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 1k4r_1_C DATA FIRST_RESID 1 DATA SEQUENCE SRcTHLENRD FVTGTQGTTR VTLVLELGGc VTITAEGKPS MDVWLDAIYQ DATA SEQUENCE ENPAKTREYc LHAKLSDTKV AARcPTMGPA TLAEEHQGGT VcKRDQSDRG DATA SEQUENCE WGNHcGLFGK GSIVAcVKAA cEAKKKATGH VYDANKIVYT VKVEPHTGDY DATA SEQUENCE VAANETHSGR KTASFTISSE KTILTMGEYG DVSLLcRVAS GVDLAQTVIL DATA SEQUENCE ELDKTVEHLP TAWQVHRDWF NDLALPWKHE GAQNWNNAER LVEFGAPHAV DATA SEQUENCE KMDVYNLGDQ TGVLLKALAG VPVAHIEGTK YHLKSGHVTc EVGLEKLKMK DATA SEQUENCE GLTYTMcDKT KFTWKRAPTD SGHDTVVMEV TFSGTKPcRI PVRAVAHGSP DATA SEQUENCE DVNVAMLITP NPTIENNGGG FIEMQLPPGD NIIYVGELSH QWFQK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.237 174.600 -0.606 0.000 1.055 1 S CA 0.000 57.933 58.200 -0.444 0.000 1.107 1 S CB 0.000 62.982 63.200 -0.363 0.000 0.593 2 R N 1.836 121.956 120.500 -0.634 0.000 2.103 2 R HA -0.093 4.247 4.340 0.000 0.000 0.242 2 R C 1.827 177.638 176.300 -0.815 0.000 1.142 2 R CA 2.508 58.066 56.100 -0.903 0.000 0.960 2 R CB -1.201 28.637 30.300 -0.769 0.000 0.858 2 R HN 0.808 nan 8.270 nan 0.000 0.439 3 c N 0.231 118.509 118.600 -0.535 0.000 2.409 3 c HA -0.079 4.491 4.570 0.000 0.000 0.284 3 c C 2.595 176.516 174.090 -0.281 0.000 1.354 3 c CA 1.466 57.549 56.329 -0.410 0.000 1.787 3 c CB -1.380 40.916 42.510 -0.357 0.000 1.900 3 c HN 0.675 nan 8.230 nan 0.000 0.520 4 T N -2.848 111.582 114.554 -0.207 0.000 3.072 4 T HA -0.110 4.240 4.350 0.000 0.000 0.266 4 T C 1.162 175.977 174.700 0.192 0.000 1.127 4 T CA 1.155 63.305 62.100 0.083 0.000 1.107 4 T CB -0.803 68.187 68.868 0.202 0.000 0.910 4 T HN 0.730 nan 8.240 nan 0.000 0.513 5 H N 0.765 119.825 119.070 -0.017 0.000 2.502 5 H HA 0.331 4.887 4.556 0.000 0.000 0.283 5 H C 0.754 176.065 175.328 -0.028 0.000 1.015 5 H CA 0.059 56.085 56.048 -0.036 0.000 1.298 5 H CB 0.002 29.684 29.762 -0.132 0.000 1.411 5 H HN 0.445 nan 8.280 nan 0.000 0.556 6 L N -1.660 119.621 121.223 0.096 0.000 2.303 6 L HA 0.386 4.726 4.340 0.000 0.000 0.266 6 L C 1.048 178.012 176.870 0.158 0.000 1.011 6 L CA -0.822 54.057 54.840 0.065 0.000 0.818 6 L CB 1.790 43.836 42.059 -0.022 0.000 1.326 6 L HN -0.130 nan 8.230 nan 0.000 0.435 7 E N 0.566 120.828 120.200 0.103 0.000 2.122 7 E HA -0.100 4.250 4.350 0.000 0.000 0.190 7 E C 0.292 177.000 176.600 0.181 0.000 0.977 7 E CA 0.292 56.764 56.400 0.120 0.000 0.820 7 E CB 0.330 30.053 29.700 0.038 0.000 0.770 7 E HN 0.724 nan 8.360 nan 0.000 0.462 8 N N 1.377 120.133 118.700 0.094 0.000 2.508 8 N HA 0.019 4.759 4.740 0.000 0.000 0.253 8 N C -1.320 174.193 175.510 0.004 0.000 1.145 8 N CA 0.153 53.237 53.050 0.057 0.000 0.973 8 N CB 0.175 38.679 38.487 0.028 0.000 1.305 8 N HN 0.064 nan 8.380 nan 0.000 0.506 9 R N 2.195 122.686 120.500 -0.014 0.000 2.621 9 R HA 0.393 4.733 4.340 0.000 0.000 0.284 9 R C -1.593 174.593 176.300 -0.189 0.000 0.998 9 R CA -0.624 55.344 56.100 -0.220 0.000 0.895 9 R CB 1.182 31.129 30.300 -0.588 0.000 1.195 9 R HN 0.341 nan 8.270 nan 0.000 0.450 10 D N 2.808 123.066 120.400 -0.236 0.000 2.340 10 D HA 0.365 5.005 4.640 0.000 0.000 0.240 10 D C -1.070 175.075 176.300 -0.259 0.000 1.001 10 D CA -0.120 53.813 54.000 -0.112 0.000 0.888 10 D CB 1.597 42.380 40.800 -0.028 0.000 1.310 10 D HN 0.281 nan 8.370 nan 0.000 0.474 11 F N 0.453 120.389 119.950 -0.023 0.000 2.467 11 F HA 0.391 4.918 4.527 0.000 0.000 0.336 11 F C 0.100 175.889 175.800 -0.018 0.000 1.123 11 F CA -0.800 57.186 58.000 -0.024 0.000 0.964 11 F CB 1.823 40.809 39.000 -0.022 0.000 1.136 11 F HN -0.128 nan 8.300 nan 0.000 0.447 12 V N 2.277 122.265 119.914 0.124 0.000 2.495 12 V HA 0.599 4.719 4.120 0.000 0.000 0.298 12 V C -0.397 175.734 176.094 0.060 0.000 1.031 12 V CA -0.522 61.819 62.300 0.069 0.000 0.871 12 V CB 2.162 34.001 31.823 0.026 0.000 0.988 12 V HN 0.766 nan 8.190 nan 0.000 0.432 13 T N 3.449 118.028 114.554 0.043 0.000 2.879 13 T HA 0.672 5.022 4.350 0.000 0.000 0.290 13 T C -0.090 174.614 174.700 0.007 0.000 0.993 13 T CA -0.164 61.950 62.100 0.024 0.000 0.975 13 T CB 1.045 69.926 68.868 0.022 0.000 0.981 13 T HN 0.952 nan 8.240 nan 0.000 0.439 14 G N 3.301 112.100 108.800 -0.001 0.000 2.343 14 G HA2 0.536 4.496 3.960 0.000 0.000 0.319 14 G HA3 0.536 4.496 3.960 0.000 0.000 0.319 14 G C 0.552 175.448 174.900 -0.007 0.000 1.126 14 G CA -0.376 44.721 45.100 -0.005 0.000 0.889 14 G HN 0.905 nan 8.290 nan 0.000 0.457 15 T N 0.113 114.663 114.554 -0.006 0.000 3.204 15 T HA 0.376 4.726 4.350 0.000 0.000 0.312 15 T C 0.573 175.269 174.700 -0.008 0.000 1.254 15 T CA -0.368 61.727 62.100 -0.008 0.000 0.913 15 T CB 0.097 68.961 68.868 -0.007 0.000 2.143 15 T HN 0.440 nan 8.240 nan 0.000 0.569 16 Q N 0.512 120.308 119.800 -0.007 0.000 2.297 16 Q HA 0.430 4.770 4.340 0.000 0.000 0.267 16 Q C 1.171 177.168 176.000 -0.006 0.000 1.006 16 Q CA 1.236 57.035 55.803 -0.007 0.000 0.896 16 Q CB -0.060 28.675 28.738 -0.006 0.000 1.186 16 Q HN 1.151 nan 8.270 nan 0.000 0.392 17 G N 2.706 111.502 108.800 -0.006 0.000 2.320 17 G HA2 -0.281 3.679 3.960 0.000 0.000 0.242 17 G HA3 -0.281 3.679 3.960 0.000 0.000 0.242 17 G C 0.201 175.098 174.900 -0.006 0.000 1.033 17 G CA 0.207 45.304 45.100 -0.005 0.000 0.620 17 G HN 0.711 nan 8.290 nan 0.000 0.517 18 T N 1.726 116.276 114.554 -0.006 0.000 2.736 18 T HA 0.386 4.736 4.350 0.000 0.000 0.275 18 T C 1.234 175.930 174.700 -0.007 0.000 0.962 18 T CA 1.345 63.441 62.100 -0.007 0.000 1.214 18 T CB 1.200 70.064 68.868 -0.007 0.000 0.904 18 T HN 0.422 nan 8.240 nan 0.000 0.529 19 T N 2.991 117.541 114.554 -0.007 0.000 2.990 19 T HA 0.226 4.576 4.350 0.000 0.000 0.249 19 T C 0.776 175.471 174.700 -0.007 0.000 1.039 19 T CA -0.008 62.088 62.100 -0.006 0.000 1.036 19 T CB 0.253 69.119 68.868 -0.005 0.000 0.994 19 T HN 0.429 nan 8.240 nan 0.000 0.489 20 R N 0.450 120.945 120.500 -0.009 0.000 2.711 20 R HA 0.709 5.049 4.340 0.000 0.000 0.284 20 R C -1.931 174.361 176.300 -0.013 0.000 0.968 20 R CA -0.483 55.610 56.100 -0.012 0.000 0.924 20 R CB 2.033 32.325 30.300 -0.013 0.000 1.162 20 R HN 0.085 nan 8.270 nan 0.000 0.465 21 V N 2.427 122.331 119.914 -0.016 0.000 2.686 21 V HA 0.387 4.507 4.120 0.000 0.000 0.306 21 V C -0.812 175.268 176.094 -0.023 0.000 1.065 21 V CA -0.728 61.562 62.300 -0.016 0.000 0.894 21 V CB 2.385 34.200 31.823 -0.014 0.000 1.004 21 V HN 0.845 nan 8.190 nan 0.000 0.424 22 T N 6.782 121.323 114.554 -0.022 0.000 2.749 22 T HA 0.735 5.085 4.350 0.000 0.000 0.287 22 T C -0.422 174.264 174.700 -0.024 0.000 0.970 22 T CA -0.194 61.888 62.100 -0.029 0.000 0.980 22 T CB 0.548 69.398 68.868 -0.028 0.000 0.924 22 T HN 0.374 nan 8.240 nan 0.000 0.456 23 L N 2.363 123.568 121.223 -0.029 0.000 2.341 23 L HA 0.751 5.091 4.340 0.000 0.000 0.267 23 L C -0.612 176.248 176.870 -0.015 0.000 1.009 23 L CA -1.391 53.438 54.840 -0.017 0.000 0.819 23 L CB 2.033 44.084 42.059 -0.014 0.000 1.323 23 L HN 0.265 nan 8.230 nan 0.000 0.425 24 V N 3.353 123.268 119.914 0.001 0.000 2.293 24 V HA 0.355 4.475 4.120 0.000 0.000 0.275 24 V C 0.024 176.144 176.094 0.043 0.000 1.021 24 V CA -0.298 62.014 62.300 0.020 0.000 0.815 24 V CB 1.270 33.097 31.823 0.006 0.000 1.025 24 V HN 0.464 nan 8.190 nan 0.000 0.448 25 L N 5.782 127.040 121.223 0.060 0.000 2.305 25 L HA 0.576 4.916 4.340 0.000 0.000 0.281 25 L C 0.434 177.385 176.870 0.135 0.000 1.085 25 L CA -0.150 54.742 54.840 0.086 0.000 0.813 25 L CB 1.034 43.138 42.059 0.075 0.000 1.157 25 L HN 0.723 nan 8.230 nan 0.000 0.436 26 E N 3.077 123.355 120.200 0.130 0.000 2.266 26 E HA 0.408 4.758 4.350 0.000 0.000 0.268 26 E C -1.125 175.555 176.600 0.132 0.000 0.879 26 E CA -1.166 55.323 56.400 0.148 0.000 0.762 26 E CB 2.297 32.070 29.700 0.121 0.000 1.199 26 E HN 0.184 nan 8.360 nan 0.000 0.422 27 L N 2.401 123.699 121.223 0.125 0.000 2.559 27 L HA 0.195 4.535 4.340 0.000 0.000 0.274 27 L C 1.350 178.270 176.870 0.084 0.000 1.205 27 L CA 2.346 57.251 54.840 0.109 0.000 0.907 27 L CB 0.105 42.212 42.059 0.080 0.000 1.153 27 L HN 1.032 nan 8.230 nan 0.000 0.490 28 G N 2.327 111.174 108.800 0.078 0.000 2.176 28 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 28 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 28 G C 0.466 175.379 174.900 0.022 0.000 0.979 28 G CA 0.085 45.206 45.100 0.036 0.000 0.641 28 G HN 1.138 nan 8.290 nan 0.000 0.530 29 G N -1.779 107.050 108.800 0.047 0.000 2.705 29 G HA2 0.641 4.601 3.960 0.000 0.000 0.299 29 G HA3 0.641 4.601 3.960 0.000 0.000 0.299 29 G C -0.603 174.306 174.900 0.014 0.000 1.315 29 G CA -0.026 45.089 45.100 0.025 0.000 1.045 29 G HN 1.332 nan 8.290 nan 0.000 0.517 30 c N -0.708 117.877 118.600 -0.025 0.000 3.113 30 c HA 0.587 5.157 4.570 0.000 0.000 0.376 30 c C -1.112 172.928 174.090 -0.082 0.000 1.077 30 c CA -0.439 55.865 56.329 -0.041 0.000 1.253 30 c CB 0.699 43.076 42.510 -0.222 0.000 1.637 30 c HN 0.618 nan 8.230 nan 0.000 0.535 31 V N 4.725 124.628 119.914 -0.018 0.000 2.448 31 V HA 0.547 4.667 4.120 0.000 0.000 0.295 31 V C 0.272 176.306 176.094 -0.100 0.000 1.025 31 V CA -0.207 62.044 62.300 -0.083 0.000 0.859 31 V CB 2.044 33.858 31.823 -0.016 0.000 0.988 31 V HN 0.904 nan 8.190 nan 0.000 0.431 32 T N 6.398 120.812 114.554 -0.233 0.000 2.749 32 T HA 0.602 4.952 4.350 0.000 0.000 0.287 32 T C -0.138 174.520 174.700 -0.070 0.000 0.970 32 T CA -0.011 61.996 62.100 -0.155 0.000 0.980 32 T CB 0.369 69.069 68.868 -0.281 0.000 0.924 32 T HN 0.392 nan 8.240 nan 0.000 0.456 33 I N 4.135 124.672 120.570 -0.055 0.000 2.336 33 I HA 0.406 4.576 4.170 0.000 0.000 0.292 33 I C 0.694 176.761 176.117 -0.083 0.000 0.991 33 I CA -0.687 60.587 61.300 -0.042 0.000 1.227 33 I CB 1.472 39.448 38.000 -0.040 0.000 1.366 33 I HN 0.606 nan 8.210 nan 0.000 0.466 34 T N 2.708 117.239 114.554 -0.039 0.000 2.893 34 T HA 0.903 5.253 4.350 0.000 0.000 0.291 34 T C -0.667 174.013 174.700 -0.035 0.000 1.028 34 T CA -0.862 61.203 62.100 -0.059 0.000 0.995 34 T CB 2.279 71.132 68.868 -0.024 0.000 1.051 34 T HN 0.778 nan 8.240 nan 0.000 0.470 35 A N 1.817 124.613 122.820 -0.040 0.000 2.566 35 A HA 0.621 4.941 4.320 0.000 0.000 0.297 35 A C -0.652 176.918 177.584 -0.023 0.000 1.059 35 A CA -1.002 51.020 52.037 -0.025 0.000 0.691 35 A CB 0.944 19.931 19.000 -0.022 0.000 1.282 35 A HN 0.888 nan 8.150 nan 0.000 0.401 36 E N 0.619 120.809 120.200 -0.017 0.000 2.558 36 E HA 0.311 4.661 4.350 0.000 0.000 0.255 36 E C 1.276 177.869 176.600 -0.012 0.000 0.968 36 E CA 1.462 57.853 56.400 -0.015 0.000 0.939 36 E CB 0.277 29.970 29.700 -0.012 0.000 0.921 36 E HN 1.777 nan 8.360 nan 0.000 0.477 37 G N 2.921 111.715 108.800 -0.011 0.000 2.168 37 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 37 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 37 G C -0.035 174.866 174.900 0.001 0.000 0.977 37 G CA 0.232 45.328 45.100 -0.006 0.000 0.659 37 G HN 0.335 nan 8.290 nan 0.000 0.533 38 K N 0.585 120.984 120.400 -0.003 0.000 2.318 38 K HA 0.536 4.856 4.320 0.000 0.000 0.249 38 K C -2.582 174.016 176.600 -0.004 0.000 0.942 38 K CA -2.124 54.165 56.287 0.004 0.000 0.808 38 K CB 2.589 35.084 32.500 -0.009 0.000 1.189 38 K HN 0.081 nan 8.250 nan 0.000 0.428 39 P HA 0.112 nan 4.420 nan 0.000 0.275 39 P C -0.411 176.818 177.300 -0.118 0.000 1.227 39 P CA -0.222 62.870 63.100 -0.013 0.000 0.781 39 P CB 0.695 32.418 31.700 0.038 0.000 0.906 40 S N 2.741 118.319 115.700 -0.203 0.000 2.585 40 S HA 0.393 4.863 4.470 0.000 0.000 0.273 40 S C 0.449 174.843 174.600 -0.343 0.000 1.339 40 S CA -0.062 57.904 58.200 -0.390 0.000 1.028 40 S CB -0.046 62.689 63.200 -0.776 0.000 0.906 40 S HN 0.401 nan 8.310 nan 0.000 0.528 41 M N 2.464 121.922 119.600 -0.236 0.000 2.393 41 M HA 0.403 4.883 4.480 0.000 0.000 0.299 41 M C -1.426 174.907 176.300 0.056 0.000 1.103 41 M CA -0.757 54.519 55.300 -0.041 0.000 0.910 41 M CB 1.989 34.557 32.600 -0.053 0.000 1.659 41 M HN 0.409 nan 8.290 nan 0.000 0.445 42 D N 2.080 122.576 120.400 0.161 0.000 2.233 42 D HA 0.649 5.289 4.640 0.000 0.000 0.240 42 D C -0.875 175.580 176.300 0.258 0.000 1.074 42 D CA -0.031 54.087 54.000 0.196 0.000 0.838 42 D CB 1.826 42.728 40.800 0.170 0.000 1.124 42 D HN 0.209 nan 8.370 nan 0.000 0.475 43 V N 3.159 123.221 119.914 0.246 0.000 2.789 43 V HA 0.754 4.874 4.120 0.000 0.000 0.311 43 V C -0.927 175.374 176.094 0.345 0.000 1.073 43 V CA -0.960 61.441 62.300 0.169 0.000 0.921 43 V CB 1.722 33.567 31.823 0.037 0.000 1.009 43 V HN 0.677 nan 8.190 nan 0.000 0.426 44 W N 3.898 125.191 121.300 -0.013 0.000 3.363 44 W HA 0.738 5.398 4.660 0.000 0.000 0.306 44 W C -1.983 174.557 176.519 0.036 0.000 1.253 44 W CA -1.245 56.099 57.345 -0.002 0.000 1.195 44 W CB 1.279 30.728 29.460 -0.019 0.000 1.366 44 W HN 0.521 nan 8.180 nan 0.000 0.551 45 L N 3.308 124.659 121.223 0.213 0.000 2.315 45 L HA 0.279 4.619 4.340 0.000 0.000 0.283 45 L C 0.496 177.501 176.870 0.226 0.000 1.089 45 L CA 0.933 55.860 54.840 0.145 0.000 0.833 45 L CB 0.743 42.899 42.059 0.162 0.000 1.170 45 L HN 0.763 nan 8.230 nan 0.000 0.442 46 D N 3.269 123.752 120.400 0.138 0.000 2.277 46 D HA 0.381 5.021 4.640 0.000 0.000 0.209 46 D C -0.100 176.315 176.300 0.193 0.000 0.970 46 D CA 0.994 55.129 54.000 0.224 0.000 0.874 46 D CB 0.553 41.430 40.800 0.128 0.000 0.982 46 D HN 0.705 nan 8.370 nan 0.000 0.504 47 A N -0.487 122.435 122.820 0.170 0.000 2.608 47 A HA 0.639 4.959 4.320 0.000 0.000 0.292 47 A C -1.716 175.915 177.584 0.078 0.000 1.066 47 A CA -0.652 51.518 52.037 0.221 0.000 0.676 47 A CB 1.025 20.259 19.000 0.391 0.000 1.277 47 A HN 0.077 nan 8.150 nan 0.000 0.413 48 I N 1.723 122.306 120.570 0.020 0.000 2.534 48 I HA 0.580 4.750 4.170 0.000 0.000 0.286 48 I C -1.027 174.997 176.117 -0.154 0.000 1.094 48 I CA -0.468 60.609 61.300 -0.372 0.000 1.055 48 I CB 1.789 39.405 38.000 -0.640 0.000 1.225 48 I HN 0.855 nan 8.210 nan 0.000 0.435 49 Y N 3.663 123.774 120.300 -0.316 0.000 