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_A 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 0.000 174.236 174.600 -0.606 0.000 1.055 1 S CA 0.000 57.933 58.200 -0.445 0.000 1.107 1 S CB 0.000 62.982 63.200 -0.363 0.000 0.593 2 R N 1.837 121.956 120.500 -0.634 0.000 2.103 2 R HA -0.093 4.247 4.340 0.000 0.000 0.242 2 R C 1.827 177.639 176.300 -0.815 0.000 1.142 2 R CA 2.509 58.068 56.100 -0.903 0.000 0.960 2 R CB -1.202 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 0.232 118.511 118.600 -0.535 0.000 2.409 3 c HA -0.079 4.491 4.570 0.000 0.000 0.284 3 c C 2.595 176.517 174.090 -0.281 0.000 1.354 3 c CA 1.467 57.550 56.329 -0.410 0.000 1.787 3 c CB -1.381 40.914 42.510 -0.357 0.000 1.900 3 c HN 0.675 nan 8.230 nan 0.000 0.520 4 T N -2.844 111.586 114.554 -0.207 0.000 3.072 4 T HA -0.111 4.239 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 1.156 63.306 62.100 0.083 0.000 1.107 4 T CB -0.803 68.186 68.868 0.202 0.000 0.910 4 T HN 0.730 nan 8.240 nan 0.000 0.513 5 H N 0.768 119.827 119.070 -0.017 0.000 2.502 5 H HA 0.330 4.886 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 0.062 56.088 56.048 -0.036 0.000 1.298 5 H CB 0.000 29.683 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 1.047 178.012 176.870 0.158 0.000 1.011 6 L CA -0.822 54.056 54.840 0.065 0.000 0.818 6 L CB 1.791 43.837 42.059 -0.022 0.000 1.326 6 L HN -0.130 nan 8.230 nan 0.000 0.435 7 E N 0.568 120.830 120.200 0.103 0.000 2.122 7 E HA -0.100 4.250 4.350 0.000 0.000 0.190 7 E C 0.294 177.003 176.600 0.181 0.000 0.977 7 E CA 0.294 56.766 56.400 0.120 0.000 0.820 7 E CB 0.329 30.052 29.700 0.037 0.000 0.770 7 E HN 0.724 nan 8.360 nan 0.000 0.462 8 N N 1.378 120.135 118.700 0.094 0.000 2.508 8 N HA 0.018 4.758 4.740 0.000 0.000 0.253 8 N C -1.319 174.194 175.510 0.005 0.000 1.145 8 N CA 0.155 53.240 53.050 0.058 0.000 0.973 8 N CB 0.170 38.674 38.487 0.028 0.000 1.305 8 N HN 0.065 nan 8.380 nan 0.000 0.506 9 R N 2.191 122.683 120.500 -0.014 0.000 2.621 9 R HA 0.392 4.732 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 1.181 31.128 30.300 -0.588 0.000 1.195 9 R HN 0.340 nan 8.270 nan 0.000 0.450 10 D N 2.814 123.072 120.400 -0.236 0.000 2.340 10 D HA 0.365 5.005 4.640 0.000 0.000 0.240 10 D C -1.069 175.076 176.300 -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 0.454 120.391 119.950 -0.023 0.000 2.467 11 F HA 0.391 4.918 4.527 0.000 0.000 0.336 11 F C 0.102 175.891 175.800 -0.018 0.000 1.123 11 F CA -0.800 57.186 58.000 -0.024 0.000 0.964 11 F CB 1.821 40.808 39.000 -0.022 0.000 1.136 11 F HN -0.128 nan 8.300 nan 0.000 0.447 12 V N 2.276 122.264 119.914 0.124 0.000 2.495 12 V HA 0.599 4.719 4.120 0.000 0.000 0.298 12 V C -0.396 175.734 176.094 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 0.767 nan 8.190 nan 0.000 0.432 13 T N 3.447 118.027 114.554 0.043 0.000 2.879 13 T HA 0.672 5.022 4.350 0.000 0.000 0.290 13 T C -0.091 174.614 174.700 0.007 0.000 0.993 13 T CA -0.164 61.950 62.100 0.024 0.000 0.975 13 T CB 1.044 69.926 68.868 0.022 0.000 0.981 13 T HN 0.953 nan 8.240 nan 0.000 0.439 14 G N 3.299 112.099 108.800 -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 0.552 175.447 174.900 -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 0.111 114.661 114.554 -0.006 0.000 3.204 15 T HA 0.377 4.727 4.350 0.000 0.000 0.312 15 T C 0.573 175.268 174.700 -0.008 0.000 1.254 15 T CA -0.369 61.726 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 1.172 177.168 176.000 -0.006 0.000 1.006 16 Q CA 1.237 57.036 55.803 -0.007 0.000 0.896 16 Q CB -0.060 28.674 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 1.727 116.277 114.554 -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 1.344 63.440 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 0.421 nan 8.240 nan 0.000 0.529 19 T N 2.992 117.542 114.554 -0.007 0.000 2.990 19 T HA 0.226 4.576 4.350 0.000 0.000 0.249 19 T C 0.776 175.472 174.700 -0.007 0.000 1.039 19 T CA -0.007 62.090 62.100 -0.006 0.000 1.036 19 T CB 0.253 69.118 68.868 -0.005 0.000 0.994 19 T HN 0.429 nan 8.240 nan 0.000 0.489 20 R N 0.452 120.947 120.500 -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 2.032 32.324 30.300 -0.013 0.000 1.162 20 R HN 0.085 nan 8.270 nan 0.000 0.465 21 V N 2.431 122.335 119.914 -0.016 0.000 2.686 21 V HA 0.387 4.507 4.120 0.000 0.000 0.306 21 V C -0.811 175.269 176.094 -0.023 0.000 1.065 21 V CA -0.728 61.562 62.300 -0.016 0.000 0.894 21 V CB 2.386 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 6.782 121.322 114.554 -0.022 0.000 2.749 22 T HA 0.735 5.085 4.350 0.000 0.000 0.287 22 T C -0.421 174.264 174.700 -0.024 0.000 0.970 22 T CA -0.194 61.889 62.100 -0.029 0.000 0.980 22 T CB 0.546 69.397 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 0.752 5.092 4.340 0.000 0.000 0.267 23 L C -0.612 176.249 176.870 -0.015 0.000 1.009 23 L CA -1.392 53.438 54.840 -0.017 0.000 0.819 23 L CB 2.032 44.083 42.059 -0.014 0.000 1.323 23 L HN 0.265 nan 8.230 nan 0.000 0.425 24 V N 3.350 123.265 119.914 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 1.271 33.098 31.823 0.006 0.000 1.025 24 V HN 0.464 nan 8.190 nan 0.000 0.448 25 L N 5.780 127.038 121.223 0.060 0.000 2.305 25 L HA 0.576 4.916 4.340 0.000 0.000 0.281 25 L C 0.433 177.384 176.870 0.135 0.000 1.085 25 L CA -0.151 54.741 54.840 0.086 0.000 0.813 25 L CB 1.036 43.140 42.059 0.075 0.000 1.157 25 L HN 0.723 nan 8.230 nan 0.000 0.436 26 E N 3.075 123.353 120.200 0.130 0.000 2.266 26 E HA 0.409 4.759 4.350 0.000 0.000 0.268 26 E C -1.125 175.554 176.600 0.132 0.000 0.879 26 E CA -1.166 55.323 56.400 0.148 0.000 0.762 26 E CB 2.298 32.071 29.700 0.121 0.000 1.199 26 E HN 0.184 nan 8.360 nan 0.000 0.422 27 L N 2.400 123.698 121.223 0.125 0.000 2.559 27 L HA 0.196 4.536 4.340 0.000 0.000 0.274 27 L C 1.349 178.270 176.870 0.084 0.000 1.205 27 L CA 2.346 57.251 54.840 0.109 0.000 0.907 27 L CB 0.106 42.213 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 0.048 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 -0.709 117.876 118.600 -0.025 0.000 3.113 30 c HA 0.587 5.157 4.570 0.000 0.000 0.376 30 c C -1.113 172.928 174.090 -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 4.727 124.630 119.914 -0.018 0.000 2.448 31 V HA 0.547 4.667 4.120 0.000 0.000 0.295 31 V C 0.273 176.306 176.094 -0.100 0.000 1.025 31 V CA -0.207 62.044 62.300 -0.083 0.000 0.859 31 V CB 2.043 33.857 31.823 -0.016 0.000 0.988 31 V HN 0.904 nan 8.190 nan 0.000 0.431 32 T N 6.399 120.813 114.554 -0.233 0.000 2.749 32 T HA 0.602 4.952 4.350 0.000 0.000 0.287 32 T C -0.137 174.520 174.700 -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 4.137 124.674 120.570 -0.055 0.000 2.336 33 I HA 0.406 4.576 4.170 0.000 0.000 0.292 33 I C 0.694 176.762 176.117 -0.083 0.000 0.991 33 I CA -0.687 60.588 61.300 -0.042 0.000 1.227 33 I CB 1.470 39.446 38.000 -0.040 0.000 1.366 33 I HN 0.606 nan 8.210 nan 0.000 0.466 34 T N 2.710 117.240 114.554 -0.039 0.000 2.893 34 T HA 0.903 5.253 4.350 0.000 0.000 0.291 34 T C -0.666 174.013 174.700 -0.035 0.000 1.028 34 T CA -0.862 61.203 62.100 -0.059 0.000 0.995 34 T CB 2.278 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 1.461 57.853 56.400 -0.015 0.000 0.939 36 E CB 0.277 29.969 29.700 -0.012 0.000 0.921 36 E HN 1.777 nan 8.360 nan 0.000 0.477 37 G N 2.922 111.715 108.800 -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 0.231 45.327 45.100 -0.006 0.000 0.659 37 G HN 0.335 nan 8.290 nan 0.000 0.533 38 K N 0.585 120.983 120.400 -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 2.590 35.084 32.500 -0.009 0.000 1.189 38 K HN 0.080 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 -0.014 0.000 0.781 39 P CB 0.695 32.418 31.700 0.038 0.000 0.906 40 S N 2.740 118.318 115.700 -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 -0.045 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 2.465 121.923 119.600 -0.236 0.000 2.393 41 M HA 0.403 4.883 4.480 0.000 0.000 0.299 41 M C -1.426 174.908 176.300 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 0.410 nan 8.290 nan 0.000 0.445 42 D N 2.081 122.577 120.400 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 1.827 42.729 40.800 0.170 0.000 1.124 42 D HN 0.209 nan 8.370 nan 0.000 0.475 43 V N 3.161 123.222 119.914 0.246 0.000 2.789 43 V HA 0.754 4.874 4.120 0.000 0.000 0.311 43 V C -0.928 175.372 176.094 0.344 0.000 1.073 43 V CA -0.959 61.442 62.300 0.169 0.000 0.921 43 V CB 1.724 33.569 31.823 0.037 0.000 1.009 43 V HN 0.677 nan 8.190 nan 0.000 0.426 44 W N 3.899 125.191 121.300 -0.013 0.000 3.363 44 W HA 0.738 5.398 4.660 0.000 0.000 0.306 44 W C -1.981 174.559 176.519 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 3.307 124.658 121.223 0.212 0.000 2.315 45 L HA 0.279 4.619 4.340 0.000 0.000 0.283 45 L C 0.495 177.500 176.870 0.225 0.000 1.089 45 L CA 0.935 55.862 54.840 0.144 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 3.268 123.751 120.400 0.138 0.000 2.277 46 D HA 0.382 5.022 4.640 0.000 0.000 0.209 46 D C -0.102 176.314 176.300 0.193 0.000 0.970 46 D CA 0.993 55.127 54.000 0.224 0.000 0.874 46 D CB 0.554 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 -0.485 122.437 122.820 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 1.023 20.258 19.000 0.391 0.000 1.277 47 A HN 0.077 nan 8.150 nan 0.000 0.413 48 I N 1.725 122.307 120.570 0.020 0.000 2.534 48 I HA 0.581 4.751 4.170 0.000 0.000 0.286 48 I C -1.026 174.999 176.117 -0.154 0.000 1.094 48 I CA -0.468 60.608 61.300 -0.372 0.000 1.055 48 I CB 1.788 39.404 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 0.645 5.195 4.550 0.000 0.000 0.335 49 Y C -1.606 174.247 175.900 -0.079 0.000 1.252 49 Y CA -1.017 56.938 58.100 -0.241 0.000 1.064 49 Y CB 1.448 39.547 38.460 -0.601 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 -1.658 174.521 176.000 0.299 0.000 1.062 50 Q CA -0.723 55.210 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 2.712 123.054 120.200 0.238 0.000 2.313 51 E HA 0.141 4.491 4.350 0.000 0.000 0.276 51 E C -0.583 176.076 176.600 0.099 0.000 1.031 51 E CA -0.358 56.159 56.400 0.195 0.000 0.857 51 E CB 0.575 30.373 29.700 0.165 0.000 1.040 51 E HN 0.606 nan 8.360 nan 0.000 0.408 52 N N 2.056 120.803 118.700 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 37.205 38.487 0.023 0.000 