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 3mob_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.329 176.300 0.048 0.000 0.893 1 R CA 0.000 56.120 56.100 0.034 0.000 0.921 1 R CB 0.000 30.319 30.300 0.032 0.000 0.687 2 I N 3.439 124.034 120.570 0.042 0.000 2.416 2 I HA 0.189 4.456 4.170 0.162 0.000 0.288 2 I C -0.314 175.856 176.117 0.087 0.000 1.051 2 I CA 0.560 61.904 61.300 0.073 0.000 1.375 2 I CB 1.486 39.465 38.000 -0.035 0.000 1.407 2 I HN 0.003 nan 8.210 nan 0.000 0.516 3 T N 7.299 121.929 114.554 0.126 0.000 2.861 3 T HA 0.676 5.123 4.350 0.162 0.000 0.287 3 T C -0.504 174.297 174.700 0.168 0.000 1.003 3 T CA -0.583 61.588 62.100 0.119 0.000 0.977 3 T CB 1.780 70.698 68.868 0.084 0.000 0.996 3 T HN 0.200 nan 8.240 nan 0.000 0.448 4 L N 2.471 123.786 121.223 0.154 0.000 2.386 4 L HA 0.668 5.105 4.340 0.162 0.000 0.271 4 L C -0.235 176.708 176.870 0.122 0.000 0.993 4 L CA -0.669 54.270 54.840 0.164 0.000 0.819 4 L CB 2.029 44.168 42.059 0.133 0.000 1.294 4 L HN 0.441 nan 8.230 nan 0.000 0.414 5 K N 2.041 122.506 120.400 0.108 0.000 2.471 5 K HA 0.530 4.948 4.320 0.162 0.000 0.252 5 K C -1.146 175.515 176.600 0.101 0.000 0.938 5 K CA -0.640 55.704 56.287 0.095 0.000 0.796 5 K CB 1.563 34.107 32.500 0.073 0.000 1.161 5 K HN 0.505 nan 8.250 nan 0.000 0.425 6 E N 1.266 121.537 120.200 0.119 0.000 2.331 6 E HA 0.215 4.662 4.350 0.162 0.000 0.272 6 E C -0.756 175.928 176.600 0.139 0.000 1.036 6 E CA -0.274 56.230 56.400 0.172 0.000 0.864 6 E CB 1.598 31.432 29.700 0.224 0.000 1.035 6 E HN 0.542 nan 8.360 nan 0.000 0.408 7 S N 1.036 116.822 115.700 0.143 0.000 2.549 7 S HA 0.929 5.497 4.470 0.162 0.000 0.280 7 S C -0.115 174.522 174.600 0.062 0.000 1.109 7 S CA -0.104 58.146 58.200 0.085 0.000 0.905 7 S CB 1.972 65.207 63.200 0.059 0.000 1.081 7 S HN 0.759 nan 8.310 nan 0.000 0.477 8 G N 1.234 110.051 108.800 0.028 0.000 2.315 8 G HA2 0.479 4.536 3.960 0.162 0.000 0.294 8 G HA3 0.479 4.536 3.960 0.162 0.000 0.294 8 G C -3.473 171.422 174.900 -0.009 0.000 1.300 8 G CA -0.652 44.443 45.100 -0.007 0.000 0.843 8 G HN 0.751 nan 8.290 nan 0.000 0.527 9 P HA 0.354 nan 4.420 nan 0.000 0.280 9 P C -2.187 175.112 177.300 -0.001 0.000 1.244 9 P CA -1.202 61.891 63.100 -0.011 0.000 0.784 9 P CB 1.974 33.662 31.700 -0.020 0.000 0.913 10 P HA -0.007 nan 4.420 nan 0.000 0.217 10 P C 0.205 177.533 177.300 0.047 0.000 1.151 10 P CA 0.962 64.079 63.100 0.029 0.000 0.828 10 P CB 0.189 31.903 31.700 0.023 0.000 0.788 11 L N -0.778 120.477 121.223 0.052 0.000 2.385 11 L HA 0.533 4.970 4.340 0.162 0.000 0.273 11 L C -1.185 175.719 176.870 0.057 0.000 0.990 11 L CA -0.874 54.017 54.840 0.085 0.000 0.821 11 L CB 2.208 44.344 42.059 0.129 0.000 1.279 11 L HN -0.376 nan 8.230 nan 0.000 0.412 12 V N 3.925 123.870 119.914 0.052 0.000 2.876 12 V HA 0.531 4.749 4.120 0.162 0.000 0.312 12 V C -0.292 175.817 176.094 0.024 0.000 1.085 12 V CA -1.003 61.310 62.300 0.021 0.000 0.945 12 V CB 2.188 34.005 31.823 -0.011 0.000 1.017 12 V HN 0.687 nan 8.190 nan 0.000 0.428 13 K N 3.177 123.582 120.400 0.007 0.000 2.118 13 K HA 0.460 4.877 4.320 0.162 0.000 0.264 13 K C -2.622 173.969 176.600 -0.016 0.000 1.000 13 K CA -1.594 54.690 56.287 -0.006 0.000 0.929 13 K CB 0.960 33.453 32.500 -0.012 0.000 1.021 13 K HN 0.368 nan 8.250 nan 0.000 0.463 14 P HA -0.046 nan 4.420 nan 0.000 0.268 14 P C -0.181 177.104 177.300 -0.026 0.000 1.205 14 P CA 0.574 63.660 63.100 -0.024 0.000 0.771 14 P CB 0.727 32.409 31.700 -0.031 0.000 0.858 15 T N -1.680 112.858 114.554 -0.026 0.000 6.424 15 T HA -0.201 4.247 4.350 0.162 0.000 0.279 15 T C 0.371 175.052 174.700 -0.031 0.000 2.176 15 T CA 0.588 62.671 62.100 -0.028 0.000 3.628 15 T CB -2.100 66.752 68.868 -0.026 0.000 1.165 15 T HN 0.493 nan 8.240 nan 0.000 1.080 16 Q N 0.956 120.737 119.800 -0.031 0.000 2.308 16 Q HA 0.605 5.042 4.340 0.162 0.000 0.207 16 Q C -0.174 175.797 176.000 -0.047 0.000 1.035 16 Q CA -0.214 55.568 55.803 -0.035 0.000 1.008 16 Q CB 0.677 29.397 28.738 -0.031 0.000 1.168 16 Q HN 0.429 nan 8.270 nan 0.000 0.565 17 T N 1.345 115.867 114.554 -0.053 0.000 2.807 17 T HA 0.461 4.908 4.350 0.162 0.000 0.279 17 T C -1.026 173.622 174.700 -0.086 0.000 0.993 17 T CA -0.571 61.486 62.100 -0.071 0.000 0.970 17 T CB 0.736 69.563 68.868 -0.067 0.000 0.950 17 T HN 0.302 nan 8.240 nan 0.000 0.441 18 L N 3.458 124.609 121.223 -0.119 0.000 2.313 18 L HA 0.700 5.138 4.340 0.162 0.000 0.283 18 L C -0.476 176.280 176.870 -0.189 0.000 1.013 18 L CA 0.148 54.896 54.840 -0.154 0.000 0.816 18 L CB 1.604 43.546 42.059 -0.196 0.000 1.236 18 L HN 0.547 nan 8.230 nan 0.000 0.419 19 T N 6.467 120.921 114.554 -0.166 0.000 2.812 19 T HA 0.648 5.096 4.350 0.162 0.000 0.282 19 T C -0.551 174.043 174.700 -0.177 0.000 0.990 19 T CA -0.283 61.716 62.100 -0.168 0.000 0.960 19 T CB 0.850 69.655 68.868 -0.105 0.000 0.948 19 T HN 0.473 nan 8.240 nan 0.000 0.438 20 L N 2.492 123.568 121.223 -0.245 0.000 2.354 20 L HA 0.711 5.149 4.340 0.162 0.000 0.269 20 L C -0.020 176.839 176.870 -0.018 0.000 1.005 20 L CA -0.903 53.828 54.840 -0.183 0.000 0.819 20 L CB 2.429 44.248 42.059 -0.400 0.000 1.311 20 L HN 0.538 nan 8.230 nan 0.000 0.423 21 T N 0.100 114.754 114.554 0.167 0.000 2.861 21 T HA 0.300 4.747 4.350 0.162 0.000 0.287 21 T C -1.073 173.838 174.700 0.352 0.000 1.003 21 T CA -0.377 61.870 62.100 0.246 0.000 0.977 21 T CB 1.784 70.720 68.868 0.114 0.000 0.996 21 T HN 0.570 nan 8.240 nan 0.000 0.448 22 c N 3.114 121.926 118.600 0.354 0.000 2.303 22 c HA 0.739 5.406 4.570 0.162 0.000 0.326 22 c C 0.071 174.252 174.090 0.151 0.000 1.285 22 c CA -0.256 56.195 56.329 0.202 0.000 1.675 22 c CB -0.481 42.080 42.510 0.084 0.000 2.289 22 c HN 0.916 nan 8.230 nan 0.000 0.512 23 S N 5.197 120.944 115.700 0.079 0.000 2.478 23 S HA 0.799 5.366 4.470 0.162 0.000 0.312 23 S C -0.747 173.844 174.600 -0.014 0.000 1.094 23 S CA -0.407 57.747 58.200 -0.077 0.000 1.081 23 S CB 0.835 63.991 63.200 -0.073 0.000 1.007 23 S HN 0.683 nan 8.310 nan 0.000 0.475 24 F N -0.008 119.879 119.950 -0.104 0.000 2.631 24 F HA 0.935 5.478 4.527 0.027 0.000 0.328 24 F C -0.008 175.667 175.800 -0.208 0.000 1.067 24 F CA -1.088 56.821 58.000 -0.152 0.000 0.969 24 F CB 1.225 40.081 39.000 -0.239 0.000 1.332 24 F HN 0.512 nan 8.300 nan 0.000 0.490 25 S N -0.823 114.918 115.700 0.069 0.000 2.588 25 S HA 0.692 5.259 4.470 0.162 0.000 0.275 25 S C 0.041 174.678 174.600 0.061 0.000 1.130 25 S CA -0.310 57.890 58.200 -0.001 0.000 0.855 25 S CB 1.201 64.397 63.200 -0.007 0.000 1.116 25 S HN 2.385 nan 8.310 nan 0.000 0.472 26 G N 0.436 109.265 108.800 0.048 0.000 2.175 26 G HA2 -0.070 3.987 3.960 0.162 0.000 0.244 26 G HA3 -0.070 3.987 3.960 0.162 0.000 0.244 26 G C -0.190 174.832 174.900 0.203 0.000 0.982 26 G CA 0.509 45.672 45.100 0.106 0.000 0.641 26 G HN 2.026 nan 8.290 nan 0.000 0.527 27 F N -1.120 118.862 119.950 0.054 0.000 2.741 27 F HA 0.861 5.451 4.527 0.104 0.000 0.313 27 F C -0.593 175.307 175.800 0.168 0.000 1.153 27 F CA -0.908 57.117 58.000 0.042 0.000 0.931 27 F CB 1.205 40.145 39.000 -0.101 0.000 1.335 27 F HN 0.490 nan 8.300 nan 0.000 0.460 28 S N 0.741 116.598 115.700 0.262 0.000 2.548 28 S HA 0.567 5.134 4.470 0.162 0.000 0.286 28 S C -0.394 174.381 174.600 0.292 0.000 1.098 28 S CA -0.748 57.568 