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 3c79_1_C DATA FIRST_RESID -1 DATA SEQUENCE KLHSQANLMR LKSDLFNRSX XYPGPTKDDP LTVTLGFTLQ DIVKADSSTN DATA SEQUENCE EVDLVYYEQQ RWKLNSLMWD PNEYGNITDF RTSAADIWTP DITAYSSTRP DATA SEQUENCE VQVLSPQIAV VTHDGSVMFI PAQRLSFMcD PTGVDSEEGA TcAVKFGSWV DATA SEQUENCE YSGFEIDLKT DTDQVDLSSY YASSKYEILS ATQTRQVQHY SCCPEPYIDV DATA SEQUENCE NLVVKFRERR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.634 176.600 0.056 0.000 0.988 -1 K CA 0.000 56.316 56.287 0.049 0.000 0.838 -1 K CB 0.000 32.517 32.500 0.029 0.000 1.064 0 L N 2.345 123.602 121.223 0.055 0.000 2.201 0 L HA -0.053 4.294 4.340 0.012 0.000 0.212 0 L C 2.198 179.101 176.870 0.056 0.000 1.105 0 L CA 1.850 56.713 54.840 0.039 0.000 0.775 0 L CB -0.451 41.620 42.059 0.021 0.000 0.913 0 L HN 0.396 nan 8.230 nan 0.000 0.440 1 H N -0.575 118.490 119.070 -0.007 0.000 2.253 1 H HA -0.170 4.393 4.556 0.012 0.000 0.299 1 H C 2.473 177.798 175.328 -0.006 0.000 1.064 1 H CA 2.007 58.050 56.048 -0.008 0.000 1.264 1 H CB -0.460 29.299 29.762 -0.006 0.000 1.371 1 H HN 0.544 nan 8.280 nan 0.000 0.493 2 S N 0.328 116.166 115.700 0.229 0.000 2.381 2 S HA -0.298 4.179 4.470 0.012 0.000 0.230 2 S C 2.171 176.812 174.600 0.069 0.000 1.052 2 S CA 2.101 60.381 58.200 0.134 0.000 1.068 2 S CB -0.666 62.578 63.200 0.074 0.000 0.918 2 S HN 0.576 nan 8.310 nan 0.000 0.448 3 Q N 0.892 120.716 119.800 0.040 0.000 2.112 3 Q HA -0.106 4.241 4.340 0.012 0.000 0.206 3 Q C 2.621 178.606 176.000 -0.024 0.000 0.987 3 Q CA 1.826 57.630 55.803 0.000 0.000 0.858 3 Q CB -0.591 28.144 28.738 -0.004 0.000 0.905 3 Q HN 0.851 nan 8.270 nan 0.000 0.420 4 A N 0.676 123.482 122.820 -0.022 0.000 1.929 4 A HA -0.161 4.166 4.320 0.012 0.000 0.216 4 A C 1.706 179.262 177.584 -0.047 0.000 1.176 4 A CA 1.141 53.141 52.037 -0.061 0.000 0.628 4 A CB -0.341 18.587 19.000 -0.119 0.000 0.816 4 A HN 0.291 nan 8.150 nan 0.000 0.444 5 N N 0.070 118.778 118.700 0.012 0.000 2.043 5 N HA -0.165 4.582 4.740 0.012 0.000 0.193 5 N C 1.618 177.127 175.510 -0.002 0.000 1.037 5 N CA 1.623 54.716 53.050 0.072 0.000 0.851 5 N CB -0.606 37.974 38.487 0.156 0.000 1.027 5 N HN 0.403 nan 8.380 nan 0.000 0.422 6 L N 0.769 121.944 121.223 -0.081 0.000 2.046 6 L HA -0.057 4.290 4.340 0.012 0.000 0.208 6 L C 2.057 178.740 176.870 -0.312 0.000 1.077 6 L CA 1.413 56.107 54.840 -0.243 0.000 0.747 6 L CB -0.565 41.380 42.059 -0.189 0.000 0.896 6 L HN 0.050 nan 8.230 nan 0.000 0.432 7 M N -0.591 118.895 119.600 -0.190 0.000 2.073 7 M HA -0.257 4.230 4.480 0.012 0.000 0.258 7 M C 2.514 178.695 176.300 -0.198 0.000 1.070 7 M CA 1.728 56.921 55.300 -0.177 0.000 1.103 7 M CB -1.258 31.279 32.600 -0.105 0.000 1.321 7 M HN 0.290 nan 8.290 nan 0.000 0.405 8 R N -0.277 120.144 120.500 -0.131 0.000 2.115 8 R HA -0.150 4.197 4.340 0.012 0.000 0.230 8 R C 2.157 178.378 176.300 -0.130 0.000 1.111 8 R CA 1.087 57.146 56.100 -0.068 0.000 0.976 8 R CB -0.235 30.081 30.300 0.027 0.000 0.870 8 R HN 0.299 nan 8.270 nan 0.000 0.445 9 L N 0.898 121.920 121.223 -0.335 0.000 2.095 9 L HA -0.027 4.320 4.340 0.012 0.000 0.204 9 L C 1.760 178.115 176.870 -0.860 0.000 1.080 9 L CA 1.724 56.090 54.840 -0.791 0.000 0.759 9 L CB -0.172 41.074 42.059 -1.356 0.000 0.914 9 L HN -0.051 nan 8.230 nan 0.000 0.439 10 K N -0.714 119.149 120.400 -0.896 0.000 2.032 10 K HA -0.186 4.141 4.320 0.012 0.000 0.209 10 K C 2.375 178.548 176.600 -0.712 0.000 1.048 10 K CA 1.712 57.362 56.287 -1.062 0.000 0.927 10 K CB -0.454 31.573 32.500 -0.789 0.000 0.712 10 K HN 0.415 nan 8.250 nan 0.000 0.441 11 S N 0.925 116.393 115.700 -0.386 0.000 2.348 11 S HA -0.200 4.277 4.470 0.012 0.000 0.221 11 S C 1.469 175.979 174.600 -0.151 0.000 1.033 11 S CA 1.827 59.916 58.200 -0.185 0.000 1.010 11 S CB -0.380 62.751 63.200 -0.116 0.000 0.891 11 S HN 0.198 nan 8.310 nan 0.000 0.442 12 D N 1.488 121.789 120.400 -0.164 0.000 2.103 12 D HA -0.095 4.552 4.640 0.012 0.000 0.190 12 D C 2.070 178.313 176.300 -0.096 0.000 0.997 12 D CA 1.275 55.226 54.000 -0.082 0.000 0.833 12 D CB -0.748 40.048 40.800 -0.008 0.000 0.961 12 D HN 0.363 nan 8.370 nan 0.000 0.447 13 L N -0.195 120.886 121.223 -0.238 0.000 1.951 13 L HA -0.249 4.098 4.340 0.012 0.000 0.222 13 L C 2.580 179.466 176.870 0.027 0.000 1.078 13 L CA 1.389 56.120 54.840 -0.182 0.000 0.778 13 L CB -0.555 41.242 42.059 -0.437 0.000 0.893 13 L HN 0.021 nan 8.230 nan 0.000 0.436 14 F N -0.309 119.629 119.950 -0.020 0.000 2.074 14 F HA -0.091 4.443 4.527 0.011 0.000 0.293 14 F C 2.447 178.259 175.800 0.020 0.000 1.116 14 F CA 0.931 58.941 58.000 0.016 0.000 1.212 14 F CB -1.076 37.926 39.000 0.004 0.000 0.998 14 F HN 0.137 nan 8.300 nan 0.000 0.471 15 N N 0.177 118.996 118.700 0.197 0.000 2.412 15 N HA 0.001 4.748 4.740 0.012 0.000 0.184 15 N C -0.495 175.066 175.510 0.085 0.000 1.101 15 N CA 0.342 53.471 53.050 0.130 0.000 0.881 15 N CB 0.200 38.737 38.487 0.083 0.000 0.969 15 N HN 0.317 nan 8.380 nan 0.000 0.459 16 R N -0.522 120.027 120.500 0.081 0.000 3.107 16 R HA 0.311 4.658 4.340 0.012 0.000 0.224 16 R C -1.121 175.222 176.300 0.073 0.000 1.734 16 R CA -0.431 55.709 56.100 0.067 0.000 1.303 16 R CB -0.004 30.322 30.300 0.044 0.000 1.570 16 R HN -0.154 nan 8.270 nan 0.000 0.606 21 P HA 0.533 nan 4.420 nan 0.000 0.262 21 P C 0.215 177.134 177.300 -0.635 0.000 1.651 21 P CA 0.750 63.584 63.100 -0.445 0.000 1.119 21 P CB 0.389 31.935 31.700 -0.256 0.000 1.552 22 G N 1.968 109.923 108.800 -1.408 0.000 2.756 22 G HA2 -0.098 3.869 3.960 0.012 0.000 0.678 22 G HA3 -0.098 3.869 3.960 0.012 0.000 0.678 22 G C -3.216 171.035 174.900 -1.081 0.000 1.349 22 G CA -0.902 43.463 45.100 -1.224 0.000 0.847 22 G HN 0.225 nan 8.290 nan 0.000 0.548 23 P HA 0.470 nan 4.420 nan 0.000 0.274 23 P C 0.343 177.483 177.300 -0.265 0.000 1.237 23 P CA 0.681 63.506 63.100 -0.459 0.000 0.793 23 P CB 1.415 32.795 31.700 -0.533 0.000 0.977 24 T N -2.379 112.097 114.554 -0.130 0.000 2.669 24 T HA 0.391 4.748 4.350 0.012 0.000 0.283 24 T C 1.032 175.733 174.700 0.003 0.000 1.019 24 T CA -0.667 61.418 62.100 -0.026 0.000 1.039 24 T CB 1.326 70.174 68.868 -0.033 0.000 1.374 24 T HN 0.135 nan 8.240 nan 0.000 0.523 25 K N -0.042 120.373 120.400 0.026 0.000 2.103 25 K HA -0.004 4.323 4.320 0.012 0.000 0.204 25 K C 1.458 178.053 176.600 -0.008 0.000 1.052 25 K CA 1.340 57.640 56.287 0.022 0.000 0.945 25 K CB -0.115 32.389 32.500 0.006 0.000 0.722 25 K HN 0.494 nan 8.250 nan 0.000 0.443 26 D N 0.332 120.724 120.400 -0.014 0.000 2.224 26 D HA -0.096 4.551 4.640 0.012 0.000 0.205 26 D C 0.033 176.326 176.300 -0.011 0.000 0.965 26 D CA 1.067 55.057 54.000 -0.016 0.000 0.852 26 D CB 0.126 40.917 40.800 -0.015 0.000 0.947 26 D HN 0.082 nan 8.370 nan 0.000 0.494 27 D N 0.237 120.629 120.400 -0.014 0.000 2.607 27 D HA 0.176 4.824 4.640 0.012 0.000 0.318 27 D C -2.579 173.708 176.300 -0.021 0.000 1.212 27 D CA -2.055 51.942 54.000 -0.006 0.000 0.861 27 D CB 1.128 41.935 40.800 0.013 0.000 1.064 27 D HN -0.061 nan 8.370 nan 0.000 0.500 28 P HA 0.328 nan 4.420 nan 0.000 0.276 28 P C -0.835 176.446 177.300 -0.032 0.000 1.261 28 P CA -0.788 