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 1jhk_1_H DATA FIRST_RESID 2 DATA SEQUENCE IQLVQSGPEL KKPGETVRIS cKASDYXXXT SGMQWVQQMP GKGLKWIGWL DATA SEQUENCE TQSGVPEYAE DFKGRFAFSL EXXXTTAYLQ LKNEDTATYF cATWGGNSXA DATA SEQUENCE YWGQGTTLTV SSAKTTPPSV YPLAPGXXXX TNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.967 176.117 -0.250 0.000 1.063 2 I CA 0.000 61.106 61.300 -0.324 0.000 1.566 2 I CB 0.000 37.603 38.000 -0.662 0.000 1.214 3 Q N 6.459 126.163 119.800 -0.160 0.000 2.377 3 Q HA 0.629 4.969 4.340 -0.001 0.000 0.279 3 Q C -1.813 174.159 176.000 -0.047 0.000 1.049 3 Q CA -0.887 54.875 55.803 -0.067 0.000 0.825 3 Q CB 3.318 32.038 28.738 -0.031 0.000 1.401 3 Q HN 0.516 nan 8.270 nan 0.000 0.404 4 L N 1.830 123.051 121.223 -0.003 0.000 2.333 4 L HA 0.670 5.010 4.340 -0.001 0.000 0.280 4 L C -0.875 175.998 176.870 0.004 0.000 1.004 4 L CA -1.006 53.823 54.840 -0.017 0.000 0.820 4 L CB 1.773 43.818 42.059 -0.023 0.000 1.247 4 L HN 0.314 nan 8.230 nan 0.000 0.416 5 V N 3.151 123.057 119.914 -0.013 0.000 2.555 5 V HA 0.442 4.562 4.120 -0.001 0.000 0.302 5 V C -0.286 175.807 176.094 -0.001 0.000 1.038 5 V CA -0.629 61.673 62.300 0.004 0.000 0.887 5 V CB 1.999 33.822 31.823 0.000 0.000 0.991 5 V HN 0.754 nan 8.190 nan 0.000 0.434 6 Q N 1.333 121.148 119.800 0.025 0.000 2.351 6 Q HA 0.572 4.912 4.340 -0.001 0.000 0.273 6 Q C -0.208 175.818 176.000 0.044 0.000 1.077 6 Q CA -0.718 55.110 55.803 0.042 0.000 0.843 6 Q CB 2.237 31.017 28.738 0.070 0.000 1.367 6 Q HN 0.884 nan 8.270 nan 0.000 0.449 7 S N -0.185 115.549 115.700 0.057 0.000 2.579 7 S HA 0.380 4.850 4.470 -0.001 0.000 0.275 7 S C 0.632 175.259 174.600 0.044 0.000 1.345 7 S CA -0.450 57.779 58.200 0.049 0.000 1.031 7 S CB 0.638 63.876 63.200 0.063 0.000 0.892 7 S HN 0.728 nan 8.310 nan 0.000 0.529 8 G N 1.523 110.341 108.800 0.030 0.000 2.661 8 G HA2 0.381 4.341 3.960 -0.001 0.000 0.272 8 G HA3 0.381 4.341 3.960 -0.001 0.000 0.272 8 G C -2.187 172.727 174.900 0.022 0.000 1.296 8 G CA -1.204 43.908 45.100 0.021 0.000 0.998 8 G HN 0.708 nan 8.290 nan 0.000 0.553 9 P HA 0.113 nan 4.420 nan 0.000 0.270 9 P C -0.633 176.675 177.300 0.012 0.000 1.221 9 P CA 0.398 63.504 63.100 0.011 0.000 0.788 9 P CB 0.819 32.514 31.700 -0.009 0.000 0.904 10 E N 0.287 120.499 120.200 0.020 0.000 2.340 10 E HA 0.508 4.858 4.350 -0.001 0.000 0.273 10 E C -1.170 175.446 176.600 0.025 0.000 0.891 10 E CA -0.813 55.598 56.400 0.019 0.000 0.757 10 E CB 2.286 31.997 29.700 0.018 0.000 1.231 10 E HN 0.270 nan 8.360 nan 0.000 0.439 11 L N 2.424 123.663 121.223 0.026 0.000 2.441 11 L HA 0.446 4.785 4.340 -0.001 0.000 0.270 11 L C -1.366 175.539 176.870 0.058 0.000 0.973 11 L CA -0.322 54.548 54.840 0.049 0.000 0.842 11 L CB 0.894 42.978 42.059 0.041 0.000 1.239 11 L HN 0.257 nan 8.230 nan 0.000 0.406 12 K N 3.729 124.172 120.400 0.072 0.000 2.444 12 K HA 0.567 4.886 4.320 -0.001 0.000 0.252 12 K C -1.043 175.601 176.600 0.072 0.000 0.993 12 K CA -0.907 55.410 56.287 0.051 0.000 0.847 12 K CB 2.279 34.789 32.500 0.016 0.000 1.340 12 K HN 0.468 nan 8.250 nan 0.000 0.446 13 K N 1.439 121.867 120.400 0.046 0.000 2.098 13 K HA 0.367 4.687 4.320 -0.001 0.000 0.258 13 K C -2.457 174.157 176.600 0.024 0.000 0.973 13 K CA -1.940 54.372 56.287 0.042 0.000 0.898 13 K CB 0.806 33.322 32.500 0.026 0.000 1.057 13 K HN 0.161 nan 8.250 nan 0.000 0.447 14 P HA -0.104 nan 4.420 nan 0.000 0.258 14 P C 0.359 177.656 177.300 -0.005 0.000 1.172 14 P CA 1.187 64.295 63.100 0.013 0.000 0.762 14 P CB 0.302 32.009 31.700 0.011 0.000 0.764 15 G N 1.856 110.647 108.800 -0.016 0.000 2.176 15 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.232 15 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.232 15 G C 0.182 175.056 174.900 -0.043 0.000 0.986 15 G CA -0.295 44.787 45.100 -0.031 0.000 0.643 15 G HN 0.518 nan 8.290 nan 0.000 0.522 16 E N -0.153 120.022 120.200 -0.042 0.000 2.790 16 E HA 0.656 5.006 4.350 -0.001 0.000 0.256 16 E C -0.173 176.377 176.600 -0.083 0.000 1.246 16 E CA -0.261 56.108 56.400 -0.052 0.000 1.041 16 E CB 0.728 30.407 29.700 -0.035 0.000 1.272 16 E HN 0.125 nan 8.360 nan 0.000 0.603 17 T N 0.397 114.897 114.554 -0.089 0.000 2.907 17 T HA 0.495 4.845 4.350 -0.001 0.000 0.292 17 T C -1.272 173.357 174.700 -0.119 0.000 1.043 17 T CA -0.629 61.396 62.100 -0.125 0.000 1.003 17 T CB 1.825 70.619 68.868 -0.123 0.000 1.084 17 T HN 0.190 nan 8.240 nan 0.000 0.483 18 V N 2.438 122.259 119.914 -0.156 0.000 2.888 18 V HA 0.661 4.781 4.120 -0.001 0.000 0.309 18 V C -1.651 174.349 176.094 -0.157 0.000 1.114 18 V CA -0.863 61.356 62.300 -0.135 0.000 0.940 18 V CB 2.106 33.851 31.823 -0.130 0.000 1.021 18 V HN 0.826 nan 8.190 nan 0.000 0.426 19 R N 6.220 126.660 120.500 -0.100 0.000 2.439 19 R HA 0.659 4.998 4.340 -0.001 0.000 0.310 19 R C -1.156 175.156 176.300 0.021 0.000 0.955 19 R CA -0.549 55.515 56.100 -0.061 0.000 0.853 19 R CB 2.071 32.335 30.300 -0.060 0.000 1.171 19 R HN 0.627 nan 8.270 nan 0.000 0.449 20 I N 2.361 122.937 120.570 0.010 0.000 2.354 20 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 20 I C 0.399 176.623 176.117 0.179 0.000 0.989 20 I CA -0.533 60.809 61.300 0.072 0.000 1.188 20 I CB 1.898 39.910 38.000 0.019 0.000 1.342 20 I HN 0.626 nan 8.210 nan 0.000 0.457 21 S N 4.709 120.495 115.700 0.143 0.000 2.617 21 S HA 0.537 5.007 4.470 -0.001 0.000 0.283 21 S C -0.546 174.066 174.600 0.019 0.000 1.189 21 S CA -0.695 57.467 58.200 -0.063 0.000 1.036 21 S CB 1.881 65.000 63.200 -0.136 0.000 1.014 21 S HN 0.756 nan 8.310 nan 0.000 0.522 22 c N 4.055 122.603 118.600 -0.087 0.000 2.789 22 c HA 0.603 5.172 4.570 -0.001 0.000 0.324 22 c C -0.774 173.225 174.090 -0.151 0.000 1.042 22 c CA -0.672 55.603 56.329 -0.089 0.000 1.396 22 c CB -0.632 41.783 42.510 -0.160 0.000 1.870 22 c HN 1.073 nan 8.230 nan 0.000 0.470 23 K N 4.732 125.062 120.400 -0.117 0.000 2.274 23 K HA 0.831 5.151 4.320 -0.001 0.000 0.262 23 K C -0.176 176.382 176.600 -0.071 0.000 0.961 23 K CA -0.248 55.974 56.287 -0.107 0.000 0.833 23 K CB 1.762 34.206 32.500 -0.093 0.000 1.102 23 K HN 0.593 nan 8.250 nan 0.000 0.436 24 A N 1.817 124.600 122.820 -0.062 0.000 2.257 24 A HA 0.314 4.634 4.320 -0.001 0.000 0.289 24 A C 0.855 178.443 177.584 0.007 0.000 1.095 24 A CA -0.353 51.663 52.037 -0.036 0.000 0.836 24 A CB 0.664 19.647 19.000 -0.029 0.000 1.111 24 A HN 0.929 nan 8.150 nan 0.000 0.497 25 S N -0.968 114.733 115.700 0.001 0.000 2.497 25 S HA 0.046 4.516 4.470 -0.001 0.000 0.221 25 S C 0.367 175.005 174.600 0.063 0.000 1.037 25 S CA 0.791 59.006 58.200 0.025 0.000 0.920 25 S CB 0.053 63.242 63.200 -0.019 0.000 0.800 25 S HN 0.668 nan 8.310 nan 0.000 