2.750 49 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 49 Y C -1.605 174.248 175.900 -0.079 0.000 1.252 49 Y CA -1.018 56.938 58.100 -0.241 0.000 1.064 49 Y CB 1.448 39.548 38.460 -0.600 0.000 1.321 49 Y HN 0.533 nan 8.280 nan 0.000 0.451 50 Q N 1.221 121.191 119.800 0.282 0.000 2.331 50 Q HA 0.370 4.710 4.340 0.000 0.000 0.272 50 Q C -1.659 174.521 176.000 0.299 0.000 1.062 50 Q CA -0.722 55.211 55.803 0.216 0.000 0.806 50 Q CB 2.485 31.410 28.738 0.313 0.000 1.312 50 Q HN 0.851 nan 8.270 nan 0.000 0.431 51 E N 2.709 123.052 120.200 0.238 0.000 2.313 51 E HA 0.141 4.491 4.350 0.000 0.000 0.276 51 E C -0.582 176.077 176.600 0.099 0.000 1.031 51 E CA -0.359 56.158 56.400 0.195 0.000 0.857 51 E CB 0.575 30.374 29.700 0.165 0.000 1.040 51 E HN 0.607 nan 8.360 nan 0.000 0.408 52 N N 2.051 120.799 118.700 0.079 0.000 2.705 52 N HA -0.120 4.620 4.740 0.000 0.000 0.255 52 N C -2.369 173.082 175.510 -0.098 0.000 1.008 52 N CA 0.338 53.378 53.050 -0.016 0.000 0.742 52 N CB -1.296 37.204 38.487 0.023 0.000 0.906 52 N HN 0.428 nan 8.380 nan 0.000 0.541 53 P HA 0.152 nan 4.420 nan 0.000 0.270 53 P C -0.007 177.208 177.300 -0.141 0.000 1.223 53 P CA -0.169 62.803 63.100 -0.213 0.000 0.785 53 P CB 0.613 32.056 31.700 -0.428 0.000 0.923 54 A N 2.590 125.350 122.820 -0.099 0.000 2.498 54 A HA 0.129 4.449 4.320 0.000 0.000 0.239 54 A C 0.405 177.922 177.584 -0.112 0.000 1.068 54 A CA 0.005 51.996 52.037 -0.077 0.000 0.766 54 A CB -0.327 18.638 19.000 -0.059 0.000 1.003 54 A HN 0.441 nan 8.150 nan 0.000 0.497 55 K N 1.445 121.772 120.400 -0.121 0.000 2.156 55 K HA 0.408 4.728 4.320 0.000 0.000 0.271 55 K C 0.704 177.229 176.600 -0.126 0.000 0.995 55 K CA -0.108 56.037 56.287 -0.235 0.000 0.890 55 K CB 1.344 33.719 32.500 -0.209 0.000 1.073 55 K HN 0.898 nan 8.250 nan 0.000 0.454 56 T N 0.163 114.638 114.554 -0.131 0.000 3.405 56 T HA 0.248 4.598 4.350 0.000 0.000 0.282 56 T C 0.644 175.389 174.700 0.074 0.000 1.198 56 T CA -0.682 61.424 62.100 0.010 0.000 0.959 56 T CB 0.058 68.949 68.868 0.039 0.000 2.368 56 T HN 0.419 nan 8.240 nan 0.000 0.519 57 R N 1.329 121.904 120.500 0.126 0.000 2.738 57 R HA 0.400 4.740 4.340 0.000 0.000 0.268 57 R C -0.043 176.283 176.300 0.042 0.000 1.062 57 R CA -0.052 56.048 56.100 0.001 0.000 1.158 57 R CB 0.208 30.291 30.300 -0.361 0.000 1.046 57 R HN 0.621 nan 8.270 nan 0.000 0.493 58 E N 0.761 120.953 120.200 -0.013 0.000 2.199 58 E HA 0.260 4.610 4.350 0.000 0.000 0.269 58 E C -1.302 175.409 176.600 0.184 0.000 0.899 58 E CA -0.548 55.933 56.400 0.136 0.000 0.772 58 E CB 1.517 31.307 29.700 0.150 0.000 1.155 58 E HN 0.334 nan 8.360 nan 0.000 0.408 59 Y N 0.331 120.863 120.300 0.388 0.000 2.509 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 59 Y C -0.194 175.816 175.900 0.183 0.000 1.038 59 Y CA -0.960 57.329 58.100 0.314 0.000 1.089 59 Y CB 1.546 40.054 38.460 0.080 0.000 1.241 59 Y HN 0.488 nan 8.280 nan 0.000 0.468 60 c N 4.661 123.285 118.600 0.040 0.000 2.295 60 c HA 0.475 5.045 4.570 0.000 0.000 0.331 60 c C 0.989 174.989 174.090 -0.151 0.000 1.280 60 c CA -0.497 55.605 56.329 -0.380 0.000 1.746 60 c CB -1.193 40.615 42.510 -1.169 0.000 2.328 60 c HN 0.995 nan 8.230 nan 0.000 0.521 61 L N 3.543 124.727 121.223 -0.066 0.000 2.477 61 L HA 0.271 4.611 4.340 0.000 0.000 0.220 61 L C 0.891 177.771 176.870 0.015 0.000 1.106 61 L CA 0.505 55.330 54.840 -0.025 0.000 0.851 61 L CB -0.291 41.775 42.059 0.012 0.000 0.994 61 L HN 0.760 nan 8.230 nan 0.000 0.462 62 H N 0.128 119.114 119.070 -0.139 0.000 3.240 62 H HA 0.474 5.030 4.556 0.000 0.000 0.326 62 H C -0.772 174.456 175.328 -0.167 0.000 1.015 62 H CA -0.720 55.255 56.048 -0.121 0.000 1.504 62 H CB 1.329 31.049 29.762 -0.071 0.000 1.754 62 H HN 0.075 nan 8.280 nan 0.000 0.505 63 A N 4.655 127.422 122.820 -0.089 0.000 2.425 63 A HA 0.196 4.516 4.320 0.000 0.000 0.249 63 A C -0.131 177.282 177.584 -0.285 0.000 1.084 63 A CA -0.336 51.567 52.037 -0.223 0.000 0.781 63 A CB 0.418 19.319 19.000 -0.164 0.000 1.019 63 A HN 0.731 nan 8.150 nan 0.000 0.490 64 K N 3.475 123.727 120.400 -0.247 0.000 2.334 64 K HA 0.546 4.866 4.320 0.000 0.000 0.265 64 K C -1.338 175.188 176.600 -0.125 0.000 1.039 64 K CA -0.243 55.922 56.287 -0.204 0.000 0.920 64 K CB 0.302 32.706 32.500 -0.159 0.000 1.160 64 K HN 0.700 nan 8.250 nan 0.000 0.451 65 L N 3.020 124.179 121.223 -0.107 0.000 2.322 65 L HA 0.518 4.858 4.340 0.000 0.000 0.279 65 L C -0.061 176.776 176.870 -0.054 0.000 1.036 65 L CA -0.612 54.182 54.840 -0.076 0.000 0.807 65 L CB 1.758 43.765 42.059 -0.088 0.000 1.226 65 L HN 0.798 nan 8.230 nan 0.000 0.433 66 S N -0.793 114.886 115.700 -0.036 0.000 2.615 66 S HA 0.441 4.911 4.470 0.000 0.000 0.269 66 S C -1.119 173.473 174.600 -0.013 0.000 1.161 66 S CA -0.892 57.294 58.200 -0.024 0.000 0.817 66 S CB 1.788 64.977 63.200 -0.019 0.000 1.131 66 S HN 0.676 nan 8.310 nan 0.000 0.467 67 D N 0.608 121.003 120.400 -0.008 0.000 2.697 67 D HA -0.099 4.541 4.640 0.000 0.000 0.238 67 D C -0.363 175.938 176.300 0.002 0.000 1.152 67 D CA 1.500 55.499 54.000 -0.002 0.000 0.666 67 D CB -1.983 38.817 40.800 0.001 0.000 1.037 67 D HN 0.740 nan 8.370 nan 0.000 0.423 68 T N 1.193 115.747 114.554 -0.000 0.000 2.867 68 T HA 0.197 4.547 4.350 0.000 0.000 0.297 68 T C 0.787 175.495 174.700 0.013 0.000 0.989 68 T CA 0.074 62.180 62.100 0.009 0.000 1.159 68 T CB 1.081 69.948 68.868 -0.003 0.000 0.928 68 T HN 0.093 nan 8.240 nan 0.000 0.538 69 K N 2.088 122.499 120.400 0.020 0.000 2.427 69 K HA 0.669 4.989 4.320 0.000 0.000 0.252 69 K C -1.275 175.330 176.600 0.009 0.000 0.931 69 K CA -0.870 55.423 56.287 0.010 0.000 0.793 69 K CB 2.483 34.984 32.500 0.002 0.000 1.211 69 K HN 0.285 nan 8.250 nan 0.000 0.426 70 V N 1.270 121.187 119.914 0.004 0.000 2.656 70 V HA 0.728 4.848 4.120 0.000 0.000 0.307 70 V C -0.965 175.124 176.094 -0.008 0.000 1.051 70 V CA -0.894 61.404 62.300 -0.003 0.000 0.893 70 V CB 1.770 33.599 31.823 0.010 0.000 0.999 70 V HN 0.916 nan 8.190 nan 0.000 0.426 71 A N 3.125 125.934 122.820 -0.018 0.000 2.374 71 A HA 0.997 5.317 4.320 0.000 0.000 0.305 71 A C -0.448 177.126 177.584 -0.016 0.000 1.053 71 A CA -0.210 51.817 52.037 -0.016 0.000 0.726 71 A CB 1.690 20.678 19.000 -0.021 0.000 1.229 71 A HN 1.554 nan 8.150 nan 0.000 0.431 72 A N 2.541 125.357 122.820 -0.007 0.000 2.449 72 A HA 0.907 5.227 4.320 0.000 0.000 0.302 72 A C -0.655 176.929 177.584 -0.000 0.000 1.048 72 A CA -0.744 51.291 52.037 -0.003 0.000 0.708 72 A CB 1.384 20.389 19.000 0.008 0.000 1.274 72 A HN 0.702 nan 8.150 nan 0.000 0.410 73 R N 0.394 120.894 120.500 -0.000 0.000 2.750 73 R HA 0.506 4.846 4.340 0.000 0.000 0.281 73 R C -0.776 175.527 176.300 0.005 0.000 0.972 73 R CA -0.436 55.666 56.100 0.002 0.000 0.912 73 R CB 1.384 31.685 30.300 0.000 0.000 1.187 73 R HN 0.812 nan 8.270 nan 0.000 0.464 74 c N 2.187 120.791 118.600 0.008 0.000 2.705 74 c HA 0.097 4.667 4.570 0.000 0.000 0.382 74 c C -0.677 173.420 174.090 0.011 0.000 1.322 74 c CA -1.058 55.276 56.329 0.008 0.000 2.290 74 c CB 0.314 42.831 42.510 0.011 0.000 2.650 74 c HN 0.569 nan 8.230 nan 0.000 0.695 75 P HA -0.135 nan 4.420 nan 0.000 0.217 75 P C 1.287 178.599 177.300 0.021 0.000 1.148 75 P CA 2.339 65.451 63.100 0.020 0.000 0.834 75 P CB -0.071 31.647 31.700 0.029 0.000 0.783 76 T N -6.551 108.017 114.554 0.023 0.000 3.040 76 T HA 0.154 4.504 4.350 0.000 0.000 0.250 76 T C 1.310 176.019 174.700 0.016 0.000 1.058 76 T CA 0.082 62.195 62.100 0.022 0.000 0.988 76 T CB -0.452 68.433 68.868 0.028 0.000 0.993 76 T HN -0.127 nan 8.240 nan 0.000 0.519 77 M N 1.901 121.509 119.600 0.013 0.000 2.628 77 M HA 0.307 4.787 4.480 0.000 0.000 0.232 77 M C 1.492 177.796 176.300 0.007 0.000 1.128 77 M CA 0.354 55.659 55.300 0.009 0.000 1.040 77 M CB -1.585 31.019 32.600 0.007 0.000 1.608 77 M HN 0.621 nan 8.290 nan 0.000 0.507 78 G N 1.423 110.227 108.800 0.007 0.000 2.741 78 G HA2 -0.165 3.795 3.960 0.000 0.000 0.222 78 G HA3 -0.165 3.795 3.960 0.000 0.000 0.222 78 G C -2.910 171.992 174.900 0.002 0.000 1.364 78 G CA -1.222 43.882 45.100 0.005 0.000 0.866 78 G HN 0.238 nan 8.290 nan 0.000 0.555 79 P HA 0.511 nan 4.420 nan 0.000 0.271 79 P C 0.100 177.397 177.300 -0.006 0.000 1.216 79 P CA 0.655 63.753 63.100 -0.004 0.000 0.776 79 P CB 1.013 32.713 31.700 -0.000 0.000 0.881 80 A N 2.690 125.501 122.820 -0.014 0.000 2.327 80 A HA 0.654 4.974 4.320 0.000 0.000 0.283 80 A C 0.245 177.815 177.584 -0.023 0.000 1.127 80 A CA 0.066 52.093 52.037 -0.017 0.000 0.810 80 A CB -0.002 18.983 19.000 -0.024 0.000 1.066 80 A HN 0.609 nan 8.150 nan 0.000 0.492 81 T N -0.401 114.142 114.554 -0.019 0.000 2.900 81 T HA 0.701 5.051 4.350 0.000 0.000 0.303 81 T C -0.854 173.829 174.700 -0.027 0.000 1.142 81 T CA -0.625 61.461 62.100 -0.023 0.000 1.007 81 T CB 0.889 69.765 68.868 0.012 0.000 1.156 81 T HN 0.524 nan 8.240 nan 0.000 0.490 82 L N 1.495 122.687 121.223 -0.052 0.000 2.401 82 L HA 0.696 5.036 4.340 0.000 0.000 0.266 82 L C 1.497 178.338 176.870 -0.047 0.000 0.991 82 L CA -1.350 53.463 54.840 -0.044 0.000 0.818 82 L CB 2.051 44.075 42.059 -0.058 0.000 1.321 82 L HN 0.965 nan 8.230 nan 0.000 0.413 83 A N 1.122 123.939 122.820 -0.004 0.000 1.972 83 A HA -0.153 4.167 4.320 0.000 0.000 0.219 83 A C 1.723 179.304 177.584 -0.005 0.000 1.169 83 A CA 1.553 53.610 52.037 0.033 0.000 0.635 83 A CB -0.283 18.738 19.000 0.035 0.000 0.810 83 A HN 0.877 nan 8.150 nan 0.000 0.446 84 E N 0.335 120.513 120.200 -0.037 0.000 2.204 84 E HA -0.159 4.191 4.350 0.000 0.000 0.195 84 E C 1.735 178.273 176.600 -0.104 0.000 0.990 84 E CA 1.217 57.590 56.400 -0.045 0.000 0.821 84 E CB -0.268 29.414 29.700 -0.030 0.000 0.750 84 E HN 0.744 nan 8.360 nan 0.000 0.477 85 E N -0.264 119.804 120.200 -0.220 0.000 2.267 85 E HA -0.177 4.173 4.350 0.000 0.000 0.197 85 E C 1.014 177.354 176.600 -0.433 0.000 0.998 85 E CA 0.831 57.016 56.400 -0.360 0.000 0.830 85 E CB -0.028 29.354 29.700 -0.529 0.000 0.751 85 E HN 0.476 nan 8.360 nan 0.000 0.491 86 H N -0.463 118.601 119.070 -0.011 0.000 2.652 86 H HA 0.218 4.774 4.556 0.000 0.000 0.274 86 H C 0.184 175.506 175.328 -0.010 0.000 1.021 86 H CA 0.091 56.133 56.048 -0.011 0.000 1.187 86 H CB 0.396 30.152 29.762 -0.011 0.000 1.505 86 H HN 0.149 nan 8.280 nan 0.000 0.530 87 Q N 0.375 120.205 119.800 0.051 0.000 2.230 87 Q HA 0.460 4.800 4.340 0.000 0.000 0.248 87 Q C 0.642 176.650 176.000 0.014 0.000 0.915 87 Q CA -0.679 55.144 55.803 0.033 0.000 0.900 87 Q CB 1.796 30.547 28.738 0.020 0.000 1.229 87 Q HN 0.255 nan 8.270 nan 0.000 0.439 88 G N -0.654 108.150 108.800 0.007 0.000 2.507 88 G HA2 0.437 4.397 3.960 0.000 0.000 0.271 88 G HA3 0.437 4.397 3.960 0.000 0.000 0.271 88 G C 0.565 175.466 174.900 0.001 0.000 1.189 88 G CA 0.018 45.115 45.100 -0.006 0.000 0.859 88 G HN 0.838 nan 8.290 nan 0.000 0.542 89 G N -0.716 108.089 108.800 0.008 0.000 2.141 89 G HA2 0.005 3.965 3.960 0.000 0.000 0.242 89 G HA3 0.005 3.965 3.960 0.000 0.000 0.242 89 G C 0.401 175.325 174.900 0.041 0.000 0.982 89 G CA 1.146 46.268 45.100 0.038 0.000 0.662 89 G HN 1.920 nan 8.290 nan 0.000 0.527 90 T N -2.959 111.612 114.554 0.029 0.000 2.906 90 T HA 0.751 5.101 4.350 0.000 0.000 0.295 90 T C -0.715 174.011 174.700 0.043 0.000 1.061 90 T CA -0.524 61.595 62.100 0.031 0.000 1.000 90 T CB 3.114 71.991 68.868 0.014 0.000 1.103 90 T HN 0.897 nan 8.240 nan 0.000 0.486 91 V N 1.172 121.132 119.914 0.078 0.000 2.487 91 V HA 0.636 4.756 4.120 0.000 0.000 0.298 91 V C -0.325 175.882 176.094 0.189 0.000 1.028 91 V CA -0.621 61.757 62.300 0.130 0.000 0.860 91 V CB 1.249 33.167 31.823 0.158 0.000 0.991 91 V HN 1.268 nan 8.190 nan 0.000 0.427 92 c N 3.945 122.584 118.600 0.065 0.000 2.889 92 c HA 0.736 5.306 4.570 0.000 0.000 0.307 92 c C -0.292 173.568 174.090 -0.383 0.000 1.251 92 c CA -1.187 55.068 56.329 -0.123 0.000 1.593 92 c CB 2.030 44.459 42.510 -0.134 0.000 2.104 92 c HN 0.914 nan 8.230 nan 0.000 0.476 93 K N 1.299 121.255 120.400 -0.739 0.000 2.507 93 K HA 0.516 4.836 4.320 0.000 0.000 0.251 93 K C -1.066 175.271 176.600 -0.439 0.000 0.943 93 K CA -0.418 55.453 56.287 -0.692 0.000 0.794 93 K CB 1.148 32.968 32.500 -1.134 0.000 1.188 93 K HN 0.752 nan 8.250 nan 0.000 0.428 94 R N 2.408 122.751 120.500 -0.262 0.000 2.407 94 R HA 0.345 4.685 4.340 0.000 0.000 0.303 94 R C -0.568 175.648 176.300 -0.139 0.000 0.981 94 R CA -0.740 55.257 56.100 -0.173 0.000 0.905 94 R CB 1.318 31.547 30.300 -0.119 0.000 1.099 94 R HN 0.644 nan 8.270 nan 0.000 0.459 95 D N 0.392 120.727 120.400 -0.108 0.000 3.057 95 D HA 0.241 4.881 4.640 0.000 0.000 0.328 95 D C -1.274 174.997 176.300 -0.048 0.000 1.317 95 D CA -0.459 53.496 54.000 -0.075 0.000 0.973 95 D CB 1.671 42.422 40.800 -0.082 0.000 1.424 95 D HN 0.358 nan 8.370 nan 0.000 0.569 96 Q N -0.004 119.777 119.800 -0.032 0.000 2.331 96 Q HA 0.564 4.904 4.340 0.000 0.000 0.272 96 Q C -1.159 174.838 176.000 -0.006 0.000 1.062 96 Q CA -0.794 55.000 55.803 -0.016 0.000 0.806 96 Q CB 2.339 31.072 28.738 -0.008 0.000 1.312 96 Q HN 0.444 nan 8.270 nan 0.000 0.431 97 S N 0.530 116.233 115.700 0.004 0.000 2.648 97 S HA 0.502 4.972 4.470 0.000 0.000 0.305 97 S C -0.707 173.908 174.600 0.026 0.000 1.094 97 S CA -1.008 57.204 58.200 0.020 0.000 0.983 97 S CB 1.621 64.840 63.200 0.030 0.000 1.101 97 S HN 0.404 nan 8.310 nan 0.000 0.514 98 D N 1.701 122.123 120.400 0.038 0.000 2.312 98 D HA 0.403 5.043 4.640 0.000 0.000 0.252 98 D C 0.043 176.359 176.300 0.027 0.000 1.150 98 D CA -0.135 53.889 54.000 0.040 0.000 0.870 98 D CB 0.636 41.468 40.800 0.052 0.000 1.153 98 D HN 0.305 nan 8.370 nan 0.000 0.457 99 R N 0.844 121.348 120.500 0.007 0.000 2.912 99 R HA 0.873 5.213 4.340 0.000 0.000 0.262 99 R C 0.367 176.581 176.300 -0.142 0.000 1.057 99 R CA -1.049 55.025 56.100 -0.042 0.000 0.981 99 R CB 1.957 32.239 30.300 -0.031 