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 3dro_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 0.000 176.324 176.300 0.040 0.000 0.893 1 R CA 0.000 56.111 56.100 0.018 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 2 I N 2.896 123.474 120.570 0.014 0.000 2.396 2 I HA 0.374 4.543 4.170 -0.003 0.000 0.292 2 I C -0.345 175.827 176.117 0.092 0.000 0.999 2 I CA -0.444 60.895 61.300 0.065 0.000 1.310 2 I CB 1.711 39.620 38.000 -0.151 0.000 1.404 2 I HN 0.598 nan 8.210 nan 0.000 0.496 3 T N 6.000 120.658 114.554 0.172 0.000 2.991 3 T HA 0.661 5.009 4.350 -0.003 0.000 0.303 3 T C -0.895 173.936 174.700 0.220 0.000 1.015 3 T CA -0.631 61.562 62.100 0.155 0.000 1.007 3 T CB 0.997 69.929 68.868 0.107 0.000 1.034 3 T HN 0.271 nan 8.240 nan 0.000 0.446 4 L N 2.473 123.829 121.223 0.221 0.000 2.298 4 L HA 0.953 5.291 4.340 -0.003 0.000 0.268 4 L C -0.158 176.807 176.870 0.159 0.000 1.010 4 L CA -0.971 54.013 54.840 0.240 0.000 0.812 4 L CB 1.332 43.538 42.059 0.244 0.000 1.331 4 L HN 0.901 nan 8.230 nan 0.000 0.450 5 K N -0.473 120.005 120.400 0.131 0.000 2.587 5 K HA 0.568 4.886 4.320 -0.003 0.000 0.276 5 K C -1.813 174.862 176.600 0.124 0.000 0.956 5 K CA -0.505 55.853 56.287 0.119 0.000 0.857 5 K CB 1.729 34.282 32.500 0.088 0.000 1.431 5 K HN 0.521 nan 8.250 nan 0.000 0.420 6 E N 0.951 121.239 120.200 0.147 0.000 2.179 6 E HA 0.514 4.862 4.350 -0.003 0.000 0.275 6 E C -1.232 175.450 176.600 0.138 0.000 0.945 6 E CA -0.618 55.897 56.400 0.192 0.000 0.792 6 E CB 2.012 31.857 29.700 0.241 0.000 1.125 6 E HN 0.564 nan 8.360 nan 0.000 0.397 7 S N 0.742 116.524 115.700 0.137 0.000 2.634 7 S HA 0.988 5.456 4.470 -0.003 0.000 0.296 7 S C 0.002 174.628 174.600 0.044 0.000 1.104 7 S CA -0.542 57.702 58.200 0.073 0.000 0.920 7 S CB 2.028 65.259 63.200 0.053 0.000 1.111 7 S HN 0.795 nan 8.310 nan 0.000 0.493 8 G N 0.654 109.459 108.800 0.008 0.000 2.357 8 G HA2 0.317 4.275 3.960 -0.003 0.000 0.289 8 G HA3 0.317 4.275 3.960 -0.003 0.000 0.289 8 G C -3.541 171.343 174.900 -0.028 0.000 1.302 8 G CA -0.874 44.208 45.100 -0.029 0.000 0.936 8 G HN 0.670 nan 8.290 nan 0.000 0.513 9 P HA 0.419 nan 4.420 nan 0.000 0.297 9 P C -2.363 174.924 177.300 -0.021 0.000 1.319 9 P CA -1.428 61.656 63.100 -0.026 0.000 0.810 9 P CB 2.055 33.737 31.700 -0.030 0.000 0.947 10 P HA 0.039 nan 4.420 nan 0.000 0.225 10 P C 0.017 177.340 177.300 0.038 0.000 1.156 10 P CA 0.887 63.997 63.100 0.016 0.000 0.787 10 P CB 0.267 31.976 31.700 0.014 0.000 0.802 11 L N -0.422 120.829 121.223 0.047 0.000 2.319 11 L HA 0.335 4.673 4.340 -0.003 0.000 0.281 11 L C -0.645 176.271 176.870 0.076 0.000 1.005 11 L CA -0.433 54.466 54.840 0.099 0.000 0.828 11 L CB 1.890 44.031 42.059 0.136 0.000 1.227 11 L HN -0.340 nan 8.230 nan 0.000 0.415 12 V N 3.305 123.261 119.914 0.072 0.000 2.789 12 V HA 0.483 4.601 4.120 -0.003 0.000 0.311 12 V C -0.195 175.913 176.094 0.022 0.000 1.073 12 V CA -1.113 61.203 62.300 0.027 0.000 0.921 12 V CB 2.330 34.144 31.823 -0.016 0.000 1.009 12 V HN 0.511 nan 8.190 nan 0.000 0.426 13 K N 4.266 124.665 120.400 -0.001 0.000 2.205 13 K HA 0.441 4.759 4.320 -0.003 0.000 0.279 13 K C -2.649 173.935 176.600 -0.028 0.000 1.027 13 K CA -1.722 54.553 56.287 -0.020 0.000 0.932 13 K CB 1.099 33.583 32.500 -0.026 0.000 1.032 13 K HN 0.359 nan 8.250 nan 0.000 0.466 14 P HA -0.098 nan 4.420 nan 0.000 0.260 14 P C -0.440 176.841 177.300 -0.032 0.000 1.172 14 P CA 0.842 63.922 63.100 -0.033 0.000 0.760 14 P CB 0.649 32.325 31.700 -0.041 0.000 0.773 15 T N -0.028 114.508 114.554 -0.030 0.000 10.884 15 T HA -0.165 4.183 4.350 -0.003 0.000 0.356 15 T C 0.778 175.457 174.700 -0.035 0.000 1.844 15 T CA 0.663 62.745 62.100 -0.031 0.000 3.067 15 T CB -1.365 67.485 68.868 -0.030 0.000 2.099 15 T HN 0.503 nan 8.240 nan 0.000 0.479 16 Q N 1.453 121.231 119.800 -0.036 0.000 3.047 16 Q HA 0.391 4.729 4.340 -0.003 0.000 0.188 16 Q C -0.044 175.926 176.000 -0.051 0.000 1.187 16 Q CA 0.598 56.377 55.803 -0.040 0.000 1.296 16 Q CB -0.019 28.696 28.738 -0.038 0.000 1.368 16 Q HN 0.489 nan 8.270 nan 0.000 0.711 17 T N 0.851 115.370 114.554 -0.059 0.000 2.824 17 T HA 0.433 4.782 4.350 -0.003 0.000 0.282 17 T C -1.096 173.543 174.700 -0.101 0.000 0.993 17 T CA -0.724 61.329 62.100 -0.079 0.000 0.967 17 T CB 1.036 69.860 68.868 -0.074 0.000 0.960 17 T HN 0.300 nan 8.240 nan 0.000 0.441 18 L N 3.983 125.123 121.223 -0.139 0.000 2.255 18 L HA 0.487 4.825 4.340 -0.003 0.000 0.289 18 L C -0.246 176.484 176.870 -0.233 0.000 1.046 18 L CA 0.116 54.839 54.840 -0.194 0.000 0.816 18 L CB 0.340 42.239 42.059 -0.266 0.000 1.197 18 L HN 0.660 nan 8.230 nan 0.000 0.427 19 T N 6.598 121.036 114.554 -0.194 0.000 2.770 19 T HA 0.538 4.886 4.350 -0.003 0.000 0.297 19 T C 0.003 174.577 174.700 -0.211 0.000 0.997 19 T CA -0.325 61.660 62.100 -0.192 0.000 0.949 19 T CB 0.313 69.110 68.868 -0.119 0.000 0.941 19 T HN 0.413 nan 8.240 nan 0.000 0.457 20 L N 2.856 123.887 121.223 -0.321 0.000 2.334 20 L HA 0.724 5.062 4.340 -0.003 0.000 0.272 20 L C 0.196 177.008 176.870 -0.097 0.000 1.020 20 L CA -0.861 53.808 54.840 -0.285 0.000 0.812 20 L CB 1.720 43.420 42.059 -0.598 0.000 1.264 20 L HN 0.555 nan 8.230 nan 0.000 0.439 21 T N -0.318 114.328 114.554 0.152 0.000 2.928 21 T HA 0.196 4.544 4.350 -0.003 0.000 0.296 21 T C -1.013 173.914 174.700 0.378 0.000 1.000 21 T CA -0.414 61.850 62.100 0.273 0.000 0.989 21 T CB 1.472 70.408 68.868 0.113 0.000 1.005 21 T HN 0.599 nan 8.240 nan 0.000 0.442 22 c N 3.839 122.690 118.600 0.417 0.000 2.246 22 c HA 0.646 5.215 4.570 -0.003 0.000 0.329 22 c C 0.325 174.468 174.090 0.088 0.000 1.221 22 c CA -0.251 56.187 56.329 0.182 0.000 1.697 22 c CB -1.382 41.091 42.510 -0.063 0.000 2.312 22 c HN 0.906 nan 8.230 nan 0.000 0.509 23 S N 6.400 122.114 115.700 0.023 0.000 2.422 23 S HA 0.681 5.149 4.470 -0.003 0.000 0.308 23 S C -0.478 174.067 174.600 -0.092 0.000 1.097 23 S CA -0.426 57.684 58.200 -0.150 0.000 1.099 23 S CB 0.383 63.518 63.200 -0.108 0.000 0.976 23 S HN 0.703 nan 8.310 nan 0.000 0.471 24 F N 0.420 120.314 119.950 -0.094 0.000 2.572 24 F HA 0.929 5.455 4.527 -0.002 0.000 0.342 24 F C 0.128 175.813 175.800 -0.192 0.000 1.064 24 F CA -1.318 56.620 58.000 -0.103 0.000 1.008 24 F CB 1.082 39.999 39.000 -0.139 0.000 1.303 24 F HN 0.456 nan 8.300 nan 0.000 0.492 25 S N -0.476 115.313 115.700 0.148 0.000 2.511 25 S HA 0.544 5.013 4.470 -0.003 0.000 0.283 25 S C -0.445 174.245 174.600 0.150 0.000 1.078 25 S CA -0.063 58.166 58.200 0.048 0.000 0.994 25 S CB 0.701 63.894 63.200 -0.012 0.000 1.171 25 S HN 2.162 nan 8.310 nan 0.000 0.444 26 G N 2.438 111.343 108.800 0.175 0.000 3.509 26 G HA2 0.196 4.154 3.960 -0.003 0.000 0.220 26 G HA3 0.196 4.154 3.960 -0.003 0.000 0.220 26 G C -0.322 174.765 174.900 0.311 0.000 0.951 26 G CA 0.237 45.466 45.100 0.215 0.000 0.844 26 G HN 1.754 nan 8.290 nan 0.000 0.568 27 F N 0.656 120.663 119.950 0.094 0.000 2.789 27 F HA 0.860 5.386 4.527 -0.001 0.000 0.319 27 F C -0.237 175.684 