475 42.059 -0.253 0.000 1.147 183 L HN 0.314 nan 8.230 nan 0.000 0.483 184 S N 3.969 119.492 115.700 -0.295 0.000 2.600 184 S HA 0.235 4.706 4.470 0.001 0.000 0.265 184 S C -1.864 172.439 174.600 -0.494 0.000 1.325 184 S CA -1.219 56.594 58.200 -0.644 0.000 1.002 184 S CB 1.042 64.007 63.200 -0.391 0.000 0.921 184 S HN 0.429 nan 8.310 nan 0.000 0.554 185 P HA -0.144 nan 4.420 nan 0.000 0.217 185 P C 1.629 178.823 177.300 -0.176 0.000 1.150 185 P CA 1.254 64.194 63.100 -0.267 0.000 0.832 185 P CB -0.056 31.504 31.700 -0.233 0.000 0.787 186 E N 0.326 120.418 120.200 -0.179 0.000 2.150 186 E HA -0.212 4.139 4.350 0.001 0.000 0.193 186 E C 1.848 178.396 176.600 -0.087 0.000 0.985 186 E CA 1.207 57.542 56.400 -0.108 0.000 0.814 186 E CB -0.985 28.662 29.700 -0.089 0.000 0.752 186 E HN 0.345 nan 8.360 nan 0.000 0.466 187 Q N 0.777 120.515 119.800 -0.104 0.000 2.046 187 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 187 Q C 2.359 178.323 176.000 -0.060 0.000 0.975 187 Q CA 1.754 57.514 55.803 -0.071 0.000 0.836 187 Q CB -0.250 28.446 28.738 -0.070 0.000 0.896 187 Q HN 0.440 nan 8.270 nan 0.000 0.428 188 A N 1.247 124.020 122.820 -0.078 0.000 1.892 188 A HA -0.230 4.091 4.320 0.001 0.000 0.218 188 A C 1.944 179.512 177.584 -0.028 0.000 1.188 188 A CA 1.591 53.601 52.037 -0.045 0.000 0.631 188 A CB -0.475 18.502 19.000 -0.040 0.000 0.822 188 A HN 0.217 nan 8.150 nan 0.000 0.447 189 R N -1.522 118.957 120.500 -0.035 0.000 2.280 189 R HA 0.122 4.463 4.340 0.001 0.000 0.207 189 R C 1.179 177.465 176.300 -0.023 0.000 1.043 189 R CA 0.547 56.633 56.100 -0.024 0.000 1.006 189 R CB -0.252 30.033 30.300 -0.026 0.000 0.885 189 R HN 0.782 nan 8.270 nan 0.000 0.467 190 G N 1.916 110.700 108.800 -0.027 0.000 2.198 190 G HA2 -0.225 3.736 3.960 0.001 0.000 0.257 190 G HA3 -0.225 3.736 3.960 0.001 0.000 0.257 190 G C -0.484 174.403 174.900 -0.022 0.000 1.042 190 G CA 0.237 45.324 45.100 -0.021 0.000 0.791 190 G HN 0.267 nan 8.290 nan 0.000 0.502 191 D N -0.312 120.070 120.400 -0.029 0.000 2.451 191 D HA 0.493 5.133 4.640 0.001 0.000 0.259 191 D C 0.939 177.223 176.300 -0.028 0.000 1.201 191 D CA 0.174 54.157 54.000 -0.028 0.000 1.028 191 D CB 0.776 41.556 40.800 -0.034 0.000 1.095 191 D HN 0.163 nan 8.370 nan 0.000 0.539 192 S N -0.239 115.446 115.700 -0.025 0.000 2.575 192 S HA 0.126 4.596 4.470 0.001 0.000 0.295 192 S C -0.411 174.172 174.600 -0.028 0.000 1.267 192 S CA -0.465 57.720 58.200 -0.024 0.000 1.074 192 S CB -0.170 63.017 63.200 -0.022 0.000 0.829 192 S HN 0.179 nan 8.310 nan 0.000 0.497 193 V N 6.143 126.042 119.914 -0.024 0.000 2.483 193 V HA 0.594 4.714 4.120 0.001 0.000 0.295 193 V C -0.025 176.055 176.094 -0.024 0.000 1.035 193 V CA -0.583 61.703 62.300 -0.023 0.000 0.896 193 V CB 1.703 33.518 31.823 -0.012 0.000 0.986 193 V HN 1.046 nan 8.190 nan 0.000 0.447 194 D N 3.609 123.987 120.400 -0.036 0.000 3.057 194 D HA 0.500 5.140 4.640 0.001 0.000 0.328 194 D C 0.971 177.201 176.300 -0.117 0.000 1.317 194 D CA 0.081 54.040 54.000 -0.068 0.000 0.973 194 D CB 1.052 41.811 40.800 -0.068 0.000 1.424 194 D HN 0.469 nan 8.370 nan 0.000 0.569 195 A N -0.396 122.280 122.820 -0.239 0.000 1.940 195 A HA -0.160 4.160 4.320 0.001 0.000 0.219 195 A C 2.103 179.607 177.584 -0.134 0.000 1.176 195 A CA 1.974 53.739 52.037 -0.454 0.000 0.631 195 A CB -0.806 17.825 19.000 -0.616 0.000 0.814 195 A HN 0.426 nan 8.150 nan 0.000 0.446 196 R N 0.286 120.755 120.500 -0.051 0.000 2.096 196 R HA -0.078 4.262 4.340 0.001 0.000 0.235 196 R C 2.527 178.875 176.300 0.079 0.000 1.127 196 R