0.906 52 N HN 0.428 nan 8.380 nan 0.000 0.541 53 P HA 0.151 nan 4.420 nan 0.000 0.270 53 P C -0.007 177.209 177.300 -0.141 0.000 1.223 53 P CA -0.168 62.805 63.100 -0.213 0.000 0.785 53 P CB 0.612 32.056 31.700 -0.428 0.000 0.923 54 A N 2.588 125.348 122.820 -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 -0.326 18.639 19.000 -0.059 0.000 1.003 54 A HN 0.441 nan 8.150 nan 0.000 0.497 55 K N 1.443 121.771 120.400 -0.121 0.000 2.156 55 K HA 0.408 4.728 4.320 0.000 0.000 0.271 55 K C 0.703 177.227 176.600 -0.126 0.000 0.995 55 K CA -0.109 56.036 56.287 -0.236 0.000 0.890 55 K CB 1.346 33.720 32.500 -0.209 0.000 1.073 55 K HN 0.898 nan 8.250 nan 0.000 0.454 56 T N 0.158 114.633 114.554 -0.132 0.000 3.405 56 T HA 0.248 4.598 4.350 0.000 0.000 0.282 56 T C 0.644 175.388 174.700 0.073 0.000 1.198 56 T CA -0.683 61.423 62.100 0.010 0.000 0.959 56 T CB 0.057 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 1.331 121.906 120.500 0.125 0.000 2.738 57 R HA 0.399 4.739 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 -0.049 56.052 56.100 0.001 0.000 1.158 57 R CB 0.207 30.290 30.300 -0.361 0.000 1.046 57 R HN 0.620 nan 8.270 nan 0.000 0.493 58 E N 0.764 120.956 120.200 -0.013 0.000 2.199 58 E HA 0.260 4.610 4.350 0.000 0.000 0.269 58 E C -1.301 175.409 176.600 0.184 0.000 0.899 58 E CA -0.548 55.933 56.400 0.136 0.000 0.772 58 E CB 1.516 31.306 29.700 0.150 0.000 1.155 58 E HN 0.334 nan 8.360 nan 0.000 0.408 59 Y N 0.331 120.864 120.300 0.388 0.000 2.509 59 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 59 Y C -0.193 175.817 175.900 0.184 0.000 1.038 59 Y CA -0.961 57.328 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 4.665 123.289 118.600 0.040 0.000 2.295 60 c HA 0.474 5.044 4.570 0.000 0.000 0.331 60 c C 0.991 174.991 174.090 -0.151 0.000 1.280 60 c CA -0.497 55.604 56.329 -0.380 0.000 1.746 60 c CB -1.195 40.613 42.510 -1.169 0.000 2.328 60 c HN 0.995 nan 8.230 nan 0.000 0.521 61 L N 3.542 124.726 121.223 -0.066 0.000 2.477 61 L HA 0.270 4.610 4.340 0.000 0.000 0.220 61 L C 0.893 177.772 176.870 0.015 0.000 1.106 61 L CA 0.508 55.333 54.840 -0.025 0.000 0.851 61 L CB -0.292 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 0.125 119.112 119.070 -0.139 0.000 3.240 62 H HA 0.474 5.030 4.556 0.000 0.000 0.326 62 H C -0.771 174.457 175.328 -0.167 0.000 1.015 62 H CA -0.721 55.254 56.048 -0.121 0.000 1.504 62 H CB 1.328 31.047 29.762 -0.071 0.000 1.754 62 H HN 0.074 nan 8.280 nan 0.000 0.505 63 A N 4.658 127.424 122.820 -0.089 0.000 2.425 63 A HA 0.196 4.516 4.320 0.000 0.000 0.249 63 A C -0.130 177.283 177.584 -0.285 0.000 1.084 63 A CA -0.334 51.569 52.037 -0.223 0.000 0.781 63 A CB 0.416 19.317 19.000 -0.164 0.000 1.019 63 A HN 0.731 nan 8.150 nan 0.000 0.490 64 K N 3.481 123.733 120.400 -0.247 0.000 2.334 64 K HA 0.546 4.866 4.320 0.000 0.000 0.265 64 K C -1.337 175.188 176.600 -0.125 0.000 1.039 64 K CA -0.244 55.921 56.287 -0.204 0.000 0.920 64 K CB 0.303 32.708 32.500 -0.159 0.000 1.160 64 K HN 0.700 nan 8.250 nan 0.000 0.451 65 L N 3.018 124.177 121.223 -0.107 0.000 2.322 65 L HA 0.518 4.858 4.340 0.000 0.000 0.279 65 L C -0.063 176.775 176.870 -0.054 0.000 1.036 65 L CA -0.613 54.181 54.840 -0.076 0.000 0.807 65 L CB 1.760 43.766 42.059 -0.088 0.000 1.226 65 L HN 0.798 nan 8.230 nan 0.000 0.433 66 S N -0.795 114.884 115.700 -0.036 0.000 2.615 66 S HA 0.441 4.911 4.470 0.000 0.000 0.269 66 S C -1.120 173.472 174.600 -0.013 0.000 1.161 66 S CA -0.891 57.294 58.200 -0.024 0.000 0.817 66 S CB 1.789 64.978 63.200 -0.019 0.000 1.131 66 S HN 0.676 nan 8.310 nan 0.000 0.467 67 D N 0.605 121.000 120.400 -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 1.501 55.500 54.000 -0.002 0.000 0.666 67 D CB -1.985 38.815 40.800 0.001 0.000 1.037 67 D HN 0.740 nan 8.370 nan 0.000 0.423 68 T N 1.191 115.745 114.554 -0.000 0.000 2.867 68 T HA 0.197 4.547 4.350 0.000 0.000 0.297 68 T C 0.788 175.495 174.700 0.013 0.000 0.989 68 T CA 0.075 62.180 62.100 0.009 0.000 1.159 68 T CB 1.082 69.949 68.868 -0.003 0.000 0.928 68 T HN 0.093 nan 8.240 nan 0.000 0.538 69 K N 2.088 122.500 120.400 0.020 0.000 2.427 69 K HA 0.669 4.989 4.320 0.000 0.000 0.252 69 K C -1.274 175.331 176.600 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 1.270 121.186 119.914 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 -0.449 177.126 177.584 -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 20.677 19.000 -0.021 0.000 1.229 71 A HN 1.554 nan 8.150 nan 0.000 0.431 72 A N 2.542 125.358 122.820 -0.007 0.000 2.449 72 A HA 0.906 5.226 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 20.388 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 0.507 4.847 4.340 0.000 0.000 0.281 73 R C -0.775 175.528 176.300 0.005 0.000 0.972 73 R CA -0.436 55.666 56.100 0.002 0.000 0.912 73 R CB 1.385 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 2.184 120.788 118.600 0.008 0.000 2.705 74 c HA 0.098 4.668 4.570 0.000 0.000 0.382 74 c C -0.678 173.419 174.090 0.011 0.000 1.322 74 c CA -1.058 55.276 56.329 0.008 0.000 2.290 74 c CB 0.315 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 1.287 178.600 177.300 0.021 0.000 1.148 75 P CA 2.334 65.446 63.100 0.019 0.000 0.834 75 P CB -0.070 31.647 31.700 0.029 0.000 0.783 76 T N -6.546 108.022 114.554 0.023 0.000 3.040 76 T HA 0.153 4.503 4.350 0.000 0.000 0.250 76 T C 1.311 176.020 174.700 0.016 0.000 1.058 76 T CA 0.083 62.196 62.100 0.022 0.000 0.988 76 T CB -0.453 68.432 68.868 0.028 0.000 0.993 76 T HN -0.127 nan 8.240 nan 0.000 0.519 77 M N 1.900 121.508 119.600 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 0.356 55.661 55.300 0.009 0.000 1.040 77 M CB -1.588 31.016 32.600 0.007 0.000 1.608 77 M HN 0.621 nan 8.290 nan 0.000 0.507 78 G N 1.421 110.225 108.800 0.007 0.000 2.741 78 G HA2 -0.164 3.796 3.960 0.000 0.000 0.222 78 G HA3 -0.164 3.796 3.960 0.000 0.000 0.222 78 G C -2.910 171.991 174.900 0.002 0.000 1.364 78 G CA -1.222 43.881 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 0.101 177.398 177.300 -0.006 0.000 1.216 79 P CA 0.656 63.753 63.100 -0.004 0.000 0.776 79 P CB 1.012 32.711 31.700 -0.000 0.000 0.881 80 A N 2.692 125.504 122.820 -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 -0.400 114.142 114.554 -0.019 0.000 2.900 81 T HA 0.700 5.050 4.350 0.000 0.000 0.303 81 T C -0.856 173.828 174.700 -0.027 0.000 1.142 81 T CA -0.625 61.461 62.100 -0.023 0.000 1.007 81 T CB 0.887 69.762 68.868 0.012 0.000 1.156 81 T HN 0.524 nan 8.240 nan 0.000 0.490 82 L N 1.503 122.695 121.223 -0.052 0.000 2.401 82 L HA 0.696 5.036 4.340 0.000 0.000 0.266 82 L C 1.498 178.340 176.870 -0.047 0.000 0.991 82 L CA -1.350 53.463 54.840 -0.044 0.000 0.818 82 L CB 2.050 44.074 42.059 -0.058 0.000 1.321 82 L HN 0.966 nan 8.230 nan 0.000 0.413 83 A N 1.124 123.941 122.820 -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 53.609 52.037 0.033 0.000 0.635 83 A CB -0.282 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 0.334 120.512 120.200 -0.037 0.000 2.204 84 E HA -0.158 4.192 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 1.214 57.587 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 -0.262 119.806 120.200 -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 0.832 57.017 56.400 -0.360 0.000 0.830 85 E CB -0.029 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 -0.463 118.600 119.070 -0.011 0.000 2.652 86 H HA 0.217 4.773 4.556 0.000 0.000 0.274 86 H C 0.185 175.507 175.328 -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 30.151 29.762 -0.011 0.000 1.505 86 H HN 0.149 nan 8.280 nan 0.000 0.530 87 Q N 0.376 120.207 119.800 0.051 0.000 2.230 87 Q HA 0.460 4.800 4.340 0.000 0.000 0.248 87 Q C 0.642 176.651 176.000 0.014 0.000 0.915 87 Q CA -0.678 55.145 55.803 0.033 0.000 0.900 87 Q CB 1.796 30.546 28.738 0.020 0.000 1.229 87 Q HN 0.255 nan 8.270 nan 0.000 0.439 88 G N -0.652 108.152 108.800 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 0.566 175.467 174.900 0.001 0.000 1.189 88 G CA 0.018 45.114 45.100 -0.006 0.000 0.859 88 G HN 0.838 nan 8.290 nan 0.000 0.542 89 G N -0.720 108.086 108.800 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 0.402 175.326 174.900 0.041 0.000 0.982 89 G CA 1.148 46.270 45.100 0.038 0.000 0.662 89 G HN 1.920 nan 8.290 nan 0.000 0.527 90 T N -2.961 111.610 114.554 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 1.168 121.128 119.914 0.078 0.000 2.487 91 V HA 0.636 4.756 4.120 0.000 0.000 0.298 91 V C -0.326 175.882 176.094 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 0.159 0.000 0.991 91 V HN 1.268 nan 8.190 nan 0.000 0.427 92 c N 3.944 122.583 118.600 0.065 0.000 2.889 92 c HA 0.736 5.306 4.570 0.000 0.000 0.307 92 c C -0.292 173.567 174.090 -0.384 0.000 1.251 92 c CA -1.187 55.068 56.329 -0.124 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 -0.740 0.000 2.507 93 K HA 0.516 4.836 4.320 0.000 0.000 0.251 93 K C -1.065 175.271 176.600 -0.439 0.000 0.943 93 K CA -0.418 55.453 56.287 -0.693 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 2.407 122.750 120.500 -0.262 0.000 2.407 94 R HA 0.345 4.685 4.340 0.000 0.000 0.303 94 R C -0.568 175.649 176.300 -0.140 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 0.390 120.725 120.400 -0.108 0.000 3.057 95 D HA 0.241 4.881 4.640 0.000 0.000 0.328 95 D C -1.273 174.997 176.300 -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 -0.005 119.776 119.800 -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 54.999 55.803 -0.016 0.000 0.806 96 Q CB 2.340 31.073 28.738 -0.008 0.000 1.312 96 Q HN 0.444 nan 8.270 nan 0.000 0.431 97 S N 0.528 116.230 115.700 0.004 0.000 2.648 97 S HA 0.502 4.972 4.470 0.000 0.000 0.305 97 S C -0.709 173.907 174.600 0.026 0.000 1.094 97 S CA -1.008 57.203 58.200 0.020 0.000 0.983 97 S CB 1.622 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 1.701 122.124 120.400 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 0.637 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 2.888 99 R HA 0.873 5.213 4.340 0.000 0.000 0.266 99 R C 0.366 176.581 176.300 -0.142 0.000 1.020 99 R CA -1.049 55.025 56.100 -0.042 0.000 0.963 99 R CB 1.957 32.239 30.300 -0.031 0.000 1.197 99 R HN 0.621 nan 8.270 nan 0.000 0.481 100 G N -0.688 107.931 108.800 -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 0.711 121.322 