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 2x5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE VMKALILAGG SGERFWPLST PETPKQFLKL FGNKSLMRWT FERVLEEMDP DATA SEQUENCE KDVIVVTHKD YVERTKKELP ELPDENIIAE PMKKNTAPAC FIGTKLADDD DATA SEQUENCE EPVLVLPADH RIPDTKKFWK TVKKALDALE KYDGLFTFGI VPTRPETGYG DATA SEQUENCE YIEIGEELEE GVHKVAQFRE KPDLETAKKF VESGRFLWNS GMFLWKAREF DATA SEQUENCE IEEVKVCEPS IYENLKDVDP RNFEELKKAY EKVPSISVDY AVMEKSKKVR DATA SEQUENCE VVKADFEWSD LGNWSSVREI EGYTEESDEV ILVDSDRVFV KTHNKPIAVV DATA SEQUENCE GLSDVIVIDT PNGILICKEE YAQKVREVVK KLF 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 M N 3.130 122.749 119.600 0.032 0.000 2.414 2 M HA 0.703 5.180 4.480 -0.004 0.000 0.287 2 M C -1.932 174.402 176.300 0.057 0.000 1.181 2 M CA -0.529 54.799 55.300 0.047 0.000 0.933 2 M CB 2.659 35.295 32.600 0.059 0.000 1.732 2 M HN 0.882 nan 8.290 nan 0.000 0.486 3 K N 2.026 122.461 120.400 0.059 0.000 2.221 3 K HA 0.838 5.155 4.320 -0.004 0.000 0.258 3 K C -1.157 175.481 176.600 0.063 0.000 0.944 3 K CA -0.185 56.141 56.287 0.064 0.000 0.823 3 K CB 2.154 34.693 32.500 0.066 0.000 1.113 3 K HN 0.632 nan 8.250 nan 0.000 0.431 4 A N 3.171 126.041 122.820 0.082 0.000 2.304 4 A HA 0.608 4.926 4.320 -0.004 0.000 0.323 4 A C -1.534 176.093 177.584 0.072 0.000 1.195 4 A CA -0.600 51.485 52.037 0.079 0.000 0.826 4 A CB 0.534 19.611 19.000 0.128 0.000 1.184 4 A HN 0.533 nan 8.150 nan 0.000 0.496 5 L N 4.530 125.777 121.223 0.040 0.000 2.324 5 L HA 0.518 4.856 4.340 -0.004 0.000 0.274 5 L C -0.850 176.048 176.870 0.046 0.000 1.012 5 L CA -0.395 54.477 54.840 0.053 0.000 0.859 5 L CB 0.403 42.491 42.059 0.048 0.000 1.224 5 L HN 0.591 nan 8.230 nan 0.000 0.429 6 I N 6.105 126.710 120.570 0.058 0.000 2.322 6 I HA 0.193 4.361 4.170 -0.004 0.000 0.292 6 I C -0.268 175.871 176.117 0.037 0.000 1.060 6 I CA -0.346 60.975 61.300 0.035 0.000 1.309 6 I CB 0.686 38.710 38.000 0.040 0.000 1.415 6 I HN 0.433 nan 8.210 nan 0.000 0.492 7 L N 6.921 128.162 121.223 0.031 0.000 2.278 7 L HA 0.482 4.819 4.340 -0.004 0.000 0.287 7 L C 0.453 177.331 176.870 0.012 0.000 1.072 7 L CA -0.263 54.611 54.840 0.056 0.000 0.819 7 L CB 0.964 43.078 42.059 0.091 0.000 1.176 7 L HN 0.685 nan 8.230 nan 0.000 0.435 8 A N 2.637 125.473 122.820 0.027 0.000 2.978 8 A HA 0.610 4.928 4.320 -0.004 0.000 0.341 8 A C 0.626 178.231 177.584 0.035 0.000 1.105 8 A CA -0.251 51.765 52.037 -0.035 0.000 0.819 8 A CB 0.407 19.350 19.000 -0.095 0.000 1.080 8 A HN 0.832 nan 8.150 nan 0.000 0.476 9 G N 0.457 109.294 108.800 0.061 0.000 3.969 9 G HA2 0.451 4.408 3.960 -0.004 0.000 0.291 9 G HA3 0.451 4.408 3.960 -0.004 0.000 0.291 9 G C 0.572 175.536 174.900 0.108 0.000 1.016 9 G CA 0.498 45.693 45.100 0.159 0.000 0.819 9 G HN 0.934 nan 8.290 nan 0.000 0.493 10 G N 0.140 108.938 108.800 -0.003 0.000 2.653 10 G HA2 0.426 4.383 3.960 -0.004 0.000 0.265 10 G HA3 0.426 4.383 3.960 -0.004 0.000 0.265 10 G C -0.374 174.535 174.900 0.015 0.000 1.237 10 G CA -0.072 45.032 45.100 0.007 0.000 0.946 10 G HN 0.185 nan 8.290 nan 0.000 0.522 11 S N -1.371 114.355 115.700 0.043 0.000 2.552 11 S HA 0.456 4.923 4.470 -0.004 0.000 0.314 11 S C 1.072 175.716 174.600 0.074 0.000 1.099 11 S CA 0.048 58.282 58.200 0.056 0.000 1.070 11 S CB 1.642 64.889 63.200 0.079 0.000 0.998 11 S HN 0.911 nan 8.310 nan 0.000 0.474 12 G N 2.059 110.895 108.800 0.059 0.000 2.708 12 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.210 12 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.210 12 G C 1.213 176.237 174.900 0.207 0.000 1.141 12 G CA 0.459 45.631 45.100 0.121 0.000 0.788 12 G HN 0.874 nan 8.290 nan 0.000 0.531 13 E N 0.934 121.225 120.200 0.150 0.000 2.086 13 E HA -0.272 4.075 4.350 -0.004 0.000 0.200 13 E C 2.019 178.715 176.600 0.161 0.000 1.012 13 E CA 0.922 57.410 56.400 0.147 0.000 0.812 13 E CB -0.410 29.349 29.700 0.098 0.000 0.743 13 E HN 0.425 nan 8.360 nan 0.000 0.453 14 R N -0.449 120.097 120.500 0.077 0.000 2.339 14 R HA 0.050 4.387 4.340 -0.004 0.000 0.199 14 R C 0.622 176.652 176.300 -0.449 0.000 1.018 14 R CA 0.554 56.584 56.100 -0.117 0.000 1.036 14 R CB -0.039 30.123 30.300 -0.230 0.000 0.899 14 R HN 0.227 nan 8.270 nan 0.000 0.473 15 F N -1.354 118.516 119.950 -0.133 0.000 2.708 15 F HA 0.151 4.676 4.527 -0.003 0.000 0.300 15 F C 0.461 176.415 175.800 0.256 0.000 1.118 15 F CA -1.173 56.629 58.000 -0.330 0.000 1.307 15 F CB 0.106 38.775 39.000 -0.551 0.000 0.986 15 F HN 0.041 nan 8.300 nan 0.000 0.522 16 W N 5.226 126.722 121.300 0.325 0.000 2.193 16 W HA 0.160 4.816 4.660 -0.006 0.000 0.338 16 W C -1.791 175.014 176.519 0.476 0.000 1.310 16 W CA -1.412 56.142 57.345 0.348 0.000 1.243 16 W CB 0.867 30.489 29.460 0.270 0.000 1.165 16 W HN -0.150 nan 8.180 nan 0.000 0.566 17 P HA -0.066 nan 4.420 nan 0.000 0.262 17 P C 1.048 178.147 177.300 -0.334 0.000 1.304 17 P CA 0.363 62.693 63.100 -1.284 0.000 0.859 17 P CB 0.362 31.105 31.700 -1.595 0.000 1.310 18 L N 0.673 121.937 121.223 0.070 0.000 2.072 18 L HA 0.066 4.404 4.340 -0.004 0.000 0.205 18 L C 1.027 177.968 176.870 0.117 0.000 1.079 18 L CA 1.278 56.206 54.840 0.148 0.000 0.752 18 L CB -0.832 41.438 42.059 0.352 0.000 0.906 18 L HN -0.061 nan 8.230 nan 0.000 0.436 19 S N -0.715 115.091 115.700 0.177 0.000 2.565 19 S HA 0.502 4.969 4.470 -0.004 0.000 0.274 19 S C 0.103 174.800 174.600 0.162 0.000 1.309 19 S CA -0.080 58.205 58.200 0.142 0.000 1.043 19 S CB 0.644 63.938 63.200 0.157 0.000 0.939 19 S HN 0.464 nan 8.310 nan 0.000 0.504 20 T N 0.442 115.047 114.554 0.084 0.000 2.887 20 T HA 0.551 4.899 4.350 -0.004 0.000 0.288 20 T C -2.339 172.332 174.700 -0.050 0.000 1.021 20 T CA -2.068 60.050 62.100 0.030 0.000 1.000 20 T CB 1.272 70.163 68.868 0.039 0.000 1.034 20 T HN 0.295 nan 8.240 nan 0.000 0.467 21 P HA -0.160 nan 4.420 nan 0.000 0.218 21 P C 1.039 178.327 177.300 -0.020 0.000 1.152 21 P CA 1.283 64.293 63.100 -0.150 0.000 0.857 21 P CB 0.046 31.583 31.700 -0.271 0.000 0.787 22 E N -1.798 118.390 120.200 -0.020 0.000 2.478 22 E HA -0.017 4.330 4.350 -0.004 0.000 0.198 22 E C -0.103 176.504 176.600 0.012 0.000 1.046 22 E CA 0.682 57.091 56.400 0.015 0.000 0.870 22 E CB -0.264 29.432 29.700 -0.006 0.000 0.818 22 E HN 0.188 nan 8.360 nan 0.000 0.527 23 T N 2.591 117.155 114.554 0.017 0.000 3.133 23 T HA 0.181 4.528 4.350 -0.004 0.000 0.368 23 T C -2.575 172.161 174.700 0.059 0.000 1.190 23 T CA -1.346 60.768 62.100 0.023 0.000 1.282 23 T CB 1.436 70.309 68.868 0.008 0.000 1.042 23 T HN -0.031 nan 8.240 nan 0.000 0.536 24 P HA 0.155 nan 4.420 nan 0.000 0.274 24 P C 1.118 178.375 177.300 -0.072 0.000 1.260 24 P CA -0.475 62.592 63.100 -0.054 0.000 0.793 24 P CB 1.150 32.678 31.700 -0.286 0.000 1.048 25 K N 0.475 120.801 120.400 -0.124 0.000 2.089 25 K HA -0.236 4.081 4.320 -0.004 0.000 0.210 25 K C 2.033 178.473 176.600 -0.266 0.000 1.048 25 K CA 2.079 58.240 56.287 -0.209 0.000 0.926 25 K CB -0.316 32.083 32.500 -0.170 0.000 0.714 25 K HN 0.521 nan 8.250 nan 0.000 0.448 26 Q N -0.799 118.794 119.800 -0.346 0.000 2.297 26 Q HA -0.178 4.160 4.340 -0.004 0.000 0.208 26 Q C 1.241 176.887 176.000 -0.591 0.000 0.981 26 Q CA 1.482 56.978 55.803 -0.512 0.000 0.876 26 Q CB -0.258 28.048 28.738 -0.720 0.000 0.921 26 Q HN 0.341 nan 8.270 nan 0.000 0.446 27 F N 0.904 120.755 119.950 -0.164 0.000 2.727 27 F HA 0.324 4.849 4.527 -0.005 0.000 0.302 27 F C 0.748 176.478 175.800 -0.117 0.000 1.097 27 F CA -0.433 57.490 58.000 -0.128 0.000 1.330 27 F CB 0.342 39.268 39.000 -0.123 0.000 1.084 27 F HN -0.106 nan 8.300 nan 0.000 0.578 28 L N 1.904 123.107 121.223 -0.034 0.000 2.455 28 L HA 0.064 4.401 4.340 -0.004 0.000 0.272 28 L C 0.633 177.460 176.870 -0.071 0.000 1.174 28 L CA 0.134 54.918 54.840 -0.093 0.000 0.869 28 L CB 0.466 42.363 42.059 -0.269 0.000 1.130 28 L HN 0.049 nan 8.230 nan 0.000 0.474 29 K N 5.506 125.887 120.400 -0.033 0.000 2.758 29 K HA 0.168 4.486 4.320 -0.004 0.000 0.250 29 K C 0.964 177.532 176.600 -0.054 0.000 1.268 29 K CA -0.158 56.134 56.287 0.009 0.000 1.228 29 K CB 0.202 32.720 32.500 0.031 0.000 1.715 