CA 1.682 57.803 56.100 0.036 0.000 0.968 196 R CB -0.477 29.838 30.300 0.026 0.000 0.861 196 R HN 0.586 nan 8.270 nan 0.000 0.440 197 S N 0.900 116.623 115.700 0.039 0.000 2.353 197 S HA -0.169 4.301 4.470 0.001 0.000 0.222 197 S C 1.355 176.031 174.600 0.126 0.000 1.035 197 S CA 1.579 59.817 58.200 0.064 0.000 1.025 197 S CB -0.442 62.767 63.200 0.015 0.000 0.902 197 S HN 0.296 nan 8.310 nan 0.000 0.440 198 D N 1.221 121.685 120.400 0.106 0.000 2.133 198 D HA -0.098 4.542 4.640 0.001 0.000 0.192 198 D C 2.082 178.465 176.300 0.139 0.000 1.001 198 D CA 0.894 54.972 54.000 0.131 0.000 0.844 198 D CB -0.722 40.224 40.800 0.244 0.000 0.944 198 D HN 0.185 nan 8.370 nan 0.000 0.447 199 V N 0.399 120.413 119.914 0.167 0.000 2.282 199 V HA -0.301 3.820 4.120 0.001 0.000 0.249 199 V C 2.208 178.408 176.094 0.178 0.000 1.057 199 V CA 1.778 64.180 62.300 0.171 0.000 1.032 199 V CB -0.676 31.267 31.823 0.200 0.000 0.645 199 V HN 0.242 nan 8.190 nan 0.000 0.447 200 Y N 0.894 121.248 120.300 0.090 0.000 2.128 200 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 200 Y C 2.763 178.718 175.900 0.093 0.000 1.154 200 Y CA 2.110 60.266 58.100 0.094 0.000 1.149 200 Y CB -0.199 38.302 38.460 0.068 0.000 0.976 200 Y HN 0.214 nan 8.280 nan 0.000 0.505 201 S N 0.231 116.093 115.700 0.270 0.000 2.368 201 S HA -0.175 4.295 4.470 0.001 0.000 0.224 201 S C 1.846 176.486 174.600 0.066 0.000 1.029 201 S CA 1.309 59.621 58.200 0.187 0.000 0.988 201 S CB -0.648 62.638 63.200 0.143 0.000 0.838 201 S HN 0.468 nan 8.310 nan 0.000 0.462 202 L N 2.127 123.364 121.223 0.023 0.000 2.083 202 L HA 0.041 4.382 4.340 0.001 0.000 0.209 202 L C 2.227 179.097 176.870 -0.001 0.000 1.083 202 L CA 1.803 56.632 54.840 -0.018 0.000 0.752 202 L CB -1.257 40.786 42.059 -0.026 0.000 0.899 202 L HN 0.303 nan 8.230 nan 0.000 0.433 203 G N -0.980 107.815 108.800 -0.009 0.000 2.469 203 G HA2 -0.328 3.632 3.960 0.001 0.000 0.219 203 G HA3 -0.328 3.632 3.960 0.001 0.000 0.219 203 G C 1.578 176.473 174.900 -0.008 0.000 1.150 203 G CA 1.187 46.270 45.100 -0.028 0.000 0.763 203 G HN 0.551 nan 8.290 nan 0.000 0.561 204 C N -0.161 119.121 119.300 -0.030 0.000 2.425 204 C HA 0.017 4.477 4.460 0.001 0.000 0.277 204 C C 3.083 178.191 174.990 0.196 0.000 1.280 204 C CA 0.696 59.753 59.018 0.065 0.000 1.744 204 C CB -0.938 26.912 27.740 0.183 0.000 1.989 204 C HN 0.304 nan 8.230 nan 0.000 0.491 205 V N 0.991 121.002 119.914 0.162 0.000 2.358 205 V HA -0.182 3.938 4.120 0.001 0.000 0.246 205 V C 2.383 178.525 176.094 0.080 0.000 1.047 205 V CA 1.856 64.217 62.300 0.103 0.000 1.035 205 V CB -0.817 30.982 31.823 -0.041 0.000 0.658 205 V HN 0.503 nan 8.190 nan 0.000 0.452 206 L N -0.262 120.996 121.223 0.057 0.000 2.046 206 L HA -0.208 4.133 4.340 0.001 0.000 0.208 206 L C 2.287 179.191 176.870 0.057 0.000 1.077 206 L CA 2.098 56.957 54.840 0.032 0.000 0.747 206 L CB -0.970 41.100 42.059 0.019 0.000 0.896 206 L HN 0.444 nan 8.230 nan 0.000 0.432 207 Y N 0.134 120.412 120.300 -0.036 0.000 2.224 207 Y HA -0.274 4.277 4.550 0.001 0.000 0.289 207 Y C 2.650 178.524 175.900 -0.044 0.000 1.146 207 Y CA 1.996 60.063 58.100 -0.055 0.000 1.182 207 Y CB 0.104 38.511 38.460 -0.089 0.000 0.983 207 Y HN 0.497 nan 8.280 nan 0.000 0.524 208 E N -0.326 120.019 120.200 0.242 0.000 2.112 208 E HA -0.156 4.194 4.350 0.001 0.000 0.190 208 E C 2.071 178.707 176.600 0.060 0.000 0.979 208 E CA 1.490 57.996 56.400 0.176 0.000 0.814 208 E CB -0.117 29.708 29.700 0.209 0.000 0.762 208 E HN 0.422 nan 8.360 nan 0.000 0.460 209 V N -0.746 119.182 119.914 