175.800 0.201 0.000 1.168 27 F CA -0.666 57.381 58.000 0.079 0.000 0.934 27 F CB 1.189 40.186 39.000 -0.006 0.000 1.375 27 F HN 0.322 nan 8.300 nan 0.000 0.480 28 S N 0.526 116.333 115.700 0.177 0.000 2.704 28 S HA 0.570 5.038 4.470 -0.003 0.000 0.296 28 S C -0.775 173.936 174.600 0.185 0.000 1.138 28 S CA -0.732 57.548 58.200 0.134 0.000 0.875 28 S CB 1.878 65.152 63.200 0.123 0.000 1.151 28 S HN 0.718 nan 8.310 nan 0.000 0.500 29 L N 1.530 122.867 121.223 0.190 0.000 2.629 29 L HA 0.389 4.728 4.340 -0.003 0.000 0.230 29 L C 1.466 178.420 176.870 0.140 0.000 1.151 29 L CA 0.623 55.560 54.840 0.162 0.000 0.924 29 L CB -1.080 41.091 42.059 0.187 0.000 1.137 29 L HN 0.830 nan 8.230 nan 0.000 0.457 30 S N -1.589 114.196 115.700 0.141 0.000 2.503 30 S HA 0.102 4.571 4.470 -0.003 0.000 0.215 30 S C 0.333 175.020 174.600 0.146 0.000 1.003 30 S CA -0.404 57.872 58.200 0.126 0.000 0.910 30 S CB 0.152 63.414 63.200 0.105 0.000 0.790 30 S HN 0.361 nan 8.310 nan 0.000 0.514 31 D N 1.954 122.450 120.400 0.161 0.000 2.414 31 D HA 0.162 4.801 4.640 -0.003 0.000 0.242 31 D C -0.357 176.051 176.300 0.180 0.000 1.129 31 D CA -0.233 53.871 54.000 0.174 0.000 0.885 31 D CB 0.230 41.137 40.800 0.179 0.000 1.198 31 D HN 0.187 nan 8.370 nan 0.000 0.437 32 F N 1.326 121.309 119.950 0.054 0.000 2.495 32 F HA 0.365 4.890 4.527 -0.004 0.000 0.365 32 F C 1.498 177.317 175.800 0.031 0.000 1.090 32 F CA 0.880 58.903 58.000 0.039 0.000 1.235 32 F CB 0.477 39.492 39.000 0.024 0.000 1.119 32 F HN 0.533 nan 8.300 nan 0.000 0.562 33 G N 3.475 111.805 108.800 -0.783 0.000 3.206 33 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.217 33 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.217 33 G C 0.217 174.982 174.900 -0.225 0.000 1.350 33 G CA -0.312 44.362 45.100 -0.709 0.000 0.836 33 G HN 0.976 nan 8.290 nan 0.000 0.548 34 V N 1.805 121.603 119.914 -0.193 0.000 3.031 34 V HA 0.243 4.361 4.120 -0.003 0.000 0.242 34 V C 1.259 177.232 176.094 -0.202 0.000 1.851 34 V CA 1.928 64.101 62.300 -0.211 0.000 1.678 34 V CB 0.245 32.028 31.823 -0.067 0.000 0.915 34 V HN 2.107 nan 8.190 nan 0.000 0.523 35 G N 3.150 111.679 108.800 -0.452 0.000 2.506 35 G HA2 0.525 4.483 3.960 -0.003 0.000 0.292 35 G HA3 0.525 4.483 3.960 -0.003 0.000 0.292 35 G C -2.140 172.463 174.900 -0.496 0.000 1.425 35 G CA -0.899 43.970 45.100 -0.385 0.000 0.788 35 G HN 0.614 nan 8.290 nan 0.000 0.490 36 W N 0.028 121.170 121.300 -0.263 0.000 2.471 36 W HA 0.698 5.356 4.660 -0.002 0.000 0.318 36 W C -0.723 175.707 176.519 -0.149 0.000 1.034 36 W CA -0.552 56.713 57.345 -0.134 0.000 1.224 36 W CB 1.980 31.390 29.460 -0.084 0.000 1.335 36 W HN 0.265 nan 8.180 nan 0.000 0.452 37 I N 4.007 124.732 120.570 0.258 0.000 2.465 37 I HA 0.483 4.652 4.170 -0.003 0.000 0.291 37 I C -0.011 176.344 176.117 0.396 0.000 1.014 37 I CA -1.236 60.246 61.300 0.304 0.000 1.093 37 I CB 1.664 39.914 38.000 0.417 0.000 1.267 37 I HN 0.368 nan 8.210 nan 0.000 0.431 38 R N 5.316 125.928 120.500 0.188 0.000 2.740 38 R HA 0.707 5.046 4.340 -0.003 0.000 0.282 38 R C -1.228 175.075 176.300 0.004 0.000 0.969 38 R CA -0.768 55.275 56.100 -0.095 0.000 0.918 38 R CB 1.910 31.838 30.300 -0.620 0.000 1.175 38 R HN 0.701 nan 8.270 nan 0.000 0.464 39 Q N 3.907 123.687 119.800 -0.033 0.000 2.337 39 Q HA 0.380 4.718 4.340 -0.003 0.000 0.264 39 Q C -2.512 173.486 176.000 -0.002 0.000 1.007 39 Q CA -2.200 53.644 55.803 0.069 0.000 0.727 39 Q CB 2.272 31.165 28.738 0.258 0.000 1.256 39 Q HN 0.485 nan 8.270 nan 0.000 0.467 40 P HA -0.004 nan 4.420 nan 0.000 0.271 40 P C -2.588 174.734 177.300 0.037 0.000 1.228 40 P CA -0.669 62.436 63.100 0.007 0.000 0.797 40 P CB -0.043 31.669 31.700 0.021 0.000 0.914 41 P HA 0.069 nan 4.420 nan 0.000 0.265 41 P C 0.783 178.118 177.300 0.058 0.000 1.222 41 P CA 1.332 64.469 63.100 0.063 0.000 0.767 41 P CB -0.286 31.461 31.700 0.078 0.000 0.801 42 G N 2.301 111.136 108.800 0.058 0.000 2.166 42 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.260 42 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.260 42 G C 0.394 175.321 174.900 0.044 0.000 0.986 42 G CA 0.229 45.360 45.100 0.051 0.000 0.683 42 G HN 0.479 nan 8.290 nan 0.000 0.527 43 K N -0.562 119.866 120.400 0.046 0.000 2.401 43 K HA 0.836 5.154 4.320 -0.003 0.000 0.255 43 K C 0.710 177.337 176.600 0.046 0.000 1.062 43 K CA -0.175 56.137 56.287 0.042 0.000 0.999 43 K CB 0.941 33.466 32.500 0.041 0.000 1.415 43 K HN 0.428 nan 8.250 nan 0.000 0.576 44 A N 0.672 123.520 122.820 0.048 0.000 2.239 44 A HA 0.517 4.835 4.320 -0.003 0.000 0.303 44 A C -0.060 177.572 177.584 0.080 0.000 1.114 44 A CA -0.597 51.473 52.037 0.054 0.000 0.871 44 A CB 0.003 19.033 19.000 0.050 0.000 1.201 44 A HN 0.497 nan 8.150 nan 0.000 0.506 45 L N 0.347 121.627 121.223 0.095 0.000 2.439 45 L HA 0.357 4.695 4.340 -0.003 0.000 0.269 45 L C 0.523 177.492 176.870 0.164 0.000 1.179 45 L CA 0.179 55.111 54.840 0.153 0.000 0.828 45 L CB 0.492 42.654 42.059 0.171 0.000 1.106 45 L HN 0.833 nan 8.230 nan 0.000 0.467 46 E N 1.919 122.231 120.200 0.187 0.000 2.241 46 E HA 0.139 4.487 4.350 -0.003 0.000 0.263 46 E C -1.575 175.178 176.600 0.255 0.000 0.882 46 E CA -0.803 55.712 56.400 0.191 0.000 0.769 46 E CB 1.234 31.006 29.700 0.119 0.000 1.185 46 E HN 0.466 nan 8.360 nan 0.000 0.415 47 W N 6.389 127.755 121.300 0.111 0.000 2.253 47 W HA 0.166 4.825 4.660 -0.002 0.000 0.322 47 W C -0.293 176.301 176.519 0.125 0.000 1.342 47 W CA 0.033 57.444 57.345 0.111 0.000 1.218 47 W CB 0.569 30.075 29.460 0.078 0.000 1.205 47 W HN 0.686 nan 8.180 nan 0.000 0.551 48 L N 4.241 125.154 121.223 -0.518 0.000 2.379 48 L HA 0.543 4.881 4.340 -0.003 0.000 0.190 48 L C 0.861 177.260 176.870 -0.785 0.000 1.111 48 L CA 0.404 55.001 54.840 -0.406 0.000 0.820 48 L CB -0.675 41.326 42.059 -0.096 0.000 1.046 48 L HN 0.498 nan 8.230 nan 0.000 0.485 49 A N -0.483 121.712 122.820 -1.042 0.000 2.586 49 A HA 0.664 4.982 4.320 -0.003 0.000 0.291 49 A C -1.949 175.265 177.584 -0.617 0.000 1.062 49 A CA -0.320 51.182 52.037 -0.891 0.000 0.666 49 A CB 1.714 20.509 19.000 -0.343 0.000 1.281 49 A HN 0.055 nan 8.150 nan 0.000 0.421 50 I N 0.300 120.666 120.570 -0.340 0.000 2.802 50 I HA 0.785 4.953 4.170 -0.003 0.000 0.298 50 I C -1.610 174.327 176.117 -0.299 0.000 1.176 50 I CA -0.857 60.303 61.300 -0.234 0.000 1.025 50 I CB 1.693 39.671 38.000 -0.037 0.000 1.243 50 I HN 0.769 nan 8.210 nan 0.000 0.424 51 I N 6.478 126.816 120.570 -0.385 0.000 2.533 51 I HA 0.472 4.640 4.170 -0.003 0.000 0.290 51 I C -1.562 174.318 176.117 -0.395 0.000 1.056 51 I CA -0.410 60.737 61.300 -0.255 0.000 1.057 51 I CB 1.358 39.306 38.000 -0.087 0.000 1.240 51 I HN 0.550 nan 8.210 nan 0.000 0.423 52 Y N 4.109 124.377 120.300 -0.053 0.000 2.534 52 Y HA 0.257 4.804 4.550 -0.004 0.000 0.329 52 Y C 1.594 177.469 175.900 -0.041 0.000 1.154 52 Y CA 0.086 58.140 58.100 -0.077 0.000 1.192 52 Y CB 1.596 39.996 38.460 -0.100 0.000 1.275 52 Y HN 0.649 nan 8.280 nan 0.000 0.491 53 S N 0.883 116.655 