62.297 63.100 -0.024 0.000 0.800 28 P CB 1.371 33.079 31.700 0.014 0.000 1.066 29 L N -0.019 121.175 121.223 -0.048 0.000 2.393 29 L HA 0.574 4.921 4.340 0.012 0.000 0.260 29 L C -0.816 176.066 176.870 0.020 0.000 1.002 29 L CA -0.147 54.678 54.840 -0.025 0.000 0.818 29 L CB 2.130 44.129 42.059 -0.100 0.000 1.369 29 L HN 0.273 nan 8.230 nan 0.000 0.412 30 T N 2.764 117.358 114.554 0.066 0.000 2.815 30 T HA 0.599 4.956 4.350 0.012 0.000 0.289 30 T C -0.900 173.888 174.700 0.147 0.000 1.000 30 T CA -0.333 61.817 62.100 0.084 0.000 0.958 30 T CB 1.275 70.184 68.868 0.068 0.000 0.944 30 T HN 0.313 nan 8.240 nan 0.000 0.442 31 V N 3.995 123.996 119.914 0.145 0.000 2.394 31 V HA 0.434 4.561 4.120 0.012 0.000 0.282 31 V C 0.422 176.604 176.094 0.145 0.000 1.031 31 V CA -0.547 61.873 62.300 0.200 0.000 0.881 31 V CB 1.806 33.726 31.823 0.161 0.000 0.982 31 V HN 0.925 nan 8.190 nan 0.000 0.451 32 T N 7.090 121.732 114.554 0.147 0.000 2.795 32 T HA 0.649 5.006 4.350 0.012 0.000 0.282 32 T C -0.395 174.332 174.700 0.044 0.000 0.980 32 T CA -0.238 61.909 62.100 0.079 0.000 1.012 32 T CB 0.616 69.518 68.868 0.056 0.000 0.936 32 T HN 0.350 nan 8.240 nan 0.000 0.457 33 L N 2.573 123.788 121.223 -0.013 0.000 2.362 33 L HA 0.782 5.129 4.340 0.012 0.000 0.275 33 L C 0.457 177.209 176.870 -0.197 0.000 0.998 33 L CA -0.944 53.805 54.840 -0.150 0.000 0.820 33 L CB 2.000 43.963 42.059 -0.159 0.000 1.270 33 L HN 0.756 nan 8.230 nan 0.000 0.415 34 G N 1.910 110.511 108.800 -0.332 0.000 2.617 34 G HA2 0.700 4.667 3.960 0.012 0.000 0.306 34 G HA3 0.700 4.667 3.960 0.012 0.000 0.306 34 G C -1.431 173.154 174.900 -0.524 0.000 1.360 34 G CA -0.326 44.608 45.100 -0.276 0.000 0.983 34 G HN 0.234 nan 8.290 nan 0.000 0.496 35 F N 0.612 120.481 119.950 -0.135 0.000 2.422 35 F HA 0.587 5.122 4.527 0.012 0.000 0.333 35 F C 0.760 176.458 175.800 -0.170 0.000 1.095 35 F CA -0.415 57.475 58.000 -0.183 0.000 1.038 35 F CB 2.698 41.517 39.000 -0.301 0.000 1.156 35 F HN 0.203 nan 8.300 nan 0.000 0.483 36 T N 4.285 118.781 114.554 -0.097 0.000 2.815 36 T HA 0.407 4.764 4.350 0.012 0.000 0.289 36 T C -1.108 173.498 174.700 -0.156 0.000 1.000 36 T CA -0.450 61.487 62.100 -0.272 0.000 0.958 36 T CB 1.098 69.460 68.868 -0.843 0.000 0.944 36 T HN 0.317 nan 8.240 nan 0.000 0.442 37 L N 3.870 125.097 121.223 0.006 0.000 2.276 37 L HA 0.421 4.768 4.340 0.012 0.000 0.286 37 L C 0.935 177.956 176.870 0.252 0.000 1.061 37 L CA 0.332 55.269 54.840 0.162 0.000 0.807 37 L CB 1.032 43.179 42.059 0.147 0.000 1.177 37 L HN 0.669 nan 8.230 nan 0.000 0.429 38 Q N 1.820 121.735 119.800 0.192 0.000 2.423 38 Q HA 0.250 4.597 4.340 0.012 0.000 0.231 38 Q C -0.551 175.369 176.000 -0.133 0.000 0.894 38 Q CA 0.212 56.053 55.803 0.064 0.000 0.938 38 Q CB 0.960 29.711 28.738 0.022 0.000 1.079 38 Q HN 0.649 nan 8.270 nan 0.000 0.552 39 D N -0.557 119.868 120.400 0.042 0.000 2.836 39 D HA 0.277 4.924 4.640 0.012 0.000 0.215 39 D C -1.589 174.841 176.300 0.216 0.000 1.255 39 D CA -0.404 53.575 54.000 -0.036 0.000 0.822 39 D CB 1.587 42.359 40.800 -0.046 0.000 1.656 39 D HN -0.045 nan 8.370 nan 0.000 0.511 40 I N 3.889 124.655 120.570 0.327 0.000 2.301 40 I HA 0.149 4.326 4.170 0.012 0.000 0.292 40 I C 1.355 177.594 176.117 0.203 0.000 1.046 40 I CA -0.496 60.898 61.300 0.155 0.000 1.282 40 I CB 1.538 39.492 38.000 -0.077 0.000 1.409 40 I HN 0.272 nan 8.210 nan 0.000 0.484 41 V N 5.392 125.378 119.914 0.121 0.000 2.446 41 V HA 0.036 4.163 4.120 0.012 0.000 0.244 41 V C 0.743 176.947 176.094 0.184 0.000 1.039 41 V CA 1.182 63.568 62.300 0.143 0.000 1.045 41 V CB -0.276 31.594 31.823 0.078 0.000 0.681 41 V HN 0.713 nan 8.190 nan 0.000 0.459 42 K N -0.323 120.133 120.400 0.093 0.000 2.557 42 K HA 0.612 4.939 4.320 0.012 0.000 0.261 42 K C -1.896 174.675 176.600 -0.048 0.000 0.932 42 K CA -0.247 56.101 56.287 0.102 0.000 0.829 42 K CB 2.208 34.753 32.500 0.075 0.000 1.358 42 K HN 0.076 nan 8.250 nan 0.000 0.430 43 A N 3.166 125.979 122.820 -0.011 0.000 2.360 43 A HA 0.273 4.600 4.320 0.012 0.000 0.309 43 A C -1.280 176.314 177.584 0.017 0.000 1.311 43 A CA -0.558 51.442 52.037 -0.062 0.000 0.805 43 A CB 0.753 19.711 19.000 -0.070 0.000 1.144 43 A HN 0.630 nan 8.150 nan 0.000 0.486 44 D N 2.578 122.966 120.400 -0.020 0.000 2.396 44 D HA 0.231 4.878 4.640 0.012 0.000 0.225 44 D C 1.206 177.501 176.300 -0.008 0.000 1.121 44 D CA 0.363 54.363 54.000 -0.001 0.000 0.853 44 D CB 1.135 41.928 40.800 -0.011 0.000 1.043 44 D HN 0.375 nan 8.370 nan 0.000 0.500 45 S N 1.528 117.235 115.700 0.012 0.000 2.593 45 S HA -0.073 4.404 4.470 0.012 0.000 0.217 45 S C 1.511 176.112 174.600 0.000 0.000 0.966 45 S CA 0.454 58.658 58.200 0.005 0.000 0.914 45 S CB -0.207 63.003 63.200 0.018 0.000 0.776 45 S HN 0.329 nan 8.310 nan 0.000 0.523 46 S N 1.141 116.842 115.700 0.001 0.000 2.503 46 S HA 0.013 4.490 4.470 0.012 0.000 0.217 46 S C 1.586 176.181 174.600 -0.008 0.000 0.999 46 S CA 0.642 58.842 58.200 -0.001 0.000 0.914 46 S CB -0.512 62.689 63.200 0.003 0.000 0.782 46 S HN 0.709 nan 8.310 nan 0.000 0.520 47 T N -2.218 112.327 114.554 -0.015 0.000 3.004 47 T HA 0.283 4.640 4.350 0.012 0.000 0.266 47 T C 0.082 174.760 174.700 -0.037 0.000 0.986 47 T CA -0.134 61.953 62.100 -0.023 0.000 0.902 47 T CB -0.381 68.473 68.868 -0.024 0.000 1.118 47 T HN 0.209 nan 8.240 nan 0.000 0.522 48 N N 1.887 120.560 118.700 -0.045 0.000 2.727 48 N HA -0.122 4.625 4.740 0.012 0.000 0.251 48 N C -0.814 174.623 175.510 -0.121 0.000 1.040 48 N CA 0.794 53.802 53.050 -0.069 0.000 0.712 48 N CB -1.370 37.087 38.487 -0.050 0.000 0.912 48 N HN 0.754 nan 8.380 nan 0.000 0.545 49 E N -0.650 119.470 120.200 -0.134 0.000 2.227 49 E HA 0.703 5.060 4.350 0.012 0.000 0.268 49 E C -0.561 175.883 176.600 -0.260 0.000 0.907 49 E CA -0.881 55.398 56.400 -0.202 0.000 0.786 49 E CB 2.261 31.893 29.700 -0.113 0.000 1.191 49 E HN -0.023 nan 8.360 nan 0.000 0.411 50 V N 2.501 122.148 119.914 -0.445 0.000 2.709 50 V HA 0.248 4.375 4.120 0.012 0.000 0.308 50 V C -1.197 174.754 176.094 -0.239 0.000 1.062 50 V CA -0.945 61.120 62.300 -0.392 0.000 0.901 50 V CB 2.166 33.664 31.823 -0.541 0.000 1.003 50 V HN 0.635 nan 8.190 nan 0.000 0.425 51 D N 4.453 124.803 120.400 -0.082 0.000 2.193 51 D HA 0.669 5.316 4.640 0.012 0.000 0.244 51 D C -0.519 175.841 176.300 0.100 0.000 1.064 51 D CA -0.013 54.017 54.000 0.049 0.000 0.845 51 D CB 1.804 42.625 40.800 0.036 0.000 1.148 51 D HN 0.289 nan 8.370 nan 0.000 0.464 52 L N 1.020 122.376 121.223 0.221 0.000 2.341 52 L HA 0.651 4.998 4.340 0.012 0.000 0.267 52 L C -0.536 176.468 176.870 0.225 0.000 1.009 52 L CA -1.244 53.745 54.840 0.248 0.000 0.819 52 L CB 2.147 44.430 42.059 0.374 0.000 1.323 52 L HN -0.030 nan 8.230 nan 0.000 0.425 53 V N 2.144 122.164 119.914 0.177 0.000 2.487 53 V HA 0.557 4.684 4.120 0.012 0.000 0.298 53 V C -1.122 175.053 176.094 0.135 0.000 1.028 53 V CA -0.481 61.848 62.300 0.048 0.000 0.860 53 V CB 1.490 33.314 31.823 0.002 0.000 0.991 53 V HN 0.700 nan 8.190 nan 0.000 0.427 54 Y N 3.895 124.242 120.300 0.079 0.000 2.670 54 Y HA 0.830 5.387 4.550 0.010 0.000 0.334 