0.505 26 D N 0.573 120.977 120.400 0.007 0.000 2.470 26 D HA 0.205 4.845 4.640 -0.001 0.000 0.238 26 D C 0.622 176.745 176.300 -0.295 0.000 1.054 26 D CA 0.360 54.282 54.000 -0.129 0.000 0.896 26 D CB -0.221 40.466 40.800 -0.189 0.000 1.118 26 D HN 0.581 nan 8.370 nan 0.000 0.497 32 S N 2.345 118.021 115.700 -0.040 0.000 2.167 32 S HA -0.067 4.402 4.470 -0.001 0.000 0.259 32 S C 1.969 176.512 174.600 -0.095 0.000 1.091 32 S CA 1.969 60.107 58.200 -0.104 0.000 2.132 32 S CB -2.330 60.608 63.200 -0.436 0.000 2.144 32 S HN 2.908 nan 8.310 nan 0.000 0.537 33 G N 1.127 109.744 108.800 -0.306 0.000 2.381 33 G HA2 0.475 4.435 3.960 -0.001 0.000 0.672 33 G HA3 0.475 4.435 3.960 -0.001 0.000 0.672 33 G C -0.788 173.770 174.900 -0.570 0.000 1.324 33 G CA 0.048 45.060 45.100 -0.147 0.000 0.975 33 G HN 1.903 nan 8.290 nan 0.000 0.593 34 M N -1.024 118.443 119.600 -0.221 0.000 2.667 34 M HA 0.911 5.390 4.480 -0.001 0.000 0.286 34 M C -0.710 175.610 176.300 0.033 0.000 1.270 34 M CA -0.935 54.172 55.300 -0.323 0.000 0.826 34 M CB 2.343 34.727 32.600 -0.360 0.000 1.743 34 M HN 1.150 nan 8.290 nan 0.000 0.460 35 Q N 0.190 119.922 119.800 -0.113 0.000 2.495 35 Q HA 0.680 5.019 4.340 -0.001 0.000 0.287 35 Q C -2.320 173.360 176.000 -0.533 0.000 1.078 35 Q CA -0.764 54.990 55.803 -0.081 0.000 0.793 35 Q CB 2.143 31.075 28.738 0.323 0.000 1.459 35 Q HN 0.832 nan 8.270 nan 0.000 0.422 36 W N 0.592 121.623 121.300 -0.449 0.000 2.736 36 W HA 0.666 5.326 4.660 -0.000 0.000 0.335 36 W C -1.209 175.173 176.519 -0.228 0.000 1.059 36 W CA -0.528 56.627 57.345 -0.316 0.000 1.226 36 W CB 2.317 31.605 29.460 -0.287 0.000 1.416 36 W HN 0.447 nan 8.180 nan 0.000 0.505 37 V N 2.192 122.212 119.914 0.176 0.000 2.789 37 V HA 0.441 4.560 4.120 -0.001 0.000 0.311 37 V C -0.537 175.730 176.094 0.288 0.000 1.073 37 V CA -1.206 61.229 62.300 0.225 0.000 0.921 37 V CB 1.678 33.703 31.823 0.337 0.000 1.009 37 V HN 0.538 nan 8.190 nan 0.000 0.426 38 Q N 3.070 122.959 119.800 0.148 0.000 2.309 38 Q HA 0.673 5.013 4.340 -0.001 0.000 0.264 38 Q C -1.048 175.012 176.000 0.099 0.000 1.008 38 Q CA -0.625 55.168 55.803 -0.016 0.000 0.853 38 Q CB 2.121 30.840 28.738 -0.032 0.000 1.314 38 Q HN 0.777 nan 8.270 nan 0.000 0.448 39 Q N 4.510 124.323 119.800 0.022 0.000 2.444 39 Q HA 0.332 4.672 4.340 -0.001 0.000 0.251 39 Q C -1.342 174.685 176.000 0.045 0.000 0.939 39 Q CA -0.281 55.596 55.803 0.124 0.000 0.740 39 Q CB 1.337 30.252 28.738 0.295 0.000 1.308 39 Q HN 0.736 nan 8.270 nan 0.000 0.461 40 M N 4.473 124.109 119.600 0.061 0.000 2.241 40 M HA 0.320 4.800 4.480 -0.001 0.000 0.335 40 M C -1.972 174.372 176.300 0.074 0.000 1.122 40 M CA -1.653 53.684 55.300 0.062 0.000 1.164 40 M CB 0.376 33.028 32.600 0.085 0.000 1.459 40 M HN 0.428 nan 8.290 nan 0.000 0.461 41 P HA -0.084 nan 4.420 nan 0.000 0.258 41 P C 0.710 178.054 177.300 0.073 0.000 1.172 41 P CA 1.021 64.165 63.100 0.073 0.000 0.762 41 P CB 0.074 31.821 31.700 0.078 0.000 0.764 42 G N 1.980 110.821 108.800 0.068 0.000 2.189 42 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.267 42 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.267 42 G C 0.255 175.191 174.900 0.060 0.000 0.975 42 G CA 0.249 45.386 45.100 0.061 0.000 0.644 42 G HN 0.546 nan 8.290 nan 0.000 0.537 43 K N 0.281 120.722 120.400 0.069 0.000 2.245 43 K HA 0.691 5.011 4.320 -0.001 0.000 0.234 43 K C 1.124 177.768 176.600 0.074 0.000 1.021 43 K CA -0.007 56.322 56.287 0.070 0.000 0.898 43 K CB 0.658 33.206 32.500 0.080 0.000 1.163 43 K HN 0.289 nan 8.250 nan 0.000 0.459 44 G N 0.063 108.907 108.800 0.074 0.000 2.588 44 G HA2 0.365 4.324 3.960 -0.001 0.000 0.278 44 G HA3 0.365 4.324 3.960 -0.001 0.000 0.278 44 G C -0.350 174.613 174.900 0.106 0.000 1.307 44 G CA -0.667 44.476 45.100 0.073 0.000 1.016 44 G HN 0.322 nan 8.290 nan 0.000 0.503 45 L N 0.030 121.318 121.223 0.108 0.000 2.331 45 L HA 0.408 4.747 4.340 -0.001 0.000 0.278 45 L C 0.449 177.438 176.870 0.199 0.000 1.106 45 L CA -0.223 54.715 54.840 0.163 0.000 0.824 45 L CB 1.177 43.325 42.059 0.148 0.000 1.142 45 L HN 0.396 nan 8.230 nan 0.000 0.443 46 K N 2.548 123.094 120.400 0.242 0.000 2.397 46 K HA 0.251 4.571 4.320 -0.001 0.000 0.253 46 K C -1.455 175.335 176.600 0.315 0.000 0.932 46 K CA -0.705 55.756 56.287 0.290 0.000 0.795 46 K CB 1.639 34.331 32.500 0.319 0.000 1.159 46 K HN 0.441 nan 8.250 nan 0.000 0.424 47 W N 6.209 127.591 121.300 0.137 0.000 2.287 47 W HA 0.237 4.897 4.660 -0.001 0.000 0.313 47 W C 0.238 176.733 176.519 -0.041 0.000 1.267 47 W CA -0.276 57.122 57.345 0.089 0.000 1.201 47 W CB 0.495 30.029 29.460 0.123 0.000 1.196 47 W HN 0.636 nan 8.180 nan 0.000 0.536 48 I N 4.460 124.698 120.570 -0.553 0.000 2.731 48 I HA 0.350 4.519 4.170 -0.001 0.000 0.260 48 I C 1.376 177.157 176.117 -0.561 0.000 1.138 48 I CA 0.819 61.569 61.300 -0.916 0.000 1.461 48 I CB -0.477 37.096 38.000 -0.711 0.000 1.128 48 I HN 0.584 nan 8.210 nan 0.000 0.438 49 G N 0.220 108.318 108.800 -1.169 0.000 2.343 49 G HA2 0.180 4.140 3.960 -0.001 0.000 0.289 49 G HA3 0.180 4.140 3.960 -0.001 0.000 0.289 49 G C -2.336 172.270 174.900 -0.491 0.000 1.295 49 G CA -0.430 43.922 45.100 -1.245 0.000 0.869 49 G HN 0.188 nan 8.290 nan 0.000 0.522 50 W N -0.326 120.944 121.300 -0.051 0.000 3.062 50 W HA 0.837 5.496 4.660 -0.001 0.000 0.336 50 W C -1.632 175.014 176.519 0.212 0.000 1.224 50 W CA -1.060 56.346 57.345 0.102 0.000 1.159 50 W CB 1.013 30.730 29.460 0.428 0.000 1.454 50 W HN 1.055 nan 8.180 nan 0.000 0.569 51 L N 0.875 122.065 121.223 -0.055 0.000 2.931 51 L HA 0.728 5.067 4.340 -0.001 0.000 0.237 51 L C 1.176 177.815 176.870 -0.385 0.000 1.986 51 L CA 1.027 55.708 54.840 -0.265 0.000 2.186 51 L CB 0.941 43.014 42.059 0.023 0.000 2.326 51 L HN 0.714 nan 8.230 nan 0.000 0.575 52 T N -4.709 109.828 114.554 -0.029 0.000 3.100 52 T HA 0.096 4.446 4.350 -0.001 0.000 0.255 52 T C 1.291 175.994 174.700 0.004 0.000 0.893 52 T CA 0.541 62.632 62.100 -0.014 0.000 0.882 52 T CB -0.255 68.603 68.868 -0.017 0.000 1.266 52 T HN 0.473 nan 8.240 nan 0.000 0.528 53 Q N 2.053 121.869 119.800 0.027 0.000 2.049 53 Q HA -0.044 4.296 4.340 -0.001 0.000 0.198 53 Q C 2.164 178.177 176.000 0.022 0.000 0.971 53 Q CA 1.960 57.785 55.803 0.037 0.000 0.833 53 Q CB -0.020 28.758 28.738 0.067 0.000 0.896 53 Q HN 0.676 nan 8.270 nan 0.000 0.434 54 S N -2.065 113.640 115.700 0.008 0.000 2.556 54 S HA 0.246 4.716 4.470 -0.001 0.000 0.216 54 S C 1.321 175.906 174.600 -0.026 0.000 0.970 54 S CA 0.398 58.596 58.200 -0.004 0.000 0.912 54 S CB 0.749 63.949 63.200 -0.000 0.000 0.790 54 S HN 0.641 nan 8.310 nan 0.000 0.504 55 G N 1.004 109.780 108.800 -0.040 0.000 2.196 