29 K HN 0.622 nan 8.250 nan 0.000 0.334 30 L N 0.286 121.380 121.223 -0.214 0.000 2.265 30 L HA -0.051 4.287 4.340 -0.004 0.000 0.215 30 L C 0.034 176.444 176.870 -0.766 0.000 1.117 30 L CA 1.156 55.654 54.840 -0.570 0.000 0.782 30 L CB -0.171 41.307 42.059 -0.968 0.000 0.914 30 L HN 0.268 nan 8.230 nan 0.000 0.441 31 F N -1.267 118.768 119.950 0.142 0.000 2.573 31 F HA 0.521 5.046 4.527 -0.004 0.000 0.316 31 F C 0.946 176.928 175.800 0.303 0.000 1.148 31 F CA -0.910 57.170 58.000 0.133 0.000 0.940 31 F CB 1.425 40.404 39.000 -0.034 0.000 1.214 31 F HN -0.076 nan 8.300 nan 0.000 0.448 32 G N 2.652 111.690 108.800 0.397 0.000 2.225 32 G HA2 -0.419 3.538 3.960 -0.004 0.000 0.267 32 G HA3 -0.419 3.538 3.960 -0.004 0.000 0.267 32 G C 0.522 175.631 174.900 0.348 0.000 1.024 32 G CA 0.574 45.931 45.100 0.428 0.000 0.784 32 G HN 1.185 nan 8.290 nan 0.000 0.507 33 N N -1.633 117.200 118.700 0.223 0.000 2.735 33 N HA -0.191 4.547 4.740 -0.004 0.000 0.248 33 N C 0.043 175.573 175.510 0.032 0.000 1.083 33 N CA 2.152 55.266 53.050 0.107 0.000 0.703 33 N CB -0.611 37.920 38.487 0.073 0.000 1.005 33 N HN 0.930 nan 8.380 nan 0.000 0.550 34 K N -0.612 119.817 120.400 0.047 0.000 2.508 34 K HA 0.420 4.737 4.320 -0.004 0.000 0.260 34 K C -0.225 176.331 176.600 -0.073 0.000 0.949 34 K CA -0.524 55.633 56.287 -0.215 0.000 0.834 34 K CB 1.613 33.586 32.500 -0.879 0.000 1.365 34 K HN 0.218 nan 8.250 nan 0.000 0.437 35 S N 0.916 116.553 115.700 -0.104 0.000 2.600 35 S HA 0.167 4.634 4.470 -0.004 0.000 0.265 35 S C 1.432 176.082 174.600 0.084 0.000 1.325 35 S CA -0.579 57.619 58.200 -0.004 0.000 1.002 35 S CB 0.371 63.560 63.200 -0.018 0.000 0.921 35 S HN 0.593 nan 8.310 nan 0.000 0.554 36 L N 0.489 121.760 121.223 0.080 0.000 2.046 36 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 36 L C 2.797 179.701 176.870 0.057 0.000 1.077 36 L CA 1.690 56.606 54.840 0.127 0.000 0.747 36 L CB -0.481 41.569 42.059 -0.014 0.000 0.896 36 L HN 0.770 nan 8.230 nan 0.000 0.432 37 M N -0.467 119.082 119.600 -0.086 0.000 2.175 37 M HA -0.215 4.262 4.480 -0.004 0.000 0.264 37 M C 2.452 178.742 176.300 -0.016 0.000 1.063 37 M CA 1.459 56.694 55.300 -0.108 0.000 1.119 37 M CB 0.010 32.445 32.600 -0.274 0.000 1.377 37 M HN 0.056 nan 8.290 nan 0.000 0.415 38 R N -0.084 120.386 120.500 -0.050 0.000 2.080 38 R HA -0.184 4.153 4.340 -0.004 0.000 0.236 38 R C 1.596 177.896 176.300 -0.001 0.000 1.137 38 R CA 2.503 58.573 56.100 -0.049 0.000 0.943 38 R CB -1.184 28.999 30.300 -0.195 0.000 0.846 38 R HN 0.562 nan 8.270 nan 0.000 0.431 39 W N 0.190 121.504 121.300 0.023 0.000 2.304 39 W HA -0.232 4.425 4.660 -0.004 0.000 0.315 39 W C 2.331 178.820 176.519 -0.050 0.000 1.233 39 W CA 1.810 59.147 57.345 -0.014 0.000 1.261 39 W CB -0.698 28.742 29.460 -0.034 0.000 1.150 39 W HN 0.155 nan 8.180 nan 0.000 0.494 40 T N 0.161 114.821 114.554 0.176 0.000 2.708 40 T HA -0.266 4.081 4.350 -0.004 0.000 0.266 40 T C 1.397 176.143 174.700 0.078 0.000 1.037 40 T CA 1.487 63.608 62.100 0.036 0.000 1.146 40 T CB -0.755 68.108 68.868 -0.007 0.000 0.865 40 T HN 0.078 nan 8.240 nan 0.000 0.435 41 F N 1.982 121.917 119.950 -0.024 0.000 2.134 41 F HA -0.061 4.464 4.527 -0.004 0.000 0.299 41 F C 2.223 178.036 175.800 0.022 0.000 1.097 41 F CA 1.256 59.251 58.000 -0.008 0.000 1.264 41 F CB -0.317 38.668 39.000 -0.025 0.000 1.001 41 F HN 0.188 nan 8.300 nan 0.000 0.479 42 E N -0.305 119.881 120.200 -0.023 0.000 2.152 42 E HA -0.215 4.133 4.350 -0.004 0.000 0.192 42 E C 2.263 178.855 176.600 -0.014 0.000 0.983 42 E CA 0.856 57.207 56.400 -0.082 0.000 0.818 42 E CB -0.181 29.531 29.700 0.019 0.000 0.758 42 E HN 0.371 nan 8.360 nan 0.000 0.467 43 R N 0.789 121.303 120.500 0.023 0.000 2.080 43 R HA -0.170 4.168 4.340 -0.004 0.000 0.236 43 R C 2.145 178.568 176.300 0.204 0.000 1.137 43 R CA 1.591 57.700 56.100 0.016 0.000 0.943 43 R CB -0.486 29.660 30.300 -0.256 0.000 0.846 43 R HN -0.002 nan 8.270 nan 0.000 0.431 44 V N 1.325 121.310 119.914 0.118 0.000 2.295 44 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 44 V C 2.292 178.495 176.094 0.182 0.000 1.049 44 V CA 1.744 64.233 62.300 0.315 0.000 1.024 44 V CB -0.379 31.536 31.823 0.153 0.000 0.648 44 V HN 0.396 nan 8.190 nan 0.000 0.447 45 L N -0.103 121.045 121.223 -0.126 0.000 2.549 45 L HA -0.165 4.172 4.340 -0.004 0.000 0.230 45 L C 2.386 179.170 176.870 -0.143 0.000 1.162 45 L CA 0.870 55.579 54.840 -0.219 0.000 0.834 45 L CB -0.517 41.298 42.059 -0.407 0.000 0.947 45 L HN 0.406 nan 8.230 nan 0.000 0.452 46 E N 0.476 120.641 120.200 -0.059 0.000 2.153 46 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 46 E C 1.525 177.909 176.600 -0.359 0.000 0.988 46 E CA 1.069 57.392 56.400 -0.129 0.000 0.811 46 E CB 0.275 29.985 29.700 0.015 0.000 0.746 46 E HN 0.358 nan 8.360 nan 0.000 0.466 47 E N -1.305 118.540 120.200 -0.590 0.000 2.641 47 E HA 0.202 4.550 4.350 -0.004 0.000 0.224 47 E C -0.244 176.072 176.600 -0.473 0.000 0.951 47 E CA 0.027 55.968 56.400 -0.765 0.000 1.102 47 E CB 0.883 29.599 29.700 -1.641 0.000 1.091 47 E HN 0.230 nan 8.360 nan 0.000 0.507 48 M N 1.008 120.445 119.600 -0.271 0.000 2.393 48 M HA 0.315 4.793 4.480 -0.004 0.000 0.299 48 M C -1.008 175.232 176.300 -0.100 0.000 1.103 48 M CA -0.887 54.333 55.300 -0.134 0.000 0.910 48 M CB 2.359 34.949 32.600 -0.018 0.000 1.659 48 M HN -0.293 nan 8.290 nan 0.000 0.445 49 D N 4.032 124.392 120.400 -0.066 0.000 2.382 49 D HA 0.153 4.791 4.640 -0.004 0.000 0.245 49 D C -1.421 174.879 176.300 -0.001 0.000 1.120 49 D CA -1.275 52.702 54.000 -0.038 0.000 0.890 49 D CB 0.990 41.776 40.800 -0.023 0.000 1.201 49 D HN 0.306 nan 8.370 nan 0.000 0.433 50 P HA -0.163 nan 4.420 nan 0.000 0.222 50 P C 1.190 178.558 177.300 0.114 0.000 1.147 50 P CA 0.782 63.950 63.100 0.113 0.000 0.790 50 P CB 0.318 32.133 31.700 0.193 0.000 0.780 51 K N 0.591 121.033 120.400 0.070 0.000 2.173 51 K HA -0.180 4.138 4.320 -0.004 0.000 0.207 51 K C 0.573 177.212 176.600 0.065 0.000 1.046 51 K CA 1.545 57.868 56.287 0.060 0.000 0.929 51 K CB -0.325 32.198 32.500 0.039 0.000 0.720 51 K HN 0.123 nan 8.250 nan 0.000 0.453 52 D N 0.752 121.192 120.400 0.067 0.000 2.368 52 D HA 0.060 4.697 4.640 -0.004 0.000 0.218 52 D C -0.334 176.022 176.300 0.094 0.000 1.112 52 D CA 0.047 54.089 54.000 0.070 0.000 0.834 52 D CB 0.721 41.554 40.800 0.055 0.000 0.953 52 D HN -0.058 nan 8.370 nan 0.000 0.505 53 V N 1.484 121.472 119.914 0.123 0.000 2.547 53 V HA 0.441 4.559 4.120 -0.004 0.000 0.299 53 V C 0.243 176.418 176.094 0.134 0.000 1.040 53 V CA -0.671 61.723 62.300 0.156 0.000 0.913 53 V CB 2.479 34.458 31.823 0.260 0.000 0.992 53 V HN -0.081 nan 8.190 nan 0.000 0.449 54 I N 3.706 124.344 120.570 0.114 0.000 2.466 54 I HA 0.445 4.613 4.170 -0.004 0.000 0.289 54 I C -0.807 175.359 176.117 0.082 0.000 1.026 54 I CA -0.679 60.676 61.300 0.091 0.000 1.078 54 I CB 2.281 40.334 38.000 0.088 0.000 1.249 54 I HN 0.311 nan 8.210 nan 0.000 0.429 55 V N 7.257 127.207 119.914 0.061 0.000 2.427 55 V HA 0.391 4.509 4.120 -0.004 0.000 0.286 55 V C -0.216 175.921 176.094 0.072 0.000 1.034 55 V CA -0.600 61.730 62.300 0.050 0.000 0.893 55 V CB 1.967 33.794 31.823 0.008 0.000 0.982 55 V HN 0.368 nan 8.190 nan 0.000 0.452 56 V N 4.594 124.562 119.914 0.090 0.000 2.350 56 V HA 0.701 4.819 4.120 -0.004 0.000 0.285 56 V C -0.001 176.177 176.094 0.139 0.000 1.014 56 V CA -0.043 62.327 62.300 0.117 0.000 0.831 56 V CB 1.392 33.301 31.823 0.144 0.000 1.000 56 V HN 0.994 nan 8.190 nan 0.000 0.433 57 T N 2.272 116.918 114.554 0.154 0.000 2.769 57 T HA 0.330 4.678 4.350 -0.004 0.000 0.306 57 T C -0.893 173.946 174.700 0.231 0.000 1.400 57 T CA -0.480 61.764 62.100 0.241 0.000 1.007 57 T CB 1.475 70.504 68.868 0.269 0.000 1.392 57 T HN 0.765 nan 8.240 nan 0.000 0.500 58 H N 1.646 120.836 119.070 0.200 0.000 2.836 58 H HA 0.195 4.749 4.556 -0.004 0.000 0.368 58 H C 1.161 176.445 175.328 -0.073 0.000 1.164 58 H CA 0.871 56.892 56.048 -0.045 0.000 1.425 58 H CB 1.145 30.668 29.762 -0.399 0.000 1.414 58 H HN 0.660 nan 8.280 nan 0.000 0.614 