54 Y C -1.204 174.759 175.900 0.105 0.000 1.185 54 Y CA -1.929 56.196 58.100 0.043 0.000 1.053 54 Y CB 1.287 39.788 38.460 0.068 0.000 1.298 54 Y HN 0.625 nan 8.280 nan 0.000 0.459 55 Y N -1.041 119.389 120.300 0.216 0.000 2.549 55 Y HA 0.795 5.349 4.550 0.007 0.000 0.339 55 Y C -0.863 175.128 175.900 0.152 0.000 1.053 55 Y CA -1.663 56.502 58.100 0.108 0.000 1.105 55 Y CB 2.046 40.480 38.460 -0.044 0.000 1.258 55 Y HN 0.788 nan 8.280 nan 0.000 0.478 56 E N 2.016 122.331 120.200 0.191 0.000 2.235 56 E HA 0.144 4.501 4.350 0.012 0.000 0.252 56 E C -1.424 175.060 176.600 -0.192 0.000 0.886 56 E CA -0.739 55.536 56.400 -0.208 0.000 0.767 56 E CB 1.296 30.879 29.700 -0.195 0.000 1.205 56 E HN 0.815 nan 8.360 nan 0.000 0.421 57 Q N 3.212 122.893 119.800 -0.198 0.000 2.286 57 Q HA 0.086 4.433 4.340 0.012 0.000 0.267 57 Q C -0.867 175.059 176.000 -0.122 0.000 1.028 57 Q CA 0.412 56.141 55.803 -0.124 0.000 0.901 57 Q CB 0.771 29.466 28.738 -0.071 0.000 1.183 57 Q HN 0.505 nan 8.270 nan 0.000 0.392 58 Q N 3.611 123.415 119.800 0.006 0.000 2.356 58 Q HA 0.579 4.926 4.340 0.012 0.000 0.270 58 Q C -1.069 175.068 176.000 0.228 0.000 1.058 58 Q CA -0.625 55.288 55.803 0.184 0.000 0.802 58 Q CB 2.526 31.494 28.738 0.383 0.000 1.303 58 Q HN 0.448 nan 8.270 nan 0.000 0.444 59 R N 1.733 122.396 120.500 0.271 0.000 2.584 59 R HA 0.582 4.929 4.340 0.012 0.000 0.276 59 R C -1.698 174.792 176.300 0.316 0.000 1.046 59 R CA -0.615 55.552 56.100 0.112 0.000 0.906 59 R CB 1.795 32.099 30.300 0.007 0.000 1.215 59 R HN 0.775 nan 8.270 nan 0.000 0.449 60 W N 1.208 122.531 121.300 0.039 0.000 2.959 60 W HA 0.576 5.244 4.660 0.014 0.000 0.358 60 W C -1.990 174.529 176.519 0.001 0.000 1.228 60 W CA -1.009 56.360 57.345 0.040 0.000 1.183 60 W CB 0.976 30.503 29.460 0.112 0.000 1.467 60 W HN 0.406 nan 8.180 nan 0.000 0.578 61 K N 2.035 122.551 120.400 0.192 0.000 2.581 61 K HA 0.595 4.923 4.320 0.012 0.000 0.249 61 K C -2.087 174.539 176.600 0.043 0.000 0.966 61 K CA -0.548 55.745 56.287 0.011 0.000 0.811 61 K CB 1.397 33.877 32.500 -0.034 0.000 1.223 61 K HN 0.728 nan 8.250 nan 0.000 0.438 62 L N 4.096 125.311 121.223 -0.014 0.000 2.322 62 L HA 0.352 4.700 4.340 0.012 0.000 0.281 62 L C 0.912 177.743 176.870 -0.066 0.000 1.014 62 L CA -1.056 53.727 54.840 -0.096 0.000 0.815 62 L CB 1.583 43.504 42.059 -0.230 0.000 1.247 62 L HN 0.720 nan 8.230 nan 0.000 0.421 63 N N 0.709 119.376 118.700 -0.054 0.000 2.205 63 N HA -0.150 4.597 4.740 0.012 0.000 0.186 63 N C 1.714 177.233 175.510 0.015 0.000 1.015 63 N CA 1.562 54.603 53.050 -0.015 0.000 0.862 63 N CB 0.047 38.534 38.487 0.001 0.000 0.986 63 N HN 0.714 nan 8.380 nan 0.000 0.429 64 S N -0.387 115.314 115.700 0.002 0.000 2.561 64 S HA 0.084 4.561 4.470 0.012 0.000 0.225 64 S C 1.514 176.171 174.600 0.095 0.000 0.977 64 S CA 0.238 58.471 58.200 0.055 0.000 0.926 64 S CB -0.185 63.055 63.200 0.067 0.000 0.769 64 S HN 0.234 nan 8.310 nan 0.000 0.533 65 L N 0.526 121.801 121.223 0.086 0.000 2.700 65 L HA 0.390 4.737 4.340 0.012 0.000 0.234 65 L C 0.537 177.573 176.870 0.277 0.000 1.156 65 L CA -0.156 54.796 54.840 0.188 0.000 0.946 65 L CB -0.233 41.925 42.059 0.165 0.000 1.216 65 L HN 0.282 nan 8.230 nan 0.000 0.493 66 M N 0.273 119.979 119.600 0.176 0.000 2.241 66 M HA 0.234 4.721 4.480 0.012 0.000 0.335 66 M C -0.610 175.894 176.300 0.341 0.000 1.122 66 M CA 0.171 55.549 55.300 0.131 0.000 1.164 66 M CB 0.857 33.476 32.600 0.032 0.000 1.459 66 M HN 0.148 nan 8.290 nan 0.000 0.461 67 W N 0.529 121.869 121.300 0.067 0.000 3.066 67 W HA 0.487 5.153 4.660 0.010 0.000 0.330 67 W C -1.888 174.722 176.519 0.152 0.000 1.253 67 W CA -1.006 56.397 57.345 0.096 0.000 1.187 67 W CB 0.458 29.910 29.460 -0.012 0.000 1.434 67 W HN 0.440 nan 8.180 nan 0.000 0.572 68 D N 2.072 122.680 120.400 0.346 0.000 2.313 68 D HA 0.349 4.996 4.640 0.012 0.000 0.239 68 D C -1.549 174.938 176.300 0.312 0.000 1.142 68 D CA -2.548 51.565 54.000 0.188 0.000 0.847 68 D CB 1.974 42.879 40.800 0.174 0.000 1.082 68 D HN 0.103 nan 8.370 nan 0.000 0.480 69 P HA -0.065 nan 4.420 nan 0.000 0.226 69 P C 0.642 178.055 177.300 0.189 0.000 1.146 69 P CA 0.598 63.809 63.100 0.185 0.000 0.773 69 P CB 0.309 31.938 31.700 -0.119 0.000 0.772 70 N N -0.306 118.460 118.700 0.110 0.000 2.354 70 N HA -0.081 4.666 4.740 0.012 0.000 0.179 70 N C 1.361 176.894 175.510 0.039 0.000 1.021 70 N CA 0.842 53.926 53.050 0.057 0.000 0.887 70 N CB -0.400 38.098 38.487 0.019 0.000 0.974 70 N HN 0.327 nan 8.380 nan 0.000 0.437 71 E N -0.650 119.582 120.200 0.055 0.000 2.511 71 E HA -0.043 4.314 4.350 0.012 0.000 0.196 71 E C -0.192 176.130 176.600 -0.463 0.000 1.066 71 E CA 0.447 56.734 56.400 -0.188 0.000 0.871 71 E CB 0.130 29.698 29.700 -0.219 0.000 0.863 71 E HN 0.417 nan 8.360 nan 0.000 0.520 72 Y N -0.926 119.433 120.300 0.098 0.000 2.685 72 Y HA 0.272 4.830 4.550 0.012 0.000 0.257 72 Y C 0.767 176.711 175.900 0.073 0.000 1.053 72 Y CA -0.194 57.949 58.100 0.071 0.000 1.106 72 Y CB 1.319 39.813 38.460 0.057 0.000 1.193 72 Y HN 0.001 nan 8.280 nan 0.000 0.602 73 G N 1.621 110.504 108.800 0.138 0.000 2.246 73 G HA2 -0.399 3.568 3.960 0.012 0.000 0.273 73 G HA3 -0.399 3.568 3.960 0.012 0.000 0.273 73 G C 0.515 175.470 174.900 0.093 0.000 1.055 73 G CA 0.633 45.785 45.100 0.087 0.000 0.851 73 G HN 0.562 nan 8.290 nan 0.000 0.500 74 N N -2.008 116.759 118.700 0.111 0.000 2.776 74 N HA -0.187 4.560 4.740 0.012 0.000 0.250 74 N C 0.422 176.002 175.510 0.115 0.000 1.112 74 N CA 1.360 54.457 53.050 0.078 0.000 0.733 74 N CB -1.442 37.060 38.487 0.026 0.000 1.097 74 N HN 0.862 nan 8.380 nan 0.000 0.558 75 I N 0.677 121.376 120.570 0.216 0.000 2.471 75 I HA 0.034 4.211 4.170 0.012 0.000 0.286 75 I C 1.801 178.143 176.117 0.374 0.000 1.079 75 I CA 0.595 62.060 61.300 0.275 0.000 1.398 75 I CB 0.938 39.109 38.000 0.284 0.000 1.403 75 I HN 0.248 nan 8.210 nan 0.000 0.530 76 T N 0.399 115.119 114.554 0.277 0.000 3.023 76 T HA 0.184 4.541 4.350 0.012 0.000 0.249 76 T C -0.021 174.911 174.700 0.387 0.000 1.050 76 T CA -0.054 62.162 62.100 0.194 0.000 1.088 76 T CB -0.125 68.797 68.868 0.091 0.000 0.946 76 T HN 0.733 nan 8.240 nan 0.000 0.480 77 D N 0.380 121.039 120.400 0.431 0.000 2.599 77 D HA 0.565 5.212 4.640 0.012 0.000 0.252 77 D C -1.004 175.521 176.300 0.376 0.000 1.232 77 D CA -1.167 53.057 54.000 0.374 0.000 0.819 77 D CB 1.092 41.967 40.800 0.124 0.000 1.401 77 D HN 0.301 nan 8.370 nan 0.000 0.429 78 F N -2.407 117.638 119.950 0.158 0.000 2.662 78 F HA 0.790 5.324 4.527 0.012 0.000 0.312 78 F C -0.923 174.905 175.800 0.046 0.000 1.113 78 F CA -1.362 56.669 58.000 0.051 0.000 0.951 78 F CB 1.222 40.194 39.000 -0.046 0.000 1.344 78 F HN 0.190 nan 8.300 nan 0.000 0.462 79 R N 0.718 121.351 120.500 0.222 0.000 2.459 79 R HA 0.762 5.109 4.340 0.012 0.000 0.281 79 R C -0.700 175.765 176.300 0.274 0.000 1.050 79 R CA -0.348 55.832 56.100 0.133 0.000 1.055 79 R CB 1.418 31.782 30.300 0.108 0.000 1.045 79 R HN 0.911 nan 8.270 nan 0.000 0.495 80 T N -0.186 114.472 114.554 0.174 0.000 2.885 80 T HA 0.231 4.588 4.350 0.012 0.000 0.322 80 T C -1.105 