121.300 -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 1.496 58.542 57.345 -0.499 0.000 1.245 101 W CB -1.047 28.299 29.460 -0.190 0.000 1.126 101 W HN 0.706 nan 8.180 nan 0.000 0.545 102 G N 0.720 109.473 108.800 -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 -1.972 116.610 118.700 -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 0.348 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 -0.904 174.391 175.328 -0.055 0.000 1.259 104 H CA 0.343 56.360 56.048 -0.051 0.000 1.153 104 H CB -2.295 27.439 29.762 -0.046 0.000 1.395 104 H HN 0.472 nan 8.280 nan 0.000 0.420 105 c N -0.875 117.707 118.600 -0.031 0.000 2.493 105 c HA 0.595 5.165 4.570 0.000 0.000 0.326 105 c C 2.260 176.367 174.090 0.028 0.000 1.200 105 c CA 0.054 56.377 56.329 -0.011 0.000 1.739 105 c CB 1.549 44.038 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 0.058 4.018 3.960 0.000 0.000 0.217 106 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 106 G C 0.419 175.507 174.900 0.312 0.000 1.150 106 G CA 0.761 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 -0.490 120.833 121.223 0.167 0.000 2.334 107 L HA 0.541 4.881 4.340 0.000 0.000 0.270 107 L C -0.977 175.914 176.870 0.035 0.000 1.018 107 L CA -1.120 53.824 54.840 0.173 0.000 0.811 107 L CB 2.046 44.181 42.059 0.127 0.000 1.271 107 L HN -0.072 nan 8.230 nan 0.000 0.443 108 F N 0.722 120.670 119.950 -0.004 0.000 2.385 108 F HA 0.678 5.205 4.527 0.000 0.000 0.360 108 F C 0.743 176.531 175.800 -0.019 0.000 1.122 108 F CA -0.179 57.797 58.000 -0.040 0.000 1.090 108 F CB 1.379 40.304 39.000 -0.125 0.000 1.150 108 F HN 0.474 nan 8.300 nan 0.000 0.472 109 G N 2.576 111.442 108.800 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 0.364 120.783 120.400 0.033 0.000 2.276 110 K HA 0.574 4.894 4.320 0.000 0.000 0.283 110 K C 0.249 176.859 176.600 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 0.406 109.213 108.800 0.010 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 -0.653 174.246 174.900 -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 0.661 116.359 115.700 -0.004 0.000 2.549 112 S HA 0.486 4.956 4.470 0.000 0.000 0.279 112 S C -0.074 174.514 174.600 -0.019 0.000 1.321 112 S CA -0.401 57.791 58.200 -0.014 0.000 1.054 112 S CB 0.203 63.395 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 -1.480 174.593 176.117 -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 40.017 38.000 -0.029 0.000 1.244 113 I HN 0.554 nan 8.210 nan 0.000 0.421 114 V N 6.944 126.810 119.914 -0.080 0.000 2.733 114 V HA 0.929 5.048 4.120 0.000 0.000 0.306 114 V C -1.118 174.908 176.094 -0.113 0.000 1.084 114 V CA 0.001 62.228 62.300 -0.123 0.000 0.905 114 V CB 1.788 33.543 31.823 -0.113 0.000 1.010 114 V HN 0.910 nan 8.190 nan 0.000 0.424 115 A N 5.297 128.015 122.820 -0.170 0.000 2.386 115 A HA 0.911 5.231 4.320 0.000 0.000 0.311 115 A C -0.811 176.736 177.584 -0.063 0.000 1.068 115 A CA -0.424 51.566 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 1.080 nan 8.150 nan 0.000 0.429 116 c N 0.996 119.622 118.600 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 -0.543 55.836 56.329 0.082 0.000 1.507 116 c CB 1.346 43.859 42.510 0.006 0.000 2.028 116 c HN 0.999 nan 8.230 nan 0.000 0.475 117 V N 0.106 120.090 119.914 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 1.902 122.310 120.400 0.014 0.000 2.276 118 K HA 0.748 5.068 4.320 0.000 0.000 0.283 118 K C -0.139 176.465 176.600 0.006 0.000 1.044 118 K CA 0.136 56.432 56.287 0.016 0.000 0.944 118 K CB 1.510 34.018 32.500 0.013 0.000 1.012 118 K HN 1.083 nan 8.250 nan 0.000 0.472 119 A N 2.366 125.198 122.820 0.021 0.000 2.304 119 A HA 0.762 5.082 4.320 0.000 0.000 0.314 119 A C -0.839 176.772 177.584 0.045 0.000 1.187 119 A CA -0.440 51.597 52.037 0.000 0.000 0.810 119 A CB 1.170 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 0.851 123.663 122.820 -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 0.725 19.774 19.000 0.083 0.000 1.355 120 A HN 1.491 nan 8.150 nan 0.000 0.472 121 c N 0.241 118.785 118.600 -0.093 0.000 2.507 121 c HA 0.649 5.219 4.570 0.000 0.000 0.319 121 c C -0.286 173.751 174.090 -0.089 0.000 1.208 121 c CA -0.654 55.532 56.329 -0.238 0.000 1.619 121 c CB 0.662 42.959 42.510 -0.355 0.000 2.230 121 c HN 0.803 nan 8.230 nan 0.000 0.492 122 E N 2.241 122.354 120.200 -0.144 0.000 2.415 122 E HA 0.239 4.589 4.350 0.000 0.000 0.262 122 E C 0.392 176.994 176.600 0.002 0.000 1.038 122 E CA 0.292 56.633 56.400 -0.097 0.000 0.921 122 E CB 0.850 30.457 29.700 -0.154 0.000 0.950 122 E HN 0.850 nan 8.360 nan 0.000 0.438 123 A N 3.271 126.105 122.820 0.023 0.000 2.540 123 A HA -0.019 4.301 4.320 0.000 0.000 0.239 123 A C 0.537 178.164 177.584 0.072 0.000 1.061 123 A CA 0.351 52.422 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 0.123 120.579 120.400 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 -0.778 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 1.003 121.467 120.400 0.108 0.000 2.861 125 K HA 0.194 4.514 4.320 0.000 0.000 0.210 125 K C -0.154 176.507 176.600 0.103 0.000 1.112 125 K CA 0.033 56.381 56.287 0.103 0.000 1.076 125 K CB 0.611 33.171 32.500 0.099 0.000 0.853 125 K HN 0.188 nan 8.250 nan 0.000 0.463 126 K N 0.355 120.850 120.400 0.159 0.000 2.123 126 K HA 0.620 4.940 4.320 0.000 0.000 0.248 126 K C -0.548 176.199 176.600 0.246 0.000 0.969 126 K CA -0.714 55.706 56.287 0.221 0.000 0.882 126 K CB 1.936 34.612 32.500 0.294 0.000 1.080 126 K HN -0.009 nan 8.250 nan 0.000 0.441 127 A N 1.623 124.628 122.820 0.307 0.000 2.340 127 A HA 0.412 4.732 4.320 0.000 0.000 0.297 127 A C -0.815 177.036 177.584 0.444 0.000 1.195 127 A CA -0.584 51.666 52.037 0.355 0.000 0.769 127 A CB 0.838 20.036 19.000 0.331 0.000 1.163 127 A HN 0.551 nan 8.150 nan 0.000 0.472 128 T N 1.630 116.412 114.554 0.380 0.000 2.823 128 T HA 0.652 5.002 4.350 0.000 0.000 0.279 128 T C 0.488 175.277 174.700 0.147 0.000 0.998 128 T CA -0.095 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 -0.060 0.000 2.389 129 G HA2 0.603 4.563 3.960 0.000 0.000 0.328 129 G HA3 0.603 4.563 3.960 0.000 0.000 0.328 129 G C -1.012 173.531 174.900 -0.595 0.000 1.133 129 G CA -0.488 44.292 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 -0.308 0.000 2.768 130 H HA 0.506 5.062 4.556 0.000 0.000 0.371 130 H C -0.619 174.489 175.328 -0.366 0.000 1.151 130 H CA -0.552 55.293 56.048 -0.339 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 -0.023 119.763 119.914 -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 61.239 62.300 -0.182 0.000 0.908 131 V CB 1.432 33.206 31.823 -0.081 0.000 1.001 131 V HN 0.491 nan 8.190 nan 0.000 0.431 132 Y N 1.248 121.535 120.300 -0.021 0.000 2.307 132 Y HA 0.595 5.145 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 57.951 58.100 -0.021 0.000 1.280 132 Y CB 1.073 39.526 38.460 -0.012 0.000 1.248 132 Y HN 0.823 nan 8.280 nan 0.000 0.508 133 D N 0.965 121.474 120.400 0.181 0.000 2.440 133 D HA 0.346 4.986 4.640 0.000 0.000 0.239 133 D C 0.459 176.805 176.300 0.077 0.000 1.084 133 D CA -0.305 53.750 54.000 0.090 0.000 0.843 133 D CB 1.709 42.541 40.800 0.054 0.000 1.097 133 D HN 0.667 nan 8.370 nan 0.000 0.531 134 A N 4.450 127.301 122.820 0.052 0.000 2.032 134 A HA -0.205 4.115 4.320 0.000 0.000 0.221 134 A C 1.682 179.275 177.584 0.015 0.000 1.165 134 A CA 1.100 53.152 52.037 0.025 0.000 0.645 134 A CB -0.267 18.741 19.000 0.013 0.000 0.807 134 A HN 0.679 nan 8.150 nan 0.000 0.453 135 N N -0.904 117.806 118.700 0.017 0.000 2.467 135 N HA 0.003 4.743 4.740 0.000 0.000 0.184 135 N C 0.949 176.464 175.510 0.008 0.000 1.106 135 N CA 0.694 53.749 53.050 0.008 0.000 0.892 135 N CB 0.121 38.612 38.487 0.006 0.000 0.969 135 N HN 0.572 nan 8.380 nan 0.000 0.454 136 K N 0.024 120.433 120.400 0.016 0.000 2.402 136 K HA 0.251 4.571 4.320 0.000 0.000 0.203 136 K C 0.455 177.045 176.600 -0.016 0.000 1.077 136 K CA -0.249 56.043 56.287 0.008 0.000 1.051 136 K CB 1.380 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 7.718 127.426 119.914 -0.343 0.000 2.555 138 V HA 0.336 4.456 4.120 0.000 0.000 0.302 138 V C -1.080 174.846 176.094 -0.281 0.000 1.038 138 V CA -0.550 61.551 62.300 -0.332 0.000 0.887 138 V CB 1.513 32.917 31.823 -0.698 0.000 0.991 138 V HN 0.455 nan 8.190 nan 0.000 0.434 139 Y N 1.585 121.804 120.300 -0.134 0.000 2.328 139 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 139 Y C 0.641 176.602 175.900 0.103 0.000 0.960 139 Y CA -0.557 57.535 58.100 -0.014 0.000 1.134 139 Y CB 2.148 40.618 38.460 0.018 0.000 1.166 139 Y HN 0.558 nan 8.280 nan 0.000 0.464 140 T N 4.144 118.817 114.554 0.200 0.000 2.771 140 T HA 0.576 4.926 4.350 0.000 0.000 0.281 140 T C -0.664 174.110 174.700 0.122 0.000 0.982 140 T CA -0.571 61.626 62.100 0.162 0.000 0.978 140 T CB 0.747 69.710 68.868 0.158 0.000 0.930 140 T HN 0.264 nan 8.240 nan 0.000 0.447 141 V N 4.446 124.422 119.914 0.105 0.000 2.495 141 V HA 0.485 4.605 4.120 0.000 0.000 0.298 141 V C -0.088 175.858 176.094 -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 2.940 122.946 120.400 -0.656 0.000 2.207 142 K HA 0.841 5.161 4.320 0.000 0.000 0.255 142 K C -1.423 174.631 176.600 -0.910 0.000 0.941 142 K CA -0.703 55.037 56.287 -0.911 0.000 0.825 142 K CB 2.467 34.152 32.500 -1.358 0.000 1.119 142 K HN 0.432 nan 8.250 nan 0.000 0.430 143 V N 1.649 121.247 119.914 -0.527 0.000 2.709 143 V HA 0.374 4.494 4.120 0.000 0.000 0.308 143 V C -0.859 175.133 176.094 -0.170 0.000 1.062 143 V CA -0.786 61.351 62.300 -0.272 0.000 0.901 143 V CB 1.827 33.566 31.823 -0.140 0.000 1.003 143 V HN 0.827 nan 8.190 nan 0.000 0.425 144 E N 5.780 125.946 120.200 -0.057 0.000 2.278 144 E HA 0.508 4.858 4.350 0.000 0.000 0.272 144 E C -2.909 173.614 176.600 -0.128 0.000 0.890 144 E CA -1.915 54.417 56.400 -0.113 0.000 0.770 144 E CB 3.368 33.037 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 -0.122 0.000 1.249 145 P CA -0.288 62.672 63.100 -0.234 0.000 0.810 145 P CB 0.776 32.178 31.700 -0.496 0.000 1.008 146 H N 1.254 120.194 119.070 -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 0.119 56.143 56.048 -0.041 0.000 1.450 146 H CB 0.246 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 -0.349 114.340 114.554 0.225 0.000 3.105 147 T HA 0.182 4.532 4.350 0.000 0.000 0.253 147 T C 1.587 176.459 174.700 0.287 0.000 1.047 147 T CA 0.125 