115.700 0.120 0.000 2.406 53 S HA -0.339 4.129 4.470 -0.003 0.000 0.242 53 S C 1.115 175.778 174.600 0.105 0.000 1.079 53 S CA 2.534 60.789 58.200 0.091 0.000 1.133 53 S CB -0.779 62.462 63.200 0.067 0.000 1.005 53 S HN 0.876 nan 8.310 nan 0.000 0.443 54 D N -0.489 119.977 120.400 0.110 0.000 2.370 54 D HA 0.219 4.857 4.640 -0.003 0.000 0.230 54 D C 0.133 176.489 176.300 0.095 0.000 1.143 54 D CA 0.397 54.457 54.000 0.101 0.000 0.834 54 D CB -0.548 40.311 40.800 0.099 0.000 0.944 54 D HN 0.365 nan 8.370 nan 0.000 0.504 55 D N 0.219 120.683 120.400 0.106 0.000 2.746 55 D HA -0.149 4.490 4.640 -0.003 0.000 0.236 55 D C -0.946 175.417 176.300 0.105 0.000 1.129 55 D CA 1.099 55.158 54.000 0.098 0.000 0.691 55 D CB -0.907 39.940 40.800 0.079 0.000 1.077 55 D HN 0.641 nan 8.370 nan 0.000 0.432 56 D N -0.311 120.177 120.400 0.147 0.000 2.539 56 D HA 0.775 5.414 4.640 -0.003 0.000 0.276 56 D C 0.027 176.409 176.300 0.137 0.000 1.206 56 D CA -0.440 53.633 54.000 0.122 0.000 1.081 56 D CB 0.530 41.382 40.800 0.086 0.000 1.142 56 D HN 0.233 nan 8.370 nan 0.000 0.595 57 K N -1.441 119.010 120.400 0.086 0.000 2.580 57 K HA 0.508 4.826 4.320 -0.003 0.000 0.258 57 K C -1.215 175.330 176.600 -0.093 0.000 0.936 57 K CA -0.932 55.314 56.287 -0.069 0.000 0.852 57 K CB 2.078 34.455 32.500 -0.204 0.000 1.329 57 K HN 0.113 nan 8.250 nan 0.000 0.430 58 R N 2.046 122.493 120.500 -0.088 0.000 2.599 58 R HA 0.486 4.824 4.340 -0.003 0.000 0.295 58 R C -0.958 175.297 176.300 -0.075 0.000 0.963 58 R CA -0.758 55.389 56.100 0.078 0.000 0.883 58 R CB 1.049 31.536 30.300 0.312 0.000 1.171 58 R HN 0.613 nan 8.270 nan 0.000 0.450 59 Y N -0.634 119.783 120.300 0.194 0.000 2.679 59 Y HA 0.352 4.900 4.550 -0.003 0.000 0.331 59 Y C 0.927 176.955 175.900 0.213 0.000 1.183 59 Y CA -0.579 57.561 58.100 0.066 0.000 1.290 59 Y CB 1.066 39.547 38.460 0.035 0.000 1.489 59 Y HN 0.354 nan 8.280 nan 0.000 0.583 60 S N 1.541 117.421 115.700 0.300 0.000 2.438 60 S HA 0.243 4.711 4.470 -0.003 0.000 0.293 60 S C -1.959 172.784 174.600 0.240 0.000 1.141 60 S CA -1.738 56.661 58.200 0.330 0.000 1.080 60 S CB 0.595 63.930 63.200 0.225 0.000 0.978 60 S HN 0.324 nan 8.310 nan 0.000 0.479 61 P HA -0.145 nan 4.420 nan 0.000 0.218 61 P C 1.347 178.709 177.300 0.104 0.000 1.150 61 P CA 1.045 64.234 63.100 0.148 0.000 0.841 61 P CB 0.195 31.972 31.700 0.129 0.000 0.784 62 S N -2.009 113.755 115.700 0.107 0.000 2.446 62 S HA 0.017 4.485 4.470 -0.003 0.000 0.225 62 S C 1.337 175.972 174.600 0.058 0.000 1.016 62 S CA 0.522 58.767 58.200 0.075 0.000 0.943 62 S CB -0.400 62.848 63.200 0.079 0.000 0.786 62 S HN -0.095 nan 8.310 nan 0.000 0.508 63 L N 2.394 123.658 121.223 0.068 0.000 2.808 63 L HA 0.311 4.649 4.340 -0.003 0.000 0.246 63 L C 1.814 178.676 176.870 -0.012 0.000 1.153 63 L CA 0.281 55.140 54.840 0.032 0.000 0.956 63 L CB -1.368 40.718 42.059 0.044 0.000 1.270 63 L HN 0.463 nan 8.230 nan 0.000 0.528 64 N N 1.022 119.725 118.700 0.005 0.000 2.037 64 N HA -0.254 4.484 4.740 -0.003 0.000 0.196 64 N C 1.380 176.779 175.510 -0.184 0.000 1.034 64 N CA 2.472 55.475 53.050 -0.078 0.000 0.861 64 N CB 0.324 38.815 38.487 0.006 0.000 1.039 64 N HN 0.420 nan 8.380 nan 0.000 0.427 65 T N -2.445 112.045 114.554 -0.105 0.000 3.160 65 T HA 0.175 4.523 4.350 -0.003 0.000 0.257 65 T C 1.551 176.182 174.700 -0.116 0.000 1.147 65 T CA 0.232 62.266 62.100 -0.110 0.000 1.064 65 T CB 0.009 68.840 68.868 -0.061 0.000 0.949 65 T HN 0.274 nan 8.240 nan 0.000 0.526 66 R N -0.420 120.006 120.500 -0.124 0.000 2.394 66 R HA 0.441 4.780 4.340 -0.003 0.000 0.220 66 R C 0.083 176.300 176.300 -0.138 0.000 0.887 66 R CA -0.099 55.938 56.100 -0.106 0.000 1.034 66 R CB 0.473 30.735 30.300 -0.064 0.000 1.179 66 R HN 0.341 nan 8.270 nan 0.000 0.561 67 L N 0.993 122.095 121.223 -0.203 0.000 2.334 67 L HA 0.471 4.809 4.340 -0.003 0.000 0.275 67 L C -0.434 176.236 176.870 -0.335 0.000 1.036 67 L CA -0.435 54.283 54.840 -0.203 0.000 0.807 67 L CB 2.083 44.100 42.059 -0.069 0.000 1.231 67 L HN -0.107 nan 8.230 nan 0.000 0.438 68 T N 3.316 117.819 114.554 -0.086 0.000 3.031 68 T HA 0.441 4.789 4.350 -0.003 0.000 0.305 68 T C -0.683 174.124 174.700 0.179 0.000 0.985 68 T CA -0.258 61.861 62.100 0.032 0.000 1.008 68 T CB 1.571 70.420 68.868 -0.031 0.000 1.005 68 T HN 0.374 nan 8.240 nan 0.000 0.444 69 I N 4.092 124.879 120.570 0.363 0.000 2.377 69 I HA 0.668 4.836 4.170 -0.003 0.000 0.293 69 I C -0.083 176.118 176.117 0.140 0.000 0.987 69 I CA -0.165 61.247 61.300 0.188 0.000 1.185 69 I CB 1.202 39.261 38.000 0.098 0.000 1.341 69 I HN 0.794 nan 8.210 nan 0.000 0.455 70 T N 3.354 117.979 114.554 0.119 0.000 2.883 70 T HA 0.642 4.990 4.350 -0.003 0.000 0.296 70 T C -1.113 173.654 174.700 0.112 0.000 1.117 70 T CA -1.007 61.153 62.100 0.100 0.000 1.006 70 T CB 2.014 70.928 68.868 0.076 0.000 1.191 70 T HN 0.645 nan 8.240 nan 0.000 0.508 71 K N 0.252 120.710 120.400 0.096 0.000 2.482 71 K HA 0.642 4.960 4.320 -0.003 0.000 0.251 71 K C -1.847 174.800 176.600 0.078 0.000 0.936 71 K CA -0.822 55.529 56.287 0.106 0.000 0.791 71 K CB 1.999 34.570 32.500 0.117 0.000 1.213 71 K HN 0.521 nan 8.250 nan 0.000 0.428 72 D N 2.955 123.392 120.400 0.062 0.000 2.441 72 D HA 0.081 4.719 4.640 -0.003 0.000 0.231 72 D C 0.388 176.703 176.300 0.025 0.000 1.073 72 D CA -0.606 53.413 54.000 0.033 0.000 0.850 72 D CB 1.669 42.475 40.800 0.010 0.000 1.062 72 D HN 0.685 nan 8.370 nan 0.000 0.524 73 T N 0.177 114.756 114.554 0.041 0.000 3.113 73 T HA -0.054 4.294 4.350 -0.003 0.000 0.263 73 T C 1.397 176.101 174.700 0.008 0.000 1.143 73 T CA 0.452 62.579 62.100 0.045 0.000 1.090 73 T CB -0.018 68.889 68.868 0.064 0.000 0.922 73 T HN 0.192 nan 8.240 nan 0.000 0.521 74 S N 1.355 117.049 115.700 -0.009 0.000 2.478 74 S HA 0.143 4.611 4.470 -0.003 0.000 0.222 74 S C 1.789 176.356 174.600 -0.055 0.000 1.008 74 S CA 0.012 58.199 58.200 -0.022 0.000 0.928 74 S CB 0.033 63.225 63.200 -0.014 0.000 0.781 74 S HN 0.567 nan 8.310 nan 0.000 0.518 75 K N 0.633 120.983 120.400 -0.082 0.000 2.365 75 K HA 0.249 4.567 4.320 -0.003 0.000 0.195 75 K C -0.330 176.116 176.600 -0.257 0.000 1.079 75 K CA 0.005 56.213 56.287 -0.132 0.000 0.979 75 K CB 0.136 32.572 32.500 -0.107 0.000 0.929 75 K HN 0.050 nan 8.250 nan 0.000 0.523 76 N N 2.271 120.789 118.700 -0.303 0.000 2.814 76 N HA -0.117 4.621 4.740 -0.003 0.000 0.247 76 N C -1.116 173.745 175.510 -1.081 0.000 1.089 76 N CA 0.772 53.384 53.050 -0.731 0.000 0.682 76 N CB -1.025 36.942 38.487 -0.867 0.000 0.970 76 N HN 0.386 nan 8.380 nan 0.000 0.554 77 Q N -0.759 118.786 119.800 -0.425 0.000 2.399 77 Q HA 0.749 5.087 4.340 -0.003 0.000 0.276 77 Q C -0.371 175.666 176.000 0.062 0.000 1.098 77 Q CA -0.873 54.810 55.803 -0.199 0.000 0.827 77 Q CB 2.762 31.447 28.738 -0.088 0.000 1.386 77 Q HN 0.021 nan 8.270 nan 0.000 0.443 78 V N 1.238 121.271 119.914 0.198 0.000 2.656 78 V HA 0.467 4.585 4.120 -0.003 0.000 0.307 78 V C -0.561 175.744 176.094 0.353 0.000 1.051 78 V CA -0.721 61.748 