173.661 174.700 0.109 0.000 1.387 80 T CA -0.615 61.633 62.100 0.248 0.000 1.041 80 T CB 1.041 70.222 68.868 0.521 0.000 1.287 80 T HN 0.548 nan 8.240 nan 0.000 0.491 81 S N 2.206 117.957 115.700 0.085 0.000 2.546 81 S HA 0.316 4.793 4.470 0.012 0.000 0.290 81 S C 1.681 176.242 174.600 -0.066 0.000 1.290 81 S CA 0.278 58.483 58.200 0.010 0.000 1.069 81 S CB 0.319 63.521 63.200 0.003 0.000 0.846 81 S HN 0.919 nan 8.310 nan 0.000 0.495 82 A N 4.916 127.662 122.820 -0.124 0.000 2.070 82 A HA 0.134 4.461 4.320 0.012 0.000 0.220 82 A C 2.341 179.805 177.584 -0.200 0.000 1.159 82 A CA 1.612 53.494 52.037 -0.260 0.000 0.656 82 A CB -1.184 17.527 19.000 -0.480 0.000 0.800 82 A HN 1.350 nan 8.150 nan 0.000 0.453 83 A N -0.240 122.496 122.820 -0.140 0.000 2.067 83 A HA -0.087 4.240 4.320 0.012 0.000 0.219 83 A C 1.453 178.943 177.584 -0.157 0.000 1.158 83 A CA 1.488 53.452 52.037 -0.121 0.000 0.661 83 A CB -0.310 18.642 19.000 -0.080 0.000 0.801 83 A HN 0.417 nan 8.150 nan 0.000 0.452 84 D N -0.282 119.977 120.400 -0.235 0.000 2.363 84 D HA 0.131 4.779 4.640 0.012 0.000 0.220 84 D C 0.756 176.747 176.300 -0.516 0.000 0.994 84 D CA 0.665 54.382 54.000 -0.471 0.000 0.890 84 D CB 0.008 40.373 40.800 -0.725 0.000 0.906 84 D HN 0.740 nan 8.370 nan 0.000 0.530 85 I N -4.773 115.668 120.570 -0.214 0.000 3.174 85 I HA 0.487 4.664 4.170 0.012 0.000 0.313 85 I C -0.889 175.304 176.117 0.126 0.000 1.155 85 I CA -1.490 59.805 61.300 -0.008 0.000 0.977 85 I CB 1.816 39.884 38.000 0.114 0.000 1.248 85 I HN -0.251 nan 8.210 nan 0.000 0.453 86 W N 3.713 125.080 121.300 0.111 0.000 2.216 86 W HA 0.535 5.202 4.660 0.012 0.000 0.326 86 W C -0.429 176.123 176.519 0.056 0.000 1.319 86 W CA 0.705 58.119 57.345 0.115 0.000 1.213 86 W CB 0.944 30.559 29.460 0.259 0.000 1.171 86 W HN 0.769 nan 8.180 nan 0.000 0.557 87 T N 4.522 118.499 114.554 -0.962 0.000 2.906 87 T HA 0.593 4.951 4.350 0.012 0.000 0.295 87 T C -2.717 170.936 174.700 -1.744 0.000 1.075 87 T CA -2.150 59.324 62.100 -1.043 0.000 1.005 87 T CB 1.741 70.325 68.868 -0.473 0.000 1.136 87 T HN 0.280 nan 8.240 nan 0.000 0.498 88 P HA 0.286 nan 4.420 nan 0.000 0.282 88 P C -0.580 176.512 177.300 -0.345 0.000 1.249 88 P CA -0.360 62.201 63.100 -0.898 0.000 0.806 88 P CB 0.661 32.054 31.700 -0.512 0.000 0.984 89 D N 2.617 122.959 120.400 -0.096 0.000 2.994 89 D HA 0.061 4.709 4.640 0.012 0.000 0.240 89 D C 0.199 176.597 176.300 0.163 0.000 1.195 89 D CA -0.310 53.716 54.000 0.042 0.000 0.957 89 D CB -0.426 40.448 40.800 0.124 0.000 1.105 89 D HN 0.074 nan 8.370 nan 0.000 0.477 90 I N 1.502 122.163 120.570 0.150 0.000 2.581 90 I HA 0.062 4.239 4.170 0.012 0.000 0.285 90 I C 0.585 176.898 176.117 0.326 0.000 1.129 90 I CA 0.283 61.740 61.300 0.261 0.000 1.397 90 I CB -0.015 38.118 38.000 0.223 0.000 1.399 90 I HN 0.019 nan 8.210 nan 0.000 0.537 91 T N 5.483 120.295 114.554 0.430 0.000 2.876 91 T HA 0.662 5.019 4.350 0.012 0.000 0.289 91 T C 0.050 175.026 174.700 0.459 0.000 1.014 91 T CA -0.612 61.712 62.100 0.373 0.000 0.986 91 T CB 2.053 71.071 68.868 0.250 0.000 1.021 91 T HN 0.670 nan 8.240 nan 0.000 0.458 92 A N 1.372 124.333 122.820 0.235 0.000 2.363 92 A HA 0.523 4.850 4.320 0.012 0.000 0.270 92 A C -0.097 177.565 177.584 0.129 0.000 1.121 92 A CA -0.252 51.693 52.037 -0.153 0.000 0.800 92 A CB 0.046 18.827 19.000 -0.365 0.000 1.052 92 A HN 0.920 nan 8.150 nan 0.000 0.493 93 Y N 1.208 121.414 120.300 -0.157 0.000 2.511 93 Y HA 0.071 4.628 4.550 0.012 0.000 0.279 93 Y C 1.706 177.619 175.900 0.023 0.000 1.157 93 Y CA 0.769 58.898 58.100 0.048 0.000 1.300 93 Y CB 0.307 38.822 38.460 0.092 0.000 1.052 93 Y HN 0.692 nan 8.280 nan 0.000 0.529 94 S N -1.759 113.998 115.700 0.094 0.000 2.977 94 S HA 0.223 4.700 4.470 0.012 0.000 0.250 94 S C 0.175 174.851 174.600 0.126 0.000 1.005 94 S CA -0.461 57.806 58.200 0.111 0.000 1.081 94 S CB -0.634 62.647 63.200 0.136 0.000 1.018 94 S HN 0.134 nan 8.310 nan 0.000 0.539 95 S N 1.448 117.191 115.700 0.071 0.000 2.593 95 S HA 0.406 4.883 4.470 0.012 0.000 0.269 95 S C 0.922 175.556 174.600 0.056 0.000 1.334 95 S CA 0.395 58.652 58.200 0.095 0.000 1.015 95 S CB 0.912 64.138 63.200 0.044 0.000 0.912 95 S HN 0.717 nan 8.310 nan 0.000 0.541 96 T N -1.169 113.416 114.554 0.052 0.000 3.043 96 T HA 0.446 4.803 4.350 0.012 0.000 0.272 96 T C 0.210 174.913 174.700 0.004 0.000 0.990 96 T CA -0.594 61.516 62.100 0.016 0.000 0.897 96 T CB -0.177 68.694 68.868 0.006 0.000 1.111 96 T HN 0.704 nan 8.240 nan 0.000 0.529 97 R N 0.747 121.254 120.500 0.011 0.000 2.680 97 R HA 0.567 4.914 4.340 0.012 0.000 0.269 97 R C -3.197 173.102 176.300 -0.001 0.000 1.026 97 R CA -1.786 54.314 56.100 0.000 0.000 0.889 97 R CB 1.218 31.524 30.300 0.011 0.000 1.241 97 R HN 0.029 nan 8.270 nan 0.000 0.463 98 P HA 0.030 nan 4.420 nan 0.000 0.268 98 P C -0.549 176.757 177.300 0.009 0.000 1.204 98 P CA -0.347 62.741 63.100 -0.019 0.000 0.768 98 P CB 0.513 32.196 31.700 -0.028 0.000 0.842 99 V N 4.136 124.066 119.914 0.026 0.000 2.644 99 V HA -0.115 4.013 4.120 0.012 0.000 0.305 99 V C 0.819 176.925 176.094 0.020 0.000 1.053 99 V CA 0.694 63.023 62.300 0.048 0.000 1.186 99 V CB -0.348 31.527 31.823 0.086 0.000 0.895 99 V HN 0.509 nan 8.190 nan 0.000 0.490 100 Q N 3.593 123.398 119.800 0.009 0.000 2.322 100 Q HA 0.377 4.724 4.340 0.012 0.000 0.256 100 Q C -0.674 175.309 176.000 -0.028 0.000 0.960 100 Q CA -0.549 55.248 55.803 -0.009 0.000 0.934 100 Q CB 1.710 30.442 28.738 -0.011 0.000 1.200 100 Q HN 0.623 nan 8.270 nan 0.000 0.435 101 V N 5.013 124.915 119.914 -0.019 0.000 2.555 101 V HA 0.031 4.158 4.120 0.012 0.000 0.286 101 V C 0.901 176.973 176.094 -0.036 0.000 1.044 101 V CA 0.330 62.614 62.300 -0.027 0.000 1.026 101 V CB 0.673 32.498 31.823 0.002 0.000 0.981 101 V HN 0.798 nan 8.190 nan 0.000 0.480 102 L N 3.702 124.891 121.223 -0.057 0.000 2.731 102 L HA 0.247 4.594 4.340 0.012 0.000 0.240 102 L C 0.822 177.660 176.870 -0.053 0.000 1.120 102 L CA 0.199 55.007 54.840 -0.054 0.000 0.913 102 L CB 0.538 42.556 42.059 -0.067 0.000 1.213 102 L HN 0.782 nan 8.230 nan 0.000 0.515 103 S N -1.044 114.622 115.700 -0.057 0.000 2.634 103 S HA 0.742 5.219 4.470 0.012 0.000 0.296 103 S C -2.829 171.760 174.600 -0.018 0.000 1.104 103 S CA -1.378 56.787 58.200 -0.059 0.000 0.920 103 S CB 1.669 64.803 63.200 -0.111 0.000 1.111 103 S HN -0.215 nan 8.310 nan 0.000 0.493 104 P HA 0.306 nan 4.420 nan 0.000 0.271 104 P C -1.100 176.259 177.300 0.098 0.000 1.218 104 P CA -0.314 62.807 63.100 0.034 0.000 0.780 104 P CB 0.122 31.835 31.700 0.023 0.000 0.901 105 Q N 1.785 121.664 119.800 0.132 0.000 2.835 105 Q HA 0.390 4.737 4.340 0.012 0.000 0.235 105 Q C -0.396 175.704 176.000 0.167 0.000 1.313 105 Q CA 0.129 56.081 55.803 0.248 0.000 1.053 105 Q CB -0.340 28.497 28.738 0.165 0.000 1.443 105 Q HN 0.425 nan 8.270 nan 0.000 0.576 106 I N 0.555 121.267 120.570 0.237 0.000 2.647 106 I HA 0.684 4.862 4.170 0.012 0.000 0.295 106 I C -0.558 175.676 176.117 0.195 0.000 1.078 106 I CA -1.005 60.370 61.300 0.126 0.000 1.048 106 I CB 2.053 40.107 38.000 0.090 0.000 1.239 106 I HN 0.331 nan 8.210 