0.023 0.000 2.667 209 V HA -0.112 4.009 4.120 0.001 0.000 0.252 209 V C 2.164 178.200 176.094 -0.098 0.000 1.065 209 V CA 1.046 63.328 62.300 -0.030 0.000 1.083 209 V CB -0.508 31.297 31.823 -0.030 0.000 0.692 209 V HN 0.214 nan 8.190 nan 0.000 0.468 210 L N 1.263 122.413 121.223 -0.121 0.000 2.131 210 L HA -0.020 4.320 4.340 0.001 0.000 0.206 210 L C 2.727 179.405 176.870 -0.320 0.000 1.087 210 L CA 1.973 56.689 54.840 -0.207 0.000 0.767 210 L CB -0.451 41.487 42.059 -0.202 0.000 0.917 210 L HN 0.649 nan 8.230 nan 0.000 0.441 211 T N -5.512 108.903 114.554 -0.231 0.000 2.971 211 T HA 0.286 4.637 4.350 0.001 0.000 0.252 211 T C 1.376 176.046 174.700 -0.050 0.000 1.022 211 T CA 0.592 62.587 62.100 -0.176 0.000 0.980 211 T CB 1.143 69.924 68.868 -0.145 0.000 1.044 211 T HN 0.370 nan 8.240 nan 0.000 0.501 212 G N 0.812 109.597 108.800 -0.026 0.000 2.213 212 G HA2 -0.143 3.817 3.960 0.001 0.000 0.236 212 G HA3 -0.143 3.817 3.960 0.001 0.000 0.236 212 G C -0.233 174.714 174.900 0.078 0.000 0.991 212 G CA 0.117 45.236 45.100 0.032 0.000 0.629 212 G HN 0.646 nan 8.290 nan 0.000 0.517 213 E N 0.647 120.912 120.200 0.107 0.000 2.340 213 E HA 0.442 4.793 4.350 0.001 0.000 0.273 213 E C -2.755 173.925 176.600 0.133 0.000 0.891 213 E CA -1.649 54.813 56.400 0.104 0.000 0.757 213 E CB 3.135 32.883 29.700 0.080 0.000 1.231 213 E HN 0.164 nan 8.360 nan 0.000 0.439 214 P HA 0.163 nan 4.420 nan 0.000 0.274 214 P C -2.148 174.899 177.300 -0.421 0.000 1.256 214 P CA -1.173 61.857 63.100 -0.116 0.000 0.795 214 P CB 0.357 31.920 31.700 -0.228 0.000 1.038 215 P HA -0.013 nan 4.420 nan 0.000 0.218 215 P C -0.240 176.266 177.300 -1.323 0.000 1.149 215 P CA 1.552 63.700 63.100 -1.586 0.000 0.817 215 P CB -0.054 30.610 31.700 -1.727 0.000 0.785 216 F N -1.063 118.660 119.950 -0.380 0.000 2.540 216 F HA 0.468 4.996 4.527 0.001 0.000 0.317 216 F C 0.516 176.199 175.800 -0.195 0.000 1.104 216 F CA -0.719 57.105 58.000 -0.293 0.000 0.913 216 F CB 1.799 40.546 39.000 -0.422 0.000 1.170 216 F HN -0.344 nan 8.300 nan 0.000 0.450 217 T N -0.625 113.958 114.554 0.048 0.000 2.883 217 T HA 0.988 5.339 4.350 0.001 0.000 0.296 217 T C -0.453 174.270 174.700 0.039 0.000 1.117 217 T CA -0.922 61.191 62.100 0.022 0.000 1.006 217 T CB 2.095 70.966 68.868 0.005 0.000 1.191 217 T HN 1.123 nan 8.240 nan 0.000 0.508 218 G N -0.246 108.572 108.800 0.030 0.000 2.349 218 G HA2 0.474 4.435 3.960 0.001 0.000 0.294 218 G HA3 0.474 4.435 3.960 0.001 0.000 0.294 218 G C -1.333 173.583 174.900 0.027 0.000 1.380 218 G CA -0.690 44.429 45.100 0.031 0.000 0.811 218 G HN 0.539 nan 8.290 nan 0.000 0.519 219 D N 0.006 120.421 120.400 0.025 0.000 2.363 219 D HA 0.282 4.923 4.640 0.001 0.000 0.214 219 D C 0.836 177.148 176.300 0.020 0.000 1.093 219 D CA 0.761 54.774 54.000 0.022 0.000 0.837 219 D CB 0.719 41.531 40.800 0.019 0.000 0.948 219 D HN 0.607 nan 8.370 nan 0.000 0.507 220 S N -1.228 114.485 115.700 0.022 0.000 2.540 220 S HA 0.485 4.956 4.470 0.001 0.000 0.275 220 S C -2.471 172.145 174.600 0.027 0.000 1.123 220 S CA -1.141 57.071 58.200 0.021 0.000 0.907 220 S CB 2.885 66.092 63.200 0.012 0.000 1.081 220 S HN -0.347 nan 8.310 nan 0.000 0.476 221 P HA -0.049 nan 4.420 nan 0.000 0.216 221 P C 1.618 178.942 177.300 0.040 0.000 1.153 221 P CA 0.565 63.688 63.100 0.038 0.000 0.848 221 P CB 0.023 31.746 31.700 0.037 0.000 0.787 222 V N -0.122 119.807 119.914 0.025 0.000 2.324 222 V HA -0.285 3.835 4.120 0.001 0.000 0.250 222 V C 2.607 178.720 176.094 0.033 0.000 1.060 222 V CA 2.577 64.887 62.300 0.016 0.000 1.042 