62.402 62.100 0.295 0.000 0.944 147 T CB 0.392 69.468 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 0.105 45.406 45.100 0.336 0.000 0.670 148 G HN 0.619 nan 8.290 nan 0.000 0.528 149 D N -0.640 119.943 120.400 0.305 0.000 2.391 149 D HA 0.428 5.068 4.640 0.000 0.000 0.245 149 D C -0.732 175.580 176.300 0.021 0.000 1.069 149 D CA -0.468 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 57.593 58.100 -0.446 0.000 1.169 150 Y CB 0.915 38.983 38.460 -0.654 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 -0.923 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 -0.510 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 3.480 126.171 122.820 -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 0.448 52.385 52.037 -0.165 0.000 0.801 152 A CB 0.385 19.356 19.000 -0.049 0.000 1.062 152 A HN 1.405 nan 8.150 nan 0.000 0.496 153 A N 0.767 123.200 122.820 -0.644 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 1.901 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 1.006 nan 8.150 nan 0.000 0.448 154 N N 0.218 118.829 118.700 -0.148 0.000 2.461 154 N HA 0.009 4.749 4.740 0.000 0.000 0.188 154 N C -0.038 175.442 175.510 -0.050 0.000 1.134 154 N CA 0.281 53.283 53.050 -0.080 0.000 0.878 154 N CB -0.103 38.344 38.487 -0.066 0.000 0.972 154 N HN 0.607 nan 8.380 nan 0.000 0.456 155 E N -0.137 120.032 120.200 -0.052 0.000 2.232 155 E HA 0.348 4.698 4.350 0.000 0.000 0.264 155 E C -0.553 176.048 176.600 0.002 0.000 0.973 155 E CA -0.870 55.512 56.400 -0.029 0.000 0.849 155 E CB 1.364 31.038 29.700 -0.043 0.000 1.198 155 E HN 0.252 nan 8.360 nan 0.000 0.407 156 T N -1.108 113.453 114.554 0.011 0.000 2.758 156 T HA 0.172 4.522 4.350 0.000 0.000 0.285 156 T C -0.355 174.376 174.700 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 69.721 68.868 0.043 0.000 0.927 156 T HN 0.391 nan 8.240 nan 0.000 0.448 157 H N 3.551 122.626 119.070 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 2.208 117.904 115.700 -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 0.195 0.000 1.010 158 S CA 0.811 59.054 58.200 0.072 0.000 0.972 158 S CB -0.085 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 0.661 109.733 108.800 0.453 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 0.402 175.398 174.900 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 1.096 121.691 120.500 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 0.001 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 2.427 122.795 120.400 -0.053 0.000 2.267 161 K HA 0.379 4.699 4.320 0.000 0.000 0.246 161 K C -0.834 175.695 176.600 -0.119 0.000 0.954 161 K CA -0.709 55.542 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 0.565 nan 8.250 nan 0.000 0.431 162 T N 0.588 115.084 114.554 -0.097 0.000 2.841 162 T HA 0.654 5.004 4.350 0.000 0.000 0.283 162 T C -0.989 173.637 174.700 -0.123 0.000 1.000 162 T CA -0.699 61.331 62.100 -0.117 0.000 0.977 162 T CB 1.678 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 2.083 124.816 122.820 -0.144 0.000 2.356 163 A HA 0.790 5.110 4.320 0.000 0.000 0.310 163 A C -0.253 177.103 177.584 -0.380 0.000 1.075 163 A CA -0.686 51.184 52.037 -0.278 0.000 0.746 163 A CB 1.375 20.231 19.000 -0.240 0.000 1.221 163 A HN 0.655 nan 8.150 nan 0.000 0.443 164 S N 0.744 116.133 115.700 -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 -0.672 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 1.105 121.047 119.950 -0.013 0.000 2.551 165 F HA 0.611 5.138 4.527 0.000 0.000 0.316 165 F C 0.672 176.452 175.800 -0.032 0.000 1.089 165 F CA -0.646 57.334 58.000 -0.033 0.000 0.915 165 F CB 2.247 41.213 39.000 -0.057 0.000 1.186 165 F HN 0.539 nan 8.300 nan 0.000 0.456 166 T N -1.289 113.339 114.554 0.124 0.000 2.901 166 T HA 0.498 4.848 4.350 0.000 0.000 0.293 166 T C 0.780 175.498 174.700 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 70.340 68.868 0.008 0.000 1.170 166 T HN 0.555 nan 8.240 nan 0.000 0.509 167 I N 1.218 121.786 120.570 -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 0.043 4.513 4.470 0.000 0.000 0.217 168 S C 0.928 175.534 174.600 0.008 0.000 0.966 168 S CA -0.121 58.080 58.200 0.001 0.000 0.914 168 S CB 0.237 63.435 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 0.421 175.094 174.600 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 1.982 122.257 120.200 0.124 0.000 2.447 170 E HA 0.208 4.558 4.350 0.000 0.000 0.195 170 E C 0.453 177.217 176.600 0.273 0.000 1.028 170 E CA -0.094 56.419 56.400 0.187 0.000 0.876 170 E CB 0.338 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 0.836 121.363 120.400 0.211 0.000 2.324 171 K HA 0.333 4.653 4.320 0.000 0.000 0.253 171 K C -1.449 175.238 176.600 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 3.764 118.416 114.554 0.163 0.000 2.912 172 T HA 0.472 4.822 4.350 0.000 0.000 0.299 172 T C -0.953 173.771 174.700 0.040 0.000 1.052 172 T CA -0.699 61.414 62.100 0.021 0.000 0.996 172 T CB 0.863 69.653 68.868 -0.130 0.000 1.070 172 T HN 0.344 nan 8.240 nan 0.000 0.465 173 I N 3.706 124.279 120.570 0.005 0.000 2.362 173 I HA 0.433 4.603 4.170 0.000 0.000 0.289 173 I C -0.490 175.625 176.117 -0.002 0.000 0.994 173 I CA -0.597 60.709 61.300 0.010 0.000 1.158 173 I CB 1.200 39.203 38.000 0.006 0.000 1.315 173 I HN 0.453 nan 8.210 nan 0.000 0.451 174 L N 5.244 126.470 121.223 0.004 0.000 2.325 174 L HA 0.465 4.805 4.340 0.000 0.000 0.278 174 L C 0.346 177.224 176.870 0.012 0.000 1.023 174 L CA -0.486 54.352 54.840 -0.003 0.000 0.811 174 L CB 2.019 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 3.991 118.555 114.554 0.016 0.000 2.738 175 T HA 0.301 4.651 4.350 0.000 0.000 0.298 175 T C 0.449 175.181 174.700 0.053 0.000 0.962 175 T CA -0.474 61.646 62.100 0.033 0.000 0.972 175 T CB 0.453 69.337 68.868 0.026 0.000 0.928 175 T HN 0.288 nan 8.240 nan 0.000 0.474 176 M N 3.869 123.517 119.600 0.080 0.000 3.690 176 M HA 0.239 4.719 4.480 0.000 0.000 0.209 176 M C 1.498 177.924 176.300 0.211 0.000 1.403 176 M CA -0.198 55.178 55.300 0.126 0.000 1.621 176 M CB -1.513 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 2.437 111.322 108.800 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 0.659 175.600 174.900 0.068 0.000 1.226 177 G CA 0.544 45.717 45.100 0.122 0.000 0.997 177 G HN 0.605 nan 8.290 nan 0.000 0.551 178 E N 0.173 120.363 120.200 -0.016 0.000 2.489 178 E HA 0.212 4.561 4.350 0.000 0.000 0.193 178 E C 1.639 178.114 176.600 -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 29.621 29.700 -0.206 0.000 0.916 178 E HN 0.580 nan 8.360 nan 0.000 0.500 179 Y N 0.503 120.819 120.300 0.026 0.000 2.546 179 Y HA 0.128 4.678 4.550 0.000 0.000 0.287 179 Y C 1.387 177.293 175.900 0.010 0.000 1.158 179 Y CA 0.472 58.583 58.100 0.019 0.000 1.307 179 Y CB 0.356 38.833 38.460 0.028 0.000 1.036 179 Y HN 0.059 nan 8.280 nan 0.000 0.532 180 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 -1.614 173.329 174.900 0.071 0.000 1.289 180 G CA -0.844 44.300 45.100 0.074 0.000 0.947 180 G HN 0.030 nan 8.290 nan 0.000 0.517 181 D N -0.658 119.770 120.400 0.047 0.000 2.163 181 D HA 0.604 5.244 4.640 0.000 0.000 0.248 181 D C -0.234 176.085 176.300 0.031 0.000 1.035 181 D CA -0.050 53.972 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 1.233 121.162 119.914 0.025 0.000 2.604 182 V HA 0.596 4.716 4.120 0.000 0.000 0.305 182 V C -0.729 175.377 176.094 0.021 0.000 1.043 182 V CA -0.500 61.811 62.300 0.018 0.000 0.888 182 V CB 1.818 33.648 31.823 0.011 0.000 0.995 182 V HN 0.678 nan 8.190 nan 0.000 0.429 183 S N 7.214 122.926 115.700 0.020 0.000 2.475 183 S HA 0.790 5.260 4.470 0.000 0.000 0.298 183 S C -0.932 173.692 174.600 0.040 0.000 1.119 183 S CA -0.722 57.496 58.200 0.031 0.000 1.085 183 S CB 1.422 64.635 63.200 0.023 0.000 1.028 183 S HN 0.703 nan 8.310 nan 0.000 0.489 184 L N 3.166 124.440 121.223 0.085 0.000 2.349 184 L HA 0.541 4.881 4.340 0.000 0.000 0.278 184 L C -0.998 175.933 176.870 0.102 0.000 0.996 184 L CA -0.596 54.305 54.840 0.101 0.000 0.825 184 L CB 1.769 43.978 42.059 0.250 0.000 1.243 184 L HN 0.674 nan 8.230 nan 0.000 0.412 185 L N 4.041 125.232 121.223 -0.053 0.000 2.324 185 L HA 0.515 4.855 4.340 0.000 0.000 0.274 185 L C -1.182 175.502 176.870 -0.310 0.000 1.012 185 L CA -0.219 54.558 54.840 -0.105 0.000 0.859 185 L CB 0.957 42.980 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 0.509 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 55.082 56.329 -0.739 0.000 1.606 186 c CB 1.206 42.893 42.510 -1.371 0.000 2.251 186 c HN 0.714 nan 8.230 nan 0.000 0.502 187 R N 2.599 122.881 120.500 -0.362 0.000 2.215 187 R HA 0.283 4.623 4.340 0.000 0.000 0.337 187 R C 0.743 176.823 176.300 -0.368 0.000 1.010 187 R CA -0.346 55.586 56.100 -0.280 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 2.227 178.115 176.094 -0.344 0.000 1.064 188 V CA 2.390 64.352 62.300 -0.564 0.000 1.066 188 V CB -0.424 31.180 31.823 -0.365 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 -0.206 0.000 2.070 189 A HA -0.161 4.159 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 1.814 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 -0.814 114.795 115.700 -0.151 0.000 2.593 190 S HA 0.335 4.805 4.470 0.000 0.000 0.217 190 S C 1.167 175.707 174.600 -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 1.167 109.834 108.800 -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 -0.222 0.000 1.427 191 G CA -0.528 44.400 45.100 -0.286 0.000 1.057 191 G HN 0.302 nan 8.290 nan 0.000 0.532 192 V N 0.768 120.559 119.914 -0.205 0.000 2.585 192 V HA 0.074 4.194 4.120 0.000 0.000 0.296 192 V C 0.299 176.380 176.094 -0.023 0.000 1.035 192 V CA -0.069 62.172 62.300 -0.098 0.000 1.084 192 V CB 1.122 32.894 31.823 -0.084 0.000 0.953 192 V HN 0.719 nan 8.190 nan 0.000 0.483 193 D N 3.876 124.287 120.400 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 -0.029 53.984 54.000 0.022 0.000 0.879 193 D CB 0.886 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 0.162 123.004 122.820 0.037 0.000 1.908 195 A HA -0.188 4.132 4.320 0.000 0.000 0.218 195 A C 2.026 179.606 177.584 -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 -0.029 119.744 119.800 -0.046 0.000 2.246 196 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 196 Q C -0.364 175.511 176.000 -0.209 0.000 0.883 196 Q CA 0.236 55.924 55.803 -0.191 0.000 0.952 196 