nan 0.000 0.421 107 A N 4.974 127.829 122.820 0.059 0.000 2.346 107 A HA 0.905 5.232 4.320 0.012 0.000 0.313 107 A C -1.056 176.502 177.584 -0.043 0.000 1.140 107 A CA -0.602 51.462 52.037 0.045 0.000 0.826 107 A CB 1.724 20.660 19.000 -0.106 0.000 1.332 107 A HN 0.392 nan 8.150 nan 0.000 0.457 108 V N 0.757 120.605 119.914 -0.109 0.000 2.417 108 V HA 0.471 4.598 4.120 0.012 0.000 0.291 108 V C -0.609 175.308 176.094 -0.295 0.000 1.024 108 V CA -0.430 61.763 62.300 -0.179 0.000 0.861 108 V CB 1.452 33.204 31.823 -0.119 0.000 0.985 108 V HN 0.611 nan 8.190 nan 0.000 0.436 109 V N 4.090 123.727 119.914 -0.461 0.000 2.417 109 V HA 0.528 4.655 4.120 0.012 0.000 0.291 109 V C 0.262 176.197 176.094 -0.265 0.000 1.024 109 V CA -0.297 61.721 62.300 -0.469 0.000 0.861 109 V CB 1.898 33.260 31.823 -0.768 0.000 0.985 109 V HN 0.946 nan 8.190 nan 0.000 0.436 110 T N 2.339 116.785 114.554 -0.180 0.000 2.945 110 T HA 0.317 4.674 4.350 0.012 0.000 0.286 110 T C 1.129 175.493 174.700 -0.560 0.000 1.025 110 T CA -0.152 61.820 62.100 -0.214 0.000 1.039 110 T CB 1.229 69.939 68.868 -0.264 0.000 1.068 110 T HN 0.968 nan 8.240 nan 0.000 0.497 111 H N 0.664 119.134 119.070 -1.000 0.000 2.489 111 H HA -0.082 4.481 4.556 0.011 0.000 0.293 111 H C 1.510 176.325 175.328 -0.855 0.000 1.066 111 H CA 1.748 56.690 56.048 -1.843 0.000 1.305 111 H CB -0.127 28.750 29.762 -1.474 0.000 1.386 111 H HN 0.575 nan 8.280 nan 0.000 0.551 112 D N -0.213 119.629 120.400 -0.931 0.000 2.363 112 D HA 0.035 4.683 4.640 0.012 0.000 0.220 112 D C 1.690 177.799 176.300 -0.317 0.000 0.994 112 D CA 0.784 54.465 54.000 -0.533 0.000 0.890 112 D CB -0.303 40.181 40.800 -0.526 0.000 0.906 112 D HN 0.676 nan 8.370 nan 0.000 0.530 113 G N 0.251 108.872 108.800 -0.298 0.000 2.179 113 G HA2 -0.248 3.719 3.960 0.012 0.000 0.220 113 G HA3 -0.248 3.719 3.960 0.012 0.000 0.220 113 G C 0.317 175.116 174.900 -0.169 0.000 0.990 113 G CA 0.239 45.256 45.100 -0.138 0.000 0.646 113 G HN 0.706 nan 8.290 nan 0.000 0.517 114 S N -0.512 115.045 115.700 -0.239 0.000 2.592 114 S HA 0.732 5.209 4.470 0.012 0.000 0.271 114 S C 0.015 174.393 174.600 -0.371 0.000 1.326 114 S CA -0.165 57.868 58.200 -0.277 0.000 1.024 114 S CB 2.690 65.747 63.200 -0.238 0.000 0.921 114 S HN 1.091 nan 8.310 nan 0.000 0.527 115 V N 3.036 122.595 119.914 -0.592 0.000 2.656 115 V HA 0.554 4.682 4.120 0.012 0.000 0.307 115 V C -0.398 175.257 176.094 -0.732 0.000 1.051 115 V CA -0.716 61.133 62.300 -0.752 0.000 0.893 115 V CB 1.809 32.869 31.823 -1.272 0.000 0.999 115 V HN 1.028 nan 8.190 nan 0.000 0.426 116 M N 5.034 124.361 119.600 -0.455 0.000 2.321 116 M HA 0.713 5.200 4.480 0.012 0.000 0.315 116 M C -2.320 173.936 176.300 -0.073 0.000 1.052 116 M CA -0.523 54.623 55.300 -0.257 0.000 0.936 116 M CB 1.825 34.332 32.600 -0.155 0.000 1.639 116 M HN 0.653 nan 8.290 nan 0.000 0.433 117 F N 6.381 126.240 119.950 -0.151 0.000 2.557 117 F HA 0.583 5.117 4.527 0.012 0.000 0.316 117 F C -1.638 174.164 175.800 0.004 0.000 1.141 117 F CA -1.154 56.830 58.000 -0.027 0.000 0.922 117 F CB 1.417 40.499 39.000 0.135 0.000 1.194 117 F HN 0.518 nan 8.300 nan 0.000 0.443 118 I N 8.039 128.383 120.570 -0.378 0.000 2.905 118 I HA 0.220 4.397 4.170 0.012 0.000 0.297 118 I C -2.465 173.369 176.117 -0.471 0.000 1.358 118 I CA -1.526 59.556 61.300 -0.363 0.000 0.975 118 I CB 0.827 38.695 38.000 -0.220 0.000 1.857 118 I HN 0.285 nan 8.210 nan 0.000 0.612 119 P HA 0.242 nan 4.420 nan 0.000 0.276 119 P C -0.331 176.853 177.300 -0.194 0.000 1.230 119 P CA -0.031 62.793 63.100 -0.460 0.000 0.776 119 P CB 1.641 33.030 31.700 -0.519 0.000 0.888 120 A N 3.899 126.628 122.820 -0.152 0.000 2.304 120 A HA 0.515 4.842 4.320 0.012 0.000 0.301 120 A C -0.188 177.285 177.584 -0.185 0.000 1.132 120 A CA -0.339 51.642 52.037 -0.094 0.000 0.819 120 A CB 0.615 19.579 19.000 -0.059 0.000 1.094 120 A HN 0.604 nan 8.150 nan 0.000 0.492 121 Q N 0.299 119.881 119.800 -0.362 0.000 2.309 121 Q HA 0.358 4.705 4.340 0.012 0.000 0.273 121 Q C -0.973 174.789 176.000 -0.396 0.000 1.040 121 Q CA -0.602 54.968 55.803 -0.390 0.000 0.834 121 Q CB 2.886 31.328 28.738 -0.493 0.000 1.345 121 Q HN 0.796 nan 8.270 nan 0.000 0.414 122 R N 2.342 122.742 120.500 -0.166 0.000 2.265 122 R HA 0.556 4.903 4.340 0.012 0.000 0.319 122 R C -1.532 174.784 176.300 0.026 0.000 1.006 122 R CA -0.523 55.534 56.100 -0.072 0.000 0.880 122 R CB 0.686 30.970 30.300 -0.026 0.000 1.077 122 R HN 0.500 nan 8.270 nan 0.000 0.454 123 L N 2.736 124.044 121.223 0.141 0.000 2.381 123 L HA 0.432 4.779 4.340 0.012 0.000 0.274 123 L C -1.228 175.806 176.870 0.274 0.000 0.988 123 L CA -0.001 54.992 54.840 0.255 0.000 0.824 123 L CB 2.393 44.731 42.059 0.466 0.000 1.263 123 L HN 0.512 nan 8.230 nan 0.000 0.410 124 S N 4.941 120.765 115.700 0.207 0.000 2.442 124 S HA 0.787 5.264 4.470 0.012 0.000 0.297 124 S C -0.738 174.011 174.600 0.248 0.000 1.131 124 S CA -0.349 57.946 58.200 0.158 0.000 1.092 124 S CB 0.204 63.443 63.200 0.065 0.000 0.998 124 S HN 0.515 nan 8.310 nan 0.000 0.478 125 F N 0.540 120.489 119.950 -0.002 0.000 2.706 125 F HA 0.670 5.204 4.527 0.012 0.000 0.328 125 F C -0.661 175.130 175.800 -0.016 0.000 1.123 125 F CA -1.722 56.267 58.000 -0.019 0.000 0.978 125 F CB 0.857 39.830 39.000 -0.045 0.000 1.404 125 F HN 0.236 nan 8.300 nan 0.000 0.497 126 M N 2.521 122.137 119.600 0.027 0.000 2.307 126 M HA 0.320 4.807 4.480 0.012 0.000 0.346 126 M C -0.915 175.277 176.300 -0.179 0.000 1.552 126 M CA 0.268 55.525 55.300 -0.071 0.000 1.116 126 M CB 0.218 32.851 32.600 0.055 0.000 1.889 126 M HN 0.655 nan 8.290 nan 0.000 0.460 127 c N 4.008 122.442 118.600 -0.276 0.000 2.924 127 c HA 0.238 4.815 4.570 0.012 0.000 0.400 127 c C -1.084 172.944 174.090 -0.103 0.000 1.032 127 c CA -1.031 55.181 56.329 -0.195 0.000 1.236 127 c CB 1.185 43.462 42.510 -0.388 0.000 1.660 127 c HN 0.854 nan 8.230 nan 0.000 0.510 128 D N 6.809 127.189 120.400 -0.034 0.000 2.352 128 D HA 0.302 4.949 4.640 0.012 0.000 0.245 128 D C -1.335 174.957 176.300 -0.013 0.000 1.224 128 D CA -1.545 52.441 54.000 -0.023 0.000 0.879 128 D CB 1.327 42.117 40.800 -0.016 0.000 1.057 128 D HN 0.517 nan 8.370 nan 0.000 0.491 129 P HA 0.061 nan 4.420 nan 0.000 0.255 129 P C -0.269 176.992 177.300 -0.065 0.000 1.427 129 P CA -0.295 62.790 63.100 -0.025 0.000 0.863 129 P CB -0.271 31.461 31.700 0.053 0.000 1.444 130 T N 0.741 115.264 114.554 -0.052 0.000 2.908 130 T HA 0.293 4.650 4.350 0.012 0.000 0.301 130 T C 1.498 176.148 174.700 -0.084 0.000 1.019 130 T CA 1.428 63.498 62.100 -0.050 0.000 1.152 130 T CB -0.138 68.710 68.868 -0.035 0.000 0.966 130 T HN 0.394 nan 8.240 nan 0.000 0.540 131 G N 1.981 110.739 108.800 -0.070 0.000 2.159 131 G HA2 -0.280 3.687 3.960 0.012 0.000 0.256 131 G HA3 -0.280 3.687 3.960 0.012 0.000 0.256 131 G C 1.023 175.850 174.900 -0.121 0.000 0.977 131 G CA 0.180 45.229 45.100 -0.084 0.000 0.652 131 G HN 0.706 nan 8.290 nan 0.000 0.531 132 V N 1.550 121.380 119.914 -0.140 0.000 2.720 132 V HA -0.007 4.121 4.120 0.012 0.000 0.256 132 V C 2.019 178.097 176.094 -0.027 0.000 1.082 132 V CA 2.645 