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 3h7j_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTKEDMQELY FPTPKLIEWE NGVRQYSTVR GDTEVLMSYV PPHTNVEPHQ DATA SEQUENCE HKEVQIGMVV SGELMMTVGD VTRKMTALES AYIAPPHVPH GARNDTDQEV DATA SEQUENCE IAIDIKRLKA DETYTSPEDY FLDIFKTRDL LPGMEVTFFV EDWVEIMLAK DATA SEQUENCE IPGNGGEMPF HKHRNEQIGI CIGGGYDMTV EGCTVEMKFG TAYFCEPRED DATA SEQUENCE HGAINRSEKE SKSINIFFPP RYNR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.622 176.600 0.036 0.000 0.988 2 K CA 0.000 56.310 56.287 0.039 0.000 0.838 2 K CB 0.000 32.522 32.500 0.037 0.000 1.064 3 T N 0.596 115.161 114.554 0.018 0.000 2.860 3 T HA 0.242 4.591 4.350 -0.002 0.000 0.299 3 T C 1.131 175.848 174.700 0.029 0.000 1.045 3 T CA -0.525 61.588 62.100 0.020 0.000 1.071 3 T CB 1.227 70.100 68.868 0.009 0.000 0.985 3 T HN -0.120 nan 8.240 nan 0.000 0.537 4 K N 0.832 121.254 120.400 0.037 0.000 2.044 4 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 4 K C 2.126 178.750 176.600 0.039 0.000 1.049 4 K CA 1.789 58.107 56.287 0.051 0.000 0.927 4 K CB -0.582 31.944 32.500 0.043 0.000 0.713 4 K HN 0.903 nan 8.250 nan 0.000 0.443 5 E N 1.031 121.242 120.200 0.019 0.000 2.058 5 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 5 E C 1.369 177.958 176.600 -0.018 0.000 0.997 5 E CA 1.479 57.883 56.400 0.007 0.000 0.801 5 E CB 0.076 29.776 29.700 0.001 0.000 0.746 5 E HN 0.182 nan 8.360 nan 0.000 0.450 6 D N 0.137 120.518 120.400 -0.032 0.000 2.092 6 D HA -0.195 4.443 4.640 -0.002 0.000 0.193 6 D C 2.102 178.310 176.300 -0.154 0.000 0.994 6 D CA 1.401 55.357 54.000 -0.073 0.000 0.828 6 D CB -0.278 40.489 40.800 -0.056 0.000 0.963 6 D HN 0.316 nan 8.370 nan 0.000 0.450 7 M N 0.206 119.723 119.600 -0.139 0.000 2.175 7 M HA -0.147 4.331 4.480 -0.002 0.000 0.264 7 M C 2.230 178.387 176.300 -0.239 0.000 1.063 7 M CA 1.040 56.148 55.300 -0.320 0.000 1.119 7 M CB -0.240 32.393 32.600 0.055 0.000 1.377 7 M HN -0.005 nan 8.290 nan 0.000 0.415 8 Q N 1.361 121.175 119.800 0.023 0.000 2.119 8 Q HA -0.190 4.149 4.340 -0.002 0.000 0.201 8 Q C 1.331 177.393 176.000 0.103 0.000 0.972 8 Q CA 1.704 57.621 55.803 0.191 0.000 0.847 8 Q CB -0.182 28.645 28.738 0.148 0.000 0.903 8 Q HN 0.579 nan 8.270 nan 0.000 0.433 9 E N 0.173 120.364 120.200 -0.015 0.000 2.268 9 E HA -0.082 4.266 4.350 -0.002 0.000 0.195 9 E C 2.079 178.609 176.600 -0.117 0.000 0.995 9 E CA 0.649 57.022 56.400 -0.045 0.000 0.836 9 E CB 0.137 29.801 29.700 -0.060 0.000 0.763 9 E HN 0.335 nan 8.360 nan 0.000 0.491 10 L N -0.711 120.363 121.223 -0.249 0.000 2.130 10 L HA -0.072 4.266 4.340 -0.002 0.000 0.200 10 L C 1.875 178.642 176.870 -0.172 0.000 1.075 10 L CA 0.655 55.311 54.840 -0.306 0.000 0.768 10 L CB -0.079 41.663 42.059 -0.528 0.000 0.933 10 L HN 0.175 nan 8.230 nan 0.000 0.451 11 Y N -1.529 118.751 120.300 -0.033 0.000 2.420 11 Y HA 0.026 4.575 4.550 -0.002 0.000 0.292 11 Y C 0.572 176.300 175.900 -0.286 0.000 1.119 11 Y CA -0.095 57.878 58.100 -0.211 0.000 1.229 11 Y CB -0.182 38.019 38.460 -0.432 0.000 1.026 11 Y HN -0.003 nan 8.280 nan 0.000 0.554 12 F N 1.203 121.320 119.950 0.278 0.000 2.593 12 F HA 0.410 4.935 4.527 -0.002 0.000 0.336 12 F C -2.655 173.233 175.800 0.146 0.000 1.491 12 F CA -3.062 55.086 58.000 0.247 0.000 1.114 12 F CB 0.476 39.590 39.000 0.190 0.000 1.468 12 F HN -0.206 nan 8.300 nan 0.000 0.579 13 P HA 0.105 nan 4.420 nan 0.000 0.272 13 P C 0.075 177.456 177.300 0.134 0.000 1.223 13 P CA -0.045 63.121 63.100 0.110 0.000 0.784 13 P CB 0.775 32.450 31.700 -0.042 0.000 0.923 14 T N 4.186 118.792 114.554 0.086 0.000 2.853 14 T HA 0.214 4.563 4.350 -0.002 0.000 0.298 14 T C -1.749 173.009 174.700 0.097 0.000 0.978 14 T CA -0.555 61.598 62.100 0.088 0.000 1.152 14 T CB -0.624 68.279 68.868 0.058 0.000 0.914 14 T HN 0.409 nan 8.240 nan 0.000 0.539 15 P HA 0.329 nan 4.420 nan 0.000 0.274 15 P C -0.570 176.816 177.300 0.144 0.000 1.231 15 P CA -0.589 62.614 63.100 0.172 0.000 0.790 15 P CB 0.982 32.843 31.700 0.268 0.000 0.951 16 K N 1.017 121.484 120.400 0.111 0.000 2.156 16 K HA 0.464 4.783 4.320 -0.002 0.000 0.254 16 K C -0.413 176.193 176.600 0.010 0.000 0.950 16 K CA -1.023 55.299 56.287 0.059 0.000 0.849 16 K CB 1.248 33.760 32.500 0.021 0.000 1.100 16 K HN 0.311 nan 8.250 nan 0.000 0.434 17 L N 3.893 125.078 121.223 -0.063 0.000 2.292 17 L HA 0.454 4.793 4.340 -0.002 0.000 0.284 17 L C -1.121 175.655 176.870 -0.156 0.000 1.065 17 L CA 0.050 54.735 54.840 -0.259 0.000 0.806 17 L CB 0.541 42.465 42.059 -0.224 0.000 1.175 17 L HN 0.508 nan 8.230 nan 0.000 0.431 18 I N 4.624 125.108 120.570 -0.144 0.000 2.433 18 I HA 0.447 4.616 4.170 -0.002 0.000 0.292 18 I C -0.438 175.697 176.117 0.030 0.000 1.001 18 I CA -0.471 60.800 61.300 -0.049 0.000 1.119 18 I CB 1.855 39.869 38.000 0.023 0.000 1.289 18 I HN 0.650 nan 8.210 nan 0.000 0.438 19 E N 5.259 125.466 120.200 0.010 0.000 2.222 19 E HA 0.404 4.753 4.350 -0.002 0.000 0.267 19 E C -1.833 174.847 176.600 0.134 0.000 0.884 19 E CA -0.669 55.805 56.400 0.124 0.000 0.764 19 E CB 1.484 31.211 29.700 0.045 0.000 1.169 19 E HN 0.351 nan 8.360 nan 0.000 0.413 20 W N 2.058 123.358 121.300 0.000 0.000 2.509 20 W HA 0.285 4.945 4.660 -0.001 0.000 0.351 20 W C 1.394 177.920 176.519 0.012 0.000 1.107 20 W CA -0.519 56.832 57.345 0.011 0.000 1.264 20 W CB 0.748 30.222 29.460 0.023 0.000 1.312 20 W HN 0.702 nan 8.180 nan 0.000 0.608 21 E N 1.342 121.688 120.200 0.244 0.000 2.118 21 E HA -0.309 4.039 4.350 -0.002 0.000 0.195 21 E C 1.528 178.216 176.600 0.145 0.000 0.992 21 E CA 1.859 58.346 56.400 0.146 0.000 0.804 21 E CB -0.058 29.708 29.700 0.110 0.000 0.741 21 E HN 0.503 nan 8.360 nan 0.000 0.458 22 N N -0.360 118.447 118.700 0.180 0.000 2.575 22 N HA -0.017 4.722 4.740 -0.002 0.000 0.192 22 N C 1.082 176.648 175.510 0.093 0.000 1.200 22 N CA 1.160 54.278 53.050 0.113 0.000 0.897 22 N CB 0.263 38.798 38.487 0.080 0.000 0.990 22 N HN 0.318 nan 8.380 nan 0.000 0.449 23 G N -1.236 107.638 108.800 0.124 0.000 2.195 23 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.246 23 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.246 23 G C -0.152 174.806 174.900 0.095 0.000 0.984 23 G CA 0.121 45.281 45.100 0.099 0.000 0.633 23 G HN 0.337 nan 8.290 nan 0.000 0.525 24 V N 1.038 120.990 119.914 0.064 0.000 2.694 24 V HA 0.386 4.504 4.120 -0.002 0.000 0.306 24 V C 1.013 177.192 176.094 0.141 0.000 1.054 24 V CA 0.670 62.974 62.300 0.007 0.000 1.161 24 V CB 0.931 32.568 31.823 -0.311 0.000 0.916 24 V HN 0.475 nan 8.190 nan 0.000 0.490 25 R N 3.501 124.092 120.500 0.152 0.000 2.670 25 R HA 0.657 4.996 4.340 -0.002 0.000 0.289 25 R C -0.898 175.500 176.300 0.164 0.000 0.965 25 R CA -0.544 55.638 56.100 0.135 0.000 0.899 25 R CB 2.075 32.405 30.300 0.050 0.000 1.173 25 R HN 0.754 nan 8.270 nan 0.000 0.456 26 Q N 1.862 121.689 119.800 0.044 0.000 2.359 26 Q HA 0.357 4.696 4.340 -0.002 0.000 0.274 26 Q C -1.450 174.423 176.000 -0.212 0.000 1.074 26 Q CA -0.851 55.008 55.803 0.093 0.000 0.810 26 Q CB 2.779 31.641 28.738 0.207 0.000 1.342 26 Q HN 0.499 nan 8.270 nan 0.000 0.427 27 Y N 0.506 120.928 120.300 0.204 0.000 2.342 27 Y HA 0.355 4.904 4.550 -0.002 0.000 0.338 27 Y C 0.226 176.206 175.900 0.134 0.000 0.965 27 Y CA -0.414 57.779 58.100 0.154 0.000 1.159 27 Y CB 1.931 40.487 38.460 0.160 0.000 1.157 27 Y HN 0.418 nan 8.280 nan 0.000 0.486 28 S N 2.841 118.647 115.700 0.177 0.000 2.489 28 S HA 0.709 5.178 4.470 -0.002 0.000 0.291 28 S C -0.410 174.278 174.600 0.147 0.000 1.151 28 S CA -0.494 57.792 58.200 0.144 0.000 1.082 28 S CB 0.416 63.667 63.200 0.085 0.000 1.019 28 S HN 0.702 nan 8.310 nan 0.000 0.492 29 T N 1.039 115.692 114.554 0.165 0.000 2.886 29 T HA 0.728 5.076 4.350 -0.002 0.000 0.292 29 T C -1.002 173.740 174.700 0.070 0.000 1.012 