58.200 0.193 0.000 0.930 28 S CB 1.761 65.046 63.200 0.142 0.000 1.070 28 S HN 0.923 nan 8.310 nan 0.000 0.480 29 L N 3.303 124.685 121.223 0.264 0.000 2.591 29 L HA 0.159 4.597 4.340 0.162 0.000 0.228 29 L C 1.902 178.874 176.870 0.169 0.000 1.133 29 L CA 0.490 55.477 54.840 0.244 0.000 0.880 29 L CB 0.061 42.277 42.059 0.261 0.000 1.033 29 L HN 0.832 nan 8.230 nan 0.000 0.450 30 S N -2.699 113.093 115.700 0.154 0.000 2.575 30 S HA 0.036 4.604 4.470 0.162 0.000 0.215 30 S C 0.521 175.207 174.600 0.143 0.000 0.966 30 S CA -0.511 57.764 58.200 0.125 0.000 0.911 30 S CB -0.196 63.066 63.200 0.104 0.000 0.780 30 S HN 0.180 nan 8.310 nan 0.000 0.514 31 D N 1.962 122.465 120.400 0.171 0.000 2.423 31 D HA 0.176 4.913 4.640 0.162 0.000 0.238 31 D C -0.534 175.876 176.300 0.185 0.000 1.142 31 D CA -0.168 53.944 54.000 0.186 0.000 0.884 31 D CB 0.219 41.143 40.800 0.207 0.000 1.199 31 D HN 0.397 nan 8.370 nan 0.000 0.438 32 F N 0.913 120.901 119.950 0.064 0.000 2.472 32 F HA 0.366 4.990 4.527 0.161 0.000 0.364 32 F C 1.473 177.295 175.800 0.037 0.000 1.090 32 F CA 0.558 58.586 58.000 0.046 0.000 1.188 32 F CB 0.368 39.385 39.000 0.029 0.000 1.105 32 F HN 0.506 nan 8.300 nan 0.000 0.536 33 G N 3.610 112.100 108.800 -0.517 0.000 2.179 33 G HA2 -0.253 3.804 3.960 0.162 0.000 0.260 33 G HA3 -0.253 3.804 3.960 0.162 0.000 0.260 33 G C 0.068 174.926 174.900 -0.070 0.000 0.977 33 G CA 0.033 44.895 45.100 -0.396 0.000 0.641 33 G HN 0.753 nan 8.290 nan 0.000 0.533 34 V N 0.326 120.224 119.914 -0.026 0.000 3.287 34 V HA 0.605 4.822 4.120 0.162 0.000 0.306 34 V C 1.175 177.241 176.094 -0.047 0.000 1.103 34 V CA 1.099 63.367 62.300 -0.053 0.000 1.159 34 V CB 1.290 33.127 31.823 0.024 0.000 1.036 34 V HN 1.597 nan 8.190 nan 0.000 0.487 35 G N 0.795 109.369 108.800 -0.376 0.000 2.368 35 G HA2 0.455 4.513 3.960 0.162 0.000 0.293 35 G HA3 0.455 4.513 3.960 0.162 0.000 0.293 35 G C -2.399 172.235 174.900 -0.443 0.000 1.467 35 G CA -0.812 44.100 45.100 -0.313 0.000 0.804 35 G HN 0.556 nan 8.290 nan 0.000 0.535 36 W N -0.373 120.767 121.300 -0.268 0.000 2.785 36 W HA 0.786 5.562 4.660 0.194 0.000 0.333 36 W C -0.506 175.914 176.519 -0.165 0.000 1.062 36 W CA -0.649 56.606 57.345 -0.149 0.000 1.233 36 W CB 2.335 31.739 29.460 -0.093 0.000 1.413 36 W HN 0.418 nan 8.180 nan 0.000 0.489 37 I N 2.800 123.528 120.570 0.264 0.000 2.802 37 I HA 0.526 4.793 4.170 0.162 0.000 0.298 37 I C -0.404 175.915 176.117 0.337 0.000 1.176 37 I CA -1.179 60.283 61.300 0.270 0.000 1.025 37 I CB 2.234 40.430 38.000 0.327 0.000 1.243 37 I HN 0.399 nan 8.210 nan 0.000 0.424 38 R N 3.802 124.410 120.500 0.179 0.000 2.795 38 R HA 0.724 5.162 4.340 0.162 0.000 0.275 38 R C -1.462 174.866 176.300 0.047 0.000 0.981 38 R CA -0.859 55.194 56.100 -0.077 0.000 0.917 38 R CB 2.073 32.039 30.300 -0.556 0.000 1.202 38 R HN 0.657 nan 8.270 nan 0.000 0.469 39 Q N 2.658 122.462 119.800 0.007 0.000 2.320 39 Q HA 0.422 4.860 4.340 0.162 0.000 0.268 39 Q C -2.527 173.471 176.000 -0.002 0.000 1.023 39 Q CA -2.240 53.609 55.803 0.077 0.000 0.744 39 Q CB 2.618 31.489 28.738 0.221 0.000 1.246 39 Q HN 0.466 nan 8.270 nan 0.000 0.462 40 P HA 0.163 nan 4.420 nan 0.000 0.272 40 P C -2.600 174.721 177.300 0.036 0.000 1.230 40 P CA -1.237 61.869 63.100 0.010 0.000 0.788 40 P CB 0.248 31.961 31.700 0.022 0.000 0.949 41 P HA 0.105 nan 4.420 nan 0.000 0.271 41 P C 0.820 178.155 177.300 0.058 0.000 1.233 41 P CA 1.167 64.303 63.100 0.060 0.000 0.764 41 P CB -0.047 31.700 31.700 0.077 0.000 0.825 42 G N 2.099 110.933 108.800 0.057 0.000 2.159 42 G HA2 -0.234 3.824 3.960 0.162 0.000 0.256 42 G HA3 -0.234 3.824 3.960 0.162 0.000 0.256 42 G C 0.183 175.111 174.900 0.045 0.000 0.977 42 G CA -0.056 45.075 45.100 0.051 0.000 0.652 42 G HN 0.510 nan 8.290 nan 0.000 0.531 43 K N -0.298 120.130 120.400 0.048 0.000 2.346 43 K HA 0.809 5.226 4.320 0.162 0.000 0.238 43 K C 0.531 177.162 176.600 0.052 0.000 1.039 43 K CA -0.298 56.016 56.287 0.046 0.000 0.861 43 K CB 1.829 34.356 32.500 0.044 0.000 1.278 43 K HN 0.449 nan 8.250 nan 0.000 0.460 44 A N 0.893 123.744 122.820 0.051 0.000 2.296 44 A HA 0.387 4.805 4.320 0.162 0.000 0.264 44 A C -0.053 177.580 177.584 0.082 0.000 1.097 44 A CA -0.430 51.641 52.037 0.057 0.000 0.811 44 A CB -0.078 18.953 19.000 0.051 0.000 1.072 44 A HN 0.558 nan 8.150 nan 0.000 0.495 45 L N 0.533 121.816 121.223 0.099 0.000 2.426 45 L HA 0.341 4.779 4.340 0.162 0.000 0.271 45 L C 0.658 177.627 176.870 0.165 0.000 1.169 45 L CA 0.223 55.155 54.840 0.154 0.000 0.836 45 L CB 0.396 42.561 42.059 0.176 0.000 1.112 45 L HN 0.806 nan 8.230 nan 0.000 0.465 46 E N 1.875 122.188 120.200 0.187 0.000 2.234 46 E HA 0.160 4.608 4.350 0.162 0.000 0.266 46 E C -1.696 175.067 176.600 0.271 0.000 0.877 46 E CA -0.820 55.701 56.400 0.202 0.000 0.758 46 E CB 1.410 31.194 29.700 0.139 0.000 1.170 46 E HN 0.495 nan 8.360 nan 0.000 0.415 47 W N 6.261 127.627 121.300 0.110 0.000 2.287 47 W HA 0.242 4.998 4.660 0.161 0.000 0.313 47 W C -0.366 176.227 176.519 0.124 0.000 1.267 47 W CA -0.124 57.288 57.345 0.111 0.000 1.201 47 W CB 0.575 30.081 29.460 0.077 0.000 1.196 47 W HN 0.651 nan 8.180 nan 0.000 0.536 48 L N 4.462 125.430 121.223 -0.425 0.000 2.435 48 L HA 0.569 5.007 4.340 0.162 0.000 0.195 48 L C 0.834 177.252 176.870 -0.754 0.000 1.072 48 L CA 0.227 54.846 54.840 -0.369 0.000 0.833 48 L CB -0.649 41.361 42.059 -0.082 0.000 1.081 48 L HN 0.484 nan 8.230 nan 0.000 0.485 49 A N -0.260 121.965 122.820 -0.991 0.000 2.601 49 A HA 0.720 5.137 4.320 0.162 0.000 0.291 49 A C -1.902 175.354 177.584 -0.547 0.000 1.075 49 A CA -0.300 51.280 52.037 -0.761 0.000 0.671 49 A CB 1.872 20.736 19.000 -0.226 0.000 1.277 49 A HN 0.029 nan 8.150 nan 0.000 0.417 50 I N 0.512 120.896 120.570 -0.310 0.000 2.722 50 I HA 0.726 4.994 4.170 0.162 0.000 0.295 50 I C -1.591 174.350 176.117 -0.294 0.000 1.161 50 I CA -0.847 60.319 61.300 -0.223 0.000 1.032 50 I CB 1.643 39.582 38.000 -0.102 0.000 1.244 50 I HN 0.753 nan 8.210 nan 0.000 0.421 51 I N 6.494 126.866 120.570 -0.331 0.000 2.509 51 I HA 0.480 4.748 4.170 0.162 0.000 0.293 51 I C -1.372 174.501 176.117 -0.406 0.000 1.020 51 I CA -0.413 60.730 61.300 -0.260 0.000 1.088 51 I CB 1.352 39.308 38.000 -0.072 0.000 1.267 51 I HN 0.533 nan 8.210 nan 0.000 0.430 52 Y N 3.263 123.538 120.300 -0.043 0.000 2.596 52 Y HA 0.244 4.894 4.550 0.167 0.000 0.326 52 Y C 1.647 177.522 175.900 -0.042 0.000 1.167 52 Y CA -0.207 57.855 58.100 -0.064 0.000 1.246 52 Y CB 1.286 39.686 38.460 -0.099 0.000 1.347 52 Y HN 0.605 nan 8.280 nan 0.000 0.515 53 S N -0.883 114.890 115.700 0.121 0.000 2.442 53 S HA -0.179 4.388 4.470 0.162 0.000 0.236 53 S C 0.800 175.427 174.600 0.046 0.000 1.007 53 S CA 1.448 59.687 58.200 0.066 0.000 0.965 53 S CB -0.469 62.752 63.200 0.036 0.000 0.773 53 S HN 0.802 nan 8.310 nan 0.000 0.504 54 D N 0.031 120.449 120.400 0.029 0.000 2.340 54 D HA 0.135 4.872 4.640 0.162 0.000 0.217 54 D C 0.103 176.427 176.300 0.040 0.000 1.081 54 D CA 0.281 54.289 54.000 0.013 0.000 0.842 54 D CB -0.580 40.196 40.800 -0.041 0.000 0.934 54 D HN 0.240 nan 8.370 nan 0.000 0.511 55 D N -0.186 120.254 120.400 0.067 0.000 3.068 55 D HA -0.182 4.556 4.640 0.162 0.000 0.218 55 D C -0.921 175.422 176.300 0.071 0.000 1.145 55 D CA 0.699 54.738 