64.852 62.300 -0.155 0.000 1.101 132 V CB -0.116 31.650 31.823 -0.096 0.000 0.693 132 V HN 0.680 nan 8.190 nan 0.000 0.479 133 D N -0.353 120.040 120.400 -0.012 0.000 2.460 133 D HA 0.096 4.743 4.640 0.012 0.000 0.229 133 D C 0.564 176.855 176.300 -0.014 0.000 1.170 133 D CA 0.506 54.507 54.000 0.002 0.000 0.827 133 D CB -0.131 40.675 40.800 0.011 0.000 0.973 133 D HN 0.562 nan 8.370 nan 0.000 0.496 134 S N -1.549 114.132 115.700 -0.032 0.000 2.726 134 S HA 0.336 4.813 4.470 0.012 0.000 0.308 134 S C 1.012 175.595 174.600 -0.030 0.000 1.115 134 S CA -0.785 57.396 58.200 -0.030 0.000 0.965 134 S CB 2.460 65.637 63.200 -0.039 0.000 1.145 134 S HN 0.018 nan 8.310 nan 0.000 0.532 135 E N 0.517 120.703 120.200 -0.024 0.000 2.077 135 E HA -0.174 4.183 4.350 0.012 0.000 0.193 135 E C 1.418 178.001 176.600 -0.029 0.000 0.989 135 E CA 1.380 57.768 56.400 -0.020 0.000 0.800 135 E CB -0.166 29.525 29.700 -0.015 0.000 0.746 135 E HN 0.797 nan 8.360 nan 0.000 0.452 136 E N -0.287 119.891 120.200 -0.037 0.000 2.502 136 E HA 0.094 4.451 4.350 0.012 0.000 0.194 136 E C 0.674 177.231 176.600 -0.073 0.000 1.062 136 E CA 0.102 56.475 56.400 -0.044 0.000 0.867 136 E CB 0.266 29.943 29.700 -0.038 0.000 0.888 136 E HN 0.436 nan 8.360 nan 0.000 0.510 137 G N 0.984 109.726 108.800 -0.097 0.000 2.601 137 G HA2 -0.222 3.745 3.960 0.012 0.000 0.261 137 G HA3 -0.222 3.745 3.960 0.012 0.000 0.261 137 G C -0.238 174.510 174.900 -0.253 0.000 1.289 137 G CA -0.386 44.605 45.100 -0.181 0.000 0.920 137 G HN 0.466 nan 8.290 nan 0.000 0.571 138 A N -1.790 120.746 122.820 -0.472 0.000 2.423 138 A HA 0.923 5.250 4.320 0.012 0.000 0.304 138 A C -0.099 177.279 177.584 -0.344 0.000 1.104 138 A CA 0.587 52.347 52.037 -0.462 0.000 0.757 138 A CB 2.013 20.594 19.000 -0.698 0.000 1.313 138 A HN 1.561 nan 8.150 nan 0.000 0.423 139 T N 0.720 115.209 114.554 -0.108 0.000 2.881 139 T HA 0.532 4.889 4.350 0.012 0.000 0.291 139 T C -0.949 173.834 174.700 0.139 0.000 0.990 139 T CA -0.142 61.984 62.100 0.043 0.000 0.976 139 T CB 0.558 69.433 68.868 0.012 0.000 0.970 139 T HN 0.751 nan 8.240 nan 0.000 0.438 140 c N 2.486 121.250 118.600 0.275 0.000 2.848 140 c HA 1.022 5.599 4.570 0.012 0.000 0.317 140 c C -0.218 174.008 174.090 0.227 0.000 1.260 140 c CA -0.486 56.018 56.329 0.292 0.000 1.656 140 c CB 1.347 44.112 42.510 0.424 0.000 2.174 140 c HN 1.049 nan 8.230 nan 0.000 0.479 141 A N 0.859 123.804 122.820 0.209 0.000 2.517 141 A HA 0.810 5.137 4.320 0.012 0.000 0.297 141 A C -1.590 175.962 177.584 -0.052 0.000 1.050 141 A CA -0.395 51.660 52.037 0.030 0.000 0.694 141 A CB 1.504 20.514 19.000 0.017 0.000 1.277 141 A HN 1.288 nan 8.150 nan 0.000 0.400 142 V N 2.353 122.091 119.914 -0.292 0.000 2.808 142 V HA 0.538 4.665 4.120 0.012 0.000 0.308 142 V C -1.027 174.793 176.094 -0.458 0.000 1.099 142 V CA -0.735 61.294 62.300 -0.450 0.000 0.920 142 V CB 2.043 33.288 31.823 -0.965 0.000 1.014 142 V HN 0.899 nan 8.190 nan 0.000 0.425 143 K N 5.496 125.660 120.400 -0.394 0.000 2.172 143 K HA 0.577 4.904 4.320 0.012 0.000 0.276 143 K C -1.497 174.823 176.600 -0.468 0.000 1.013 143 K CA -0.069 56.015 56.287 -0.338 0.000 0.913 143 K CB 1.354 33.663 32.500 -0.319 0.000 1.055 143 K HN 0.545 nan 8.250 nan 0.000 0.461 144 F N 0.244 120.116 119.950 -0.130 0.000 2.520 144 F HA 0.608 5.143 4.527 0.014 0.000 0.322 144 F C 0.698 176.516 175.800 0.030 0.000 1.103 144 F CA -0.480 57.545 58.000 0.042 0.000 0.926 144 F CB 2.535 41.643 39.000 0.181 0.000 1.154 144 F HN 0.643 nan 8.300 nan 0.000 0.453 145 G N 0.242 109.268 108.800 0.376 0.000 2.441 145 G HA2 0.367 4.334 3.960 0.012 0.000 0.294 145 G HA3 0.367 4.334 3.960 0.012 0.000 0.294 145 G C -1.579 173.630 174.900 0.515 0.000 1.393 145 G CA -0.915 44.392 45.100 0.345 0.000 0.796 145 G HN 0.603 nan 8.290 nan 0.000 0.494 146 S N -0.594 115.371 115.700 0.443 0.000 2.558 146 S HA 0.092 4.569 4.470 0.012 0.000 0.288 146 S C 0.943 175.872 174.600 0.548 0.000 1.318 146 S CA 0.136 58.619 58.200 0.472 0.000 1.056 146 S CB 0.230 63.708 63.200 0.463 0.000 0.853 146 S HN 0.586 nan 8.310 nan 0.000 0.505 147 W N 4.478 125.897 121.300 0.198 0.000 2.539 147 W HA 0.035 4.702 4.660 0.012 0.000 0.281 147 W C 1.246 177.768 176.519 0.005 0.000 1.220 147 W CA 1.180 58.517 57.345 -0.014 0.000 1.332 147 W CB 0.087 29.477 29.460 -0.116 0.000 1.095 147 W HN 0.710 nan 8.180 nan 0.000 0.571 148 V N -3.025 116.991 119.914 0.170 0.000 3.604 148 V HA 0.265 4.393 4.120 0.012 0.000 0.277 148 V C -0.472 175.634 176.094 0.020 0.000 1.399 148 V CA -0.106 62.189 62.300 -0.009 0.000 1.034 148 V CB -0.894 30.832 31.823 -0.161 0.000 0.824 148 V HN -0.046 nan 8.190 nan 0.000 0.439 149 Y N 2.717 123.195 120.300 0.297 0.000 2.330 149 Y HA 0.685 5.242 4.550 0.012 0.000 0.336 149 Y C 1.194 176.983 175.900 -0.186 0.000 1.036 149 Y CA -0.039 58.131 58.100 0.118 0.000 1.125 149 Y CB 1.581 40.106 38.460 0.108 0.000 1.194 149 Y HN 0.311 nan 8.280 nan 0.000 0.469 150 S N 0.899 116.352 115.700 -0.411 0.000 2.626 150 S HA 0.221 4.698 4.470 0.012 0.000 0.257 150 S C 1.488 175.779 174.600 -0.514 0.000 1.288 150 S CA -0.241 57.291 58.200 -1.113 0.000 0.980 150 S CB 0.763 63.456 63.200 -0.844 0.000 0.975 150 S HN 0.928 nan 8.310 nan 0.000 0.577 151 G N -0.828 107.601 108.800 -0.618 0.000 2.776 151 G HA2 0.081 4.048 3.960 0.012 0.000 0.209 151 G HA3 0.081 4.048 3.960 0.012 0.000 0.209 151 G C 0.305 175.059 174.900 -0.244 0.000 1.145 151 G CA 0.058 44.928 45.100 -0.382 0.000 0.791 151 G HN 0.592 nan 8.290 nan 0.000 0.530 152 F N -0.104 119.778 119.950 -0.114 0.000 2.727 152 F HA 0.367 4.901 4.527 0.012 0.000 0.302 152 F C 1.944 177.716 175.800 -0.048 0.000 1.097 152 F CA -0.346 57.616 58.000 -0.064 0.000 1.330 152 F CB 0.609 39.578 39.000 -0.051 0.000 1.084 152 F HN 0.149 nan 8.300 nan 0.000 0.578 153 E N -0.419 119.840 120.200 0.098 0.000 2.357 153 E HA 0.306 4.664 4.350 0.012 0.000 0.202 153 E C 0.253 176.823 176.600 -0.051 0.000 0.855 153 E CA 0.412 56.839 56.400 0.044 0.000 1.048 153 E CB 1.089 30.880 29.700 0.151 0.000 1.037 153 E HN 0.017 nan 8.360 nan 0.000 0.499 154 I N 1.983 122.542 120.570 -0.019 0.000 2.410 154 I HA 0.246 4.423 4.170 0.012 0.000 0.286 154 I C -0.969 175.157 176.117 0.016 0.000 1.009 154 I CA -0.756 60.540 61.300 -0.007 0.000 1.111 154 I CB 1.552 39.584 38.000 0.053 0.000 1.262 154 I HN 0.039 nan 8.210 nan 0.000 0.443 155 D N 6.660 127.074 120.400 0.023 0.000 2.253 155 D HA 0.558 5.206 4.640 0.012 0.000 0.249 155 D C -0.885 175.446 176.300 0.051 0.000 1.049 155 D CA -0.020 53.996 54.000 0.027 0.000 0.929 155 D CB 1.352 42.170 40.800 0.030 0.000 1.176 155 D HN 0.292 nan 8.370 nan 0.000 0.437 156 L N 2.593 123.846 121.223 0.050 0.000 2.346 156 L HA 0.543 4.890 4.340 0.012 0.000 0.274 156 L C 0.052 176.954 176.870 0.053 0.000 1.007 156 L CA -0.897 53.983 54.840 0.065 0.000 0.818 156 L CB 1.668 43.773 42.059 0.077 0.000 1.284 156 L HN 0.228 nan 8.230 nan 0.000 0.424 157 K N 1.162 121.595 120.400 0.056 0.000 2.477 157 K HA 0.596 4.923 4.320 0.012 0.000 0.255 157 K C -0.685 175.940 176.600 0.042 0.000 0.952 157 K CA -0.607 55.706 56.287 0.044 