62.300 0.281 0.000 0.893 78 V CB 2.202 34.209 31.823 0.307 0.000 0.999 78 V HN 0.558 nan 8.190 nan 0.000 0.426 79 V N 5.123 125.190 119.914 0.256 0.000 2.628 79 V HA 0.651 4.770 4.120 -0.003 0.000 0.306 79 V C -0.666 175.467 176.094 0.065 0.000 1.045 79 V CA -0.772 61.618 62.300 0.151 0.000 0.905 79 V CB 1.800 33.658 31.823 0.059 0.000 0.997 79 V HN 0.670 nan 8.190 nan 0.000 0.436 80 L N 5.000 126.099 121.223 -0.208 0.000 2.406 80 L HA 0.804 5.143 4.340 -0.003 0.000 0.272 80 L C -0.790 175.870 176.870 -0.351 0.000 0.980 80 L CA -0.030 54.569 54.840 -0.401 0.000 0.831 80 L CB 1.882 43.264 42.059 -1.129 0.000 1.253 80 L HN 0.490 nan 8.230 nan 0.000 0.406 81 V N 5.235 125.025 119.914 -0.206 0.000 2.769 81 V HA 0.951 5.070 4.120 -0.003 0.000 0.312 81 V C -0.381 175.611 176.094 -0.170 0.000 1.058 81 V CA -0.106 62.086 62.300 -0.179 0.000 0.952 81 V CB 1.845 33.600 31.823 -0.112 0.000 1.019 81 V HN 0.849 nan 8.190 nan 0.000 0.445 82 V N 0.424 120.320 119.914 -0.030 0.000 3.175 82 V HA 0.882 5.000 4.120 -0.003 0.000 0.264 82 V C -0.852 175.235 176.094 -0.010 0.000 1.816 82 V CA -0.186 62.104 62.300 -0.016 0.000 0.989 82 V CB 1.381 33.191 31.823 -0.021 0.000 1.332 82 V HN 1.407 nan 8.190 nan 0.000 0.466 83 S N -0.157 115.545 115.700 0.003 0.000 2.638 83 S HA 0.824 5.292 4.470 -0.003 0.000 0.274 83 S C -2.581 172.025 174.600 0.010 0.000 1.157 83 S CA -0.948 57.251 58.200 -0.002 0.000 0.826 83 S CB 1.699 64.897 63.200 -0.003 0.000 1.139 83 S HN 0.640 nan 8.310 nan 0.000 0.474 84 P HA -0.145 nan 4.420 nan 0.000 0.218 84 P C 1.592 178.907 177.300 0.024 0.000 1.147 84 P CA 1.676 64.779 63.100 0.005 0.000 0.827 84 P CB -0.330 31.359 31.700 -0.018 0.000 0.778 85 V N -4.123 115.805 119.914 0.024 0.000 3.141 85 V HA -0.049 4.069 4.120 -0.003 0.000 0.265 85 V C 1.239 177.363 176.094 0.051 0.000 1.126 85 V CA 1.641 63.961 62.300 0.032 0.000 1.141 85 V CB -1.070 30.768 31.823 0.025 0.000 0.743 85 V HN 0.027 nan 8.190 nan 0.000 0.492 86 D N 0.395 120.837 120.400 0.069 0.000 2.339 86 D HA 0.083 4.722 4.640 -0.003 0.000 0.217 86 D C 0.617 177.022 176.300 0.176 0.000 1.050 86 D CA 0.370 54.443 54.000 0.123 0.000 0.856 86 D CB 0.281 41.155 40.800 0.123 0.000 0.922 86 D HN 0.426 nan 8.370 nan 0.000 0.518 87 T N 1.547 116.172 114.554 0.119 0.000 2.769 87 T HA 0.446 4.794 4.350 -0.003 0.000 0.293 87 T C 0.216 174.979 174.700 0.104 0.000 0.931 87 T CA 0.020 62.200 62.100 0.133 0.000 1.139 87 T CB 0.845 69.774 68.868 0.102 0.000 0.881 87 T HN 0.161 nan 8.240 nan 0.000 0.532 88 A N 3.474 126.370 122.820 0.128 0.000 2.410 88 A HA 0.661 4.979 4.320 -0.003 0.000 0.300 88 A C -0.547 177.029 177.584 -0.014 0.000 1.077 88 A CA -0.943 51.087 52.037 -0.012 0.000 0.610 88 A CB 0.783 19.669 19.000 -0.191 0.000 1.371 88 A HN 0.507 nan 8.150 nan 0.000 0.510 89 T N 1.183 115.650 114.554 -0.146 0.000 2.767 89 T HA 0.594 4.942 4.350 -0.003 0.000 0.284 89 T C -1.463 172.957 174.700 -0.467 0.000 0.973 89 T CA 0.440 62.404 62.100 -0.227 0.000 0.996 89 T CB -0.002 68.696 68.868 -0.284 0.000 0.927 89 T HN 0.324 nan 8.240 nan 0.000 0.456 90 Y N 2.910 123.017 120.300 -0.321 0.000 2.335 90 Y HA 0.562 5.110 4.550 -0.003 0.000 0.339 90 Y C -0.268 175.550 175.900 -0.137 0.000 0.987 90 Y CA -1.119 56.914 58.100 -0.111 0.000 1.140 90 Y CB 0.654 39.145 38.460 0.051 0.000 1.173 90 Y HN 0.529 nan 8.280 nan 0.000 0.486 91 F N 2.122 122.341 119.950 0.448 0.000 2.538 91 F HA 0.667 5.193 4.527 -0.001 0.000 0.325 91 F C -0.071 175.799 175.800 0.116 0.000 1.066 91 F CA -1.299 56.905 58.000 0.341 0.000 0.946 91 F CB 1.331 40.603 39.000 0.453 0.000 1.199 91 F HN 0.500 nan 8.300 nan 0.000 0.473 92 c N 0.868 119.466 118.600 -0.004 0.000 2.507 92 c HA 1.005 5.573 4.570 -0.003 0.000 0.319 92 c C -0.477 173.398 174.090 -0.359 0.000 1.208 92 c CA -0.739 55.224 56.329 -0.609 0.000 1.619 92 c CB 0.413 42.207 42.510 -1.195 0.000 2.230 92 c HN 1.126 nan 8.230 nan 0.000 0.492 93 A N 1.928 124.429 122.820 -0.531 0.000 2.498 93 A HA 0.758 5.076 4.320 -0.003 0.000 0.298 93 A C -1.032 176.281 177.584 -0.450 0.000 1.075 93 A CA -0.292 51.394 52.037 -0.584 0.000 0.714 93 A CB 1.100 19.357 19.000 -1.238 0.000 1.299 93 A HN 1.212 nan 8.150 nan 0.000 0.407 94 H N 2.093 120.878 119.070 -0.474 0.000 2.517 94 H HA 0.498 5.051 4.556 -0.004 0.000 0.317 94 H C -0.376 174.672 175.328 -0.467 0.000 1.080 94 H CA -0.054 55.676 56.048 -0.531 0.000 1.301 94 H CB 0.757 30.095 29.762 -0.707 0.000 1.425 94 H HN 0.770 nan 8.280 nan 0.000 0.471 95 R N 4.026 123.979 120.500 -0.913 0.000 2.720 95 R HA 0.315 4.653 4.340 -0.003 0.000 0.272 95 R C 0.601 176.415 176.300 -0.810 0.000 0.991 95 R CA -0.785 54.945 56.100 -0.618 0.000 1.010 95 R CB 1.253 31.325 30.300 -0.380 0.000 1.141 95 R HN 0.709 nan 8.270 nan 0.000 0.494 96 R N 0.664 120.947 120.500 -0.361 0.000 2.951 96 R HA 0.266 4.604 4.340 -0.003 0.000 0.141 96 R C 0.204 176.376 176.300 -0.213 0.000 0.691 96 R CA 0.294 56.265 56.100 -0.214 0.000 1.548 96 R CB -0.446 29.801 30.300 -0.088 0.000 0.559 96 R HN 0.776 nan 8.270 nan 0.000 0.572 97 G N 0.052 108.773 108.800 -0.131 0.000 2.633 97 G HA2 0.360 4.318 3.960 -0.003 0.000 0.299 97 G HA3 0.360 4.318 3.960 -0.003 0.000 0.299 97 G C -3.048 171.814 174.900 -0.064 0.000 1.501 97 G CA -0.966 44.037 45.100 -0.161 0.000 0.887 97 G HN 0.107 nan 8.290 nan 0.000 0.561 98 P HA 0.193 nan 4.420 nan 0.000 0.265 98 P C 0.911 178.273 177.300 0.104 0.000 1.193 98 P CA 0.147 63.280 63.100 0.056 0.000 0.765 98 P CB 0.686 32.459 31.700 0.122 0.000 0.823 99 T N 3.165 117.759 114.554 0.066 0.000 3.699 99 T HA 0.026 4.374 4.350 -0.003 0.000 0.257 99 T C 0.691 175.435 174.700 0.074 0.000 1.155 99 T CA 0.618 62.756 62.100 0.063 0.000 0.987 99 T CB -0.802 68.088 68.868 0.037 0.000 1.028 99 T HN 0.225 nan 8.240 nan 0.000 0.583 100 M N 2.704 122.296 119.600 -0.013 0.000 2.497 100 M HA 0.138 4.617 4.480 -0.003 0.000 0.336 100 M C 1.045 177.370 176.300 0.042 0.000 1.378 100 M CA -0.370 54.849 55.300 -0.136 0.000 1.375 100 M CB 0.574 32.946 32.600 -0.381 0.000 1.337 100 M HN 0.195 nan 8.290 nan 0.000 0.461 101 D N 1.922 122.344 120.400 0.036 0.000 2.219 101 D HA -0.038 4.601 4.640 -0.003 0.000 0.205 101 D C 0.281 176.674 176.300 0.156 0.000 0.970 101 D CA 0.864 54.926 54.000 0.105 0.000 0.851 101 D CB 0.292 41.123 40.800 0.053 0.000 0.943 101 D HN 0.309 nan 8.370 nan 0.000 0.488 102 V N -0.507 119.469 119.914 0.103 0.000 2.760 102 V HA 0.472 4.590 4.120 -0.003 0.000 0.309 102 V C -1.231 174.947 176.094 0.140 0.000 1.077 102 V CA -1.092 61.301 62.300 0.156 0.000 0.910 102 V CB 1.836 33.657 31.823 -0.004 0.000 1.008 102 V HN 0.049 nan 8.190 nan 0.000 0.424 103 W N 1.152 122.440 121.300 -0.021 0.000 2.799 103 W HA 0.788 5.445 4.660 -0.005 0.000 0.349 103 W C 0.730 177.279 176.519 0.050 0.000 1.100 103 W CA -0.561 56.780 57.345 -0.007 0.000 1.174 103 W CB 1.402 30.820 29.460 -0.071 0.000 1.427 103 W HN 0.840 nan 8.180 nan 0.000 0.547 104 G N 0.375 109.372 108.800 0.328 0.000 2.631 104 G HA2 0.269 4.227 3.960 -0.003 