Q CB 0.044 28.595 28.738 -0.312 0.000 1.078 196 Q HN 0.489 nan 8.270 nan 0.000 0.493 197 T N 0.524 115.052 114.554 -0.043 0.000 2.875 197 T HA 0.494 4.844 4.350 0.000 0.000 0.284 197 T C -0.317 174.396 174.700 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 70.717 68.868 0.135 0.000 0.967 197 T HN -0.202 nan 8.240 nan 0.000 0.476 198 V N 4.550 124.470 119.914 0.010 0.000 2.577 198 V HA 0.397 4.516 4.120 0.000 0.000 0.303 198 V C -0.645 175.440 176.094 -0.014 0.000 1.042 198 V CA -0.978 61.266 62.300 -0.093 0.000 0.872 198 V CB 1.937 33.609 31.823 -0.251 0.000 0.998 198 V HN 0.721 nan 8.190 nan 0.000 0.423 199 I N 5.339 125.895 120.570 -0.024 0.000 2.312 199 I HA 0.316 4.486 4.170 0.000 0.000 0.291 199 I C -0.159 176.078 176.117 0.200 0.000 1.031 199 I CA -0.315 61.055 61.300 0.117 0.000 1.293 199 I CB 1.171 39.231 38.000 0.101 0.000 1.403 199 I HN 0.440 nan 8.210 nan 0.000 0.484 200 L N 7.687 129.083 121.223 0.288 0.000 2.276 200 L HA 0.409 4.749 4.340 0.000 0.000 0.286 200 L C 0.013 177.179 176.870 0.494 0.000 1.061 200 L CA 0.199 55.262 54.840 0.372 0.000 0.807 200 L CB 0.873 43.197 42.059 0.442 0.000 1.177 200 L HN 0.663 nan 8.230 nan 0.000 0.429 201 E N 4.770 125.253 120.200 0.472 0.000 2.210 201 E HA 0.400 4.750 4.350 0.000 0.000 0.266 201 E C -0.799 176.045 176.600 0.405 0.000 0.883 201 E CA -0.603 56.060 56.400 0.440 0.000 0.761 201 E CB 1.265 31.228 29.700 0.438 0.000 1.156 201 E HN 0.777 nan 8.360 nan 0.000 0.412 202 L N 1.867 123.332 121.223 0.403 0.000 2.611 202 L HA 0.359 4.699 4.340 0.000 0.000 0.187 202 L C 0.238 177.257 176.870 0.248 0.000 1.334 202 L CA -0.459 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 0.103 120.631 120.400 0.213 0.000 2.464 203 D HA 0.110 4.750 4.640 0.000 0.000 0.243 203 D C 0.571 176.947 176.300 0.126 0.000 1.104 203 D CA -0.402 53.691 54.000 0.154 0.000 0.883 203 D CB 1.047 41.926 40.800 0.131 0.000 1.050 203 D HN 0.298 nan 8.370 nan 0.000 0.524 204 K N 1.136 121.592 120.400 0.093 0.000 2.519 204 K HA -0.127 4.193 4.320 0.000 0.000 0.196 204 K C 1.041 177.647 176.600 0.011 0.000 1.041 204 K CA 1.358 57.664 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 -1.766 112.805 114.554 0.030 0.000 3.100 205 T HA 0.121 4.471 4.350 0.000 0.000 0.253 205 T C 0.692 175.400 174.700 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 2.521 206 V HA 0.115 4.235 4.120 0.000 0.000 0.286 206 V C 1.646 177.733 176.094 -0.012 0.000 1.034 206 V CA 0.062 62.385 62.300 0.039 0.000 1.045 206 V CB 0.975 32.853 31.823 0.091 0.000 0.974 206 V HN 0.500 nan 8.190 nan 0.000 0.480 207 E N 3.109 123.259 120.200 -0.082 0.000 2.152 207 E HA -0.111 4.239 4.350 0.000 0.000 0.192 207 E C 0.668 177.062 176.600 -0.342 0.000 0.983 207 E CA 0.577 56.831 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 -0.421 174.944 175.328 0.062 0.000 1.180 208 H CA 0.205 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 -2.015 52.899 54.840 0.125 0.000 0.837 209 L CB 2.872 45.068 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 0.533 177.581 177.300 -0.421 0.000 1.230 210 P CA -0.325 62.558 63.100 -0.362 0.000 0.788 210 P CB 0.600 31.884 31.700 -0.693 0.000 0.949 211 T N -1.761 112.625 114.554 -0.280 0.000 3.085 211 T HA 0.403 4.753 4.350 0.000 0.000 0.263 211 T C 0.533 175.100 174.700 -0.222 0.000 1.127 211 T CA 0.511 62.494 62.100 -0.195 0.000 1.103 211 T CB -0.184 68.593 68.868 -0.152 0.000 0.921 211 T HN 0.601 nan 8.240 nan 0.000 0.510 212 A N -0.586 121.973 122.820 -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 -0.347 0.000 1.071 212 A CA -1.231 50.702 52.037 -0.172 0.000 0.658 212 A CB 0.552 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 55.770 55.803 0.211 0.000 0.887 214 Q CB 1.330 30.168 28.738 0.167 0.000 1.221 214 Q HN 0.415 nan 8.270 nan 0.000 0.458 215 V N 0.308 120.327 119.914 0.176 0.000 3.046 215 V HA 0.492 4.612 4.120 0.000 0.000 0.316 215 V C -0.469 175.742 176.094 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 1.763 120.926 119.070 0.155 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 56.907 56.048 0.197 0.000 1.447 216 H CB 1.325 31.183 29.762 0.161 0.000 1.469 216 H HN 0.910 nan 8.280 nan 0.000 0.544 217 R N 3.166 123.643 120.500 -0.039 0.000 2.103 217 R HA -0.165 4.175 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 2.088 58.285 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 -0.752 119.979 120.400 0.552 0.000 2.144 218 D HA -0.188 4.452 4.640 0.000 0.000 0.200 218 D C 1.421 177.925 176.300 0.340 0.000 0.978 218 D CA 1.049 55.289 54.000 0.400 0.000 0.833 218 D CB -0.413 40.595 40.800 0.346 0.000 0.961 218 D HN 0.409 nan 8.370 nan 0.000 0.470 219 W N 0.841 122.294 121.300 0.255 0.000 2.379 219 W HA -0.197 4.463 4.660 0.000 0.000 0.307 219 W C 2.109 178.710 176.519 0.136 0.000 1.200 219 W CA 0.958 58.388 57.345 0.140 0.000 1.297 219 W CB -0.686 28.862 29.460 0.146 0.000 1.140 219 W HN -0.089 nan 8.180 nan 0.000 0.507 220 F N 1.910 122.019 119.950 0.265 0.000 2.095 220 F HA -0.231 4.296 4.527 0.000 0.000 0.298 220 F C 1.869 177.655 175.800 -0.022 0.000 1.104 220 F CA 2.622 60.653 58.000 0.051 0.000 1.232 220 F CB -1.027 38.137 39.000 0.274 0.000 0.987 220 F HN -0.095 nan 8.300 nan 0.000 0.475 221 N N -0.461 118.261 118.700 0.037 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 0.930 53.917 53.050 -0.106 0.000 0.911 221 N CB -0.127 38.366 38.487 0.009 0.000 0.961 221 N HN 0.286 nan 8.380 nan 0.000 0.446 222 D N -0.075 120.173 120.400 -0.253 0.000 2.363 222 D HA 0.147 4.787 4.640 0.000 0.000 0.214 222 D C -0.290 175.755 176.300 -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 0.131 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 -0.426 53.909 54.840 -0.841 0.000 0.882 223 L CB 0.605 41.816 42.059 -1.412 0.000 1.133 223 L HN 0.003 nan 8.230 nan 0.000 0.483 224 A N 7.081 129.674 122.820 -0.379 0.000 3.091 224 A HA 0.559 4.879 4.320 0.000 0.000 0.264 224 A C -0.135 177.355 177.584 -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 0.142 121.291 121.223 -0.124 0.000 2.359 225 L HA 0.479 4.819 4.340 0.000 0.000 0.256 225 L C -2.674 174.345 176.870 0.249 0.000 1.026 225 L CA -2.640 52.191 54.840 -0.015 0.000 0.828 225 L CB 2.675 44.650 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 -0.023 63.229 63.100 0.253 0.000 0.780 226 P CB 0.371 32.077 31.700 0.010 0.000 0.901 227 W N 1.904 123.425 121.300 0.370 0.000 3.062 227 W HA 0.692 5.352 4.660 0.000 0.000 0.336 227 W C -1.464 175.049 176.519 -0.009 0.000 1.224 227 W CA -0.988 56.471 57.345 0.190 0.000 1.159 227 W CB 1.275 30.576 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 -0.161 0.000 2.617 228 K HA 0.364 4.684 4.320 0.000 0.000 0.293 228 K C -1.399 174.999 176.600 -0.337 0.000 1.034 228 K CA -0.859 55.082 56.287 -0.577 0.000 0.884 228 K CB 1.887 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 0.891 119.874 119.070 -0.145 0.000 2.505 229 H HA 0.110 4.666 4.556 0.000 0.000 0.351 229 H C -0.377 174.864 175.328 -0.145 0.000 1.151 229 H CA -0.328 55.681 56.048 -0.066 0.000 1.339 229 H CB 1.537 31.275 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 0.883 57.270 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 2.602 111.369 108.800 -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 0.390 175.239 174.900 -0.084 0.000 1.062 231 G CA 0.250 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 0.271 123.022 122.820 -0.116 0.000 2.445 232 A HA 0.617 4.937 4.320 0.000 0.000 0.242 232 A C 1.201 178.645 177.584 -0.232 0.000 1.075 232 A CA 1.412 53.351 52.037 -0.162 0.000 0.777 232 A CB 0.565 19.445 19.000 -0.201 0.000 1.013 232 A HN 0.604 nan 8.150 nan 0.000 0.493 233 Q N 0.585 120.269 119.800 -0.193 0.000 2.204 233 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 233 Q C -0.099 175.759 176.000 -0.236 0.000 0.946 233 Q CA 0.651 56.352 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 0.849 nan 8.270 nan 0.000 0.474 234 N N -0.944 117.593 118.700 -0.272 0.000 2.432 234 N HA 0.198 4.938 4.740 0.000 0.000 0.292 234 N C -1.550 173.680 175.510 -0.468 0.000 1.193 234 N CA -0.320 52.577 53.050 -0.255 0.000 0.878 234 N CB 0.547 38.966 38.487 -0.114 0.000 1.252 234 N HN 0.074 nan 8.380 nan 0.000 0.520 235 W N 0.260 121.460 121.300 -0.167 0.000 2.438 235 W HA 0.397 5.057 4.660 0.000 0.000 0.324 235 W C 0.239 176.565 176.519 -0.322 0.000 1.119 235 W CA -0.473 56.728 57.345 -0.240 0.000 1.221 235 W CB 0.432 29.805 29.460 -0.145 0.000 1.253 235 W HN 0.298 nan 8.180 nan 0.000 0.555 236 N N 1.645 120.126 118.700 -0.365 0.000 2.509 236 N HA 0.208 4.948 4.740 0.000 0.000 0.287 236 N C -0.530 174.850 175.510 -0.218 0.000 1.121 236 N CA -0.640 52.125 53.050 -0.476 0.000 0.977 236 N CB 0.499 38.312 38.487 -1.122 0.000 1.167 236 N HN 0.511 nan 8.380 nan 0.000 0.476 237 N N -0.070 118.594 118.700 -0.060 0.000 2.735 237 N HA -0.264 4.476 4.740 0.000 0.000 0.248 237 N C 0.366 175.912 175.510 0.059 0.000 1.083 237 N CA 0.376 53.457 53.050 0.052 0.000 0.703 237 N CB -0.729 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 0.855 123.701 122.820 0.044 0.000 2.070 238 A HA -0.217 4.103 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 1.588 53.640 52.037 0.026 0.000 0.656 238 A CB -0.238 18.784 19.000 0.037 0.000 0.800 238 A HN 0.626 nan 8.150 nan 0.000 0.453 239 E N 0.864 121.089 120.200 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 1.025 57.456 56.400 0.053 0.000 0.845 239 E CB -0.543 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 1.741 178.032 176.300 -0.015 0.000 1.101 240 R CA 0.932 57.039 56.100 0.011 0.000 0.995 240 R CB -0.092 30.220 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 -0.664 176.172 176.870 -0.056 0.000 1.185 241 L CA -0.272 54.541 54.840 -0.045 0.000 0.998 241 L CB 1.220 43.243 42.059 -0.061 0.000 1.337 241 L HN -0.143 nan 8.230 nan 0.000 0.555 242 V N -0.574 119.301 119.914 -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 2.792 34.492 31.823 -0.206 0.000 0.999 242 V HN -0.007 nan 8.190 nan 0.000 0.426 243 E N 1.896 121.982 120.200 -0.191 0.000 2.288 243 E HA 0.710 5.060 4.350 0.000 0.000 0.268 243 E C -1.829 174.618 176.600 -0.255 0.000 0.885 243 E CA -0.418 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 1.014 120.981 119.950 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 -0.485 57.476 58.000 -0.066 