0.000 0.826 157 K CB 2.666 35.190 32.500 0.040 0.000 1.331 157 K HN 0.721 nan 8.250 nan 0.000 0.437 158 T N -2.514 112.061 114.554 0.035 0.000 2.932 158 T HA 0.363 4.720 4.350 0.012 0.000 0.289 158 T C 0.276 174.987 174.700 0.019 0.000 1.039 158 T CA -0.631 61.486 62.100 0.029 0.000 1.024 158 T CB 1.390 70.282 68.868 0.041 0.000 1.090 158 T HN 0.286 nan 8.240 nan 0.000 0.496 159 D N 0.471 120.878 120.400 0.011 0.000 2.249 159 D HA 0.123 4.770 4.640 0.012 0.000 0.205 159 D C 0.904 177.210 176.300 0.011 0.000 0.962 159 D CA 1.066 55.071 54.000 0.008 0.000 0.860 159 D CB 0.467 41.269 40.800 0.003 0.000 0.955 159 D HN 0.727 nan 8.370 nan 0.000 0.505 160 T N -0.482 114.080 114.554 0.014 0.000 2.821 160 T HA 0.181 4.539 4.350 0.012 0.000 0.306 160 T C -1.074 173.639 174.700 0.021 0.000 1.313 160 T CA -0.723 61.386 62.100 0.015 0.000 1.012 160 T CB 1.958 70.834 68.868 0.012 0.000 1.298 160 T HN -0.138 nan 8.240 nan 0.000 0.502 161 D N 1.194 121.605 120.400 0.018 0.000 2.363 161 D HA 0.117 4.764 4.640 0.012 0.000 0.214 161 D C -0.099 176.211 176.300 0.017 0.000 1.093 161 D CA -0.137 53.875 54.000 0.020 0.000 0.837 161 D CB 0.332 41.141 40.800 0.015 0.000 0.948 161 D HN 0.277 nan 8.370 nan 0.000 0.507 162 Q N 0.853 120.662 119.800 0.015 0.000 2.257 162 Q HA 0.319 4.666 4.340 0.012 0.000 0.255 162 Q C 0.150 176.160 176.000 0.016 0.000 0.920 162 Q CA -0.789 55.020 55.803 0.009 0.000 0.927 162 Q CB 2.403 31.145 28.738 0.006 0.000 1.229 162 Q HN -0.008 nan 8.270 nan 0.000 0.433 163 V N 1.803 121.722 119.914 0.009 0.000 3.096 163 V HA -0.057 4.070 4.120 0.012 0.000 0.306 163 V C 0.528 176.627 176.094 0.008 0.000 1.088 163 V CA -0.128 62.183 62.300 0.020 0.000 1.129 163 V CB 0.677 32.496 31.823 -0.006 0.000 1.014 163 V HN 0.667 nan 8.190 nan 0.000 0.486 164 D N 2.250 122.653 120.400 0.006 0.000 2.338 164 D HA 0.189 4.836 4.640 0.012 0.000 0.255 164 D C 0.436 176.740 176.300 0.006 0.000 1.237 164 D CA 0.212 54.211 54.000 -0.002 0.000 0.883 164 D CB 0.829 41.617 40.800 -0.018 0.000 1.087 164 D HN 0.434 nan 8.370 nan 0.000 0.485 165 L N 2.791 124.027 121.223 0.022 0.000 2.640 165 L HA 0.022 4.369 4.340 0.012 0.000 0.230 165 L C 2.005 178.936 176.870 0.101 0.000 1.123 165 L CA -0.017 54.856 54.840 0.054 0.000 0.900 165 L CB 0.078 42.137 42.059 0.001 0.000 1.146 165 L HN 0.331 nan 8.230 nan 0.000 0.484 166 S N -1.602 114.140 115.700 0.070 0.000 2.561 166 S HA -0.029 4.448 4.470 0.012 0.000 0.225 166 S C 1.151 175.810 174.600 0.098 0.000 0.977 166 S CA 0.417 58.663 58.200 0.077 0.000 0.926 166 S CB -0.064 63.170 63.200 0.057 0.000 0.769 166 S HN 0.324 nan 8.310 nan 0.000 0.533 167 S N 0.410 116.175 115.700 0.108 0.000 2.661 167 S HA 0.311 4.788 4.470 0.012 0.000 0.245 167 S C -0.554 174.134 174.600 0.147 0.000 1.117 167 S CA -0.753 57.518 58.200 0.118 0.000 1.091 167 S CB -0.503 62.764 63.200 0.112 0.000 0.887 167 S HN 0.544 nan 8.310 nan 0.000 0.491 168 Y N 2.701 123.040 120.300 0.065 0.000 2.425 168 Y HA 0.312 4.868 4.550 0.010 0.000 0.331 168 Y C 0.152 176.138 175.900 0.143 0.000 1.157 168 Y CA -1.199 56.957 58.100 0.092 0.000 1.372 168 Y CB 0.204 38.704 38.460 0.065 0.000 1.253 168 Y HN 0.420 nan 8.280 nan 0.000 0.536 169 Y N 5.996 125.896 120.300 -0.667 0.000 2.677 169 Y HA 0.215 4.771 4.550 0.008 0.000 0.335 169 Y C 0.851 176.626 175.900 -0.210 0.000 1.162 169 Y CA -0.289 57.581 58.100 -0.382 0.000 1.483 169 Y CB 0.547 38.777 38.460 -0.384 0.000 1.209 169 Y HN 0.776 nan 8.280 nan 0.000 0.528 170 A N 3.543 126.146 122.820 -0.361 0.000 2.119 170 A HA -0.036 4.291 4.320 0.012 0.000 0.217 170 A C 1.714 179.015 177.584 -0.472 0.000 1.153 170 A CA 1.378 53.262 52.037 -0.255 0.000 0.692 170 A CB -0.226 18.705 19.000 -0.115 0.000 0.799 170 A HN 0.630 nan 8.150 nan 0.000 0.458 171 S N -0.226 114.789 115.700 -1.141 0.000 2.574 171 S HA 0.207 4.684 4.470 0.012 0.000 0.242 171 S C 0.592 174.768 174.600 -0.707 0.000 0.982 171 S CA -0.041 57.640 58.200 -0.866 0.000 0.977 171 S CB -0.111 62.699 63.200 -0.649 0.000 0.814 171 S HN 0.501 nan 8.310 nan 0.000 0.464 172 S N 1.642 116.994 115.700 -0.579 0.000 2.573 172 S HA 0.128 4.606 4.470 0.012 0.000 0.277 172 S C 1.440 176.032 174.600 -0.013 0.000 1.346 172 S CA -0.248 57.941 58.200 -0.019 0.000 1.034 172 S CB 0.441 63.698 63.200 0.095 0.000 0.879 172 S HN 0.209 nan 8.310 nan 0.000 0.528 173 K N 1.956 122.344 120.400 -0.020 0.000 2.209 173 K HA -0.057 4.270 4.320 0.012 0.000 0.204 173 K C -0.333 175.946 176.600 -0.536 0.000 1.048 173 K CA 1.206 57.294 56.287 -0.332 0.000 0.940 173 K CB -0.201 31.951 32.500 -0.581 0.000 0.729 173 K HN 0.657 nan 8.250 nan 0.000 0.451 174 Y N 1.271 121.694 120.300 0.204 0.000 2.393 174 Y HA 0.176 4.733 4.550 0.011 0.000 0.341 174 Y C 0.302 176.378 175.900 0.293 0.000 0.988 174 Y CA -1.367 56.892 58.100 0.264 0.000 1.078 174 Y CB 1.218 39.884 38.460 0.344 0.000 1.203 174 Y HN -0.011 nan 8.280 nan 0.000 0.453 175 E N 2.560 122.955 120.200 0.324 0.000 2.248 175 E HA 0.500 4.857 4.350 0.012 0.000 0.272 175 E C -1.011 175.657 176.600 0.113 0.000 1.008 175 E CA -0.779 55.742 56.400 0.202 0.000 0.856 175 E CB 1.492 31.262 29.700 0.116 0.000 1.120 175 E HN 0.376 nan 8.360 nan 0.000 0.397 176 I N 3.481 123.984 120.570 -0.111 0.000 2.342 176 I HA 0.055 4.233 4.170 0.012 0.000 0.291 176 I C 0.956 177.043 176.117 -0.049 0.000 1.010 176 I CA -0.374 60.843 61.300 -0.138 0.000 1.308 176 I CB 0.901 38.657 38.000 -0.407 0.000 1.400 176 I HN 0.759 nan 8.210 nan 0.000 0.488 177 L N 4.359 125.588 121.223 0.011 0.000 2.253 177 L HA 0.077 4.424 4.340 0.012 0.000 0.205 177 L C 0.668 177.532 176.870 -0.010 0.000 1.078 177 L CA 0.549 55.391 54.840 0.002 0.000 0.805 177 L CB -0.123 41.942 42.059 0.011 0.000 0.963 177 L HN 0.803 nan 8.230 nan 0.000 0.459 178 S N -1.058 114.638 115.700 -0.007 0.000 2.565 178 S HA 0.758 5.235 4.470 0.012 0.000 0.274 178 S C -1.127 173.462 174.600 -0.018 0.000 1.144 178 S CA -0.398 57.793 58.200 -0.016 0.000 0.849 178 S CB 2.210 65.407 63.200 -0.006 0.000 1.103 178 S HN 0.090 nan 8.310 nan 0.000 0.455 179 A N 1.733 124.535 122.820 -0.031 0.000 2.476 179 A HA 0.813 5.140 4.320 0.012 0.000 0.280 179 A C -0.179 177.385 177.584 -0.033 0.000 1.081 179 A CA -0.256 51.756 52.037 -0.041 0.000 0.753 179 A CB 0.913 19.873 19.000 -0.067 0.000 1.248 179 A HN 1.727 nan 8.150 nan 0.000 0.424 180 T N -0.134 114.400 114.554 -0.033 0.000 2.942 180 T HA 0.796 5.153 4.350 0.012 0.000 0.289 180 T C -0.614 174.068 174.700 -0.030 0.000 1.044 180 T CA -0.678 61.410 62.100 -0.021 0.000 1.023 180 T CB 1.648 70.508 68.868 -0.013 0.000 1.123 180 T HN 1.001 nan 8.240 nan 0.000 0.512 181 Q N 0.247 120.047 119.800 0.001 0.000 2.263 181 Q HA 0.618 4.966 4.340 0.012 0.000 0.266 181 Q C -1.696 174.324 176.000 0.035 0.000 1.002 181 Q CA -0.888 54.928 55.803 0.020 0.000 0.790 181 Q CB 1.976 30.776 28.738 0.105 0.000 1.272 181 Q HN 0.629 nan 8.270 nan 0.000 0.435 182 T N 2.036 116.606 114.554 0.027 0.000 2.928 182 T HA 0.363 4.721 4.350 0.012 0.000 0.296 182 T C -0.767 173.947 174.700 0.024 0.000 1.000 182 T CA -0.711 61.401 62.100 0.020 0.000 0.989 182 T CB 1.677 70.548 