54.000 0.065 0.000 0.896 55 D CB -1.154 39.676 40.800 0.051 0.000 1.105 55 D HN 0.358 nan 8.370 nan 0.000 0.423 56 D N 0.539 121.002 120.400 0.105 0.000 2.351 56 D HA 0.352 5.089 4.640 0.162 0.000 0.251 56 D C 0.086 176.486 176.300 0.167 0.000 1.137 56 D CA 0.129 54.201 54.000 0.121 0.000 0.879 56 D CB 0.464 41.318 40.800 0.090 0.000 1.181 56 D HN 0.344 nan 8.370 nan 0.000 0.448 57 K N 2.077 122.515 120.400 0.063 0.000 2.502 57 K HA 0.703 5.120 4.320 0.162 0.000 0.257 57 K C -0.781 175.727 176.600 -0.153 0.000 0.938 57 K CA -1.160 55.082 56.287 -0.075 0.000 0.819 57 K CB 2.149 34.544 32.500 -0.174 0.000 1.333 57 K HN 0.148 nan 8.250 nan 0.000 0.434 58 R N 1.782 122.132 120.500 -0.249 0.000 2.725 58 R HA 0.409 4.847 4.340 0.162 0.000 0.277 58 R C -1.369 174.756 176.300 -0.292 0.000 0.987 58 R CA -0.750 55.269 56.100 -0.134 0.000 0.901 58 R CB 1.495 31.899 30.300 0.173 0.000 1.207 58 R HN 0.717 nan 8.270 nan 0.000 0.463 59 Y N -0.805 119.594 120.300 0.164 0.000 2.570 59 Y HA 0.327 4.974 4.550 0.162 0.000 0.345 59 Y C 0.812 176.836 175.900 0.206 0.000 1.014 59 Y CA -0.793 57.346 58.100 0.066 0.000 1.063 59 Y CB 1.925 40.398 38.460 0.020 0.000 1.272 59 Y HN 0.469 nan 8.280 nan 0.000 0.477 60 S N 2.132 118.020 115.700 0.314 0.000 2.549 60 S HA 0.089 4.656 4.470 0.162 0.000 0.286 60 S C -1.796 172.948 174.600 0.241 0.000 1.314 60 S CA -1.069 57.341 58.200 0.350 0.000 1.062 60 S CB 0.620 63.968 63.200 0.246 0.000 0.865 60 S HN 0.441 nan 8.310 nan 0.000 0.498 61 P HA -0.087 nan 4.420 nan 0.000 0.216 61 P C 1.676 179.034 177.300 0.096 0.000 1.153 61 P CA 1.297 64.480 63.100 0.138 0.000 0.848 61 P CB -0.124 31.646 31.700 0.116 0.000 0.787 62 S N -0.994 114.763 115.700 0.097 0.000 2.399 62 S HA -0.085 4.483 4.470 0.162 0.000 0.231 62 S C 1.717 176.347 174.600 0.050 0.000 1.022 62 S CA 1.110 59.350 58.200 0.068 0.000 0.983 62 S CB -1.379 61.864 63.200 0.071 0.000 0.803 62 S HN 0.081 nan 8.310 nan 0.000 0.480 63 L N 0.989 122.247 121.223 0.059 0.000 2.693 63 L HA 0.310 4.748 4.340 0.162 0.000 0.235 63 L C 2.132 178.987 176.870 -0.025 0.000 1.127 63 L CA 0.019 54.872 54.840 0.021 0.000 0.914 63 L CB -0.264 41.815 42.059 0.033 0.000 1.193 63 L HN 0.234 nan 8.230 nan 0.000 0.502 64 N N 0.671 119.370 118.700 -0.001 0.000 2.049 64 N HA -0.275 4.563 4.740 0.162 0.000 0.198 64 N C 1.915 177.301 175.510 -0.206 0.000 1.030 64 N CA 2.484 55.486 53.050 -0.080 0.000 0.870 64 N CB -0.167 38.335 38.487 0.026 0.000 1.045 64 N HN 0.411 nan 8.380 nan 0.000 0.434 65 T N -2.132 112.354 114.554 -0.113 0.000 2.822 65 T HA -0.119 4.329 4.350 0.162 0.000 0.270 65 T C 1.664 176.281 174.700 -0.139 0.000 1.064 65 T CA 1.153 63.187 62.100 -0.111 0.000 1.131 65 T CB -0.267 68.565 68.868 -0.061 0.000 0.858 65 T HN 0.315 nan 8.240 nan 0.000 0.483 66 R N 0.128 120.542 120.500 -0.142 0.000 2.334 66 R HA 0.423 4.861 4.340 0.162 0.000 0.212 66 R C 0.140 176.330 176.300 -0.184 0.000 0.897 66 R CA -0.070 55.950 56.100 -0.134 0.000 1.056 66 R CB 0.305 30.552 30.300 -0.089 0.000 1.046 66 R HN 0.378 nan 8.270 nan 0.000 0.513 67 L N 1.363 122.416 121.223 -0.284 0.000 2.307 67 L HA 0.394 4.831 4.340 0.162 0.000 0.284 67 L C -0.432 176.141 176.870 -0.495 0.000 1.023 67 L CA -0.356 54.286 54.840 -0.330 0.000 0.810 67 L CB 2.154 44.051 42.059 -0.270 0.000 1.231 67 L HN -0.104 nan 8.230 nan 0.000 0.423 68 T N 3.986 118.406 114.554 -0.223 0.000 2.848 68 T HA 0.546 4.994 4.350 0.162 0.000 0.285 68 T C -0.674 174.085 174.700 0.098 0.000 0.995 68 T CA -0.343 61.721 62.100 -0.062 0.000 0.970 68 T CB 2.209 71.036 68.868 -0.068 0.000 0.976 68 T HN 0.369 nan 8.240 nan 0.000 0.441 69 I N 3.362 124.092 120.570 0.267 0.000 2.509 69 I HA 0.713 4.980 4.170 0.162 0.000 0.293 69 I C -0.328 175.853 176.117 0.106 0.000 1.020 69 I CA -0.167 61.217 61.300 0.141 0.000 1.088 69 I CB 1.574 39.639 38.000 0.108 0.000 1.267 69 I HN 0.852 nan 8.210 nan 0.000 0.430 70 T N 3.733 118.339 114.554 0.087 0.000 2.843 70 T HA 0.594 5.042 4.350 0.162 0.000 0.302 70 T C -1.191 173.566 174.700 0.095 0.000 1.232 70 T CA -0.914 61.232 62.100 0.077 0.000 1.009 70 T CB 2.031 70.933 68.868 0.055 0.000 1.254 70 T HN 0.739 nan 8.240 nan 0.000 0.504 71 K N 0.369 120.820 120.400 0.086 0.000 2.512 71 K HA 0.641 5.059 4.320 0.162 0.000 0.263 71 K C -1.980 174.666 176.600 0.076 0.000 0.966 71 K CA -0.845 55.505 56.287 0.104 0.000 0.851 71 K CB 2.432 35.004 32.500 0.120 0.000 1.395 71 K HN 0.542 nan 8.250 nan 0.000 0.440 72 D N 1.765 122.206 120.400 0.068 0.000 2.469 72 D HA 0.203 4.940 4.640 0.162 0.000 0.251 72 D C 0.100 176.420 176.300 0.032 0.000 1.173 72 D CA -0.389 53.633 54.000 0.036 0.000 0.882 72 D CB 2.004 42.807 40.800 0.005 0.000 1.129 72 D HN 0.619 nan 8.370 nan 0.000 0.549 73 T N 0.938 115.522 114.554 0.050 0.000 2.788 73 T HA -0.155 4.293 4.350 0.162 0.000 0.268 73 T C 1.959 176.664 174.700 0.009 0.000 1.044 73 T CA 1.782 63.917 62.100 0.059 0.000 1.139 73 T CB 0.061 68.972 68.868 0.071 0.000 0.867 73 T HN 0.506 nan 8.240 nan 0.000 0.454 74 S N 1.604 117.300 115.700 -0.006 0.000 2.383 74 S HA -0.025 4.542 4.470 0.162 0.000 0.227 74 S C 1.822 176.381 174.600 -0.069 0.000 1.026 74 S CA 0.760 58.944 58.200 -0.027 0.000 0.981 74 S CB -0.285 62.906 63.200 -0.015 0.000 0.818 74 S HN 0.445 nan 8.310 nan 0.000 0.472 75 K N 0.848 121.195 120.400 -0.088 0.000 2.426 75 K HA 0.196 4.613 4.320 0.162 0.000 0.193 75 K C -0.257 176.189 176.600 -0.257 0.000 1.028 75 K CA 0.065 56.273 56.287 -0.132 0.000 1.047 75 K CB -0.072 32.370 32.500 -0.097 0.000 0.821 75 K HN 0.253 nan 8.250 nan 0.000 0.513 76 N N 2.449 120.943 118.700 -0.343 0.000 2.727 76 N HA -0.175 4.663 4.740 0.162 0.000 0.251 76 N C -1.144 173.775 175.510 -0.984 0.000 1.040 76 N CA 1.056 53.599 53.050 -0.844 0.000 0.712 76 N CB -0.937 37.007 38.487 -0.905 0.000 0.912 76 N HN 0.432 nan 8.380 nan 0.000 0.545 77 Q N -0.777 118.787 119.800 -0.394 0.000 2.416 77 Q HA 0.706 5.143 4.340 0.162 0.000 0.281 77 Q C -0.832 175.240 176.000 0.120 0.000 1.067 77 Q CA -0.793 54.931 55.803 -0.133 0.000 0.809 77 Q CB 2.876 31.563 28.738 -0.085 0.000 1.418 77 Q HN 0.024 nan 8.270 nan 0.000 0.411 78 V N 1.344 121.397 119.914 0.232 0.000 2.789 78 V HA 0.573 4.791 4.120 0.162 0.000 0.311 78 V C -0.876 175.401 176.094 0.305 0.000 1.073 78 V CA -0.706 61.761 62.300 0.278 0.000 0.921 78 V CB 2.287 34.311 31.823 0.336 0.000 1.009 78 V HN 0.527 nan 8.190 nan 0.000 0.426 79 V N 4.713 124.763 119.914 0.227 0.000 2.656 79 V HA 0.555 4.772 4.120 0.162 0.000 0.307 79 V C -0.908 175.181 176.094 -0.008 0.000 1.051 79 V CA -0.629 61.746 62.300 0.124 0.000 0.893 79 V CB 1.930 33.779 31.823 0.044 0.000 0.999 79 V HN 0.650 nan 8.190 nan 0.000 0.426 80 L N 5.941 126.995 121.223 -0.283 0.000 2.322 80 L HA 0.770 5.208 4.340 0.162 0.000 0.281 80 L C -0.552 176.097 176.870 -0.368 0.000 1.014 80 L CA 0.047 54.594 54.840 -0.489 0.000 0.815 80 L CB 1.847 43.193 42.059 -1.188 0.000 1.247 80 L HN 0.450 nan 8.230 nan 0.000 0.421 81 V N 5.208 124.974 119.914 -0.245 0.000 2.715 81 V HA 0.917 5.134 4.120 0.162 0.000 0.310 81 V C -0.565 175.409 176.094 -0.200 0.000 1.054 81 V CA -0.267 61.913 62.300 -0.200 0.000 0.928 81 V CB 1.988 33.732 31.823 -0.131 0.000 1.007 81 V HN 0.761 nan 8.190 nan 0.000 0.437 82 V N 0.487 120.379 119.914 -0.036 0.000 3.216 82 V