29 T CA -0.702 61.492 62.100 0.156 0.000 0.982 29 T CB 1.273 70.330 68.868 0.315 0.000 1.018 29 T HN 0.417 nan 8.240 nan 0.000 0.451 30 V N 2.715 122.520 119.914 -0.180 0.000 2.638 30 V HA 0.711 4.830 4.120 -0.002 0.000 0.306 30 V C -0.264 175.403 176.094 -0.712 0.000 1.052 30 V CA -0.931 61.172 62.300 -0.329 0.000 0.885 30 V CB 1.949 33.675 31.823 -0.162 0.000 0.999 30 V HN 1.017 nan 8.190 nan 0.000 0.424 31 R N 2.987 122.890 120.500 -0.994 0.000 2.473 31 R HA 0.606 4.945 4.340 -0.002 0.000 0.303 31 R C 0.748 176.852 176.300 -0.327 0.000 1.002 31 R CA 0.605 56.287 56.100 -0.697 0.000 0.884 31 R CB 1.371 31.156 30.300 -0.858 0.000 1.173 31 R HN 1.104 nan 8.270 nan 0.000 0.464 32 G N 3.732 112.413 108.800 -0.199 0.000 2.602 32 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.310 32 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.310 32 G C 0.222 175.069 174.900 -0.090 0.000 1.183 32 G CA 0.577 45.611 45.100 -0.109 0.000 0.979 32 G HN 0.686 nan 8.290 nan 0.000 0.545 33 D N 1.747 122.110 120.400 -0.063 0.000 2.340 33 D HA 0.265 4.904 4.640 -0.002 0.000 0.220 33 D C 0.713 176.979 176.300 -0.057 0.000 1.039 33 D CA 1.282 55.248 54.000 -0.057 0.000 0.866 33 D CB 0.248 41.019 40.800 -0.049 0.000 0.913 33 D HN 0.354 nan 8.370 nan 0.000 0.523 34 T N 0.181 114.719 114.554 -0.026 0.000 2.886 34 T HA 0.353 4.702 4.350 -0.002 0.000 0.292 34 T C -0.555 174.219 174.700 0.123 0.000 1.012 34 T CA -0.756 61.375 62.100 0.052 0.000 0.982 34 T CB 2.972 71.923 68.868 0.137 0.000 1.018 34 T HN -0.109 nan 8.240 nan 0.000 0.451 35 E N 2.002 122.272 120.200 0.117 0.000 2.238 35 E HA 0.652 5.001 4.350 -0.002 0.000 0.267 35 E C -1.549 175.160 176.600 0.182 0.000 0.887 35 E CA -0.777 55.709 56.400 0.143 0.000 0.769 35 E CB 1.606 31.332 29.700 0.043 0.000 1.187 35 E HN 0.324 nan 8.360 nan 0.000 0.416 36 V N 5.220 125.280 119.914 0.244 0.000 2.448 36 V HA 0.410 4.529 4.120 -0.002 0.000 0.295 36 V C -0.434 175.738 176.094 0.130 0.000 1.025 36 V CA -0.652 61.730 62.300 0.136 0.000 0.859 36 V CB 1.421 33.287 31.823 0.072 0.000 0.988 36 V HN 0.632 nan 8.190 nan 0.000 0.431 37 L N 5.328 126.607 121.223 0.093 0.000 2.349 37 L HA 0.613 4.952 4.340 -0.002 0.000 0.278 37 L C -0.388 176.546 176.870 0.106 0.000 0.996 37 L CA -0.289 54.625 54.840 0.123 0.000 0.825 37 L CB 1.820 43.954 42.059 0.125 0.000 1.243 37 L HN 0.628 nan 8.230 nan 0.000 0.412 38 M N 3.020 122.722 119.600 0.170 0.000 2.180 38 M HA 0.455 4.934 4.480 -0.002 0.000 0.350 38 M C -0.929 175.524 176.300 0.256 0.000 1.125 38 M CA 0.089 55.483 55.300 0.156 0.000 1.031 38 M CB 1.212 33.916 32.600 0.173 0.000 1.623 38 M HN 0.506 nan 8.290 nan 0.000 0.451 39 S N 3.966 119.733 115.700 0.111 0.000 2.500 39 S HA 0.544 5.013 4.470 -0.002 0.000 0.301 39 S C -1.605 173.012 174.600 0.028 0.000 1.092 39 S CA -0.443 57.842 58.200 0.142 0.000 1.030 39 S CB 1.081 64.303 63.200 0.037 0.000 1.031 39 S HN 0.635 nan 8.310 nan 0.000 0.483 40 Y N 1.242 121.607 120.300 0.108 0.000 2.342 40 Y HA 0.507 5.056 4.550 -0.002 0.000 0.338 40 Y C -0.242 175.677 175.900 0.031 0.000 0.965 40 Y CA -0.800 57.357 58.100 0.094 0.000 1.159 40 Y CB 1.172 39.715 38.460 0.140 0.000 1.157 40 Y HN 0.297 nan 8.280 nan 0.000 0.486 41 V N 6.491 126.455 119.914 0.083 0.000 2.378 41 V HA 0.379 4.497 4.120 -0.002 0.000 0.288 41 V C -2.338 173.772 176.094 0.027 0.000 1.016 41 V CA -2.394 59.918 62.300 0.020 0.000 0.840 41 V CB 1.521 33.321 31.823 -0.038 0.000 0.994 41 V HN 0.556 nan 8.190 nan 0.000 0.431 42 P HA 0.287 nan 4.420 nan 0.000 0.274 42 P C -2.671 174.622 177.300 -0.012 0.000 1.246 42 P CA -1.618 61.502 63.100 0.034 0.000 0.795 42 P CB -0.096 31.636 31.700 0.052 0.000 1.006 43 P HA -0.105 nan 4.420 nan 0.000 0.266 43 P C -0.300 176.936 177.300 -0.108 0.000 1.186 43 P CA 0.885 63.885 63.100 -0.167 0.000 0.767 43 P CB -0.368 31.286 31.700 -0.077 0.000 0.820 44 H N -1.300 117.774 119.070 0.006 0.000 2.496 44 H HA -0.134 4.420 4.556 -0.002 0.000 0.323 44 H C -0.526 174.802 175.328 -0.000 0.000 1.054 44 H CA 0.837 56.886 56.048 0.002 0.000 1.095 44 H CB -2.310 27.455 29.762 0.005 0.000 1.595 44 H HN 0.311 nan 8.280 nan 0.000 0.388 45 T N 2.178 116.754 114.554 0.036 0.000 2.881 45 T HA 0.247 4.595 4.350 -0.002 0.000 0.290 45 T C 0.408 175.101 174.700 -0.012 0.000 1.000 45 T CA -0.942 61.169 62.100 0.018 0.000 0.978 45 T CB 1.700 70.568 68.868 0.000 0.000 0.997 45 T HN 0.227 nan 8.240 nan 0.000 0.443 46 N N 1.651 120.344 118.700 -0.012 0.000 2.455 46 N HA 0.447 5.185 4.740 -0.002 0.000 0.280 46 N C -0.693 174.773 175.510 -0.073 0.000 1.055 46 N CA -0.441 52.588 53.050 -0.034 0.000 0.961 46 N CB 1.391 39.868 38.487 -0.017 0.000 1.121 46 N HN 0.304 nan 8.380 nan 0.000 0.476 47 V N 2.011 121.858 119.914 -0.112 0.000 2.328 47 V HA 0.190 4.309 4.120 -0.002 0.000 0.278 47 V C 0.615 176.611 176.094 -0.164 0.000 1.021 47 V CA -0.768 61.421 62.300 -0.186 0.000 0.838 47 V CB 0.790 32.469 31.823 -0.240 0.000 0.999 47 V HN 0.521 nan 8.190 nan 0.000 0.447 48 E N 5.649 125.772 120.200 -0.129 0.000 2.384 48 E HA 0.185 4.534 4.350 -0.002 0.000 0.266 48 E C -2.235 174.266 176.600 -0.165 0.000 1.012 48 E CA -1.410 54.938 56.400 -0.088 0.000 0.901 48 E CB 0.741 30.440 29.700 -0.003 0.000 0.967 48 E HN 0.483 nan 8.360 nan 0.000 0.435 49 P HA -0.004 nan 4.420 nan 0.000 0.268 49 P C -0.952 176.237 177.300 -0.186 0.000 1.205 49 P CA 0.575 63.542 63.100 -0.223 0.000 0.771 49 P CB 0.398 32.020 31.700 -0.131 0.000 0.858 50 H N -0.228 118.652 119.070 -0.317 0.000 2.966 50 H HA 0.719 5.273 4.556 -0.002 0.000 0.330 50 H C -1.224 173.845 175.328 -0.432 0.000 1.292 50 H CA -1.164 54.735 56.048 -0.249 0.000 1.127 50 H CB 1.474 31.186 29.762 -0.083 0.000 1.863 50 H HN 0.301 nan 8.280 nan 0.000 0.543 51 Q N 0.210 119.976 119.800 -0.057 0.000 2.495 51 Q HA 0.519 4.858 4.340 -0.002 0.000 0.287 51 Q C -1.418 174.459 176.000 -0.205 0.000 1.078 51 Q CA -0.887 54.794 55.803 -0.205 0.000 0.793 51 Q CB 2.272 30.984 28.738 -0.044 0.000 1.459 51 Q HN 0.929 nan 8.270 nan 0.000 0.422 52 H N -2.243 116.843 119.070 0.028 0.000 2.990 52 H HA 0.413 4.968 4.556 -0.002 0.000 0.336 52 H C -0.366 174.825 175.328 -0.229 0.000 1.306 52 H CA -0.930 55.088 56.048 -0.050 0.000 1.118 52 H CB 0.764 30.442 29.762 -0.140 0.000 1.856 52 H HN 0.737 nan 8.280 nan 0.000 0.538 53 K N -0.257 120.113 120.400 -0.049 0.000 2.288 53 K HA 0.013 4.331 4.320 -0.002 0.000 0.201 53 K C -0.437 176.042 176.600 -0.201 0.000 1.048 53 K CA 0.883 56.969 56.287 -0.334 0.000 0.956 53 K CB 0.005 32.489 32.500 -0.028 0.000 0.746 53 K HN 0.430 nan 8.250 nan 0.000 0.461 54 E N 1.840 122.013 120.200 -0.046 0.000 2.392 54 E HA 0.058 4.407 4.350 -0.002 0.000 0.264 54 E C -0.597 175.924 176.600 -0.132 0.000 1.024 54 E CA -0.195 56.135 56.400 -0.117 0.000 0.903 54 E CB 1.381 30.970 29.700 -0.185 0.000 0.963 54 E HN 0.083 nan 8.360 nan 0.000 0.432 55 V N 2.796 122.453 119.914 -0.429 0.000 2.963 55 V HA 0.059 4.178 4.120 -0.002 0.000 0.306 55 V C -0.340 175.656 176.094 -0.162 0.000 1.077 55 V CA 0.251 62.283 62.300 -0.446 0.000 1.124 55 V CB 1.284 32.478 31.823 -1.048 0.000 0.987 55 V HN 0.719 nan 8.190 nan 0.000 0.487 56 Q N 4.428 124.196 119.800 -0.054 0.000 2.372 56 Q HA 0.630 4.968 4.340 -0.002 0.000 0.273 56 Q C -1.573 174.376 176.000 -0.085 0.000 1.078 56 Q CA -0.704 55.088 55.803 -0.019 0.000 0.806 56 Q CB 1.993 30.761 28.738 0.050 0.000 1.332 56 Q HN 0.788 nan 8.270 nan 0.000 0.435 57 I N 2.132 122.605 120.570 -0.162 0.000 2.465 57 I HA 0.679 4.847 4.170 -0.002 0.000 0.291 57 I C 0.017 175.811 176.117 -0.539 0.000 1.014 57 I CA -0.845 60.244 61.300 -0.353 0.000 1.093 57 I CB 2.218 40.115 38.000 -0.171 0.000 1.267 57 I HN 0.685 nan 8.210 nan 0.000 0.431 58 G N 5.845 114.005 108.800 -1.067 0.000 2.571 58 G HA2 0.782 4.740 3.960 -0.002 0.000 0.304 58 G HA3 0.782 4.740 3.960 -0.002 0.000 0.304 58 G C -1.451 173.136 174.900 -0.522 0.000 1.314 58 G CA -0.576 44.076 45.100 -0.746 0.000 0.975 58 G HN 0.536 nan 8.290 nan 0.000 0.485 59 M N 2.027 121.483 119.600 -0.240 0.000 2.421 59 M HA 0.547 5.025 4.480 -0.002 0.000 0.287 59 M C -1.410 174.849 176.300 -0.067 0.000 1.183 59 M CA -0.701 54.498 55.300 -0.168 0.000 0.916 59 M CB 2.326 34.775 32.600 -0.252 0.000 1.701 59 M HN 0.306 nan 8.290 nan 0.000 0.470 60 V N 4.649 124.552 119.914 -0.018 0.000 2.498 60 V HA 0.186 4.305 4.120 -0.002 0.000 0.279 60 V C 0.664 176.752 176.094 -0.011 0.000 1.048 60 V CA -0.258 62.040 62.300 -0.003 0.000 0.967 60 V CB 1.259 33.096 31.823 0.023 0.000 0.988 60 V HN 0.890 nan 8.190 nan 0.000 0.473 61 V N 3.005 122.916 119.914 -0.005 0.000 2.575 61 V HA 0.126 4.245 4.120 -0.002 0.000 0.242 61 V C 0.854 176.981 176.094 0.055 0.000 1.045 61 V CA 1.133 63.452 62.300 0.033 0.000 1.065 61 V CB 0.793 32.654 31.823 0.064 0.000 0.717 61 V HN 0.792 nan 8.190 nan 0.000 0.467 62 S N -1.376 114.341 115.700 0.028 0.000 2.546 62 S HA 0.642 5.111 4.470 -0.002 0.000 0.272 62 S C -0.284 174.314 174.600 -0.005 0.000 1.140 62 S CA 0.284 58.495 58.200 0.017 0.000 0.920 62 S CB 1.272 64.478 63.200 0.009 0.000 1.083 62 S HN 1.195 nan 8.310 nan 0.000 0.476 63 G N 2.851 111.650 108.800 -0.003 0.000 2.526 63 G HA2 0.061 4.019 3.960 -0.002 0.000 0.250 63 G HA3 0.061 4.019 3.960 -0.002 0.000 0.250 63 G C -0.978 173.917 174.900 -0.008 0.000 1.289 63 G CA -0.063 45.030 45.100 -0.012 0.000 0.947 63 G HN 0.935 nan 8.290 nan 0.000 0.517 64 E N -1.054 119.136 120.200 -0.016 0.000 2.275 64 E HA 0.644 4.992 4.350 -0.002 0.000 0.270 64 E C -1.666 174.922 176.600 -0.019 0.000 0.882 64 E CA -0.923 55.470 56.400 -0.012 0.000 0.758 64 E CB 1.810 31.501 29.700 -0.015 0.000 1.195 64 E HN 0.994 nan 8.360 nan 0.000 0.419 65 L N 4.180 125.399 121.223 -0.007 0.000 2.386 65 L HA 0.477 4.816 4.340 -0.002 0.000 0.271 65 L C -1.294 175.572 176.870 -0.006 0.000 0.993 65 L CA -0.637 54.200 54.840 -0.006 0.000 0.819 65 L CB 1.879 43.947 42.059 0.015 0.000 1.294 65 L HN 0.661 nan 8.230 nan 0.000 0.414 66 M N 5.573 125.163 119.600 -0.016 0.000 2.201 66 M HA 0.306 4.785 4.480 -0.002 0.000 0.345 66 M C -0.539 175.756 176.300 -0.008 0.000 1.352 66 M CA -0.193 55.094 55.300 -0.021 0.000 1.218 66 M CB 0.360 32.946 32.600 -0.023 0.000 1.512 66 M HN 0.624 nan 8.290 nan 0.000 0.447 67 M N 3.192 122.802 119.600 0.016 0.000 2.180 67 M HA 0.385 4.864 4.480 -0.002 0.000 0.350 67 M C -0.673 175.682 176.300 0.091 0.000 1.125 67 M CA 0.300 55.635 55.300 0.057 0.000 1.031 67 M CB 1.243 33.953 32.600 0.184 0.000 1.623 67 M HN 0.496 nan 8.290 nan 0.000 0.451 68 T N 4.788 119.354 114.554 0.019 0.000 2.786 68 T HA 0.686 5.034 4.350 -0.002 0.000 0.283 68 T C -1.159 173.510 174.700 -0.051 0.000 0.992 68 T CA -0.535 61.584 62.100 0.032 0.000 0.954 68 T CB 0.766 69.635 68.868 0.001 0.000 0.934 68 T HN 0.484 nan 8.240 nan 0.000 0.440 69 V N 3.448 123.334 119.914 -0.046 0.000 2.444 69 V HA 0.723 4.842 4.120 -0.002 0.000 0.294 69 V C 1.090 177.052 176.094 -0.219 0.000 1.022 69 V CA 0.010 62.133 62.300 -0.295 0.000 0.850 69 V CB 0.912 32.331 31.823 -0.672 0.000 0.992 69 V HN 1.170 nan 8.190 nan 0.000 0.426 70 G N 5.178 113.851 108.800 -0.212 0.000 2.651 70 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.315 70 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.315 70 G C 0.452 175.416 174.900 0.106 0.000 1.258 70 G CA 0.846 45.949 45.100 0.005 0.000 1.002 70 G HN 1.028 nan 8.290 nan 0.000 0.551 71 D N 0.271 120.792 120.400 0.201 0.000 2.325 71 D HA 0.332 4.971 4.640 -0.002 0.000 0.225 71 D C 0.694 177.087 176.300 0.155 0.000 1.096 71 D CA 0.308 54.393 54.000 0.142 0.000 0.844 71 D CB 0.143 41.014 40.800 0.118 0.000 0.925 71 D HN 0.509 nan 8.370 nan 0.000 0.513 72 V N 0.547 120.600 119.914 0.232 0.000 2.398 72 V HA 0.412 4.531 4.120 -0.002 0.000 0.286 72 V C 0.131 176.344 176.094 0.197 0.000 1.026 72 V CA -0.505 61.941 62.300 0.244 0.000 0.868 72 V CB 1.762 33.843 31.823 0.429 0.000 0.982 72 V HN 0.034 nan 8.190 nan 0.000 0.443 73 T N 5.646 120.247 114.554 0.077 0.000 2.797 73 T HA 0.625 4.974 4.350 -0.002 0.000 0.279 73 T C -0.355 174.263 174.700 -0.136 0.000 0.991 73 T CA -0.539 61.565 62.100 0.006 0.000 0.979 73 T CB 1.258 70.124 68.868 -0.004 0.000 0.943 73 T HN 0.691 nan 8.240 nan 0.000 0.444 74 R N 2.047 122.373 120.500 -0.290 0.000 2.532 74 R HA 0.396 4.735 4.340 -0.002 0.000 0.297 74 R C -0.764 175.366 176.300 -0.284 0.000 0.984 74 R CA -0.836 54.977 56.100 -0.477 0.000 0.884 74 R CB 1.119 30.675 30.300 -1.239 0.000 1.182 74 R HN 0.470 nan 8.270 nan 0.000 0.442 75 K N 5.813 126.105 120.400 -0.179 0.000 2.338 75 K HA 0.138 4.457 4.320 -0.002 0.000 0.290 75 K C -0.622 175.925 176.600 -0.090 0.000 1.069 75 K CA 0.052 56.280 56.287 -0.098 0.000 0.941 75 K CB 0.539 33.000 32.500 -0.064 0.000 1.023 75 K HN 0.588 nan 8.250 nan 0.000 0.477 76 M N 3.559 123.136 119.600 -0.039 0.000 2.108 76 M HA 0.118 4.597 4.480 -0.002 0.000 0.354 76 M C -0.200 176.114 176.300 0.023 0.000 1.229 76 M CA -0.277 55.033 55.300 0.016 0.000 1.081 76 M CB 1.615 34.278 32.600 0.105 0.000 1.606 76 M HN 0.530 nan 8.290 nan 0.000 0.467 77 T N 2.303 116.875 114.554 0.029 0.000 2.909 77 T HA 0.445 4.794 4.350 -0.002 0.000 0.289 77 T C 0.278 175.004 174.700 0.044 0.000 1.005 77 T CA -0.705 61.415 62.100 0.032 0.000 1.084 77 T CB 1.175 70.065 68.868 0.037 0.000 0.975 77 T HN 0.747 nan 8.240 nan 0.000 0.509 78 A N 3.148 125.990 122.820 0.036 0.000 2.548 78 A HA 0.364 4.683 4.320 -0.002 0.000 0.247 78 A C 1.204 178.823 177.584 0.058 0.000 1.067 78 A CA -0.151 51.909 52.037 0.037 0.000 0.757 78 A CB -0.923 18.097 19.000 0.033 0.000 0.996 78 A HN 1.110 nan 8.150 nan 0.000 0.504 79 L N 0.597 121.853 121.223 0.054 0.000 4.429 79 L HA -0.237 4.102 4.340 -0.002 0.000 0.422 79 L C 0.952 177.953 176.870 0.219 0.000 1.149 79 L CA 1.197 56.096 54.840 0.099 0.000 0.972 79 L CB -1.671 40.446 42.059 0.096 0.000 2.059 79 L HN 0.900 nan 8.230 nan 0.000 0.870 80 E N -0.556 119.765 120.200 0.201 0.000 2.562 80 E HA 0.199 4.547 4.350 -0.002 0.000 0.214 80 E C 0.620 177.461 176.600 0.403 0.000 0.979 80 E CA 0.821 57.400 56.400 0.298 0.000 1.002 80 E CB 1.007 30.804 29.700 0.161 0.000 1.048 80 E HN 0.613 nan 8.360 nan 0.000 0.488 81 S N -0.389 115.430 115.700 0.198 0.000 2.611 81 S HA 0.789 5.257 4.470 -0.002 0.000 0.268 81 S C -1.083 173.356 174.600 -0.267 0.000 1.156 81 S CA -0.749 57.526 58.200 0.124 0.000 0.817 81 S CB 2.137 65.485 63.200 0.247 0.000 1.122 81 S HN 0.084 nan 8.310 nan 0.000 0.466 82 A N 0.481 123.154 122.820 -0.245 0.000 2.566 82 A HA 0.937 5.256 4.320 -0.002 0.000 0.292 82 A C -1.550 176.012 177.584 -0.037 0.000 1.112 82 A CA -0.919 50.933 52.037 -0.309 0.000 0.707 82 A CB 1.041 19.686 19.000 -0.591 0.000 1.302 82 A HN 1.870 nan 8.150 nan 0.000 0.409 83 Y N -1.331 118.858 120.300 -0.185 0.000 2.570 83 Y HA 0.853 5.402 4.550 -0.002 0.000 0.345 83 Y C -1.004 174.772 175.900 -0.206 0.000 1.014 83 Y CA -1.627 56.269 58.100 -0.340 0.000 1.063 83 Y CB 1.163 39.107 38.460 -0.859 0.000 1.272 83 Y HN 0.471 nan 8.280 nan 0.000 0.477 84 I N 2.749 123.359 120.570 0.066 0.000 2.362 84 I HA 0.596 4.764 4.170 -0.002 0.000 0.289 84 I C -0.534 175.691 176.117 0.180 0.000 0.994 84 I CA -1.126 60.259 61.300 0.142 0.000 1.158 84 I CB 1.673 39.833 38.000 0.265 0.000 1.315 84 I HN 0.898 nan 8.210 nan 0.000 0.451 85 A N 8.849 131.724 122.820 0.091 0.000 2.294 85 A HA 0.654 4.972 4.320 -0.002 0.000 0.316 85 A C -2.518 175.027 177.584 -0.065 0.000 1.359 85 A CA -1.522 50.436 52.037 -0.132 0.000 0.956 85 A CB -0.183 18.587 19.000 -0.383 0.000 1.155 85 A HN 0.324 nan 8.150 nan 0.000 0.544 86 P HA 0.219 nan 4.420 nan 0.000 