0.000 0.271 104 G HA3 0.269 4.227 3.960 -0.003 0.000 0.271 104 G C 0.290 175.408 174.900 0.364 0.000 1.302 104 G CA -0.195 45.072 45.100 0.277 0.000 1.002 104 G HN 0.607 nan 8.290 nan 0.000 0.519 105 Q N -1.502 118.481 119.800 0.306 0.000 2.339 105 Q HA 0.436 4.774 4.340 -0.003 0.000 0.205 105 Q C 0.987 177.248 176.000 0.435 0.000 0.925 105 Q CA 0.375 56.357 55.803 0.299 0.000 0.898 105 Q CB 0.374 29.223 28.738 0.185 0.000 1.013 105 Q HN 1.369 nan 8.270 nan 0.000 0.504 106 G N 1.161 110.176 108.800 0.358 0.000 2.770 106 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.686 106 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.686 106 G C -1.445 173.460 174.900 0.008 0.000 1.180 106 G CA -0.440 44.685 45.100 0.041 0.000 0.767 106 G HN 0.333 nan 8.290 nan 0.000 0.646 107 I N 2.180 122.724 120.570 -0.044 0.000 2.500 107 I HA 0.632 4.800 4.170 -0.003 0.000 0.286 107 I C 0.361 176.490 176.117 0.020 0.000 1.063 107 I CA -0.224 61.090 61.300 0.024 0.000 1.062 107 I CB 1.865 39.906 38.000 0.067 0.000 1.223 107 I HN 0.963 nan 8.210 nan 0.000 0.435 108 T N 6.594 121.160 114.554 0.019 0.000 2.779 108 T HA 0.460 4.808 4.350 -0.003 0.000 0.296 108 T C -0.404 174.350 174.700 0.091 0.000 0.938 108 T CA -0.186 61.945 62.100 0.053 0.000 1.119 108 T CB 0.420 69.311 68.868 0.037 0.000 0.891 108 T HN 0.343 nan 8.240 nan 0.000 0.526 109 V N 5.062 125.074 119.914 0.163 0.000 2.612 109 V HA 0.610 4.728 4.120 -0.003 0.000 0.301 109 V C 0.490 176.673 176.094 0.148 0.000 1.046 109 V CA -0.700 61.671 62.300 0.118 0.000 0.946 109 V CB 2.065 33.913 31.823 0.042 0.000 1.003 109 V HN 1.079 nan 8.190 nan 0.000 0.459 110 T N 4.788 119.417 114.554 0.125 0.000 2.928 110 T HA 0.588 4.937 4.350 -0.003 0.000 0.296 110 T C -0.719 174.065 174.700 0.140 0.000 1.000 110 T CA -0.281 61.910 62.100 0.152 0.000 0.989 110 T CB 1.332 70.322 68.868 0.204 0.000 1.005 110 T HN 0.267 nan 8.240 nan 0.000 0.442 111 I N 2.602 123.234 120.570 0.104 0.000 2.365 111 I HA 0.618 4.786 4.170 -0.003 0.000 0.291 111 I C 0.453 176.591 176.117 0.035 0.000 1.004 111 I CA 0.153 61.490 61.300 0.062 0.000 1.311 111 I CB 1.537 39.555 38.000 0.031 0.000 1.401 111 I HN 0.615 nan 8.210 nan 0.000 0.491 112 S N 3.362 119.061 115.700 -0.001 0.000 2.288 112 S HA 0.144 4.612 4.470 -0.003 0.000 0.258 112 S C -0.516 173.963 174.600 -0.202 0.000 0.919 112 S CA -0.724 57.395 58.200 -0.135 0.000 1.010 112 S CB 0.166 63.237 63.200 -0.216 0.000 1.231 112 S HN 0.687 nan 8.310 nan 0.000 0.403 113 S N 3.314 118.914 115.700 -0.167 0.000 2.962 113 S HA 0.518 4.986 4.470 -0.003 0.000 0.320 113 S C -0.004 174.455 174.600 -0.235 0.000 1.186 113 S CA -0.079 58.032 58.200 -0.148 0.000 1.180 113 S CB -0.308 62.830 63.200 -0.104 0.000 1.491 113 S HN 0.626 nan 8.310 nan 0.000 0.556 114 T N 2.372 116.730 114.554 -0.326 0.000 3.193 114 T HA 0.356 4.704 4.350 -0.003 0.000 0.332 114 T C -0.478 174.030 174.700 -0.319 0.000 1.208 114 T CA -0.766 61.069 62.100 -0.441 0.000 1.080 114 T CB 1.784 70.132 68.868 -0.867 0.000 1.180 114 T HN 0.510 nan 8.240 nan 0.000 0.469 115 S N 1.668 117.292 115.700 -0.126 0.000 2.632 115 S HA 0.512 4.980 4.470 -0.003 0.000 0.271 115 S C 0.638 175.342 174.600 0.174 0.000 1.260 115 S CA -0.844 57.379 58.200 0.038 0.000 1.010 115 S CB 0.712 63.931 63.200 0.032 0.000 0.965 115 S HN 0.750 nan 8.310 nan 0.000 0.534 116 T N 2.334 117.044 114.554 0.260 0.000 2.898 116 T HA 0.144 4.492 4.350 -0.003 0.000 0.331 116 T C 0.113 174.973 174.700 0.266 0.000 1.085 116 T CA 0.578 62.869 62.100 0.319 0.000 1.129 116 T CB -0.172 68.807 68.868 0.186 0.000 1.054 116 T HN 0.648 nan 8.240 nan 0.000 0.540 117 K N 0.851 121.458 120.400 0.346 0.000 2.582 117 K HA 0.467 4.785 4.320 -0.003 0.000 0.259 117 K C -0.178 176.618 176.600 0.328 0.000 0.973 117 K CA -0.359 56.086 56.287 0.264 0.000 0.880 117 K CB 0.681 33.298 32.500 0.196 0.000 1.310 117 K HN 0.694 nan 8.250 nan 0.000 0.443 118 G N 3.805 112.759 108.800 0.257 0.000 2.664 118 G HA2 0.380 4.338 3.960 -0.003 0.000 0.242 118 G HA3 0.380 4.338 3.960 -0.003 0.000 0.242 118 G C -2.305 172.685 174.900 0.149 0.000 1.225 118 G CA -0.908 44.345 45.100 0.255 0.000 0.849 118 G HN 0.560 nan 8.290 nan 0.000 0.581 119 P HA 0.345 nan 4.420 nan 0.000 0.285 119 P C -0.768 176.486 177.300 -0.077 0.000 1.269 119 P CA -0.553 62.555 63.100 0.013 0.000 0.844 119 P CB 1.979 33.614 31.700 -0.108 0.000 1.094 120 S N 0.333 115.944 115.700 -0.148 0.000 2.451 120 S HA 0.398 4.866 4.470 -0.003 0.000 0.301 120 S C -0.195 174.035 174.600 -0.617 0.000 1.116 120 S CA -0.568 57.397 58.200 -0.393 0.000 1.093 120 S CB 0.683 63.635 63.200 -0.414 0.000 1.017 120 S HN 0.179 nan 8.310 nan 0.000 0.482 121 V N 5.061 124.602 119.914 -0.622 0.000 2.347 121 V HA 0.511 4.629 4.120 -0.003 0.000 0.280 121 V C -0.965 174.812 176.094 -0.529 0.000 1.021 121 V CA -0.519 61.502 62.300 -0.465 0.000 0.847 121 V CB 0.159 31.831 31.823 -0.252 0.000 0.990 121 V HN 0.693 nan 8.190 nan 0.000 0.444 122 F N 6.166 126.133 119.950 0.028 0.000 2.507 122 F HA 0.670 5.195 4.527 -0.003 0.000 0.327 122 F C -2.040 173.791 175.800 0.050 0.000 1.068 122 F CA -2.907 55.114 58.000 0.036 0.000 0.965 122 F CB 1.715 40.738 39.000 0.038 0.000 1.192 122 F HN 0.274 nan 8.300 nan 0.000 0.476 123 P HA 0.300 nan 4.420 nan 0.000 0.282 123 P C -1.025 176.378 177.300 0.173 0.000 1.249 123 P CA -0.192 63.022 63.100 0.191 0.000 0.806 123 P CB 1.614 33.410 31.700 0.160 0.000 0.984 124 L N 2.048 123.370 121.223 0.165 0.000 2.433 124 L HA 0.584 4.922 4.340 -0.003 0.000 0.256 124 L C 0.161 177.091 176.870 0.100 0.000 1.063 124 L CA -0.438 54.475 54.840 0.123 0.000 0.922 124 L CB 1.029 43.168 42.059 0.132 0.000 1.238 124 L HN 0.420 nan 8.230 nan 0.000 0.466 125 A N 2.600 125.467 122.820 0.078 0.000 2.384 125 A HA 0.961 5.279 4.320 -0.003 0.000 0.312 125 A C -2.294 175.308 177.584 0.030 0.000 1.113 125 A CA -1.387 50.684 52.037 0.056 0.000 0.779 125 A CB 0.714 19.762 19.000 0.080 0.000 1.307 125 A HN 0.427 nan 8.150 nan 0.000 0.436 135 T N 0.101 114.642 114.554 -0.021 0.000 2.885 135 T HA 0.918 5.266 4.350 -0.003 0.000 0.285 135 T C -0.145 174.530 174.700 -0.042 0.000 1.019 135 T CA 0.402 62.481 62.100 -0.034 0.000 1.010 135 T CB 1.523 70.374 68.868 -0.027 0.000 1.022 135 T HN 1.847 nan 8.240 nan 0.000 0.466 136 A N 1.896 124.675 122.820 -0.070 0.000 2.594 136 A HA 0.880 5.198 4.320 -0.003 0.000 0.295 136 A C -1.120 176.390 177.584 -0.124 0.000 1.071 136 A CA -0.545 51.445 52.037 -0.079 0.000 0.685 136 A CB 1.357 20.313 19.000 -0.073 0.000 1.285 136 A HN 1.235 nan 8.150 nan 0.000 0.405 137 A N 0.755 123.512 122.820 -0.105 0.000 2.365 137 A HA 0.894 5.212 4.320 -0.003 0.000 0.318 137 A C -0.732 176.777 177.584 -0.125 0.000 1.091 137 A CA -0.426 51.535 52.037 -0.126 0.000 0.763 137 A CB 0.689 19.654 19.000 -0.059 0.000 1.248 137 A HN 2.076 nan 8.150 nan 0.000 0.442 138 L N -0.598 120.514 121.223 -0.184 0.000 2.491 138 L HA 1.088 5.426 4.340 -0.003 0.000 0.254 138 L C 0.077 176.903 176.870 -0.074 0.000 