59 K N 1.609 121.866 120.400 -0.239 0.000 2.097 59 K HA -0.134 4.184 4.320 -0.004 0.000 0.205 59 K C 1.131 177.718 176.600 -0.021 0.000 1.050 59 K CA 1.598 57.820 56.287 -0.109 0.000 0.938 59 K CB 0.097 32.483 32.500 -0.189 0.000 0.718 59 K HN 0.558 nan 8.250 nan 0.000 0.442 60 D N -0.359 120.061 120.400 0.033 0.000 2.190 60 D HA -0.190 4.447 4.640 -0.004 0.000 0.200 60 D C 1.237 177.563 176.300 0.042 0.000 0.992 60 D CA 1.272 55.241 54.000 -0.053 0.000 0.854 60 D CB -0.094 40.577 40.800 -0.216 0.000 0.936 60 D HN 0.330 nan 8.370 nan 0.000 0.462 61 Y N -0.330 120.066 120.300 0.160 0.000 2.517 61 Y HA 0.123 4.670 4.550 -0.004 0.000 0.281 61 Y C 2.248 178.236 175.900 0.146 0.000 1.125 61 Y CA -0.456 57.753 58.100 0.181 0.000 1.283 61 Y CB -0.713 37.928 38.460 0.302 0.000 1.042 61 Y HN -0.139 nan 8.280 nan 0.000 0.547 62 V N 0.231 120.267 119.914 0.203 0.000 2.287 62 V HA -0.250 3.867 4.120 -0.004 0.000 0.248 62 V C 2.289 178.425 176.094 0.071 0.000 1.053 62 V CA 2.039 64.408 62.300 0.116 0.000 1.027 62 V CB -0.274 31.571 31.823 0.036 0.000 0.646 62 V HN 0.291 nan 8.190 nan 0.000 0.447 63 E N -0.059 120.161 120.200 0.032 0.000 2.051 63 E HA -0.218 4.130 4.350 -0.004 0.000 0.192 63 E C 2.337 178.928 176.600 -0.015 0.000 0.991 63 E CA 1.155 57.552 56.400 -0.005 0.000 0.799 63 E CB -0.371 29.313 29.700 -0.027 0.000 0.748 63 E HN 0.478 nan 8.360 nan 0.000 0.449 64 R N 0.512 120.990 120.500 -0.038 0.000 2.189 64 R HA -0.051 4.287 4.340 -0.004 0.000 0.218 64 R C 1.999 178.317 176.300 0.030 0.000 1.074 64 R CA 1.221 57.255 56.100 -0.111 0.000 0.991 64 R CB -0.001 30.066 30.300 -0.389 0.000 0.883 64 R HN 0.076 nan 8.270 nan 0.000 0.457 65 T N 0.856 115.504 114.554 0.156 0.000 2.788 65 T HA -0.091 4.256 4.350 -0.004 0.000 0.268 65 T C 1.509 176.217 174.700 0.014 0.000 1.044 65 T CA 1.230 63.432 62.100 0.170 0.000 1.139 65 T CB 0.023 68.986 68.868 0.158 0.000 0.867 65 T HN 0.330 nan 8.240 nan 0.000 0.454 66 K N 1.069 121.468 120.400 -0.002 0.000 2.026 66 K HA -0.054 4.264 4.320 -0.004 0.000 0.208 66 K C 2.398 178.974 176.600 -0.040 0.000 1.048 66 K CA 1.103 57.368 56.287 -0.035 0.000 0.929 66 K CB -0.085 32.400 32.500 -0.025 0.000 0.713 66 K HN 0.268 nan 8.250 nan 0.000 0.439 67 K N 0.657 121.040 120.400 -0.028 0.000 2.148 67 K HA -0.091 4.226 4.320 -0.004 0.000 0.204 67 K C 1.970 178.554 176.600 -0.027 0.000 1.050 67 K CA 0.818 57.087 56.287 -0.030 0.000 0.942 67 K CB 0.121 32.598 32.500 -0.039 0.000 0.724 67 K HN 0.166 nan 8.250 nan 0.000 0.446 68 E N 0.604 120.799 120.200 -0.009 0.000 2.072 68 E HA -0.061 4.286 4.350 -0.004 0.000 0.190 68 E C 0.781 177.331 176.600 -0.084 0.000 0.982 68 E CA 0.872 57.266 56.400 -0.010 0.000 0.803 68 E CB 0.196 29.942 29.700 0.077 0.000 0.755 68 E HN 0.260 nan 8.360 nan 0.000 0.453 69 L N 1.644 122.768 121.223 -0.166 0.000 2.709 69 L HA 0.236 4.574 4.340 -0.004 0.000 0.236 69 L C -1.937 174.827 176.870 -0.176 0.000 1.266 69 L CA -1.379 53.258 54.840 -0.339 0.000 0.987 69 L CB 0.929 42.491 42.059 -0.829 0.000 1.306 69 L HN -0.163 nan 8.230 nan 0.000 0.467 70 P HA -0.174 nan 4.420 nan 0.000 0.218 70 P C 1.008 178.324 177.300 0.026 0.000 1.146 70 P CA 1.273 64.366 63.100 -0.012 0.000 0.813 70 P CB 0.405 32.109 31.700 0.007 0.000 0.778 71 E N -1.055 119.204 120.200 0.097 0.000 2.274 71 E HA -0.053 4.295 4.350 -0.004 0.000 0.194 71 E C 0.642 177.337 176.600 0.158 0.000 0.996 71 E CA 0.188 56.689 56.400 0.167 0.000 0.840 71 E CB -0.590 29.291 29.700 0.300 0.000 0.772 71 E HN 0.139 nan 8.360 nan 0.000 0.491 72 L N 2.078 123.348 121.223 0.078 0.000 2.360 72 L HA 0.211 4.548 4.340 -0.004 0.000 0.276 72 L C -2.396 174.488 176.870 0.023 0.000 1.121 72 L CA -2.279 52.587 54.840 0.044 0.000 0.845 72 L CB 0.308 42.281 42.059 -0.143 0.000 1.143 72 L HN -0.165 nan 8.230 nan 0.000 0.452 73 P HA 0.101 nan 4.420 nan 0.000 0.268 73 P C -0.199 177.109 177.300 0.015 0.000 1.204 73 P CA -0.094 63.023 63.100 0.028 0.000 0.768 73 P CB 0.567 32.289 31.700 0.037 0.000 0.842 74 D N 1.720 122.124 120.400 0.006 0.000 2.182 74 D HA -0.165 4.472 4.640 -0.004 0.000 0.201 74 D C 1.432 177.737 176.300 0.008 0.000 0.986 74 D CA 1.373 55.373 54.000 -0.000 0.000 0.847 74 D CB -0.154 40.644 40.800 -0.005 0.000 0.942 74 D HN 0.569 nan 8.370 nan 0.000 0.467 75 E N 0.283 120.492 120.200 0.015 0.000 2.077 75 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 75 E C 1.470 178.088 176.600 0.030 0.000 0.989 75 E CA 0.766 57.179 56.400 0.022 0.000 0.800 75 E CB -0.112 29.603 29.700 0.024 0.000 0.746 75 E HN 0.224 nan 8.360 nan 0.000 0.452 76 N N 0.494 119.214 118.700 0.034 0.000 2.520 76 N HA -0.013 4.725 4.740 -0.004 0.000 0.185 76 N C 0.346 175.880 175.510 0.040 0.000 1.068 76 N CA 0.605 53.681 53.050 0.044 0.000 0.911 76 N CB -0.013 38.508 38.487 0.056 0.000 0.961 76 N HN 0.175 nan 8.380 nan 0.000 0.446 77 I N 1.203 121.789 120.570 0.027 0.000 2.474 77 I HA 0.153 4.321 4.170 -0.004 0.000 0.287 77 I C 0.127 176.269 176.117 0.041 0.000 1.048 77 I CA -0.092 61.226 61.300 0.029 0.000 1.383 77 I CB 0.995 39.005 38.000 0.017 0.000 1.412 77 I HN -0.199 nan 8.210 nan 0.000 0.531 78 I N 5.505 126.108 120.570 0.055 0.000 2.448 78 I HA 0.330 4.497 4.170 -0.004 0.000 0.281 78 I C 0.195 176.347 176.117 0.058 0.000 1.027 78 I CA -0.522 60.814 61.300 0.060 0.000 1.111 78 I CB 1.683 39.727 38.000 0.073 0.000 1.236 78 I HN 0.619 nan 8.210 nan 0.000 0.452 79 A N 6.167 129.019 122.820 0.053 0.000 2.450 79 A HA 0.353 4.670 4.320 -0.004 0.000 0.255 79 A C -0.011 177.576 177.584 0.004 0.000 1.096 79 A CA -0.064 51.999 52.037 0.045 0.000 0.778 79 A CB 0.280 19.314 19.000 0.057 0.000 1.031 79 A HN 0.730 nan 8.150 nan 0.000 0.494 80 E N 3.199 123.341 120.200 -0.098 0.000 2.166 80 E HA 0.280 4.628 4.350 -0.004 0.000 0.275 80 E C -1.700 174.661 176.600 -0.398 0.000 0.941 80 E CA -1.892 54.338 56.400 -0.283 0.000 0.784 80 E CB 1.656 31.277 29.700 -0.132 0.000 1.115 80 E HN 0.501 nan 8.360 nan 0.000 0.399 81 P HA -0.039 nan 4.420 nan 0.000 0.229 81 P C -0.097 177.088 177.300 -0.193 0.000 1.160 81 P CA 0.769 63.599 63.100 -0.450 0.000 0.777 81 P CB 0.402 31.739 31.700 -0.605 0.000 0.814 82 M N -1.709 117.850 119.600 -0.067 0.000 2.755 82 M HA 0.274 4.751 4.480 -0.004 0.000 0.276 82 M C -1.795 174.705 176.300 0.333 0.000 1.129 82 M CA -0.722 54.703 55.300 0.208 0.000 0.832 82 M CB 1.555 34.279 32.600 0.207 0.000 1.700 82 M HN -0.432 nan 8.290 nan 0.000 0.518 83 K N 2.997 123.582 120.400 0.309 0.000 2.278 83 K HA 0.262 4.580 4.320 -0.004 0.000 0.289 83 K C -0.354 176.377 176.600 0.218 0.000 1.080 83 K CA -0.105 56.347 56.287 0.274 0.000 0.934 83 K CB 0.347 32.972 32.500 0.209 0.000 1.093 83 K HN 0.337 nan 8.250 nan 0.000 0.459 84 K N 2.646 123.183 120.400 0.229 0.000 2.618 84 K HA 0.100 4.417 4.320 -0.004 0.000 0.207 84 K C -0.006 176.644 176.600 0.085 0.000 1.058 84 K CA -0.346 55.990 56.287 0.082 0.000 1.086 84 K CB -0.269 32.153 32.500 -0.131 0.000 0.827 84 K HN 0.667 nan 8.250 nan 0.000 0.481 85 N N 0.492 119.279 118.700 0.144 0.000 6.681 85 N HA -0.221 4.517 4.740 -0.004 0.000 0.407 85 N C 0.947 176.556 175.510 0.165 0.000 0.934 85 N CA 1.786 54.925 53.050 0.148 0.000 1.206 85 N CB -0.692 37.872 38.487 0.129 0.000 0.835 85 N HN 0.265 nan 8.380 nan 0.000 0.310 86 T N -2.344 112.312 114.554 0.170 0.000 2.942 86 T HA 0.259 4.606 4.350 -0.004 0.000 0.265 86 T C 1.888 176.713 174.700 0.208 0.000 1.062 86 T CA 1.993 64.211 62.100 0.196 0.000 1.139 86 T CB -0.478 68.517 68.868 0.211 0.000 0.883 86 T HN 0.726 nan 8.240 nan 0.000 0.468 87 A N 3.189 126.112 122.820 0.172 0.000 1.865 87 A HA 0.078 4.396 4.320 -0.004 0.000 0.217 87 A C 0.414 178.131 177.584 0.221 0.000 1.191 87 A CA 1.387 53.538 52.037 0.189 0.000 0.623 87 A CB -1.617 17.444 19.000 0.102 0.000 0.826 87 A HN 0.476 nan 8.150 nan 0.000 0.444 88 P HA -0.074 nan 4.420 nan 0.000 0.216 88 P C 1.752 179.234 177.300 0.304 0.000 1.153 88 P CA 1.861 65.027 63.100 0.111 0.000 0.848 88 P CB -0.153 31.440 31.700 -0.178 0.000 0.787 89 A N -0.791 122.210 122.820 0.302 0.000 1.883 89 A HA -0.261 4.056 4.320 -0.004 0.000 0.217 89 A C 2.446 180.218 177.584 0.314 0.000 1.186 89 A CA 1.962 54.185 52.037 0.310 0.000 0.624 89 A CB -1.819 17.337 19.000 0.260 0.000 0.822 89 A HN 0.203 nan 8.150 nan 0.000 0.444 90 C N -2.232 117.270 119.300 0.337 0.000 2.398 90 C HA -0.133 4.324 4.460 -0.004 0.000 0.276 90 C C 2.428 177.704 174.990 0.477 0.000 1.222 90 C CA 1.173 60.420 59.018 0.383 0.000 1.746 90 C CB -1.637 26.341 27.740 0.396 0.000 2.039 90 C HN 0.663 nan 8.230 nan 0.000 0.470 91 F N 2.074 122.256 119.950 0.387 0.000 2.102 91 F HA -0.109 4.416 4.527 -0.004 0.000 0.298 91 F C 2.186 178.136 175.800 0.251 0.000 1.105 91 F CA 2.170 60.375 58.000 0.341 0.000 1.239 91 F CB -0.385 38.721 39.000 0.177 0.000 0.991 91 F HN 0.304 nan 8.300 nan 0.000 0.474 92 I N -1.962 118.852 120.570 0.407 0.000 2.394 92 I HA 0.022 4.189 4.170 -0.004 0.000 0.251 92 I C 2.371 178.590 176.117 0.171 0.000 1.136 92 I CA 1.555 63.019 61.300 0.273 0.000 1.425 92 I CB -1.587 36.587 38.000 0.291 0.000 1.079 92 I HN 0.129 nan 8.210 nan 0.000 0.425 93 G N 1.345 110.261 108.800 0.193 0.000 2.408 93 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.217 93 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.217 93 G C 1.550 176.533 174.900 0.139 0.000 1.150 93 G CA 1.349 46.543 45.100 0.156 0.000 0.776 93 G HN 0.448 nan 8.290 nan 0.000 0.542 94 T N 0.772 115.421 114.554 0.159 0.000 2.867 94 T HA -0.023 4.325 4.350 -0.004 0.000 0.268 94 T C 2.212 176.943 174.700 0.053 0.000 1.057 94 T CA 1.126 63.323 62.100 0.162 0.000 1.136 94 T CB -0.085 68.931 68.868 0.247 0.000 0.874 94 T HN 0.292 nan 8.240 nan 0.000 0.466 95 K N 0.675 121.057 120.400 -0.032 0.000 2.280 95 K HA 0.051 4.369 4.320 -0.004 0.000 0.202 95 K C 1.830 178.442 176.600 0.020 0.000 1.047 95 K CA 0.535 56.796 56.287 -0.044 0.000 0.942 95 K CB -0.147 32.320 32.500 -0.055 0.000 0.739 95 K HN 0.218 nan 8.250 nan 0.000 0.457 96 L N 0.766 122.018 121.223 0.047 0.000 2.201 96 L HA -0.011 4.327 4.340 -0.004 0.000 0.212 96 L C 1.282 178.186 176.870 0.056 0.000 1.105 96 L CA 0.808 55.680 54.840 0.054 0.000 0.775 96 L CB -1.419 40.679 42.059 0.065 0.000 0.913 96 L HN 0.033 nan 8.230 nan 0.000 0.440 97 A N 0.010 122.870 122.820 0.067 0.000 2.386 97 A HA 0.189 4.507 4.320 -0.004 0.000 0.248 97 A C -0.040 177.581 177.584 0.061 0.000 1.082 97 A CA -0.445 51.635 52.037 0.073 0.000 0.789 97 A CB 0.033 19.094 19.000 0.102 0.000 1.025 97 A HN 0.181 nan 8.150 nan 0.000 0.490 98 D N 0.606 121.041 120.400 0.058 0.000 2.339 98 D HA 0.208 4.845 4.640 -0.004 0.000 0.245 98 D C 0.600 176.937 176.300 0.062 0.000 1.115 98 D CA -0.223 53.808 54.000 0.052 0.000 0.917 98 D CB 0.592 41.418 40.800 0.044 0.000 1.192 98 D HN 0.494 nan 8.370 nan 0.000 0.428 99 D N 0.164 120.597 120.400 0.055 0.000 2.157 99 D HA -0.161 4.476 4.640 -0.004 0.000 0.191 99 D C 0.504 176.848 176.300 0.074 0.000 1.004 99 D CA 1.295 55.331 54.000 0.060 0.000 0.854 99 D CB 0.074 40.903 40.800 0.048 0.000 0.936 99 D HN 0.347 nan 8.370 nan 0.000 0.446 100 D N 0.055 120.493 120.400 0.063 0.000 2.388 100 D HA 0.043 4.681 4.640 -0.004 0.000 0.221 100 D C -0.067 176.272 176.300 0.066 0.000 1.133 100 D CA -0.043 53.995 54.000 0.064 0.000 0.831 100 D CB -0.028 40.800 40.800 0.046 0.000 0.962 100 D HN 0.313 nan 8.370 nan 0.000 0.502 101 E N 1.683 121.928 120.200 0.075 0.000 2.227 101 E HA 0.238 4.585 4.350 -0.004 0.000 0.282 101 E C -2.481 174.174 176.600 0.093 0.000 1.015 101 E CA -2.310 54.133 56.400 0.071 0.000 0.823 101 E CB 1.378 31.118 29.700 0.067 0.000 1.081 101 E HN -0.177 nan 8.360 nan 0.000 0.396 102 P HA 0.001 nan 4.420 nan 0.000 0.268 102 P C -1.213 176.115 177.300 0.047 0.000 1.204 102 P CA -0.093 63.044 63.100 0.063 0.000 0.768 102 P CB 0.753 32.470 31.700 0.028 0.000 0.842 103 V N 4.919 124.836 119.914 0.005 0.000 2.376 103 V HA 0.245 4.362 4.120 -0.004 0.000 0.287 103 V C -0.100 175.826 176.094 -0.281 0.000 1.015 103 V CA -0.663 61.587 62.300 -0.083 0.000 0.834 103 V CB 1.447 33.272 31.823 0.003 0.000 1.001 103 V HN 0.351 nan 8.190 nan 0.000 0.428 104 L N 7.168 128.297 121.223 -0.157 0.000 2.257 104 L HA 0.589 4.926 4.340 -0.004 0.000 0.290 104 L C -0.285 176.484 176.870 -0.169 0.000 1.044 104 L CA 0.285 55.026 54.840 -0.166 0.000 0.810 104 L CB 1.379 43.392 42.059 -0.076 0.000 1.193 104 L HN 0.461 nan 8.230 nan 0.000 0.425 105 V N 6.860 126.633 119.914 -0.236 0.000 2.394 105 V HA 0.470 4.587 4.120 -0.004 0.000 0.282 105 V C -0.051 176.005 176.094 -0.064 0.000 1.031 105 V CA -0.523 61.702 62.300 -0.125 0.000 0.881 105 V CB 1.277 33.024 31.823 -0.126 0.000 0.982 105 V HN 0.573 nan 8.190 nan 0.000 0.451 106 L N 6.558 127.755 121.223 -0.043 0.000 2.439 106 L HA 0.488 4.826 4.340 -0.004 0.000 0.270 106 L C -2.715 174.095 176.870 -0.100 0.000 0.972 106 L CA -1.866 52.922 54.840 -0.086 0.000 0.836 106 L CB 2.693 44.701 42.059 -0.084 0.000 1.255 106 L HN 0.393 nan 8.230 nan 0.000 0.404 107 P HA 0.019 nan 4.420 nan 0.000 0.266 107 P C 0.179 177.334 177.300 -0.243 0.000 1.195 107 P CA -0.001 62.932 63.100 -0.279 0.000 0.768 107 P CB 0.988 32.267 31.700 -0.701 0.000 0.838 108 A N 2.740 125.458 122.820 -0.171 0.000 2.208 108 A HA -0.041 4.277 4.320 -0.004 0.000 0.209 108 A C 0.890 178.392 177.584 -0.136 0.000 1.161 108 A CA 0.906 52.857 52.037 -0.144 0.000 0.782 108 A CB -0.617 18.284 19.000 -0.165 0.000 0.816 108 A HN 0.610 nan 8.150 nan 0.000 0.477 109 D N -1.511 118.809 120.400 -0.133 0.000 2.650 109 D HA 0.119 4.757 4.640 -0.004 0.000 0.265 109 D C -0.063 176.318 176.300 0.135 0.000 1.339 109 D CA -0.243 53.730 54.000 -0.045 0.000 0.816 109 D CB -0.732 40.037 40.800 -0.051 0.000 1.091 109 D HN 0.576 nan 8.370 nan 0.000 0.483 110 H N 0.090 119.117 119.070 -0.073 0.000 2.693 110 H HA 0.583 5.137 4.556 -0.004 0.000 0.348 110 H C -0.456 174.774 175.328 -0.163 0.000 1.222 110 H CA -1.135 54.836 56.048 -0.129 0.000 1.270 110 H CB 2.357 32.124 29.762 0.008 0.000 1.798 110 H HN -0.163 nan 8.280 nan 0.000 0.592 111 R N 1.559 121.961 120.500 -0.164 0.000 2.476 111 R HA 0.400 4.738 4.340 -0.004 0.000 0.305 111 R C -1.754 174.411 176.300 -0.225 0.000 0.965 111 R CA -0.447 55.511 56.100 -0.236 0.000 0.867 111 R CB 0.685 30.771 30.300 -0.356 0.000 1.176 111 R HN 0.543 nan 8.270 nan 0.000 0.447 112 I N 7.628 128.063 120.570 -0.224 0.000 2.563 112 I HA 0.275 4.442 4.170 -0.004 0.000 0.276 112 I C -1.570 174.373 176.117 -0.290 0.000 1.074 112 I CA -1.918 59.260 61.300 -0.203 0.000 1.124 112 I CB 2.111 39.930 38.000 -0.301 0.000 1.225 112 I HN 0.531 nan 8.210 nan 0.000 0.482 113 P HA -0.104 nan 4.420 nan 0.000 0.217 113 P C 0.361 177.544 177.300 -0.195 0.000 1.151 113 P CA 1.066 63.999 63.100 -0.279 0.000 0.828 113 P CB 0.306 31.851 31.700 -0.258 0.000 0.788 114 D N 0.118 120.433 120.400 -0.142 0.000 2.453 114 D HA 0.068 4.706 4.640 -0.004 0.000 0.223 114 D C 0.792 177.021 176.300 -0.118 0.000 1.183 114 D CA 0.075 54.022 54.000 -0.090 0.000 0.933 114 D CB 0.286 41.079 40.800 -0.012 0.000 1.038 114 D HN -0.111 nan 8.370 nan 0.000 0.513 115 T N 2.706 117.222 114.554 -0.064 0.000 2.881 115 T HA -0.114 4.234 4.350 -0.004 0.000 0.270 115 T C 1.743 176.562 174.700 0.198 0.000 1.068 115 T CA 0.857 62.975 62.100 0.031 0.000 1.131 115 T CB 0.323 69.238 68.868 0.078 0.000 0.871 115 T HN 0.282 nan 8.240 nan 0.000 0.479 116 K N 1.389 121.867 120.400 0.130 0.000 2.076 116 K HA 0.119 4.436 4.320 -0.004 0.000 0.204 116 K C 2.235 178.913 176.600 0.131 0.000 1.051 116 K CA 0.928 57.310 56.287 0.158 0.000 0.949 116 K CB -0.199 32.358 32.500 0.094 0.000 0.726 116 K HN 0.312 nan 8.250 nan 0.000 0.443 117 K N 0.188 120.636 120.400 0.079 0.000 2.097 117 K HA -0.089 4.229 4.320 -0.004 0.000 0.205 117 K C 2.053 178.683 176.600 0.050 0.000 1.050 117 K CA 0.890 57.247 56.287 0.117 0.000 0.938 117 K CB -0.274 32.345 32.500 0.198 0.000 0.718 117 K HN 0.018 nan 8.250 nan 0.000 0.442 118 F N 0.406 120.092 119.950 -0.440 0.000 2.065 118 F HA -0.256 4.268 4.527 -0.004 0.000 0.298 118 F C 1.634 177.176 175.800 -0.430 0.000 1.112 118 F CA 1.661 59.193 58.000 -0.780 0.000 1.212 118 F CB -0.409 38.018 