HA 0.902 5.119 4.120 0.162 0.000 0.273 82 V C -0.917 175.168 176.094 -0.015 0.000 1.664 82 V CA -0.305 61.980 62.300 -0.024 0.000 1.021 82 V CB 1.384 33.190 31.823 -0.028 0.000 1.250 82 V HN 1.060 nan 8.190 nan 0.000 0.463 83 S N 0.876 116.574 115.700 -0.003 0.000 2.656 83 S HA 0.814 5.381 4.470 0.162 0.000 0.273 83 S C -2.689 171.917 174.600 0.009 0.000 1.168 83 S CA -0.707 57.492 58.200 -0.003 0.000 0.817 83 S CB 2.204 65.401 63.200 -0.004 0.000 1.146 83 S HN 0.689 nan 8.310 nan 0.000 0.475 84 P HA 0.043 nan 4.420 nan 0.000 0.230 84 P C 1.201 178.516 177.300 0.025 0.000 1.158 84 P CA 0.552 63.659 63.100 0.010 0.000 0.769 84 P CB -0.040 31.652 31.700 -0.013 0.000 0.807 85 V N -0.404 119.525 119.914 0.024 0.000 2.759 85 V HA -0.158 4.060 4.120 0.162 0.000 0.256 85 V C 1.364 177.489 176.094 0.052 0.000 1.080 85 V CA 1.662 63.981 62.300 0.032 0.000 1.101 85 V CB -1.038 30.801 31.823 0.027 0.000 0.698 85 V HN 0.144 nan 8.190 nan 0.000 0.477 86 D N -0.241 120.200 120.400 0.068 0.000 2.325 86 D HA 0.064 4.802 4.640 0.162 0.000 0.225 86 D C 0.694 177.093 176.300 0.165 0.000 1.096 86 D CA 0.288 54.358 54.000 0.117 0.000 0.844 86 D CB 0.155 41.018 40.800 0.105 0.000 0.925 86 D HN 0.344 nan 8.370 nan 0.000 0.513 87 T N 1.256 115.880 114.554 0.117 0.000 2.779 87 T HA 0.545 4.992 4.350 0.162 0.000 0.296 87 T C 0.160 174.919 174.700 0.099 0.000 0.938 87 T CA -0.163 62.016 62.100 0.131 0.000 1.119 87 T CB 1.192 70.124 68.868 0.107 0.000 0.891 87 T HN 0.116 nan 8.240 nan 0.000 0.526 88 A N 3.222 126.110 122.820 0.113 0.000 2.540 88 A HA 0.721 5.138 4.320 0.162 0.000 0.291 88 A C -0.485 177.077 177.584 -0.038 0.000 1.083 88 A CA -0.952 51.056 52.037 -0.049 0.000 0.650 88 A CB 1.032 19.846 19.000 -0.310 0.000 1.292 88 A HN 0.536 nan 8.150 nan 0.000 0.435 89 T N 1.086 115.543 114.554 -0.162 0.000 2.795 89 T HA 0.597 5.044 4.350 0.162 0.000 0.282 89 T C -1.423 173.010 174.700 -0.444 0.000 0.980 89 T CA 0.430 62.400 62.100 -0.217 0.000 1.012 89 T CB 0.125 68.836 68.868 -0.261 0.000 0.936 89 T HN 0.333 nan 8.240 nan 0.000 0.457 90 Y N 2.208 122.348 120.300 -0.265 0.000 2.335 90 Y HA 0.581 5.225 4.550 0.158 0.000 0.338 90 Y C -0.366 175.470 175.900 -0.107 0.000 0.977 90 Y CA -1.033 57.033 58.100 -0.057 0.000 1.114 90 Y CB 1.058 39.585 38.460 0.113 0.000 1.182 90 Y HN 0.570 nan 8.280 nan 0.000 0.463 91 F N 2.279 122.459 119.950 0.384 0.000 2.522 91 F HA 0.617 5.234 4.527 0.150 0.000 0.324 91 F C -0.135 175.619 175.800 -0.077 0.000 1.077 91 F CA -1.066 57.069 58.000 0.225 0.000 0.944 91 F CB 1.354 40.564 39.000 0.351 0.000 1.175 91 F HN 0.502 nan 8.300 nan 0.000 0.468 92 c N 1.167 119.654 118.600 -0.189 0.000 2.435 92 c HA 1.009 5.677 4.570 0.162 0.000 0.333 92 c C -0.336 173.496 174.090 -0.430 0.000 1.202 92 c CA -0.658 55.252 56.329 -0.697 0.000 1.830 92 c CB 0.418 42.234 42.510 -1.157 0.000 2.326 92 c HN 1.077 nan 8.230 nan 0.000 0.507 93 A N 1.539 124.016 122.820 -0.572 0.000 2.556 93 A HA 0.755 5.173 4.320 0.162 0.000 0.294 93 A C -1.156 176.165 177.584 -0.440 0.000 1.091 93 A CA -0.333 51.333 52.037 -0.618 0.000 0.704 93 A CB 1.146 19.409 19.000 -1.228 0.000 1.300 93 A HN 1.194 nan 8.150 nan 0.000 0.406 94 H N 1.768 120.557 119.070 -0.468 0.000 2.458 94 H HA 0.554 5.225 4.556 0.193 0.000 0.330 94 H C -0.758 174.327 175.328 -0.404 0.000 1.111 94 H CA -0.337 55.412 56.048 -0.499 0.000 1.245 94 H CB 0.947 30.325 29.762 -0.640 0.000 1.456 94 H HN 0.710 nan 8.280 nan 0.000 0.488 95 R N 4.748 124.711 120.500 -0.894 0.000 2.445 95 R HA 0.301 4.738 4.340 0.162 0.000 0.308 95 R C -0.317 175.502 176.300 -0.802 0.000 0.961 95 R CA -0.839 54.871 56.100 -0.650 0.000 0.862 95 R CB 1.186 31.278 30.300 -0.346 0.000 1.144 95 R HN 0.742 nan 8.270 nan 0.000 0.447 96 R N 1.142 121.340 120.500 -0.504 0.000 2.594 96 R HA 0.156 4.594 4.340 0.162 0.000 0.272 96 R C 0.469 176.683 176.300 -0.143 0.000 1.074 96 R CA 0.153 56.083 56.100 -0.284 0.000 1.105 96 R CB 0.881 31.124 30.300 -0.095 0.000 1.008 96 R HN 0.730 nan 8.270 nan 0.000 0.472 97 G N 2.552 111.319 108.800 -0.056 0.000 2.562 97 G HA2 0.338 4.396 3.960 0.162 0.000 0.275 97 G HA3 0.338 4.396 3.960 0.162 0.000 0.275 97 G C -2.359 172.580 174.900 0.065 0.000 1.196 97 G CA -1.106 44.010 45.100 0.027 0.000 0.908 97 G HN 0.339 nan 8.290 nan 0.000 0.524 98 P HA 0.215 nan 4.420 nan 0.000 0.274 98 P C 0.687 178.034 177.300 0.079 0.000 1.246 98 P CA -0.237 62.917 63.100 0.091 0.000 0.795 98 P CB 0.485 32.262 31.700 0.129 0.000 1.006 99 T N 0.320 114.898 114.554 0.040 0.000 3.541 99 T HA 0.050 4.498 4.350 0.162 0.000 0.255 99 T C 0.558 175.258 174.700 0.000 0.000 1.158 99 T CA 0.640 62.753 62.100 0.021 0.000 1.000 99 T CB -0.806 68.068 68.868 0.010 0.000 1.008 99 T HN 0.161 nan 8.240 nan 0.000 0.568 100 M N 2.839 122.447 119.600 0.014 0.000 2.094 100 M HA 0.203 4.781 4.480 0.162 0.000 0.348 100 M C 0.978 177.323 176.300 0.075 0.000 1.267 100 M CA -1.387 53.861 55.300 -0.086 0.000 1.125 100 M CB 0.792 33.212 32.600 -0.300 0.000 1.527 100 M HN 0.142 nan 8.290 nan 0.000 0.447 101 D N 2.997 123.414 120.400 0.027 0.000 2.084 101 D HA -0.047 4.690 4.640 0.162 0.000 0.196 101 D C 0.270 176.696 176.300 0.210 0.000 0.985 101 D CA 1.098 55.170 54.000 0.120 0.000 0.826 101 D CB 0.053 40.916 40.800 0.105 0.000 0.978 101 D HN 0.333 nan 8.370 nan 0.000 0.456 102 V N -0.399 119.608 119.914 0.156 0.000 2.604 102 V HA 0.442 4.660 4.120 0.162 0.000 0.305 102 V C -1.144 175.065 176.094 0.191 0.000 1.043 102 V CA -1.044 61.378 62.300 0.203 0.000 0.888 102 V CB 1.787 33.653 31.823 0.071 0.000 0.995 102 V HN 0.134 nan 8.190 nan 0.000 0.429 103 W N 1.344 122.628 121.300 -0.027 0.000 2.799 103 W HA 0.776 5.526 4.660 0.150 0.000 0.349 103 W C 0.634 177.170 176.519 0.028 0.000 1.100 103 W CA -0.807 56.522 57.345 -0.027 0.000 1.174 103 W CB 1.375 30.773 29.460 -0.105 0.000 1.427 103 W HN 0.801 nan 8.180 nan 0.000 0.547 104 G N 0.358 109.333 108.800 0.291 0.000 2.599 104 G HA2 0.258 4.316 3.960 0.162 0.000 0.264 104 G HA3 0.258 4.316 3.960 0.162 0.000 0.264 104 G C 0.640 175.750 174.900 0.350 0.000 1.200 104 G CA -0.388 44.864 45.100 0.254 0.000 0.896 104 G HN 0.652 nan 8.290 nan 0.000 0.536 105 Q N -0.365 119.589 119.800 0.257 0.000 2.226 105 Q HA 0.261 4.698 4.340 0.162 0.000 0.204 105 Q C 1.042 177.234 176.000 0.320 0.000 0.975 105 Q CA 0.754 56.707 55.803 0.251 0.000 0.866 105 Q CB -0.173 28.656 28.738 0.152 0.000 0.915 105 Q HN 1.523 nan 8.270 nan 0.000 0.440 106 G N 0.932 109.883 108.800 0.252 0.000 2.674 106 G HA2 -0.051 4.007 3.960 0.162 0.000 0.686 106 G HA3 -0.051 4.007 3.960 0.162 0.000 0.686 106 G C -1.496 173.396 174.900 -0.013 0.000 1.195 106 G CA -0.343 44.737 45.100 -0.033 0.000 0.776 106 G HN 0.383 nan 8.290 nan 0.000 0.654 107 I N 1.023 121.575 120.570 -0.029 0.000 2.498 107 I HA 0.651 4.918 4.170 0.162 0.000 0.290 107 I C 0.141 176.290 176.117 0.053 0.000 1.032 107 I CA -0.763 60.564 61.300 0.044 0.000 1.073 107 I CB 1.932 39.991 38.000 0.099 0.000 1.251 107 I HN 0.623 nan 8.210 nan 0.000 0.426 108 T N 6.632 121.214 114.554 0.047 0.000 2.771 108 T HA 0.476 4.923 4.350 0.162 0.000 0.291 108 T C -0.412 174.345 174.700 0.095 0.000 0.954 108 T CA -0.385 61.756 62.100 0.069 0.000 1.045 108 T CB 1.192 70.085 68.868 0.042 0.000 0.917 108 T HN 0.282 nan 8.240 nan 0.000 