1.048 138 L CA -0.159 54.616 54.840 -0.108 0.000 0.855 138 L CB 1.461 43.433 42.059 -0.145 0.000 1.466 138 L HN 1.380 nan 8.230 nan 0.000 0.409 139 G N -1.408 107.489 108.800 0.160 0.000 2.428 139 G HA2 0.546 4.504 3.960 -0.003 0.000 0.304 139 G HA3 0.546 4.504 3.960 -0.003 0.000 0.304 139 G C -2.089 173.089 174.900 0.463 0.000 1.303 139 G CA -0.368 44.974 45.100 0.403 0.000 0.825 139 G HN 0.801 nan 8.290 nan 0.000 0.484 140 c N -0.499 118.347 118.600 0.409 0.000 2.547 140 c HA 0.701 5.269 4.570 -0.003 0.000 0.313 140 c C -0.518 173.673 174.090 0.168 0.000 1.191 140 c CA -0.542 55.910 56.329 0.205 0.000 1.474 140 c CB 0.827 43.351 42.510 0.023 0.000 2.081 140 c HN 0.802 nan 8.230 nan 0.000 0.476 141 L N 4.656 125.972 121.223 0.155 0.000 2.264 141 L HA 0.605 4.943 4.340 -0.003 0.000 0.287 141 L C -0.527 176.404 176.870 0.103 0.000 1.039 141 L CA 0.215 55.154 54.840 0.165 0.000 0.829 141 L CB 0.812 43.013 42.059 0.236 0.000 1.211 141 L HN 0.523 nan 8.230 nan 0.000 0.427 142 V N 5.562 125.518 119.914 0.069 0.000 2.339 142 V HA 0.347 4.466 4.120 -0.003 0.000 0.261 142 V C 0.364 176.544 176.094 0.144 0.000 1.058 142 V CA -0.506 61.793 62.300 -0.002 0.000 0.897 142 V CB 0.454 32.215 31.823 -0.105 0.000 1.052 142 V HN 0.737 nan 8.190 nan 0.000 0.480 143 K N 3.040 123.510 120.400 0.117 0.000 2.123 143 K HA 0.340 4.658 4.320 -0.003 0.000 0.248 143 K C -0.220 176.508 176.600 0.213 0.000 0.969 143 K CA -0.634 55.779 56.287 0.210 0.000 0.882 143 K CB 0.867 33.530 32.500 0.273 0.000 1.080 143 K HN 0.703 nan 8.250 nan 0.000 0.441 144 D N 2.519 123.026 120.400 0.178 0.000 2.980 144 D HA -0.247 4.391 4.640 -0.003 0.000 0.218 144 D C -1.011 175.385 176.300 0.160 0.000 1.225 144 D CA 1.264 55.330 54.000 0.111 0.000 0.804 144 D CB -1.206 39.652 40.800 0.096 0.000 0.906 144 D HN 0.457 nan 8.370 nan 0.000 0.396 145 Y N -1.063 119.272 120.300 0.057 0.000 2.602 145 Y HA 0.817 5.365 4.550 -0.003 0.000 0.342 145 Y C -0.916 175.106 175.900 0.204 0.000 1.029 145 Y CA -1.858 56.221 58.100 -0.035 0.000 1.080 145 Y CB 1.652 39.857 38.460 -0.425 0.000 1.284 145 Y HN 0.008 nan 8.280 nan 0.000 0.485 146 F N 2.454 122.504 119.950 0.166 0.000 2.704 146 F HA 0.570 5.095 4.527 -0.003 0.000 0.312 146 F C -3.103 172.942 175.800 0.409 0.000 1.108 146 F CA -1.696 56.461 58.000 0.261 0.000 1.005 146 F CB 1.980 41.045 39.000 0.109 0.000 1.277 146 F HN 0.474 nan 8.300 nan 0.000 0.445 147 P HA 0.258 nan 4.420 nan 0.000 0.321 147 P C -0.937 176.291 177.300 -0.119 0.000 1.304 147 P CA -0.194 62.312 63.100 -0.990 0.000 0.759 147 P CB 1.128 32.127 31.700 -1.168 0.000 1.385 148 E N 0.133 120.163 120.200 -0.284 0.000 2.392 148 E HA 0.229 4.577 4.350 -0.003 0.000 0.256 148 E C -1.801 174.794 176.600 -0.008 0.000 1.145 148 E CA -0.878 55.439 56.400 -0.139 0.000 0.929 148 E CB -0.217 29.267 29.700 -0.360 0.000 0.998 148 E HN 0.446 nan 8.360 nan 0.000 0.442 149 P HA 0.372 nan 4.420 nan 0.000 0.292 149 P C -1.162 176.206 177.300 0.114 0.000 1.311 149 P CA -0.635 62.497 63.100 0.053 0.000 0.995 149 P CB 2.037 33.725 31.700 -0.020 0.000 1.387 150 V N 0.029 119.899 119.914 -0.073 0.000 3.019 150 V HA 0.698 4.816 4.120 -0.003 0.000 0.317 150 V C -0.354 175.663 176.094 -0.128 0.000 1.094 150 V CA -0.383 61.817 62.300 -0.167 0.000 1.000 150 V CB 2.234 33.716 31.823 -0.568 0.000 1.060 150 V HN 0.933 nan 8.190 nan 0.000 0.443 151 T N 1.319 115.807 114.554 -0.111 0.000 2.893 151 T HA 0.833 5.182 4.350 -0.003 0.000 0.291 151 T C -1.172 173.466 174.700 -0.103 0.000 1.028 151 T CA -0.671 61.380 62.100 -0.083 0.000 0.995 151 T CB 1.652 70.485 68.868 -0.059 0.000 1.051 151 T HN 0.557 nan 8.240 nan 0.000 0.470 152 V N 2.231 122.097 119.914 -0.080 0.000 2.686 152 V HA 0.798 4.916 4.120 -0.003 0.000 0.306 152 V C -0.108 175.935 176.094 -0.084 0.000 1.065 152 V CA -0.780 61.449 62.300 -0.119 0.000 0.894 152 V CB 1.637 33.401 31.823 -0.099 0.000 1.004 152 V HN 1.331 nan 8.190 nan 0.000 0.424 153 S N 2.297 117.903 115.700 -0.157 0.000 2.704 153 S HA 0.859 5.327 4.470 -0.003 0.000 0.296 153 S C -1.805 172.676 174.600 -0.198 0.000 1.138 153 S CA -0.817 57.350 58.200 -0.055 0.000 0.875 153 S CB 2.072 65.261 63.200 -0.018 0.000 1.151 153 S HN 0.537 nan 8.310 nan 0.000 0.500 154 W N 0.737 122.048 121.300 0.018 0.000 2.656 154 W HA 0.550 5.208 4.660 -0.003 0.000 0.327 154 W C -0.249 176.292 176.519 0.036 0.000 1.041 154 W CA -0.156 57.213 57.345 0.040 0.000 1.229 154 W CB 0.987 30.483 29.460 0.060 0.000 1.397 154 W HN 0.862 nan 8.180 nan 0.000 0.479 155 N N 1.667 120.500 118.700 0.223 0.000 2.735 155 N HA -0.241 4.497 4.740 -0.003 0.000 0.248 155 N C 0.180 175.731 175.510 0.069 0.000 1.083 155 N CA 1.643 54.773 53.050 0.132 0.000 0.703 155 N CB -1.762 36.815 38.487 0.150 0.000 1.005 155 N HN 0.515 nan 8.380 nan 0.000 0.550 156 S N -3.471 112.247 115.700 0.030 0.000 3.587 156 S HA -0.131 4.337 4.470 -0.003 0.000 0.337 156 S C 1.472 176.088 174.600 0.025 0.000 1.119 156 S CA 1.651 59.856 58.200 0.008 0.000 0.976 156 S CB -1.650 61.550 63.200 0.001 0.000 0.922 156 S HN 1.754 nan 8.310 nan 0.000 0.503 157 G N 0.044 108.876 108.800 0.054 0.000 2.258 157 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.233 157 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.233 157 G C 0.905 175.843 174.900 0.063 0.000 1.006 157 G CA 0.810 45.944 45.100 0.057 0.000 0.620 157 G HN 1.824 nan 8.290 nan 0.000 0.511 158 A N -0.365 122.491 122.820 0.061 0.000 2.225 158 A HA 0.505 4.823 4.320 -0.003 0.000 0.215 158 A C 1.150 178.773 177.584 0.065 0.000 1.164 158 A CA 1.543 53.611 52.037 0.051 0.000 0.710 158 A CB 0.006 19.028 19.000 0.038 0.000 0.780 158 A HN 1.215 nan 8.150 nan 0.000 0.473 159 L N 0.419 121.704 121.223 0.104 0.000 2.427 159 L HA 0.311 4.649 4.340 -0.003 0.000 0.264 159 L C 0.808 177.737 176.870 0.099 0.000 0.989 159 L CA 0.337 55.239 54.840 0.103 0.000 0.865 159 L CB 1.720 43.870 42.059 0.152 0.000 1.209 159 L HN 0.302 nan 8.230 nan 0.000 0.430 160 T N -1.445 113.137 114.554 0.046 0.000 3.010 160 T HA 0.131 4.479 4.350 -0.003 0.000 0.257 160 T C 0.600 175.284 174.700 -0.026 0.000 1.020 160 T CA 0.321 62.439 62.100 0.029 0.000 0.938 160 T CB 0.200 69.083 68.868 0.026 0.000 1.049 160 T HN 0.519 nan 8.240 nan 0.000 0.522 161 S N -0.458 115.213 115.700 -0.049 0.000 2.475 161 S HA 0.657 5.125 4.470 -0.003 0.000 0.298 161 S C 1.188 175.694 174.600 -0.156 0.000 1.119 161 S CA 0.135 58.282 58.200 -0.089 0.000 1.085 161 S CB 1.100 64.266 63.200 -0.057 0.000 1.028 161 S HN 1.208 nan 8.310 nan 0.000 0.489 162 G N 1.455 110.117 108.800 -0.231 0.000 2.254 162 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.225 162 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.225 162 G C 0.169 174.757 174.900 -0.521 0.000 1.003 162 G CA -0.135 44.773 45.100 -0.319 0.000 0.622 162 G HN 1.647 nan 8.290 nan 0.000 0.507 163 V N -0.620 119.035 119.914 -0.431 0.000 3.484 163 V HA 0.537 4.655 4.120 -0.003 0.000 0.304 163 V C 0.473 176.254 176.094 -0.522 0.000 1.116 163 V CA 0.462 