39.000 -0.955 0.000 0.975 118 F HN 0.054 nan 8.300 nan 0.000 0.476 119 W N 1.041 122.202 121.300 -0.232 0.000 2.402 119 W HA -0.075 4.583 4.660 -0.004 0.000 0.286 119 W C 2.647 179.068 176.519 -0.164 0.000 1.221 119 W CA 1.262 58.457 57.345 -0.249 0.000 1.257 119 W CB -0.414 29.001 29.460 -0.076 0.000 1.120 119 W HN -0.040 nan 8.180 nan 0.000 0.551 120 K N -0.035 120.437 120.400 0.120 0.000 2.063 120 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 120 K C 1.628 178.262 176.600 0.056 0.000 1.048 120 K CA 2.072 58.412 56.287 0.089 0.000 0.928 120 K CB -0.358 32.199 32.500 0.095 0.000 0.713 120 K HN 0.047 nan 8.250 nan 0.000 0.442 121 T N 0.538 115.112 114.554 0.033 0.000 2.851 121 T HA -0.054 4.293 4.350 -0.004 0.000 0.262 121 T C 1.899 176.620 174.700 0.035 0.000 1.043 121 T CA 1.128 63.278 62.100 0.083 0.000 1.140 121 T CB -0.047 68.967 68.868 0.243 0.000 0.872 121 T HN 0.006 nan 8.240 nan 0.000 0.446 122 V N 1.671 121.452 119.914 -0.222 0.000 2.407 122 V HA -0.173 3.945 4.120 -0.004 0.000 0.248 122 V C 2.433 178.523 176.094 -0.008 0.000 1.055 122 V CA 1.523 63.699 62.300 -0.207 0.000 1.049 122 V CB -0.527 30.916 31.823 -0.633 0.000 0.662 122 V HN 0.458 nan 8.190 nan 0.000 0.455 123 K N 0.125 120.552 120.400 0.045 0.000 2.057 123 K HA -0.213 4.105 4.320 -0.004 0.000 0.207 123 K C 2.291 178.898 176.600 0.012 0.000 1.049 123 K CA 1.529 57.850 56.287 0.056 0.000 0.931 123 K CB -0.200 32.341 32.500 0.068 0.000 0.714 123 K HN 0.376 nan 8.250 nan 0.000 0.440 124 K N 0.880 121.291 120.400 0.019 0.000 2.057 124 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 124 K C 2.072 178.647 176.600 -0.042 0.000 1.049 124 K CA 1.324 57.615 56.287 0.006 0.000 0.931 124 K CB -0.092 32.428 32.500 0.034 0.000 0.714 124 K HN 0.119 nan 8.250 nan 0.000 0.440 125 A N 1.147 123.938 122.820 -0.049 0.000 1.969 125 A HA -0.083 4.234 4.320 -0.004 0.000 0.218 125 A C 2.085 179.468 177.584 -0.335 0.000 1.169 125 A CA 1.067 52.968 52.037 -0.226 0.000 0.635 125 A CB -0.476 18.425 19.000 -0.165 0.000 0.810 125 A HN 0.316 nan 8.150 nan 0.000 0.445 126 L N -0.715 120.411 121.223 -0.161 0.000 2.056 126 L HA -0.201 4.136 4.340 -0.004 0.000 0.207 126 L C 2.406 179.187 176.870 -0.149 0.000 1.078 126 L CA 1.870 56.626 54.840 -0.140 0.000 0.749 126 L CB -0.526 41.505 42.059 -0.046 0.000 0.901 126 L HN 0.508 nan 8.230 nan 0.000 0.433 127 D N -0.176 120.156 120.400 -0.113 0.000 2.117 127 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 127 D C 2.122 178.335 176.300 -0.146 0.000 0.987 127 D CA 1.371 55.309 54.000 -0.104 0.000 0.829 127 D CB 0.161 40.924 40.800 -0.062 0.000 0.961 127 D HN 0.276 nan 8.370 nan 0.000 0.460 128 A N 0.042 122.770 122.820 -0.153 0.000 1.873 128 A HA -0.077 4.241 4.320 -0.004 0.000 0.215 128 A C 2.152 179.668 177.584 -0.112 0.000 1.186 128 A CA 1.326 53.335 52.037 -0.046 0.000 0.616 128 A CB -1.082 17.968 19.000 0.082 0.000 0.823 128 A HN 0.380 nan 8.150 nan 0.000 0.442 129 L N 0.091 121.021 121.223 -0.490 0.000 2.010 129 L HA -0.255 4.083 4.340 -0.004 0.000 0.219 129 L C 2.268 179.099 176.870 -0.064 0.000 1.077 129 L CA 2.925 57.578 54.840 -0.312 0.000 0.773 129 L CB -0.724 41.111 42.059 -0.373 0.000 0.892 129 L HN 0.514 nan 8.230 nan 0.000 0.436 130 E N -0.561 119.568 120.200 -0.118 0.000 2.153 130 E HA -0.211 4.136 4.350 -0.004 0.000 0.194 130 E C 2.147 178.659 176.600 -0.146 0.000 0.988 130 E CA 1.440 57.785 56.400 -0.093 0.000 0.811 130 E CB -0.039 29.607 29.700 -0.091 0.000 0.746 130 E HN 0.506 nan 8.360 nan 0.000 0.466 131 K N -1.464 118.759 120.400 -0.295 0.000 2.167 131 K HA -0.051 4.267 4.320 -0.004 0.000 0.203 131 K C 0.796 177.076 176.600 -0.533 0.000 1.052 131 K CA 1.178 57.124 56.287 -0.569 0.000 0.956 131 K CB 0.135 31.986 32.500 -1.081 0.000 0.735 131 K HN 0.224 nan 8.250 nan 0.000 0.451 132 Y N 0.065 120.429 120.300 0.107 0.000 2.499 132 Y HA 0.166 4.714 4.550 -0.004 0.000 0.253 132 Y C -0.216 175.780 175.900 0.160 0.000 1.105 132 Y CA -0.914 57.264 58.100 0.130 0.000 1.240 132 Y CB 0.369 38.929 38.460 0.166 0.000 1.289 132 Y HN -0.080 nan 8.280 nan 0.000 0.534 133 D N 0.131 120.720 120.400 0.315 0.000 3.831 133 D HA -0.103 4.534 4.640 -0.004 0.000 0.276 133 D C 0.899 177.424 176.300 0.375 0.000 2.100 133 D CA 1.954 56.132 54.000 0.296 0.000 1.140 133 D CB -0.903 40.003 40.800 0.177 0.000 0.949 133 D HN 0.631 nan 8.370 nan 0.000 1.144 134 G N -1.311 107.642 108.800 0.254 0.000 2.725 134 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.220 134 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.220 134 G C -0.712 174.348 174.900 0.266 0.000 1.357 134 G CA -0.108 45.089 45.100 0.162 0.000 0.866 134 G HN 0.655 nan 8.290 nan 0.000 0.548 135 L N -0.536 120.777 121.223 0.150 0.000 2.307 135 L HA 0.714 5.051 4.340 -0.004 0.000 0.284 135 L C -0.391 176.558 176.870 0.132 0.000 1.023 135 L CA -0.692 54.353 54.840 0.342 0.000 0.810 135 L CB 1.394 43.659 42.059 0.343 0.000 1.231 135 L HN 0.389 nan 8.230 nan 0.000 0.423 136 F N 0.560 120.646 119.950 0.227 0.000 2.469 136 F HA 0.530 5.054 4.527 -0.004 0.000 0.332 136 F C 0.715 176.532 175.800 0.028 0.000 1.103 136 F CA -0.559 57.455 58.000 0.023 0.000 0.979 136 F CB 2.203 41.111 39.000 -0.153 0.000 1.137 136 F HN 0.417 nan 8.300 nan 0.000 0.463 137 T N -0.927 113.657 114.554 0.050 0.000 2.949 137 T HA 0.716 5.063 4.350 -0.004 0.000 0.287 137 T C -0.970 173.501 174.700 -0.382 0.000 1.034 137 T CA -0.739 61.358 62.100 -0.004 0.000 1.018 137 T CB 1.375 70.352 68.868 0.182 0.000 1.135 137 T HN 0.175 nan 8.240 nan 0.000 0.532 138 F N 0.391 120.256 119.950 -0.142 0.000 2.402 138 F HA 0.607 5.132 4.527 -0.004 0.000 0.355 138 F C 0.885 176.509 175.800 -0.294 0.000 1.123 138 F CA -0.710 57.170 58.000 -0.199 0.000 1.021 138 F CB 1.686 40.553 39.000 -0.221 0.000 1.160 138 F HN 0.956 nan 8.300 nan 0.000 0.451 139 G N 4.779 113.491 108.800 -0.147 0.000 2.322 139 G HA2 0.549 4.506 3.960 -0.004 0.000 0.309 139 G HA3 0.549 4.506 3.960 -0.004 0.000 0.309 139 G C -0.513 174.210 174.900 -0.294 0.000 1.121 139 G CA -0.513 44.452 45.100 -0.225 0.000 0.886 139 G HN 0.413 nan 8.290 nan 0.000 0.447 140 I N 2.527 122.891 120.570 -0.343 0.000 2.428 140 I HA 0.099 4.267 4.170 -0.004 0.000 0.289 140 I C 0.560 176.432 176.117 -0.408 0.000 1.019 140 I CA -0.687 60.402 61.300 -0.352 0.000 1.351 140 I CB 1.528 39.428 38.000 -0.168 0.000 1.412 140 I HN 0.027 nan 8.210 nan 0.000 0.513 141 V N 8.967 128.645 119.914 -0.393 0.000 2.446 141 V HA 0.082 4.199 4.120 -0.004 0.000 0.276 141 V C -1.875 173.824 176.094 -0.658 0.000 1.030 141 V CA -1.071 60.982 62.300 -0.412 0.000 1.033 141 V CB 0.237 31.903 31.823 -0.262 0.000 0.993 141 V HN 0.616 nan 8.190 nan 0.000 0.477 142 P HA 0.130 nan 4.420 nan 0.000 0.268 142 P C 0.737 177.718 177.300 -0.531 0.000 1.204 142 P CA 0.062 62.329 63.100 -1.389 0.000 0.768 142 P CB 0.591 31.801 31.700 -0.817 0.000 0.842 143 T N 0.138 114.522 114.554 -0.282 0.000 3.010 143 T HA 0.202 4.550 4.350 -0.004 0.000 0.257 143 T C 0.502 175.299 174.700 0.162 0.000 1.020 143 T CA -0.277 61.836 62.100 0.022 0.000 0.938 143 T CB 0.028 68.962 68.868 0.110 0.000 1.049 143 T HN 0.555 nan 8.240 nan 0.000 0.522 144 R N -0.011 120.678 120.500 0.316 0.000 2.734 144 R HA 0.532 4.870 4.340 -0.004 0.000 0.271 144 R C -3.241 173.290 176.300 0.385 0.000 1.021 144 R CA -1.959 54.320 56.100 0.298 0.000 0.893 144 R CB 0.116 30.576 30.300 0.267 0.000 1.244 144 R HN -0.209 nan 8.270 nan 0.000 0.464 145 P HA 0.071 nan 4.420 nan 0.000 0.237 145 P C -0.953 176.500 177.300 0.255 0.000 1.788 145 P CA -0.028 63.220 63.100 0.247 0.000 1.061 145 P CB 0.357 32.126 31.700 0.114 0.000 1.967 146 E N 1.494 121.938 120.200 0.406 0.000 2.259 146 E HA 0.105 4.453 4.350 -0.004 0.000 0.281 146 E C 1.246 177.944 176.600 0.163 0.000 1.037 146 E CA -0.099 56.386 56.400 0.141 0.000 0.854 146 E CB 0.606 30.212 29.700 -0.158 0.000 1.051 146 E HN 0.225 nan 8.360 nan 0.000 0.409 147 T N 0.258 114.824 114.554 0.020 0.000 3.067 147 T HA 0.106 4.453 4.350 -0.004 0.000 0.257 147 T C 1.610 176.299 174.700 -0.018 0.000 1.105 