0.000 1.201 99 R HN 0.620 nan 8.270 nan 0.000 0.484 100 G N -0.689 107.931 108.800 -0.300 0.000 2.341 100 G HA2 0.157 4.117 3.960 0.000 0.000 0.299 100 G HA3 0.157 4.117 3.960 0.000 0.000 0.299 100 G C -0.706 173.831 174.900 -0.605 0.000 1.274 100 G CA -0.688 43.886 45.100 -0.876 0.000 0.853 100 G HN 0.393 nan 8.290 nan 0.000 0.493 101 W N 0.711 121.323 121.300 -1.147 0.000 2.374 101 W HA 0.059 4.719 4.660 0.000 0.000 0.288 101 W C 2.481 178.765 176.519 -0.391 0.000 1.218 101 W CA 1.497 58.542 57.345 -0.499 0.000 1.245 101 W CB -1.046 28.300 29.460 -0.190 0.000 1.126 101 W HN 0.706 nan 8.180 nan 0.000 0.545 102 G N 0.718 109.472 108.800 -0.078 0.000 2.462 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 102 G C 0.795 175.572 174.900 -0.205 0.000 1.121 102 G CA 1.267 46.312 45.100 -0.092 0.000 0.758 102 G HN 0.434 nan 8.290 nan 0.000 0.559 103 N N -1.974 116.608 118.700 -0.196 0.000 2.416 103 N HA 0.249 4.989 4.740 0.000 0.000 0.267 103 N C -0.150 175.343 175.510 -0.028 0.000 1.294 103 N CA -0.767 52.232 53.050 -0.085 0.000 0.891 103 N CB -0.118 38.371 38.487 0.003 0.000 1.238 103 N HN 0.349 nan 8.380 nan 0.000 0.508 104 H N -2.346 116.704 119.070 -0.033 0.000 2.880 104 H HA -0.153 4.403 4.556 0.000 0.000 0.304 104 H C -0.905 174.389 175.328 -0.055 0.000 1.259 104 H CA 0.343 56.361 56.048 -0.051 0.000 1.153 104 H CB -2.294 27.440 29.762 -0.046 0.000 1.395 104 H HN 0.471 nan 8.280 nan 0.000 0.420 105 c N -0.874 117.708 118.600 -0.030 0.000 2.493 105 c HA 0.595 5.165 4.570 0.000 0.000 0.326 105 c C 2.259 176.366 174.090 0.028 0.000 1.200 105 c CA 0.054 56.377 56.329 -0.011 0.000 1.739 105 c CB 1.550 44.039 42.510 -0.035 0.000 2.300 105 c HN 0.785 nan 8.230 nan 0.000 0.500 106 G N 1.178 110.009 108.800 0.052 0.000 2.408 106 G HA2 0.059 4.019 3.960 0.000 0.000 0.217 106 G HA3 0.059 4.019 3.960 0.000 0.000 0.217 106 G C 0.419 175.506 174.900 0.312 0.000 1.150 106 G CA 0.760 45.941 45.100 0.134 0.000 0.776 106 G HN 0.616 nan 8.290 nan 0.000 0.542 107 L N -0.491 120.832 121.223 0.167 0.000 2.334 107 L HA 0.541 4.881 4.340 0.000 0.000 0.270 107 L C -0.979 175.912 176.870 0.035 0.000 1.018 107 L CA -1.120 53.824 54.840 0.173 0.000 0.811 107 L CB 2.048 44.183 42.059 0.127 0.000 1.271 107 L HN -0.072 nan 8.230 nan 0.000 0.443 108 F N 0.720 120.668 119.950 -0.004 0.000 2.385 108 F HA 0.678 5.205 4.527 0.000 0.000 0.360 108 F C 0.742 176.530 175.800 -0.019 0.000 1.122 108 F CA -0.178 57.798 58.000 -0.040 0.000 1.090 108 F CB 1.383 40.308 39.000 -0.125 0.000 1.150 108 F HN 0.474 nan 8.300 nan 0.000 0.472 109 G N 2.577 111.443 108.800 0.109 0.000 2.341 109 G HA2 0.244 4.204 3.960 0.000 0.000 0.299 109 G HA3 0.244 4.204 3.960 0.000 0.000 0.299 109 G C -1.664 173.262 174.900 0.043 0.000 1.274 109 G CA -1.105 44.040 45.100 0.075 0.000 0.853 109 G HN 0.094 nan 8.290 nan 0.000 0.493 110 K N 0.362 120.782 120.400 0.033 0.000 2.276 110 K HA 0.574 4.894 4.320 0.000 0.000 0.283 110 K C 0.249 176.858 176.600 0.015 0.000 1.044 110 K CA -0.065 56.235 56.287 0.022 0.000 0.944 110 K CB 1.211 33.721 32.500 0.017 0.000 1.012 110 K HN 0.825 nan 8.250 nan 0.000 0.472 111 G N 0.406 109.212 108.800 0.011 0.000 2.482 111 G HA2 0.229 4.189 3.960 0.000 0.000 0.317 111 G HA3 0.229 4.189 3.960 0.000 0.000 0.317 111 G C -0.653 174.247 174.900 -0.000 0.000 1.241 111 G CA -0.482 44.621 45.100 0.006 0.000 0.967 111 G HN 0.429 nan 8.290 nan 0.000 0.482 112 S N 0.665 116.362 115.700 -0.004 0.000 2.549 112 S HA 0.486 4.956 4.470 0.000 0.000 0.279 112 S C -0.074 174.515 174.600 -0.019 0.000 1.321 112 S CA -0.400 57.791 58.200 -0.014 0.000 1.054 112 S CB 0.203 63.394 63.200 -0.014 0.000 0.899 112 S HN 0.618 nan 8.310 nan 0.000 0.497 113 I N 4.497 125.047 120.570 -0.033 0.000 2.722 113 I HA 0.723 4.893 4.170 0.000 0.000 0.295 113 I C -1.479 174.594 176.117 -0.073 0.000 1.161 113 I CA -0.733 60.543 61.300 -0.040 0.000 1.032 113 I CB 2.034 40.016 38.000 -0.029 0.000 1.244 113 I HN 0.554 nan 8.210 nan 0.000 0.421 114 V N 6.942 126.808 119.914 -0.080 0.000 2.733 114 V HA 0.929 5.049 4.120 0.000 0.000 0.306 114 V C -1.120 174.906 176.094 -0.113 0.000 1.084 114 V CA 0.001 62.227 62.300 -0.123 0.000 0.905 114 V CB 1.789 33.545 31.823 -0.112 0.000 1.010 114 V HN 0.910 nan 8.190 nan 0.000 0.424 115 A N 5.295 128.013 122.820 -0.170 0.000 2.386 115 A HA 0.911 5.231 4.320 0.000 0.000 0.311 115 A C -0.811 176.735 177.584 -0.063 0.000 1.068 115 A CA -0.423 51.567 52.037 -0.078 0.000 0.743 115 A CB 1.665 20.665 19.000 -0.001 0.000 1.258 115 A HN 1.081 nan 8.150 nan 0.000 0.429 116 c N 0.997 119.623 118.600 0.044 0.000 2.797 116 c HA 0.842 5.412 4.570 0.000 0.000 0.306 116 c C -0.281 173.874 174.090 0.108 0.000 1.207 116 c CA -0.542 55.836 56.329 0.082 0.000 1.507 116 c CB 1.346 43.860 42.510 0.006 0.000 2.028 116 c HN 0.999 nan 8.230 nan 0.000 0.475 117 V N 0.107 120.091 119.914 0.117 0.000 2.876 117 V HA 0.630 4.750 4.120 0.000 0.000 0.312 117 V C -0.822 175.292 176.094 0.033 0.000 1.085 117 V CA -0.949 61.381 62.300 0.050 0.000 0.945 117 V CB 1.587 33.412 31.823 0.003 0.000 1.017 117 V HN 0.809 nan 8.190 nan 0.000 0.428 118 K N 1.903 122.311 120.400 0.014 0.000 2.276 118 K HA 0.748 5.068 4.320 0.000 0.000 0.283 118 K C -0.138 176.466 176.600 0.006 0.000 1.044 118 K CA 0.137 56.433 56.287 0.016 0.000 0.944 118 K CB 1.509 34.017 32.500 0.013 0.000 1.012 118 K HN 1.083 nan 8.250 nan 0.000 0.472 119 A N 2.366 125.199 122.820 0.021 0.000 2.304 119 A HA 0.762 5.082 4.320 0.000 0.000 0.314 119 A C -0.838 176.773 177.584 0.045 0.000 1.187 119 A CA -0.439 51.598 52.037 0.000 0.000 0.810 119 A CB 1.171 20.168 19.000 -0.005 0.000 1.183 119 A HN 0.754 nan 8.150 nan 0.000 0.487 120 A N 0.850 123.663 122.820 -0.012 0.000 2.539 120 A HA 0.813 5.133 4.320 0.000 0.000 0.272 120 A C -0.689 176.791 177.584 -0.173 0.000 1.286 120 A CA -0.433 51.636 52.037 0.053 0.000 0.792 120 A CB 0.724 19.773 19.000 0.083 0.000 1.355 120 A HN 1.490 nan 8.150 nan 0.000 0.472 121 c N 0.243 118.788 118.600 -0.093 0.000 2.507 121 c HA 0.649 5.219 4.570 0.000 0.000 0.319 121 c C -0.285 173.751 174.090 -0.090 0.000 1.208 121 c CA -0.654 55.532 56.329 -0.238 0.000 1.619 121 c CB 0.660 42.956 42.510 -0.355 0.000 2.230 121 c HN 0.803 nan 8.230 nan 0.000 0.492 122 E N 2.243 122.357 120.200 -0.144 0.000 2.415 122 E HA 0.238 4.588 4.350 0.000 0.000 0.262 122 E C 0.393 176.995 176.600 0.002 0.000 1.038 122 E CA 0.293 56.635 56.400 -0.097 0.000 0.921 122 E CB 0.845 30.453 29.700 -0.154 0.000 0.950 122 E HN 0.850 nan 8.360 nan 0.000 0.438 123 A N 3.278 126.112 122.820 0.023 0.000 2.540 123 A HA -0.019 4.301 4.320 0.000 0.000 0.239 123 A C 0.538 178.165 177.584 0.072 0.000 1.061 123 A CA 0.353 52.423 52.037 0.056 0.000 0.758 123 A CB -0.100 18.928 19.000 0.047 0.000 0.991 123 A HN 0.733 nan 8.150 nan 0.000 0.502 124 K N 0.121 120.577 120.400 0.093 0.000 3.160 124 K HA -0.125 4.195 4.320 0.000 0.000 0.280 124 K C -0.169 176.499 176.600 0.113 0.000 1.154 124 K CA 1.287 57.637 56.287 0.105 0.000 0.822 124 K CB -0.777 31.777 32.500 0.091 0.000 1.239 124 K HN 0.634 nan 8.250 nan 0.000 0.489 125 K N 1.005 121.470 120.400 0.108 0.000 2.861 125 K HA 0.194 4.514 4.320 0.000 0.000 0.210 125 K C -0.155 176.506 176.600 0.103 0.000 1.112 125 K CA 0.033 56.382 56.287 0.103 0.000 1.076 125 K CB 0.611 33.170 32.500 0.099 0.000 0.853 125 K HN 0.188 nan 8.250 nan 0.000 0.463 126 K N 0.353 120.848 120.400 0.159 0.000 2.123 126 K HA 0.621 4.941 4.320 0.000 0.000 0.248 126 K C -0.549 176.198 176.600 0.246 0.000 0.969 126 K CA -0.715 55.705 56.287 0.221 0.000 0.882 126 K CB 1.937 34.614 32.500 0.294 0.000 1.080 126 K HN -0.008 nan 8.250 nan 0.000 0.441 127 A N 1.622 124.627 122.820 0.307 0.000 2.340 127 A HA 0.412 4.732 4.320 0.000 0.000 0.297 127 A C -0.815 177.035 177.584 0.444 0.000 1.195 127 A CA -0.584 51.666 52.037 0.355 0.000 0.769 127 A CB 0.839 20.038 19.000 0.331 0.000 1.163 127 A HN 0.551 nan 8.150 nan 0.000 0.472 128 T N 1.629 116.412 114.554 0.381 0.000 2.823 128 T HA 0.653 5.003 4.350 0.000 0.000 0.279 128 T C 0.488 175.276 174.700 0.148 0.000 0.998 128 T CA -0.096 62.165 62.100 0.268 0.000 0.994 128 T CB 1.739 70.701 68.868 0.157 0.000 0.960 128 T HN 0.912 nan 8.240 nan 0.000 0.448 129 G N 1.667 110.431 108.800 -0.059 0.000 2.389 129 G HA2 0.604 4.564 3.960 0.000 0.000 0.328 129 G HA3 0.604 4.564 3.960 0.000 0.000 0.328 129 G C -1.012 173.532 174.900 -0.594 0.000 1.133 129 G CA -0.488 44.293 45.100 -0.533 0.000 0.891 129 G HN 0.749 nan 8.290 nan 0.000 0.485 130 H N -0.262 118.624 119.070 -0.307 0.000 2.768 130 H HA 0.506 5.062 4.556 0.000 0.000 0.371 130 H C -0.619 174.490 175.328 -0.366 0.000 1.151 130 H CA -0.552 55.293 56.048 -0.338 0.000 1.165 130 H CB 2.390 31.860 29.762 -0.486 0.000 1.722 130 H HN 0.528 nan 8.280 nan 0.000 0.543 131 V N -0.024 119.762 119.914 -0.214 0.000 2.680 131 V HA 0.466 4.586 4.120 0.000 0.000 0.309 131 V C -0.909 175.073 176.094 -0.187 0.000 1.052 131 V CA -0.953 61.238 62.300 -0.182 0.000 0.908 131 V CB 1.433 33.207 31.823 -0.081 0.000 1.001 131 V HN 0.491 nan 8.190 nan 0.000 0.431 132 Y N 1.245 121.532 120.300 -0.021 0.000 2.307 132 Y HA 0.596 5.146 4.550 0.000 0.000 0.324 132 Y C 0.402 176.292 175.900 -0.017 0.000 1.238 132 Y CA -0.136 57.952 58.100 -0.021 0.000 1.280 132 Y CB 1.072 39.525 38.460 -0.012 0.000 1.248 132 Y HN 0.823 nan 8.280 nan 0.000 0.508 133 D N 0.961 121.470 120.400 0.181 0.000 2.440 133 D HA 0.346 4.986 4.640 0.000 0.000 0.239 133 D C 0.457 176.804 176.300 0.077 0.000 1.084 133 D CA -0.305 53.749 54.000 0.090 0.000 0.843 133 D CB 1.711 42.543 40.800 0.054 0.000 1.097 133 D HN 0.667 nan 8.370 nan 0.000 0.531 134 A N 4.448 127.300 122.820 0.052 0.000 2.032 134 A HA -0.204 4.116 4.320 0.000 0.000 0.221 134 A C 1.681 179.274 177.584 0.015 0.000 1.165 134 A CA 1.098 53.150 52.037 0.025 0.000 0.645 134 A CB -0.266 18.742 19.000 0.013 0.000 0.807 134 A HN 0.679 nan 8.150 nan 0.000 0.453 135 N N -0.903 117.807 118.700 0.017 0.000 2.467 135 N HA 0.003 4.743 4.740 0.000 0.000 0.184 135 N C 0.948 176.462 175.510 0.008 0.000 1.106 135 N CA 0.692 53.747 53.050 0.008 0.000 0.892 135 N CB 0.122 38.613 38.487 0.006 0.000 0.969 135 N HN 0.572 nan 8.380 nan 0.000 0.454 136 K N 0.025 120.435 120.400 0.016 0.000 2.402 136 K HA 0.251 4.571 4.320 0.000 0.000 0.203 136 K C 0.453 177.043 176.600 -0.016 0.000 1.077 136 K CA -0.249 56.043 56.287 0.008 0.000 1.051 136 K CB 1.379 33.894 32.500 0.025 0.000 0.907 136 K HN 0.017 nan 8.250 nan 0.000 0.554 137 I N 2.044 122.605 120.570 -0.016 0.000 2.634 137 I HA 0.002 4.172 4.170 0.000 0.000 0.284 137 I C -0.667 175.383 176.117 -0.112 0.000 1.124 137 I CA -0.268 60.978 61.300 -0.090 0.000 1.417 137 I CB 0.729 38.663 38.000 -0.110 0.000 1.396 137 I HN -0.270 nan 8.210 nan 0.000 0.571 138 V N 7.723 127.432 119.914 -0.343 0.000 2.555 138 V HA 0.335 4.455 4.120 0.000 0.000 0.302 138 V C -1.079 174.847 176.094 -0.281 0.000 1.038 138 V CA -0.549 61.551 62.300 -0.332 0.000 0.887 138 V CB 1.512 32.916 31.823 -0.698 0.000 0.991 138 V HN 0.455 nan 8.190 nan 0.000 0.434 139 Y N 1.588 121.807 120.300 -0.135 0.000 2.328 139 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 139 Y C 0.641 176.603 175.900 0.103 0.000 0.966 139 Y CA -0.557 57.535 58.100 -0.014 0.000 1.136 139 Y CB 2.146 40.617 38.460 0.018 0.000 1.170 139 Y HN 0.558 nan 8.280 nan 0.000 0.470 140 T N 4.144 118.818 114.554 0.200 0.000 2.771 140 T HA 0.577 4.927 4.350 0.000 0.000 0.281 140 T C -0.663 174.110 174.700 0.122 0.000 0.982 140 T CA -0.571 61.626 62.100 0.162 0.000 0.978 140 T CB 0.748 69.711 68.868 0.158 0.000 0.930 140 T HN 0.264 nan 8.240 nan 0.000 0.447 141 V N 4.444 124.421 119.914 0.105 0.000 2.495 141 V HA 0.486 4.606 4.120 0.000 0.000 0.298 141 V C -0.087 175.858 176.094 -0.248 0.000 1.031 141 V CA -0.935 61.349 62.300 -0.026 0.000 0.871 141 V CB 1.920 33.834 31.823 0.152 0.000 0.988 141 V HN 0.728 nan 8.190 nan 0.000 0.432 142 K N 2.935 122.941 120.400 -0.656 0.000 2.207 142 K HA 0.842 5.162 4.320 0.000 0.000 0.255 142 K C -1.424 174.630 176.600 -0.910 0.000 0.941 142 K CA -0.704 55.037 56.287 -0.911 0.000 0.825 142 K CB 2.468 34.153 32.500 -1.358 0.000 1.119 142 K HN 0.432 nan 8.250 nan 0.000 0.430 143 V N 1.644 121.242 119.914 -0.527 0.000 2.709 143 V HA 0.375 4.495 4.120 0.000 0.000 0.308 143 V C -0.859 175.133 176.094 -0.171 0.000 1.062 143 V CA -0.786 61.350 62.300 -0.272 0.000 0.901 143 V CB 1.828 33.567 31.823 -0.140 0.000 1.003 143 V HN 0.827 nan 8.190 nan 0.000 0.425 144 E N 5.775 125.941 120.200 -0.057 0.000 2.278 144 E HA 0.508 4.858 4.350 0.000 0.000 0.272 144 E C -2.910 173.613 176.600 -0.128 0.000 0.890 144 E CA -1.915 54.418 56.400 -0.113 0.000 0.770 144 E CB 3.369 33.038 29.700 -0.052 0.000 1.212 144 E HN 0.483 nan 8.360 nan 0.000 0.415 145 P HA 0.135 nan 4.420 nan 0.000 0.281 145 P C -0.857 176.370 177.300 -0.123 0.000 1.249 145 P CA -0.288 62.672 63.100 -0.234 0.000 0.810 145 P CB 0.777 32.179 31.700 -0.496 0.000 1.008 146 H N 1.260 120.201 119.070 -0.215 0.000 3.004 146 H HA 0.117 4.673 4.556 0.000 0.000 0.267 146 H C 0.941 176.276 175.328 0.012 0.000 1.165 146 H CA 0.120 56.143 56.048 -0.041 0.000 1.450 146 H CB 0.247 30.009 29.762 0.001 0.000 1.488 146 H HN 0.445 nan 8.280 nan 0.000 0.478 147 T N -0.348 114.341 114.554 0.225 0.000 3.105 147 T HA 0.182 4.532 4.350 0.000 0.000 0.253 147 T C 1.586 176.459 174.700 0.287 0.000 1.047 147 T CA 0.125 62.401 62.100 0.295 0.000 0.944 147 T CB 0.393 69.469 68.868 0.347 0.000 1.016 147 T HN 0.747 nan 8.240 nan 0.000 0.544 148 G N 1.383 110.372 108.800 0.314 0.000 2.148 148 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 148 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 148 G C -0.497 174.628 174.900 0.374 0.000 0.981 148 G CA 0.104 45.405 45.100 0.335 0.000 0.670 148 G HN 