0.000 0.979 244 F CB 2.111 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 0.882 109.724 108.800 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 -0.696 174.228 174.900 0.039 0.000 1.196 245 G CA -0.642 44.544 45.100 0.144 0.000 0.908 245 G HN 0.892 nan 8.290 nan 0.000 0.524 246 A N 1.517 124.341 122.820 0.008 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 -0.765 51.246 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 -1.348 175.891 177.300 -0.102 0.000 1.240 247 P CA 0.101 63.113 63.100 -0.146 0.000 0.798 247 P CB 0.850 32.518 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 0.021 0.000 1.003 248 H CA -0.843 55.220 56.048 0.025 0.000 1.466 248 H CB 0.584 30.365 29.762 0.031 0.000 1.673 248 H HN 0.727 nan 8.280 nan 0.000 0.512 249 A N 2.380 125.293 122.820 0.155 0.000 5.090 249 A HA -0.319 4.001 4.320 0.000 0.000 0.306 249 A C 1.227 178.861 177.584 0.082 0.000 1.990 249 A CA 2.815 54.905 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 1.652 nan 8.150 nan 0.000 0.362 250 V N -2.456 117.506 119.914 0.081 0.000 3.177 250 V HA 0.644 4.764 4.120 0.000 0.000 0.342 250 V C 0.175 176.314 176.094 0.076 0.000 1.379 250 V CA 0.949 63.285 62.300 0.061 0.000 1.191 250 V CB -0.465 31.384 31.823 0.043 0.000 1.167 250 V HN 0.633 nan 8.190 nan 0.000 0.471 251 K N 1.200 121.683 120.400 0.139 0.000 2.435 251 K HA 0.801 5.121 4.320 0.000 0.000 0.251 251 K C -1.267 175.400 176.600 0.112 0.000 0.954 251 K CA -0.748 55.630 56.287 0.152 0.000 0.820 251 K CB 2.942 35.576 32.500 0.224 0.000 1.292 251 K HN 0.284 nan 8.250 nan 0.000 0.436 252 M N 2.167 121.793 119.600 0.043 0.000 2.255 252 M HA 0.237 4.717 4.480 0.000 0.000 0.275 252 M C -1.842 174.442 176.300 -0.027 0.000 1.050 252 M CA -0.603 54.680 55.300 -0.028 0.000 0.978 252 M CB 1.638 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 0.072 53.879 54.000 -0.321 0.000 0.905 253 D CB 1.799 42.334 40.800 -0.442 0.000 1.202 253 D HN 0.346 nan 8.370 nan 0.000 0.426 254 V N 2.740 122.296 119.914 -0.596 0.000 2.448 254 V HA 0.246 4.366 4.120 0.000 0.000 0.295 254 V C -0.859 174.833 176.094 -0.671 0.000 1.025 254 V CA -0.756 61.135 62.300 -0.682 0.000 0.859 254 V CB 0.764 32.322 31.823 -0.443 0.000 0.988 254 V HN 0.338 nan 8.190 nan 0.000 0.431 255 Y N 2.672 122.816 120.300 -0.261 0.000 2.377 255 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 255 Y C 0.389 176.188 175.900 -0.168 0.000 1.011 255 Y CA -1.337 56.665 58.100 -0.163 0.000 1.093 255 Y CB 1.335 39.725 38.460 -0.117 0.000 1.201 255 Y HN 0.566 nan 8.280 nan 0.000 0.455 256 N N 2.813 121.551 118.700 0.063 0.000 2.419 256 N HA 0.220 4.960 4.740 0.000 0.000 0.277 256 N C 0.133 175.658 175.510 0.025 0.000 1.006 256 N CA -0.220 52.837 53.050 0.011 0.000 0.923 256 N CB 1.122 39.622 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 0.157 4.497 4.340 0.000 0.000 0.233 257 L C 1.323 178.176 176.870 -0.028 0.000 1.156 257 L CA 0.275 55.105 54.840 -0.016 0.000 0.866 257 L CB -1.216 40.826 42.059 -0.028 0.000 0.980 257 L HN 0.822 nan 8.230 nan 0.000 0.448 258 G N 0.528 109.328 108.800 0.002 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 -0.481 44.567 45.100 -0.086 0.000 0.862 258 G HN 0.240 nan 8.290 nan 0.000 0.540 259 D N 0.383 120.426 120.400 -0.596 0.000 2.382 259 D HA 0.283 4.923 4.640 0.000 0.000 0.259 259 D C 1.597 177.758 176.300 -0.231 0.000 1.224 259 D CA -0.076 53.579 54.000 -0.574 0.000 0.894 259 D CB 0.724 41.144 40.800 -0.634 0.000 1.127 259 D HN 0.329 nan 8.370 nan 0.000 0.487 260 Q N 2.477 122.193 119.800 -0.141 0.000 2.403 260 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 260 Q C 1.531 177.486 176.000 -0.075 0.000 0.932 260 Q CA 0.206 55.951 55.803 -0.097 0.000 0.945 260 Q CB 0.080 28.766 28.738 -0.087 0.000 1.045 260 Q HN 0.531 nan 8.270 nan 0.000 0.511 261 T N 0.388 114.902 114.554 -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 0.558 nan 8.240 nan 0.000 0.438 262 G N 0.836 109.611 108.800 -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 0.891 45.972 45.100 -0.031 0.000 0.769 262 G HN 0.451 nan 8.290 nan 0.000 0.547 263 V N 0.517 120.406 119.914 -0.043 0.000 2.307 263 V HA -0.110 4.010 4.120 0.000 0.000 0.245 263 V C 2.666 178.743 176.094 -0.028 0.000 1.045 263 V CA 1.557 63.835 62.300 -0.037 0.000 1.024 263 V CB -0.454 31.338 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 -0.124 4.216 4.340 0.000 0.000 0.208 264 L C 2.205 179.036 176.870 -0.066 0.000 1.073 264 L CA 1.820 56.642 54.840 -0.030 0.000 0.745 264 L CB -0.543 41.482 42.059 -0.057 0.000 0.894 264 L HN 0.201 nan 8.230 nan 0.000 0.432 265 L N -0.827 120.340 121.223 -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 1.346 56.120 54.840 -0.109 0.000 0.757 265 L CB -0.591 41.446 42.059 -0.035 0.000 0.899 265 L HN 0.297 nan 8.230 nan 0.000 0.434 266 K N -0.081 120.303 120.400 -0.027 0.000 2.103 266 K HA -0.081 4.239 4.320 0.000 0.000 0.204 266 K C 2.240 178.834 176.600 -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 32.319 32.500 -0.002 0.000 0.722 266 K HN 0.262 nan 8.250 nan 0.000 0.443 267 A N 1.313 124.138 122.820 0.008 0.000 1.969 267 A HA -0.075 4.245 4.320 0.000 0.000 0.218 267 A C 1.938 179.469 177.584 -0.090 0.000 1.169 267 A CA 1.092 53.153 52.037 0.040 0.000 0.635 267 A CB -0.439 18.703 19.000 0.237 0.000 0.810 267 A HN 0.163 nan 8.150 nan 0.000 0.445 268 L N -0.397 120.736 121.223 -0.151 0.000 2.599 268 L HA 0.138 4.478 4.340 0.000 0.000 0.230 268 L C 1.336 178.152 176.870 -0.090 0.000 1.141 268 L CA -0.098 54.577 54.840 -0.274 0.000 0.877 268 L CB -0.475 41.208 42.059 -0.628 0.000 1.009 268 L HN 0.371 nan 8.230 nan 0.000 0.447 269 A N 0.032 122.833 122.820 -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 0.047 19.062 19.000 0.025 0.000 1.011 269 A HN 0.507 nan 8.150 nan 0.000 0.494 270 G N 0.897 109.726 108.800 0.047 0.000 2.205 270 G HA2 -0.191 3.769 3.960 0.000 0.000 0.261 270 G HA3 -0.191 3.769 3.960 0.000 0.000 0.261 270 G C 0.311 175.225 174.900 0.024 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 3.529 123.467 119.914 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 1.450 33.261 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 -0.422 176.947 177.300 0.115 0.000 1.216 272 P CA 0.059 63.221 63.100 0.104 0.000 0.776 272 P CB 1.006 32.754 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 0.100 176.157 176.094 -0.061 0.000 1.077 273 V CA -0.497 61.713 62.300 -0.151 0.000 1.073 273 V CB 0.506 32.171 31.823 -0.263 0.000 1.081 273 V HN 0.843 nan 8.190 nan 0.000 0.474 274 A N 1.226 123.990 122.820 -0.092 0.000 2.486 274 A HA 0.893 5.213 4.320 0.000 0.000 0.277 274 A C -0.940 176.656 177.584 0.020 0.000 1.282 274 A CA -0.492 51.563 52.037 0.029 0.000 0.784 274 A CB 1.553 20.616 19.000 0.105 0.000 1.350 274 A HN 1.505 nan 8.150 nan 0.000 0.454 275 H N -1.310 117.727 119.070 -0.055 0.000 3.038 275 H HA 0.683 5.239 4.556 0.000 0.000 0.362 275 H C -1.820 173.437 175.328 -0.118 0.000 1.167 275 H CA -0.483 55.488 56.048 -0.128 0.000 1.197 275 H CB 1.055 30.717 29.762 -0.167 0.000 1.840 275 H HN 0.520 nan 8.280 nan 0.000 0.540 276 I N 3.401 123.469 120.570 -0.837 0.000 2.433 276 I HA 0.265 4.435 4.170 0.000 0.000 0.292 276 I C -0.624 174.987 176.117 -0.844 0.000 1.001 276 I CA -0.706 60.112 61.300 -0.802 0.000 1.119 276 I CB 1.896 39.415 38.000 -0.800 0.000 1.289 276 I HN 0.527 nan 8.210 nan 0.000 0.438 277 E N 4.862 124.766 120.200 -0.495 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 -0.290 0.000 0.759 277 E CB 0.740 30.364 29.700 -0.127 0.000 1.283 277 E HN 0.787 nan 8.360 nan 0.000 0.416 278 G N 2.917 111.613 108.800 -0.173 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 1.047 175.900 174.900 -0.078 0.000 1.181 278 G CA 0.796 45.839 45.100 -0.096 0.000 0.963 278 G HN 0.877 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 0.790 175.578 174.700 0.147 0.000 1.074 279 T CA 1.119 63.273 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 1.646 122.044 120.400 -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 -0.059 0.000 1.054 280 K CA -0.608 55.666 56.287 -0.023 0.000 0.903 280 K CB 0.633 32.936 32.500 -0.328 0.000 1.077 280 K HN 0.212 nan 8.250 nan 0.000 0.474 281 Y N 3.016 123.290 120.300 -0.042 0.000 2.434 281 Y HA 0.154 4.704 4.550 0.000 0.000 0.341 281 Y C 0.444 176.423 175.900 0.132 0.000 0.965 281 Y CA -0.561 57.537 58.100 -0.002 0.000 1.205 281 Y CB 0.511 38.896 38.460 -0.125 0.000 1.121 281 Y HN 0.449 nan 8.280 nan 0.000 0.507 282 H N 3.932 123.109 119.070 0.178 0.000 2.481 282 H HA 0.376 4.932 4.556 0.000 0.000 0.339 282 H C -0.397 175.041 175.328 0.184 0.000 1.131 282 H CA -0.669 55.501 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 2.371 123.732 121.223 0.231 0.000 2.357 283 L HA 0.153 4.493 4.340 0.000 0.000 0.273 283 L C 1.099 178.039 176.870 0.117 0.000 1.080 283 L CA -0.519 54.401 54.840 0.135 0.000 0.803 283 L CB 0.890 42.943 42.059 -0.011 0.000 1.174 283 L HN 0.451 nan 8.230 nan 0.000 0.443 284 K N 0.575 121.025 120.400 0.083 0.000 2.358 284 K HA 0.241 4.561 4.320 0.000 0.000 0.200 284 K C -0.196 176.428 176.600 0.041 0.000 1.030 284 K CA 0.142 56.458 56.287 0.049 0.000 1.097 284 K CB 0.920 33.430 32.500 0.017 0.000 0.862 284 K HN 0.439 nan 8.250 nan 0.000 0.534 285 S N -0.494 115.234 115.700 0.046 0.000 2.536 285 S HA 0.752 5.222 4.470 0.000 0.000 0.271 285 S C -0.824 173.805 174.600 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 2.879 111.725 108.800 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 -2.544 116.596 119.070 0.118 0.000 2.990 287 H HA 0.848 5.404 4.556 0.000 0.000 0.336 287 H C -2.035 173.383 175.328 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 1.047 121.041 119.914 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 2.287 33.995 31.823 -0.190 0.000 1.076 288 V HN 1.269 nan 8.190 nan 0.000 0.434 289 T N 2.615 117.126 114.554 -0.072 0.000 2.795 289 T HA 0.757 5.107 4.350 0.000 0.000 0.282 289 T C -0.377 174.231 174.700 -0.154 0.000 0.980 289 T CA -0.466 61.591 62.100 -0.072 0.000 1.012 289 T CB 0.923 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 2.474 120.990 118.600 -0.140 0.000 2.779 290 c HA 0.656 5.226 4.570 0.000 0.000 0.314 290 c C -0.082 173.938 174.090 -0.116 0.000 1.231 290 c CA -0.894 55.324 56.329 -0.186 0.000 1.652 290 c CB 1.580 43.962 42.510 -0.212 