0.271 86 P C -2.588 174.675 177.300 -0.060 0.000 1.233 86 P CA -1.061 62.054 63.100 0.025 0.000 0.789 86 P CB -0.259 31.521 31.700 0.133 0.000 0.951 87 P HA -0.110 nan 4.420 nan 0.000 0.263 87 P C 0.034 177.194 177.300 -0.233 0.000 1.175 87 P CA 1.203 64.144 63.100 -0.266 0.000 0.761 87 P CB -0.322 31.206 31.700 -0.288 0.000 0.794 88 H N -1.956 117.105 119.070 -0.015 0.000 3.631 88 H HA -0.137 4.418 4.556 -0.002 0.000 0.202 88 H C -0.092 175.222 175.328 -0.023 0.000 1.029 88 H CA 0.374 56.408 56.048 -0.024 0.000 1.208 88 H CB -2.261 27.502 29.762 0.001 0.000 1.124 88 H HN 0.182 nan 8.280 nan 0.000 0.329 89 V N 4.353 124.289 119.914 0.037 0.000 2.488 89 V HA 0.189 4.308 4.120 -0.002 0.000 0.277 89 V C -1.502 174.616 176.094 0.040 0.000 1.046 89 V CA -0.962 61.340 62.300 0.003 0.000 0.986 89 V CB 1.469 33.226 31.823 -0.110 0.000 0.989 89 V HN -0.008 nan 8.190 nan 0.000 0.475 90 P HA 0.273 nan 4.420 nan 0.000 0.275 90 P C -0.958 176.306 177.300 -0.060 0.000 1.227 90 P CA 0.221 63.281 63.100 -0.067 0.000 0.781 90 P CB 0.586 32.248 31.700 -0.062 0.000 0.906 91 H N -0.069 118.913 119.070 -0.147 0.000 3.046 91 H HA 0.785 5.339 4.556 -0.002 0.000 0.361 91 H C -0.767 174.430 175.328 -0.217 0.000 1.235 91 H CA -0.992 54.928 56.048 -0.214 0.000 1.146 91 H CB 1.462 31.060 29.762 -0.274 0.000 1.859 91 H HN 0.662 nan 8.280 nan 0.000 0.548 92 G N -0.326 108.383 108.800 -0.150 0.000 2.570 92 G HA2 0.714 4.673 3.960 -0.002 0.000 0.310 92 G HA3 0.714 4.673 3.960 -0.002 0.000 0.310 92 G C -1.842 172.994 174.900 -0.107 0.000 1.266 92 G CA -0.246 44.744 45.100 -0.183 0.000 0.825 92 G HN 1.036 nan 8.290 nan 0.000 0.483 93 A N -0.885 121.874 122.820 -0.102 0.000 2.601 93 A HA 0.888 5.206 4.320 -0.002 0.000 0.291 93 A C -1.057 176.489 177.584 -0.063 0.000 1.075 93 A CA -0.394 51.603 52.037 -0.067 0.000 0.671 93 A CB 1.847 20.815 19.000 -0.053 0.000 1.277 93 A HN 1.159 nan 8.150 nan 0.000 0.417 94 R N 0.898 121.372 120.500 -0.043 0.000 2.628 94 R HA 0.508 4.846 4.340 -0.002 0.000 0.288 94 R C -1.420 174.857 176.300 -0.039 0.000 0.980 94 R CA -0.598 55.480 56.100 -0.036 0.000 0.891 94 R CB 1.356 31.645 30.300 -0.019 0.000 1.188 94 R HN 0.729 nan 8.270 nan 0.000 0.450 95 N N 2.556 121.226 118.700 -0.050 0.000 2.500 95 N HA 0.050 4.789 4.740 -0.002 0.000 0.236 95 N C -0.652 174.799 175.510 -0.098 0.000 1.022 95 N CA -0.194 52.813 53.050 -0.072 0.000 0.935 95 N CB 1.543 39.981 38.487 -0.083 0.000 1.147 95 N HN 0.693 nan 8.380 nan 0.000 0.512 96 D N 1.325 121.678 120.400 -0.079 0.000 2.339 96 D HA 0.013 4.651 4.640 -0.002 0.000 0.217 96 D C 0.272 176.488 176.300 -0.140 0.000 1.050 96 D CA 0.337 54.310 54.000 -0.044 0.000 0.856 96 D CB 0.384 41.185 40.800 0.002 0.000 0.922 96 D HN 0.638 nan 8.370 nan 0.000 0.518 97 T N -3.122 111.285 114.554 -0.246 0.000 2.897 97 T HA 0.233 4.581 4.350 -0.002 0.000 0.278 97 T C 0.715 175.114 174.700 -0.502 0.000 0.981 97 T CA -0.730 61.225 62.100 -0.242 0.000 0.973 97 T CB 1.248 70.042 68.868 -0.123 0.000 1.092 97 T HN -0.301 nan 8.240 nan 0.000 0.543 98 D N 0.092 120.377 120.400 -0.191 0.000 2.352 98 D HA 0.127 4.766 4.640 -0.002 0.000 0.232 98 D C 0.409 176.679 176.300 -0.050 0.000 1.055 98 D CA 0.578 54.553 54.000 -0.041 0.000 0.891 98 D CB 0.102 40.951 40.800 0.083 0.000 0.897 98 D HN 0.596 nan 8.370 nan 0.000 0.529 99 Q N 0.293 120.039 119.800 -0.090 0.000 2.413 99 Q HA 0.211 4.549 4.340 -0.002 0.000 0.276 99 Q C -0.717 175.255 176.000 -0.047 0.000 1.099 99 Q CA -0.836 54.942 55.803 -0.041 0.000 0.814 99 Q CB 1.994 30.715 28.738 -0.029 0.000 1.379 99 Q HN -0.029 nan 8.270 nan 0.000 0.436 100 E N 1.152 121.348 120.200 -0.007 0.000 2.413 100 E HA 0.146 4.494 4.350 -0.002 0.000 0.263 100 E C -1.257 175.336 176.600 -0.011 0.000 1.015 100 E CA -0.185 56.223 56.400 0.013 0.000 0.916 100 E CB 0.861 30.603 29.700 0.070 0.000 0.947 100 E HN 0.354 nan 8.360 nan 0.000 0.440 101 V N 6.009 125.910 119.914 -0.022 0.000 2.483 101 V HA 0.327 4.445 4.120 -0.002 0.000 0.295 101 V C 0.077 176.122 176.094 -0.082 0.000 1.035 101 V CA -0.517 61.759 62.300 -0.041 0.000 0.896 101 V CB 1.398 33.198 31.823 -0.039 0.000 0.986 101 V HN 0.563 nan 8.190 nan 0.000 0.447 102 I N 4.235 124.739 120.570 -0.111 0.000 2.404 102 I HA 0.786 4.955 4.170 -0.002 0.000 0.293 102 I C 0.225 176.271 176.117 -0.118 0.000 0.992 102 I CA -0.233 60.930 61.300 -0.228 0.000 1.149 102 I CB 1.699 39.553 38.000 -0.244 0.000 1.315 102 I HN 0.707 nan 8.210 nan 0.000 0.446 103 A N 6.229 128.975 122.820 -0.122 0.000 2.532 103 A HA 0.908 5.227 4.320 -0.002 0.000 0.290 103 A C -1.389 176.158 177.584 -0.061 0.000 1.143 103 A CA -0.528 51.472 52.037 -0.063 0.000 0.728 103 A CB 1.681 20.666 19.000 -0.025 0.000 1.317 103 A HN 0.555 nan 8.150 nan 0.000 0.414 104 I N 0.599 121.131 120.570 -0.063 0.000 2.608 104 I HA 0.467 4.636 4.170 -0.002 0.000 0.295 104 I C -1.293 174.780 176.117 -0.073 0.000 1.049 104 I CA 0.007 61.266 61.300 -0.069 0.000 1.063 104 I CB 2.165 40.099 38.000 -0.109 0.000 1.248 104 I HN 0.579 nan 8.210 nan 0.000 0.424 105 D N 6.488 126.864 120.400 -0.041 0.000 2.738 105 D HA 0.532 5.171 4.640 -0.002 0.000 0.237 105 D C -1.083 175.198 176.300 -0.032 0.000 1.123 105 D CA -0.140 53.831 54.000 -0.048 0.000 0.856 105 D CB 2.734 43.552 40.800 0.030 0.000 1.552 105 D HN 0.109 nan 8.370 nan 0.000 0.480 106 I N 1.521 122.063 120.570 -0.046 0.000 2.406 106 I HA 0.235 4.403 4.170 -0.002 0.000 0.290 106 I C -0.072 176.044 176.117 -0.002 0.000 0.999 106 I CA -0.404 60.895 61.300 -0.001 0.000 1.124 106 I CB 1.560 39.577 38.000 0.028 0.000 1.289 106 I HN -0.067 nan 8.210 nan 0.000 0.441 107 K N 6.141 126.536 120.400 -0.010 0.000 2.244 107 K HA 0.771 5.090 4.320 -0.002 0.000 0.260 107 K C -0.616 175.934 176.600 -0.082 0.000 0.951 107 K CA -0.904 55.344 56.287 -0.066 0.000 0.826 107 K CB 2.432 34.860 32.500 -0.120 0.000 1.108 107 K HN 0.473 nan 8.250 nan 0.000 0.433 108 R N 2.713 123.125 120.500 -0.146 0.000 2.668 108 R HA 0.535 4.874 4.340 -0.002 0.000 0.272 108 R C -2.137 174.043 176.300 -0.201 0.000 1.019 108 R CA -0.876 55.127 56.100 -0.162 0.000 0.894 108 R CB 1.251 31.442 30.300 -0.183 0.000 1.228 108 R HN 0.475 nan 8.270 nan 0.000 0.460 109 L N 2.983 124.145 121.223 -0.103 0.000 2.611 109 L HA 0.467 4.806 4.340 -0.002 0.000 0.263 109 L C -1.884 174.996 176.870 0.016 0.000 0.969 109 L CA -0.176 54.646 54.840 -0.029 0.000 0.894 109 L CB 1.517 43.546 42.059 -0.051 0.000 1.229 109 L HN 0.676 nan 8.230 nan 0.000 0.416 110 K N 3.570 124.018 120.400 0.080 0.000 2.397 110 K HA 0.734 5.053 4.320 -0.002 0.000 0.253 110 K C 0.626 177.218 176.600 -0.014 0.000 0.932 110 K CA 0.149 56.445 56.287 0.015 0.000 0.795 110 K CB 2.179 34.676 32.500 -0.005 0.000 1.159 110 K HN 0.682 nan 8.250 nan 0.000 0.424 111 A N 3.053 125.858 122.820 -0.026 0.000 1.978 111 A HA -0.169 4.149 4.320 -0.002 0.000 0.220 111 A C 0.650 178.185 177.584 -0.082 0.000 1.170 111 A CA 1.986 53.998 52.037 -0.042 0.000 0.636 111 A CB -0.452 18.532 19.000 -0.027 0.000 0.810 111 A HN 0.852 nan 8.150 nan 0.000 0.448 112 D N -0.139 120.212 120.400 -0.082 0.000 2.561 112 D HA 0.218 4.857 4.640 -0.002 0.000 0.232 112 D C -0.206 175.999 176.300 -0.157 0.000 1.198 112 D CA -0.057 53.885 54.000 -0.097 0.000 0.826 112 D CB -0.241 40.528 40.800 -0.051 0.000 0.992 112 D HN 0.521 nan 8.370 nan 0.000 0.490 113 E N -0.308 119.712 120.200 -0.299 0.000 2.222 113 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 113 E C -0.789 175.305 176.600 -0.843 0.000 0.884 113 E CA -0.781 55.310 56.400 -0.515 0.000 0.764 113 E CB 1.844 31.202 29.700 -0.571 0.000 1.169 113 E HN -0.062 nan 8.360 nan 0.000 0.413 114 T N 2.415 116.558 114.554 -0.685 0.000 2.770 114 T HA 0.227 4.576 4.350 -0.002 0.000 0.297 114 T C -0.476 173.747 174.700 -0.795 0.000 0.997 