0.619 nan 8.290 nan 0.000 0.528 149 D N -0.638 119.945 120.400 0.305 0.000 2.391 149 D HA 0.429 5.069 4.640 0.000 0.000 0.245 149 D C -0.732 175.580 176.300 0.020 0.000 1.069 149 D CA -0.467 53.634 54.000 0.170 0.000 0.831 149 D CB 1.613 42.439 40.800 0.044 0.000 1.204 149 D HN 0.150 nan 8.370 nan 0.000 0.503 150 Y N 1.910 122.108 120.300 -0.170 0.000 2.313 150 Y HA 0.361 4.911 4.550 0.000 0.000 0.332 150 Y C -0.838 174.950 175.900 -0.186 0.000 1.071 150 Y CA -0.240 57.592 58.100 -0.446 0.000 1.169 150 Y CB 0.915 38.983 38.460 -0.653 0.000 1.192 150 Y HN 0.069 nan 8.280 nan 0.000 0.487 151 V N 6.386 125.746 119.914 -0.922 0.000 2.531 151 V HA 0.678 4.798 4.120 0.000 0.000 0.301 151 V C -0.015 175.773 176.094 -0.511 0.000 1.034 151 V CA -0.908 61.109 62.300 -0.472 0.000 0.865 151 V CB 1.226 32.920 31.823 -0.215 0.000 0.995 151 V HN 1.011 nan 8.190 nan 0.000 0.424 152 A N 3.480 126.170 122.820 -0.216 0.000 2.327 152 A HA 0.690 5.010 4.320 0.000 0.000 0.255 152 A C 1.599 179.002 177.584 -0.301 0.000 1.099 152 A CA 0.447 52.384 52.037 -0.165 0.000 0.801 152 A CB 0.387 19.357 19.000 -0.049 0.000 1.062 152 A HN 1.404 nan 8.150 nan 0.000 0.496 153 A N 0.766 123.199 122.820 -0.645 0.000 1.978 153 A HA -0.167 4.153 4.320 0.000 0.000 0.220 153 A C 1.642 179.110 177.584 -0.193 0.000 1.170 153 A CA 1.902 53.608 52.037 -0.550 0.000 0.636 153 A CB -0.704 17.950 19.000 -0.577 0.000 0.810 153 A HN 1.005 nan 8.150 nan 0.000 0.448 154 N N 0.216 118.827 118.700 -0.148 0.000 2.461 154 N HA 0.010 4.750 4.740 0.000 0.000 0.188 154 N C -0.037 175.442 175.510 -0.050 0.000 1.134 154 N CA 0.279 53.282 53.050 -0.080 0.000 0.878 154 N CB -0.102 38.345 38.487 -0.066 0.000 0.972 154 N HN 0.607 nan 8.380 nan 0.000 0.456 155 E N -0.136 120.033 120.200 -0.052 0.000 2.232 155 E HA 0.349 4.699 4.350 0.000 0.000 0.264 155 E C -0.552 176.049 176.600 0.002 0.000 0.973 155 E CA -0.870 55.513 56.400 -0.029 0.000 0.849 155 E CB 1.363 31.037 29.700 -0.043 0.000 1.198 155 E HN 0.252 nan 8.360 nan 0.000 0.407 156 T N -1.109 113.452 114.554 0.011 0.000 2.758 156 T HA 0.172 4.522 4.350 0.000 0.000 0.285 156 T C -0.356 174.376 174.700 0.053 0.000 0.981 156 T CA -0.876 61.253 62.100 0.048 0.000 0.965 156 T CB 0.827 69.720 68.868 0.043 0.000 0.927 156 T HN 0.391 nan 8.240 nan 0.000 0.448 157 H N 3.552 122.628 119.070 0.009 0.000 2.800 157 H HA 0.193 4.749 4.556 0.000 0.000 0.291 157 H C 1.391 176.734 175.328 0.024 0.000 1.076 157 H CA 0.083 56.132 56.048 0.002 0.000 1.452 157 H CB 1.176 30.934 29.762 -0.007 0.000 1.461 157 H HN 0.897 nan 8.280 nan 0.000 0.488 158 S N 2.207 117.903 115.700 -0.008 0.000 2.440 158 S HA -0.117 4.353 4.470 0.000 0.000 0.238 158 S C 1.933 176.650 174.600 0.196 0.000 1.010 158 S CA 0.810 59.053 58.200 0.072 0.000 0.972 158 S CB -0.084 63.114 63.200 -0.002 0.000 0.774 158 S HN 0.658 nan 8.310 nan 0.000 0.501 159 G N 0.662 109.735 108.800 0.454 0.000 3.042 159 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 159 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 159 G C 0.401 175.398 174.900 0.161 0.000 1.166 159 G CA -0.705 44.592 45.100 0.328 0.000 0.767 159 G HN 0.484 nan 8.290 nan 0.000 0.546 160 R N 1.095 121.690 120.500 0.158 0.000 2.442 160 R HA 0.308 4.648 4.340 0.000 0.000 0.291 160 R C -0.370 175.935 176.300 0.009 0.000 1.069 160 R CA 0.000 56.123 56.100 0.037 0.000 1.022 160 R CB 0.395 30.751 30.300 0.093 0.000 0.976 160 R HN -0.123 nan 8.270 nan 0.000 0.443 161 K N 2.426 122.794 120.400 -0.053 0.000 2.267 161 K HA 0.379 4.699 4.320 0.000 0.000 0.246 161 K C -0.835 175.694 176.600 -0.119 0.000 0.954 161 K CA -0.709 55.541 56.287 -0.060 0.000 0.824 161 K CB 2.374 34.846 32.500 -0.047 0.000 1.167 161 K HN 0.566 nan 8.250 nan 0.000 0.431 162 T N 0.587 115.083 114.554 -0.097 0.000 2.841 162 T HA 0.654 5.004 4.350 0.000 0.000 0.283 162 T C -0.991 173.635 174.700 -0.123 0.000 1.000 162 T CA -0.699 61.331 62.100 -0.117 0.000 0.977 162 T CB 1.679 70.501 68.868 -0.076 0.000 0.979 162 T HN 0.590 nan 8.240 nan 0.000 0.446 163 A N 2.083 124.817 122.820 -0.144 0.000 2.356 163 A HA 0.790 5.110 4.320 0.000 0.000 0.310 163 A C -0.252 177.104 177.584 -0.380 0.000 1.075 163 A CA -0.686 51.184 52.037 -0.278 0.000 0.746 163 A CB 1.374 20.230 19.000 -0.240 0.000 1.221 163 A HN 0.655 nan 8.150 nan 0.000 0.443 164 S N 0.743 116.132 115.700 -0.518 0.000 2.501 164 S HA 0.830 5.300 4.470 0.000 0.000 0.301 164 S C -1.156 173.040 174.600 -0.673 0.000 1.096 164 S CA -0.121 57.853 58.200 -0.377 0.000 1.063 164 S CB 0.453 63.555 63.200 -0.164 0.000 1.042 164 S HN 0.452 nan 8.310 nan 0.000 0.494 165 F N 1.101 121.044 119.950 -0.013 0.000 2.551 165 F HA 0.611 5.138 4.527 0.000 0.000 0.316 165 F C 0.670 176.451 175.800 -0.032 0.000 1.089 165 F CA -0.646 57.334 58.000 -0.033 0.000 0.915 165 F CB 2.248 41.214 39.000 -0.057 0.000 1.186 165 F HN 0.540 nan 8.300 nan 0.000 0.456 166 T N -1.287 113.341 114.554 0.124 0.000 2.901 166 T HA 0.498 4.848 4.350 0.000 0.000 0.293 166 T C 0.780 175.499 174.700 0.030 0.000 1.084 166 T CA -0.724 61.406 62.100 0.050 0.000 1.008 166 T CB 1.468 70.341 68.868 0.008 0.000 1.170 166 T HN 0.555 nan 8.240 nan 0.000 0.509 167 I N 1.219 121.786 120.570 -0.004 0.000 2.335 167 I HA -0.189 3.981 4.170 0.000 0.000 0.251 167 I C 2.539 178.651 176.117 -0.008 0.000 1.129 167 I CA 1.895 63.181 61.300 -0.023 0.000 1.402 167 I CB -0.179 37.804 38.000 -0.028 0.000 1.069 167 I HN 0.877 nan 8.210 nan 0.000 0.424 168 S N -1.917 113.783 115.700 -0.000 0.000 2.593 168 S HA 0.044 4.514 4.470 0.000 0.000 0.217 168 S C 0.928 175.533 174.600 0.008 0.000 0.966 168 S CA -0.121 58.079 58.200 0.001 0.000 0.914 168 S CB 0.237 63.436 63.200 -0.002 0.000 0.776 168 S HN 0.224 nan 8.310 nan 0.000 0.523 169 S N 1.686 117.401 115.700 0.025 0.000 2.312 169 S HA 0.234 4.704 4.470 0.000 0.000 0.173 169 S C 0.420 175.092 174.600 0.121 0.000 1.488 169 S CA -0.588 57.634 58.200 0.036 0.000 1.239 169 S CB 0.477 63.676 63.200 -0.003 0.000 1.215 169 S HN 0.605 nan 8.310 nan 0.000 0.438 170 E N 1.983 122.258 120.200 0.124 0.000 2.447 170 E HA 0.209 4.559 4.350 0.000 0.000 0.195 170 E C 0.453 177.216 176.600 0.273 0.000 1.028 170 E CA -0.096 56.416 56.400 0.187 0.000 0.876 170 E CB 0.339 30.055 29.700 0.027 0.000 0.885 170 E HN 0.357 nan 8.360 nan 0.000 0.500 171 K N 0.837 121.364 120.400 0.211 0.000 2.324 171 K HA 0.333 4.653 4.320 0.000 0.000 0.253 171 K C -1.449 175.237 176.600 0.144 0.000 0.932 171 K CA -0.480 55.927 56.287 0.200 0.000 0.799 171 K CB 2.263 34.814 32.500 0.085 0.000 1.154 171 K HN -0.124 nan 8.250 nan 0.000 0.425 172 T N 3.767 118.419 114.554 0.163 0.000 2.912 172 T HA 0.472 4.822 4.350 0.000 0.000 0.299 172 T C -0.952 173.772 174.700 0.040 0.000 1.052 172 T CA -0.699 61.414 62.100 0.021 0.000 0.996 172 T CB 0.862 69.652 68.868 -0.130 0.000 1.070 172 T HN 0.344 nan 8.240 nan 0.000 0.465 173 I N 3.710 124.283 120.570 0.005 0.000 2.362 173 I HA 0.433 4.603 4.170 0.000 0.000 0.289 173 I C -0.489 175.627 176.117 -0.002 0.000 0.994 173 I CA -0.596 60.710 61.300 0.010 0.000 1.158 173 I CB 1.197 39.201 38.000 0.006 0.000 1.315 173 I HN 0.453 nan 8.210 nan 0.000 0.451 174 L N 5.244 126.469 121.223 0.004 0.000 2.325 174 L HA 0.464 4.804 4.340 0.000 0.000 0.278 174 L C 0.347 177.225 176.870 0.012 0.000 1.023 174 L CA -0.486 54.352 54.840 -0.003 0.000 0.811 174 L CB 2.020 44.072 42.059 -0.011 0.000 1.249 174 L HN 0.481 nan 8.230 nan 0.000 0.431 175 T N 3.990 118.554 114.554 0.016 0.000 2.738 175 T HA 0.301 4.651 4.350 0.000 0.000 0.298 175 T C 0.448 175.180 174.700 0.053 0.000 0.962 175 T CA -0.473 61.646 62.100 0.033 0.000 0.972 175 T CB 0.451 69.335 68.868 0.026 0.000 0.928 175 T HN 0.287 nan 8.240 nan 0.000 0.474 176 M N 3.870 123.518 119.600 0.080 0.000 3.690 176 M HA 0.239 4.719 4.480 0.000 0.000 0.209 176 M C 1.498 177.925 176.300 0.211 0.000 1.403 176 M CA -0.199 55.177 55.300 0.126 0.000 1.621 176 M CB -1.512 31.159 32.600 0.119 0.000 1.056 176 M HN 0.959 nan 8.290 nan 0.000 0.593 177 G N 2.440 111.326 108.800 0.142 0.000 2.622 177 G HA2 -0.328 3.632 3.960 0.000 0.000 0.307 177 G HA3 -0.328 3.632 3.960 0.000 0.000 0.307 177 G C 0.661 175.602 174.900 0.068 0.000 1.226 177 G CA 0.547 45.721 45.100 0.122 0.000 0.997 177 G HN 0.605 nan 8.290 nan 0.000 0.551 178 E N 0.171 120.362 120.200 -0.016 0.000 2.489 178 E HA 0.211 4.561 4.350 0.000 0.000 0.193 178 E C 1.640 178.115 176.600 -0.207 0.000 1.057 178 E CA 0.243 56.562 56.400 -0.135 0.000 0.866 178 E CB 0.045 29.622 29.700 -0.206 0.000 0.916 178 E HN 0.581 nan 8.360 nan 0.000 0.500 179 Y N 0.504 120.820 120.300 0.026 0.000 2.529 179 Y HA 0.128 4.678 4.550 0.000 0.000 0.290 179 Y C 1.386 177.292 175.900 0.011 0.000 1.177 179 Y CA 0.471 58.583 58.100 0.019 0.000 1.305 179 Y CB 0.354 38.830 38.460 0.028 0.000 1.047 179 Y HN 0.059 nan 8.280 nan 0.000 0.522 180 G N -0.079 108.791 108.800 0.117 0.000 2.526 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.250 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.250 180 G C -1.613 173.330 174.900 0.071 0.000 1.289 180 G CA -0.844 44.300 45.100 0.074 0.000 0.947 180 G HN 0.031 nan 8.290 nan 0.000 0.517 181 D N -0.659 119.769 120.400 0.047 0.000 2.163 181 D HA 0.604 5.244 4.640 0.000 0.000 0.248 181 D C -0.233 176.085 176.300 0.031 0.000 1.035 181 D CA -0.050 53.971 54.000 0.036 0.000 0.872 181 D CB 2.033 42.847 40.800 0.023 0.000 1.183 181 D HN 0.738 nan 8.370 nan 0.000 0.445 182 V N 1.234 121.163 119.914 0.025 0.000 2.604 182 V HA 0.595 4.715 4.120 0.000 0.000 0.305 182 V C -0.728 175.378 176.094 0.021 0.000 1.043 182 V CA -0.500 61.811 62.300 0.019 0.000 0.888 182 V CB 1.817 33.646 31.823 0.011 0.000 0.995 182 V HN 0.678 nan 8.190 nan 0.000 0.429 183 S N 7.218 122.930 115.700 0.020 0.000 2.475 183 S HA 0.789 5.259 4.470 0.000 0.000 0.298 183 S C -0.931 173.693 174.600 0.040 0.000 1.119 183 S CA -0.722 57.497 58.200 0.031 0.000 1.085 183 S CB 1.420 64.633 63.200 0.023 0.000 1.028 183 S HN 0.703 nan 8.310 nan 0.000 0.489 184 L N 3.168 124.442 121.223 0.085 0.000 2.349 184 L HA 0.542 4.882 4.340 0.000 0.000 0.278 184 L C -0.997 175.934 176.870 0.102 0.000 0.996 184 L CA -0.598 54.303 54.840 0.101 0.000 0.825 184 L CB 1.771 43.980 42.059 0.250 0.000 1.243 184 L HN 0.674 nan 8.230 nan 0.000 0.412 185 L N 4.040 125.231 121.223 -0.053 0.000 2.324 185 L HA 0.515 4.855 4.340 0.000 0.000 0.274 185 L C -1.183 175.501 176.870 -0.310 0.000 1.012 185 L CA -0.219 54.558 54.840 -0.105 0.000 0.859 185 L CB 0.959 42.982 42.059 -0.060 0.000 1.224 185 L HN 0.678 nan 8.230 nan 0.000 0.429 186 c N 4.000 122.218 118.600 -0.635 0.000 2.322 186 c HA 0.510 5.080 4.570 0.000 0.000 0.324 186 c C 0.224 174.008 174.090 -0.510 0.000 1.284 186 c CA -0.803 55.083 56.329 -0.739 0.000 1.606 186 c CB 1.204 42.892 42.510 -1.371 0.000 2.251 186 c HN 0.714 nan 8.230 nan 0.000 0.502 187 R N 2.600 122.882 120.500 -0.362 0.000 2.215 187 R HA 0.283 4.623 4.340 0.000 0.000 0.337 187 R C 0.744 176.824 176.300 -0.368 0.000 1.010 187 R CA -0.346 55.586 56.100 -0.281 0.000 0.871 187 R CB 1.093 31.284 30.300 -0.182 0.000 1.134 187 R HN 0.662 nan 8.270 nan 0.000 0.477 188 V N 2.547 122.219 119.914 -0.403 0.000 2.469 188 V HA -0.283 3.837 4.120 0.000 0.000 0.251 188 V C 2.228 178.115 176.094 -0.344 0.000 1.064 188 V CA 2.391 64.352 62.300 -0.564 0.000 1.066 188 V CB -0.424 31.179 31.823 -0.366 0.000 0.667 188 V HN 0.903 nan 8.190 nan 0.000 0.461 189 A N 0.422 123.118 122.820 -0.207 0.000 2.070 189 A HA -0.160 4.160 4.320 0.000 0.000 0.220 189 A C 2.399 179.915 177.584 -0.113 0.000 1.159 189 A CA 1.813 53.776 52.037 -0.125 0.000 0.656 189 A CB -0.485 18.464 19.000 -0.086 0.000 0.800 189 A HN 0.700 nan 8.150 nan 0.000 0.453 190 S N -0.814 114.796 115.700 -0.151 0.000 2.593 190 S HA 0.335 4.805 4.470 0.000 0.000 0.217 190 S C 1.168 175.708 174.600 -0.100 0.000 0.966 190 S CA 0.392 58.537 58.200 -0.092 0.000 0.914 190 S CB -0.492 62.653 63.200 -0.091 0.000 0.776 190 S HN 0.615 nan 8.310 nan 0.000 0.523 191 G N 1.168 109.835 108.800 -0.221 0.000 2.489 191 G HA2 0.452 4.412 3.960 0.000 0.000 0.271 191 G HA3 0.452 4.412 3.960 0.000 0.000 0.271 191 G C -0.396 174.371 174.900 -0.223 0.000 1.427 191 G CA -0.528 44.401 45.100 -0.286 0.000 1.057 191 G HN 0.302 nan 8.290 nan 0.000 0.532 192 V N 0.767 120.558 119.914 -0.205 0.000 2.585 192 V HA 0.075 4.195 4.120 0.000 0.000 0.296 192 V C 0.298 176.378 176.094 -0.023 0.000 1.035 192 V CA -0.072 62.169 62.300 -0.098 0.000 1.084 192 V CB 1.125 32.897 31.823 -0.084 0.000 0.953 192 V HN 0.719 nan 8.190 nan 0.000 0.483 193 D N 3.874 124.284 120.400 0.017 0.000 2.351 193 D HA 0.279 4.919 4.640 0.000 0.000 0.251 193 D C 0.445 176.760 176.300 0.025 0.000 1.137 193 D CA -0.028 53.985 54.000 0.022 0.000 0.879 193 D CB 0.887 41.708 40.800 0.036 0.000 1.181 193 D HN 0.450 nan 8.370 nan 0.000 0.448 194 L N 3.488 124.727 121.223 0.026 0.000 2.857 194 L HA 0.338 4.678 4.340 0.000 0.000 0.249 194 L C 1.976 178.883 176.870 0.062 0.000 1.172 194 L CA -0.220 54.653 54.840 0.055 0.000 0.980 194 L CB 0.137 42.234 42.059 0.064 0.000 1.299 194 L HN 0.521 nan 8.230 nan 0.000 0.535 195 A N 0.163 123.005 122.820 0.037 0.000 1.908 195 A HA -0.188 4.132 4.320 0.000 0.000 0.218 195 A C 2.026 179.607 177.584 -0.006 0.000 1.181 195 A CA 1.483 53.535 52.037 0.025 0.000 0.627 195 A CB -0.150 18.865 19.000 0.025 0.000 0.818 195 A HN 0.395 nan 8.150 nan 0.000 0.445 196 Q N -0.031 119.742 119.800 -0.046 0.000 2.246 196 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 196 Q C -0.362 175.513 176.000 -0.209 0.000 0.883 196 Q CA 0.237 55.925 55.803 -0.191 0.000 0.952 196 Q CB 0.043 28.594 28.738 -0.312 0.000 1.078 196 Q HN 0.489 nan 8.270 nan 0.000 0.493 197 T N 0.526 115.054 114.554 -0.043 0.000 2.875 197 T HA 0.494 4.844 4.350 0.000 0.000 0.284 197 T C -0.317 