55 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.268 55 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.268 55 G C 0.095 174.951 174.900 -0.073 0.000 0.975 55 G CA 0.316 45.391 45.100 -0.041 0.000 0.648 55 G HN 0.803 nan 8.290 nan 0.000 0.538 56 V N 3.204 123.047 119.914 -0.118 0.000 2.427 56 V HA 0.404 4.524 4.120 -0.001 0.000 0.268 56 V C -0.986 174.938 176.094 -0.284 0.000 1.046 56 V CA -1.007 61.200 62.300 -0.156 0.000 0.970 56 V CB 1.081 32.829 31.823 -0.126 0.000 1.001 56 V HN 0.305 nan 8.190 nan 0.000 0.476 57 P HA 0.420 nan 4.420 nan 0.000 0.284 57 P C -0.830 176.125 177.300 -0.575 0.000 1.258 57 P CA -0.595 62.253 63.100 -0.420 0.000 0.824 57 P CB 1.762 33.228 31.700 -0.391 0.000 1.038 58 E N 1.687 121.494 120.200 -0.655 0.000 2.283 58 E HA 0.360 4.710 4.350 -0.001 0.000 0.258 58 E C -1.299 175.107 176.600 -0.325 0.000 0.893 58 E CA -0.519 55.674 56.400 -0.344 0.000 0.798 58 E CB 0.765 30.476 29.700 0.018 0.000 1.242 58 E HN 0.301 nan 8.360 nan 0.000 0.414 59 Y N 0.957 121.303 120.300 0.076 0.000 2.534 59 Y HA 0.675 5.224 4.550 -0.001 0.000 0.329 59 Y C 0.491 176.530 175.900 0.231 0.000 1.154 59 Y CA -0.963 57.161 58.100 0.041 0.000 1.192 59 Y CB 1.506 39.930 38.460 -0.060 0.000 1.275 59 Y HN 0.522 nan 8.280 nan 0.000 0.491 60 A N 0.906 124.009 122.820 0.473 0.000 2.304 60 A HA 0.352 4.671 4.320 -0.001 0.000 0.301 60 A C 1.173 178.978 177.584 0.367 0.000 1.132 60 A CA -0.546 51.804 52.037 0.523 0.000 0.819 60 A CB 0.521 19.936 19.000 0.691 0.000 1.094 60 A HN 0.852 nan 8.150 nan 0.000 0.492 61 E N 1.037 121.386 120.200 0.249 0.000 2.132 61 E HA -0.235 4.114 4.350 -0.001 0.000 0.218 61 E C 0.913 177.525 176.600 0.020 0.000 1.058 61 E CA 2.206 58.682 56.400 0.127 0.000 0.882 61 E CB -0.159 29.596 29.700 0.092 0.000 0.774 61 E HN 0.739 nan 8.360 nan 0.000 0.467 62 D N -1.306 119.035 120.400 -0.098 0.000 2.392 62 D HA -0.108 4.531 4.640 -0.001 0.000 0.228 62 D C 0.953 176.826 176.300 -0.711 0.000 1.003 62 D CA 0.502 54.256 54.000 -0.409 0.000 0.917 62 D CB -0.179 40.268 40.800 -0.589 0.000 0.890 62 D HN 0.235 nan 8.370 nan 0.000 0.532 63 F N 0.289 120.176 119.950 -0.105 0.000 2.706 63 F HA 0.216 4.743 4.527 -0.000 0.000 0.313 63 F C 0.787 176.512 175.800 -0.124 0.000 1.096 63 F CA -0.478 57.358 58.000 -0.273 0.000 1.219 63 F CB 0.420 39.113 39.000 -0.512 0.000 1.051 63 F HN -0.406 nan 8.300 nan 0.000 0.568 64 K N 0.678 121.110 120.400 0.054 0.000 2.368 64 K HA 0.438 4.758 4.320 -0.001 0.000 0.282 64 K C 1.053 177.633 176.600 -0.034 0.000 1.035 64 K CA 0.814 57.093 56.287 -0.015 0.000 0.973 64 K CB 0.709 33.252 32.500 0.072 0.000 0.957 64 K HN 0.310 nan 8.250 nan 0.000 0.474 65 G N 2.936 111.667 108.800 -0.114 0.000 2.850 65 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.207 65 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.207 65 G C 0.903 175.740 174.900 -0.105 0.000 1.302 65 G CA -0.289 44.762 45.100 -0.082 0.000 0.832 65 G HN 0.604 nan 8.290 nan 0.000 0.543 66 R N -0.192 120.290 120.500 -0.030 0.000 2.290 66 R HA 0.384 4.723 4.340 -0.001 0.000 0.197 66 R C -0.089 175.989 176.300 -0.371 0.000 0.913 66 R CA 0.310 56.322 56.100 -0.148 0.000 1.040 66 R CB 0.270 30.503 30.300 -0.112 0.000 0.992 66 R HN 0.327 nan 8.270 nan 0.000 0.500 67 F N 0.586 120.342 119.950 -0.324 0.000 2.469 67 F HA 0.602 5.128 4.527 -0.001 0.000 0.332 67 F C 0.061 175.399 175.800 -0.771 0.000 1.103 67 F CA -1.267 56.481 58.000 -0.420 0.000 0.979 67 F CB 1.868 40.703 39.000 -0.275 0.000 1.137 67 F HN -0.160 nan 8.300 nan 0.000 0.463 68 A N 2.790 125.350 122.820 -0.434 0.000 2.488 68 A HA 0.800 5.120 4.320 -0.001 0.000 0.298 68 A C -1.820 175.716 177.584 -0.080 0.000 1.044 68 A CA -0.557 51.251 52.037 -0.382 0.000 0.693 68 A CB 0.770 19.633 19.000 -0.228 0.000 1.272 68 A HN 0.418 nan 8.150 nan 0.000 0.402 69 F N 1.468 121.518 119.950 0.167 0.000 2.422 69 F HA 0.783 5.310 4.527 -0.000 0.000 0.333 69 F C 0.995 176.842 175.800 0.079 0.000 1.095 69 F CA -0.833 57.211 58.000 0.072 0.000 1.038 69 F CB 1.913 40.989 39.000 0.126 0.000 1.156 69 F HN 0.703 nan 8.300 nan 0.000 0.483 70 S N 2.370 118.255 115.700 0.308 0.000 2.607 70 S HA 0.869 5.339 4.470 -0.001 0.000 0.273 70 S C -1.374 173.382 174.600 0.260 0.000 1.148 70 S CA -0.873 57.461 58.200 0.223 0.000 0.833 70 S CB 1.874 65.166 63.200 0.153 0.000 1.130 70 S HN 0.590 nan 8.310 nan 0.000 0.470 71 L N 0.303 121.643 121.223 0.194 0.000 2.211 71 L HA 0.772 5.111 4.340 -0.001 0.000 0.259 71 L C -0.318 176.663 176.870 0.185 0.000 1.031 71 L CA -0.776 54.160 54.840 0.160 0.000 0.877 71 L CB 1.845 43.948 42.059 0.074 0.000 1.457 71 L HN 0.790 nan 8.230 nan 0.000 0.466 77 T N 1.684 116.148 114.554 -0.149 0.000 3.355 77 T HA 0.720 5.070 4.350 -0.001 0.000 0.324 77 T C -0.066 174.447 174.700 -0.311 0.000 0.932 77 T CA -0.332 61.617 62.100 -0.253 0.000 1.032 77 T CB 1.271 69.969 68.868 -0.284 0.000 1.027 77 T HN 0.957 nan 8.240 nan 0.000 0.456 78 A N 3.146 125.823 122.820 -0.239 0.000 2.304 78 A HA 0.859 5.179 4.320 -0.001 0.000 0.301 78 A C -1.211 176.309 177.584 -0.106 0.000 1.132 78 A CA -0.414 51.592 52.037 -0.052 0.000 0.819 78 A CB 0.499 19.540 19.000 0.067 0.000 1.094 78 A HN 0.762 nan 8.150 nan 0.000 0.492 79 Y N 0.381 120.806 120.300 0.210 0.000 2.562 79 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 79 Y C -0.133 175.693 175.900 -0.123 0.000 1.025 79 Y CA -0.961 57.195 58.100 0.093 0.000 1.082 79 Y CB 2.060 40.525 38.460 0.008 0.000 1.264 79 Y HN 0.510 nan 8.280 nan 0.000 0.478 80 L N 3.613 124.653 121.223 -0.305 0.000 2.415 80 L HA 0.474 4.814 4.340 -0.001 0.000 0.268 80 L C -1.369 175.276 176.870 -0.374 0.000 0.984 80 L CA -0.330 54.094 54.840 -0.694 0.000 0.853 80 L CB 1.382 42.329 42.059 -1.853 0.000 1.215 80 L HN 0.870 nan 8.230 nan 0.000 0.419 81 Q N 4.345 123.990 119.800 -0.260 0.000 2.257 81 Q HA 0.818 5.158 4.340 -0.001 0.000 0.262 81 Q C -1.869 173.897 176.000 -0.390 0.000 0.997 81 Q CA -0.704 54.937 55.803 -0.269 0.000 0.873 81 Q CB 2.381 30.999 28.738 -0.200 0.000 1.312 81 Q HN 0.763 nan 8.270 nan 0.000 0.450 82 L N 2.030 123.199 121.223 -0.090 0.000 2.592 82 L HA 0.497 4.837 4.340 -0.001 0.000 0.258 82 L C -1.271 175.598 176.870 -0.002 0.000 0.926 82 L CA -0.675 54.132 54.840 -0.055 0.000 0.885 82 L CB 2.435 44.466 42.059 -0.046 0.000 1.380 82 L HN 0.589 nan 8.230 nan 0.000 0.415 83 K N 1.316 121.738 120.400 0.038 0.000 2.267 83 K HA 0.443 4.762 4.320 -0.001 0.000 0.246 83 K C 0.229 176.880 176.600 0.084 0.000 0.954 83 K CA -0.986 55.333 56.287 0.055 0.000 0.824 83 K CB 1.792 34.330 32.500 0.063 0.000 1.167 83 K HN 0.459 nan 8.250 nan 0.000 0.431 84 N N 2.102 120.847 118.700 0.075 0.000 