222 V CB -1.287 30.529 31.823 -0.013 0.000 0.650 222 V HN 0.248 nan 8.190 nan 0.000 0.450 223 S N -1.200 114.520 115.700 0.033 0.000 2.406 223 S HA -0.117 4.354 4.470 0.001 0.000 0.228 223 S C 1.894 176.536 174.600 0.070 0.000 1.020 223 S CA 1.534 59.771 58.200 0.062 0.000 0.965 223 S CB -0.020 63.205 63.200 0.042 0.000 0.798 223 S HN 0.349 nan 8.310 nan 0.000 0.488 224 V N 2.104 122.047 119.914 0.047 0.000 2.358 224 V HA -0.074 4.047 4.120 0.001 0.000 0.246 224 V C 2.881 179.009 176.094 0.057 0.000 1.047 224 V CA 1.613 63.928 62.300 0.026 0.000 1.035 224 V CB -1.279 30.582 31.823 0.064 0.000 0.658 224 V HN 0.599 nan 8.190 nan 0.000 0.452 225 A N -0.833 122.056 122.820 0.115 0.000 1.908 225 A HA -0.289 4.032 4.320 0.001 0.000 0.218 225 A C 2.180 179.830 177.584 0.110 0.000 1.181 225 A CA 2.137 54.257 52.037 0.138 0.000 0.627 225 A CB -0.778 18.271 19.000 0.081 0.000 0.818 225 A HN 0.595 nan 8.150 nan 0.000 0.445 226 Y N 0.645 120.901 120.300 -0.074 0.000 2.145 226 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 226 Y C 2.517 178.289 175.900 -0.214 0.000 1.145 226 Y CA 2.009 60.042 58.100 -0.111 0.000 1.148 226 Y CB -0.736 37.671 38.460 -0.090 0.000 0.981 226 Y HN 0.488 nan 8.280 nan 0.000 0.507 227 Q N -1.284 118.304 119.800 -0.353 0.000 2.096 227 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 227 Q C 2.139 177.502 176.000 -1.061 0.000 0.982 227 Q CA 1.602 56.937 55.803 -0.779 0.000 0.850 227 Q CB -0.360 27.848 28.738 -0.883 0.000 0.901 227 Q HN 0.600 nan 8.270 nan 0.000 0.422 228 H N -0.467 118.160 119.070 -0.739 0.000 2.352 228 H HA -0.120 4.436 4.556 0.001 0.000 0.299 228 H C 2.228 177.375 175.328 -0.301 0.000 1.097 228 H CA 1.534 57.320 56.048 -0.436 0.000 1.311 228 H CB -0.093 29.573 29.762 -0.160 0.000 1.377 228 H HN 0.102 nan 8.280 nan 0.000 0.504 229 V N 0.943 120.768 119.914 -0.148 0.000 2.270 229 V HA -0.184 3.936 4.120 0.001 0.000 0.245 229 V C 2.435 178.404 176.094 -0.208 0.000 1.043 229 V CA 1.744 63.961 62.300 -0.138 0.000 1.014 229 V CB -0.124 31.664 31.823 -0.058 0.000 0.645 229 V HN 0.354 nan 8.190 nan 0.000 0.447 230 R N -0.392 119.881 120.500 -0.378 0.000 2.254 230 R HA 0.214 4.555 4.340 0.001 0.000 0.193 230 R C 0.943 177.066 176.300 -0.294 0.000 0.929 230 R CA 0.008 55.885 56.100 -0.370 0.000 1.038 230 R CB 0.497 30.438 30.300 -0.599 0.000 1.009 230 R HN 0.612 nan 8.270 nan 0.000 0.512 231 E N 1.666 121.654 120.200 -0.353 0.000 2.191 231 E HA 0.124 4.475 4.350 0.001 0.000 0.274 231 E C -1.127 175.461 176.600 -0.020 0.000 0.948 231 E CA -0.691 55.581 56.400 -0.214 0.000 0.802 231 E CB 1.282 30.828 29.700 -0.256 0.000 1.137 231 E HN -0.169 nan 8.360 nan 0.000 0.397 232 D N 4.813 125.256 120.400 0.071 0.000 2.389 232 D HA 0.194 4.834 4.640 0.001 0.000 0.247 232 D C -2.113 174.330 176.300 0.237 0.000 1.128 232 D CA -1.241 52.846 54.000 0.145 0.000 0.884 232 D CB 1.097 41.943 40.800 0.077 0.000 1.194 232 D HN 0.316 nan 8.370 nan 0.000 0.441 233 P HA 0.262 nan 4.420 nan 0.000 0.285 233 P C -0.050 177.262 177.300 0.019 0.000 1.259 233 P CA -0.435 62.643 63.100 -0.036 0.000 0.794 233 P CB 0.770 32.356 31.700 -0.189 0.000 0.940 234 I N 5.099 125.672 120.570 0.004 0.000 2.533 234 I HA 0.083 4.254 4.170 0.001 0.000 0.284 234 I C -1.592 174.601 176.117 0.127 0.000 1.109 234 I CA -1.900 59.438 61.300 0.064 0.000 1.412 234 I CB -0.069 37.964 38.000 0.055 0.000 1.396 234 I HN 0.183 nan 8.210 nan 0.000 0.543 235 P HA -0.043 nan 4.420 nan 0.000 0.261 235 P C -2.152 175.119 177.300 -0.048 0.000 1.173 235 P CA -0.865 62.255 63.100 0.033 0.000 