174.395 174.700 0.021 0.000 0.995 197 T CA -0.262 61.855 62.100 0.027 0.000 1.060 197 T CB 1.768 70.716 68.868 0.135 0.000 0.967 197 T HN -0.202 nan 8.240 nan 0.000 0.476 198 V N 4.550 124.469 119.914 0.010 0.000 2.638 198 V HA 0.397 4.517 4.120 0.000 0.000 0.306 198 V C -0.645 175.440 176.094 -0.014 0.000 1.052 198 V CA -0.978 61.266 62.300 -0.093 0.000 0.885 198 V CB 1.938 33.610 31.823 -0.251 0.000 0.999 198 V HN 0.721 nan 8.190 nan 0.000 0.424 199 I N 5.338 125.893 120.570 -0.024 0.000 2.312 199 I HA 0.316 4.486 4.170 0.000 0.000 0.291 199 I C -0.159 176.077 176.117 0.200 0.000 1.031 199 I CA -0.315 61.056 61.300 0.117 0.000 1.293 199 I CB 1.171 39.232 38.000 0.101 0.000 1.403 199 I HN 0.440 nan 8.210 nan 0.000 0.484 200 L N 7.686 129.082 121.223 0.288 0.000 2.276 200 L HA 0.410 4.750 4.340 0.000 0.000 0.286 200 L C 0.011 177.177 176.870 0.493 0.000 1.061 200 L CA 0.198 55.261 54.840 0.372 0.000 0.807 200 L CB 0.876 43.201 42.059 0.442 0.000 1.177 200 L HN 0.664 nan 8.230 nan 0.000 0.429 201 E N 4.768 125.251 120.200 0.472 0.000 2.210 201 E HA 0.400 4.750 4.350 0.000 0.000 0.266 201 E C -0.800 176.043 176.600 0.405 0.000 0.883 201 E CA -0.603 56.060 56.400 0.440 0.000 0.761 201 E CB 1.266 31.229 29.700 0.438 0.000 1.156 201 E HN 0.777 nan 8.360 nan 0.000 0.412 202 L N 1.866 123.331 121.223 0.403 0.000 2.611 202 L HA 0.359 4.699 4.340 0.000 0.000 0.187 202 L C 0.237 177.255 176.870 0.247 0.000 1.334 202 L CA -0.458 54.572 54.840 0.317 0.000 2.722 202 L CB 0.100 42.355 42.059 0.326 0.000 2.570 202 L HN 0.544 nan 8.230 nan 0.000 1.073 203 D N 0.101 120.629 120.400 0.213 0.000 2.464 203 D HA 0.110 4.750 4.640 0.000 0.000 0.243 203 D C 0.570 176.946 176.300 0.126 0.000 1.104 203 D CA -0.403 53.690 54.000 0.154 0.000 0.883 203 D CB 1.048 41.927 40.800 0.131 0.000 1.050 203 D HN 0.298 nan 8.370 nan 0.000 0.524 204 K N 1.137 121.592 120.400 0.093 0.000 2.519 204 K HA -0.127 4.193 4.320 0.000 0.000 0.196 204 K C 1.040 177.647 176.600 0.011 0.000 1.041 204 K CA 1.359 57.665 56.287 0.031 0.000 0.954 204 K CB -0.326 32.157 32.500 -0.029 0.000 0.774 204 K HN 0.314 nan 8.250 nan 0.000 0.480 205 T N -1.767 112.805 114.554 0.030 0.000 3.100 205 T HA 0.121 4.471 4.350 0.000 0.000 0.253 205 T C 0.691 175.399 174.700 0.014 0.000 1.118 205 T CA -0.388 61.721 62.100 0.015 0.000 1.058 205 T CB -0.066 68.815 68.868 0.022 0.000 0.953 205 T HN -0.016 nan 8.240 nan 0.000 0.515 206 V N 2.544 122.480 119.914 0.036 0.000 2.529 206 V HA 0.114 4.234 4.120 0.000 0.000 0.292 206 V C 1.647 177.733 176.094 -0.012 0.000 1.028 206 V CA 0.063 62.386 62.300 0.039 0.000 1.074 206 V CB 0.974 32.852 31.823 0.091 0.000 0.958 206 V HN 0.500 nan 8.190 nan 0.000 0.481 207 E N 3.108 123.259 120.200 -0.082 0.000 2.152 207 E HA -0.111 4.239 4.350 0.000 0.000 0.192 207 E C 0.668 177.063 176.600 -0.343 0.000 0.983 207 E CA 0.576 56.830 56.400 -0.243 0.000 0.818 207 E CB 0.144 29.622 29.700 -0.369 0.000 0.758 207 E HN 0.801 nan 8.360 nan 0.000 0.467 208 H N -0.020 119.073 119.070 0.039 0.000 2.655 208 H HA 0.311 4.867 4.556 0.000 0.000 0.309 208 H C -0.421 174.945 175.328 0.062 0.000 1.180 208 H CA 0.206 56.278 56.048 0.040 0.000 1.087 208 H CB -0.115 29.670 29.762 0.039 0.000 1.494 208 H HN 0.084 nan 8.280 nan 0.000 0.515 209 L N 0.658 121.945 121.223 0.106 0.000 2.518 209 L HA 0.344 4.684 4.340 0.000 0.000 0.257 209 L C -2.380 174.482 176.870 -0.013 0.000 0.980 209 L CA -2.016 52.899 54.840 0.125 0.000 0.837 209 L CB 2.871 45.067 42.059 0.228 0.000 1.410 209 L HN 0.058 nan 8.230 nan 0.000 0.410 210 P HA 0.115 nan 4.420 nan 0.000 0.272 210 P C 0.535 177.582 177.300 -0.421 0.000 1.230 210 P CA -0.324 62.558 63.100 -0.363 0.000 0.788 210 P CB 0.600 31.884 31.700 -0.693 0.000 0.949 211 T N -1.759 112.628 114.554 -0.280 0.000 3.085 211 T HA 0.402 4.752 4.350 0.000 0.000 0.263 211 T C 0.534 175.101 174.700 -0.222 0.000 1.127 211 T CA 0.513 62.497 62.100 -0.195 0.000 1.103 211 T CB -0.184 68.592 68.868 -0.152 0.000 0.921 211 T HN 0.601 nan 8.240 nan 0.000 0.510 212 A N -0.589 121.971 122.820 -0.435 0.000 2.566 212 A HA 0.575 4.895 4.320 0.000 0.000 0.290 212 A C -1.942 175.434 177.584 -0.346 0.000 1.071 212 A CA -1.231 50.702 52.037 -0.172 0.000 0.658 212 A CB 0.553 19.544 19.000 -0.014 0.000 1.285 212 A HN 0.344 nan 8.150 nan 0.000 0.427 213 W N 0.100 121.468 121.300 0.114 0.000 2.950 213 W HA 0.541 5.201 4.660 0.000 0.000 0.340 213 W C -0.352 176.228 176.519 0.102 0.000 1.139 213 W CA -0.377 57.026 57.345 0.096 0.000 1.188 213 W CB 2.154 31.666 29.460 0.086 0.000 1.426 213 W HN 0.884 nan 8.180 nan 0.000 0.531 214 Q N 2.562 122.536 119.800 0.290 0.000 2.368 214 Q HA 0.426 4.766 4.340 0.000 0.000 0.256 214 Q C -0.714 175.395 176.000 0.181 0.000 0.980 214 Q CA -0.160 55.769 55.803 0.211 0.000 0.887 214 Q CB 1.331 30.169 28.738 0.167 0.000 1.221 214 Q HN 0.416 nan 8.270 nan 0.000 0.458 215 V N 0.308 120.328 119.914 0.175 0.000 3.046 215 V HA 0.492 4.612 4.120 0.000 0.000 0.316 215 V C -0.468 175.742 176.094 0.195 0.000 1.104 215 V CA -1.033 61.354 62.300 0.145 0.000 1.006 215 V CB 1.710 33.658 31.823 0.208 0.000 1.058 215 V HN 0.808 nan 8.190 nan 0.000 0.440 216 H N 1.765 120.928 119.070 0.154 0.000 2.722 216 H HA 0.312 4.868 4.556 0.000 0.000 0.328 216 H C 1.252 176.766 175.328 0.310 0.000 1.067 216 H CA 0.741 56.908 56.048 0.197 0.000 1.447 216 H CB 1.324 31.182 29.762 0.160 0.000 1.469 216 H HN 0.910 nan 8.280 nan 0.000 0.544 217 R N 3.167 123.644 120.500 -0.039 0.000 2.103 217 R HA -0.164 4.176 4.340 0.000 0.000 0.242 217 R C 0.743 177.267 176.300 0.373 0.000 1.142 217 R CA 2.086 58.283 56.100 0.163 0.000 0.960 217 R CB 0.115 30.413 30.300 -0.003 0.000 0.858 217 R HN 0.668 nan 8.270 nan 0.000 0.439 218 D N -0.752 119.978 120.400 0.551 0.000 2.144 218 D HA -0.188 4.452 4.640 0.000 0.000 0.200 218 D C 1.420 177.924 176.300 0.340 0.000 0.978 218 D CA 1.048 55.288 54.000 0.401 0.000 0.833 218 D CB -0.411 40.596 40.800 0.346 0.000 0.961 218 D HN 0.409 nan 8.370 nan 0.000 0.470 219 W N 0.838 122.291 121.300 0.255 0.000 2.379 219 W HA -0.196 4.464 4.660 -0.000 0.000 0.307 219 W C 2.108 178.709 176.519 0.136 0.000 1.200 219 W CA 0.954 58.384 57.345 0.141 0.000 1.297 219 W CB -0.685 28.863 29.460 0.146 0.000 1.140 219 W HN -0.090 nan 8.180 nan 0.000 0.507 220 F N 1.912 122.021 119.950 0.265 0.000 2.095 220 F HA -0.231 4.296 4.527 0.000 0.000 0.298 220 F C 1.868 177.655 175.800 -0.022 0.000 1.104 220 F CA 2.623 60.654 58.000 0.052 0.000 1.232 220 F CB -1.028 38.136 39.000 0.274 0.000 0.987 220 F HN -0.095 nan 8.300 nan 0.000 0.475 221 N N -0.460 118.263 118.700 0.038 0.000 2.520 221 N HA -0.134 4.606 4.740 0.000 0.000 0.185 221 N C 0.382 175.770 175.510 -0.204 0.000 1.068 221 N CA 0.932 53.918 53.050 -0.106 0.000 0.911 221 N CB -0.127 38.365 38.487 0.009 0.000 0.961 221 N HN 0.286 nan 8.380 nan 0.000 0.446 222 D N -0.076 120.172 120.400 -0.253 0.000 2.363 222 D HA 0.147 4.787 4.640 0.000 0.000 0.214 222 D C -0.290 175.756 176.300 -0.424 0.000 1.093 222 D CA -0.057 53.780 54.000 -0.272 0.000 0.837 222 D CB 0.347 41.035 40.800 -0.187 0.000 0.948 222 D HN 0.130 nan 8.370 nan 0.000 0.507 223 L N 1.175 121.994 121.223 -0.673 0.000 2.499 223 L HA 0.149 4.489 4.340 0.000 0.000 0.273 223 L C 0.783 177.323 176.870 -0.551 0.000 1.195 223 L CA -0.427 53.909 54.840 -0.841 0.000 0.882 223 L CB 0.606 41.818 42.059 -1.412 0.000 1.133 223 L HN 0.003 nan 8.230 nan 0.000 0.483 224 A N 7.080 129.673 122.820 -0.379 0.000 3.091 224 A HA 0.559 4.879 4.320 0.000 0.000 0.264 224 A C -0.135 177.356 177.584 -0.156 0.000 1.673 224 A CA -0.139 51.782 52.037 -0.194 0.000 1.362 224 A CB -0.549 18.367 19.000 -0.140 0.000 1.137 224 A HN 0.626 nan 8.150 nan 0.000 0.617 225 L N 0.138 121.287 121.223 -0.124 0.000 2.359 225 L HA 0.480 4.820 4.340 0.000 0.000 0.256 225 L C -2.673 174.346 176.870 0.249 0.000 1.026 225 L CA -2.641 52.190 54.840 -0.015 0.000 0.828 225 L CB 2.673 44.648 42.059 -0.141 0.000 1.406 225 L HN 0.106 nan 8.230 nan 0.000 0.413 226 P HA 0.052 nan 4.420 nan 0.000 0.271 226 P C -1.448 176.183 177.300 0.553 0.000 1.218 226 P CA -0.024 63.228 63.100 0.253 0.000 0.780 226 P CB 0.371 32.078 31.700 0.010 0.000 0.901 227 W N 1.898 123.420 121.300 0.370 0.000 3.062 227 W HA 0.692 5.352 4.660 0.000 0.000 0.336 227 W C -1.466 175.047 176.519 -0.009 0.000 1.224 227 W CA -0.988 56.471 57.345 0.190 0.000 1.159 227 W CB 1.274 30.575 29.460 -0.265 0.000 1.454 227 W HN 0.448 nan 8.180 nan 0.000 0.569 228 K N 0.229 120.532 120.400 -0.162 0.000 2.617 228 K HA 0.364 4.684 4.320 0.000 0.000 0.293 228 K C -1.400 174.997 176.600 -0.338 0.000 1.034 228 K CA -0.859 55.082 56.287 -0.577 0.000 0.884 228 K CB 1.888 33.831 32.500 -0.927 0.000 1.541 228 K HN 0.464 nan 8.250 nan 0.000 0.409 229 H N 0.892 119.875 119.070 -0.145 0.000 2.505 229 H HA 0.110 4.666 4.556 0.000 0.000 0.351 229 H C -0.378 174.864 175.328 -0.145 0.000 1.151 229 H CA -0.328 55.680 56.048 -0.066 0.000 1.339 229 H CB 1.538 31.276 29.762 -0.040 0.000 1.483 229 H HN 0.701 nan 8.280 nan 0.000 0.558 230 E N 0.437 120.659 120.200 0.037 0.000 2.437 230 E HA 0.057 4.407 4.350 0.000 0.000 0.263 230 E C 0.741 177.324 176.600 -0.029 0.000 1.030 230 E CA 0.884 57.271 56.400 -0.021 0.000 0.934 230 E CB 0.265 29.965 29.700 0.000 0.000 0.943 230 E HN 0.869 nan 8.360 nan 0.000 0.444 231 G N 2.606 111.372 108.800 -0.056 0.000 2.363 231 G HA2 -0.358 3.602 3.960 0.000 0.000 0.238 231 G HA3 -0.358 3.602 3.960 0.000 0.000 0.238 231 G C 0.390 175.240 174.900 -0.084 0.000 1.062 231 G CA 0.249 45.318 45.100 -0.053 0.000 0.629 231 G HN 1.001 nan 8.290 nan 0.000 0.514 232 A N 0.274 123.024 122.820 -0.116 0.000 2.445 232 A HA 0.616 4.936 4.320 0.000 0.000 0.242 232 A C 1.201 178.646 177.584 -0.232 0.000 1.075 232 A CA 1.414 53.353 52.037 -0.162 0.000 0.777 232 A CB 0.563 19.443 19.000 -0.201 0.000 1.013 232 A HN 0.604 nan 8.150 nan 0.000 0.493 233 Q N 0.586 120.270 119.800 -0.193 0.000 2.204 233 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 233 Q C -0.098 175.760 176.000 -0.236 0.000 0.946 233 Q CA 0.652 56.353 55.803 -0.171 0.000 0.859 233 Q CB 0.069 28.750 28.738 -0.095 0.000 0.946 233 Q HN 0.850 nan 8.270 nan 0.000 0.474 234 N N -0.948 117.589 118.700 -0.272 0.000 2.432 234 N HA 0.199 4.939 4.740 0.000 0.000 0.292 234 N C -1.551 173.679 175.510 -0.468 0.000 1.193 234 N CA -0.320 52.577 53.050 -0.255 0.000 0.878 234 N CB 0.548 38.967 38.487 -0.114 0.000 1.252 234 N HN 0.074 nan 8.380 nan 0.000 0.520 235 W N 0.259 121.459 121.300 -0.167 0.000 2.438 235 W HA 0.397 5.057 4.660 0.000 0.000 0.324 235 W C 0.238 176.564 176.519 -0.322 0.000 1.119 235 W CA -0.473 56.728 57.345 -0.240 0.000 1.221 235 W CB 0.435 29.808 29.460 -0.145 0.000 1.253 235 W HN 0.298 nan 8.180 nan 0.000 0.555 236 N N 1.642 120.123 118.700 -0.365 0.000 2.509 236 N HA 0.207 4.947 4.740 0.000 0.000 0.287 236 N C -0.528 174.851 175.510 -0.218 0.000 1.121 236 N CA -0.638 52.126 53.050 -0.476 0.000 0.977 236 N CB 0.498 38.311 38.487 -1.122 0.000 1.167 236 N HN 0.511 nan 8.380 nan 0.000 0.476 237 N N -0.071 118.593 118.700 -0.060 0.000 2.735 237 N HA -0.264 4.476 4.740 0.000 0.000 0.248 237 N C 0.368 175.913 175.510 0.059 0.000 1.083 237 N CA 0.375 53.456 53.050 0.052 0.000 0.703 237 N CB -0.730 37.853 38.487 0.159 0.000 1.005 237 N HN 0.667 nan 8.380 nan 0.000 0.550 238 A N 0.856 123.703 122.820 0.044 0.000 2.070 238 A HA -0.218 4.102 4.320 0.000 0.000 0.220 238 A C 2.128 179.720 177.584 0.013 0.000 1.159 238 A CA 1.590 53.642 52.037 0.026 0.000 0.656 238 A CB -0.239 18.783 19.000 0.037 0.000 0.800 238 A HN 0.626 nan 8.150 nan 0.000 0.453 239 E N 0.864 121.088 120.200 0.041 0.000 2.333 239 E HA -0.226 4.124 4.350 0.000 0.000 0.198 239 E C 1.599 178.217 176.600 0.030 0.000 1.007 239 E CA 1.026 57.457 56.400 0.053 0.000 0.845 239 E CB -0.544 29.211 29.700 0.090 0.000 0.766 239 E HN 0.676 nan 8.360 nan 0.000 0.507 240 R N 0.175 120.690 120.500 0.025 0.000 2.241 240 R HA 0.071 4.411 4.340 0.000 0.000 0.224 240 R C 1.743 178.033 176.300 -0.015 0.000 1.101 240 R CA 0.935 57.042 56.100 0.011 0.000 0.995 240 R CB -0.093 30.219 30.300 0.021 0.000 0.870 240 R HN 0.230 nan 8.270 nan 0.000 0.463 241 L N 0.183 121.387 121.223 -0.031 0.000 2.959 241 L HA 0.259 4.599 4.340 0.000 0.000 0.259 241 L C -0.663 176.174 176.870 -0.056 0.000 1.185 241 L CA -0.272 54.541 54.840 -0.045 0.000 0.998 241 L CB 1.219 43.242 42.059 -0.061 0.000 1.337 241 L HN -0.143 nan 8.230 nan 0.000 0.555 242 V N -0.573 119.301 119.914 -0.066 0.000 2.656 242 V HA 0.464 4.584 4.120 0.000 0.000 0.307 242 V C -0.840 175.170 176.094 -0.140 0.000 1.051 242 V CA -0.593 61.620 62.300 -0.144 0.000 0.893 242 V CB 2.793 34.493 31.823 -0.206 0.000 0.999 242 V HN -0.007 nan 8.190 nan 0.000 0.426 243 E N 1.894 121.980 120.200 -0.191 0.000 2.288 243 E HA 0.710 5.060 4.350 0.000 0.000 0.268 243 E C -1.830 174.618 176.600 -0.254 0.000 0.885 243 E CA -0.417 55.944 56.400 -0.064 0.000 0.767 243 E CB 1.946 31.706 29.700 0.100 0.000 1.220 243 E HN 0.410 nan 8.360 nan 0.000 0.427 244 F N 1.013 120.980 119.950 0.029 0.000 2.469 244 F HA 0.624 5.151 4.527 0.000 0.000 0.332 244 F C 1.003 176.799 175.800 -0.005 0.000 1.103 244 F CA -0.484 57.476 58.000 -0.066 0.000 0.979 244 F CB 2.112 41.072 39.000 -0.066 0.000 1.137 244 F HN 0.504 nan 8.300 nan 0.000 0.463 245 G N 0.879 109.722 108.800 0.071 0.000 2.562 245 G HA2 0.509 4.469 3.960 0.000 0.000 0.275 245 G HA3 0.509 4.469 3.960 0.000 0.000 0.275 245 G C -0.698 174.226 174.900 0.039 0.000 1.196 245 G CA -0.642 44.544 45.100 0.143 0.000 0.908 245 G HN 0.892 nan 8.290 nan 0.000 0.524 246 A N 1.519 124.343 122.820 0.007 0.000 2.477 246 A HA 0.523 4.843 4.320 0.000 0.000 0.246 246 A C -1.508 175.978 177.584 -0.163 0.000 1.078 246 A CA -0.766 51.245 52.037 -0.043 0.000 0.770 246 A CB -0.027 