0.484 109 V N 3.605 123.611 119.914 0.153 0.000 2.540 109 V HA 0.575 4.792 4.120 0.162 0.000 0.302 109 V C 0.141 176.321 176.094 0.143 0.000 1.035 109 V CA -0.825 61.549 62.300 0.123 0.000 0.873 109 V CB 2.065 33.938 31.823 0.084 0.000 0.992 109 V HN 0.932 nan 8.190 nan 0.000 0.428 110 T N 5.635 120.262 114.554 0.123 0.000 2.824 110 T HA 0.609 5.057 4.350 0.162 0.000 0.282 110 T C -0.627 174.153 174.700 0.134 0.000 0.993 110 T CA -0.340 61.850 62.100 0.150 0.000 0.967 110 T CB 1.312 70.296 68.868 0.194 0.000 0.960 110 T HN 0.322 nan 8.240 nan 0.000 0.441 111 I N 2.889 123.527 120.570 0.113 0.000 2.330 111 I HA 0.547 4.815 4.170 0.162 0.000 0.286 111 I C 0.296 176.447 176.117 0.056 0.000 1.025 111 I CA -0.509 60.834 61.300 0.073 0.000 1.197 111 I CB 0.502 38.529 38.000 0.044 0.000 1.358 111 I HN 0.515 nan 8.210 nan 0.000 0.467 112 S N 2.802 118.531 115.700 0.048 0.000 2.546 112 S HA 0.491 5.058 4.470 0.162 0.000 0.274 112 S C 0.743 175.272 174.600 -0.118 0.000 1.121 112 S CA -0.383 57.778 58.200 -0.066 0.000 0.887 112 S CB 1.646 64.762 63.200 -0.140 0.000 1.094 112 S HN 0.617 nan 8.310 nan 0.000 0.474 113 S N 1.004 116.601 115.700 -0.170 0.000 2.524 113 S HA 0.110 4.677 4.470 0.162 0.000 0.216 113 S C 1.031 175.511 174.600 -0.200 0.000 0.987 113 S CA 0.257 58.371 58.200 -0.142 0.000 0.909 113 S CB -0.487 62.646 63.200 -0.110 0.000 0.781 113 S HN 0.889 nan 8.310 nan 0.000 0.521 114 T N 1.035 115.363 114.554 -0.376 0.000 2.788 114 T HA 0.614 5.061 4.350 0.162 0.000 0.280 114 T C 0.060 174.535 174.700 -0.374 0.000 0.984 114 T CA -0.544 61.304 62.100 -0.420 0.000 0.972 114 T CB 1.078 69.604 68.868 -0.569 0.000 1.039 114 T HN 0.243 nan 8.240 nan 0.000 0.530 115 S N -0.356 115.239 115.700 -0.175 0.000 2.638 115 S HA 0.549 5.116 4.470 0.162 0.000 0.302 115 S C -0.338 174.376 174.600 0.190 0.000 1.096 115 S CA -1.110 57.111 58.200 0.036 0.000 0.953 115 S CB 1.153 64.369 63.200 0.027 0.000 1.107 115 S HN 0.853 nan 8.310 nan 0.000 0.503 116 T N 2.316 117.026 114.554 0.260 0.000 2.908 116 T HA 0.279 4.726 4.350 0.162 0.000 0.301 116 T C -0.044 174.806 174.700 0.250 0.000 1.019 116 T CA 0.232 62.524 62.100 0.320 0.000 1.152 116 T CB -0.287 68.716 68.868 0.225 0.000 0.966 116 T HN 0.677 nan 8.240 nan 0.000 0.540 117 K N 1.683 122.265 120.400 0.303 0.000 2.525 117 K HA 0.574 4.992 4.320 0.162 0.000 0.254 117 K C -0.081 176.619 176.600 0.167 0.000 0.934 117 K CA -0.834 55.573 56.287 0.201 0.000 0.802 117 K CB 1.600 34.189 32.500 0.148 0.000 1.295 117 K HN 0.675 nan 8.250 nan 0.000 0.433 118 G N 3.106 111.974 108.800 0.113 0.000 2.507 118 G HA2 0.430 4.488 3.960 0.162 0.000 0.271 118 G HA3 0.430 4.488 3.960 0.162 0.000 0.271 118 G C -2.452 172.437 174.900 -0.020 0.000 1.189 118 G CA -1.261 43.852 45.100 0.022 0.000 0.859 118 G HN 0.479 nan 8.290 nan 0.000 0.542 119 P HA 0.283 nan 4.420 nan 0.000 0.276 119 P C -0.484 176.764 177.300 -0.088 0.000 1.252 119 P CA -0.399 62.678 63.100 -0.039 0.000 0.802 119 P CB 1.543 33.163 31.700 -0.132 0.000 1.035 120 S N -0.055 115.574 115.700 -0.120 0.000 2.475 120 S HA 0.462 5.029 4.470 0.162 0.000 0.298 120 S C -0.398 173.859 174.600 -0.572 0.000 1.119 120 S CA -0.580 57.416 58.200 -0.339 0.000 1.085 120 S CB 0.775 63.794 63.200 -0.303 0.000 1.028 120 S HN 0.157 nan 8.310 nan 0.000 0.489 121 V N 4.515 124.026 119.914 -0.672 0.000 2.448 121 V HA 0.615 4.833 4.120 0.162 0.000 0.295 121 V C -1.210 174.518 176.094 -0.610 0.000 1.025 121 V CA -0.535 61.463 62.300 -0.503 0.000 0.859 121 V CB 0.887 32.551 31.823 -0.264 0.000 0.988 121 V HN 0.748 nan 8.190 nan 0.000 0.431 122 F N 5.308 125.273 119.950 0.025 0.000 2.563 122 F HA 0.701 5.325 4.527 0.162 0.000 0.316 122 F C -2.429 173.400 175.800 0.048 0.000 1.076 122 F CA -2.652 55.368 58.000 0.034 0.000 0.921 122 F CB 2.456 41.478 39.000 0.037 0.000 1.209 122 F HN 0.262 nan 8.300 nan 0.000 0.462 123 P HA 0.379 nan 4.420 nan 0.000 0.294 123 P C -1.187 176.213 177.300 0.166 0.000 1.294 123 P CA -0.301 62.907 63.100 0.180 0.000 0.827 123 P CB 1.638 33.427 31.700 0.149 0.000 0.992 124 L N 2.597 123.920 121.223 0.166 0.000 2.264 124 L HA 0.571 5.008 4.340 0.162 0.000 0.287 124 L C 0.619 177.552 176.870 0.105 0.000 1.039 124 L CA -0.700 54.216 54.840 0.126 0.000 0.829 124 L CB 1.152 43.290 42.059 0.132 0.000 1.211 124 L HN 0.362 nan 8.230 nan 0.000 0.427 125 A N 5.677 128.543 122.820 0.078 0.000 2.305 125 A HA 0.813 5.231 4.320 0.162 0.000 0.322 125 A C -2.475 175.131 177.584 0.037 0.000 1.187 125 A CA -1.614 50.462 52.037 0.066 0.000 0.825 125 A CB 0.609 19.648 19.000 0.066 0.000 1.164 125 A HN 0.373 nan 8.150 nan 0.000 0.498 126 P HA 0.329 nan 4.420 nan 0.000 0.271 126 P C -0.034 177.272 177.300 0.010 0.000 1.218 126 P CA 0.139 63.239 63.100 -0.000 0.000 0.780 126 P CB 1.191 32.880 31.700 -0.019 0.000 0.901 127 S N -0.114 115.588 115.700 0.004 0.000 2.724 127 S HA 0.307 4.874 4.470 0.162 0.000 0.278 127 S C 1.059 175.662 174.600 0.004 0.000 1.190 127 S CA 0.106 58.310 58.200 0.008 0.000 0.860 127 S CB 0.141 63.348 63.200 0.011 0.000 1.206 127 S HN 0.239 nan 8.310 nan 0.000 0.507 128 S N 1.195 116.898 115.700 0.005 0.000 2.368 128 S HA -0.015 4.552 4.470 0.162 0.000 0.225 128 S C 1.460 176.061 174.600 0.002 0.000 1.030 128 S CA 0.697 58.899 58.200 0.004 0.000 0.999 128 S CB -0.609 62.594 63.200 0.005 0.000 0.844 128 S HN 0.622 nan 8.310 nan 0.000 0.459 129 K N 1.838 122.239 120.400 0.003 0.000 2.442 129 K HA 0.119 4.536 4.320 0.162 0.000 0.198 129 K C 1.793 178.394 176.600 0.002 0.000 1.042 129 K CA 0.996 57.285 56.287 0.002 0.000 0.958 129 K CB -0.337 32.164 32.500 0.003 0.000 0.766 129 K HN 0.574 nan 8.250 nan 0.000 0.474 130 S N -0.145 115.555 115.700 0.000 0.000 2.664 130 S HA 0.132 4.699 4.470 0.162 0.000 0.245 130 S C -0.151 174.443 174.600 -0.009 0.000 1.019 130 S CA -0.615 57.583 58.200 -0.003 0.000 0.996 130 S CB 0.293 63.490 63.200 -0.004 0.000 0.878 130 S HN -0.050 nan 8.310 nan 0.000 0.493 131 T N 2.426 116.976 114.554 -0.007 0.000 2.812 131 T HA 0.599 5.046 4.350 0.162 0.000 0.282 131 T C -0.718 173.978 174.700 -0.006 0.000 0.990 131 T CA -0.541 61.554 62.100 -0.009 0.000 0.960 131 T CB 1.564 70.427 68.868 -0.007 0.000 0.948 131 T HN 0.377 nan 8.240 nan 0.000 0.438 132 S N 2.564 118.260 115.700 -0.007 0.000 2.659 132 S HA 0.738 5.305 4.470 0.162 0.000 0.312 132 S C 0.842 175.439 174.600 -0.005 0.000 1.114 132 S CA 0.180 58.378 58.200 -0.004 0.000 1.063 132 S CB 0.873 64.071 63.200 -0.002 0.000 0.996 132 S HN 1.354 nan 8.310 nan 0.000 0.478 133 G N 3.616 112.414 108.800 -0.003 0.000 2.611 133 G HA2 -0.214 3.843 3.960 0.162 0.000 0.301 133 G HA3 -0.214 3.843 3.960 0.162 0.000 0.301 133 G C 0.748 175.645 174.900 -0.004 0.000 1.233 133 G CA 0.208 45.306 45.100 -0.003 0.000 0.993 133 G HN 1.918 nan 8.290 nan 0.000 0.553 134 G N -0.348 108.449 108.800 -0.005 0.000 3.284 134 G HA2 0.478 4.535 3.960 0.162 0.000 0.236 134 G HA3 0.478 4.535 3.960 0.162 0.000 0.236 134 G C 0.368 175.262 174.900 -0.011 0.000 1.158 134 G CA 1.423 46.520 45.100 -0.005 0.000 0.774 134 G HN 0.896 nan 8.290 nan 0.000 0.545 135 T N 0.398 114.942 114.554 -0.016 0.000 2.863 135 T HA 0.692 5.139 4.350 0.162 0.000 0.285 135 T C -0.386 174.293 174.700 -0.034 0.000 1.009 135 T CA -0.172 61.912 62.100 -0.028 0.000 0.989 135 T CB 2.028 