0.760 235 P CB -0.056 31.651 31.700 0.010 0.000 0.783 236 P HA -0.232 nan 4.420 nan 0.000 0.218 236 P C 1.630 178.818 177.300 -0.187 0.000 1.154 236 P CA 2.141 64.981 63.100 -0.433 0.000 0.872 236 P CB -0.408 31.004 31.700 -0.480 0.000 0.790 237 S N -1.390 114.246 115.700 -0.106 0.000 2.547 237 S HA 0.033 4.504 4.470 0.001 0.000 0.235 237 S C 1.803 176.382 174.600 -0.034 0.000 0.980 237 S CA 0.844 59.014 58.200 -0.051 0.000 0.941 237 S CB -0.996 62.181 63.200 -0.037 0.000 0.763 237 S HN 0.137 nan 8.310 nan 0.000 0.532 238 A N 1.197 123.997 122.820 -0.033 0.000 2.238 238 A HA 0.309 4.630 4.320 0.001 0.000 0.210 238 A C 2.167 179.744 177.584 -0.011 0.000 1.179 238 A CA -0.172 51.856 52.037 -0.016 0.000 0.827 238 A CB -0.007 18.992 19.000 -0.002 0.000 0.856 238 A HN 0.378 nan 8.150 nan 0.000 0.488 239 R N -1.330 119.162 120.500 -0.013 0.000 2.287 239 R HA 0.216 4.557 4.340 0.001 0.000 0.197 239 R C -0.090 176.235 176.300 0.041 0.000 0.900 239 R CA 0.311 56.419 56.100 0.013 0.000 1.052 239 R CB 0.179 30.496 30.300 0.028 0.000 1.117 239 R HN 0.571 nan 8.270 nan 0.000 0.568 240 H N 0.656 119.679 119.070 -0.079 0.000 2.996 240 H HA 0.314 4.871 4.556 0.001 0.000 0.368 240 H C -0.853 174.436 175.328 -0.065 0.000 1.185 240 H CA -0.409 55.598 56.048 -0.068 0.000 1.160 240 H CB 2.156 31.869 29.762 -0.080 0.000 1.820 240 H HN -0.083 nan 8.280 nan 0.000 0.547 241 E N 0.240 120.352 120.200 -0.147 0.000 2.369 241 E HA 0.359 4.710 4.350 0.001 0.000 0.255 241 E C 0.564 177.229 176.600 0.109 0.000 1.172 241 E CA 0.284 56.664 56.400 -0.033 0.000 0.932 241 E CB 0.654 30.285 29.700 -0.116 0.000 1.040 241 E HN 0.848 nan 8.360 nan 0.000 0.454 242 G N 0.500 109.323 108.800 0.039 0.000 2.143 242 G HA2 -0.254 3.706 3.960 0.001 0.000 0.249 242 G HA3 -0.254 3.706 3.960 0.001 0.000 0.249 242 G C -0.222 174.687 174.900 0.016 0.000 0.981 242 G CA -0.115 45.006 45.100 0.034 0.000 0.665 242 G HN 0.238 nan 8.290 nan 0.000 0.528 243 L N 1.578 122.806 121.223 0.007 0.000 2.341 243 L HA 0.650 4.991 4.340 0.001 0.000 0.278 243 L C 0.878 177.735 176.870 -0.021 0.000 1.005 243 L CA -0.540 54.290 54.840 -0.018 0.000 0.818 243 L CB 2.049 44.087 42.059 -0.035 0.000 1.259 243 L HN 0.336 nan 8.230 nan 0.000 0.418 244 S N 1.365 117.052 115.700 -0.022 0.000 2.652 244 S HA 0.474 4.944 4.470 0.001 0.000 0.270 244 S C 1.081 175.673 174.600 -0.014 0.000 1.243 244 S CA -0.109 58.081 58.200 -0.016 0.000 0.999 244 S CB 1.812 65.003 63.200 -0.014 0.000 0.973 244 S HN 0.699 nan 8.310 nan 0.000 0.544 245 A N 0.965 123.780 122.820 -0.008 0.000 1.972 245 A HA -0.088 4.232 4.320 0.001 0.000 0.219 245 A C 1.638 179.224 177.584 0.004 0.000 1.169 245 A CA 1.745 53.780 52.037 -0.004 0.000 0.635 245 A CB -1.056 17.944 19.000 -0.001 0.000 0.810 245 A HN 0.858 nan 8.150 nan 0.000 0.446 246 D N -0.536 119.867 120.400 0.006 0.000 2.144 246 D HA -0.114 4.526 4.640 0.001 0.000 0.199 246 D C 1.772 178.085 176.300 0.021 0.000 0.984 246 D CA 1.019 55.029 54.000 0.017 0.000 0.834 246 D CB -0.362 40.448 40.800 0.017 0.000 0.955 246 D HN 0.348 nan 8.370 nan 0.000 0.465 247 L N 1.067 122.294 121.223 0.007 0.000 2.046 247 L HA -0.133 4.207 4.340 0.001 0.000 0.208 247 L C 1.377 178.249 176.870 0.003 0.000 1.077 247 L CA 1.777 56.619 54.840 0.002 0.000 0.747 247 L CB -0.568 41.479 42.059 -0.020 0.000 0.896 247 L HN -0.155 nan 8.230 nan 0.000 0.432 248 D N -0.055 120.339 120.400 -0.009 0.000 2.116 248 D HA -0.216 4.424 4.640 0.001 0.000 0.193 248 D C 2.201 178.516 176.300 0.025 0.000 0.998 248 D CA 1.683 55.679 54.000 -0.007 0.000 0.836 