114 T CA -0.433 61.304 62.100 -0.605 0.000 0.949 114 T CB -0.029 68.685 68.868 -0.257 0.000 0.941 114 T HN 0.322 nan 8.240 nan 0.000 0.457 115 Y N 3.269 123.259 120.300 -0.517 0.000 2.623 115 Y HA 0.196 4.745 4.550 -0.002 0.000 0.341 115 Y C 1.860 177.641 175.900 -0.199 0.000 1.292 115 Y CA -1.052 56.605 58.100 -0.740 0.000 1.840 115 Y CB -0.613 37.492 38.460 -0.593 0.000 1.865 115 Y HN 0.620 nan 8.280 nan 0.000 0.440 116 T N -1.295 113.323 114.554 0.107 0.000 2.813 116 T HA 0.484 4.833 4.350 -0.002 0.000 0.297 116 T C 0.328 175.309 174.700 0.469 0.000 1.036 116 T CA -0.496 61.778 62.100 0.290 0.000 1.044 116 T CB 1.584 70.619 68.868 0.278 0.000 0.993 116 T HN 0.471 nan 8.240 nan 0.000 0.535 117 S N 0.273 116.155 115.700 0.303 0.000 2.596 117 S HA 0.683 5.152 4.470 -0.002 0.000 0.270 117 S C -3.365 171.323 174.600 0.146 0.000 1.155 117 S CA -1.436 56.929 58.200 0.276 0.000 0.827 117 S CB 0.850 64.255 63.200 0.342 0.000 1.130 117 S HN 0.622 nan 8.310 nan 0.000 0.467 118 P HA 0.329 nan 4.420 nan 0.000 0.272 118 P C 0.833 178.097 177.300 -0.059 0.000 1.223 118 P CA -0.137 62.995 63.100 0.054 0.000 0.784 118 P CB 0.498 32.257 31.700 0.099 0.000 0.923 119 E N 1.544 121.707 120.200 -0.062 0.000 2.119 119 E HA -0.272 4.076 4.350 -0.002 0.000 0.221 119 E C 0.529 176.929 176.600 -0.334 0.000 1.062 119 E CA 2.090 58.407 56.400 -0.138 0.000 0.894 119 E CB -0.581 29.084 29.700 -0.057 0.000 0.785 119 E HN 0.398 nan 8.360 nan 0.000 0.472 120 D N -2.001 118.280 120.400 -0.198 0.000 2.395 120 D HA 0.111 4.750 4.640 -0.002 0.000 0.226 120 D C -0.100 176.205 176.300 0.008 0.000 1.146 120 D CA 0.079 53.977 54.000 -0.170 0.000 0.830 120 D CB 0.029 40.874 40.800 0.075 0.000 0.958 120 D HN 0.374 nan 8.370 nan 0.000 0.501 121 Y N -2.352 118.023 120.300 0.125 0.000 3.717 121 Y HA -0.336 4.212 4.550 -0.002 0.000 0.389 121 Y C 0.320 176.167 175.900 -0.089 0.000 1.263 121 Y CA 0.285 58.374 58.100 -0.017 0.000 2.057 121 Y CB -1.713 36.631 38.460 -0.193 0.000 0.874 121 Y HN -0.001 nan 8.280 nan 0.000 0.450 122 F N 1.835 121.943 119.950 0.263 0.000 2.394 122 F HA 0.510 5.036 4.527 -0.002 0.000 0.340 122 F C 0.103 176.011 175.800 0.180 0.000 1.105 122 F CA -0.664 57.471 58.000 0.224 0.000 1.124 122 F CB 0.771 39.879 39.000 0.181 0.000 1.145 122 F HN -0.258 nan 8.300 nan 0.000 0.505 123 L N 4.052 125.464 121.223 0.316 0.000 2.282 123 L HA 0.325 4.663 4.340 -0.002 0.000 0.288 123 L C -0.023 177.109 176.870 0.437 0.000 1.033 123 L CA -0.268 54.758 54.840 0.311 0.000 0.807 123 L CB 0.645 42.865 42.059 0.268 0.000 1.209 123 L HN 0.498 nan 8.230 nan 0.000 0.423 124 D N 2.546 123.167 120.400 0.368 0.000 2.348 124 D HA 0.329 4.968 4.640 -0.002 0.000 0.249 124 D C 0.315 176.746 176.300 0.218 0.000 1.110 124 D CA -0.380 53.826 54.000 0.342 0.000 0.967 124 D CB 1.534 42.452 40.800 0.196 0.000 1.139 124 D HN 0.279 nan 8.370 nan 0.000 0.466 125 I N 1.853 122.418 120.570 -0.010 0.000 2.742 125 I HA -0.152 4.017 4.170 -0.002 0.000 0.287 125 I C 1.357 177.387 176.117 -0.145 0.000 1.186 125 I CA 0.186 61.223 61.300 -0.438 0.000 1.417 125 I CB 0.326 38.124 38.000 -0.338 0.000 1.377 125 I HN 0.409 nan 8.210 nan 0.000 0.556 126 F N 6.723 126.521 119.950 -0.254 0.000 2.118 126 F HA 0.030 4.556 4.527 -0.002 0.000 0.293 126 F C 1.037 176.802 175.800 -0.059 0.000 1.102 126 F CA 0.849 58.794 58.000 -0.092 0.000 1.247 126 F CB 0.351 39.324 39.000 -0.044 0.000 1.017 126 F HN 0.358 nan 8.300 nan 0.000 0.475 127 K N -0.127 120.220 120.400 -0.089 0.000 2.569 127 K HA 0.289 4.608 4.320 -0.002 0.000 0.259 127 K C -1.627 174.960 176.600 -0.021 0.000 0.932 127 K CA -0.433 55.780 56.287 -0.123 0.000 0.833 127 K CB 1.830 34.301 32.500 -0.048 0.000 1.340 127 K HN -0.092 nan 8.250 nan 0.000 0.429 128 T N 3.897 118.398 114.554 -0.089 0.000 2.797 128 T HA 0.791 5.139 4.350 -0.002 0.000 0.279 128 T C -0.963 173.691 174.700 -0.077 0.000 0.991 128 T CA -0.722 61.314 62.100 -0.106 0.000 0.979 128 T CB 0.917 69.716 68.868 -0.116 0.000 0.943 128 T HN 0.752 nan 8.240 nan 0.000 0.444 129 R N 0.823 121.270 120.500 -0.089 0.000 2.835 129 R HA 0.617 4.955 4.340 -0.002 0.000 0.271 129 R C -2.197 174.046 176.300 -0.094 0.000 1.013 129 R CA -1.046 55.014 56.100 -0.065 0.000 0.876 129 R CB 0.304 30.593 30.300 -0.020 0.000 1.348 129 R HN 0.231 nan 8.270 nan 0.000 0.453 130 D N 0.406 120.761 120.400 -0.074 0.000 2.225 130 D HA 0.203 4.842 4.640 -0.002 0.000 0.248 130 D C 0.200 176.442 176.300 -0.098 0.000 1.096 130 D CA -0.487 53.460 54.000 -0.088 0.000 0.863 130 D CB 1.873 42.634 40.800 -0.064 0.000 1.156 130 D HN 0.432 nan 8.370 nan 0.000 0.450 131 L N 3.104 124.244 121.223 -0.137 0.000 2.127 131 L HA 0.228 4.567 4.340 -0.002 0.000 0.203 131 L C -0.074 176.732 176.870 -0.106 0.000 1.080 131 L CA 1.558 56.297 54.840 -0.169 0.000 0.768 131 L CB -0.029 41.888 42.059 -0.238 0.000 0.924 131 L HN 0.356 nan 8.230 nan 0.000 0.444 132 L N -1.610 119.565 121.223 -0.080 0.000 2.303 132 L HA 0.478 4.816 4.340 -0.002 0.000 0.256 132 L C -2.298 174.545 176.870 -0.046 0.000 1.034 132 L CA -2.203 52.606 54.840 -0.050 0.000 0.832 132 L CB 1.077 43.113 42.059 -0.038 0.000 1.403 132 L HN -0.302 nan 8.230 nan 0.000 0.419 133 P HA 0.052 nan 4.420 nan 0.000 0.261 133 P C 0.703 177.984 177.300 -0.032 0.000 1.183 133 P CA 1.123 64.206 63.100 -0.030 0.000 0.761 133 P CB 0.508 32.196 31.700 -0.021 0.000 0.785 134 G N 3.185 111.964 108.800 -0.036 0.000 2.189 134 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.267 134 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.267 134 G C 0.273 175.145 174.900 -0.046 0.000 0.975 134 G CA 0.304 45.383 45.100 -0.036 0.000 0.644 134 G HN 0.587 nan 8.290 nan 0.000 0.537 135 M N 1.867 121.433 119.600 -0.056 0.000 2.289 135 M HA 0.468 4.947 4.480 -0.002 0.000 0.354 135 M C 0.331 176.573 176.300 -0.096 0.000 1.210 135 M CA -0.463 54.793 55.300 -0.073 0.000 1.174 135 M CB 0.283 32.840 32.600 -0.072 0.000 1.297 135 M HN 0.280 nan 8.290 nan 0.000 0.423 136 E N 4.333 124.477 120.200 -0.094 0.000 2.344 136 E HA 0.357 4.705 4.350 -0.002 0.000 0.270 136 E C -1.228 175.275 176.600 -0.162 0.000 1.021 136 E CA -0.503 55.828 56.400 -0.114 0.000 0.887 136 E CB 0.903 30.549 29.700 -0.089 0.000 0.997 136 E HN 0.595 nan 8.360 nan 0.000 0.429 137 V N 1.267 121.041 119.914 -0.233 0.000 2.864 137 V HA 0.688 4.806 4.120 -0.002 0.000 0.314 137 V C -0.456 175.380 176.094 -0.431 0.000 1.073 137 V CA -0.706 61.371 62.300 -0.373 0.000 0.956 137 V CB 2.008 33.490 31.823 -0.568 0.000 1.023 137 V HN 0.640 nan 8.190 nan 0.000 0.435 138 T N 3.546 117.824 114.554 -0.459 0.000 2.861 138 T HA 0.722 5.071 4.350 -0.002 0.000 0.287 138 T C -1.027 173.399 174.700 -0.457 0.000 1.003 138 T CA 0.003 61.870 62.100 -0.387 0.000 0.977 138 T CB 1.226 69.961 68.868 -0.221 0.000 0.996 138 T HN 0.570 nan 8.240 nan 0.000 0.448 139 F N 1.593 121.430 119.950 -0.188 0.000 2.538 139 F HA 0.758 5.284 4.527 -0.002 0.000 0.325 139 F C -0.646 174.959 175.800 -0.326 0.000 1.066 139 F CA -1.073 56.874 58.000 -0.088 0.000 0.946 139 F CB 1.654 40.691 39.000 0.062 0.000 1.199 139 F HN 0.461 nan 8.300 nan 0.000 0.473 140 F N 1.457 121.570 119.950 0.273 0.000 2.557 140 F HA 0.651 5.177 4.527 -0.002 0.000 0.316 140 F C -1.021 174.791 175.800 0.020 0.000 1.141 140 F CA -1.020 57.061 58.000 0.135 0.000 0.922 140 F CB 1.988 41.021 39.000 0.055 0.000 1.194 140 F HN -0.027 nan 8.300 nan 0.000 0.443 141 V N 2.040 121.990 119.914 0.059 0.000 2.638 141 V HA 0.655 4.774 4.120 -0.002 0.000 0.306 141 V C -0.735 175.246 176.094 -0.189 0.000 1.052 141 V CA -0.656 61.540 62.300 -0.173 0.000 0.885 141 V CB 1.793 33.332 31.823 -0.474 0.000 0.999 141 V HN 0.675 nan 8.190 nan 0.000 0.424 142 E N 1.809 121.858 120.200 -0.252 0.000 2.404 142 E HA 0.449 4.798 4.350 -0.002 0.000 0.264 