70.879 68.868 -0.028 0.000 1.004 135 T HN 0.281 nan 8.240 nan 0.000 0.455 136 A N 1.754 124.541 122.820 -0.056 0.000 2.384 136 A HA 0.967 5.384 4.320 0.162 0.000 0.312 136 A C -0.746 176.778 177.584 -0.100 0.000 1.113 136 A CA -0.881 51.117 52.037 -0.065 0.000 0.779 136 A CB 1.344 20.305 19.000 -0.065 0.000 1.307 136 A HN 1.047 nan 8.150 nan 0.000 0.436 137 A N 0.550 123.320 122.820 -0.084 0.000 2.365 137 A HA 0.795 5.212 4.320 0.162 0.000 0.318 137 A C -0.768 176.754 177.584 -0.103 0.000 1.091 137 A CA -0.428 51.549 52.037 -0.100 0.000 0.763 137 A CB 0.696 19.672 19.000 -0.039 0.000 1.248 137 A HN 2.021 nan 8.150 nan 0.000 0.442 138 L N -0.499 120.629 121.223 -0.158 0.000 2.409 138 L HA 1.094 5.531 4.340 0.162 0.000 0.255 138 L C -0.065 176.781 176.870 -0.040 0.000 1.027 138 L CA -0.144 54.637 54.840 -0.098 0.000 0.834 138 L CB 1.572 43.528 42.059 -0.171 0.000 1.426 138 L HN 1.356 nan 8.230 nan 0.000 0.411 139 G N -1.242 107.663 108.800 0.175 0.000 2.495 139 G HA2 0.531 4.588 3.960 0.162 0.000 0.294 139 G HA3 0.531 4.588 3.960 0.162 0.000 0.294 139 G C -2.052 173.109 174.900 0.435 0.000 1.397 139 G CA -0.480 44.855 45.100 0.392 0.000 0.790 139 G HN 0.821 nan 8.290 nan 0.000 0.486 140 c N -0.281 118.562 118.600 0.405 0.000 2.456 140 c HA 0.780 5.447 4.570 0.162 0.000 0.325 140 c C -0.353 173.848 174.090 0.184 0.000 1.217 140 c CA -0.606 55.843 56.329 0.199 0.000 1.687 140 c CB 0.750 43.259 42.510 -0.002 0.000 2.270 140 c HN 0.815 nan 8.230 nan 0.000 0.499 141 L N 5.517 126.847 121.223 0.179 0.000 2.272 141 L HA 0.707 5.144 4.340 0.162 0.000 0.289 141 L C -0.713 176.250 176.870 0.154 0.000 1.032 141 L CA 0.202 55.159 54.840 0.195 0.000 0.810 141 L CB 1.250 43.455 42.059 0.244 0.000 1.205 141 L HN 0.455 nan 8.230 nan 0.000 0.422 142 V N 5.854 125.851 119.914 0.139 0.000 2.311 142 V HA 0.476 4.694 4.120 0.162 0.000 0.275 142 V C 0.047 176.271 176.094 0.215 0.000 1.022 142 V CA -0.612 61.744 62.300 0.093 0.000 0.830 142 V CB 0.947 32.794 31.823 0.039 0.000 1.012 142 V HN 0.730 nan 8.190 nan 0.000 0.452 143 K N 2.822 123.335 120.400 0.188 0.000 2.270 143 K HA 0.458 4.876 4.320 0.162 0.000 0.255 143 K C -1.115 175.605 176.600 0.201 0.000 0.936 143 K CA -0.639 55.786 56.287 0.230 0.000 0.809 143 K CB 1.270 33.952 32.500 0.304 0.000 1.131 143 K HN 0.701 nan 8.250 nan 0.000 0.427 144 D N 2.311 122.790 120.400 0.132 0.000 3.437 144 D HA -0.216 4.521 4.640 0.162 0.000 0.243 144 D C -1.310 175.065 176.300 0.125 0.000 1.104 144 D CA 1.178 55.219 54.000 0.068 0.000 1.009 144 D CB -1.205 39.642 40.800 0.079 0.000 0.937 144 D HN 0.479 nan 8.370 nan 0.000 0.417 145 Y N -0.992 119.346 120.300 0.064 0.000 2.581 145 Y HA 0.816 5.463 4.550 0.162 0.000 0.345 145 Y C -1.365 174.682 175.900 0.245 0.000 1.036 145 Y CA -1.746 56.349 58.100 -0.009 0.000 1.042 145 Y CB 1.572 39.842 38.460 -0.316 0.000 1.289 145 Y HN 0.032 nan 8.280 nan 0.000 0.471 146 F N 3.661 123.746 119.950 0.225 0.000 2.628 146 F HA 0.762 5.387 4.527 0.163 0.000 0.309 146 F C -2.942 173.116 175.800 0.430 0.000 1.108 146 F CA -2.215 55.980 58.000 0.325 0.000 0.971 146 F CB 2.632 41.730 39.000 0.165 0.000 1.279 146 F HN 0.417 nan 8.300 nan 0.000 0.441 147 P HA 0.218 nan 4.420 nan 0.000 0.317 147 P C -0.994 176.320 177.300 0.023 0.000 1.307 147 P CA -0.309 62.434 63.100 -0.596 0.000 0.749 147 P CB 0.971 32.280 31.700 -0.652 0.000 1.377 148 E N 0.203 120.278 120.200 -0.208 0.000 2.392 148 E HA 0.232 4.679 4.350 0.162 0.000 0.259 148 E C -1.782 174.769 176.600 -0.081 0.000 1.108 148 E CA -0.742 55.576 56.400 -0.137 0.000 0.916 148 E CB -0.186 29.326 29.700 -0.314 0.000 0.989 148 E HN 0.422 nan 8.360 nan 0.000 0.432 149 P HA 0.411 nan 4.420 nan 0.000 0.296 149 P C -1.140 176.151 177.300 -0.013 0.000 1.297 149 P CA -0.692 62.389 63.100 -0.031 0.000 0.947 149 P CB 1.502 33.168 31.700 -0.056 0.000 1.366 150 V N 0.140 120.008 119.914 -0.076 0.000 2.555 150 V HA 0.543 4.760 4.120 0.162 0.000 0.302 150 V C 0.326 176.360 176.094 -0.099 0.000 1.038 150 V CA -0.383 61.824 62.300 -0.156 0.000 0.887 150 V CB 1.655 33.200 31.823 -0.464 0.000 0.991 150 V HN 0.837 nan 8.190 nan 0.000 0.434 151 T N 1.929 116.430 114.554 -0.089 0.000 2.823 151 T HA 0.806 5.254 4.350 0.162 0.000 0.279 151 T C -0.890 173.763 174.700 -0.079 0.000 0.998 151 T CA -0.605 61.456 62.100 -0.065 0.000 0.994 151 T CB 1.600 70.435 68.868 -0.053 0.000 0.960 151 T HN 0.358 nan 8.240 nan 0.000 0.448 152 V N 3.488 123.367 119.914 -0.059 0.000 2.588 152 V HA 0.797 5.014 4.120 0.162 0.000 0.304 152 V C 0.065 176.121 176.094 -0.064 0.000 1.042 152 V CA -0.726 61.519 62.300 -0.092 0.000 0.877 152 V CB 1.720 33.500 31.823 -0.073 0.000 0.996 152 V HN 1.265 nan 8.190 nan 0.000 0.425 153 S N 3.058 118.679 115.700 -0.130 0.000 2.632 153 S HA 0.808 5.376 4.470 0.162 0.000 0.289 153 S C -1.808 172.700 174.600 -0.154 0.000 1.115 153 S CA -0.734 57.440 58.200 -0.043 0.000 0.889 153 S CB 1.893 65.084 63.200 -0.016 0.000 1.116 153 S HN 0.522 nan 8.310 nan 0.000 0.486 154 W N 1.151 122.459 121.300 0.014 0.000 2.587 154 W HA 0.550 5.307 4.660 0.162 0.000 0.324 154 W C 0.054 176.594 176.519 0.034 0.000 1.040 154 W CA -0.146 57.220 57.345 0.036 0.000 1.222 154 W CB 0.992 30.483 29.460 0.053 0.000 1.381 154 W HN 0.884 nan 8.180 nan 0.000 0.483 155 N N 1.713 120.555 118.700 0.237 0.000 2.735 155 N HA -0.245 4.592 4.740 0.162 0.000 0.248 155 N C 0.292 175.848 175.510 0.077 0.000 1.083 155 N CA 1.659 54.799 53.050 0.149 0.000 0.703 155 N CB -1.645 36.946 38.487 0.172 0.000 1.005 155 N HN 0.498 nan 8.380 nan 0.000 0.550 156 S N -3.057 112.669 115.700 0.043 0.000 3.482 156 S HA -0.138 4.429 4.470 0.162 0.000 0.294 156 S C 1.227 175.844 174.600 0.029 0.000 1.244 156 S CA 1.743 59.953 58.200 0.017 0.000 0.911 156 S CB -1.432 61.774 63.200 0.009 0.000 1.070 156 S HN 1.725 nan 8.310 nan 0.000 0.614 157 G N -0.607 108.227 108.800 0.056 0.000 2.194 157 G HA2 -0.111 3.946 3.960 0.162 0.000 0.236 157 G HA3 -0.111 3.946 3.960 0.162 0.000 0.236 157 G C 0.906 175.841 174.900 0.058 0.000 0.987 157 G CA 0.965 46.098 45.100 0.055 0.000 0.635 157 G HN 1.635 nan 8.290 nan 0.000 0.520 158 A N -0.789 122.068 122.820 0.061 0.000 1.969 158 A HA 0.471 4.889 4.320 0.162 0.000 0.218 158 A C 1.271 178.891 177.584 0.061 0.000 1.169 158 A CA 1.803 53.870 52.037 0.050 0.000 0.635 158 A CB -0.012 19.011 19.000 0.039 0.000 0.810 158 A HN 1.318 nan 8.150 nan 0.000 0.445 159 L N 0.976 122.261 121.223 0.102 0.000 2.276 159 L HA 0.461 4.899 4.340 0.162 0.000 0.286 159 L C 0.899 177.816 176.870 0.079 0.000 1.024 159 L CA 0.862 55.759 54.840 0.094 0.000 0.826 159 L CB 1.182 43.334 42.059 0.154 0.000 1.211 159 L HN 0.287 nan 8.230 nan 0.000 0.422 160 T N -0.860 113.709 114.554 0.025 0.000 2.955 160 T HA 0.164 4.612 4.350 0.162 0.000 0.251 160 T C 0.779 175.448 174.700 -0.053 0.000 1.002 160 T CA 0.413 62.515 62.100 0.005 0.000 0.970 160 T CB -0.053 68.819 68.868 0.008 0.000 1.091 160 T HN 0.493 nan 8.240 nan 0.000 0.495 161 S N 0.775 116.439 115.700 -0.061 0.000 2.499 161 S HA 0.489 5.057 4.470 0.162 0.000 0.275 161 S C 1.490 175.999 174.600 -0.152 0.000 1.257 161 S CA 0.498 58.644 58.200 -0.090 0.000 1.050 161 S CB -0.173 62.992 63.200 -0.058 0.000 0.937 161 S HN 1.327 nan 8.310 nan 0.000 0.490 162 G N 2.988 111.663 108.800 -0.209 0.000 2.176 162 G HA2 -0.219 3.838 3.960 0.162 0.000 0.253 162 G HA3 -0.219 3.838 3.960 0.162 0.000 0.253 162 G C 0.064 174.688 174.900 -0.461 0.000 0.979 162 G CA 0.074 44.993 45.100 -0.302 0.000 0.641 162 G HN 1.021 nan 8.290 nan 0.000 0.530 163 V N 2.558 122.231 119.914 -0.402 0.000 2.530 163 V HA 0.492 4.709 4.120 0.162 0.000 0.282 163 V C 0.176 176.006 176.094 -0.440 0.000 1.048 163 V CA -0.424 61.657 62.300 -0.364 0.000 0.997 163 V CB 1.251 32.972 31.823 -0.169 0.000 0.987 163 V HN 0.344 nan 8.190 nan 0.000 0.477 164 H N 2.280 121.272 119.070 -0.129 0.000 2.727 164 H HA 0.407 5.061 4.556 0.162 0.000 0.330 164 H C -0.276 174.885 175.328 -0.279 0.000 0.986 164 H CA -0.469 55.427 56.048 -0.254 0.000 1.251 164 H CB 1.818 31.359 29.762 -0.369 0.000 1.493 164 H HN 0.548 nan 8.280 nan 0.000 0.515 165 T N 5.068 119.561 114.554 -0.102 0.000 2.758 165 T HA 0.314 4.761 4.350 0.162 0.000 0.285 165 T C 0.336 174.955 174.700 -0.134 0.000 0.981 165 T CA -0.486 61.598 62.100 -0.027 0.000 0.965 165 T CB 0.130 69.035 68.868 0.062 0.000 0.927 165 T HN 0.169 nan 8.240 nan 0.000 0.448 166 F N 3.600 123.620 119.950 0.118 0.000 2.382 166 F HA 0.398 5.023 4.527 0.162 0.000 0.331 166 F C -1.688 174.163 175.800 0.085 0.000 1.121 166 F CA -2.339 55.714 58.000 0.089 0.000 1.183 166 F CB 0.070 39.119 39.000 0.082 0.000 1.207 166 F HN 0.331 nan 8.300 nan 0.000 0.555 167 P HA 0.202 nan 4.420 nan 0.000 0.271 167 P C -0.982 176.431 177.300 0.187 0.000 1.218 167 P CA -0.330 62.872 63.100 0.170 0.000 0.780 167 P CB 0.613 32.395 31.700 0.136 0.000 0.901 168 A N 2.384 125.301 122.820 0.162 0.000 2.407 168 A HA 0.458 4.875 4.320 0.162 0.000 0.248 168 A C 0.108 177.818 177.584 0.209 0.000 1.082 168 A CA -0.228 51.928 52.037 0.197 0.000 0.785 168 A CB -0.069 19.036 19.000 0.175 0.000 1.020 168 A HN 0.475 nan 8.150 nan 0.000 0.489 169 V N 1.186 121.222 119.914 0.205 0.000 2.581 169 V HA 0.696 4.914 4.120 0.162 0.000 0.303 169 V C -0.279 175.900 176.094 0.141 0.000 1.041 169 V CA -0.899 61.494 62.300 0.156 0.000 0.907 169 V CB 1.334 33.207 31.823 0.083 0.000 0.994 169 V HN 0.881 nan 8.190 nan 0.000 0.442 170 L N 5.110 126.369 121.223 0.061 0.000 2.265 170 L HA 0.494 4.932 4.340 0.162 0.000 0.288 170 L C 0.558 177.354 176.870 -0.123 0.000 1.058 170 L CA -0.144 54.591 54.840 -0.175 0.000 0.809 170 L CB 1.058 42.985 42.059 -0.221 0.000 1.179 170 L HN 0.948 nan 8.230 nan 0.000 0.429 171 Q N 2.408 122.119 119.800 -0.148 0.000 2.222 171 Q HA 0.281 4.718 4.340 0.162 0.000 0.211 171 Q C 1.026 176.966 176.000 -0.100 0.000 1.013 171 Q CA -0.523 55.226 55.803 -0.091 0.000 0.993 171 Q CB 0.504 29.202 28.738 -0.067 0.000 1.151 171 Q HN 0.678 nan 8.270 nan 0.000 0.544 172 S N 0.220 115.878 115.700 -0.070 0.000 2.442 172 S HA -0.146 4.421 4.470 0.162 0.000 0.236 172 S C 1.746 176.297 174.600 -0.081 0.000 1.007 172 S CA 1.298 59.458 58.200 -0.066 0.000 0.965 172 S CB -0.258 62.914 63.200 -0.046 0.000 0.773 172 S HN 0.556 nan 8.310 nan 0.000 0.504 173 S N 0.894 116.540 115.700 -0.090 0.000 2.447 173 S HA 0.202 4.769 4.470 0.162 0.000 0.233 173 S C 1.825 176.339 174.600 -0.144 0.000 1.006 173 S CA 0.710 58.850 58.200 -0.100 0.000 0.957 173 S CB -0.615 62.534 63.200 -0.086 0.000 0.773 173 S HN 0.857 nan 8.310 nan 0.000 0.507 174 G N 0.536 109.229 108.800 -0.179 0.000 2.157 174 G HA2 -0.216 3.841 3.960 0.162 0.000 0.239 174 G HA3 -0.216 3.841 3.960 0.162 0.000 0.239 174 G C -0.140 174.573 174.900 -0.312 0.000 0.982 174 G CA -0.031 44.920 45.100 -0.249 0.000 0.650 174 G HN 0.451 nan 8.290 nan 0.000 0.527 175 L N 0.063 121.131 121.223 -0.259 0.000 2.346 175 L HA 0.641 5.078 4.340 0.162 0.000 0.276 175 L C 0.338 177.019 176.870 -0.314 0.000 1.006 175 L CA -1.519 53.190 54.840 -0.218 0.000 0.817 175 L CB 1.236 43.230 42.059 -0.107 0.000 1.272 175 L HN 0.078 nan 8.230 nan 0.000 0.421 176 Y N 0.909 121.019 120.300 -0.316 0.000 2.314 176 Y HA 0.367 5.014 4.550 0.162 0.000 0.334 176 Y C 0.684 176.299 175.900 -0.474 0.000 1.266 176 Y CA 0.250 58.055 58.100 -0.492 0.000 1.391 176 Y CB 1.428 39.357 38.460 -0.886 0.000 1.306 176 Y HN 0.437 nan 8.280 nan 0.000 0.558 177 S N 1.611 117.321 115.700 0.017 0.000 2.541 177 S HA 0.791 5.359 4.470 0.162 0.000 0.271 177 S C -1.740 173.000 174.600 0.233 0.000 1.133 177 S CA -0.692 57.597 58.200 0.148 0.000 0.876 177 S CB 0.769 64.030 63.200 0.101 0.000 1.105 177 S HN 0.554 nan 8.310 nan 0.000 0.470 178 L N 1.027 122.420 121.223 0.283 0.000 2.491 178 L HA 1.024 5.461 4.340 0.162 0.000 0.254 178 L C -0.853 176.151 176.870 0.223 0.000 1.048 178 L CA -0.581 54.407 54.840 0.247 0.000 0.855 178 L CB 1.667 43.887 42.059 0.268 0.000 1.466 178 L HN 0.580 nan 8.230 nan 0.000 0.409 179 S N -0.367 115.486 115.700 0.256 0.000 2.549 179 S HA 0.851 5.419 4.470 0.162 0.000 0.280 179 S C -0.810 174.031 174.600 0.403 0.000 1.109 179 S CA -0.471 57.895 58.200 0.278 0.000 0.905 179 S CB 1.564 64.891 63.200 0.211 0.000 1.081 179 S HN 1.002 nan 8.310 nan 0.000 0.477 180 S N 1.063 116.979 115.700 0.359 0.000 2.502 180 S HA 0.786 5.353 4.470 0.162 0.000 0.304 180 S C -0.580 174.299 174.600 0.465 0.000 1.097 180 S CA -0.423 58.021 58.200 0.407 0.000 1.045 180 S CB 0.715 64.157 63.200 0.405 0.000 1.019 180 S HN 1.637 nan 8.310 nan 0.000 0.481 181 V N 2.416 122.527 119.914 0.328 0.000 3.040 181 V HA 1.001 5.218 4.120 0.162 0.000 0.312 181 V C -0.726 175.290 176.094 -0.129 0.000 1.115 181 V CA -0.696 61.694 62.300 0.151 0.000 0.998 181 V CB 1.466 33.417 31.823 0.213 0.000 1.042 181 V HN 0.735 nan 8.190 nan 0.000 0.433 182 V N 2.331 122.024 119.914 -0.368 0.000 3.049 182 V HA 0.905 5.122 4.120 0.162 0.000 0.309 182 V C -0.218 175.659 176.094 -0.362 0.000 1.148 182 V CA 0.532 62.542 62.300 -0.482 0.000 0.990 182 V CB 2.625 33.941 31.823 -0.844 0.000 1.039 182 V HN 1.603 nan 8.190 nan 0.000 0.430 183 T N 3.121 117.507 114.554 -0.280 0.000 2.823 183 T HA 0.841 5.288 4.350 0.162 0.000 0.279 183 T C -0.508 174.070 174.700 -0.202 0.000 0.998 183 T CA -0.101 61.878 62.100 -0.202 0.000 0.994 183 T CB 1.243 70.044 68.868 -0.112 0.000 0.960 183 T HN 1.765 nan 8.240 nan 0.000 0.448 184 V N -0.761 119.039 119.914 -0.190 0.000 3.181 184 V HA 0.838 5.056 4.120 0.162 0.000 0.308 184 V C -3.235 172.814 176.094 -0.075 0.000 1.214 184 V CA -3.248 58.967 62.300 -0.143 0.000 1.053 184 V CB 1.403 33.092 31.823 -0.223 0.000 1.069 184 V HN 0.653 nan 8.190 nan 0.000 0.441 185 P HA 0.228 nan 4.420 nan 0.000 0.268 185 P C 0.717 178.020 177.300 0.005 0.000 1.204 185 P CA 0.367 63.465 63.100 -0.003 0.000 0.768 185 P CB 0.995 32.706 31.700 0.018 0.000 0.842 186 S N 0.518 116.218 115.700 0.000 0.000 2.562 186 S HA -0.085 4.482 4.470 0.162 0.000 0.221 186 S C 1.795 176.408 174.600 0.022 0.000 0.975 186 S CA 0.771 58.976 58.200 0.008 0.000 0.918 186 S CB -0.943 62.257 63.200 -0.000 0.000 0.772 186 S HN 0.469 nan 8.310 nan 0.000 0.531 187 S N 2.860 118.573 115.700 0.022 0.000 2.382 187 S HA -0.146 4.421 4.470 0.162 0.000 0.228 187 S C 1.984 176.607 174.600 0.038 0.000 1.027 187 S CA 1.424 59.639 58.200 0.024 0.000 0.991 187 S CB -1.074 62.137 63.200 0.019 0.000 0.823 187 S HN 0.783 nan 8.310 nan 0.000 0.469 188 S N 1.091 116.825 115.700 0.057 0.000 2.562 188 S HA 0.238 4.805 4.470 0.162 0.000 0.221 188 S C 1.771 176.442 174.600 0.118 0.000 