248 D CB -0.245 40.549 40.800 -0.010 0.000 0.951 248 D HN 0.486 nan 8.370 nan 0.000 0.449 249 A N 0.355 123.194 122.820 0.032 0.000 1.940 249 A HA -0.149 4.172 4.320 0.001 0.000 0.219 249 A C 2.536 180.168 177.584 0.081 0.000 1.176 249 A CA 1.376 53.440 52.037 0.045 0.000 0.631 249 A CB -0.631 18.393 19.000 0.040 0.000 0.814 249 A HN 0.176 nan 8.150 nan 0.000 0.446 250 V N -0.537 119.443 119.914 0.109 0.000 2.379 250 V HA -0.179 3.942 4.120 0.001 0.000 0.245 250 V C 2.555 178.773 176.094 0.205 0.000 1.044 250 V CA 1.782 64.205 62.300 0.205 0.000 1.036 250 V CB -0.620 31.290 31.823 0.146 0.000 0.664 250 V HN 0.371 nan 8.190 nan 0.000 0.453 251 V N -0.064 119.917 119.914 0.112 0.000 2.343 251 V HA -0.230 3.890 4.120 0.001 0.000 0.247 251 V C 2.267 178.427 176.094 0.110 0.000 1.051 251 V CA 1.830 64.191 62.300 0.103 0.000 1.036 251 V CB -0.563 31.296 31.823 0.060 0.000 0.654 251 V HN 0.437 nan 8.190 nan 0.000 0.451 252 L N -0.220 121.057 121.223 0.090 0.000 2.217 252 L HA -0.131 4.210 4.340 0.001 0.000 0.211 252 L C 2.520 179.421 176.870 0.052 0.000 1.107 252 L CA 1.462 56.346 54.840 0.074 0.000 0.783 252 L CB -0.512 41.583 42.059 0.060 0.000 0.919 252 L HN 0.339 nan 8.230 nan 0.000 0.442 253 K N 0.860 121.279 120.400 0.032 0.000 2.025 253 K HA -0.157 4.163 4.320 0.001 0.000 0.207 253 K C 2.193 178.775 176.600 -0.028 0.000 1.049 253 K CA 1.371 57.608 56.287 -0.084 0.000 0.933 253 K CB -0.141 32.171 32.500 -0.313 0.000 0.714 253 K HN 0.189 nan 8.250 nan 0.000 0.438 254 A N 1.096 124.007 122.820 0.152 0.000 1.948 254 A HA -0.129 4.192 4.320 0.001 0.000 0.220 254 A C 1.917 179.559 177.584 0.096 0.000 1.177 254 A CA 1.399 53.569 52.037 0.222 0.000 0.636 254 A CB -0.587 18.557 19.000 0.241 0.000 0.815 254 A HN 0.388 nan 8.150 nan 0.000 0.449 255 L N -0.230 121.010 121.223 0.028 0.000 2.627 255 L HA 0.184 4.524 4.340 0.001 0.000 0.232 255 L C 1.203 178.214 176.870 0.235 0.000 1.150 255 L CA -0.274 54.534 54.840 -0.053 0.000 0.917 255 L CB -0.518 41.490 42.059 -0.085 0.000 1.104 255 L HN 0.403 nan 8.230 nan 0.000 0.445 256 A N 0.101 123.040 122.820 0.198 0.000 2.498 256 A HA 0.084 4.404 4.320 0.001 0.000 0.239 256 A C 1.229 178.939 177.584 0.210 0.000 1.068 256 A CA -0.201 51.934 52.037 0.164 0.000 0.766 256 A CB 0.432 19.473 19.000 0.069 0.000 1.003 256 A HN 0.098 nan 8.150 nan 0.000 0.497 257 K N 1.252 121.733 120.400 0.136 0.000 2.032 257 K HA -0.138 4.183 4.320 0.001 0.000 0.209 257 K C 0.586 177.196 176.600 0.018 0.000 1.048 257 K CA 1.470 57.798 56.287 0.068 0.000 0.927 257 K CB -0.501 32.017 32.500 0.030 0.000 0.712 257 K HN 0.780 nan 8.250 nan 0.000 0.441 258 N N 1.545 120.258 118.700 0.021 0.000 2.439 258 N HA 0.083 4.823 4.740 0.001 0.000 0.249 258 N C -2.080 173.437 175.510 0.012 0.000 1.003 258 N CA -2.059 50.993 53.050 0.003 0.000 0.942 258 N CB 1.361 39.847 38.487 -0.002 0.000 1.115 258 N HN -0.223 nan 8.380 nan 0.000 0.505 259 P HA -0.205 nan 4.420 nan 0.000 0.218 259 P C 0.481 177.788 177.300 0.013 0.000 1.150 259 P CA 1.287 64.398 63.100 0.018 0.000 0.841 259 P CB 0.350 32.050 31.700 -0.001 0.000 0.784 260 E N -0.767 119.434 120.200 0.002 0.000 2.333 260 E HA -0.119 4.232 4.350 0.001 0.000 0.198 260 E C 1.211 177.804 176.600 -0.011 0.000 1.007 260 E CA 0.790 57.188 56.400 -0.003 0.000 0.845 260 E CB -0.718 28.978 29.700 -0.006 0.000 0.766 260 E HN 0.544 nan 8.360 nan 0.000 0.507 261 N N -0.210 118.483 118.700 -0.013 0.000 2.282 261 N HA 0.056 4.796 4.740 0.001 0.000 0.185 261 N C 0.459 175.926 175.510 -0.072 0.000 1.099 261 N CA -0.257 52.771 53.050 -0.036 0.000 0.878 261 N CB 0.628 39.102 38.487 -0.022 0.000 0.993 261 N HN -0.060 nan 8.380 nan 0.000 0.481 262 R N 0.238 120.717 120.500 -0.034 0.000 2.668 262 R HA 0.152 4.493 4.340 0.001 0.000 0.268 262 R C -0.505 175.723 176.300 -0.120 0.000 1.232 262 R CA -0.463 55.603 56.100 -0.057 0.000 1.166 262 R CB 0.195 30.549 30.300 0.089 0.000 1.179 262 R HN 0.084 nan 8.270 nan 0.000 0.606 263 Y N 1.584 121.917 120.300 0.055 0.000 2.620 263 Y HA -0.102 4.449 4.550 0.001 0.000 0.330 263 Y C 1.583 177.511 175.900 0.047 0.000 1.186 263 Y CA 0.265 58.394 58.100 0.048 0.000 1.467 263 Y CB 0.370 38.860 38.460 0.050 0.000 1.262 263 Y HN 0.373 nan 8.280 nan 0.000 0.550 264 Q N 1.279 121.182 119.800 0.171 0.000 2.311 264 Q HA -0.014 4.326 4.340 0.001 0.000 0.203 264 Q C 0.581 176.646 176.000 0.108 0.000 0.954 264 Q CA 1.008 56.873 55.803 0.104 0.000 0.885 264 Q CB -0.002 28.776 28.738 0.067 0.000 0.963 264 Q HN 0.818 nan 8.270 nan 0.000 0.471 265 T N -5.180 109.462 114.554 0.148 0.000 2.896 265 T HA 0.672 5.022 4.350 0.001 0.000 0.297 265 T C 0.735 175.523 174.700 0.147 0.000 1.108 265 T CA -0.263 61.923 62.100 0.143 0.000 1.004 265 T CB 1.719 70.655 68.868 0.115 0.000 1.159 265 T HN -0.077 nan 8.240 nan 0.000 0.499 266 A N 0.943 123.865 122.820 0.170 0.000 1.972 266 A HA 0.298 4.619 4.320 0.001 0.000 0.219 266 A C 2.475 180.061 177.584 0.003 0.000 1.169 266 A CA 1.750 53.835 52.037 0.079 0.000 0.635 266 A CB -1.363 17.676 19.000 0.064 0.000 0.810 266 A HN 1.348 nan 8.150 nan 0.000 0.446 267 A N -0.326 122.513 122.820 0.031 0.000 1.969 267 A HA -0.123 4.198 4.320 0.001 0.000 0.218 267 A C 1.913 179.488 177.584 -0.016 0.000 1.169 267 A CA 1.477 53.518 52.037 0.006 0.000 0.635 267 A CB -0.377 18.641 19.000 0.030 0.000 0.810 267 A HN 0.634 nan 8.150 nan 0.000 0.445 268 E N -0.991 119.215 120.200 0.010 0.000 2.047 268 E HA -0.170 4.180 4.350 0.001 0.000 0.191 268 E C 2.038 178.524 176.600 -0.190 0.000 0.987 268 E CA 1.259 57.676 56.400 0.028 0.000 0.799 268 E CB -0.233 29.576 29.700 0.182 0.000 0.752 268 E HN 0.722 nan 8.360 nan 0.000 0.449 269 M N 0.796 120.135 119.600 -0.435 0.000 2.159 269 M HA -0.197 4.283 4.480 0.001 0.000 0.263 269 M C 2.367 178.391 176.300 -0.460 0.000 1.063 269 M CA 1.409 56.135 55.300 -0.956 0.000 1.110 269 M CB 0.057 32.268 32.600 -0.649 0.000 1.374 269 M HN -0.109 nan 8.290 nan 0.000 0.411 270 R N -0.023 120.336 120.500 -0.234 0.000 2.092 270 R HA -0.101 4.240 4.340 0.001 0.000 0.231 270 R C 2.035 178.266 176.300 -0.115 0.000 1.119 270 R CA 1.422 57.436 56.100 -0.143 0.000 0.970 270 R CB -0.317 29.932 30.300 -0.085 0.000 0.864 270 R HN 0.508 nan 8.270 nan 0.000 0.440 271 A N 0.811 123.572 122.820 -0.099 0.000 1.902 271 A HA -0.176 4.144 4.320 0.001 0.000 0.217 271 A C 1.607 179.169 177.584 -0.037 0.000 1.181 271 A CA 1.872 53.881 52.037 -0.046 0.000 0.623 271 A CB -0.411 18.584 19.000 -0.010 0.000 0.818 271 A HN 0.316 nan 8.150 nan 0.000 0.443 272 D N -0.559 119.797 120.400 -0.072 0.000 2.277 272 D HA 0.026 4.666 4.640 0.001 0.000 0.208 272 D C 1.823 178.110 176.300 -0.023 0.000 0.962 272 D CA 0.498 54.491 54.000 -0.011 0.000 0.865 272 D CB -0.073 40.770 40.800 0.072 0.000 0.939 272 D HN 0.439 nan 8.370 nan 0.000 0.510 273 L N -0.365 120.812 121.223 -0.076 0.000 2.179 273 L HA -0.065 4.276 4.340 0.001 0.000 0.208 273 L C 2.266 179.138 176.870 0.003 0.000 1.096 273 L CA 0.359 55.176 54.840 -0.038 0.000 0.779 273 L CB -0.042 41.975 42.059 -0.070 0.000 0.922 273 L HN -0.055 nan 8.230 nan 0.000 0.443 274 V N -0.205 119.695 119.914 -0.024 0.000 2.427 