142 E C 0.295 176.764 176.600 -0.218 0.000 0.946 142 E CA -0.549 55.719 56.400 -0.219 0.000 0.806 142 E CB 1.648 31.173 29.700 -0.292 0.000 1.334 142 E HN 0.540 nan 8.360 nan 0.000 0.429 143 D N 0.198 120.567 120.400 -0.051 0.000 2.144 143 D HA -0.119 4.519 4.640 -0.002 0.000 0.199 143 D C 1.129 177.483 176.300 0.091 0.000 0.984 143 D CA 1.297 55.319 54.000 0.037 0.000 0.834 143 D CB -0.038 40.856 40.800 0.157 0.000 0.955 143 D HN 0.594 nan 8.370 nan 0.000 0.465 144 W N 0.083 121.407 121.300 0.041 0.000 3.103 144 W HA 0.478 5.137 4.660 -0.002 0.000 0.325 144 W C -0.204 176.407 176.519 0.153 0.000 1.170 144 W CA -0.286 57.114 57.345 0.092 0.000 1.712 144 W CB 0.084 29.610 29.460 0.110 0.000 1.068 144 W HN -0.267 nan 8.180 nan 0.000 0.592 145 V N 1.552 121.139 119.914 -0.546 0.000 2.891 145 V HA 0.419 4.538 4.120 -0.002 0.000 0.304 145 V C -1.453 174.359 176.094 -0.470 0.000 1.171 145 V CA -0.560 61.352 62.300 -0.648 0.000 0.943 145 V CB 2.489 33.594 31.823 -1.197 0.000 1.037 145 V HN 0.093 nan 8.190 nan 0.000 0.427 146 E N 5.507 125.519 120.200 -0.314 0.000 2.218 146 E HA 0.572 4.921 4.350 -0.002 0.000 0.263 146 E C -1.382 175.246 176.600 0.045 0.000 0.879 146 E CA -0.665 55.683 56.400 -0.088 0.000 0.762 146 E CB 1.670 31.358 29.700 -0.019 0.000 1.166 146 E HN 0.710 nan 8.360 nan 0.000 0.415 147 I N 4.809 125.451 120.570 0.120 0.000 2.331 147 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 147 I C 0.028 176.356 176.117 0.351 0.000 0.998 147 I CA -0.346 61.051 61.300 0.161 0.000 1.267 147 I CB 1.267 39.322 38.000 0.092 0.000 1.386 147 I HN 0.493 nan 8.210 nan 0.000 0.476 148 M N 7.145 126.905 119.600 0.265 0.000 2.093 148 M HA 0.400 4.878 4.480 -0.002 0.000 0.297 148 M C -1.629 174.684 176.300 0.023 0.000 0.938 148 M CA -0.950 54.423 55.300 0.122 0.000 0.920 148 M CB 1.022 33.793 32.600 0.285 0.000 1.517 148 M HN 0.311 nan 8.290 nan 0.000 0.427 149 L N 4.085 125.293 121.223 -0.025 0.000 2.331 149 L HA 0.632 4.970 4.340 -0.002 0.000 0.278 149 L C 0.003 176.815 176.870 -0.098 0.000 1.106 149 L CA 0.019 54.849 54.840 -0.017 0.000 0.824 149 L CB 0.911 42.988 42.059 0.030 0.000 1.142 149 L HN 0.761 nan 8.230 nan 0.000 0.443 150 A N 4.527 127.306 122.820 -0.067 0.000 2.355 150 A HA 0.722 5.041 4.320 -0.002 0.000 0.317 150 A C -0.412 177.119 177.584 -0.087 0.000 1.094 150 A CA -0.754 51.225 52.037 -0.097 0.000 0.764 150 A CB 0.881 19.840 19.000 -0.070 0.000 1.230 150 A HN 0.639 nan 8.150 nan 0.000 0.448 151 K N 2.049 122.393 120.400 -0.092 0.000 2.265 151 K HA 0.572 4.891 4.320 -0.002 0.000 0.267 151 K C -1.179 175.365 176.600 -0.094 0.000 0.994 151 K CA -0.033 56.206 56.287 -0.079 0.000 0.860 151 K CB 1.635 34.102 32.500 -0.056 0.000 1.099 151 K HN 0.641 nan 8.250 nan 0.000 0.448 152 I N 5.532 126.031 120.570 -0.118 0.000 2.339 152 I HA 0.262 4.431 4.170 -0.002 0.000 0.290 152 I C -2.168 173.910 176.117 -0.064 0.000 0.994 152 I CA -2.618 58.614 61.300 -0.114 0.000 1.191 152 I CB 1.385 39.266 38.000 -0.198 0.000 1.343 152 I HN 0.289 nan 8.210 nan 0.000 0.458 153 P HA 0.082 nan 4.420 nan 0.000 0.272 153 P C 0.318 177.615 177.300 -0.004 0.000 1.230 153 P CA -0.121 62.968 63.100 -0.019 0.000 0.788 153 P CB 0.562 32.252 31.700 -0.016 0.000 0.949 154 G N 0.792 109.597 108.800 0.007 0.000 2.631 154 G HA2 0.056 4.014 3.960 -0.002 0.000 0.271 154 G HA3 0.056 4.014 3.960 -0.002 0.000 0.271 154 G C -0.344 174.565 174.900 0.015 0.000 1.302 154 G CA -0.719 44.392 45.100 0.019 0.000 1.002 154 G HN 0.719 nan 8.290 nan 0.000 0.519 155 N N -1.402 117.309 118.700 0.019 0.000 2.716 155 N HA -0.127 4.612 4.740 -0.002 0.000 0.250 155 N C 0.946 176.464 175.510 0.015 0.000 1.033 155 N CA 1.255 54.314 53.050 0.015 0.000 0.727 155 N CB -1.103 37.390 38.487 0.011 0.000 0.950 155 N HN 1.744 nan 8.380 nan 0.000 0.541 156 G N -2.491 106.321 108.800 0.020 0.000 2.148 156 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.203 156 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.203 156 G C 0.447 175.358 174.900 0.017 0.000 0.993 156 G CA -0.117 44.995 45.100 0.020 0.000 0.661 156 G HN 0.903 nan 8.290 nan 0.000 0.518 157 G N -0.133 108.674 108.800 0.011 0.000 2.321 157 G HA2 0.405 4.364 3.960 -0.002 0.000 0.237 157 G HA3 0.405 4.364 3.960 -0.002 0.000 0.237 157 G C -0.081 174.823 174.900 0.007 0.000 1.282 157 G CA 0.947 46.047 45.100 -0.001 0.000 0.886 157 G HN 0.749 nan 8.290 nan 0.000 0.528 158 E N 1.531 121.736 120.200 0.009 0.000 2.291 158 E HA 0.341 4.689 4.350 -0.002 0.000 0.276 158 E C -0.838 175.786 176.600 0.039 0.000 0.896 158 E CA -0.978 55.441 56.400 0.032 0.000 0.774 158 E CB 1.297 31.021 29.700 0.041 0.000 1.227 158 E HN 0.360 nan 8.360 nan 0.000 0.413 159 M N 6.574 126.214 119.600 0.067 0.000 2.108 159 M HA 0.379 4.858 4.480 -0.002 0.000 0.347 159 M C -2.505 173.891 176.300 0.159 0.000 1.326 159 M CA -2.695 52.669 55.300 0.107 0.000 1.126 159 M CB 0.495 33.191 32.600 0.161 0.000 1.606 159 M HN 0.237 nan 8.290 nan 0.000 0.462 160 P HA -0.019 nan 4.420 nan 0.000 0.269 160 P C -0.769 176.714 177.300 0.306 0.000 1.217 160 P CA 0.098 63.304 63.100 0.176 0.000 0.783 160 P CB 0.154 31.922 31.700 0.113 0.000 0.898 161 F N 3.904 123.899 119.950 0.075 0.000 2.504 161 F HA 0.150 4.675 4.527 -0.002 0.000 0.369 161 F C 1.201 176.998 175.800 -0.006 0.000 1.082 161 F CA 0.636 58.626 58.000 -0.018 0.000 1.216 161 F CB 0.187 39.167 39.000 -0.033 0.000 1.108 161 F HN 0.425 nan 8.300 nan 0.000 0.554 162 H N 3.858 122.593 119.070 -0.559 0.000 2.933 162 H HA 0.550 5.105 4.556 -0.002 0.000 0.310 162 H C -1.875 173.030 175.328 -0.705 0.000 1.351 162 H CA -1.335 54.426 56.048 -0.478 0.000 1.137 162 H CB 1.612 31.216 29.762 -0.263 0.000 1.853 162 H HN 0.577 nan 8.280 nan 0.000 0.539 163 K N 0.001 120.158 120.400 -0.406 0.000 2.509 163 K HA 0.602 4.920 4.320 -0.002 0.000 0.266 163 K C -1.599 174.896 176.600 -0.174 0.000 0.987 163 K CA -0.862 55.154 56.287 -0.451 0.000 0.868 163 K CB 2.733 35.064 32.500 -0.282 0.000 1.421 163 K HN 0.907 nan 8.250 nan 0.000 0.444 164 H N -1.787 117.341 119.070 0.097 0.000 3.014 164 H HA 0.318 4.873 4.556 -0.002 0.000 0.337 164 H C 0.037 175.420 175.328 0.091 0.000 1.320 164 H CA -1.262 54.846 56.048 0.100 0.000 1.128 164 H CB 0.878 30.725 29.762 0.141 0.000 1.862 164 H HN 0.720 nan 8.280 nan 0.000 0.536 165 R N 0.639 121.283 120.500 0.240 0.000 2.148 165 R HA 0.009 4.348 4.340 -0.002 0.000 0.227 165 R C -0.670 175.762 176.300 0.219 0.000 1.103 165 R CA 0.734 56.937 56.100 0.171 0.000 0.983 165 R CB -0.737 29.620 30.300 0.095 0.000 0.874 165 R HN 0.489 nan 8.270 nan 0.000 0.451 166 N N 2.527 121.375 118.700 0.248 0.000 2.447 166 N HA -0.052 4.686 4.740 -0.002 0.000 0.263 166 N C -0.672 175.055 175.510 0.362 0.000 1.226 166 N CA 0.086 53.279 53.050 0.238 0.000 0.906 166 N CB 0.609 39.153 38.487 0.094 0.000 1.060 166 N HN 0.265 nan 8.380 nan 0.000 0.468 167 E N 1.440 121.822 120.200 0.303 0.000 2.415 167 E HA -0.057 4.292 4.350 -0.002 0.000 0.262 167 E C -0.664 176.092 176.600 0.261 0.000 1.038 167 E CA 0.046 56.622 56.400 0.293 0.000 0.921 167 E CB 0.555 30.453 29.700 0.330 0.000 0.950 167 E HN 0.489 nan 8.360 nan 0.000 0.438 168 Q N 4.474 124.355 119.800 0.135 0.000 2.263 168 Q HA 0.381 4.720 4.340 -0.002 0.000 0.262 168 Q C -1.377 174.552 176.000 -0.119 0.000 0.984 168 Q CA -0.585 55.164 55.803 -0.090 0.000 0.813 168 Q CB 1.029 29.700 28.738 -0.113 0.000 1.299 168 Q HN 0.661 nan 8.270 nan 0.000 0.428 169 I N -0.169 120.215 120.570 -0.309 0.000 2.785 169 I HA 1.026 5.195 4.170 -0.002 0.000 0.302 169 I C -0.593 174.930 176.117 -0.991 0.000 1.069 169 I CA -0.764 60.107 61.300 -0.714 0.000 1.045 169 I CB 2.474 40.095 38.000 -0.631 0.000 1.236 169 I HN 0.606 nan 8.210 nan 0.000 0.429 170 G N 3.894 111.682 108.800 -1.686 0.000 2.649 170 G