0.000 2.198 290 c HN 0.960 nan 8.230 nan 0.000 0.483 291 E N 0.873 121.006 120.200 -0.111 0.000 2.145 291 E HA 0.520 4.870 4.350 0.000 0.000 0.270 291 E C -1.340 175.229 176.600 -0.053 0.000 0.906 291 E CA -0.306 56.053 56.400 -0.067 0.000 0.761 291 E CB 1.853 31.518 29.700 -0.058 0.000 1.116 291 E HN 0.418 nan 8.360 nan 0.000 0.408 292 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 0.482 176.568 176.094 -0.014 0.000 1.023 292 V CA -0.783 61.504 62.300 -0.022 0.000 0.857 292 V CB 1.610 33.420 31.823 -0.022 0.000 0.985 292 V HN 0.768 nan 8.190 nan 0.000 0.443 293 G N 3.765 112.562 108.800 -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 -0.386 44.712 45.100 -0.003 0.000 0.903 293 G HN 0.732 nan 8.290 nan 0.000 0.436 294 L N 2.164 123.386 121.223 -0.002 0.000 2.590 294 L HA 0.110 4.450 4.340 0.000 0.000 0.227 294 L C 2.512 179.386 176.870 0.005 0.000 1.099 294 L CA -0.010 54.830 54.840 0.000 0.000 0.872 294 L CB 0.122 42.178 42.059 -0.006 0.000 1.088 294 L HN 0.622 nan 8.230 nan 0.000 0.479 295 E N 0.938 121.140 120.200 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 1.356 57.759 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 0.307 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 0.707 177.325 176.600 0.031 0.000 1.023 296 K CA -0.097 56.201 56.287 0.019 0.000 1.094 296 K CB 0.202 32.713 32.500 0.018 0.000 0.841 296 K HN 0.223 nan 8.250 nan 0.000 0.523 297 L N 2.529 123.773 121.223 0.036 0.000 2.349 297 L HA 0.176 4.516 4.340 0.000 0.000 0.275 297 L C 0.401 177.307 176.870 0.060 0.000 1.115 297 L CA -0.230 54.647 54.840 0.061 0.000 0.820 297 L CB 0.639 42.731 42.059 0.055 0.000 1.135 297 L HN 0.023 nan 8.230 nan 0.000 0.445 298 K N 3.230 123.681 120.400 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 0.095 0.000 0.934 298 K CA -0.875 55.446 56.287 0.055 0.000 0.798 298 K CB 2.329 34.836 32.500 0.013 0.000 1.204 298 K HN 0.394 nan 8.250 nan 0.000 0.427 299 M N 1.670 121.305 119.600 0.059 0.000 2.202 299 M HA 0.186 4.666 4.480 0.000 0.000 0.316 299 M C 0.029 176.314 176.300 -0.025 0.000 1.138 299 M CA -0.042 55.304 55.300 0.077 0.000 1.151 299 M CB 0.771 33.390 32.600 0.032 0.000 1.422 299 M HN 0.587 nan 8.290 nan 0.000 0.471 300 K N -0.090 120.292 120.400 -0.031 0.000 2.221 300 K HA 0.456 4.776 4.320 0.000 0.000 0.258 300 K C 0.338 176.787 176.600 -0.252 0.000 0.944 300 K CA 0.190 56.372 56.287 -0.174 0.000 0.823 300 K CB 1.351 33.703 32.500 -0.246 0.000 1.113 300 K HN 0.848 nan 8.250 nan 0.000 0.431 301 G N 3.046 111.537 108.800 -0.514 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 0.513 174.944 174.900 -0.781 0.000 1.005 301 G CA 0.336 44.716 45.100 -1.200 0.000 0.713 301 G HN 0.633 nan 8.290 nan 0.000 0.515 302 L N 0.448 121.434 121.223 -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 1.993 56.709 54.840 -0.205 0.000 0.790 302 L CB -0.218 41.768 42.059 -0.121 0.000 0.919 302 L HN 0.567 nan 8.230 nan 0.000 0.443 303 T N -4.666 109.789 114.554 -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 -0.160 68.710 68.868 0.003 0.000 1.029 303 T HN -0.114 nan 8.240 nan 0.000 0.554 304 Y N 3.343 123.641 120.300 -0.004 0.000 2.299 304 Y HA 0.445 4.995 4.550 0.000 0.000 0.335 304 Y C 1.559 177.457 175.900 -0.003 0.000 1.287 304 Y CA -1.695 56.402 58.100 -0.005 0.000 1.424 304 Y CB 0.177 38.631 38.460 -0.010 0.000 1.326 304 Y HN 0.223 nan 8.280 nan 0.000 0.567 305 T N -0.490 114.163 114.554 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 0.354 176.685 176.300 0.052 0.000 1.170 306 M CA -0.715 54.618 55.300 0.055 0.000 1.135 306 M CB -0.395 32.236 32.600 0.052 0.000 1.574 306 M HN 0.794 nan 8.290 nan 0.000 0.452 307 c N 2.023 120.637 118.600 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 -0.144 42.137 42.510 -0.381 0.000 2.719 307 c HN 0.707 nan 8.230 nan 0.000 0.644 308 D N 1.330 121.931 120.400 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 0.429 54.590 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 1.932 122.487 120.400 0.258 0.000 2.442 309 K HA -0.078 4.242 4.320 0.000 0.000 0.198 309 K C 1.430 178.184 176.600 0.256 0.000 1.044 309 K CA 0.824 57.281 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 0.569 115.221 114.554 0.163 0.000 3.065 310 T HA 0.067 4.417 4.350 0.000 0.000 0.252 310 T C 0.860 175.571 174.700 0.018 0.000 1.099 310 T CA 0.476 62.626 62.100 0.084 0.000 1.063 310 T CB 0.283 69.169 68.868 0.031 0.000 0.948 310 T HN 0.078 nan 8.240 nan 0.000 0.506 311 K N 1.015 121.384 120.400 -0.051 0.000 2.498 311 K HA 0.259 4.579 4.320 0.000 0.000 0.207 311 K C -0.677 175.726 176.600 -0.329 0.000 1.033 311 K CA -0.147 55.958 56.287 -0.305 0.000 1.138 311 K CB 0.209 32.279 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 0.251 4.778 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 -2.028 112.552 114.554 0.042 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 -0.076 0.000 1.108 313 T CA -1.056 61.016 62.100 -0.046 0.000 1.004 313 T CB 1.001 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 1.499 122.882 121.300 0.139 0.000 2.335 314 W HA 0.542 5.202 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 56.694 57.345 0.109 0.000 1.237 314 W CB 1.414 30.934 29.460 0.100 0.000 1.243 314 W HN 0.871 nan 8.180 nan 0.000 0.493 315 K N 1.982 122.573 120.400 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 1.001 57.414 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 0.638 121.261 120.500 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 55.597 56.100 0.093 0.000 0.903 316 R CB 1.907 32.234 30.300 0.044 0.000 1.177 316 R HN 0.174 nan 8.270 nan 0.000 0.455 317 A N 4.530 127.282 122.820 -0.113 0.000 2.466 317 A HA 0.278 4.598 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 -0.915 50.804 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 0.363 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 0.826 63.457 63.100 -0.781 0.000 0.760 318 P CB 0.539 31.648 31.700 -0.984 0.000 0.783 319 T N 1.618 115.890 114.554 -0.471 0.000 2.900 319 T HA 0.170 4.520 4.350 0.000 0.000 0.303 319 T C -1.262 173.340 174.700 -0.164 0.000 1.142 319 T CA -0.783 61.208 62.100 -0.181 0.000 1.007 319 T CB 0.889 69.710 68.868 -0.078 0.000 1.156 319 T HN 0.208 nan 8.240 nan 0.000 0.490 320 D N 1.820 122.295 120.400 0.125 0.000 2.417 320 D HA 0.091 4.731 4.640 0.000 0.000 0.250 320 D C 1.328 177.659 176.300 0.052 0.000 1.166 320 D CA 0.298 54.389 54.000 0.152 0.000 0.881 320 D CB 1.307 42.254 40.800 0.245 0.000 1.164 320 D HN 0.625 nan 8.370 nan 0.000 0.467 321 S N 2.422 118.149 115.700 0.044 0.000 2.496 321 S HA 0.102 4.572 4.470 0.000 0.000 0.224 321 S C 1.551 176.137 174.600 -0.023 0.000 0.996 321 S CA 0.712 58.950 58.200 0.064 0.000 0.927 321 S CB 0.365 63.668 63.200 0.172 0.000 0.774 321 S HN 0.778 nan 8.310 nan 0.000 0.524 322 G N 0.561 109.333 108.800 -0.046 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 0.222 174.953 174.900 -0.283 0.000 0.982 322 G CA 0.347 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 0.233 119.375 119.070 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 0.592 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 0.161 176.478 176.300 0.029 0.000 1.141 324 D CA 1.627 55.664 54.000 0.062 0.000 0.779 324 D CB -1.364 39.449 40.800 0.022 0.000 1.095 324 D HN 0.599 nan 8.370 nan 0.000 0.430 325 T N -4.006 110.588 114.554 0.066 0.000 2.907 325 T HA 0.730 5.080 4.350 0.000 0.000 0.290 325 T C -0.104 174.572 174.700 -0.041 0.000 1.066 325 T CA -0.832 61.273 62.100 0.009 0.000 1.012 325 T CB 2.884 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 1.594 121.407 119.914 -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 -0.841 61.236 62.300 -0.372 0.000 0.871 326 V CB 1.295 32.672 31.823 -0.742 0.000 0.988 326 V HN 1.042 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 -0.657 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 0.808 120.356 119.600 -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 3.011 32.874 29.700 0.272 0.000 1.227 329 E HN 0.754 nan 8.360 nan 0.000 0.413 330 V N 0.630 120.677 119.914 0.221 0.000 2.994 330 V HA 0.763 4.883 4.120 0.000 0.000 0.318 330 V C -0.290 175.940 176.094 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 3.174 117.856 114.554 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 62.233 62.100 0.179 0.000 0.997 331 T CB 1.343 70.276 68.868 0.108 0.000 0.992 331 T HN 0.739 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 -0.946 56.845 58.000 -0.349 0.000 0.930 332 F CB 1.800 40.531 39.000 -0.448 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 -0.202 62.770 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 -0.278 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 -0.813 113.753 114.554 0.021 0.000 2.817 335 T HA 0.538 4.888 4.350 0.000 0.000 0.293 335 T C -0.201 174.609 174.700 0.184 0.000 0.964 335 T CA -0.416 61.734 62.100 0.083 0.000 1.085 335 T CB 1.288 70.169 68.868 0.023 0.000 0.921 335 T HN 0.397 nan 8.240 nan 0.000 0.502 336 K N 3.020 123.472 120.400 0.087 0.000 2.123 336 K HA 0.608 4.928 4.320 0.000 0.000 0.248 336 K C -2.252 174.274 176.600 -0.122 0.000 0.969 336 K CA -2.030 54.257 56.287 0.000 0.000 0.882 336 K CB 0.921 33.437 32.500 0.028 0.000 1.080 336 K HN 0.509 nan 8.250 nan 0.000 0.441 337 P HA 0.368 nan 4.420 nan 0.000 0.283 337 P C -0.855 176.168 177.300 -0.462 0.000 1.271 337 P CA -0.581 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 -1.430 117.025 118.600 -0.243 0.000 3.312 338 c HA 0.612 5.182 4.570 0.000 0.000 0.332 338 c C -0.549 173.603 174.090 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 43.484 42.510 -0.146 0.000 1.563 338 c HN 0.561 nan 8.230 nan 0.000 0.471 339 R N 0.878 121.454 120.500 0.127 0.000 2.308 339 R HA 0.646 4.986 4.340 0.000 0.000 0.305 339 R C -0.404 175.910 176.300 0.023 0.000 1.053 339 R CA -0.210 55.942 56.100 0.086 0.000 0.957 339 R CB 0.655 30.996 30.300 0.067 0.000 1.022 339 R HN 0.669 nan 8.270 nan 0.000 0.461 340 I N 5.638 126.208 120.570 0.000 0.000 2.471 340 I HA 0.125 4.295 4.170 0.000 0.000 0.286 340 I C -1.637 174.409 176.117 -0.118 0.000 1.079 340 I CA -1.792 59.464 61.300 -0.074 0.000 1.398 340 I CB 0.969 38.882 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 0.242 31.921 31.700 -0.034 0.000 1.766 342 V N 4.697 124.541 119.914 -0.117 0.000 2.532 