2.037 84 N HA -0.227 4.512 4.740 -0.001 0.000 0.196 84 N C 1.102 176.684 175.510 0.121 0.000 1.034 84 N CA 1.665 54.772 53.050 0.094 0.000 0.861 84 N CB -0.032 38.498 38.487 0.071 0.000 1.039 84 N HN 0.636 nan 8.380 nan 0.000 0.427 85 E N 0.926 121.193 120.200 0.110 0.000 2.455 85 E HA -0.162 4.188 4.350 -0.001 0.000 0.202 85 E C 0.308 177.019 176.600 0.184 0.000 1.045 85 E CA 0.808 57.284 56.400 0.126 0.000 0.872 85 E CB -0.345 29.413 29.700 0.096 0.000 0.792 85 E HN 0.368 nan 8.360 nan 0.000 0.542 86 D N 1.402 121.933 120.400 0.219 0.000 2.363 86 D HA -0.016 4.624 4.640 -0.001 0.000 0.220 86 D C -0.031 176.485 176.300 0.360 0.000 0.994 86 D CA 0.443 54.649 54.000 0.343 0.000 0.890 86 D CB -0.050 40.928 40.800 0.297 0.000 0.906 86 D HN 0.059 nan 8.370 nan 0.000 0.530 87 T N 1.457 116.159 114.554 0.247 0.000 2.829 87 T HA 0.407 4.757 4.350 -0.001 0.000 0.293 87 T C 0.328 175.133 174.700 0.175 0.000 0.970 87 T CA 0.144 62.376 62.100 0.219 0.000 1.168 87 T CB 0.835 69.815 68.868 0.186 0.000 0.911 87 T HN 0.192 nan 8.240 nan 0.000 0.535 88 A N 3.425 126.334 122.820 0.148 0.000 2.351 88 A HA 0.612 4.932 4.320 -0.001 0.000 0.296 88 A C -0.586 176.944 177.584 -0.089 0.000 1.028 88 A CA -1.010 51.016 52.037 -0.018 0.000 0.575 88 A CB 0.537 19.440 19.000 -0.161 0.000 1.461 88 A HN 0.556 nan 8.150 nan 0.000 0.589 89 T N 0.826 115.245 114.554 -0.224 0.000 2.824 89 T HA 0.656 5.006 4.350 -0.001 0.000 0.280 89 T C -1.511 172.883 174.700 -0.509 0.000 0.995 89 T CA 0.264 62.206 62.100 -0.264 0.000 1.009 89 T CB 0.442 69.151 68.868 -0.264 0.000 0.955 89 T HN 0.374 nan 8.240 nan 0.000 0.452 90 Y N 1.830 122.012 120.300 -0.196 0.000 2.341 90 Y HA 0.610 5.159 4.550 -0.001 0.000 0.338 90 Y C -0.435 175.371 175.900 -0.157 0.000 0.965 90 Y CA -1.224 56.866 58.100 -0.016 0.000 1.108 90 Y CB 0.987 39.561 38.460 0.191 0.000 1.180 90 Y HN 0.534 nan 8.280 nan 0.000 0.458 91 F N 2.122 122.262 119.950 0.318 0.000 2.507 91 F HA 0.673 5.199 4.527 -0.001 0.000 0.327 91 F C 0.097 175.759 175.800 -0.230 0.000 1.068 91 F CA -1.131 56.950 58.000 0.135 0.000 0.965 91 F CB 1.292 40.458 39.000 0.276 0.000 1.192 91 F HN 0.539 nan 8.300 nan 0.000 0.476 92 c N 0.868 119.242 118.600 -0.377 0.000 2.529 92 c HA 1.027 5.597 4.570 -0.001 0.000 0.329 92 c C -0.472 173.150 174.090 -0.778 0.000 1.194 92 c CA -0.907 54.781 56.329 -1.067 0.000 1.779 92 c CB 0.643 42.242 42.510 -1.520 0.000 2.322 92 c HN 1.167 nan 8.230 nan 0.000 0.500 93 A N 1.175 123.495 122.820 -0.833 0.000 2.594 93 A HA 0.854 5.173 4.320 -0.001 0.000 0.296 93 A C -0.620 176.730 177.584 -0.390 0.000 1.061 93 A CA 0.150 51.767 52.037 -0.699 0.000 0.689 93 A CB 1.400 19.510 19.000 -1.483 0.000 1.280 93 A HN 1.605 nan 8.150 nan 0.000 0.406 94 T N -0.107 114.317 114.554 -0.218 0.000 2.831 94 T HA 0.862 5.211 4.350 -0.001 0.000 0.287 94 T C -1.613 173.098 174.700 0.017 0.000 1.070 94 T CA -0.152 61.730 62.100 -0.364 0.000 1.010 94 T CB 0.962 69.633 68.868 -0.328 0.000 1.264 94 T HN 1.509 nan 8.240 nan 0.000 0.532 95 W N -0.567 120.753 121.300 0.033 0.000 3.062 95 W HA 0.826 5.485 4.660 -0.001 0.000 0.336 95 W C -0.435 176.121 176.519 0.062 0.000 1.224 95 W CA -1.219 56.100 57.345 -0.044 0.000 1.159 95 W CB 0.866 30.279 29.460 -0.078 0.000 1.454 95 W HN 0.968 nan 8.180 nan 0.000 0.569 96 G N 0.443 109.384 108.800 0.234 0.000 2.299 96 G HA2 0.555 4.515 3.960 -0.001 0.000 0.312 96 G HA3 0.555 4.515 3.960 -0.001 0.000 0.312 96 G C 0.020 175.022 174.900 0.170 0.000 1.654 96 G CA 0.176 45.410 45.100 0.223 0.000 0.912 96 G HN 2.052 nan 8.290 nan 0.000 0.667 97 G N 1.874 110.749 108.800 0.126 0.000 2.720 97 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.293 97 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.293 97 G C 0.861 175.792 174.900 0.052 0.000 1.256 97 G CA 0.850 46.003 45.100 0.087 0.000 0.974 97 G HN 1.658 nan 8.290 nan 0.000 0.551 98 N N 1.236 119.960 118.700 0.039 0.000 2.433 98 N HA 0.402 5.142 4.740 -0.001 0.000 0.270 98 N C 0.044 175.536 175.510 -0.029 0.000 1.354 98 N CA 1.120 54.174 53.050 0.005 0.000 0.889 98 N CB 0.296 38.790 38.487 0.011 0.000 1.285 98 N HN 1.211 nan 8.380 nan 0.000 0.503 102 Y N -0.277 120.196 120.300 0.288 0.000 2.338 102 Y HA 0.613 5.162 4.550 -0.001 0.000 0.333 102 Y C -0.799 175.255 175.900 0.256 0.000 0.968 102 Y CA -0.423 57.809 58.100 0.220 0.000 1.123 102 Y CB 1.650 40.155 38.460 0.075 0.000 1.165 102 Y HN 0.715 nan 8.280 nan 0.000 0.452 103 W N 1.309 122.672 121.300 0.105 0.000 2.706 103 W HA 0.700 5.360 4.660 -0.001 0.000 0.346 103 W C 0.396 176.955 176.519 0.067 0.000 1.071 103 W CA -1.184 56.190 57.345 0.048 0.000 1.206 103 W CB 1.663 31.118 29.460 -0.008 0.000 1.413 103 W HN 0.651 nan 8.180 nan 0.000 0.542 104 G N 1.349 110.309 108.800 0.266 0.000 2.599 104 G HA2 0.208 4.167 3.960 -0.001 0.000 0.264 104 G HA3 0.208 4.167 3.960 -0.001 0.000 0.264 104 G C 0.686 175.790 174.900 0.340 0.000 1.200 104 G CA -0.381 44.840 45.100 0.203 0.000 0.896 104 G HN 0.523 nan 8.290 nan 0.000 0.536 105 Q N 0.027 119.967 119.800 0.232 0.000 2.436 105 Q HA 0.199 4.539 4.340 -0.001 0.000 0.209 105 Q C 0.847 177.023 176.000 0.293 0.000 0.965 105 Q CA 1.062 57.012 55.803 0.244 0.000 0.910 105 Q CB -0.367 28.453 28.738 0.137 0.000 0.980 105 Q HN 1.819 nan 8.270 nan 0.000 0.491 106 G N -0.145 108.769 108.800 0.190 0.000 2.629 106 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.686 106 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.686 106 G C -0.983 173.849 174.900 -0.114 0.000 1.232 106 G CA -0.333 44.633 45.100 -0.223 0.000 0.803 106 G HN 0.209 nan 8.290 nan 0.000 0.638 107 T N 1.613 116.081 114.554 -0.144 0.000 2.937 107 T HA 0.630 4.980 4.350 -0.001 0.000 0.297 107 T C 0.178 174.901 174.700 0.038 0.000 0.991 107 T CA -0.162 61.943 62.100 0.008 0.000 0.990 107 T CB 1.624 70.553 68.868 0.103 0.000 0.991 107 T HN 0.803 nan 8.240 nan 0.000 0.440 108 T N 3.768 118.340 114.554 0.030 0.000 2.869 108 T HA 0.533 4.882 4.350 -0.001 0.000 0.295 108 T C -0.476 174.287 174.700 0.106 0.000 0.987 108 T CA -0.431 61.700 62.100 0.053 0.000 1.109 108 T CB 0.514 69.392 68.868 0.016 0.000 0.932 108 T HN 0.356 nan 8.240 nan 0.000 0.518 109 L N 3.438 124.765 121.223 0.172 0.000 2.409 109 L HA 0.583 4.923 4.340 -0.001 0.000 0.272 109 L C -0.592 176.375 176.870 0.162 0.000 0.980 109 L CA -0.115 54.831 54.840 0.177 0.000 0.826 109 L CB 2.013 44.232 42.059 0.266 0.000 1.268 109 L HN 0.573 nan 8.230 nan 0.000 0.407 110 T N 4.613 119.238 114.554 0.118 0.000 2.792 110 T HA 0.628 4.977 4.350 -0.001 0.000 0.280 110 T C -0.837 173.960 174.700 0.160 0.000 0.990 110 T CA -0.369 61.814 62.100 0.138 0.000 0.960 110 T CB 1.424 70.340 