18.960 19.000 -0.022 0.000 1.011 246 A HN 0.559 nan 8.150 nan 0.000 0.494 247 P HA 0.368 nan 4.420 nan 0.000 0.277 247 P C -1.346 175.892 177.300 -0.102 0.000 1.240 247 P CA 0.103 63.115 63.100 -0.146 0.000 0.798 247 P CB 0.847 32.516 31.700 -0.053 0.000 0.979 248 H N 0.683 119.768 119.070 0.025 0.000 3.172 248 H HA 0.649 5.205 4.556 0.000 0.000 0.322 248 H C 0.563 175.903 175.328 0.020 0.000 1.003 248 H CA -0.844 55.219 56.048 0.025 0.000 1.466 248 H CB 0.583 30.364 29.762 0.031 0.000 1.673 248 H HN 0.726 nan 8.280 nan 0.000 0.512 249 A N 2.378 125.291 122.820 0.155 0.000 5.090 249 A HA -0.319 4.001 4.320 0.000 0.000 0.306 249 A C 1.229 178.862 177.584 0.082 0.000 1.990 249 A CA 2.814 54.904 52.037 0.089 0.000 0.714 249 A CB -1.966 17.069 19.000 0.058 0.000 1.281 249 A HN 1.651 nan 8.150 nan 0.000 0.362 250 V N -2.452 117.510 119.914 0.081 0.000 3.177 250 V HA 0.643 4.763 4.120 0.000 0.000 0.342 250 V C 0.176 176.315 176.094 0.076 0.000 1.379 250 V CA 0.951 63.287 62.300 0.061 0.000 1.191 250 V CB -0.466 31.383 31.823 0.043 0.000 1.167 250 V HN 0.632 nan 8.190 nan 0.000 0.471 251 K N 1.199 121.683 120.400 0.139 0.000 2.435 251 K HA 0.801 5.121 4.320 0.000 0.000 0.251 251 K C -1.265 175.402 176.600 0.111 0.000 0.954 251 K CA -0.748 55.630 56.287 0.152 0.000 0.820 251 K CB 2.940 35.575 32.500 0.224 0.000 1.292 251 K HN 0.284 nan 8.250 nan 0.000 0.436 252 M N 2.166 121.791 119.600 0.043 0.000 2.255 252 M HA 0.237 4.717 4.480 0.000 0.000 0.275 252 M C -1.842 174.441 176.300 -0.027 0.000 1.050 252 M CA -0.603 54.680 55.300 -0.028 0.000 0.978 252 M CB 1.639 34.233 32.600 -0.009 0.000 1.761 252 M HN 0.499 nan 8.290 nan 0.000 0.479 253 D N 3.132 123.451 120.400 -0.134 0.000 2.341 253 D HA 0.376 5.016 4.640 0.000 0.000 0.245 253 D C -0.708 175.270 176.300 -0.537 0.000 1.106 253 D CA 0.071 53.879 54.000 -0.321 0.000 0.905 253 D CB 1.799 42.333 40.800 -0.443 0.000 1.202 253 D HN 0.346 nan 8.370 nan 0.000 0.426 254 V N 2.738 122.294 119.914 -0.596 0.000 2.448 254 V HA 0.246 4.367 4.120 0.000 0.000 0.295 254 V C -0.859 174.832 176.094 -0.670 0.000 1.025 254 V CA -0.755 61.136 62.300 -0.682 0.000 0.859 254 V CB 0.766 32.323 31.823 -0.443 0.000 0.988 254 V HN 0.338 nan 8.190 nan 0.000 0.431 255 Y N 2.671 122.814 120.300 -0.261 0.000 2.377 255 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 255 Y C 0.388 176.187 175.900 -0.168 0.000 1.011 255 Y CA -1.338 56.664 58.100 -0.163 0.000 1.093 255 Y CB 1.337 39.727 38.460 -0.117 0.000 1.201 255 Y HN 0.566 nan 8.280 nan 0.000 0.455 256 N N 2.814 121.552 118.700 0.063 0.000 2.419 256 N HA 0.220 4.960 4.740 0.000 0.000 0.277 256 N C 0.133 175.659 175.510 0.025 0.000 1.006 256 N CA -0.219 52.838 53.050 0.011 0.000 0.923 256 N CB 1.121 39.621 38.487 0.021 0.000 1.140 256 N HN 0.813 nan 8.380 nan 0.000 0.488 257 L N 2.464 123.688 121.223 0.002 0.000 2.622 257 L HA 0.158 4.498 4.340 0.000 0.000 0.233 257 L C 1.322 178.176 176.870 -0.028 0.000 1.156 257 L CA 0.274 55.105 54.840 -0.016 0.000 0.866 257 L CB -1.215 40.827 42.059 -0.028 0.000 0.980 257 L HN 0.822 nan 8.230 nan 0.000 0.448 258 G N 0.528 109.329 108.800 0.001 0.000 2.828 258 G HA2 -0.272 3.688 3.960 0.000 0.000 0.463 258 G HA3 -0.272 3.688 3.960 0.000 0.000 0.463 258 G C -0.512 174.246 174.900 -0.237 0.000 1.394 258 G CA -0.482 44.566 45.100 -0.086 0.000 0.862 258 G HN 0.240 nan 8.290 nan 0.000 0.540 259 D N 0.385 120.428 120.400 -0.596 0.000 2.382 259 D HA 0.282 4.922 4.640 0.000 0.000 0.259 259 D C 1.599 177.760 176.300 -0.231 0.000 1.224 259 D CA -0.076 53.580 54.000 -0.574 0.000 0.894 259 D CB 0.723 41.142 40.800 -0.634 0.000 1.127 259 D HN 0.329 nan 8.370 nan 0.000 0.487 260 Q N 2.478 122.193 119.800 -0.141 0.000 2.403 260 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 260 Q C 1.532 177.486 176.000 -0.075 0.000 0.932 260 Q CA 0.207 55.952 55.803 -0.097 0.000 0.945 260 Q CB 0.079 28.765 28.738 -0.087 0.000 1.045 260 Q HN 0.531 nan 8.270 nan 0.000 0.511 261 T N 0.389 114.903 114.554 -0.067 0.000 2.665 261 T HA -0.170 4.180 4.350 0.000 0.000 0.268 261 T C 1.814 176.490 174.700 -0.039 0.000 1.035 261 T CA 1.691 63.768 62.100 -0.038 0.000 1.151 261 T CB -0.372 68.489 68.868 -0.011 0.000 0.862 261 T HN 0.559 nan 8.240 nan 0.000 0.438 262 G N 0.838 109.612 108.800 -0.043 0.000 2.422 262 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 262 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 262 G C 1.702 176.582 174.900 -0.033 0.000 1.146 262 G CA 0.892 45.973 45.100 -0.031 0.000 0.769 262 G HN 0.451 nan 8.290 nan 0.000 0.547 263 V N 0.519 120.407 119.914 -0.043 0.000 2.307 263 V HA -0.111 4.009 4.120 0.000 0.000 0.245 263 V C 2.667 178.744 176.094 -0.028 0.000 1.045 263 V CA 1.558 63.836 62.300 -0.037 0.000 1.024 263 V CB -0.455 31.337 31.823 -0.051 0.000 0.651 263 V HN 0.335 nan 8.190 nan 0.000 0.449 264 L N -0.338 120.860 121.223 -0.042 0.000 2.017 264 L HA -0.125 4.215 4.340 0.000 0.000 0.208 264 L C 2.206 179.036 176.870 -0.065 0.000 1.073 264 L CA 1.821 56.643 54.840 -0.030 0.000 0.745 264 L CB -0.544 41.481 42.059 -0.057 0.000 0.894 264 L HN 0.201 nan 8.230 nan 0.000 0.432 265 L N -0.828 120.339 121.223 -0.094 0.000 2.127 265 L HA -0.258 4.082 4.340 0.000 0.000 0.211 265 L C 2.531 179.366 176.870 -0.058 0.000 1.089 265 L CA 1.344 56.119 54.840 -0.109 0.000 0.757 265 L CB -0.591 41.447 42.059 -0.035 0.000 0.899 265 L HN 0.297 nan 8.230 nan 0.000 0.434 266 K N -0.080 120.303 120.400 -0.027 0.000 2.103 266 K HA -0.081 4.239 4.320 0.000 0.000 0.204 266 K C 2.241 178.835 176.600 -0.010 0.000 1.052 266 K CA 1.217 57.499 56.287 -0.009 0.000 0.945 266 K CB -0.179 32.320 32.500 -0.002 0.000 0.722 266 K HN 0.262 nan 8.250 nan 0.000 0.443 267 A N 1.314 124.139 122.820 0.008 0.000 1.969 267 A HA -0.075 4.245 4.320 0.000 0.000 0.218 267 A C 1.939 179.469 177.584 -0.090 0.000 1.169 267 A CA 1.091 53.152 52.037 0.040 0.000 0.635 267 A CB -0.440 18.703 19.000 0.237 0.000 0.810 267 A HN 0.162 nan 8.150 nan 0.000 0.445 268 L N -0.395 120.738 121.223 -0.151 0.000 2.599 268 L HA 0.137 4.477 4.340 0.000 0.000 0.230 268 L C 1.338 178.154 176.870 -0.090 0.000 1.141 268 L CA -0.097 54.578 54.840 -0.274 0.000 0.877 268 L CB -0.477 41.205 42.059 -0.628 0.000 1.009 268 L HN 0.371 nan 8.230 nan 0.000 0.447 269 A N 0.032 122.834 122.820 -0.031 0.000 2.477 269 A HA 0.432 4.752 4.320 0.000 0.000 0.246 269 A C 1.417 179.010 177.584 0.016 0.000 1.078 269 A CA 0.608 52.665 52.037 0.033 0.000 0.770 269 A CB 0.046 19.061 19.000 0.025 0.000 1.011 269 A HN 0.507 nan 8.150 nan 0.000 0.494 270 G N 0.897 109.725 108.800 0.047 0.000 2.205 270 G HA2 -0.192 3.768 3.960 0.000 0.000 0.261 270 G HA3 -0.192 3.768 3.960 0.000 0.000 0.261 270 G C 0.311 175.225 174.900 0.023 0.000 0.980 270 G CA 0.233 45.348 45.100 0.026 0.000 0.632 270 G HN 1.337 nan 8.290 nan 0.000 0.533 271 V N 3.534 123.471 119.914 0.039 0.000 2.607 271 V HA 0.493 4.613 4.120 0.000 0.000 0.289 271 V C -1.086 175.099 176.094 0.152 0.000 1.053 271 V CA -1.171 61.156 62.300 0.046 0.000 0.996 271 V CB 1.449 33.260 31.823 -0.020 0.000 0.995 271 V HN 0.269 nan 8.190 nan 0.000 0.476 272 P HA 0.178 nan 4.420 nan 0.000 0.271 272 P C -0.421 176.948 177.300 0.115 0.000 1.216 272 P CA 0.060 63.222 63.100 0.104 0.000 0.776 272 P CB 1.004 32.752 31.700 0.080 0.000 0.881 273 V N 0.082 120.003 119.914 0.011 0.000 3.083 273 V HA 0.789 4.909 4.120 0.000 0.000 0.306 273 V C 0.099 176.157 176.094 -0.061 0.000 1.077 273 V CA -0.496 61.713 62.300 -0.151 0.000 1.073 273 V CB 0.505 32.170 31.823 -0.263 0.000 1.081 273 V HN 0.843 nan 8.190 nan 0.000 0.474 274 A N 1.219 123.984 122.820 -0.092 0.000 2.486 274 A HA 0.892 5.212 4.320 0.000 0.000 0.277 274 A C -0.942 176.654 177.584 0.020 0.000 1.282 274 A CA -0.492 51.562 52.037 0.029 0.000 0.784 274 A CB 1.555 20.617 19.000 0.105 0.000 1.350 274 A HN 1.505 nan 8.150 nan 0.000 0.454 275 H N -1.308 117.729 119.070 -0.055 0.000 3.038 275 H HA 0.684 5.240 4.556 0.000 0.000 0.362 275 H C -1.820 173.438 175.328 -0.118 0.000 1.167 275 H CA -0.483 55.488 56.048 -0.128 0.000 1.197 275 H CB 1.056 30.718 29.762 -0.167 0.000 1.840 275 H HN 0.520 nan 8.280 nan 0.000 0.540 276 I N 3.400 123.467 120.570 -0.837 0.000 2.433 276 I HA 0.265 4.435 4.170 0.000 0.000 0.292 276 I C -0.625 174.986 176.117 -0.844 0.000 1.001 276 I CA -0.707 60.112 61.300 -0.802 0.000 1.119 276 I CB 1.897 39.416 38.000 -0.800 0.000 1.289 276 I HN 0.527 nan 8.210 nan 0.000 0.438 277 E N 4.860 124.763 120.200 -0.494 0.000 2.437 277 E HA 0.522 4.872 4.350 0.000 0.000 0.238 277 E C 0.308 176.798 176.600 -0.183 0.000 0.969 277 E CA 0.272 56.498 56.400 -0.289 0.000 0.759 277 E CB 0.741 30.366 29.700 -0.126 0.000 1.283 277 E HN 0.787 nan 8.360 nan 0.000 0.416 278 G N 2.920 111.616 108.800 -0.172 0.000 2.595 278 G HA2 -0.419 3.541 3.960 0.000 0.000 0.297 278 G HA3 -0.419 3.541 3.960 0.000 0.000 0.297 278 G C 1.047 175.901 174.900 -0.078 0.000 1.181 278 G CA 0.798 45.840 45.100 -0.096 0.000 0.963 278 G HN 0.878 nan 8.290 nan 0.000 0.541 279 T N -0.834 113.712 114.554 -0.015 0.000 3.086 279 T HA 0.438 4.788 4.350 0.000 0.000 0.250 279 T C 0.791 175.579 174.700 0.147 0.000 1.074 279 T CA 1.120 63.274 62.100 0.090 0.000 0.988 279 T CB 0.192 69.110 68.868 0.083 0.000 0.988 279 T HN 0.586 nan 8.240 nan 0.000 0.530 280 K N 1.645 122.043 120.400 -0.003 0.000 2.248 280 K HA 0.350 4.670 4.320 0.000 0.000 0.281 280 K C -1.472 175.093 176.600 -0.058 0.000 1.054 280 K CA -0.607 55.666 56.287 -0.023 0.000 0.903 280 K CB 0.632 32.935 32.500 -0.328 0.000 1.077 280 K HN 0.212 nan 8.250 nan 0.000 0.474 281 Y N 3.013 123.288 120.300 -0.042 0.000 2.434 281 Y HA 0.154 4.704 4.550 0.000 0.000 0.341 281 Y C 0.444 176.424 175.900 0.132 0.000 0.965 281 Y CA -0.562 57.537 58.100 -0.002 0.000 1.205 281 Y CB 0.512 38.897 38.460 -0.125 0.000 1.121 281 Y HN 0.449 nan 8.280 nan 0.000 0.507 282 H N 3.931 123.108 119.070 0.178 0.000 2.481 282 H HA 0.376 4.932 4.556 0.000 0.000 0.339 282 H C -0.398 175.040 175.328 0.184 0.000 1.131 282 H CA -0.668 55.502 56.048 0.203 0.000 1.301 282 H CB 1.889 31.732 29.762 0.134 0.000 1.476 282 H HN 0.506 nan 8.280 nan 0.000 0.529 283 L N 2.370 123.732 121.223 0.231 0.000 2.357 283 L HA 0.153 4.493 4.340 0.000 0.000 0.273 283 L C 1.098 178.038 176.870 0.117 0.000 1.080 283 L CA -0.520 54.401 54.840 0.135 0.000 0.803 283 L CB 0.892 42.945 42.059 -0.011 0.000 1.174 283 L HN 0.451 nan 8.230 nan 0.000 0.443 284 K N 0.577 121.026 120.400 0.083 0.000 2.358 284 K HA 0.241 4.561 4.320 0.000 0.000 0.200 284 K C -0.195 176.430 176.600 0.041 0.000 1.030 284 K CA 0.142 56.458 56.287 0.049 0.000 1.097 284 K CB 0.919 33.429 32.500 0.016 0.000 0.862 284 K HN 0.439 nan 8.250 nan 0.000 0.534 285 S N -0.494 115.233 115.700 0.046 0.000 2.536 285 S HA 0.752 5.222 4.470 0.000 0.000 0.271 285 S C -0.823 173.805 174.600 0.047 0.000 1.134 285 S CA -0.156 58.076 58.200 0.054 0.000 0.897 285 S CB 1.671 64.907 63.200 0.061 0.000 1.094 285 S HN 0.390 nan 8.310 nan 0.000 0.473 286 G N 2.878 111.725 108.800 0.077 0.000 2.321 286 G HA2 0.461 4.421 3.960 0.000 0.000 0.298 286 G HA3 0.461 4.421 3.960 0.000 0.000 0.298 286 G C -1.795 173.185 174.900 0.134 0.000 1.385 286 G CA -0.478 44.656 45.100 0.058 0.000 0.856 286 G HN 1.232 nan 8.290 nan 0.000 0.584 287 H N -2.544 116.597 119.070 0.118 0.000 2.990 287 H HA 0.848 5.404 4.556 0.000 0.000 0.336 287 H C -2.034 173.383 175.328 0.149 0.000 1.306 287 H CA -0.867 55.251 56.048 0.117 0.000 1.118 287 H CB 1.602 31.401 29.762 0.061 0.000 1.856 287 H HN 1.410 nan 8.280 nan 0.000 0.538 288 V N 1.048 121.042 119.914 0.134 0.000 3.077 288 V HA 0.422 4.542 4.120 0.000 0.000 0.299 288 V C -0.797 175.288 176.094 -0.015 0.000 1.276 288 V CA 0.026 62.303 62.300 -0.038 0.000 0.993 288 V CB 2.286 33.994 31.823 -0.191 0.000 1.076 288 V HN 1.269 nan 8.190 nan 0.000 0.434 289 T N 2.619 117.130 114.554 -0.072 0.000 2.795 289 T HA 0.757 5.107 4.350 0.000 0.000 0.282 289 T C -0.376 174.231 174.700 -0.154 0.000 0.980 289 T CA -0.466 61.591 62.100 -0.072 0.000 1.012 289 T CB 0.924 69.765 68.868 -0.044 0.000 0.936 289 T HN 0.813 nan 8.240 nan 0.000 0.457 290 c N 2.472 120.988 118.600 -0.140 0.000 2.779 290 c HA 0.656 5.226 4.570 0.000 0.000 0.314 290 c C -0.083 173.938 174.090 -0.116 0.000 1.231 290 c CA -0.894 55.324 56.329 -0.186 0.000 1.652 290 c CB 1.582 43.965 42.510 -0.212 0.000 2.198 290 c HN 0.960 nan 8.230 nan 0.000 0.483 291 E N 0.872 121.006 120.200 -0.111 0.000 2.158 291 E HA 0.521 4.871 4.350 0.000 0.000 0.271 291 E C -1.340 175.229 176.600 -0.053 0.000 0.911 291 E CA -0.306 56.053 56.400 -0.067 0.000 0.767 291 E CB 1.853 31.518 29.700 -0.058 0.000 1.120 291 E HN 0.417 nan 8.360 nan 0.000 0.405 292 V N 2.235 122.128 119.914 -0.036 0.000 2.370 292 V HA 0.453 4.573 4.120 0.000 0.000 0.283 292 V C 0.481 176.567 176.094 -0.014 0.000 1.023 292 V CA -0.783 61.504 62.300 -0.022 0.000 0.857 292 V CB 1.613 33.423 31.823 -0.022 0.000 0.985 292 V HN 0.768 nan 8.190 nan 0.000 0.443 293 G N 3.764 112.561 108.800 -0.006 0.000 2.319 293 G HA2 0.548 4.508 3.960 0.000 0.000 0.308 293 G HA3 0.548 4.508 3.960 0.000 0.000 0.308 293 G C 0.257 175.157 174.900 -0.000 0.000 1.117 293 G CA -0.385 44.713 45.100 -0.003 0.000 0.903 293 G HN 0.732 nan 8.290 nan 0.000 0.436 294 L N 2.163 123.385 121.223 -0.002 0.000 2.590 294 L HA 0.110 4.450 4.340 0.000 0.000 0.227 294 L C 2.512 179.385 176.870 0.005 0.000 1.099 294 L CA -0.011 54.829 54.840 0.000 0.000 0.872 294 L CB 0.123 42.179 42.059 -0.006 0.000 1.088 294 L HN 0.622 nan 8.230 nan 0.000 0.479 295 E N 0.937 121.140 120.200 0.004 0.000 2.187 295 E HA -0.252 4.098 4.350 0.000 0.000 0.199 295 E C 1.050 177.656 176.600 0.010 0.000 1.004 295 E CA 1.357 57.760 56.400 0.005 0.000 0.813 295 E CB -0.341 29.361 29.700 0.003 0.000 0.736 295 E HN 0.306 