68.868 0.004 0.000 1.005 182 T HN 0.599 nan 8.240 nan 0.000 0.442 183 R N 2.521 123.037 120.500 0.026 0.000 2.623 183 R HA 0.261 4.608 4.340 0.012 0.000 0.271 183 R C -0.459 175.842 176.300 0.001 0.000 1.043 183 R CA 0.387 56.499 56.100 0.021 0.000 1.083 183 R CB 0.444 30.758 30.300 0.022 0.000 0.974 183 R HN 0.666 nan 8.270 nan 0.000 0.436 184 Q N 1.676 121.470 119.800 -0.011 0.000 2.511 184 Q HA 0.460 4.808 4.340 0.012 0.000 0.289 184 Q C -1.551 174.423 176.000 -0.044 0.000 1.021 184 Q CA -1.129 54.657 55.803 -0.028 0.000 0.785 184 Q CB 2.735 31.448 28.738 -0.042 0.000 1.472 184 Q HN 0.348 nan 8.270 nan 0.000 0.411 185 V N 1.438 121.319 119.914 -0.055 0.000 2.604 185 V HA 0.471 4.598 4.120 0.012 0.000 0.305 185 V C -0.719 175.310 176.094 -0.108 0.000 1.043 185 V CA -0.760 61.489 62.300 -0.086 0.000 0.888 185 V CB 1.755 33.535 31.823 -0.072 0.000 0.995 185 V HN 0.609 nan 8.190 nan 0.000 0.429 186 Q N 1.774 121.461 119.800 -0.189 0.000 2.451 186 Q HA 0.603 4.950 4.340 0.012 0.000 0.281 186 Q C -1.452 174.306 176.000 -0.403 0.000 1.099 186 Q CA -0.789 54.844 55.803 -0.283 0.000 0.806 186 Q CB 2.898 31.338 28.738 -0.497 0.000 1.419 186 Q HN 0.833 nan 8.270 nan 0.000 0.427 187 H N -0.288 118.564 119.070 -0.365 0.000 2.529 187 H HA 0.576 5.139 4.556 0.012 0.000 0.348 187 H C -0.982 174.033 175.328 -0.522 0.000 1.152 187 H CA -0.183 55.683 56.048 -0.303 0.000 1.202 187 H CB 1.005 30.690 29.762 -0.128 0.000 1.562 187 H HN 0.375 nan 8.280 nan 0.000 0.515 188 Y N -0.648 119.666 120.300 0.024 0.000 2.509 188 Y HA 0.144 4.701 4.550 0.012 0.000 0.341 188 Y C 1.606 177.473 175.900 -0.055 0.000 1.038 188 Y CA -0.736 57.306 58.100 -0.098 0.000 1.089 188 Y CB 1.926 40.195 38.460 -0.318 0.000 1.241 188 Y HN 0.730 nan 8.280 nan 0.000 0.468 189 S N -0.040 115.736 115.700 0.127 0.000 2.419 189 S HA -0.217 4.260 4.470 0.012 0.000 0.235 189 S C 1.884 176.508 174.600 0.041 0.000 1.019 189 S CA 1.805 60.040 58.200 0.059 0.000 0.982 189 S CB -0.836 62.385 63.200 0.035 0.000 0.789 189 S HN 0.905 nan 8.310 nan 0.000 0.490 190 C N 0.332 119.645 119.300 0.021 0.000 2.432 190 C HA 0.401 4.868 4.460 0.012 0.000 0.280 190 C C 1.076 176.094 174.990 0.047 0.000 1.353 190 C CA -0.888 58.133 59.018 0.006 0.000 1.766 190 C CB -2.071 25.636 27.740 -0.056 0.000 1.924 190 C HN 0.637 nan 8.230 nan 0.000 0.509 191 C N 0.387 119.743 119.300 0.092 0.000 2.783 191 C HA 0.487 4.954 4.460 0.012 0.000 0.312 191 C C -1.084 174.017 174.990 0.185 0.000 1.182 191 C CA -0.647 58.458 59.018 0.146 0.000 1.432 191 C CB 1.554 29.427 27.740 0.221 0.000 1.933 191 C HN 0.242 nan 8.230 nan 0.000 0.473 192 P HA -0.080 nan 4.420 nan 0.000 0.215 192 P C 0.044 177.496 177.300 0.253 0.000 1.157 192 P CA 1.366 64.589 63.100 0.205 0.000 0.863 192 P CB 0.202 32.001 31.700 0.165 0.000 0.787 193 E N 1.828 122.129 120.200 0.168 0.000 2.384 193 E HA 0.126 4.483 4.350 0.012 0.000 0.266 193 E C -2.037 174.400 176.600 -0.272 0.000 1.012 193 E CA -1.646 54.723 56.400 -0.052 0.000 0.901 193 E CB -0.649 28.975 29.700 -0.127 0.000 0.967 193 E HN 0.327 nan 8.360 nan 0.000 0.435 194 P HA 0.082 nan 4.420 nan 0.000 0.276 194 P C -1.146 175.854 177.300 -0.501 0.000 1.244 194 P CA -0.123 62.515 63.100 -0.771 0.000 0.801 194 P CB 0.459 31.726 31.700 -0.722 0.000 1.006 195 Y N 0.402 120.478 120.300 -0.373 0.000 2.429 195 Y HA 0.384 4.941 4.550 0.012 0.000 0.342 195 Y C 0.566 176.392 175.900 -0.123 0.000 1.004 195 Y CA -1.061 56.958 58.100 -0.136 0.000 1.075 195 Y CB 1.601 40.131 38.460 0.117 0.000 1.214 195 Y HN 0.100 nan 8.280 nan 0.000 0.455 196 I N 2.998 123.591 120.570 0.037 0.000 2.359 196 I HA 0.256 4.433 4.170 0.012 0.000 0.294 196 I C -0.623 175.524 176.117 0.050 0.000 0.987 196 I CA -0.785 60.521 61.300 0.011 0.000 1.225 196 I CB 0.992 38.989 38.000 -0.006 0.000 1.366 196 I HN 0.696 nan 8.210 nan 0.000 0.466 197 D N 4.405 124.802 120.400 -0.005 0.000 2.547 197 D HA 0.561 5.208 4.640 0.012 0.000 0.231 197 D C -1.163 175.149 176.300 0.021 0.000 1.099 197 D CA -0.636 53.349 54.000 -0.025 0.000 0.901 197 D CB 2.124 42.809 40.800 -0.191 0.000 1.478 197 D HN 0.117 nan 8.370 nan 0.000 0.471 198 V N 1.520 121.488 119.914 0.089 0.000 2.347 198 V HA 0.384 4.511 4.120 0.012 0.000 0.280 198 V C -0.421 175.734 176.094 0.102 0.000 1.021 198 V CA -0.813 61.559 62.300 0.119 0.000 0.847 198 V CB 0.897 32.848 31.823 0.214 0.000 0.990 198 V HN 0.617 nan 8.190 nan 0.000 0.444 199 N N 4.535 123.246 118.700 0.019 0.000 2.419 199 N HA 0.303 5.050 4.740 0.012 0.000 0.264 199 N C -0.694 174.773 175.510 -0.072 0.000 1.031 199 N CA -0.260 52.765 53.050 -0.042 0.000 0.951 199 N CB 1.089 39.546 38.487 -0.050 0.000 1.101 199 N HN 0.690 nan 8.380 nan 0.000 0.488 200 L N 4.674 125.807 121.223 -0.151 0.000 2.295 200 L HA 0.324 4.671 4.340 0.012 0.000 0.288 200 L C -0.787 175.987 176.870 -0.160 0.000 1.079 200 L CA -0.611 54.087 54.840 -0.236 0.000 0.830 200 L CB 0.406 42.221 42.059 -0.407 0.000 1.200 200 L HN 0.302 nan 8.230 nan 0.000 0.438 201 V N 5.873 125.732 119.914 -0.091 0.000 2.407 201 V HA 0.305 4.432 4.120 0.012 0.000 0.278 201 V C 0.069 176.152 176.094 -0.018 0.000 1.037 201 V CA -0.490 61.788 62.300 -0.038 0.000 0.900 201 V CB 1.661 33.475 31.823 -0.014 0.000 0.983 201 V HN 0.405 nan 8.190 nan 0.000 0.459 202 V N 5.539 125.476 119.914 0.038 0.000 2.483 202 V HA 0.438 4.566 4.120 0.012 0.000 0.297 202 V C -0.119 176.101 176.094 0.210 0.000 1.027 202 V CA -0.957 61.388 62.300 0.076 0.000 0.855 202 V CB 1.758 33.613 31.823 0.055 0.000 0.995 202 V HN 0.812 nan 8.190 nan 0.000 0.424 203 K N 5.181 125.678 120.400 0.162 0.000 2.185 203 K HA 0.805 5.132 4.320 0.012 0.000 0.269 203 K C -0.960 175.785 176.600 0.243 0.000 0.987 203 K CA -0.345 56.043 56.287 0.168 0.000 0.865 203 K CB 1.670 34.199 32.500 0.049 0.000 1.090 203 K HN 0.654 nan 8.250 nan 0.000 0.450 204 F N -0.320 119.627 119.950 -0.004 0.000 2.686 204 F HA 0.648 5.183 4.527 0.012 0.000 0.311 204 F C -1.360 174.484 175.800 0.073 0.000 1.128 204 F CA -1.350 56.665 58.000 0.024 0.000 0.946 204 F CB 1.343 40.357 39.000 0.023 0.000 1.336 204 F HN 0.475 nan 8.300 nan 0.000 0.457 205 R N 0.168 120.798 120.500 0.216 0.000 2.680 205 R HA 0.458 4.805 4.340 0.012 0.000 0.269 205 R C -1.791 174.679 176.300 0.283 0.000 1.026 205 R CA -1.054 55.126 56.100 0.134 0.000 0.889 205 R CB 1.701 32.016 30.300 0.025 0.000 1.241 205 R HN 0.734 nan 8.270 nan 0.000 0.463 206 E N 1.869 122.193 120.200 0.207 0.000 2.493 206 E HA -0.047 4.310 4.350 0.012 0.000 0.255 206 E C -0.405 176.199 176.600 0.006 0.000 0.999 206 E CA 0.177 56.608 56.400 0.052 0.000 0.934 206 E CB 0.616 30.322 29.700 0.009 0.000 0.940 206 E HN 0.233 nan 8.360 nan 0.000 0.473 207 R N 3.560 124.037 120.500 -0.040 0.000 2.486 207 R HA -0.004 4.343 4.340 0.012 0.000 0.303 207 R C 0.009 176.289 176.300 -0.033 0.000 0.958 207 R CA 0.948 57.034 56.100 -0.023 0.000 1.077 207 R CB 0.285 30.558 30.300 -0.045 0.000 0.921 207 R HN 0.484 nan 8.270 nan 0.000 0.406 208 R N 0.000 120.491 120.500 -0.015 0.000 2.786 208 R HA 0.000 4.347 4.340 0.012 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535