342 V HA 0.708 4.828 4.120 0.000 0.000 0.295 342 V C 0.669 176.750 176.094 -0.021 0.000 1.041 342 V CA -0.584 61.664 62.300 -0.088 0.000 0.926 342 V CB 1.504 33.271 31.823 -0.093 0.000 0.992 342 V HN 0.597 nan 8.190 nan 0.000 0.457 343 R N 2.460 122.982 120.500 0.037 0.000 2.752 343 R HA 0.892 5.232 4.340 0.000 0.000 0.277 343 R C -1.590 174.793 176.300 0.137 0.000 1.024 343 R CA -0.734 55.405 56.100 0.064 0.000 0.866 343 R CB 1.745 32.076 30.300 0.052 0.000 1.278 343 R HN 1.102 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 -1.042 176.635 177.584 0.156 0.000 1.062 344 A CA -0.249 51.886 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 1.215 nan 8.150 nan 0.000 0.403 345 V N -1.150 118.879 119.914 0.192 0.000 2.962 345 V HA 0.968 5.088 4.120 0.000 0.000 0.313 345 V C 0.258 176.436 176.094 0.139 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 2.014 124.904 122.820 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 -0.328 51.786 52.037 0.129 0.000 0.800 346 A CB -0.152 18.907 19.000 0.099 0.000 1.045 346 A HN 1.272 nan 8.150 nan 0.000 0.489 347 H N 1.020 120.137 119.070 0.078 0.000 3.157 347 H HA 0.171 4.727 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 1.940 58.031 56.048 0.072 0.000 1.428 347 H CB 0.181 29.982 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 2.253 117.999 115.700 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 65.359 63.200 0.057 0.000 1.115 349 S HN 0.355 nan 8.310 nan 0.000 0.452 350 P HA -0.044 nan 4.420 nan 0.000 0.230 350 P C 0.196 177.502 177.300 0.010 0.000 1.158 350 P CA 0.806 63.925 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 -0.255 120.152 120.400 0.012 0.000 2.271 351 D HA 0.022 4.662 4.640 0.000 0.000 0.206 351 D C 0.626 176.931 176.300 0.007 0.000 0.967 351 D CA 0.558 54.559 54.000 0.002 0.000 0.867 351 D CB 0.422 41.223 40.800 0.002 0.000 0.960 351 D HN 0.081 nan 8.370 nan 0.000 0.509 352 V N 2.631 122.558 119.914 0.021 0.000 2.385 352 V HA 0.102 4.222 4.120 0.000 0.000 0.269 352 V C 0.353 176.466 176.094 0.031 0.000 1.043 352 V CA -0.953 61.360 62.300 0.022 0.000 0.906 352 V CB 1.122 32.960 31.823 0.025 0.000 0.995 352 V HN 0.006 nan 8.190 nan 0.000 0.467 353 N N 4.341 123.055 118.700 0.023 0.000 2.442 353 N HA 0.113 4.853 4.740 0.000 0.000 0.265 353 N C 0.453 175.979 175.510 0.028 0.000 1.138 353 N CA -0.114 52.955 53.050 0.030 0.000 0.956 353 N CB 1.755 40.251 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 0.700 176.803 176.094 0.016 0.000 1.412 354 V CA -0.330 61.986 62.300 0.028 0.000 1.086 354 V CB -0.593 31.254 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 -0.098 177.474 177.584 -0.021 0.000 1.127 355 A CA -0.198 51.835 52.037 -0.006 0.000 0.795 355 A CB 0.098 19.096 19.000 -0.003 0.000 1.061 355 A HN 0.561 nan 8.150 nan 0.000 0.502 356 M N 3.935 123.513 119.600 -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 0.158 55.432 55.300 -0.043 0.000 0.962 356 M CB 0.910 33.478 32.600 -0.054 0.000 1.423 356 M HN 0.525 nan 8.290 nan 0.000 0.405 357 L N 3.663 124.860 121.223 -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 -0.333 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 0.534 121.095 120.570 -0.014 0.000 2.556 358 I HA -0.013 4.157 4.170 0.000 0.000 0.251 358 I C 1.092 177.228 176.117 0.032 0.000 1.105 358 I CA 0.754 62.073 61.300 0.033 0.000 1.436 358 I CB -0.387 37.693 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 -0.818 61.335 62.100 0.087 0.000 1.157 359 T CB 0.475 69.346 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 0.073 177.397 177.300 0.040 0.000 1.227 360 P CA -0.488 62.623 63.100 0.019 0.000 0.781 360 P CB 0.303 32.013 31.700 0.015 0.000 0.906 361 N N 2.135 120.844 118.700 0.016 0.000 2.725 361 N HA -0.158 4.582 4.740 0.000 0.000 0.280 361 N C -2.080 173.447 175.510 0.028 0.000 1.017 361 N CA 0.106 53.161 53.050 0.009 0.000 0.813 361 N CB -1.249 37.235 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 -0.449 176.880 177.300 0.048 0.000 1.183 362 P CA 0.332 63.450 63.100 0.031 0.000 0.761 362 P CB 0.677 32.367 31.700 -0.017 0.000 0.785 363 T N 0.565 115.175 114.554 0.094 0.000 2.896 363 T HA 0.602 4.952 4.350 0.000 0.000 0.297 363 T C -0.530 174.243 174.700 0.123 0.000 1.108 363 T CA -0.848 61.329 62.100 0.129 0.000 1.004 363 T CB 1.127 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 2.645 123.259 120.570 0.073 0.000 2.330 364 I HA 0.362 4.532 4.170 0.000 0.000 0.286 364 I C 0.444 176.591 176.117 0.050 0.000 1.025 364 I CA -0.543 60.787 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 4.351 124.605 120.200 0.091 0.000 2.602 365 E HA 0.216 4.566 4.350 0.000 0.000 0.255 365 E C 0.657 177.279 176.600 0.035 0.000 1.268 365 E CA -0.331 56.110 56.400 0.068 0.000 1.007 365 E CB 0.767 30.533 29.700 0.109 0.000 1.208 365 E HN 0.401 nan 8.360 nan 0.000 0.584 366 N N 0.507 119.215 118.700 0.014 0.000 2.381 366 N HA -0.150 4.590 4.740 0.000 0.000 0.182 366 N C 0.298 175.827 175.510 0.031 0.000 1.025 366 N CA 0.920 53.977 53.050 0.012 0.000 0.888 366 N CB 0.074 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 -0.920 117.805 118.700 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 -0.450 174.526 174.900 0.126 0.000 1.303 368 G CA 0.306 45.464 45.100 0.096 0.000 0.825 368 G HN 0.926 nan 8.290 nan 0.000 0.484 369 G N -2.418 106.475 108.800 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 1.175 176.191 174.900 0.193 0.000 1.350 369 G CA 1.124 46.330 45.100 0.177 0.000 0.837 369 G HN 2.853 nan 8.290 nan 0.000 0.564 370 G N -1.349 107.570 108.800 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 0.509 175.546 174.900 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 2.989 123.016 119.950 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 -1.178 56.899 58.000 0.128 0.000 1.163 371 F CB 0.496 39.604 39.000 0.181 0.000 1.129 371 F HN 0.085 nan 8.300 nan 0.000 0.516 372 I N 5.296 125.429 120.570 -0.727 0.000 2.619 372 I HA 0.314 4.484 4.170 0.000 0.000 0.292 372 I C -1.110 174.548 176.117 -0.764 0.000 1.100 372 I CA -0.761 60.171 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 0.589 nan 8.210 nan 0.000 0.420 373 E N 7.647 127.518 120.200 -0.550 0.000 2.210 373 E HA 0.752 5.102 4.350 0.000 0.000 0.266 373 E C -1.363 175.146 176.600 -0.152 0.000 0.883 373 E CA -0.719 55.500 56.400 -0.302 0.000 0.761 373 E CB 1.840 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 1.644 121.160 119.600 -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 -1.025 54.207 55.300 -0.112 0.000 0.833 374 M CB 2.224 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 54.983 55.803 -0.094 0.000 0.832 375 Q CB 2.297 30.960 28.738 -0.124 0.000 1.323 375 Q HN 0.868 nan 8.270 nan 0.000 0.448 376 L N 4.099 125.304 121.223 -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 -2.244 52.602 54.840 0.010 0.000 0.818 376 L CB 2.386 44.489 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 -0.003 31.696 31.700 -0.002 0.000 0.977 378 P HA 0.256 nan 4.420 nan 0.000 0.267 378 P C 0.535 177.745 177.300 -0.150 0.000 1.200 378 P CA 1.193 64.202 63.100 -0.151 0.000 0.772 378 P CB -0.052 31.586 31.700 -0.102 0.000 0.855 379 G N 1.712 110.322 108.800 -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 -1.622 173.241 174.900 -0.063 0.000 1.259 379 G CA -0.826 44.213 45.100 -0.101 0.000 1.011 379 G HN 0.466 nan 8.290 nan 0.000 0.497 380 D N 1.740 122.234 120.400 0.157 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 0.177 0.000 1.134 380 D CA 0.145 54.261 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 0.175 nan 8.380 nan 0.000 0.499 382 I N 1.182 121.820 120.570 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 5.974 126.513 120.570 -0.053 0.000 2.353 383 I HA 0.333 4.503 4.170 0.000 0.000 0.293 383 I C -1.067 175.015 176.117 -0.059 0.000 0.992 383 I CA -0.539 60.779 61.300 0.029 0.000 1.268 383 I CB 0.823 38.882 38.000 0.099 0.000 1.387 383 I HN 0.397 nan 8.210 nan 0.000 0.478 384 Y N 4.632 125.011 120.300 0.132 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 57.315 58.100 0.074 0.000 1.078 384 Y CB 2.029 40.511 38.460 0.037 0.000 1.193 384 Y HN 0.119 nan 8.280 nan 0.000 0.452 385 V N 4.097 124.012 119.914 0.003 0.000 2.320 385 V HA 0.568 4.688 4.120 0.000 0.000 0.268 385 V C 0.576 176.514 176.094 -0.259 0.000 1.021 385 V CA 0.071 62.174 62.300 -0.328 0.000 0.813 385 V CB 0.268 31.702 31.823 -0.648 0.000 1.054 385 V HN 1.149 nan 8.190 nan 0.000 0.444 386 G N 4.334 113.075 108.800 -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 0.110 0.000 1.152 386 G CA 0.662 45.789 45.100 0.046 0.000 0.970 386 G HN 0.545 nan 8.290 nan 0.000 0.549 387 E N 0.045 120.334 120.200 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 30.042 29.700 0.123 0.000 0.885 387 E HN 0.348 nan 8.360 nan 0.000 0.500 388 L N 1.906 123.210 121.223 0.134 0.000 2.410 388 L HA 0.063 4.403 4.340 0.000 0.000 0.273 388 L C -0.045 176.917 176.870 0.152 0.000 1.152 388 L CA 0.216 55.090 54.840 0.056 0.000 0.855 388 L CB 0.770 42.706 42.059 -0.204 0.000 1.129 388 L HN -0.116 nan 8.230 nan 0.000 0.463 389 S N 4.017 119.854 115.700 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 57.530 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 -1.257 174.059 175.328 -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 -0.245 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 -0.053 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 0.366 0.000 1.003 391 Q CA 0.356 56.222 55.803 0.105 0.000 0.888 391 Q CB 1.458 30.207 28.738 0.017 0.000 1.260 391 Q HN 0.603 nan 8.270 nan 0.000 0.435 392 W N 4.677 126.030 121.300 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 -0.884 56.505 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 6.325 125.754 119.950 -0.869 0.000 2.404 393 F HA 0.311 4.838 4.527 0.000 0.000 0.358 393 F C 0.028 175.256 175.800 -0.953 0.000 1.120 393 F CA -0.192 57.410 58.000 -0.664 0.000 1.144 393 F CB 1.098 39.828 39.000 -0.450 0.000 1.133 393 F HN 0.348 nan 8.300 nan 0.000 0.495 394 Q N 6.846 125.928 119.800 -1.197 0.000 2.274 394 Q HA 0.498 4.838 4.340 0.000 0.000 0.256 394 Q C -0.743 174.728 176.000 -0.882 0.000 0.927 394 Q CA 0.042 55.432 55.803 -0.688 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 -0.475 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