62.531 62.300 -0.385 0.000 1.187 163 V CB 0.703 32.451 31.823 -0.126 0.000 1.062 163 V HN 0.553 nan 8.190 nan 0.000 0.489 164 H N -1.097 117.948 119.070 -0.042 0.000 3.155 164 H HA 0.393 4.947 4.556 -0.003 0.000 0.328 164 H C -1.052 174.256 175.328 -0.033 0.000 1.059 164 H CA -0.532 55.423 56.048 -0.154 0.000 1.378 164 H CB 1.722 31.334 29.762 -0.249 0.000 1.998 164 H HN 0.689 nan 8.280 nan 0.000 0.480 165 T N 4.244 118.817 114.554 0.031 0.000 3.327 165 T HA 0.205 4.554 4.350 -0.003 0.000 0.373 165 T C -0.179 174.560 174.700 0.064 0.000 1.589 165 T CA -0.627 61.552 62.100 0.132 0.000 1.497 165 T CB -0.464 68.474 68.868 0.116 0.000 1.032 165 T HN 0.207 nan 8.240 nan 0.000 0.640 166 F N 2.416 122.430 119.950 0.107 0.000 2.657 166 F HA 0.187 4.712 4.527 -0.003 0.000 0.347 166 F C -1.624 174.217 175.800 0.069 0.000 1.180 166 F CA -1.452 56.591 58.000 0.072 0.000 1.383 166 F CB -0.367 38.672 39.000 0.066 0.000 1.077 166 F HN 0.229 nan 8.300 nan 0.000 0.622 167 P HA 0.224 nan 4.420 nan 0.000 0.271 167 P C -0.876 176.536 177.300 0.187 0.000 1.226 167 P CA -0.165 63.032 63.100 0.161 0.000 0.765 167 P CB 0.636 32.414 31.700 0.130 0.000 0.835 168 A N 3.465 126.383 122.820 0.163 0.000 2.448 168 A HA 0.405 4.723 4.320 -0.003 0.000 0.239 168 A C 0.252 177.969 177.584 0.220 0.000 1.080 168 A CA -0.120 52.041 52.037 0.206 0.000 0.779 168 A CB -0.080 19.041 19.000 0.202 0.000 1.026 168 A HN 0.475 nan 8.150 nan 0.000 0.499 169 V N 0.103 120.158 119.914 0.235 0.000 2.581 169 V HA 0.685 4.803 4.120 -0.003 0.000 0.303 169 V C -0.365 175.849 176.094 0.200 0.000 1.041 169 V CA -1.036 61.379 62.300 0.192 0.000 0.907 169 V CB 1.354 33.242 31.823 0.108 0.000 0.994 169 V HN 0.862 nan 8.190 nan 0.000 0.442 170 L N 4.546 125.829 121.223 0.101 0.000 2.261 170 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 170 L C 0.473 177.272 176.870 -0.119 0.000 1.059 170 L CA 0.463 55.193 54.840 -0.182 0.000 0.816 170 L CB 0.551 42.477 42.059 -0.221 0.000 1.191 170 L HN 0.916 nan 8.230 nan 0.000 0.431 171 Q N 1.948 121.667 119.800 -0.136 0.000 2.500 171 Q HA 0.153 4.491 4.340 -0.003 0.000 0.215 171 Q C 1.333 177.275 176.000 -0.096 0.000 1.062 171 Q CA 0.374 56.128 55.803 -0.082 0.000 0.996 171 Q CB 0.394 29.094 28.738 -0.063 0.000 1.239 171 Q HN 0.804 nan 8.270 nan 0.000 0.578 172 S N -0.552 115.109 115.700 -0.066 0.000 2.419 172 S HA -0.173 4.295 4.470 -0.003 0.000 0.233 172 S C 1.834 176.384 174.600 -0.083 0.000 1.016 172 S CA 1.239 59.400 58.200 -0.064 0.000 0.974 172 S CB -0.413 62.761 63.200 -0.044 0.000 0.786 172 S HN 0.667 nan 8.310 nan 0.000 0.492 173 S N 0.644 116.290 115.700 -0.089 0.000 2.555 173 S HA 0.336 4.804 4.470 -0.003 0.000 0.230 173 S C 1.724 176.230 174.600 -0.157 0.000 0.978 173 S CA 0.732 58.871 58.200 -0.102 0.000 0.934 173 S CB -0.887 62.265 63.200 -0.080 0.000 0.766 173 S HN 1.532 nan 8.310 nan 0.000 0.533 174 G N 0.326 109.010 108.800 -0.192 0.000 2.176 174 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.253 174 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.253 174 G C -0.047 174.632 174.900 -0.369 0.000 0.979 174 G CA 0.317 45.248 45.100 -0.281 0.000 0.641 174 G HN 0.536 nan 8.290 nan 0.000 0.530 175 L N -0.479 120.578 121.223 -0.276 0.000 2.387 175 L HA 0.723 5.061 4.340 -0.003 0.000 0.266 175 L C 0.609 177.285 176.870 -0.323 0.000 1.059 175 L CA -1.447 53.258 54.840 -0.225 0.000 0.801 175 L CB 0.761 42.756 42.059 -0.107 0.000 1.223 175 L HN 0.060 nan 8.230 nan 0.000 0.456 176 Y N -0.181 119.941 120.300 -0.296 0.000 2.432 176 Y HA 0.483 5.031 4.550 -0.003 0.000 0.322 176 Y C 0.324 176.003 175.900 -0.368 0.000 1.246 176 Y CA -0.322 57.481 58.100 -0.496 0.000 1.268 176 Y CB 1.922 39.704 38.460 -1.131 0.000 1.276 176 Y HN 0.392 nan 8.280 nan 0.000 0.499 177 S N 2.423 118.193 115.700 0.117 0.000 2.626 177 S HA 0.646 5.114 4.470 -0.003 0.000 0.275 177 S C -2.074 172.688 174.600 0.270 0.000 1.175 177 S CA -0.657 57.685 58.200 0.236 0.000 0.982 177 S CB 0.050 63.335 63.200 0.143 0.000 1.093 177 S HN 0.600 nan 8.310 nan 0.000 0.472 178 L N 2.543 123.956 121.223 0.316 0.000 2.393 178 L HA 1.025 5.363 4.340 -0.003 0.000 0.260 178 L C -0.511 176.475 176.870 0.192 0.000 1.002 178 L CA -0.515 54.468 54.840 0.240 0.000 0.818 178 L CB 1.764 43.974 42.059 0.251 0.000 1.369 178 L HN 0.539 nan 8.230 nan 0.000 0.412 179 S N 0.389 116.209 115.700 0.199 0.000 2.568 179 S HA 0.852 5.320 4.470 -0.003 0.000 0.302 179 S C -0.374 174.433 174.600 0.345 0.000 1.082 179 S CA -0.526 57.798 58.200 0.207 0.000 1.009 179 S CB 1.520 64.778 63.200 0.096 0.000 1.069 179 S HN 0.982 nan 8.310 nan 0.000 0.500 180 S N 1.308 117.219 115.700 0.352 0.000 2.756 180 S HA 0.585 5.053 4.470 -0.003 0.000 0.303 180 S C -0.671 174.250 174.600 0.536 0.000 1.135 180 S CA -0.611 57.864 58.200 0.457 0.000 1.066 180 S CB 0.201 63.643 63.200 0.402 0.000 1.008 180 S HN 1.334 nan 8.310 nan 0.000 0.482 181 V N 2.911 123.074 119.914 0.416 0.000 2.667 181 V HA 0.959 5.077 4.120 -0.003 0.000 0.308 181 V C -0.312 175.704 176.094 -0.130 0.000 1.048 181 V CA -0.713 61.695 62.300 0.179 0.000 0.928 181 V CB 1.499 33.469 31.823 0.246 0.000 1.004 181 V HN 0.597 nan 8.190 nan 0.000 0.444 182 V N 2.954 122.576 119.914 -0.486 0.000 2.656 182 V HA 0.656 4.774 4.120 -0.003 0.000 0.307 182 V C -0.146 175.663 176.094 -0.475 0.000 1.051 182 V CA 0.116 62.033 62.300 -0.639 0.000 0.893 182 V CB 2.257 33.407 31.823 -1.121 0.000 0.999 182 V HN 1.205 nan 8.190 nan 0.000 0.426 183 T N 6.297 120.638 114.554 -0.355 0.000 2.781 183 T HA 0.579 4.927 4.350 -0.003 0.000 0.305 183 T C -0.407 174.150 174.700 -0.239 0.000 1.001 183 T CA 0.005 61.954 62.100 -0.253 0.000 0.950 183 T CB 0.369 69.150 68.868 -0.146 0.000 0.955 183 T HN 1.105 nan 8.240 nan 0.000 0.471 184 V N 3.843 123.597 119.914 -0.266 0.000 3.193 184 V HA 0.930 5.049 4.120 -0.003 0.000 0.320 184 V C -2.780 173.247 176.094 -0.113 0.000 1.112 184 V CA -2.716 59.473 62.300 -0.184 0.000 1.026 184 V CB 1.950 33.628 31.823 -0.242 0.000 1.128 184 V HN 0.605 nan 8.190 nan 0.000 0.452 185 P HA 0.375 nan 4.420 nan 0.000 0.304 185 P C 0.425 177.722 177.300 -0.006 0.000 1.366 185 P CA -0.149 62.934 63.100 -0.027 0.000 0.859 185 P CB 1.764 33.456 31.700 -0.014 0.000 0.961 186 S N 3.681 119.374 115.700 -0.011 0.000 2.008 186 S HA -0.378 4.090 4.470 -0.003 0.000 0.512 186 S C 1.862 176.482 174.600 0.032 0.000 0.934 186 S CA 2.684 60.888 58.200 0.006 0.000 3.172 186 S CB -2.125 61.077 63.200 0.004 0.000 2.229 186 S HN 0.770 nan 8.310 nan 0.000 0.534 187 S N 2.554 118.269 115.700 0.026 0.000 2.456 187 S HA -0.405 4.063 4.470 -0.003 0.000 0.359 187 S C 1.911 176.540 174.600 0.049 0.000 1.227 187 S CA 3.069 61.287 58.200 0.031 0.000 1.598 187 S CB -2.185 61.029 63.200 0.023 0.000 1.444 187 S HN 1.414 nan 8.310 nan 0.000 0.483 188 S N 3.038 118.777 115.700 0.066 0.000 2.423 188 S HA -0.097 4.371 4.470 -0.003 0.000 0.238 188 S C 1.731 176.414 174.600 0.138 0.000 1.028 188 S CA 1.521 59.776 58.200 0.092 0.000 1.000 188 