68.868 0.079 0.000 0.939 110 T HN 0.348 nan 8.240 nan 0.000 0.439 111 V N 3.210 123.234 119.914 0.183 0.000 2.326 111 V HA 0.730 4.850 4.120 -0.001 0.000 0.281 111 V C -0.038 176.163 176.094 0.178 0.000 1.015 111 V CA -0.493 61.900 62.300 0.155 0.000 0.823 111 V CB 1.064 32.959 31.823 0.120 0.000 1.009 111 V HN 0.899 nan 8.190 nan 0.000 0.436 112 S N 2.587 118.409 115.700 0.203 0.000 2.579 112 S HA 0.473 4.943 4.470 -0.001 0.000 0.272 112 S C 0.903 175.541 174.600 0.063 0.000 1.141 112 S CA 0.201 58.492 58.200 0.153 0.000 0.843 112 S CB 2.304 65.668 63.200 0.273 0.000 1.122 112 S HN 0.858 nan 8.310 nan 0.000 0.468 113 S N 1.926 117.604 115.700 -0.035 0.000 2.528 113 S HA 0.392 4.862 4.470 -0.001 0.000 0.219 113 S C 0.999 175.515 174.600 -0.141 0.000 0.985 113 S CA 0.321 58.485 58.200 -0.059 0.000 0.914 113 S CB -0.514 62.650 63.200 -0.061 0.000 0.776 113 S HN 1.203 nan 8.310 nan 0.000 0.526 114 A N 1.894 124.517 122.820 -0.328 0.000 2.583 114 A HA 0.376 4.696 4.320 -0.001 0.000 0.231 114 A C 0.285 177.651 177.584 -0.364 0.000 1.065 114 A CA 0.004 51.672 52.037 -0.616 0.000 0.760 114 A CB -0.079 17.945 19.000 -1.627 0.000 1.001 114 A HN 0.476 nan 8.150 nan 0.000 0.509 115 K N 0.985 121.241 120.400 -0.240 0.000 2.185 115 K HA 0.394 4.713 4.320 -0.001 0.000 0.269 115 K C -0.272 176.433 176.600 0.175 0.000 0.987 115 K CA -0.021 56.265 56.287 -0.002 0.000 0.865 115 K CB 0.709 33.205 32.500 -0.008 0.000 1.090 115 K HN 0.539 nan 8.250 nan 0.000 0.450 116 T N 4.264 119.000 114.554 0.302 0.000 2.738 116 T HA 0.056 4.406 4.350 -0.001 0.000 0.277 116 T C -0.539 174.339 174.700 0.297 0.000 0.981 116 T CA 0.550 62.886 62.100 0.392 0.000 1.211 116 T CB -0.299 68.720 68.868 0.251 0.000 0.932 116 T HN 0.603 nan 8.240 nan 0.000 0.522 117 T N 7.388 122.155 114.554 0.356 0.000 2.824 117 T HA 0.478 4.827 4.350 -0.001 0.000 0.282 117 T C -2.431 172.393 174.700 0.207 0.000 0.993 117 T CA -1.404 60.834 62.100 0.231 0.000 0.967 117 T CB 1.966 70.932 68.868 0.162 0.000 0.960 117 T HN 0.290 nan 8.240 nan 0.000 0.441 118 P HA 0.314 nan 4.420 nan 0.000 0.274 118 P C -2.724 174.558 177.300 -0.030 0.000 1.237 118 P CA -1.672 61.466 63.100 0.063 0.000 0.793 118 P CB -0.011 31.744 31.700 0.092 0.000 0.977 119 P HA 0.164 nan 4.420 nan 0.000 0.279 119 P C -0.580 176.654 177.300 -0.110 0.000 1.252 119 P CA -0.310 62.747 63.100 -0.072 0.000 0.811 119 P CB 0.721 32.308 31.700 -0.190 0.000 1.035 120 S N 0.464 116.072 115.700 -0.152 0.000 2.438 120 S HA 0.346 4.815 4.470 -0.001 0.000 0.316 120 S C -0.119 174.137 174.600 -0.573 0.000 1.084 120 S CA -0.558 57.437 58.200 -0.341 0.000 1.107 120 S CB 0.413 63.416 63.200 -0.329 0.000 0.981 120 S HN 0.168 nan 8.310 nan 0.000 0.466 121 V N 5.289 124.892 119.914 -0.518 0.000 2.394 121 V HA 0.439 4.558 4.120 -0.001 0.000 0.282 121 V C -0.967 174.871 176.094 -0.426 0.000 1.031 121 V CA -0.556 61.498 62.300 -0.409 0.000 0.881 121 V CB 0.254 31.944 31.823 -0.221 0.000 0.982 121 V HN 0.811 nan 8.190 nan 0.000 0.451 122 Y N 5.604 125.914 120.300 0.017 0.000 2.429 122 Y HA 0.528 5.078 4.550 -0.001 0.000 0.342 122 Y C -2.159 173.765 175.900 0.039 0.000 1.004 122 Y CA -2.868 55.249 58.100 0.029 0.000 1.075 122 Y CB 2.571 41.052 38.460 0.035 0.000 1.214 122 Y HN 0.425 nan 8.280 nan 0.000 0.455 123 P HA 0.190 nan 4.420 nan 0.000 0.280 123 P C -1.035 176.352 177.300 0.145 0.000 1.244 123 P CA -0.099 63.099 63.100 0.163 0.000 0.784 123 P CB 1.438 33.228 31.700 0.151 0.000 0.913 124 L N 2.845 124.144 121.223 0.127 0.000 2.313 124 L HA 0.584 4.924 4.340 -0.001 0.000 0.273 124 L C 0.446 177.328 176.870 0.020 0.000 1.028 124 L CA -0.574 54.315 54.840 0.081 0.000 0.871 124 L CB 1.162 43.273 42.059 0.087 0.000 1.242 124 L HN 0.401 nan 8.230 nan 0.000 0.434 125 A N 4.398 127.236 122.820 0.030 0.000 2.337 125 A HA 0.896 5.216 4.320 -0.001 0.000 0.331 125 A C -2.494 175.110 177.584 0.033 0.000 1.137 125 A CA -1.572 50.469 52.037 0.007 0.000 0.807 125 A CB 0.728 19.808 19.000 0.133 0.000 1.250 125 A HN 0.424 nan 8.150 nan 0.000 0.468 126 P HA 0.239 nan 4.420 nan 0.000 0.265 126 P C 0.809 178.160 177.300 0.085 0.000 1.193 126 P CA 0.627 63.764 63.100 0.062 0.000 0.765 126 P CB 0.463 32.225 31.700 0.104 0.000 0.823 133 N N 0.238 118.960 118.700 0.037 0.000 2.495 133 N HA 0.391 5.131 4.740 -0.001 0.000 0.294 133 N C 1.506 177.035 175.510 0.031 0.000 1.276 133 N CA -0.460 52.607 53.050 0.028 0.000 0.973 133 N CB 0.562 39.063 38.487 0.023 0.000 1.143 133 N HN 0.606 nan 8.380 nan 0.000 0.589 134 S N -0.640 115.074 115.700 0.024 0.000 2.489 134 S HA 0.106 4.576 4.470 -0.001 0.000 0.228 134 S C 0.457 175.073 174.600 0.026 0.000 0.995 134 S CA 0.636 58.851 58.200 0.024 0.000 0.934 134 S CB 0.101 63.311 63.200 0.016 0.000 0.771 134 S HN 0.346 nan 8.310 nan 0.000 0.522 135 M N 1.626 121.238 119.600 0.020 0.000 2.528 135 M HA 0.637 5.117 4.480 -0.001 0.000 0.321 135 M C -0.974 175.333 176.300 0.011 0.000 1.153 135 M CA -1.105 54.200 55.300 0.009 0.000 0.951 135 M CB 1.703 34.299 32.600 -0.006 0.000 1.705 135 M HN 0.039 nan 8.290 nan 0.000 0.451 136 V N 1.701 121.611 119.914 -0.007 0.000 2.760 136 V HA 0.653 4.772 4.120 -0.001 0.000 0.309 136 V C -0.906 175.114 176.094 -0.123 0.000 1.077 136 V CA -0.178 62.108 62.300 -0.023 0.000 0.910 136 V CB 2.470 34.330 31.823 0.063 0.000 1.008 136 V HN 0.931 nan 8.190 nan 0.000 0.424 137 T N 7.952 122.424 114.554 -0.138 0.000 2.767 137 T HA 0.652 5.002 4.350 -0.001 0.000 0.284 137 T C -0.334 174.203 174.700 -0.272 0.000 0.973 137 T CA -0.102 61.880 62.100 -0.197 0.000 0.996 137 T CB 0.779 69.576 68.868 -0.118 0.000 0.927 137 T HN 0.529 nan 8.240 nan 0.000 0.456 138 L N 1.813 122.801 121.223 -0.391 0.000 2.271 138 L HA 0.978 5.318 4.340 -0.001 0.000 0.265 138 L C 0.681 177.384 176.870 -0.279 0.000 1.013 138 L CA -0.991 53.598 54.840 -0.419 0.000 0.820 138 L CB 2.002 43.668 42.059 -0.655 0.000 1.352 138 L HN 0.788 nan 8.230 nan 0.000 0.443 139 G N -1.011 107.756 108.800 -0.055 0.000 2.600 139 G HA2 0.549 4.509 3.960 -0.001 0.000 0.293 139 G HA3 0.549 4.509 3.960 -0.001 0.000 0.293 139 G C -2.320 172.815 174.900 0.391 0.000 1.408 139 G CA -0.306 44.914 45.100 0.200 0.000 0.782 139 G HN 0.576 nan 8.290 nan 0.000 0.482 140 c N -0.248 118.569 118.600 0.361 0.000 2.551 140 c HA 0.637 5.206 4.570 -0.001 0.000 0.332 140 c C -0.628 173.550 174.090 0.146 0.000 1.139 140 c CA -0.604 55.837 56.329 0.186 0.000 1.328 140 c CB 0.687 43.186 42.510 -0.019 0.000 1.903 140 c HN 0.820 nan 8.230 nan 0.000 0.459 141 L N 5.255 126.559 121.223 0.135 0.000 2.264 141 L HA 0.707 5.046 4.340 -0.001 0.000 0.289 141 L C -0.586 176.325 176.870 0.068 0.000 1.044 141 L CA 0.239 