274 V HA -0.230 3.891 4.120 0.001 0.000 0.248 274 V C 2.590 178.714 176.094 0.051 0.000 1.051 274 V CA 1.568 63.858 62.300 -0.017 0.000 1.048 274 V CB -0.566 31.227 31.823 -0.049 0.000 0.666 274 V HN 0.399 nan 8.190 nan 0.000 0.456 275 R N -0.399 120.124 120.500 0.039 0.000 2.066 275 R HA -0.107 4.233 4.340 0.001 0.000 0.232 275 R C 2.276 178.612 176.300 0.060 0.000 1.131 275 R CA 1.416 57.545 56.100 0.048 0.000 0.955 275 R CB -0.555 29.769 30.300 0.040 0.000 0.851 275 R HN 0.394 nan 8.270 nan 0.000 0.432 276 V N 0.193 120.142 119.914 0.059 0.000 2.343 276 V HA -0.276 3.845 4.120 0.001 0.000 0.247 276 V C 2.168 178.300 176.094 0.063 0.000 1.051 276 V CA 2.194 64.524 62.300 0.050 0.000 1.036 276 V CB -0.666 31.182 31.823 0.040 0.000 0.654 276 V HN 0.433 nan 8.190 nan 0.000 0.451 277 H N 0.316 119.379 119.070 -0.012 0.000 2.456 277 H HA -0.105 4.451 4.556 0.001 0.000 0.296 277 H C 1.955 177.277 175.328 -0.010 0.000 1.079 277 H CA 1.693 57.732 56.048 -0.014 0.000 1.322 277 H CB 0.146 29.897 29.762 -0.018 0.000 1.388 277 H HN 0.346 nan 8.280 nan 0.000 0.538 278 N N -0.543 118.239 118.700 0.137 0.000 2.280 278 N HA 0.078 4.818 4.740 0.001 0.000 0.192 278 N C 0.900 176.422 175.510 0.020 0.000 1.109 278 N CA 0.897 53.998 53.050 0.085 0.000 0.855 278 N CB 0.984 39.530 38.487 0.100 0.000 0.974 278 N HN 0.608 nan 8.380 nan 0.000 0.482 279 G N 0.989 109.793 108.800 0.007 0.000 2.132 279 G HA2 -0.255 3.706 3.960 0.001 0.000 0.234 279 G HA3 -0.255 3.706 3.960 0.001 0.000 0.234 279 G C -0.097 174.809 174.900 0.010 0.000 0.989 279 G CA -0.058 45.041 45.100 -0.003 0.000 0.676 279 G HN 0.341 nan 8.290 nan 0.000 0.522 280 E N 1.143 121.356 120.200 0.022 0.000 2.319 280 E HA 0.507 4.857 4.350 0.001 0.000 0.268 280 E C -1.933 174.682 176.600 0.024 0.000 1.050 280 E CA -1.693 54.721 56.400 0.023 0.000 0.878 280 E CB 1.156 30.874 29.700 0.029 0.000 1.066 280 E HN 0.158 nan 8.360 nan 0.000 0.406 281 P HA 0.081 nan 4.420 nan 0.000 0.271 281 P C -2.528 174.793 177.300 0.036 0.000 1.226 281 P CA -1.133 61.983 63.100 0.026 0.000 0.765 281 P CB 0.087 31.800 31.700 0.021 0.000 0.835 282 P HA 0.186 nan 4.420 nan 0.000 0.274 282 P C 0.554 177.894 177.300 0.067 0.000 1.237 282 P CA -0.147 62.992 63.100 0.065 0.000 0.793 282 P CB 1.101 32.849 31.700 0.079 0.000 0.977 283 E N 0.181 120.434 120.200 0.090 0.000 2.482 283 E HA 0.124 4.474 4.350 0.001 0.000 0.196 283 E C 0.475 177.108 176.600 0.055 0.000 1.047 283 E CA 0.053 56.498 56.400 0.074 0.000 0.869 283 E CB -0.340 29.417 29.700 0.095 0.000 0.836 283 E HN 0.539 nan 8.360 nan 0.000 0.520 284 A N 1.248 124.107 122.820 0.066 0.000 2.327 284 A HA 0.472 4.793 4.320 0.001 0.000 0.283 284 A C -2.267 175.322 177.584 0.009 0.000 1.127 284 A CA -1.496 50.552 52.037 0.019 0.000 0.810 284 A CB 0.097 19.127 19.000 0.050 0.000 1.066 284 A HN -0.013 nan 8.150 nan 0.000 0.492 285 P HA -0.018 nan 4.420 nan 0.000 0.264 285 P C 0.394 177.697 177.300 0.005 0.000 1.179 285 P CA 0.272 63.368 63.100 -0.006 0.000 0.763 285 P CB 0.455 32.145 31.700 -0.017 0.000 0.806 286 K N 1.443 121.847 120.400 0.007 0.000 2.009 286 K HA -0.022 4.298 4.320 0.001 0.000 0.210 286 K C 0.521 177.127 176.600 0.010 0.000 1.049 286 K CA 0.835 57.127 56.287 0.009 0.000 0.929 286 K CB -0.434 32.070 32.500 0.008 0.000 0.714 286 K HN 0.229 nan 8.250 nan 0.000 0.440 287 V N 0.000 119.919 119.914 0.008 0.000 2.409 287 V HA 0.000 4.120 4.120 0.001 0.000 0.244 287 V CA 0.000 62.306 62.300 0.011 0.000 1.235 287 V CB 0.000 31.832 31.823 0.015 0.000 1.184 287 V HN 0.000 nan 8.190 nan 0.000 0.556