147 T CA 0.378 62.514 62.100 0.059 0.000 1.104 147 T CB 0.118 68.992 68.868 0.010 0.000 0.925 147 T HN 0.392 nan 8.240 nan 0.000 0.498 148 G N -0.201 108.456 108.800 -0.238 0.000 2.598 148 G HA2 0.193 4.151 3.960 -0.004 0.000 0.215 148 G HA3 0.193 4.151 3.960 -0.004 0.000 0.215 148 G C -0.161 174.594 174.900 -0.241 0.000 1.131 148 G CA 0.078 44.992 45.100 -0.309 0.000 0.785 148 G HN 0.506 nan 8.290 nan 0.000 0.539 149 Y N -0.507 119.711 120.300 -0.137 0.000 2.528 149 Y HA 0.645 5.193 4.550 -0.003 0.000 0.335 149 Y C 0.842 176.717 175.900 -0.042 0.000 1.093 149 Y CA -1.667 56.320 58.100 -0.189 0.000 1.134 149 Y CB 0.989 39.117 38.460 -0.553 0.000 1.253 149 Y HN 0.032 nan 8.280 nan 0.000 0.478 150 G N 0.017 108.924 108.800 0.178 0.000 2.504 150 G HA2 0.440 4.398 3.960 -0.004 0.000 0.288 150 G HA3 0.440 4.398 3.960 -0.004 0.000 0.288 150 G C -1.834 173.126 174.900 0.099 0.000 1.182 150 G CA -0.227 45.012 45.100 0.232 0.000 0.894 150 G HN 0.448 nan 8.290 nan 0.000 0.521 151 Y N -1.200 119.250 120.300 0.251 0.000 2.562 151 Y HA 0.586 5.134 4.550 -0.005 0.000 0.343 151 Y C 0.323 176.278 175.900 0.092 0.000 1.025 151 Y CA -0.742 57.469 58.100 0.186 0.000 1.082 151 Y CB 2.403 40.908 38.460 0.075 0.000 1.264 151 Y HN 0.273 nan 8.280 nan 0.000 0.478 152 I N 1.538 122.164 120.570 0.094 0.000 2.418 152 I HA 0.286 4.454 4.170 -0.004 0.000 0.287 152 I C -0.593 175.317 176.117 -0.346 0.000 1.008 152 I CA -0.809 60.346 61.300 -0.242 0.000 1.104 152 I CB 1.833 39.626 38.000 -0.345 0.000 1.264 152 I HN 0.555 nan 8.210 nan 0.000 0.438 153 E N 6.310 126.212 120.200 -0.497 0.000 2.229 153 E HA 0.280 4.628 4.350 -0.004 0.000 0.283 153 E C -0.445 175.798 176.600 -0.597 0.000 1.030 153 E CA -0.787 55.131 56.400 -0.803 0.000 0.836 153 E CB 0.972 30.231 29.700 -0.735 0.000 1.068 153 E HN 0.357 nan 8.360 nan 0.000 0.401 154 I N 3.883 124.089 120.570 -0.607 0.000 2.692 154 I HA 0.118 4.285 4.170 -0.004 0.000 0.284 154 I C 1.055 176.975 176.117 -0.328 0.000 1.159 154 I CA 0.516 61.541 61.300 -0.459 0.000 1.423 154 I CB 0.577 38.259 38.000 -0.530 0.000 1.380 154 I HN 0.708 nan 8.210 nan 0.000 0.580 155 G N 4.894 113.576 108.800 -0.197 0.000 3.175 155 G HA2 0.207 4.165 3.960 -0.004 0.000 0.153 155 G HA3 0.207 4.165 3.960 -0.004 0.000 0.153 155 G C -0.332 174.554 174.900 -0.023 0.000 1.216 155 G CA -0.356 44.669 45.100 -0.124 0.000 0.943 155 G HN 0.609 nan 8.290 nan 0.000 0.611 156 E N 0.482 120.648 120.200 -0.057 0.000 2.414 156 E HA 0.076 4.423 4.350 -0.004 0.000 0.263 156 E C -0.451 176.072 176.600 -0.128 0.000 1.000 156 E CA 0.032 56.389 56.400 -0.071 0.000 0.914 156 E CB 0.576 30.219 29.700 -0.096 0.000 0.948 156 E HN 0.356 nan 8.360 nan 0.000 0.444 157 E N 4.433 124.514 120.200 -0.198 0.000 2.167 157 E HA 0.092 4.439 4.350 -0.004 0.000 0.284 157 E C 0.478 176.866 176.600 -0.353 0.000 1.016 157 E CA -0.273 55.854 56.400 -0.456 0.000 0.817 157 E CB 0.728 30.178 29.700 -0.416 0.000 1.080 157 E HN 0.639 nan 8.360 nan 0.000 0.397 158 L N 3.312 124.275 121.223 -0.433 0.000 2.354 158 L HA 0.310 4.648 4.340 -0.004 0.000 0.212 158 L C 0.980 177.715 176.870 -0.226 0.000 1.091 158 L CA 0.287 54.868 54.840 -0.432 0.000 0.828 158 L CB 0.123 41.625 42.059 -0.928 0.000 0.973 158 L HN 0.611 nan 8.230 nan 0.000 0.461 159 E N -0.314 119.754 120.200 -0.221 0.000 2.417 159 E HA 0.059 4.406 4.350 -0.004 0.000 0.280 159 E C -1.335 175.185 176.600 -0.133 0.000 1.112 159 E CA -0.665 55.690 56.400 -0.076 0.000 0.863 159 E CB 1.160 30.910 29.700 0.084 0.000 1.346 159 E HN -0.024 nan 8.360 nan 0.000 0.443 160 E N 0.491 120.658 120.200 -0.055 0.000 2.299 160 E HA 0.261 4.608 4.350 -0.004 0.000 0.272 160 E C 0.393 176.993 176.600 -0.001 0.000 1.043 160 E CA 1.334 57.713 56.400 -0.036 0.000 0.895 160 E CB 0.355 30.052 29.700 -0.004 0.000 1.011 160 E HN 0.804 nan 8.360 nan 0.000 0.432 161 G N 2.934 111.764 108.800 0.049 0.000 2.176 161 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.253 161 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.253 161 G C -0.095 174.883 174.900 0.131 0.000 0.979 161 G CA 0.190 45.355 45.100 0.108 0.000 0.641 161 G HN 0.482 nan 8.290 nan 0.000 0.530 162 V N 2.205 122.143 119.914 0.041 0.000 2.443 162 V HA 0.625 4.742 4.120 -0.004 0.000 0.293 162 V C -0.126 175.859 176.094 -0.182 0.000 1.021 162 V CA -0.910 61.407 62.300 0.028 0.000 0.848 162 V CB 1.553 33.414 31.823 0.063 0.000 0.998 162 V HN 0.382 nan 8.190 nan 0.000 0.424 163 H N 2.326 121.303 119.070 -0.155 0.000 2.865 163 H HA 0.488 5.041 4.556 -0.004 0.000 0.372 163 H C -0.680 174.499 175.328 -0.248 0.000 1.173 163 H CA -1.012 54.915 56.048 -0.201 0.000 1.147 163 H CB 2.745 32.392 29.762 -0.191 0.000 1.805 163 H HN 0.481 nan 8.280 nan 0.000 0.553 164 K N 1.077 121.398 120.400 -0.133 0.000 2.258 164 K HA 0.179 4.496 4.320 -0.004 0.000 0.264 164 K C -0.376 176.121 176.600 -0.171 0.000 1.007 164 K CA -0.366 55.817 56.287 -0.173 0.000 0.941 164 K CB 0.899 33.307 32.500 -0.154 0.000 0.966 164 K HN 0.148 nan 8.250 nan 0.000 0.480 165 V N 3.325 123.114 119.914 -0.208 0.000 2.408 165 V HA 0.035 4.152 4.120 -0.004 0.000 0.267 165 V C 1.026 176.984 176.094 -0.227 0.000 1.047 165 V CA 0.144 62.277 62.300 -0.279 0.000 0.937 165 V CB 0.672 32.274 31.823 -0.369 0.000 0.999 165 V HN 0.985 nan 8.190 nan 0.000 0.472 166 A N 4.330 127.004 122.820 -0.243 0.000 1.929 166 A HA 0.026 4.343 4.320 -0.004 0.000 0.216 166 A C 0.903 178.396 177.584 -0.153 0.000 1.176 166 A CA 1.098 53.026 52.037 -0.181 0.000 0.628 166 A CB 0.061 18.943 19.000 -0.197 0.000 0.816 166 A HN 0.785 nan 8.150 nan 0.000 0.444 167 Q N -2.830 116.831 119.800 -0.230 0.000 2.721 167 Q HA 0.492 4.830 4.340 -0.004 0.000 0.282 167 Q C -2.089 173.760 176.000 -0.252 0.000 0.932 167 Q CA -0.691 55.036 55.803 -0.125 0.000 0.816 167 Q CB 0.828 29.546 28.738 -0.034 0.000 1.506 167 Q HN 0.248 nan 8.270 nan 0.000 0.399 168 F N 1.282 121.249 119.950 0.028 0.000 2.422 168 F HA 0.625 5.150 4.527 -0.004 0.000 0.333 168 F C 0.210 176.075 175.800 0.108 0.000 1.095 168 F CA -0.404 57.633 58.000 0.061 0.000 1.038 168 F CB 1.489 40.523 39.000 0.057 0.000 1.156 168 F HN 0.221 nan 8.300 nan 0.000 0.483 169 R N 2.332 123.028 120.500 0.328 0.000 2.628 169 R HA 0.344 4.681 4.340 -0.004 0.000 0.288 169 R C -0.651 175.862 176.300 0.354 0.000 0.980 169 R CA -0.914 55.368 56.100 0.304 0.000 0.891 169 R CB 2.591 33.045 30.300 0.256 0.000 1.188 169 R HN 0.688 nan 8.270 nan 0.000 0.450 170 E N 2.088 122.470 120.200 0.304 0.000 2.385 170 E HA 0.170 4.517 4.350 -0.004 0.000 0.254 170 E C -0.370 176.434 176.600 0.340 0.000 1.228 170 E CA -0.775 55.800 56.400 0.290 0.000 0.956 170 E CB 0.828 30.660 29.700 0.221 0.000 1.116 170 E HN 0.178 nan 8.360 nan 0.000 0.507 171 K N 0.339 120.916 120.400 0.295 0.000 2.476 171 K HA -0.022 4.296 4.320 -0.004 0.000 0.273 171 K C -1.824 174.908 176.600 0.221 0.000 1.056 171 K CA -0.065 56.390 56.287 0.281 0.000 1.150 171 K CB -0.657 31.946 32.500 0.171 0.000 0.838 171 K HN 0.398 nan 8.250 nan 0.000 0.486 172 P HA 0.251 nan 4.420 nan 0.000 0.287 172 P C -0.801 176.488 177.300 -0.018 0.000 1.292 172 P CA -0.186 62.949 63.100 0.058 0.000 0.879 172 P CB 0.810 32.471 31.700 -0.065 0.000 1.214 173 D N -0.208 120.137 120.400 -0.091 0.000 2.382 173 D HA 0.202 4.839 4.640 -0.004 0.000 0.240 173 D C 1.288 177.515 176.300 -0.122 0.000 1.146 173 D CA 0.122 54.068 54.000 -0.092 0.000 0.897 173 D CB 0.411 41.151 40.800 -0.101 0.000 1.197 173 D HN 0.413 nan 8.370 nan 0.000 0.432 174 L N 0.323 121.499 121.223 -0.078 0.000 2.042 174 L HA -0.084 4.253 4.340 -0.004 0.000 0.210 174 L C 2.315 179.121 176.870 -0.107 0.000 1.076 174 L CA 2.603 57.404 54.840 -0.065 0.000 0.749 174 L CB -0.599 41.438 42.059 -0.035 0.000 0.893 174 L HN 0.780 nan 8.230 nan 0.000 0.432 175 E N -1.127 118.999 120.200 -0.124 0.000 2.051 175 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 175 E C 2.004 178.450 176.600 -0.256 0.000 0.991 175 E CA 2.006 58.317 56.400 -0.148 0.000 0.799 175 E CB -0.302 29.325 29.700 -0.122 0.000 0.748 175 E HN 0.531 nan 8.360 nan 