HA2 0.693 4.652 3.960 -0.002 0.000 0.290 170 G HA3 0.693 4.652 3.960 -0.002 0.000 0.290 170 G C -2.174 172.298 174.900 -0.713 0.000 1.426 170 G CA -0.768 43.696 45.100 -1.060 0.000 0.794 170 G HN 0.877 nan 8.290 nan 0.000 0.483 171 I N -0.408 120.018 120.570 -0.240 0.000 2.644 171 I HA 0.481 4.650 4.170 -0.002 0.000 0.291 171 I C -0.401 175.719 176.117 0.004 0.000 1.180 171 I CA -0.758 60.467 61.300 -0.125 0.000 1.040 171 I CB 1.652 39.534 38.000 -0.196 0.000 1.255 171 I HN 0.776 nan 8.210 nan 0.000 0.422 172 C N 7.762 127.094 119.300 0.053 0.000 2.632 172 C HA 0.483 4.942 4.460 -0.002 0.000 0.415 172 C C 1.238 176.160 174.990 -0.113 0.000 1.332 172 C CA -0.244 58.841 59.018 0.112 0.000 1.874 172 C CB -0.995 26.815 27.740 0.117 0.000 2.596 172 C HN 0.687 nan 8.230 nan 0.000 0.590 173 I N 3.997 124.556 120.570 -0.018 0.000 3.966 173 I HA 0.584 4.752 4.170 -0.002 0.000 0.324 173 I C 0.405 176.719 176.117 0.328 0.000 1.517 173 I CA 0.038 61.295 61.300 -0.073 0.000 1.117 173 I CB -0.175 37.794 38.000 -0.052 0.000 1.190 173 I HN 0.779 nan 8.210 nan 0.000 0.466 174 G N -0.258 108.731 108.800 0.315 0.000 2.498 174 G HA2 0.500 4.458 3.960 -0.002 0.000 0.301 174 G HA3 0.500 4.458 3.960 -0.002 0.000 0.301 174 G C -0.194 174.844 174.900 0.230 0.000 1.577 174 G CA 0.049 45.323 45.100 0.289 0.000 0.868 174 G HN 0.704 nan 8.290 nan 0.000 0.599 175 G N -0.044 108.868 108.800 0.185 0.000 2.547 175 G HA2 0.501 4.460 3.960 -0.002 0.000 0.271 175 G HA3 0.501 4.460 3.960 -0.002 0.000 0.271 175 G C 0.680 175.687 174.900 0.179 0.000 1.209 175 G CA 0.926 46.119 45.100 0.154 0.000 0.959 175 G HN 2.641 nan 8.290 nan 0.000 0.563 176 G N -2.170 106.749 108.800 0.200 0.000 2.601 176 G HA2 0.927 4.886 3.960 -0.002 0.000 0.291 176 G HA3 0.927 4.886 3.960 -0.002 0.000 0.291 176 G C -1.076 173.976 174.900 0.252 0.000 1.456 176 G CA 0.426 45.616 45.100 0.150 0.000 0.804 176 G HN 2.367 nan 8.290 nan 0.000 0.499 177 Y N -1.908 118.413 120.300 0.035 0.000 2.814 177 Y HA 0.672 5.221 4.550 -0.002 0.000 0.348 177 Y C -1.892 174.020 175.900 0.020 0.000 1.245 177 Y CA -1.599 56.519 58.100 0.030 0.000 1.086 177 Y CB 0.599 39.083 38.460 0.041 0.000 1.373 177 Y HN 0.429 nan 8.280 nan 0.000 0.451 178 D N 1.924 122.400 120.400 0.126 0.000 2.232 178 D HA 0.487 5.126 4.640 -0.002 0.000 0.242 178 D C -1.019 175.345 176.300 0.106 0.000 1.093 178 D CA -0.060 53.948 54.000 0.013 0.000 0.845 178 D CB 1.665 42.493 40.800 0.046 0.000 1.124 178 D HN 0.721 nan 8.370 nan 0.000 0.467 179 M N 1.581 121.181 119.600 0.000 0.000 2.393 179 M HA 0.467 4.946 4.480 -0.002 0.000 0.316 179 M C -1.220 175.224 176.300 0.239 0.000 1.087 179 M CA -0.061 55.343 55.300 0.175 0.000 0.937 179 M CB 2.016 34.737 32.600 0.202 0.000 1.668 179 M HN 0.110 nan 8.290 nan 0.000 0.438 180 T N 4.160 118.884 114.554 0.283 0.000 2.812 180 T HA 0.715 5.063 4.350 -0.002 0.000 0.282 180 T C -1.266 173.637 174.700 0.339 0.000 0.990 180 T CA -0.595 61.694 62.100 0.315 0.000 0.960 180 T CB 1.320 70.314 68.868 0.209 0.000 0.948 180 T HN 0.510 nan 8.240 nan 0.000 0.438 181 V N 4.095 124.175 119.914 0.276 0.000 2.487 181 V HA 0.424 4.543 4.120 -0.002 0.000 0.298 181 V C 0.619 176.655 176.094 -0.098 0.000 1.028 181 V CA -0.762 61.488 62.300 -0.083 0.000 0.860 181 V CB 1.350 32.829 31.823 -0.573 0.000 0.991 181 V HN 0.943 nan 8.190 nan 0.000 0.427 182 E N 3.412 123.593 120.200 -0.032 0.000 3.360 182 E HA -0.306 4.042 4.350 -0.002 0.000 0.397 182 E C 1.463 178.211 176.600 0.246 0.000 1.549 182 E CA 1.926 58.401 56.400 0.125 0.000 1.539 182 E CB -1.118 28.590 29.700 0.012 0.000 1.621 182 E HN 1.030 nan 8.360 nan 0.000 0.465 183 G N 0.116 109.060 108.800 0.240 0.000 3.314 183 G HA2 0.263 4.222 3.960 -0.002 0.000 0.238 183 G HA3 0.263 4.222 3.960 -0.002 0.000 0.238 183 G C 0.119 175.132 174.900 0.188 0.000 1.184 183 G CA 0.517 45.724 45.100 0.179 0.000 0.806 183 G HN 0.374 nan 8.290 nan 0.000 0.536 184 C N 1.182 120.647 119.300 0.275 0.000 2.364 184 C HA 0.748 5.206 4.460 -0.002 0.000 0.324 184 C C -0.011 175.149 174.990 0.283 0.000 1.234 184 C CA -0.355 58.847 59.018 0.306 0.000 1.417 184 C CB 0.506 28.553 27.740 0.511 0.000 2.101 184 C HN 0.139 nan 8.230 nan 0.000 0.466 185 T N 4.868 119.483 114.554 0.103 0.000 2.824 185 T HA 0.658 5.007 4.350 -0.002 0.000 0.280 185 T C -0.600 173.989 174.700 -0.185 0.000 0.995 185 T CA -0.333 61.768 62.100 0.001 0.000 1.009 185 T CB 1.545 70.403 68.868 -0.017 0.000 0.955 185 T HN 0.602 nan 8.240 nan 0.000 0.452 186 V N 2.674 122.343 119.914 -0.409 0.000 2.876 186 V HA 0.345 4.464 4.120 -0.002 0.000 0.312 186 V C -0.405 175.470 176.094 -0.364 0.000 1.085 186 V CA -1.031 60.957 62.300 -0.520 0.000 0.945 186 V CB 2.325 33.502 31.823 -1.076 0.000 1.017 186 V HN 0.870 nan 8.190 nan 0.000 0.428 187 E N 4.512 124.556 120.200 -0.260 0.000 2.052 187 E HA 0.290 4.638 4.350 -0.002 0.000 0.283 187 E C -0.561 175.895 176.600 -0.241 0.000 1.071 187 E CA -0.454 55.824 56.400 -0.205 0.000 0.851 187 E CB 0.704 30.332 29.700 -0.120 0.000 1.066 187 E HN 0.413 nan 8.360 nan 0.000 0.396 188 M N 2.774 122.164 119.600 -0.350 0.000 2.239 188 M HA 0.163 4.642 4.480 -0.002 0.000 0.348 188 M C 0.163 176.350 176.300 -0.189 0.000 1.239 188 M CA 0.685 55.779 55.300 -0.342 0.000 1.114 188 M CB 0.003 32.173 32.600 -0.718 0.000 1.641 188 M HN 0.286 nan 8.290 nan 0.000 0.453 189 K N 1.054 121.407 120.400 -0.079 0.000 2.378 189 K HA 0.486 4.805 4.320 -0.002 0.000 0.244 189 K C -0.830 175.820 176.600 0.083 0.000 1.039 189 K CA -0.853 55.448 56.287 0.023 0.000 0.863 189 K CB 1.627 34.148 32.500 0.034 0.000 1.326 189 K HN 0.414 nan 8.250 nan 0.000 0.460 190 F N 1.272 121.229 119.950 0.012 0.000 2.580 190 F HA 0.062 4.587 4.527 -0.002 0.000 0.398 190 F C 1.179 176.988 175.800 0.015 0.000 1.023 190 F CA 2.133 60.151 58.000 0.030 0.000 1.188 190 F CB -0.063 38.958 39.000 0.035 0.000 1.005 190 F HN 0.811 nan 8.300 nan 0.000 0.546 191 G N 2.889 111.364 108.800 -0.542 0.000 2.194 191 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.236 191 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.236 191 G C 0.322 175.154 174.900 -0.114 0.000 0.987 191 G CA 0.052 44.957 45.100 -0.325 0.000 0.635 191 G HN 0.841 nan 8.290 nan 0.000 0.520 192 T N 1.674 116.192 114.554 -0.060 0.000 2.851 192 T HA 0.598 4.946 4.350 -0.002 0.000 0.298 192 T C 0.501 175.248 174.700 0.078 0.000 0.977 192 T CA 0.709 62.828 62.100 0.033 0.000 1.126 192 T CB 1.634 70.514 68.868 0.021 0.000 0.916 192 T HN 1.354 nan 8.240 nan 0.000 0.529 193 A N 3.378 126.284 122.820 0.143 0.000 2.324 193 A HA 0.761 5.080 4.320 -0.002 0.000 0.330 193 A C -0.860 176.850 177.584 0.209 0.000 1.165 193 A CA -0.898 51.172 52.037 0.055 0.000 0.813 193 A CB 0.617 19.648 19.000 0.051 0.000 1.197 193 A HN 0.876 nan 8.150 nan 0.000 0.484 194 Y N -0.959 119.317 120.300 -0.039 0.000 2.524 194 Y HA 0.829 5.378 4.550 -0.002 0.000 0.344 194 Y C -1.601 174.101 175.900 -0.330 0.000 1.012 194 Y CA -2.341 55.699 58.100 -0.101 0.000 1.068 194 Y CB 1.234 39.602 38.460 -0.154 0.000 1.249 194 Y HN 0.398 nan 8.280 nan 0.000 0.468 195 F N 2.032 121.961 119.950 -0.036 0.000 2.553 195 F HA 0.539 5.065 4.527 -0.002 0.000 0.335 195 F C -0.988 174.823 175.800 0.017 0.000 1.148 195 F CA -0.761 57.219 58.000 -0.034 0.000 0.963 195 F CB 1.597 40.582 39.000 -0.024 0.000 1.217 195 F HN 0.613 nan 8.300 nan 0.000 0.441 196 C N 3.352 122.723 119.300 0.119 0.000 2.271 196 C HA 0.405 4.864 4.460 -0.002 0.000 0.323 196 C C 0.390 175.415 174.990 0.058 0.000 1.245 196 C CA -0.989 58.019 59.018 -0.017 0.000 1.548 196 C CB 0.115 27.694 27.740 -0.269 0.000 2.214 196 C HN 0.644 nan 8.230 nan 0.000 0.477 197 E N 2.895 123.149 120.200 0.089 0.000 2.410 197 E HA 0.159 4.508 4.350 -0.002 0.000 0.255 197 E C -2.176 174.476 176.600 0.087 