nan 8.360 nan 0.000 0.468 296 K N 0.540 120.948 120.400 0.014 0.000 2.404 296 K HA 0.268 4.588 4.320 0.000 0.000 0.194 296 K C 0.707 177.326 176.600 0.031 0.000 1.023 296 K CA -0.097 56.201 56.287 0.019 0.000 1.094 296 K CB 0.200 32.711 32.500 0.018 0.000 0.841 296 K HN 0.223 nan 8.250 nan 0.000 0.523 297 L N 2.529 123.774 121.223 0.036 0.000 2.349 297 L HA 0.175 4.515 4.340 0.000 0.000 0.275 297 L C 0.402 177.308 176.870 0.060 0.000 1.115 297 L CA -0.229 54.648 54.840 0.061 0.000 0.820 297 L CB 0.637 42.729 42.059 0.055 0.000 1.135 297 L HN 0.023 nan 8.230 nan 0.000 0.445 298 K N 3.231 123.682 120.400 0.086 0.000 2.371 298 K HA 0.617 4.937 4.320 0.000 0.000 0.251 298 K C -0.984 175.673 176.600 0.096 0.000 0.934 298 K CA -0.875 55.445 56.287 0.055 0.000 0.798 298 K CB 2.330 34.837 32.500 0.013 0.000 1.204 298 K HN 0.394 nan 8.250 nan 0.000 0.427 299 M N 1.667 121.303 119.600 0.059 0.000 2.202 299 M HA 0.186 4.666 4.480 0.000 0.000 0.316 299 M C 0.028 176.313 176.300 -0.025 0.000 1.138 299 M CA -0.044 55.302 55.300 0.077 0.000 1.151 299 M CB 0.773 33.392 32.600 0.032 0.000 1.422 299 M HN 0.587 nan 8.290 nan 0.000 0.471 300 K N -0.091 120.290 120.400 -0.031 0.000 2.221 300 K HA 0.456 4.776 4.320 0.000 0.000 0.258 300 K C 0.337 176.785 176.600 -0.252 0.000 0.944 300 K CA 0.189 56.372 56.287 -0.174 0.000 0.823 300 K CB 1.351 33.704 32.500 -0.246 0.000 1.113 300 K HN 0.848 nan 8.250 nan 0.000 0.431 301 G N 3.049 111.540 108.800 -0.515 0.000 2.147 301 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 301 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 301 G C 0.512 174.944 174.900 -0.781 0.000 1.005 301 G CA 0.335 44.715 45.100 -1.200 0.000 0.713 301 G HN 0.633 nan 8.290 nan 0.000 0.515 302 L N 0.447 121.434 121.223 -0.394 0.000 2.275 302 L HA 0.018 4.358 4.340 0.000 0.000 0.215 302 L C 2.778 179.560 176.870 -0.146 0.000 1.119 302 L CA 1.992 56.709 54.840 -0.205 0.000 0.790 302 L CB -0.217 41.769 42.059 -0.121 0.000 0.919 302 L HN 0.567 nan 8.230 nan 0.000 0.443 303 T N -4.665 109.791 114.554 -0.164 0.000 3.145 303 T HA 0.105 4.455 4.350 0.000 0.000 0.255 303 T C 0.384 175.157 174.700 0.121 0.000 1.039 303 T CA -0.452 61.637 62.100 -0.019 0.000 0.928 303 T CB -0.161 68.709 68.868 0.003 0.000 1.029 303 T HN -0.114 nan 8.240 nan 0.000 0.554 304 Y N 3.345 123.642 120.300 -0.004 0.000 2.299 304 Y HA 0.445 4.995 4.550 0.000 0.000 0.335 304 Y C 1.560 177.458 175.900 -0.003 0.000 1.287 304 Y CA -1.694 56.403 58.100 -0.005 0.000 1.424 304 Y CB 0.174 38.628 38.460 -0.010 0.000 1.326 304 Y HN 0.223 nan 8.280 nan 0.000 0.567 305 T N -0.489 114.164 114.554 0.164 0.000 2.816 305 T HA 0.377 4.727 4.350 0.000 0.000 0.282 305 T C 0.353 175.103 174.700 0.084 0.000 0.993 305 T CA -1.133 61.022 62.100 0.092 0.000 0.994 305 T CB 0.550 69.453 68.868 0.058 0.000 1.025 305 T HN 0.273 nan 8.240 nan 0.000 0.529 306 M N 0.856 120.493 119.600 0.062 0.000 2.245 306 M HA 0.181 4.661 4.480 0.000 0.000 0.344 306 M C 0.353 176.684 176.300 0.052 0.000 1.170 306 M CA -0.716 54.617 55.300 0.055 0.000 1.135 306 M CB -0.393 32.238 32.600 0.052 0.000 1.574 306 M HN 0.794 nan 8.290 nan 0.000 0.452 307 c N 2.024 120.639 118.600 0.024 0.000 2.689 307 c HA 0.027 4.597 4.570 0.000 0.000 0.409 307 c C 1.063 175.269 174.090 0.194 0.000 1.293 307 c CA -0.762 55.540 56.329 -0.045 0.000 2.136 307 c CB -0.142 42.140 42.510 -0.380 0.000 2.719 307 c HN 0.707 nan 8.230 nan 0.000 0.644 308 D N 1.329 121.931 120.400 0.336 0.000 2.451 308 D HA -0.027 4.613 4.640 0.000 0.000 0.254 308 D C 0.920 177.420 176.300 0.333 0.000 1.204 308 D CA 0.431 54.592 54.000 0.270 0.000 0.896 308 D CB 0.478 41.391 40.800 0.188 0.000 1.136 308 D HN 0.503 nan 8.370 nan 0.000 0.499 309 K N 1.933 122.488 120.400 0.258 0.000 2.442 309 K HA -0.078 4.242 4.320 0.000 0.000 0.198 309 K C 1.431 178.184 176.600 0.256 0.000 1.044 309 K CA 0.821 57.279 56.287 0.284 0.000 0.948 309 K CB 0.253 32.846 32.500 0.155 0.000 0.762 309 K HN 0.352 nan 8.250 nan 0.000 0.472 310 T N 0.572 115.224 114.554 0.163 0.000 3.065 310 T HA 0.066 4.416 4.350 0.000 0.000 0.252 310 T C 0.862 175.573 174.700 0.018 0.000 1.099 310 T CA 0.478 62.629 62.100 0.084 0.000 1.063 310 T CB 0.282 69.168 68.868 0.031 0.000 0.948 310 T HN 0.078 nan 8.240 nan 0.000 0.506 311 K N 1.014 121.383 120.400 -0.052 0.000 2.498 311 K HA 0.259 4.579 4.320 0.000 0.000 0.207 311 K C -0.676 175.726 176.600 -0.329 0.000 1.033 311 K CA -0.146 55.958 56.287 -0.305 0.000 1.138 311 K CB 0.209 32.278 32.500 -0.718 0.000 0.860 311 K HN 0.287 nan 8.250 nan 0.000 0.490 312 F N 1.557 121.530 119.950 0.039 0.000 2.422 312 F HA 0.250 4.777 4.527 0.000 0.000 0.333 312 F C 1.080 176.798 175.800 -0.136 0.000 1.095 312 F CA -0.388 57.608 58.000 -0.007 0.000 1.038 312 F CB 1.553 40.513 39.000 -0.067 0.000 1.156 312 F HN -0.104 nan 8.300 nan 0.000 0.483 313 T N -2.027 112.552 114.554 0.043 0.000 2.896 313 T HA 0.454 4.804 4.350 0.000 0.000 0.297 313 T C -1.361 173.293 174.700 -0.075 0.000 1.108 313 T CA -1.056 61.016 62.100 -0.046 0.000 1.004 313 T CB 1.000 69.890 68.868 0.036 0.000 1.159 313 T HN 0.436 nan 8.240 nan 0.000 0.499 314 W N 1.500 122.883 121.300 0.139 0.000 2.335 314 W HA 0.541 5.201 4.660 0.000 0.000 0.306 314 W C 1.489 178.062 176.519 0.090 0.000 1.216 314 W CA -0.716 56.695 57.345 0.109 0.000 1.237 314 W CB 1.412 30.932 29.460 0.100 0.000 1.243 314 W HN 0.871 nan 8.180 nan 0.000 0.493 315 K N 1.983 122.574 120.400 0.319 0.000 2.128 315 K HA 0.157 4.477 4.320 0.000 0.000 0.202 315 K C 0.276 176.987 176.600 0.185 0.000 1.050 315 K CA 1.000 57.413 56.287 0.210 0.000 0.966 315 K CB 0.295 32.899 32.500 0.174 0.000 0.759 315 K HN 0.300 nan 8.250 nan 0.000 0.454 316 R N 0.639 121.262 120.500 0.205 0.000 2.500 316 R HA 0.395 4.735 4.340 0.000 0.000 0.299 316 R C -1.257 175.065 176.300 0.036 0.000 1.038 316 R CA -0.559 55.596 56.100 0.093 0.000 0.903 316 R CB 1.907 32.233 30.300 0.044 0.000 1.177 316 R HN 0.174 nan 8.270 nan 0.000 0.455 317 A N 4.529 127.282 122.820 -0.113 0.000 2.466 317 A HA 0.277 4.597 4.320 0.000 0.000 0.238 317 A C -2.030 175.204 177.584 -0.584 0.000 1.074 317 A CA -0.914 50.805 52.037 -0.530 0.000 0.774 317 A CB -0.274 18.445 19.000 -0.468 0.000 1.015 317 A HN 0.364 nan 8.150 nan 0.000 0.498 318 P HA 0.126 nan 4.420 nan 0.000 0.261 318 P C -0.173 176.799 177.300 -0.547 0.000 1.173 318 P CA 0.827 63.458 63.100 -0.781 0.000 0.760 318 P CB 0.538 31.648 31.700 -0.984 0.000 0.783 319 T N 1.623 115.894 114.554 -0.471 0.000 2.900 319 T HA 0.169 4.519 4.350 0.000 0.000 0.303 319 T C -1.259 173.342 174.700 -0.164 0.000 1.142 319 T CA -0.783 61.208 62.100 -0.181 0.000 1.007 319 T CB 0.888 69.709 68.868 -0.078 0.000 1.156 319 T HN 0.208 nan 8.240 nan 0.000 0.490 320 D N 1.825 122.300 120.400 0.125 0.000 2.417 320 D HA 0.090 4.730 4.640 0.000 0.000 0.250 320 D C 1.329 177.660 176.300 0.052 0.000 1.166 320 D CA 0.299 54.391 54.000 0.152 0.000 0.881 320 D CB 1.306 42.253 40.800 0.245 0.000 1.164 320 D HN 0.625 nan 8.370 nan 0.000 0.467 321 S N 2.427 118.153 115.700 0.044 0.000 2.496 321 S HA 0.101 4.571 4.470 0.000 0.000 0.224 321 S C 1.552 176.137 174.600 -0.024 0.000 0.996 321 S CA 0.714 58.952 58.200 0.064 0.000 0.927 321 S CB 0.363 63.666 63.200 0.172 0.000 0.774 321 S HN 0.779 nan 8.310 nan 0.000 0.524 322 G N 0.558 109.330 108.800 -0.047 0.000 2.175 322 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 322 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 322 G C 0.223 174.953 174.900 -0.283 0.000 0.982 322 G CA 0.348 45.343 45.100 -0.174 0.000 0.641 322 G HN 0.702 nan 8.290 nan 0.000 0.527 323 H N 0.235 119.377 119.070 0.120 0.000 2.567 323 H HA 0.352 4.908 4.556 0.000 0.000 0.267 323 H C 0.553 175.951 175.328 0.116 0.000 1.148 323 H CA -0.176 55.978 56.048 0.177 0.000 1.031 323 H CB 0.591 30.543 29.762 0.316 0.000 1.691 323 H HN 0.220 nan 8.280 nan 0.000 0.588 324 D N 1.020 121.499 120.400 0.132 0.000 2.907 324 D HA -0.144 4.496 4.640 0.000 0.000 0.226 324 D C 0.160 176.477 176.300 0.029 0.000 1.141 324 D CA 1.626 55.663 54.000 0.062 0.000 0.779 324 D CB -1.366 39.447 40.800 0.022 0.000 1.095 324 D HN 0.599 nan 8.370 nan 0.000 0.430 325 T N -4.005 110.588 114.554 0.066 0.000 2.907 325 T HA 0.730 5.080 4.350 0.000 0.000 0.290 325 T C -0.105 174.570 174.700 -0.041 0.000 1.066 325 T CA -0.832 61.273 62.100 0.009 0.000 1.012 325 T CB 2.885 71.795 68.868 0.071 0.000 1.184 325 T HN -0.121 nan 8.240 nan 0.000 0.522 326 V N 1.595 121.409 119.914 -0.168 0.000 2.495 326 V HA 0.708 4.828 4.120 0.000 0.000 0.298 326 V C 0.124 176.052 176.094 -0.277 0.000 1.031 326 V CA -0.840 61.237 62.300 -0.372 0.000 0.871 326 V CB 1.294 32.672 31.823 -0.742 0.000 0.988 326 V HN 1.041 nan 8.190 nan 0.000 0.432 327 V N 3.311 123.086 119.914 -0.233 0.000 2.815 327 V HA 0.917 5.037 4.120 0.000 0.000 0.314 327 V C -0.475 175.521 176.094 -0.165 0.000 1.064 327 V CA -0.658 61.568 62.300 -0.124 0.000 0.952 327 V CB 1.780 33.684 31.823 0.134 0.000 1.020 327 V HN 1.065 nan 8.190 nan 0.000 0.439 328 M N 0.807 120.356 119.600 -0.086 0.000 2.833 328 M HA 0.730 5.210 4.480 0.000 0.000 0.270 328 M C -1.622 174.774 176.300 0.159 0.000 1.209 328 M CA -0.547 54.750 55.300 -0.005 0.000 0.826 328 M CB 2.494 35.083 32.600 -0.019 0.000 1.657 328 M HN 0.840 nan 8.290 nan 0.000 0.492 329 E N 1.721 122.071 120.200 0.251 0.000 2.291 329 E HA 0.624 4.974 4.350 0.000 0.000 0.276 329 E C -1.769 175.007 176.600 0.293 0.000 0.896 329 E CA -0.821 55.746 56.400 0.278 0.000 0.774 329 E CB 3.012 32.875 29.700 0.272 0.000 1.227 329 E HN 0.754 nan 8.360 nan 0.000 0.413 330 V N 0.629 120.676 119.914 0.221 0.000 2.994 330 V HA 0.763 4.883 4.120 0.000 0.000 0.318 330 V C -0.290 175.939 176.094 0.226 0.000 1.085 330 V CA -0.406 62.000 62.300 0.176 0.000 0.998 330 V CB 1.790 33.644 31.823 0.050 0.000 1.063 330 V HN 0.620 nan 8.190 nan 0.000 0.447 331 T N 3.177 117.859 114.554 0.213 0.000 2.856 331 T HA 0.658 5.008 4.350 0.000 0.000 0.283 331 T C -1.208 173.603 174.700 0.185 0.000 1.008 331 T CA 0.025 62.232 62.100 0.179 0.000 0.997 331 T CB 1.344 70.277 68.868 0.108 0.000 0.992 331 T HN 0.740 nan 8.240 nan 0.000 0.454 332 F N 2.514 122.411 119.950 -0.089 0.000 2.507 332 F HA 0.484 5.011 4.527 0.000 0.000 0.325 332 F C 0.867 176.527 175.800 -0.233 0.000 1.116 332 F CA -0.945 56.846 58.000 -0.349 0.000 0.930 332 F CB 1.799 40.530 39.000 -0.449 0.000 1.146 332 F HN 0.527 nan 8.300 nan 0.000 0.447 333 S N 2.411 117.597 115.700 -0.856 0.000 2.554 333 S HA 0.418 4.888 4.470 0.000 0.000 0.226 333 S C 0.693 174.820 174.600 -0.789 0.000 0.980 333 S CA 0.013 57.843 58.200 -0.616 0.000 0.939 333 S CB -0.201 62.771 63.200 -0.380 0.000 0.832 333 S HN 0.780 nan 8.310 nan 0.000 0.486 334 G N 1.721 109.566 108.800 -1.591 0.000 2.543 334 G HA2 0.502 4.462 3.960 0.000 0.000 0.267 334 G HA3 0.502 4.462 3.960 0.000 0.000 0.267 334 G C -0.227 174.507 174.900 -0.277 0.000 1.406 334 G CA -0.279 44.261 45.100 -0.935 0.000 1.048 334 G HN 0.422 nan 8.290 nan 0.000 0.548 335 T N -0.815 113.752 114.554 0.022 0.000 2.817 335 T HA 0.539 4.889 4.350 0.000 0.000 0.293 335 T C -0.202 174.608 174.700 0.184 0.000 0.964 335 T CA -0.417 61.733 62.100 0.083 0.000 1.085 335 T CB 1.290 70.172 68.868 0.023 0.000 0.921 335 T HN 0.397 nan 8.240 nan 0.000 0.502 336 K N 3.017 123.469 120.400 0.087 0.000 2.123 336 K HA 0.609 4.929 4.320 0.000 0.000 0.248 336 K C -2.254 174.273 176.600 -0.122 0.000 0.969 336 K CA -2.030 54.257 56.287 0.000 0.000 0.882 336 K CB 0.924 33.441 32.500 0.028 0.000 1.080 336 K HN 0.509 nan 8.250 nan 0.000 0.441 337 P HA 0.369 nan 4.420 nan 0.000 0.283 337 P C -0.856 176.167 177.300 -0.462 0.000 1.271 337 P CA -0.582 62.258 63.100 -0.434 0.000 0.841 337 P CB 0.900 32.105 31.700 -0.825 0.000 1.122 338 c N -1.429 117.025 118.600 -0.243 0.000 3.312 338 c HA 0.612 5.182 4.570 0.000 0.000 0.332 338 c C -0.550 173.602 174.090 0.103 0.000 1.340 338 c CA -1.130 55.169 56.329 -0.050 0.000 1.265 338 c CB 1.061 43.483 42.510 -0.146 0.000 1.563 338 c HN 0.561 nan 8.230 nan 0.000 0.471 339 R N 0.880 121.457 120.500 0.127 0.000 2.308 339 R HA 0.646 4.986 4.340 0.000 0.000 0.305 339 R C -0.403 175.911 176.300 0.023 0.000 1.053 339 R CA -0.209 55.943 56.100 0.086 0.000 0.957 339 R CB 0.654 30.995 30.300 0.067 0.000 1.022 339 R HN 0.669 nan 8.270 nan 0.000 0.461 340 I N 5.640 126.210 120.570 0.000 0.000 2.471 340 I HA 0.125 4.295 4.170 0.000 0.000 0.286 340 I C -1.638 174.409 176.117 -0.118 0.000 1.079 340 I CA -1.791 59.465 61.300 -0.074 0.000 1.398 340 I CB 0.967 38.880 38.000 -0.146 0.000 1.403 340 I HN 0.344 nan 8.210 nan 0.000 0.530 341 P HA 0.166 nan 4.420 nan 0.000 0.256 341 P C -0.666 176.548 177.300 -0.144 0.000 1.689 341 P CA -0.081 62.961 63.100 -0.097 0.000 1.124 341 P CB 0.244 31.924 31.700 -0.034 0.000 1.766 342 V N 4.698 124.542 119.914 -0.117 0.000 2.532 342 V HA 0.709 4.829 4.120 0.000 0.000 0.295 342 V C 0.668 176.750 176.094 -0.021 0.000 1.041 342 V CA -0.584 61.663 62.300 -0.088 0.000 0.926 342 V CB 1.507 33.274 31.823 -0.093 0.000 0.992 342 V HN 0.597 nan 8.190 nan 0.000 0.457 343 R N 2.457 122.979 120.500 0.037 0.000 2.752 343 R HA 0.892 5.232 4.340 0.000 0.000 0.277 343 R C -1.590 174.792 176.300 0.137 0.000 1.024 343 R CA -0.733 55.405 56.100 0.064 0.000 0.866 343 R CB 1.744 32.075 30.300 0.052 0.000 1.278 343 R HN 1.103 nan 8.270 nan 0.000 0.473 344 A N 0.602 123.502 122.820 0.133 0.000 2.574 344 A HA 0.684 5.004 4.320 0.000 0.000 0.297 344 A C -1.043 176.635 177.584 0.156 0.000 1.062 344 A CA -0.249 51.887 52.037 0.164 0.000 0.686 344 A CB 1.999 21.055 19.000 0.093 0.000 1.285 344 A HN 1.216 nan 8.150 nan 0.000 0.403 345 V N -1.152 118.877 119.914 0.192 0.000 2.962 345 V HA 0.968 5.088 4.120 0.000 0.000 0.313 345 V C 0.258 176.435 176.094 0.140 0.000 1.099 345 V CA -0.456 61.935 62.300 0.153 0.000 0.971 345 V CB 1.301 33.228 31.823 0.174 0.000 1.028 345 V HN 2.146 nan 8.190 nan 0.000 0.430 346 A N 2.012 124.902 122.820 0.116 0.000 2.354 346 A HA 0.432 4.752 4.320 0.000 0.000 0.269 346 A C 0.285 177.966 177.584 0.161 0.000 1.109 346 A CA -0.329 51.785 52.037 0.129 0.000 0.800 346 A CB -0.152 18.908 19.000 0.099 0.000 1.045 346 A HN 1.272 nan 8.150 nan 0.000 0.489 347 H N 1.019 120.136 119.070 0.078 0.000 3.157 347 H HA 0.170 4.726 4.556 0.000 0.000 0.299 347 H C 1.427 176.791 175.328 0.060 0.000 0.961 347 H CA 1.942 58.033 56.048 0.072 0.000 1.428 347 H CB 0.180 29.981 29.762 0.065 0.000 1.459 347 H HN 1.345 nan 8.280 nan 0.000 0.566 348 G N 3.776 112.657 108.800 0.136 0.000 2.232 348 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 348 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 348 G C -0.028 174.921 174.900 0.082 0.000 0.996 348 G CA 0.215 45.404 45.100 0.148 0.000 0.626 348 G HN 0.670 nan 8.290 nan 0.000 0.509 349 S N 2.254 118.000 115.700 0.077 0.000 2.130 349 S HA 0.501 4.971 4.470 0.000 0.000 0.165 349 S C -1.183 173.448 174.600 0.052 0.000 1.677 349 S CA -0.337 57.897 58.200 0.057 0.000 1.227 349 S CB 2.124 65.358 63.200 0.057 0.000 1.115 349 S HN 0.355 nan 8.310 nan 0.000 0.452 350 P HA -0.045 nan 4.420 nan 0.000 0.230 350 P C 0.197 177.503 177.300 0.010 0.000 1.158 350 P CA 0.807 63.927 63.100 0.033 0.000 0.769 350 P CB 0.306 32.013 31.700 0.012 0.000 0.807 351 D N -0.257 120.150 120.400 0.012 0.000 2.271 351 D HA 0.022 4.662 4.640 0.000 0.000 0.206 351 D C 0.626 176.930 176.300 0.007 0.000 0.967 351 D CA 0.558 54.559 54.000 0.002 0.000 0.867 351 D CB 0.423 41.224 40.800 0.002 0.000 0.960 351 D HN 0.081 nan 8.370 nan 0.000 0.509 352 V N 2.630 122.556 119.914 0.021 0.000 2.385 352 V HA 0.102 4.222 4.120 0.000 0.000 0.269 352 V C 0.352 176.465 176.094 0.031 0.000 1.043 352 V CA -0.954 61.359 62.300 0.022 0.000 0.906 352 V CB 1.125 32.963 31.823 0.025 0.000 0.995 352 V HN 0.006 nan 8.190 nan 0.000 0.467 353 N N 4.339 123.053 118.700 0.023 0.000 2.442 353 N HA 0.112 4.852 4.740 0.000 0.000 0.265 353 N C 0.453 175.980 175.510 0.028 0.000 1.138 353 N CA -0.112 52.956 53.050 0.030 0.000 0.956 353 N CB 1.754 40.250 38.487 0.016 0.000 1.067 353 N HN 0.553 nan 8.380 nan 0.000 0.474 354 V N 1.127 121.064 119.914 0.038 0.000 3.427 354 V HA 0.532 4.652 4.120 0.000 0.000 0.305 354 V C 0.699 176.803 176.094 0.016 0.000 1.412 354 V CA -0.331 61.986 62.300 0.028 0.000 1.086 354 V CB -0.593 31.253 31.823 0.039 0.000 0.964 354 V HN 0.620 nan 8.190 nan 0.000 0.439 355 A N 1.564 124.392 122.820 0.014 0.000 2.409 355 A HA 0.769 5.089 4.320 0.000 0.000 0.267 355 A C -0.098 177.473 177.584 -0.021 0.000 1.127 355 A CA -0.198 51.835 52.037 -0.006 0.000 0.795 355 A CB 0.099 19.097 19.000 -0.003 0.000 1.061 355 A HN 0.561 nan 8.150 nan 0.000 0.502 356 M N 3.934 123.512 119.600 -0.036 0.000 2.036 356 M HA 0.303 4.783 4.480 0.000 0.000 0.337 356 M C -0.831 175.438 176.300 -0.051 0.000 1.012 356 M CA 0.159 55.433 55.300 -0.043 0.000 0.962 356 M CB 0.912 33.480 32.600 -0.054 0.000 1.423 356 M HN 0.525 nan 8.290 nan 0.000 0.405 357 L N 3.664 124.861 121.223 -0.043 0.000 2.380 357 L HA 0.212 4.552 4.340 0.000 0.000 0.273 357 L C 1.029 177.880 176.870 -0.031 0.000 1.138 357 L CA -0.334 54.480 54.840 -0.044 0.000 0.832 357 L CB 0.798 42.833 42.059 -0.040 0.000 1.124 357 L HN 0.756 nan 8.230 nan 0.000 0.454 358 I N 0.534 121.096 120.570 -0.014 0.000 2.556 358 I HA -0.014 4.156 4.170 0.000 0.000 0.251 358 I C 1.093 177.229 176.117 0.032 0.000 1.105 358 I CA 0.754 62.074 61.300 0.033 0.000 1.436 358 I CB -0.389 37.691 38.000 0.133 0.000 1.139 358 I HN 0.537 nan 8.210 nan 0.000 0.438 359 T N 5.237 119.822 114.554 0.051 0.000 2.817 359 T HA 0.139 4.489 4.350 0.000 0.000 0.295 359 T C -2.167 172.551 174.700 0.029 0.000 0.958 359 T CA -0.817 61.335 62.100 0.087 0.000 1.157 359 T CB 0.472 69.343 68.868 0.005 0.000 0.898 359 T HN 0.155 nan 8.240 nan 0.000 0.536 360 P HA 0.127 nan 4.420 nan 0.000 0.275 360 P C 0.074 177.398 177.300 0.040 0.000 1.227 360 P CA -0.488 62.623 63.100 0.019 0.000 0.781 360 P CB 0.304 32.013 31.700 0.015 0.000 0.906 361 N N 2.133 120.842 118.700 0.016 0.000 2.725 361 N HA -0.157 4.583 4.740 0.000 0.000 0.280 361 N C -2.081 173.446 175.510 0.028 0.000 1.017 361 N CA 0.106 53.162 53.050 0.009 0.000 0.813 361 N CB -1.250 37.234 38.487 -0.005 0.000 0.931 361 N HN 0.305 nan 8.380 nan 0.000 0.570 362 P HA 0.043 nan 4.420 nan 0.000 0.261 362 P C -0.448 176.881 177.300 0.048 0.000 1.183 362 P CA 0.331 63.450 63.100 0.032 0.000 0.761 362 P CB 0.678 32.367 31.700 -0.017 0.000 0.785 363 T N 0.564 115.174 114.554 0.094 0.000 2.896 363 T HA 0.602 4.952 4.350 0.000 0.000 0.297 363 T C -0.530 174.244 174.700 0.123 0.000 1.108 363 T CA -0.848 61.329 62.100 0.129 0.000 1.004 363 T CB 1.126 70.127 68.868 0.221 0.000 1.159 363 T HN 0.033 nan 8.240 nan 0.000 0.499 364 I N 2.644 123.258 120.570 0.073 0.000 2.330 364 I HA 0.362 4.532 4.170 0.000 0.000 0.286 364 I C 0.445 176.592 176.117 0.050 0.000 1.025 364 I CA -0.543 60.788 61.300 0.050 0.000 1.197 364 I CB 1.116 39.073 38.000 -0.071 0.000 1.358 364 I HN 0.727 nan 8.210 nan 0.000 0.467 365 E N 4.351 124.606 120.200 0.091 0.000 2.602 365 E HA 0.216 4.566 4.350 0.000 0.000 0.255 365 E C 0.658 177.279 176.600 0.035 0.000 1.268 365 E CA -0.330 56.111 56.400 0.068 0.000 1.007 365 E CB 0.766 30.532 29.700 0.109 0.000 1.208 365 E HN 0.401 nan 8.360 nan 0.000 0.584 366 N N 0.506 119.214 118.700 0.014 0.000 2.381 366 N HA -0.150 4.590 4.740 0.000 0.000 0.182 366 N C 0.298 175.826 175.510 0.031 0.000 1.025 366 N CA 0.919 53.977 53.050 0.012 0.000 0.888 366 N CB 0.075 38.559 38.487 -0.004 0.000 0.965 366 N HN 0.330 nan 8.380 nan 0.000 0.438 367 N N -0.919 117.806 118.700 0.042 0.000 2.547 367 N HA 0.272 5.012 4.740 0.000 0.000 0.285 367 N C -0.358 175.186 175.510 0.056 0.000 1.600 367 N CA -0.326 52.750 53.050 0.043 0.000 0.872 367 N CB 0.456 38.961 38.487 0.030 0.000 1.412 367 N HN 0.083 nan 8.380 nan 0.000 0.489 368 G N -1.642 107.204 108.800 0.077 0.000 2.428 368 G HA2 0.682 4.642 3.960 0.000 0.000 0.304 368 G HA3 0.682 4.642 3.960 0.000 0.000 0.304 368 G C -0.449 174.526 174.900 0.126 0.000 1.303 368 G CA 0.307 45.465 45.100 0.096 0.000 0.825 368 G HN 0.926 nan 8.290 nan 0.000 0.484 369 G N -2.417 106.476 108.800 0.154 0.000 2.746 369 G HA2 0.515 4.475 3.960 0.000 0.000 0.685 369 G HA3 0.515 4.475 3.960 0.000 0.000 0.685 369 G C 1.176 176.192 174.900 0.193 0.000 1.350 369 G CA 1.124 46.330 45.100 0.177 0.000 0.837 369 G HN 2.854 nan 8.290 nan 0.000 0.564 370 G N -1.351 107.567 108.800 0.197 0.000 2.428 370 G HA2 0.223 4.183 3.960 0.000 0.000 0.199 370 G HA3 0.223 4.183 3.960 0.000 0.000 0.199 370 G C 0.508 175.546 174.900 0.229 0.000 1.005 370 G CA 0.489 45.714 45.100 0.208 0.000 0.671 370 G HN 2.166 nan 8.290 nan 0.000 0.485 371 F N 2.990 123.017 119.950 0.128 0.000 2.410 371 F HA 0.774 5.301 4.527 0.000 0.000 0.348 371 F C -0.036 175.827 175.800 0.105 0.000 1.106 371 F CA -1.179 56.897 58.000 0.128 0.000 1.163 371 F CB 0.496 39.605 39.000 0.181 0.000 1.129 371 F HN 0.085 nan 8.300 nan 0.000 0.516 372 I N 5.294 125.428 120.570 -0.727 0.000 2.619 372 I HA 0.314 4.484 4.170 0.000 0.000 0.292 372 I C -1.110 174.549 176.117 -0.764 0.000 1.100 372 I CA -0.761 60.170 61.300 -0.614 0.000 1.043 372 I CB 2.219 40.069 38.000 -0.249 0.000 1.239 372 I HN 0.590 nan 8.210 nan 0.000 0.420 373 E N 7.648 127.518 120.200 -0.550 0.000 2.210 373 E HA 0.752 5.102 4.350 0.000 0.000 0.266 373 E C -1.362 175.146 176.600 -0.152 0.000 0.883 373 E CA -0.718 55.501 56.400 -0.302 0.000 0.761 373 E CB 1.839 31.471 29.700 -0.114 0.000 1.156 373 E HN 0.643 nan 8.360 nan 0.000 0.412 374 M N 1.644 121.159 119.600 -0.140 0.000 2.683 374 M HA 0.451 4.931 4.480 0.000 0.000 0.274 374 M C -1.465 174.767 176.300 -0.113 0.000 1.272 374 M CA -1.026 54.207 55.300 -0.112 0.000 0.833 374 M CB 2.223 34.751 32.600 -0.121 0.000 1.708 374 M HN 0.376 nan 8.290 nan 0.000 0.463 375 Q N 1.278 121.019 119.800 -0.098 0.000 2.342 375 Q HA 0.814 5.154 4.340 0.000 0.000 0.267 375 Q C -2.175 173.787 176.000 -0.063 0.000 1.038 375 Q CA -0.764 54.982 55.803 -0.094 0.000 0.832 375 Q CB 2.298 30.961 28.738 -0.125 0.000 1.323 375 Q HN 0.867 nan 8.270 nan 0.000 0.448 376 L N 4.099 125.303 121.223 -0.031 0.000 2.371 376 L HA 0.670 5.010 4.340 0.000 0.000 0.262 376 L C -2.248 174.628 176.870 0.010 0.000 1.006 376 L CA -2.243 52.603 54.840 0.010 0.000 0.818 376 L CB 2.385 44.488 42.059 0.074 0.000 1.354 376 L HN 0.653 nan 8.230 nan 0.000 0.415 377 P HA 0.258 nan 4.420 nan 0.000 0.274 377 P C -2.726 174.551 177.300 -0.038 0.000 1.237 377 P CA -1.635 61.458 63.100 -0.013 0.000 0.793 377 P CB -0.002 31.697 31.700 -0.002 0.000 0.977 378 P HA 0.255 nan 4.420 nan 0.000 0.267 378 P C 0.536 177.745 177.300 -0.150 0.000 1.200 378 P CA 1.193 64.202 63.100 -0.151 0.000 0.772 378 P CB -0.053 31.586 31.700 -0.102 0.000 0.855 379 G N 1.711 110.320 108.800 -0.318 0.000 2.409 379 G HA2 -0.094 3.866 3.960 0.000 0.000 0.421 379 G HA3 -0.094 3.866 3.960 0.000 0.000 0.421 379 G C -1.621 173.241 174.900 -0.063 0.000 1.259 379 G CA -0.826 44.214 45.100 -0.101 0.000 1.011 379 G HN 0.466 nan 8.290 nan 0.000 0.497 380 D N 1.741 122.235 120.400 0.156 0.000 2.277 380 D HA 0.431 5.071 4.640 0.000 0.000 0.249 380 D C 0.144 176.550 176.300 0.176 0.000 1.134 380 D CA 0.144 54.260 54.000 0.193 0.000 0.863 380 D CB 0.702 41.606 40.800 0.173 0.000 1.143 380 D HN 0.417 nan 8.370 nan 0.000 0.458 381 N N 1.492 120.299 118.700 0.178 0.000 2.571 381 N HA 0.533 5.273 4.740 0.000 0.000 0.273 381 N C -0.909 174.705 175.510 0.172 0.000 1.340 381 N CA -0.599 52.561 53.050 0.183 0.000 0.789 381 N CB 2.025 40.631 38.487 0.198 0.000 1.514 381 N HN 0.176 nan 8.380 nan 0.000 0.499 382 I N 1.181 121.819 120.570 0.113 0.000 2.499 382 I HA 0.422 4.592 4.170 0.000 0.000 0.288 382 I C -0.383 175.696 176.117 -0.064 0.000 1.048 382 I CA -0.277 61.012 61.300 -0.019 0.000 1.062 382 I CB 1.855 39.763 38.000 -0.153 0.000 1.238 382 I HN 0.351 nan 8.210 nan 0.000 0.426 383 I N 5.976 126.514 120.570 -0.053 0.000 2.353 383 I HA 0.333 4.503 4.170 0.000 0.000 0.293 383 I C -1.066 175.015 176.117 -0.059 0.000 0.992 383 I CA -0.537 60.780 61.300 0.029 0.000 1.268 383 I CB 0.821 38.880 38.000 0.099 0.000 1.387 383 I HN 0.397 nan 8.210 nan 0.000 0.478 384 Y N 4.629 125.008 120.300 0.131 0.000 2.376 384 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 384 Y C -0.252 175.624 175.900 -0.040 0.000 0.965 384 Y CA -0.830 57.314 58.100 0.074 0.000 1.078 384 Y CB 2.031 40.513 38.460 0.037 0.000 1.193 384 Y HN 0.119 nan 8.280 nan 0.000 0.452 385 V N 4.092 124.008 119.914 0.003 0.000 2.320 385 V HA 0.568 4.688 4.120 0.000 0.000 0.268 385 V C 0.575 176.514 176.094 -0.259 0.000 1.021 385 V CA 0.070 62.173 62.300 -0.328 0.000 0.813 385 V CB 0.267 31.701 31.823 -0.648 0.000 1.054 385 V HN 1.149 nan 8.190 nan 0.000 0.444 386 G N 4.331 113.072 108.800 -0.098 0.000 2.536 386 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 386 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 386 G C 0.622 175.588 174.900 0.111 0.000 1.152 386 G CA 0.662 45.790 45.100 0.046 0.000 0.970 386 G HN 0.545 nan 8.290 nan 0.000 0.549 387 E N 0.046 120.335 120.200 0.148 0.000 2.447 387 E HA 0.229 4.579 4.350 0.000 0.000 0.195 387 E C 0.998 177.720 176.600 0.203 0.000 1.028 387 E CA -0.204 56.296 56.400 0.167 0.000 0.876 387 E CB 0.268 30.041 29.700 0.123 0.000 0.885 387 E HN 0.348 nan 8.360 nan 0.000 0.500 388 L N 1.908 123.211 121.223 0.134 0.000 2.410 388 L HA 0.062 4.402 4.340 0.000 0.000 0.273 388 L C -0.044 176.917 176.870 0.152 0.000 1.152 388 L CA 0.217 55.090 54.840 0.056 0.000 0.855 388 L CB 0.768 42.705 42.059 -0.204 0.000 1.129 388 L HN -0.116 nan 8.230 nan 0.000 0.463 389 S N 4.017 119.855 115.700 0.229 0.000 2.634 389 S HA 0.674 5.144 4.470 0.000 0.000 0.296 389 S C -0.905 173.909 174.600 0.356 0.000 1.104 389 S CA -0.741 57.529 58.200 0.117 0.000 0.920 389 S CB 1.722 64.838 63.200 -0.139 0.000 1.111 389 S HN 0.840 nan 8.310 nan 0.000 0.493 390 H N 0.654 119.771 119.070 0.078 0.000 3.087 390 H HA 0.287 4.843 4.556 0.000 0.000 0.348 390 H C -1.257 174.058 175.328 -0.021 0.000 1.092 390 H CA -0.306 55.748 56.048 0.011 0.000 1.285 390 H CB 1.898 31.513 29.762 -0.244 0.000 1.875 390 H HN 0.685 nan 8.280 nan 0.000 0.512 391 Q N 2.479 122.247 119.800 -0.052 0.000 2.392 391 Q HA 0.048 4.388 4.340 0.000 0.000 0.262 391 Q C -0.199 176.021 176.000 0.367 0.000 1.003 391 Q CA 0.354 56.220 55.803 0.105 0.000 0.888 391 Q CB 1.459 30.207 28.738 0.018 0.000 1.260 391 Q HN 0.603 nan 8.270 nan 0.000 0.435 392 W N 4.674 126.027 121.300 0.089 0.000 3.036 392 W HA 0.278 4.938 4.660 0.000 0.000 0.337 392 W C -2.072 174.503 176.519 0.094 0.000 1.055 392 W CA -0.883 56.506 57.345 0.073 0.000 1.248 392 W CB 0.890 30.349 29.460 -0.001 0.000 1.335 392 W HN 0.551 nan 8.180 nan 0.000 0.446 393 F N 6.323 125.751 119.950 -0.869 0.000 2.404 393 F HA 0.311 4.838 4.527 0.000 0.000 0.358 393 F C 0.027 175.255 175.800 -0.954 0.000 1.120 393 F CA -0.192 57.410 58.000 -0.663 0.000 1.144 393 F CB 1.100 39.829 39.000 -0.450 0.000 1.133 393 F HN 0.348 nan 8.300 nan 0.000 0.495 394 Q N 6.845 125.927 119.800 -1.198 0.000 2.274 394 Q HA 0.498 4.838 4.340 0.000 0.000 0.256 394 Q C -0.744 174.727 176.000 -0.882 0.000 0.927 394 Q CA 0.041 55.431 55.803 -0.689 0.000 0.939 394 Q CB 0.644 29.288 28.738 -0.157 0.000 1.201 394 Q HN 0.801 nan 8.270 nan 0.000 0.426 395 K N 0.000 120.115 120.400 -0.474 0.000 2.780 395 K HA 0.000 4.320 4.320 0.000 0.000 0.191 395 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 395 K CB 0.000 32.364 32.500 -0.226 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543