0.000 0.449 176 T N 0.314 114.661 114.554 -0.345 0.000 2.720 176 T HA -0.170 4.177 4.350 -0.004 0.000 0.268 176 T C 1.837 175.965 174.700 -0.954 0.000 1.037 176 T CA 1.369 63.076 62.100 -0.655 0.000 1.144 176 T CB -0.488 67.997 68.868 -0.638 0.000 0.864 176 T HN 0.345 nan 8.240 nan 0.000 0.444 177 A N 1.558 124.047 122.820 -0.551 0.000 1.902 177 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 177 A C 2.232 179.712 177.584 -0.173 0.000 1.181 177 A CA 1.868 53.715 52.037 -0.318 0.000 0.623 177 A CB -0.532 18.442 19.000 -0.042 0.000 0.818 177 A HN 0.476 nan 8.150 nan 0.000 0.443 178 K N -0.224 120.085 120.400 -0.153 0.000 2.147 178 K HA -0.131 4.186 4.320 -0.004 0.000 0.205 178 K C 1.942 178.479 176.600 -0.106 0.000 1.049 178 K CA 1.588 57.827 56.287 -0.080 0.000 0.936 178 K CB -0.131 32.329 32.500 -0.066 0.000 0.722 178 K HN 0.435 nan 8.250 nan 0.000 0.446 179 K N -0.490 119.778 120.400 -0.221 0.000 2.155 179 K HA -0.064 4.254 4.320 -0.004 0.000 0.203 179 K C 1.858 178.387 176.600 -0.119 0.000 1.052 179 K CA 0.937 57.108 56.287 -0.192 0.000 0.948 179 K CB -0.044 32.292 32.500 -0.273 0.000 0.728 179 K HN 0.046 nan 8.250 nan 0.000 0.448 180 F N 0.542 120.291 119.950 -0.335 0.000 2.171 180 F HA -0.169 4.355 4.527 -0.004 0.000 0.300 180 F C 2.165 177.901 175.800 -0.106 0.000 1.090 180 F CA 0.727 58.451 58.000 -0.459 0.000 1.293 180 F CB -0.859 37.691 39.000 -0.749 0.000 1.013 180 F HN -0.222 nan 8.300 nan 0.000 0.486 181 V N -0.353 119.637 119.914 0.127 0.000 2.302 181 V HA -0.184 3.934 4.120 -0.004 0.000 0.243 181 V C 2.408 178.537 176.094 0.058 0.000 1.036 181 V CA 1.775 64.131 62.300 0.093 0.000 1.020 181 V CB -0.658 31.215 31.823 0.084 0.000 0.657 181 V HN 0.238 nan 8.190 nan 0.000 0.453 182 E N 1.397 121.621 120.200 0.041 0.000 2.160 182 E HA -0.244 4.103 4.350 -0.004 0.000 0.195 182 E C 2.346 178.972 176.600 0.044 0.000 0.991 182 E CA 1.926 58.343 56.400 0.028 0.000 0.810 182 E CB -0.085 29.620 29.700 0.009 0.000 0.742 182 E HN 0.741 nan 8.360 nan 0.000 0.466 183 S N -0.775 114.975 115.700 0.083 0.000 2.368 183 S HA -0.012 4.455 4.470 -0.004 0.000 0.224 183 S C 1.817 176.470 174.600 0.088 0.000 1.029 183 S CA 1.382 59.650 58.200 0.114 0.000 0.988 183 S CB -0.578 62.762 63.200 0.233 0.000 0.838 183 S HN 0.480 nan 8.310 nan 0.000 0.462 184 G N 1.456 110.311 108.800 0.091 0.000 2.143 184 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.248 184 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.248 184 G C 0.659 175.551 174.900 -0.013 0.000 0.991 184 G CA 0.348 45.462 45.100 0.023 0.000 0.689 184 G HN 0.574 nan 8.290 nan 0.000 0.522 185 R N -1.280 119.260 120.500 0.067 0.000 2.472 185 R HA 0.424 4.761 4.340 -0.004 0.000 0.279 185 R C -0.327 175.715 176.300 -0.430 0.000 0.953 185 R CA 0.110 56.117 56.100 -0.155 0.000 1.088 185 R CB 0.455 30.665 30.300 -0.151 0.000 1.197 185 R HN 0.316 nan 8.270 nan 0.000 0.536 186 F N 0.448 120.297 119.950 -0.169 0.000 2.576 186 F HA 0.517 5.042 4.527 -0.004 0.000 0.313 186 F C -0.215 175.502 175.800 -0.139 0.000 1.078 186 F CA -0.921 56.960 58.000 -0.199 0.000 0.921 186 F CB 1.659 40.455 39.000 -0.340 0.000 1.232 186 F HN -0.303 nan 8.300 nan 0.000 0.459 187 L N 0.807 122.044 121.223 0.024 0.000 2.350 187 L HA 0.485 4.822 4.340 -0.004 0.000 0.260 187 L C -1.217 175.609 176.870 -0.074 0.000 1.015 187 L CA -1.035 53.731 54.840 -0.123 0.000 0.821 187 L CB 1.787 43.717 42.059 -0.214 0.000 1.370 187 L HN 0.447 nan 8.230 nan 0.000 0.416 188 W N 1.380 122.525 121.300 -0.257 0.000 2.266 188 W HA 0.121 4.779 4.660 -0.004 0.000 0.317 188 W C 0.553 176.802 176.519 -0.450 0.000 1.310 188 W CA -0.676 56.398 57.345 -0.452 0.000 1.207 188 W CB -0.067 29.132 29.460 -0.435 0.000 1.199 188 W HN 0.396 nan 8.180 nan 0.000 0.544 189 N N 1.864 120.497 118.700 -0.112 0.000 2.416 189 N HA -0.086 4.651 4.740 -0.004 0.000 0.271 189 N C 1.209 176.486 175.510 -0.389 0.000 1.245 189 N CA 0.384 53.360 53.050 -0.124 0.000 0.940 189 N CB 0.710 39.250 38.487 0.089 0.000 1.175 189 N HN 0.330 nan 8.380 nan 0.000 0.483 190 S N 2.347 117.674 115.700 -0.623 0.000 2.515 190 S HA 0.046 4.513 4.470 -0.004 0.000 0.231 190 S C 1.418 175.849 174.600 -0.282 0.000 0.987 190 S CA 0.516 58.077 58.200 -1.065 0.000 0.936 190 S CB -0.361 62.212 63.200 -1.046 0.000 0.766 190 S HN 0.795 nan 8.310 nan 0.000 0.528 191 G N 0.740 109.407 108.800 -0.221 0.000 2.168 191 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.263 191 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.263 191 G C -0.043 174.478 174.900 -0.632 0.000 0.977 191 G CA 0.654 45.641 45.100 -0.188 0.000 0.659 191 G HN 0.552 nan 8.290 nan 0.000 0.533 192 M N -0.682 118.495 119.600 -0.705 0.000 2.423 192 M HA 0.783 5.260 4.480 -0.004 0.000 0.335 192 M C -0.341 175.499 176.300 -0.766 0.000 1.177 192 M CA -0.515 54.442 55.300 -0.572 0.000 1.038 192 M CB 1.276 33.695 32.600 -0.301 0.000 1.641 192 M HN 0.053 nan 8.290 nan 0.000 0.455 193 F N 1.705 121.694 119.950 0.064 0.000 2.643 193 F HA 0.780 5.304 4.527 -0.004 0.000 0.314 193 F C -1.074 174.581 175.800 -0.242 0.000 1.096 193 F CA -1.016 56.934 58.000 -0.084 0.000 0.953 193 F CB 1.579 40.335 39.000 -0.406 0.000 1.345 193 F HN 0.343 nan 8.300 nan 0.000 0.468 194 L N 2.354 123.555 121.223 -0.037 0.000 2.505 194 L HA 0.768 5.105 4.340 -0.004 0.000 0.266 194 L C -2.110 174.782 176.870 0.037 0.000 0.954 194 L CA -0.333 54.421 54.840 -0.144 0.000 0.852 194 L CB 1.576 43.658 42.059 0.039 0.000 1.282 194 L HN 0.700 nan 8.230 nan 0.000 0.403 195 W N 2.422 123.804 121.300 0.137 0.000 3.146 195 W HA 0.613 5.270 4.660 -0.004 0.000 0.319 195 W C -1.608 174.974 176.519 0.104 0.000 1.258 195 W CA -1.283 56.152 57.345 0.149 0.000 1.189 195 W CB 0.603 30.144 29.460 0.136 0.000 1.412 195 W HN 0.459 nan 8.180 nan 0.000 0.567 196 K N 1.645 122.305 120.400 0.433 0.000 2.322 196 K HA 0.457 4.775 4.320 -0.004 0.000 0.283 196 K C 1.219 178.025 176.600 0.344 0.000 1.042 196 K CA 0.432 56.899 56.287 0.301 0.000 0.958 196 K CB 1.478 34.094 32.500 0.194 0.000 0.984 196 K HN 0.641 nan 8.250 nan 0.000 0.473 197 A N 3.730 126.729 122.820 0.297 0.000 1.894 197 A HA -0.322 3.995 4.320 -0.004 0.000 0.220 197 A C 2.104 179.777 177.584 0.148 0.000 1.237 197 A CA 2.429 54.614 52.037 0.246 0.000 0.660 197 A CB -0.530 18.562 19.000 0.154 0.000 0.835 197 A HN 0.852 nan 8.150 nan 0.000 0.461 198 R N -0.104 120.461 120.500 0.108 0.000 2.091 198 R HA -0.160 4.178 4.340 -0.004 0.000 0.238 198 R C 2.104 178.430 176.300 0.043 0.000 1.136 198 R CA 2.196 58.333 56.100 0.061 0.000 0.959 198 R CB -0.541 29.793 30.300 0.057 0.000 0.856 198 R HN 0.709 nan 8.270 nan 0.000 0.437 199 E N -1.090 119.158 120.200 0.079 0.000 2.077 199 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 199 E C 1.571 178.170 176.600 -0.002 0.000 0.989 199 E CA 1.290 57.724 56.400 0.057 0.000 0.800 199 E CB -0.251 29.522 29.700 0.121 0.000 0.746 199 E HN 0.406 nan 8.360 nan 0.000 0.452 200 F N 0.973 120.783 119.950 -0.234 0.000 2.146 200 F HA -0.116 4.408 4.527 -0.004 0.000 0.298 200 F C 1.831 177.458 175.800 -0.288 0.000 1.096 200 F CA 1.298 58.998 58.000 -0.500 0.000 1.275 200 F CB -0.223 38.059 39.000 -1.197 0.000 1.008 200 F HN 0.013 nan 8.300 nan 0.000 0.480 201 I N 0.188 120.620 120.570 -0.230 0.000 2.163 201 I HA -0.309 3.858 4.170 -0.004 0.000 0.243 201 I C 2.405 178.445 176.117 -0.128 0.000 1.085 201 I CA 1.907 63.113 61.300 -0.157 0.000 1.347 201 I CB -0.504 37.453 38.000 -0.071 0.000 1.044 201 I HN 0.130 nan 8.210 nan 0.000 0.408 202 E N 0.888 120.996 120.200 -0.153 0.000 2.110 202 E HA -0.277 4.071 4.350 -0.004 0.000 0.193 202 E C 1.935 178.387 176.600 -0.247 0.000 0.988 202 E CA 1.354 57.631 56.400 -0.204 0.000 0.804 202 E CB -0.010 29.617 29.700 -0.121 0.000 0.745 202 E HN 0.279 nan 8.360 nan 0.000 0.458 203 E N -0.857 119.190 120.200 -0.254 0.000 2.150 203 E HA -0.082 4.265 4.350 -0.004 0.000 0.193 203 E C 1.832 178.249 176.600 -0.304 0.000 0.985 203 E CA 0.829 57.081 56.400 -0.247 0.000 0.814 203 E CB 0.013 29.585 29.700 -0.213 0.000 0.752 203 E HN 0.162 nan 