0.000 1.194 197 E CA -1.334 55.126 56.400 0.100 0.000 0.955 197 E CB 0.092 29.851 29.700 0.098 0.000 0.988 197 E HN 0.369 nan 8.360 nan 0.000 0.461 198 P HA -0.019 nan 4.420 nan 0.000 0.262 198 P C -0.337 177.005 177.300 0.069 0.000 1.182 198 P CA 0.747 63.919 63.100 0.120 0.000 0.761 198 P CB 0.328 32.094 31.700 0.110 0.000 0.795 199 R N -0.415 120.117 120.500 0.053 0.000 3.936 199 R HA -0.191 4.148 4.340 -0.002 0.000 0.366 199 R C -0.319 175.944 176.300 -0.063 0.000 1.158 199 R CA 0.735 56.828 56.100 -0.012 0.000 0.969 199 R CB -1.963 28.343 30.300 0.011 0.000 1.504 199 R HN 0.620 nan 8.270 nan 0.000 0.538 200 E N 1.658 121.816 120.200 -0.071 0.000 2.194 200 E HA 0.084 4.433 4.350 -0.002 0.000 0.284 200 E C -0.282 176.193 176.600 -0.210 0.000 1.035 200 E CA -0.585 55.735 56.400 -0.133 0.000 0.836 200 E CB 0.704 30.310 29.700 -0.156 0.000 1.070 200 E HN 0.034 nan 8.360 nan 0.000 0.401 201 D N 3.754 123.937 120.400 -0.361 0.000 2.443 201 D HA 0.026 4.665 4.640 -0.002 0.000 0.239 201 D C 0.133 175.962 176.300 -0.785 0.000 1.136 201 D CA 0.858 54.375 54.000 -0.805 0.000 0.879 201 D CB 0.532 40.682 40.800 -1.083 0.000 1.195 201 D HN 0.546 nan 8.370 nan 0.000 0.443 202 H N -1.540 116.864 119.070 -1.110 0.000 3.003 202 H HA 0.650 5.205 4.556 -0.002 0.000 0.327 202 H C -0.588 174.550 175.328 -0.316 0.000 1.353 202 H CA -1.068 54.660 56.048 -0.533 0.000 1.142 202 H CB 1.204 30.696 29.762 -0.451 0.000 1.864 202 H HN 0.569 nan 8.280 nan 0.000 0.529 203 G N -0.650 108.245 108.800 0.160 0.000 2.430 203 G HA2 0.683 4.642 3.960 -0.002 0.000 0.300 203 G HA3 0.683 4.642 3.960 -0.002 0.000 0.300 203 G C -2.025 173.017 174.900 0.237 0.000 1.330 203 G CA -0.207 45.032 45.100 0.232 0.000 0.813 203 G HN 1.071 nan 8.290 nan 0.000 0.487 204 A N -0.653 122.293 122.820 0.210 0.000 2.566 204 A HA 0.794 5.112 4.320 -0.002 0.000 0.297 204 A C -1.608 176.072 177.584 0.160 0.000 1.059 204 A CA -0.369 51.802 52.037 0.222 0.000 0.691 204 A CB 1.504 20.616 19.000 0.186 0.000 1.282 204 A HN 1.713 nan 8.150 nan 0.000 0.401 205 I N 1.807 122.484 120.570 0.177 0.000 2.534 205 I HA 0.410 4.579 4.170 -0.002 0.000 0.288 205 I C -1.210 174.994 176.117 0.145 0.000 1.077 205 I CA -0.616 60.753 61.300 0.115 0.000 1.051 205 I CB 1.902 39.949 38.000 0.078 0.000 1.234 205 I HN 0.662 nan 8.210 nan 0.000 0.425 206 N N 7.081 125.840 118.700 0.098 0.000 2.558 206 N HA 0.269 5.008 4.740 -0.002 0.000 0.233 206 N C 0.243 175.797 175.510 0.073 0.000 1.038 206 N CA -0.522 52.597 53.050 0.114 0.000 0.934 206 N CB 0.618 39.144 38.487 0.066 0.000 1.175 206 N HN 0.615 nan 8.380 nan 0.000 0.512 207 R N 1.003 121.546 120.500 0.072 0.000 2.334 207 R HA 0.132 4.471 4.340 -0.002 0.000 0.220 207 R C 0.770 177.095 176.300 0.041 0.000 0.917 207 R CA -0.422 55.705 56.100 0.045 0.000 1.073 207 R CB -0.236 30.085 30.300 0.034 0.000 1.056 207 R HN 0.452 nan 8.270 nan 0.000 0.506 208 S N 1.010 116.742 115.700 0.053 0.000 2.634 208 S HA 0.026 4.495 4.470 -0.002 0.000 0.261 208 S C 0.925 175.546 174.600 0.035 0.000 1.271 208 S CA -0.531 57.696 58.200 0.045 0.000 0.985 208 S CB 1.293 64.528 63.200 0.058 0.000 0.968 208 S HN 0.253 nan 8.310 nan 0.000 0.568 209 E N 0.864 121.082 120.200 0.029 0.000 2.107 209 E HA 0.111 4.460 4.350 -0.002 0.000 0.191 209 E C 0.147 176.761 176.600 0.023 0.000 0.982 209 E CA 1.197 57.611 56.400 0.023 0.000 0.809 209 E CB -0.441 29.270 29.700 0.019 0.000 0.756 209 E HN 0.647 nan 8.360 nan 0.000 0.459 210 K N 0.828 121.246 120.400 0.031 0.000 2.185 210 K HA 0.231 4.549 4.320 -0.002 0.000 0.240 210 K C 0.091 176.712 176.600 0.035 0.000 0.983 210 K CA -0.786 55.519 56.287 0.030 0.000 0.873 210 K CB 1.379 33.899 32.500 0.034 0.000 1.118 210 K HN 0.161 nan 8.250 nan 0.000 0.441 211 E N 0.611 120.826 120.200 0.026 0.000 2.404 211 E HA 0.100 4.449 4.350 -0.002 0.000 0.261 211 E C -0.827 175.796 176.600 0.038 0.000 1.074 211 E CA -0.462 55.949 56.400 0.019 0.000 0.917 211 E CB 0.919 30.622 29.700 0.004 0.000 0.965 211 E HN 0.516 nan 8.360 nan 0.000 0.433 212 S N 1.706 117.418 115.700 0.020 0.000 2.599 212 S HA 0.619 5.088 4.470 -0.002 0.000 0.294 212 S C -0.880 173.722 174.600 0.003 0.000 1.094 212 S CA -1.148 57.089 58.200 0.062 0.000 0.931 212 S CB 1.668 64.971 63.200 0.172 0.000 1.093 212 S HN 0.532 nan 8.310 nan 0.000 0.488 213 K N 0.978 121.416 120.400 0.064 0.000 2.371 213 K HA 0.755 5.073 4.320 -0.002 0.000 0.251 213 K C -1.048 175.593 176.600 0.069 0.000 0.934 213 K CA -0.507 55.802 56.287 0.037 0.000 0.798 213 K CB 2.214 34.753 32.500 0.065 0.000 1.204 213 K HN 0.878 nan 8.250 nan 0.000 0.427 214 S N 1.263 116.979 115.700 0.028 0.000 2.564 214 S HA 0.616 5.084 4.470 -0.002 0.000 0.274 214 S C -0.686 173.932 174.600 0.029 0.000 1.124 214 S CA -0.970 57.274 58.200 0.073 0.000 0.869 214 S CB 0.853 64.136 63.200 0.140 0.000 1.105 214 S HN 0.453 nan 8.310 nan 0.000 0.472 215 I N 2.356 122.930 120.570 0.006 0.000 2.339 215 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 215 I C -0.634 175.444 176.117 -0.065 0.000 0.994 215 I CA -0.637 60.643 61.300 -0.033 0.000 1.191 215 I CB 1.179 39.130 38.000 -0.082 0.000 1.343 215 I HN 0.566 nan 8.210 nan 0.000 0.458 216 N N 8.058 126.727 118.700 -0.052 0.000 2.346 216 N HA 0.575 5.314 4.740 -0.002 0.000 0.289 216 N C -1.010 174.343 175.510 -0.261 0.000 1.027 216 N CA -0.437 52.531 53.050 -0.137 0.000 0.864 216 N CB 2.874 41.359 38.487 -0.003 0.000 1.370 216 N HN 0.417 nan 8.380 nan 0.000 0.481 217 I N 2.080 122.375 120.570 -0.459 0.000 2.418 217 I HA 0.399 4.568 4.170 -0.002 0.000 0.287 217 I C -0.828 174.826 176.117 -0.772 0.000 1.008 217 I CA -0.680 60.310 61.300 -0.517 0.000 1.104 217 I CB 1.012 38.731 38.000 -0.468 0.000 1.264 217 I HN 0.230 nan 8.210 nan 0.000 0.438 218 F N 5.897 125.556 119.950 -0.485 0.000 2.415 218 F HA 0.500 5.025 4.527 -0.002 0.000 0.348 218 F C -0.389 175.058 175.800 -0.589 0.000 1.119 218 F CA -0.455 57.322 58.000 -0.373 0.000 1.069 218 F CB 0.994 39.872 39.000 -0.203 0.000 1.124 218 F HN 0.183 nan 8.300 nan 0.000 0.472 219 F N 4.532 124.579 119.950 0.161 0.000 2.460 219 F HA 0.495 5.021 4.527 -0.002 0.000 0.341 219 F C -2.327 173.558 175.800 0.142 0.000 1.130 219 F CA -2.532 55.564 58.000 0.161 0.000 0.962 219 F CB 1.102 40.221 39.000 0.197 0.000 1.171 219 F HN 0.232 nan 8.300 nan 0.000 0.436 220 P HA 0.336 nan 4.420 nan 0.000 0.293 220 P C -2.754 174.561 177.300 0.024 0.000 1.304 220 P CA -2.006 61.192 63.100 0.162 0.000 0.767 220 P CB 0.077 31.850 31.700 0.121 0.000 1.247 221 P HA 0.088 nan 4.420 nan 0.000 0.266 221 P C 0.594 177.719 177.300 -0.292 0.000 1.193 221 P CA 0.345 63.336 63.100 -0.182 0.000 0.770 221 P CB 0.460 32.026 31.700 -0.224 0.000 0.836 222 R N 1.656 121.834 120.500 -0.537 0.000 2.167 222 R HA 0.085 4.424 4.340 -0.002 0.000 0.195 222 R C 1.172 176.946 176.300 -0.876 0.000 1.027 222 R CA 0.612 56.231 56.100 -0.801 0.000 1.114 222 R CB -0.186 29.315 30.300 -1.331 0.000 1.075 222 R HN 0.349 nan 8.270 nan 0.000 0.538 223 Y N 0.487 120.468 120.300 -0.532 0.000 2.343 223 Y HA 0.265 4.813 4.550 -0.002 0.000 0.294 223 Y C 0.369 176.000 175.900 -0.448 0.000 1.122 223 Y CA 0.300 58.117 58.100 -0.471 0.000 1.173 223 Y CB 0.367 38.516 38.460 -0.518 0.000 1.077 223 Y HN -0.054 nan 8.280 nan 0.000 0.542 224 N N 1.737 120.181 118.700 -0.427 0.000 2.816 224 N HA 0.252 4.991 4.740 -0.002 0.000 0.236 224 N C -0.543 174.762 175.510 -0.341 0.000 1.076 224 N CA -0.124 52.700 53.050 -0.376 0.000 0.902 224 N CB 1.019 39.167 38.487 -0.565 0.000 1.149 224 N HN 0.218 nan 8.380 nan 0.000 0.506 225 R N 0.000 120.358 120.500 -0.237 0.000 2.786 225 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 225 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 225 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535