0.975 188 S CA 0.154 58.404 58.200 0.083 0.000 0.918 188 S CB -0.681 62.593 63.200 0.124 0.000 0.772 188 S HN 0.527 nan 8.310 nan 0.000 0.531 189 L N 1.122 122.411 121.223 0.109 0.000 2.017 189 L HA -0.006 4.432 4.340 0.162 0.000 0.208 189 L C 2.931 179.862 176.870 0.101 0.000 1.073 189 L CA 1.539 56.458 54.840 0.131 0.000 0.745 189 L CB -1.266 40.839 42.059 0.078 0.000 0.894 189 L HN 0.560 nan 8.230 nan 0.000 0.432 190 G N -0.782 108.056 108.800 0.062 0.000 2.404 190 G HA2 -0.217 3.840 3.960 0.162 0.000 0.215 190 G HA3 -0.217 3.840 3.960 0.162 0.000 0.215 190 G C 1.550 176.470 174.900 0.033 0.000 1.174 190 G CA 1.196 46.323 45.100 0.045 0.000 0.780 190 G HN 0.326 nan 8.290 nan 0.000 0.537 191 T N -0.203 114.367 114.554 0.027 0.000 2.737 191 T HA 0.005 4.453 4.350 0.162 0.000 0.265 191 T C 1.237 175.924 174.700 -0.022 0.000 1.038 191 T CA 1.251 63.354 62.100 0.005 0.000 1.144 191 T CB -0.039 68.831 68.868 0.004 0.000 0.866 191 T HN 0.407 nan 8.240 nan 0.000 0.434 192 Q N 1.998 121.777 119.800 -0.034 0.000 2.235 192 Q HA 0.421 4.858 4.340 0.162 0.000 0.256 192 Q C -0.603 175.238 176.000 -0.265 0.000 0.951 192 Q CA -0.602 55.097 55.803 -0.173 0.000 0.890 192 Q CB 1.338 29.923 28.738 -0.255 0.000 1.279 192 Q HN 0.335 nan 8.270 nan 0.000 0.444 193 T N 0.859 115.209 114.554 -0.340 0.000 2.794 193 T HA 0.557 5.005 4.350 0.162 0.000 0.280 193 T C -1.048 173.427 174.700 -0.376 0.000 0.987 193 T CA -0.446 61.522 62.100 -0.220 0.000 0.993 193 T CB 0.450 69.273 68.868 -0.074 0.000 0.939 193 T HN 0.462 nan 8.240 nan 0.000 0.449 194 Y N 2.485 122.858 120.300 0.120 0.000 2.341 194 Y HA 0.647 5.295 4.550 0.162 0.000 0.338 194 Y C 0.161 176.217 175.900 0.260 0.000 0.965 194 Y CA -1.342 56.890 58.100 0.219 0.000 1.108 194 Y CB 1.496 40.091 38.460 0.225 0.000 1.180 194 Y HN 0.565 nan 8.280 nan 0.000 0.458 195 I N 3.782 124.571 120.570 0.365 0.000 2.545 195 I HA 0.377 4.644 4.170 0.162 0.000 0.292 195 I C -0.634 175.436 176.117 -0.079 0.000 1.040 195 I CA -0.983 60.397 61.300 0.133 0.000 1.068 195 I CB 1.649 39.677 38.000 0.048 0.000 1.251 195 I HN 0.714 nan 8.210 nan 0.000 0.424 196 c N 3.405 121.732 118.600 -0.455 0.000 2.319 196 c HA 0.611 5.278 4.570 0.162 0.000 0.335 196 c C -0.375 173.430 174.090 -0.476 0.000 1.274 196 c CA -0.753 55.009 56.329 -0.945 0.000 1.806 196 c CB -0.267 41.454 42.510 -1.315 0.000 2.329 196 c HN 0.811 nan 8.230 nan 0.000 0.524 197 N N 2.176 120.632 118.700 -0.408 0.000 2.444 197 N HA 0.589 5.427 4.740 0.162 0.000 0.262 197 N C -1.070 174.311 175.510 -0.215 0.000 0.974 197 N CA -0.511 52.400 53.050 -0.233 0.000 0.933 197 N CB 1.828 40.225 38.487 -0.150 0.000 1.137 197 N HN 0.640 nan 8.380 nan 0.000 0.498 198 V N 1.990 121.796 119.914 -0.180 0.000 2.417 198 V HA 0.429 4.647 4.120 0.162 0.000 0.291 198 V C -0.401 175.624 176.094 -0.115 0.000 1.024 198 V CA -0.775 61.430 62.300 -0.159 0.000 0.861 198 V CB 1.387 33.106 31.823 -0.173 0.000 0.985 198 V HN 0.673 nan 8.190 nan 0.000 0.436 199 N N 2.463 121.103 118.700 -0.099 0.000 2.442 199 N HA 0.274 5.112 4.740 0.162 0.000 0.274 199 N C -0.912 174.572 175.510 -0.044 0.000 1.002 199 N CA -0.414 52.596 53.050 -0.067 0.000 0.910 199 N CB 1.109 39.556 38.487 -0.067 0.000 1.244 199 N HN 0.842 nan 8.380 nan 0.000 0.492 200 H N 4.093 123.077 119.070 -0.143 0.000 2.572 200 H HA 0.211 4.865 4.556 0.162 0.000 0.248 200 H C 0.476 175.751 175.328 -0.088 0.000 1.397 200 H CA -0.226 55.732 56.048 -0.150 0.000 1.319 200 H CB 0.679 30.341 29.762 -0.167 0.000 1.452 200 H HN 0.547 nan 8.280 nan 0.000 0.535 201 K N 2.392 122.643 120.400 -0.248 0.000 2.113 201 K HA -0.114 4.304 4.320 0.162 0.000 0.208 201 K C -0.926 175.504 176.600 -0.282 0.000 1.047 201 K CA 1.286 57.445 56.287 -0.212 0.000 0.928 201 K CB -0.608 31.801 32.500 -0.152 0.000 0.716 201 K HN 0.475 nan 8.250 nan 0.000 0.446 202 P HA -0.183 nan 4.420 nan 0.000 0.217 202 P C 1.025 178.194 177.300 -0.218 0.000 1.151 202 P CA 1.698 64.566 63.100 -0.387 0.000 0.849 202 P CB 0.037 31.395 31.700 -0.569 0.000 0.787 203 S N -3.638 111.943 115.700 -0.198 0.000 2.663 203 S HA 0.188 4.755 4.470 0.162 0.000 0.243 203 S C 0.252 174.869 174.600 0.030 0.000 1.009 203 S CA -0.544 57.681 58.200 0.042 0.000 0.988 203 S CB -1.279 62.069 63.200 0.248 0.000 0.896 203 S HN 0.019 nan 8.310 nan 0.000 0.502 204 N N 1.566 120.248 118.700 -0.030 0.000 2.666 204 N HA -0.133 4.705 4.740 0.162 0.000 0.274 204 N C -1.217 174.299 175.510 0.011 0.000 1.043 204 N CA 1.172 54.211 53.050 -0.018 0.000 0.782 204 N CB -1.007 37.470 38.487 -0.016 0.000 0.912 204 N HN 0.465 nan 8.380 nan 0.000 0.556 205 T N 1.212 115.784 114.554 0.030 0.000 2.809 205 T HA 0.440 4.887 4.350 0.162 0.000 0.284 205 T C -0.111 174.587 174.700 -0.002 0.000 0.992 205 T CA -0.715 61.401 62.100 0.028 0.000 0.957 205 T CB 1.540 70.445 68.868 0.062 0.000 0.942 205 T HN 0.076 nan 8.240 nan 0.000 0.439 206 K N 2.088 122.474 120.400 -0.025 0.000 2.345 206 K HA 0.773 5.190 4.320 0.162 0.000 0.255 206 K C -1.182 175.384 176.600 -0.057 0.000 0.934 206 K CA -0.852 55.408 56.287 -0.045 0.000 0.801 206 K CB 2.458 34.932 32.500 -0.043 0.000 1.137 206 K HN 0.274 nan 8.250 nan 0.000 0.424 207 V N 1.977 121.843 119.914 -0.081 0.000 2.735 207 V HA 0.305 4.522 4.120 0.162 0.000 0.310 207 V C -1.086 174.945 176.094 -0.105 0.000 1.061 207 V CA -0.929 61.317 62.300 -0.091 0.000 0.913 207 V CB 2.143 33.899 31.823 -0.112 0.000 1.005 207 V HN 0.727 nan 8.190 nan 0.000 0.428 208 D N 3.225 123.572 120.400 -0.089 0.000 2.440 208 D HA 0.432 5.169 4.640 0.162 0.000 0.239 208 D C -0.521 175.729 176.300 -0.083 0.000 1.084 208 D CA -0.512 53.432 54.000 -0.093 0.000 0.843 208 D CB 2.114 42.876 40.800 -0.064 0.000 1.097 208 D HN 0.353 nan 8.370 nan 0.000 0.531 209 K N 2.052 122.386 120.400 -0.109 0.000 2.339 209 K HA 0.270 4.688 4.320 0.162 0.000 0.264 209 K C -0.531 176.051 176.600 -0.029 0.000 0.986 209 K CA -0.714 55.529 56.287 -0.072 0.000 0.866 209 K CB 0.996 33.440 32.500 -0.093 0.000 1.103 209 K HN 0.180 nan 8.250 nan 0.000 0.441 210 R N 3.342 123.853 120.500 0.017 0.000 2.298 210 R HA 0.351 4.788 4.340 0.162 0.000 0.310 210 R C -1.050 175.315 176.300 0.108 0.000 1.068 210 R CA -0.447 55.694 56.100 0.069 0.000 0.957 210 R CB 0.631 30.964 30.300 0.056 0.000 1.003 210 R HN 0.384 nan 8.270 nan 0.000 0.454 211 V N 5.709 125.733 119.914 0.184 0.000 2.384 211 V HA 0.323 4.540 4.120 0.162 0.000 0.287 211 V C -0.270 175.942 176.094 0.197 0.000 1.020 211 V CA -0.511 61.911 62.300 0.204 0.000 0.850 211 V CB 1.235 33.239 31.823 0.302 0.000 0.987 211 V HN 0.942 nan 8.190 nan 0.000 0.436 212 E N 4.746 125.031 120.200 0.141 0.000 2.416 212 E HA 0.668 5.115 4.350 0.162 0.000 0.273 212 E C -3.074 173.580 176.600 0.091 0.000 0.935 212 E CA -2.414 54.060 56.400 0.123 0.000 0.784 212 E CB 1.807 31.567 29.700 0.100 0.000 1.301 212 E HN 0.327 nan 8.360 nan 0.000 0.454 213 P HA 0.038 nan 4.420 nan 0.000 0.269 213 P C -0.574 176.754 177.300 0.047 0.000 1.217 213 P CA -0.058 63.076 63.100 0.057 0.000 0.783 213 P CB 0.486 32.218 31.700 0.052 0.000 0.898 214 K N 0.000 120.423 120.400 0.038 0.000 2.780 214 K HA 0.000 4.417 4.320 0.162 0.000 0.191 214 K CA 0.000 56.306 56.287 0.032 0.000 0.838 214 K CB 0.000 32.515 32.500 0.025 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543