S CB -1.091 62.192 63.200 0.139 0.000 0.797 188 S HN 0.562 nan 8.310 nan 0.000 0.487 189 L N 0.863 122.178 121.223 0.153 0.000 2.137 189 L HA -0.125 4.213 4.340 -0.003 0.000 0.213 189 L C 2.678 179.621 176.870 0.123 0.000 1.085 189 L CA 1.460 56.405 54.840 0.175 0.000 0.760 189 L CB -0.860 41.256 42.059 0.094 0.000 0.893 189 L HN 0.628 nan 8.230 nan 0.000 0.434 190 G N -2.373 106.471 108.800 0.073 0.000 3.020 190 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.217 190 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.217 190 G C 1.405 176.320 174.900 0.026 0.000 1.144 190 G CA 0.741 45.869 45.100 0.047 0.000 0.760 190 G HN 0.418 nan 8.290 nan 0.000 0.548 191 T N -3.086 111.480 114.554 0.019 0.000 2.999 191 T HA 0.244 4.592 4.350 -0.003 0.000 0.247 191 T C 0.959 175.631 174.700 -0.046 0.000 1.012 191 T CA 0.012 62.108 62.100 -0.007 0.000 1.048 191 T CB 0.333 69.201 68.868 -0.001 0.000 1.020 191 T HN 0.101 nan 8.240 nan 0.000 0.478 192 Q N 2.656 122.413 119.800 -0.071 0.000 2.221 192 Q HA 0.554 4.892 4.340 -0.003 0.000 0.242 192 Q C -0.357 175.414 176.000 -0.381 0.000 0.940 192 Q CA -0.172 55.491 55.803 -0.233 0.000 0.896 192 Q CB 1.500 30.079 28.738 -0.265 0.000 1.226 192 Q HN 0.459 nan 8.270 nan 0.000 0.463 193 T N 0.687 114.931 114.554 -0.517 0.000 2.863 193 T HA 0.645 4.993 4.350 -0.003 0.000 0.285 193 T C -1.436 172.914 174.700 -0.584 0.000 1.009 193 T CA -0.471 61.394 62.100 -0.391 0.000 0.989 193 T CB 0.458 69.236 68.868 -0.150 0.000 1.004 193 T HN 0.412 nan 8.240 nan 0.000 0.455 194 Y N 1.821 122.201 120.300 0.134 0.000 2.338 194 Y HA 0.532 5.081 4.550 -0.003 0.000 0.328 194 Y C 0.357 176.462 175.900 0.342 0.000 0.965 194 Y CA -0.777 57.477 58.100 0.256 0.000 1.208 194 Y CB 2.095 40.684 38.460 0.214 0.000 1.132 194 Y HN 0.732 nan 8.280 nan 0.000 0.469 195 T N 2.632 117.435 114.554 0.415 0.000 2.841 195 T HA 0.393 4.742 4.350 -0.003 0.000 0.285 195 T C -0.529 174.065 174.700 -0.178 0.000 0.991 195 T CA -0.754 61.422 62.100 0.128 0.000 0.966 195 T CB 0.433 69.323 68.868 0.036 0.000 0.962 195 T HN 0.740 nan 8.240 nan 0.000 0.438 196 c N 2.929 121.126 118.600 -0.672 0.000 2.369 196 c HA 0.646 5.214 4.570 -0.003 0.000 0.358 196 c C 0.150 173.921 174.090 -0.531 0.000 1.274 196 c CA -1.205 54.440 56.329 -1.140 0.000 1.935 196 c CB -1.242 40.396 42.510 -1.454 0.000 2.431 196 c HN 0.881 nan 8.230 nan 0.000 0.545 197 N N 1.980 120.429 118.700 -0.418 0.000 2.457 197 N HA 0.527 5.265 4.740 -0.003 0.000 0.250 197 N C -0.893 174.479 175.510 -0.230 0.000 0.982 197 N CA -0.428 52.478 53.050 -0.240 0.000 0.941 197 N CB 1.567 39.961 38.487 -0.154 0.000 1.120 197 N HN 0.643 nan 8.380 nan 0.000 0.505 198 V N 2.447 122.241 119.914 -0.199 0.000 2.435 198 V HA 0.349 4.467 4.120 -0.003 0.000 0.290 198 V C -0.152 175.864 176.094 -0.129 0.000 1.030 198 V CA -0.733 61.459 62.300 -0.180 0.000 0.881 198 V CB 1.243 32.950 31.823 -0.194 0.000 0.983 198 V HN 0.769 nan 8.190 nan 0.000 0.445 199 N N 2.450 121.083 118.700 -0.113 0.000 2.549 199 N HA 0.277 5.016 4.740 -0.003 0.000 0.281 199 N C -0.917 174.571 175.510 -0.037 0.000 1.084 199 N CA -0.531 52.477 53.050 -0.071 0.000 0.862 199 N CB 0.805 39.252 38.487 -0.067 0.000 1.333 199 N HN 0.924 nan 8.380 nan 0.000 0.523 200 H N 4.982 123.970 119.070 -0.137 0.000 2.628 200 H HA 0.183 4.737 4.556 -0.003 0.000 0.250 200 H C 0.598 175.886 175.328 -0.067 0.000 1.442 200 H CA -0.437 55.533 56.048 -0.131 0.000 1.282 200 H CB 0.620 30.301 29.762 -0.135 0.000 1.487 200 H HN 0.577 nan 8.280 nan 0.000 0.544 201 K N 2.198 122.494 120.400 -0.174 0.000 2.089 201 K HA -0.142 4.176 4.320 -0.003 0.000 0.210 201 K C -1.003 175.428 176.600 -0.282 0.000 1.048 201 K CA 1.276 57.451 56.287 -0.187 0.000 0.926 201 K CB -1.016 31.416 32.500 -0.114 0.000 0.714 201 K HN 0.509 nan 8.250 nan 0.000 0.448 202 P HA -0.126 nan 4.420 nan 0.000 0.223 202 P C 0.999 178.106 177.300 -0.323 0.000 1.144 202 P CA 1.464 64.337 63.100 -0.378 0.000 0.783 202 P CB 0.085 31.554 31.700 -0.385 0.000 0.771 203 S N -3.479 111.977 115.700 -0.406 0.000 2.787 203 S HA 0.167 4.635 4.470 -0.003 0.000 0.255 203 S C 0.522 175.080 174.600 -0.071 0.000 1.051 203 S CA -0.093 58.027 58.200 -0.134 0.000 1.124 203 S CB -1.045 62.174 63.200 0.031 0.000 1.104 203 S HN 0.075 nan 8.310 nan 0.000 0.623 204 N N 0.282 118.918 118.700 -0.106 0.000 2.878 204 N HA -0.125 4.613 4.740 -0.003 0.000 0.247 204 N C -1.070 174.423 175.510 -0.029 0.000 1.021 204 N CA 1.004 54.019 53.050 -0.058 0.000 0.873 204 N CB -1.734 36.731 38.487 -0.036 0.000 1.128 204 N HN 0.452 nan 8.380 nan 0.000 0.571 205 T N 1.491 116.040 114.554 -0.008 0.000 2.762 205 T HA 0.340 4.689 4.350 -0.003 0.000 0.303 205 T C 0.135 174.833 174.700 -0.004 0.000 0.977 205 T CA -0.424 61.684 62.100 0.014 0.000 0.961 205 T CB 0.972 69.879 68.868 0.064 0.000 0.944 205 T HN 0.200 nan 8.240 nan 0.000 0.481 206 K N 1.107 121.490 120.400 -0.028 0.000 2.324 206 K HA 0.761 5.079 4.320 -0.003 0.000 0.253 206 K C -1.482 175.082 176.600 -0.060 0.000 0.932 206 K CA -0.984 55.274 56.287 -0.049 0.000 0.799 206 K CB 1.816 34.285 32.500 -0.051 0.000 1.154 206 K HN 0.234 nan 8.250 nan 0.000 0.425 207 V N 2.591 122.455 119.914 -0.084 0.000 2.447 207 V HA 0.186 4.304 4.120 -0.003 0.000 0.292 207 V C -1.189 174.836 176.094 -0.116 0.000 1.021 207 V CA -0.914 61.329 62.300 -0.096 0.000 0.850 207 V CB 1.495 33.251 31.823 -0.113 0.000 1.005 207 V HN 0.835 nan 8.190 nan 0.000 0.426 208 D N 4.392 124.735 120.400 -0.095 0.000 2.280 208 D HA 0.416 5.054 4.640 -0.003 0.000 0.243 208 D C -0.074 176.171 176.300 -0.091 0.000 1.129 208 D CA -0.184 53.754 54.000 -0.103 0.000 0.848 208 D CB 2.057 42.814 40.800 -0.072 0.000 1.107 208 D HN 0.601 nan 8.370 nan 0.000 0.471 209 K N 2.511 122.840 120.400 -0.118 0.000 2.640 209 K HA 0.214 4.532 4.320 -0.003 0.000 0.245 209 K C -0.313 176.259 176.600 -0.047 0.000 0.962 209 K CA -0.923 55.318 56.287 -0.077 0.000 0.896 209 K CB 1.424 33.867 32.500 -0.096 0.000 1.147 209 K HN 0.285 nan 8.250 nan 0.000 0.445 210 R N 2.139 122.648 120.500 0.015 0.000 2.726 210 R HA 0.444 4.782 4.340 -0.003 0.000 0.272 210 R C -1.153 175.233 176.300 0.143 0.000 1.097 210 R CA -0.485 55.668 56.100 0.088 0.000 1.198 210 R CB 0.893 31.240 30.300 0.080 0.000 1.114 210 R HN 0.335 nan 8.270 nan 0.000 0.550 211 V N 2.241 122.296 119.914 0.234 0.000 2.569 211 V HA 0.343 4.461 4.120 -0.003 0.000 0.301 211 V C -1.440 174.785 176.094 0.217 0.000 1.044 211 V CA -0.572 61.873 62.300 0.241 0.000 0.874 211 V CB 1.653 33.686 31.823 0.350 0.000 1.002 211 V HN 1.021 nan 8.190 nan 0.000 0.424 212 E N 4.130 124.422 120.200 0.152 0.000 2.401 212 E HA 0.659 5.007 4.350 -0.003 0.000 0.280 212 E C -2.874 173.779 176.600 0.088 0.000 1.039 212 E CA -1.623 54.853 56.400 0.128 0.000 0.814 212 E CB 0.280 30.058 29.700 0.130 0.000 1.275 212 E HN 0.417 nan 8.360 nan 0.000 0.448 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.131 63.100 0.051 0.000 0.800 213 P CB 0.000 31.727 31.700 0.045 0.000 0.726