55.165 54.840 0.143 0.000 0.807 141 L CB 1.146 43.336 42.059 0.219 0.000 1.192 141 L HN 0.494 nan 8.230 nan 0.000 0.425 142 V N 5.909 125.871 119.914 0.080 0.000 2.277 142 V HA 0.409 4.528 4.120 -0.001 0.000 0.269 142 V C 0.066 176.264 176.094 0.174 0.000 1.036 142 V CA -0.641 61.685 62.300 0.044 0.000 0.821 142 V CB 0.699 32.528 31.823 0.009 0.000 1.052 142 V HN 0.763 nan 8.190 nan 0.000 0.462 143 K N 3.119 123.576 120.400 0.095 0.000 2.156 143 K HA 0.643 4.963 4.320 -0.001 0.000 0.254 143 K C 0.859 177.532 176.600 0.121 0.000 0.950 143 K CA 0.151 56.518 56.287 0.133 0.000 0.849 143 K CB 1.587 34.181 32.500 0.156 0.000 1.100 143 K HN 0.850 nan 8.250 nan 0.000 0.434 144 G N 3.034 111.880 108.800 0.076 0.000 2.323 144 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.292 144 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.292 144 G C -0.651 174.292 174.900 0.073 0.000 1.040 144 G CA 1.121 46.241 45.100 0.033 0.000 0.942 144 G HN 0.648 nan 8.290 nan 0.000 0.506 145 Y N -2.158 118.160 120.300 0.030 0.000 2.567 145 Y HA 0.884 5.434 4.550 -0.000 0.000 0.333 145 Y C -0.390 175.646 175.900 0.226 0.000 1.106 145 Y CA -3.017 55.072 58.100 -0.019 0.000 1.157 145 Y CB 1.511 39.799 38.460 -0.286 0.000 1.277 145 Y HN 0.519 nan 8.280 nan 0.000 0.490 146 F N 3.056 123.167 119.950 0.268 0.000 2.669 146 F HA 0.554 5.080 4.527 -0.000 0.000 0.315 146 F C -3.070 173.010 175.800 0.466 0.000 1.109 146 F CA -1.821 56.393 58.000 0.357 0.000 1.028 146 F CB 2.075 41.163 39.000 0.146 0.000 1.287 146 F HN 0.475 nan 8.300 nan 0.000 0.452 147 P HA 0.277 nan 4.420 nan 0.000 0.332 147 P C -1.039 176.285 177.300 0.041 0.000 1.298 147 P CA -0.145 62.503 63.100 -0.754 0.000 0.755 147 P CB 1.335 32.464 31.700 -0.952 0.000 1.465 148 E N -0.180 119.933 120.200 -0.145 0.000 2.314 148 E HA 0.342 4.691 4.350 -0.001 0.000 0.262 148 E C -1.674 174.894 176.600 -0.053 0.000 1.093 148 E CA -1.248 55.105 56.400 -0.079 0.000 0.908 148 E CB 0.328 29.834 29.700 -0.323 0.000 1.091 148 E HN 0.448 nan 8.360 nan 0.000 0.425 149 P HA 0.407 nan 4.420 nan 0.000 0.338 149 P C -1.101 176.197 177.300 -0.003 0.000 1.273 149 P CA -0.544 62.551 63.100 -0.008 0.000 0.778 149 P CB 1.220 32.900 31.700 -0.033 0.000 1.452 150 V N -0.508 119.356 119.914 -0.084 0.000 2.610 150 V HA 0.286 4.405 4.120 -0.001 0.000 0.298 150 V C -0.540 175.479 176.094 -0.126 0.000 1.067 150 V CA -0.371 61.822 62.300 -0.179 0.000 0.894 150 V CB 1.489 32.980 31.823 -0.553 0.000 1.015 150 V HN 0.837 nan 8.190 nan 0.000 0.432 151 T N 6.203 120.697 114.554 -0.101 0.000 2.780 151 T HA 0.631 4.980 4.350 -0.001 0.000 0.294 151 T C -0.693 173.940 174.700 -0.112 0.000 0.949 151 T CA -0.152 61.898 62.100 -0.082 0.000 1.074 151 T CB 0.783 69.613 68.868 -0.064 0.000 0.910 151 T HN 0.531 nan 8.240 nan 0.000 0.501 152 V N 6.161 126.012 119.914 -0.103 0.000 2.495 152 V HA 0.700 4.820 4.120 -0.001 0.000 0.298 152 V C 0.556 176.558 176.094 -0.154 0.000 1.031 152 V CA -0.706 61.495 62.300 -0.165 0.000 0.871 152 V CB 1.807 33.541 31.823 -0.148 0.000 0.988 152 V HN 1.185 nan 8.190 nan 0.000 0.432 153 T N 0.114 114.518 114.554 -0.250 0.000 2.864 153 T HA 0.743 5.093 4.350 -0.001 0.000 0.289 153 T C -1.500 172.980 174.700 -0.365 0.000 1.082 153 T CA -0.783 61.222 62.100 -0.158 0.000 1.009 153 T CB 1.934 70.761 68.868 -0.068 0.000 1.234 153 T HN 0.442 nan 8.240 nan 0.000 0.526 154 W N 0.551 121.837 121.300 -0.025 0.000 2.739 154 W HA 0.571 5.231 4.660 -0.001 0.000 0.331 154 W C -0.244 176.268 176.519 -0.012 0.000 1.049 154 W CA -0.367 56.964 57.345 -0.024 0.000 1.234 154 W CB 1.061 30.498 29.460 -0.037 0.000 1.404 154 W HN 0.819 nan 8.180 nan 0.000 0.477 155 N N 2.010 120.831 118.700 0.202 0.000 2.688 155 N HA -0.239 4.500 4.740 -0.001 0.000 0.258 155 N C 0.364 175.921 175.510 0.079 0.000 1.016 155 N CA 1.581 54.710 53.050 0.132 0.000 0.747 155 N CB -1.468 37.109 38.487 0.149 0.000 0.895 155 N HN 0.542 nan 8.380 nan 0.000 0.543 156 S N -2.763 112.958 115.700 0.035 0.000 3.319 156 S HA -0.213 4.257 4.470 -0.001 0.000 0.319 156 S C 1.480 176.095 174.600 0.025 0.000 1.236 156 S CA 2.044 60.252 58.200 0.014 0.000 0.964 156 S CB -1.428 61.781 63.200 0.015 0.000 1.040 156 S HN 1.621 nan 8.310 nan 0.000 0.620 157 G N -0.984 107.846 108.800 0.051 0.000 2.238 157 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 157 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 157 G C 0.837 175.775 174.900 0.063 0.000 0.996 157 G CA 0.580 45.712 45.100 0.054 0.000 0.632 157 G HN 0.755 nan 8.290 nan 0.000 0.503 158 S N -0.119 115.620 115.700 0.065 0.000 2.400 158 S HA 0.073 4.543 4.470 -0.001 0.000 0.232 158 S C 1.112 175.750 174.600 0.063 0.000 1.025 158 S CA 0.806 59.041 58.200 0.058 0.000 0.993 158 S CB -0.079 63.156 63.200 0.058 0.000 0.808 158 S HN 0.462 nan 8.310 nan 0.000 0.478 159 L N 2.299 123.580 121.223 0.095 0.000 2.287 159 L HA 0.256 4.596 4.340 -0.001 0.000 0.280 159 L C 0.642 177.562 176.870 0.082 0.000 1.055 159 L CA -0.352 54.534 54.840 0.076 0.000 0.863 159 L CB 0.958 43.071 42.059 0.089 0.000 1.245 159 L HN 0.200 nan 8.230 nan 0.000 0.432 160 S N -0.990 114.735 115.700 0.042 0.000 2.603 160 S HA 0.108 4.578 4.470 -0.001 0.000 0.232 160 S C 0.566 175.171 174.600 0.008 0.000 1.016 160 S CA -0.436 57.788 58.200 0.041 0.000 0.976 160 S CB 0.680 63.903 63.200 0.038 0.000 0.921 160 S HN 0.419 nan 8.310 nan 0.000 0.516 161 S N 0.864 116.554 115.700 -0.015 0.000 2.578 161 S HA 0.568 5.038 4.470 -0.001 0.000 0.283 161 S C 1.043 175.602 174.600 -0.068 0.000 1.195 161 S CA 0.438 58.621 58.200 -0.029 0.000 1.050 161 S CB 0.574 63.761 63.200 -0.022 0.000 1.012 161 S HN 1.391 nan 8.310 nan 0.000 0.511 162 G N 1.787 110.553 108.800 -0.057 0.000 2.283 162 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.280 162 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.280 162 G C -0.195 174.600 174.900 -0.174 0.000 1.029 162 G CA 0.465 45.513 45.100 -0.088 0.000 0.840 162 G HN 0.935 nan 8.290 nan 0.000 0.505 163 V N 2.186 122.022 119.914 -0.130 0.000 2.735 163 V HA 0.854 4.974 4.120 -0.001 0.000 0.310 163 V C 0.097 176.150 176.094 -0.068 0.000 1.061 163 V CA -0.406 61.783 62.300 -0.185 0.000 0.913 163 V CB 2.039 33.815 31.823 -0.078 0.000 1.005 163 V HN 0.723 nan 8.190 nan 0.000 0.428 164 H N 0.482 119.501 119.070 -0.084 0.000 3.123 164 H HA 0.440 4.996 4.556 -0.001 0.000 0.346 164 H C -1.564 173.646 175.328 -0.196 0.000 1.138 164 H CA -0.645 55.307 56.048 -0.159 0.000 1.273 164 H CB 1.795 31.396 29.762 -0.268 0.000 1.926 164 H HN 0.433 nan 8.280 nan 0.000 0.524 165 T N 4.013 118.568 114.554 0.001 0.000 2.771 165 T HA 0.322 4.672 4.350 -0.001 0.000 0.281 165 T C -0.018 174.661 174.700 -0.034 0.000 0.982 165 T CA -0.447 61.674 62.100 0.035 0.000 0.978 165 T CB 0.202 69.122 68.868 0.087 0.000 0.930 165 T HN 0.266 nan 8.240 nan 0.000 0.447 166 F N 3.664 123.715 119.950 0.168 0.000 2.450 166 F HA 0.342 4.868 4.527 -0.001 0.000 0.339 166 F C -1.623 174.239 175.800 0.103 0.000 1.146 166 F CA -2.116 55.961 58.000 0.129 0.000 1.267 166 F CB -0.076 39.001 39.000 0.128 0.000 1.178 166 F HN 0.337 nan 8.300 nan 0.000 0.585 167 P HA 0.148 nan 4.420 nan 0.000 0.269 167 P C -0.996 176.419 177.300 0.192 0.000 1.209 167 P CA -0.250 62.954 63.100 0.173 0.000 0.776 167 P CB 0.550 32.331 31.700 0.135 0.000 0.876 168 A N 2.516 125.432 122.820 0.159 0.000 2.425 168 A HA 0.450 4.769 4.320 -0.001 0.000 0.249 168 A C 0.078 177.775 177.584 0.188 0.000 1.084 168 A CA -0.223 51.923 52.037 0.182 0.000 0.781 168 A CB -0.159 18.933 19.000 0.155 0.000 1.019 168 A HN 0.441 nan 8.150 nan 0.000 0.490 169 V N 0.937 120.963 119.914 0.186 0.000 2.581 169 V HA 0.673 4.793 4.120 -0.001 0.000 0.303 169 V C -0.297 175.893 176.094 0.160 0.000 1.041 169 V CA -1.031 61.364 62.300 0.158 0.000 0.907 169 V CB 1.218 33.097 31.823 0.092 0.000 0.994 169 V HN 0.868 nan 8.190 nan 0.000 0.442 170 L N 3.730 125.025 121.223 0.120 0.000 2.260 170 L HA 0.564 4.904 4.340 -0.001 0.000 0.289 170 L C -0.142 176.670 176.870 -0.098 0.000 1.057 170 L CA 0.342 55.131 54.840 -0.084 0.000 0.811 170 L CB 0.834 42.820 42.059 -0.120 0.000 1.184 170 L HN 1.007 nan 8.230 nan 0.000 0.429 171 Q N 4.238 123.955 119.800 -0.138 0.000 2.325 171 Q HA 0.525 4.865 4.340 -0.001 0.000 0.270 171 Q C 0.286 176.209 176.000 -0.128 0.000 1.020 171 Q CA 0.364 56.110 55.803 -0.095 0.000 0.785 171 Q CB 1.224 29.929 28.738 -0.055 0.000 1.259 171 Q HN 1.034 nan 8.270 nan 0.000 0.452 172 S N 3.433 119.067 115.700 -0.109 0.000 4.156 172 S HA -0.206 4.264 4.470 -0.001 0.000 0.621 172 S C -0.042 174.456 174.600 -0.170 0.000 1.870 172 S CA 1.496 59.626 58.200 -0.118 0.000 4.247 172 S CB -1.447 61.688 63.200 -0.108 0.000 0.203 172 S HN 0.898 nan 8.310 nan 0.000 0.460 173 D N 1.436 121.703 120.400 -0.223 0.000 2.539 173 D HA 0.406 5.045 4.640 -0.001 0.000 0.232 173 D C -0.288 175.783 176.300 -0.380 0.000 1.256 173 D CA 0.143 53.949 54.000 -0.323 0.000 0.810 173 D CB 0.498 41.082 40.800 -0.360 0.000 1.090 173 D HN 0.410 nan 8.370 nan 0.000 0.519 174 L N 0.365 121.405 121.223 -0.304 0.000 2.330 174 L HA 0.442 4.782 4.340 -0.001 0.000 0.271 174 L C -0.622 175.994 176.870 -0.423 0.000 1.013 174 L CA -1.025 53.656 54.840 -0.264 0.000 0.816 174 L CB 1.448 43.429 42.059 -0.129 0.000 1.287 174 L HN -0.173 nan 8.230 nan 0.000 0.435 175 Y N -0.299 119.785 120.300 -0.360 0.000 2.387 175 Y HA 0.505 5.054 4.550 -0.000 0.000 0.330 175 Y C 0.294 175.818 175.900 -0.626 0.000 1.133 175 Y CA -0.405 57.355 58.100 -0.568 0.000 1.152 175 Y CB 2.097 40.038 38.460 -0.865 0.000 1.215 175 Y HN 0.398 nan 8.280 nan 0.000 0.466 176 T N 4.717 119.228 114.554 -0.070 0.000 2.912 176 T HA 0.674 5.024 4.350 -0.001 0.000 0.299 176 T C -1.445 173.371 174.700 0.193 0.000 1.052 176 T CA -0.749 61.402 62.100 0.085 0.000 0.996 176 T CB 1.236 70.145 68.868 0.068 0.000 1.070 176 T HN 0.625 nan 8.240 nan 0.000 0.465 177 L N 1.347 122.731 121.223 0.268 0.000 2.622 177 L HA 0.895 5.235 4.340 -0.001 0.000 0.258 177 L C -1.445 175.556 176.870 0.219 0.000 0.996 177 L CA -0.674 54.318 54.840 0.253 0.000 0.858 177 L CB 2.095 44.338 42.059 0.306 0.000 1.449 177 L HN 0.782 nan 8.230 nan 0.000 0.411 178 S N 0.945 116.795 115.700 0.251 0.000 2.595 178 S HA 0.755 5.225 4.470 -0.001 0.000 0.281 178 S C -0.943 173.890 174.600 0.389 0.000 1.117 178 S CA -0.613 57.741 58.200 0.255 0.000 0.873 178 S CB 1.788 65.097 63.200 0.181 0.000 1.108 178 S HN 0.816 nan 8.310 nan 0.000 0.477 179 S N 0.697 116.603 115.700 0.343 0.000 2.500 179 S HA 0.735 5.205 4.470 -0.001 0.000 0.301 179 S C -0.709 174.120 174.600 0.382 0.000 1.092 179 S CA -0.476 57.953 58.200 0.382 0.000 1.030 179 S CB 1.392 64.820 63.200 0.381 0.000 1.031 179 S HN 1.075 nan 8.310 nan 0.000 0.483 180 S N 3.347 119.131 115.700 0.141 0.000 2.472 180 S HA 0.776 5.246 4.470 -0.001 0.000 0.303 180 S C -1.065 173.262 174.600 -0.455 0.000 1.099 180 S CA -0.548 57.573 58.200 -0.131 0.000 1.077 180 S CB 1.356 64.459 63.200 -0.160 0.000 1.031 180 S HN 0.938 nan 8.310 nan 0.000 0.487 181 V N 4.187 123.724 119.914 -0.629 0.000 2.686 181 V HA 0.687 4.807 4.120 -0.001 0.000 0.306 181 V C -0.918 174.843 176.094 -0.554 0.000 1.065 181 V CA -0.169 61.647 62.300 -0.806 0.000 0.894 181 V CB 2.229 33.099 31.823 -1.589 0.000 1.004 181 V HN 1.016 nan 8.190 nan 0.000 0.424 182 T N 6.604 120.927 114.554 -0.385 0.000 2.772 182 T HA 0.664 5.013 4.350 -0.001 0.000 0.288 182 T C -0.422 174.159 174.700 -0.199 0.000 0.994 182 T CA -0.204 61.746 62.100 -0.251 0.000 0.951 182 T CB 1.160 69.936 68.868 -0.155 0.000 0.933 182 T HN 1.131 nan 8.240 nan 0.000 0.447 183 V N 1.956 121.768 119.914 -0.169 0.000 3.126 183 V HA 0.839 4.959 4.120 -0.001 0.000 0.314 183 V C -3.146 172.936 176.094 -0.020 0.000 1.138 183 V CA -3.431 58.815 62.300 -0.090 0.000 1.034 183 V CB 1.884 33.659 31.823 -0.080 0.000 1.075 183 V HN 0.425 nan 8.190 nan 0.000 0.442 184 P HA 0.319 nan 4.420 nan 0.000 0.271 184 P C 0.632 177.983 177.300 0.084 0.000 1.216 184 P CA 0.168 63.291 63.100 0.037 0.000 0.771 184 P CB 1.120 32.838 31.700 0.030 0.000 0.864 185 S N 1.282 117.033 115.700 0.086 0.000 2.440 185 S HA -0.141 4.328 4.470 -0.001 0.000 0.238 185 S C 1.736 176.387 174.600 0.084 0.000 1.010 185 S CA 1.688 59.960 58.200 0.120 0.000 0.972 185 S CB -0.691 62.562 63.200 0.089 0.000 0.774 185 S HN 0.656 nan 8.310 nan 0.000 0.501 186 S N 0.307 116.041 115.700 0.057 0.000 2.522 186 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 186 S C 1.522 176.146 174.600 0.041 0.000 0.986 186 S CA 0.838 59.058 58.200 0.034 0.000 0.929 186 S CB -0.322 62.892 63.200 0.024 0.000 0.769 186 S HN 0.393 nan 8.310 nan 0.000 0.529 187 T N -0.087 114.513 114.554 0.077 0.000 3.021 187 T HA 0.194 4.544 4.350 -0.001 0.000 0.245 187 T C -0.201 174.587 174.700 0.147 0.000 1.028 187 T CA 0.250 62.406 62.100 0.094 0.000 1.139 187 T CB -0.050 68.876 68.868 0.096 0.000 0.884 187 T HN 0.648 nan 8.240 nan 0.000 0.457 188 W N 3.257 124.552 121.300 -0.008 0.000 2.666 188 W HA 0.441 5.100 4.660 -0.000 0.000 0.334 188 W C -2.292 174.227 176.519 -0.001 0.000 1.051 188 W CA -2.397 54.947 57.345 -0.002 0.000 1.224 188 W CB 1.610 31.064 29.460 -0.010 0.000 1.405 188 W HN -0.186 nan 8.180 nan 0.000 0.513 189 P HA -0.040 nan 4.420 nan 0.000 0.249 189 P C 0.999 178.011 177.300 -0.480 0.000 1.229 189 P CA 0.854 63.157 63.100 -1.327 0.000 0.788 189 P CB 0.524 31.370 31.700 -1.425 0.000 1.072 190 S N 0.537 116.085 115.700 -0.254 0.000 2.369 190 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 190 S C 0.918 175.485 174.600 -0.056 0.000 1.043 190 S CA 1.315 59.443 58.200 -0.120 0.000 1.074 190 S CB -0.528 62.635 63.200 -0.063 0.000 0.962 190 S HN 0.426 nan 8.310 nan 0.000 0.433 191 E N 0.996 121.199 120.200 0.005 0.000 2.231 191 E HA 0.298 4.648 4.350 -0.001 0.000 0.277 191 E C -0.634 176.046 176.600 0.133 0.000 0.999 191 E CA -0.287 56.150 56.400 0.061 0.000 0.827 191 E CB 0.962 30.708 29.700 0.078 0.000 1.101 191 E HN 0.019 nan 8.360 nan 0.000 0.393 192 T N 1.751 116.381 114.554 0.127 0.000 2.902 192 T HA 0.111 4.461 4.350 -0.001 0.000 0.301 192 T C -0.306 174.540 174.700 0.242 0.000 1.012 192 T CA 0.011 62.219 62.100 0.181 0.000 1.151 192 T CB 0.258 69.200 68.868 0.123 0.000 0.946 192 T HN 0.096 nan 8.240 nan 0.000 0.542 193 V N 4.692 124.803 119.914 0.328 0.000 2.409 193 V HA 0.431 4.551 4.120 -0.001 0.000 0.290 193 V C 0.030 176.308 176.094 0.306 0.000 1.017 193 V CA -0.703 61.773 62.300 0.294 0.000 0.841 193 V CB 2.001 33.935 31.823 0.185 0.000 1.003 193 V HN 0.979 nan 8.190 nan 0.000 0.426 194 T N 3.616 118.338 114.554 0.281 0.000 2.861 194 T HA 0.445 4.795 4.350 -0.001 0.000 0.287 194 T C -0.268 174.439 174.700 0.013 0.000 1.003 194 T CA -0.459 61.736 62.100 0.157 0.000 0.977 194 T CB 1.490 70.404 68.868 0.077 0.000 0.996 194 T HN 0.914 nan 8.240 nan 0.000 0.448 195 c N 2.655 121.056 118.600 -0.331 0.000 2.358 195 c HA 0.779 5.349 4.570 -0.001 0.000 0.342 195 c C -0.267 173.528 174.090 -0.491 0.000 1.234 195 c CA -1.098 54.678 56.329 -0.920 0.000 1.969 195 c CB -0.725 40.820 42.510 -1.608 0.000 2.346 195 c HN 0.912 nan 8.230 nan 0.000 0.525 196 N N 1.987 120.413 118.700 -0.455 0.000 2.476 196 N HA 0.564 5.304 4.740 -0.001 0.000 0.257 196 N C -1.138 174.216 175.510 -0.260 0.000 0.970 196 N CA -0.519 52.371 53.050 -0.266 0.000 0.938 196 N CB 1.799 40.181 38.487 -0.174 0.000 1.144 196 N HN 0.631 nan 8.380 nan 0.000 0.500 197 V N 1.140 120.924 119.914 -0.216 0.000 2.370 197 V HA 0.785 4.905 4.120 -0.001 0.000 0.283 197 V C -0.051 175.960 176.094 -0.138 0.000 1.023 197 V CA -0.816 61.367 62.300 -0.195 0.000 0.857 197 V CB 1.025 32.721 31.823 -0.210 0.000 0.985 197 V HN 0.783 nan 8.190 nan 0.000 0.443 198 A N 3.319 126.068 122.820 -0.119 0.000 2.342 198 A HA 0.689 5.008 4.320 -0.001 0.000 0.323 198 A C -0.531 177.028 177.584 -0.041 0.000 1.125 198 A CA -0.508 51.486 52.037 -0.073 0.000 0.785 198 A CB 0.792 19.750 19.000 -0.069 0.000 1.221 198 A HN 0.986 nan 8.150 nan 0.000 0.463 199 H N 4.250 123.238 119.070 -0.136 0.000 2.675 199 H HA 0.269 4.825 4.556 -0.001 0.000 0.258 199 H C -2.273 173.007 175.328 -0.081 0.000 1.271 199 H CA -1.852 54.111 56.048 -0.141 0.000 1.462 199 H CB 1.413 31.088 29.762 -0.145 0.000 1.467 199 H HN 0.384 nan 8.280 nan 0.000 0.501 200 P HA -0.260 nan 4.420 nan 0.000 0.217 200 P C 1.496 178.610 177.300 -0.310 0.000 1.162 200 P CA 2.468 65.433 63.100 -0.225 0.000 0.901 200 P CB 0.179 31.780 31.700 -0.164 0.000 0.793 201 A N -1.044 121.460 122.820 -0.528 0.000 1.927 201 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 201 A C 2.175 179.604 177.584 -0.257 0.000 1.185 201 A CA 2.523 54.317 52.037 -0.405 0.000 0.639 201 A CB -1.428 17.298 19.000 -0.456 0.000 0.820 201 A HN 0.224 nan 8.150 nan 0.000 0.451 202 S N -0.698 114.824 115.700 -0.297 0.000 2.556 202 S HA 0.240 4.710 4.470 -0.001 0.000 0.216 202 S C 0.538 175.129 174.600 -0.017 0.000 0.970 202 S CA 0.576 58.771 58.200 -0.009 0.000 0.912 202 S CB 0.070 63.404 63.200 0.223 0.000 0.790 202 S HN 0.611 nan 8.310 nan 0.000 0.504 203 S N 2.027 117.682 115.700 -0.076 0.000 3.631 203 S HA -0.129 4.341 4.470 -0.001 0.000 0.366 203 S C 0.075 174.667 174.600 -0.014 0.000 0.993 203 S CA 0.620 58.793 58.200 -0.046 0.000 1.167 203 S CB -1.716 61.466 63.200 -0.030 0.000 0.909 203 S HN 0.606 nan 8.310 nan 0.000 0.478 204 T N 1.602 116.158 114.554 0.003 0.000 2.912 204 T HA 0.682 5.032 4.350 -0.001 0.000 0.288 204 T C -0.172 174.526 174.700 -0.003 0.000 1.030 204 T CA -0.791 61.322 62.100 0.022 0.000 1.020 204 T CB 1.924 70.835 68.868 0.072 0.000 1.056 204 T HN 0.210 nan 8.240 nan 0.000 0.480 205 K N 1.511 121.900 120.400 -0.018 0.000 2.553 205 K HA 0.620 4.940 4.320 -0.001 0.000 0.250 205 K C -1.730 174.841 176.600 -0.048 0.000 0.953 205 K CA -0.617 55.646 56.287 -0.040 0.000 0.800 205 K CB 2.404 34.881 32.500 -0.038 0.000 1.243 205 K HN 0.320 nan 8.250 nan 0.000 0.435 206 V N 2.310 122.180 119.914 -0.073 0.000 2.735 206 V HA 0.412 4.532 4.120 -0.001 0.000 0.310 206 V C -1.032 175.003 176.094 -0.099 0.000 1.061 206 V CA -0.875 61.377 62.300 -0.080 0.000 0.913 206 V CB 2.232 33.997 31.823 -0.096 0.000 1.005 206 V HN 0.700 nan 8.190 nan 0.000 0.428 207 D N 3.399 123.752 120.400 -0.077 0.000 2.505 207 D HA 0.489 5.128 4.640 -0.001 0.000 0.249 207 D C -0.784 175.482 176.300 -0.057 0.000 1.082 207 D CA -0.604 53.347 54.000 -0.081 0.000 0.839 207 D CB 2.347 43.117 40.800 -0.050 0.000 1.317 207 D HN 0.227 nan 8.370 nan 0.000 0.497 208 K N 1.732 122.089 120.400 -0.071 0.000 2.502 208 K HA 0.252 4.572 4.320 -0.001 0.000 0.254 208 K C -0.167 176.451 176.600 0.031 0.000 0.947 208 K CA -0.617 55.660 56.287 -0.016 0.000 0.834 208 K CB 2.683 35.169 32.500 -0.023 0.000 1.112 208 K HN 0.274 nan 8.250 nan 0.000 0.427 209 K N 3.727 124.172 120.400 0.075 0.000 2.298 209 K HA 0.208 4.527 4.320 -0.001 0.000 0.280 209 K C -0.081 176.628 176.600 0.183 0.000 1.032 209 K CA -0.494 55.873 56.287 0.132 0.000 0.958 209 K CB 0.586 33.160 32.500 0.123 0.000 0.978 209 K HN 0.403 nan 8.250 nan 0.000 0.472 210 I N 5.812 126.535 120.570 0.256 0.000 2.278 210 I HA 0.079 4.249 4.170 -0.001 0.000 0.296 210 I C -0.143 176.259 176.117 0.474 0.000 1.121 210 I CA -0.369 61.098 61.300 0.279 0.000 1.267 210 I CB 0.446 38.521 38.000 0.126 0.000 1.447 210 I HN 0.265 nan 8.210 nan 0.000 0.509 211 V N 9.354 129.478 119.914 0.350 0.000 2.439 211 V HA 0.305 4.424 4.120 -0.001 0.000 0.282 211 V C -1.622 174.691 176.094 0.366 0.000 1.039 211 V CA -1.377 61.112 62.300 0.315 0.000 0.913 211 V CB 1.316 33.241 31.823 0.170 0.000 0.983 211 V HN 0.584 nan 8.190 nan 0.000 0.460 212 P HA 0.191 nan 4.420 nan 0.000 0.269 212 P C -0.173 177.220 177.300 0.155 0.000 1.209 212 P CA -0.223 63.039 63.100 0.270 0.000 0.776 212 P CB 0.953 32.586 31.700 -0.112 0.000 0.876 213 R N 0.000 120.593 120.500 0.156 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.157 56.100 0.095 0.000 0.921 213 R CB 0.000 30.354 30.300 0.090 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535