8.360 nan 0.000 0.466 204 V N 0.618 120.284 119.914 -0.414 0.000 2.427 204 V HA -0.200 3.917 4.120 -0.004 0.000 0.248 204 V C 2.314 178.258 176.094 -0.250 0.000 1.051 204 V CA 1.785 63.876 62.300 -0.348 0.000 1.048 204 V CB -0.446 31.170 31.823 -0.345 0.000 0.666 204 V HN 0.249 nan 8.190 nan 0.000 0.456 205 K N -0.167 120.036 120.400 -0.328 0.000 2.160 205 K HA -0.180 4.137 4.320 -0.004 0.000 0.206 205 K C 1.889 178.338 176.600 -0.251 0.000 1.047 205 K CA 1.604 57.633 56.287 -0.430 0.000 0.930 205 K CB -0.055 31.989 32.500 -0.760 0.000 0.720 205 K HN 0.368 nan 8.250 nan 0.000 0.450 206 V N -0.403 119.387 119.914 -0.207 0.000 2.575 206 V HA -0.183 3.934 4.120 -0.004 0.000 0.242 206 V C 2.232 178.258 176.094 -0.113 0.000 1.045 206 V CA 1.100 63.316 62.300 -0.140 0.000 1.065 206 V CB 0.109 31.861 31.823 -0.119 0.000 0.717 206 V HN 0.471 nan 8.190 nan 0.000 0.467 207 C N -0.406 118.818 119.300 -0.127 0.000 2.453 207 C HA 0.019 4.476 4.460 -0.004 0.000 0.277 207 C C 1.302 176.235 174.990 -0.096 0.000 1.262 207 C CA 0.458 59.415 59.018 -0.102 0.000 1.718 207 C CB -0.526 27.147 27.740 -0.112 0.000 2.031 207 C HN 0.504 nan 8.230 nan 0.000 0.480 208 E N -0.755 119.373 120.200 -0.121 0.000 2.923 208 E HA 0.269 4.616 4.350 -0.004 0.000 0.266 208 E C -2.079 174.454 176.600 -0.111 0.000 1.157 208 E CA -1.479 54.855 56.400 -0.111 0.000 0.795 208 E CB 0.744 30.372 29.700 -0.120 0.000 1.454 208 E HN 0.070 nan 8.360 nan 0.000 0.386 209 P HA -0.141 nan 4.420 nan 0.000 0.215 209 P C 1.077 178.343 177.300 -0.056 0.000 1.153 209 P CA 1.055 64.131 63.100 -0.040 0.000 0.853 209 P CB 0.374 32.054 31.700 -0.033 0.000 0.788 210 S N -0.074 115.577 115.700 -0.081 0.000 2.426 210 S HA -0.239 4.229 4.470 -0.004 0.000 0.253 210 S C 1.834 176.336 174.600 -0.164 0.000 1.104 210 S CA 1.661 59.797 58.200 -0.106 0.000 1.158 210 S CB -1.311 61.826 63.200 -0.105 0.000 1.043 210 S HN 0.102 nan 8.310 nan 0.000 0.443 211 I N -0.308 120.134 120.570 -0.214 0.000 2.286 211 I HA -0.099 4.069 4.170 -0.004 0.000 0.245 211 I C 2.248 178.041 176.117 -0.541 0.000 1.104 211 I CA 1.339 62.421 61.300 -0.363 0.000 1.397 211 I CB -1.131 36.637 38.000 -0.387 0.000 1.072 211 I HN 0.337 nan 8.210 nan 0.000 0.417 212 Y N 2.318 122.302 120.300 -0.527 0.000 2.109 212 Y HA -0.228 4.319 4.550 -0.004 0.000 0.285 212 Y C 2.576 178.317 175.900 -0.265 0.000 1.131 212 Y CA 1.856 59.656 58.100 -0.500 0.000 1.121 212 Y CB -0.242 38.076 38.460 -0.238 0.000 0.987 212 Y HN 0.030 nan 8.280 nan 0.000 0.495 213 E N 0.475 120.541 120.200 -0.224 0.000 2.085 213 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 213 E C 1.926 178.374 176.600 -0.254 0.000 0.994 213 E CA 1.662 57.916 56.400 -0.242 0.000 0.801 213 E CB -0.289 29.377 29.700 -0.056 0.000 0.743 213 E HN 0.461 nan 8.360 nan 0.000 0.453 214 N N -0.423 118.145 118.700 -0.219 0.000 2.244 214 N HA -0.076 4.661 4.740 -0.004 0.000 0.183 214 N C 1.344 176.759 175.510 -0.158 0.000 1.016 214 N CA 0.828 53.778 53.050 -0.166 0.000 0.866 214 N CB 0.088 38.487 38.487 -0.146 0.000 0.980 214 N HN 0.214 nan 8.380 nan 0.000 0.430 215 L N 0.485 121.566 121.223 -0.236 0.000 2.616 215 L HA 0.150 4.487 4.340 -0.004 0.000 0.229 215 L C 2.105 178.984 176.870 0.015 0.000 1.110 215 L CA -0.057 54.733 54.840 -0.084 0.000 0.884 215 L CB 0.024 42.037 42.059 -0.076 0.000 1.115 215 L HN 0.045 nan 8.230 nan 0.000 0.481 216 K N 0.920 121.182 120.400 -0.229 0.000 2.030 216 K HA -0.300 4.018 4.320 -0.004 0.000 0.222 216 K C 1.067 177.630 176.600 -0.062 0.000 1.056 216 K CA 2.381 58.492 56.287 -0.293 0.000 0.957 216 K CB 0.014 32.179 32.500 -0.559 0.000 0.727 216 K HN 0.123 nan 8.250 nan 0.000 0.452 217 D N 0.202 120.568 120.400 -0.057 0.000 2.538 217 D HA 0.107 4.744 4.640 -0.004 0.000 0.231 217 D C -1.134 175.171 176.300 0.008 0.000 1.229 217 D CA -0.169 53.824 54.000 -0.012 0.000 0.828 217 D CB 0.630 41.418 40.800 -0.021 0.000 1.035 217 D HN -0.062 nan 8.370 nan 0.000 0.495 218 V N 1.485 121.414 119.914 0.024 0.000 2.488 218 V HA 0.087 4.205 4.120 -0.004 0.000 0.277 218 V C 0.579 176.705 176.094 0.054 0.000 1.046 218 V CA -0.710 61.611 62.300 0.036 0.000 0.986 218 V CB 1.449 33.300 31.823 0.047 0.000 0.989 218 V HN 0.102 nan 8.190 nan 0.000 0.475 219 D N 7.921 128.345 120.400 0.040 0.000 2.371 219 D HA 0.123 4.760 4.640 -0.004 0.000 0.256 219 D C -1.258 175.073 176.300 0.051 0.000 1.193 219 D CA -1.649 52.377 54.000 0.044 0.000 0.881 219 D CB 2.023 42.844 40.800 0.034 0.000 1.143 219 D HN 0.281 nan 8.370 nan 0.000 0.473 220 P HA -0.057 nan 4.420 nan 0.000 0.223 220 P C 1.160 178.493 177.300 0.056 0.000 1.151 220 P CA 0.626 63.769 63.100 0.072 0.000 0.787 220 P CB 0.543 32.298 31.700 0.091 0.000 0.788 221 R N -0.748 119.786 120.500 0.056 0.000 2.127 221 R HA 0.035 4.372 4.340 -0.004 0.000 0.217 221 R C 1.046 177.391 176.300 0.075 0.000 1.074 221 R CA 0.094 56.231 56.100 0.061 0.000 0.991 221 R CB -0.569 29.761 30.300 0.050 0.000 0.895 221 R HN 0.085 nan 8.270 nan 0.000 0.450 222 N N 1.691 120.426 118.700 0.059 0.000 2.399 222 N HA -0.138 4.599 4.740 -0.004 0.000 0.284 222 N C 0.569 176.121 175.510 0.070 0.000 1.283 222 N CA 0.121 53.209 53.050 0.064 0.000 0.972 222 N CB -0.009 38.500 38.487 0.036 0.000 1.328 222 N HN 0.044 nan 8.380 nan 0.000 0.486 223 F N 3.755 123.681 119.950 -0.039 0.000 2.091 223 F HA -0.227 4.298 4.527 -0.004 0.000 0.299 223 F C 1.603 177.366 175.800 -0.062 0.000 1.103 223 F CA 1.758 59.719 58.000 -0.066 0.000 1.228 223 F CB 0.183 39.142 39.000 -0.068 0.000 0.984 223 F HN 0.492 nan 8.300 nan 0.000 0.477 224 E N 0.211 120.403 120.200 -0.014 0.000 2.028 224 E HA -0.223 4.125 4.350 -0.004 0.000 0.191 224 E C 2.060 178.579 176.600 -0.135 0.000 0.988 224 E CA 1.442 57.781 56.400 -0.101 0.000 0.799 224 E CB -0.506 29.214 29.700 0.034 0.000 0.755 224 E HN 0.518 nan 8.360 nan 0.000 0.447 225 E N 0.427 120.588 120.200 -0.065 0.000 2.114 225 E HA -0.231 4.117 4.350 -0.004 0.000 0.199 225 E C 1.723 178.280 176.600 -0.071 0.000 1.008 225 E CA 1.041 57.412 56.400 -0.049 0.000 0.810 225 E CB -0.231 29.460 29.700 -0.015 0.000 0.739 225 E HN 0.187 nan 8.360 nan 0.000 0.456 226 L N 0.611 121.763 121.223 -0.119 0.000 2.376 226 L HA 0.030 4.367 4.340 -0.004 0.000 0.219 226 L C 1.951 178.721 176.870 -0.166 0.000 1.133 226 L CA 1.544 56.315 54.840 -0.115 0.000 0.816 226 L CB -0.412 41.545 42.059 -0.171 0.000 0.933 226 L HN 0.084 nan 8.230 nan 0.000 0.449 227 K N -0.421 119.818 120.400 -0.269 0.000 2.007 227 K HA -0.165 4.152 4.320 -0.004 0.000 0.206 227 K C 2.045 178.603 176.600 -0.070 0.000 1.047 227 K CA 1.249 57.390 56.287 -0.244 0.000 0.937 227 K CB 0.069 32.377 32.500 -0.320 0.000 0.718 227 K HN 0.277 nan 8.250 nan 0.000 0.438 228 K N 0.311 120.675 120.400 -0.061 0.000 2.020 228 K HA -0.171 4.147 4.320 -0.004 0.000 0.212 228 K C 2.211 178.811 176.600 0.000 0.000 1.050 228 K CA 1.516 57.787 56.287 -0.026 0.000 0.929 228 K CB -0.294 32.188 32.500 -0.030 0.000 0.714 228 K HN 0.192 nan 8.250 nan 0.000 0.443 229 A N 0.846 123.674 122.820 0.013 0.000 1.903 229 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 229 A C 2.070 179.684 177.584 0.051 0.000 1.191 229 A CA 1.686 53.738 52.037 0.024 0.000 0.638 229 A CB -0.909 18.122 19.000 0.052 0.000 0.823 229 A HN 0.317 nan 8.150 nan 0.000 0.451 230 Y N -0.346 119.907 120.300 -0.078 0.000 2.163 230 Y HA -0.154 4.393 4.550 -0.004 0.000 0.288 230 Y C 2.466 178.335 175.900 -0.051 0.000 1.136 230 Y CA 1.574 59.637 58.100 -0.062 0.000 1.147 230 Y CB -0.459 37.959 38.460 -0.071 0.000 0.987 230 Y HN 0.571 nan 8.280 nan 0.000 0.509 231 E N 0.186 120.440 120.200 0.090 0.000 2.114 231 E HA -0.265 4.082 4.350 -0.004 0.000 0.199 231 E C 1.764 178.358 176.600 -0.010 0.000 1.008 231 E CA 1.637 58.055 56.400 0.029 0.000 0.810 231 E CB 0.072 29.779 29.700 0.012 0.000 0.739 231 E HN 0.228 nan 8.360 nan 0.000 0.456 232 K N 0.062 120.445 120.400 -0.027 0.000 2.288 232 K HA 0.043 4.360 4.320 -0.004 0.000 0.201 232 K C 0.405 176.950 176.600 -0.090 0.000 1.048 232 K CA 0.224 56.478 56.287 -0.054 0.000 0.956 232 K CB 0.241 32.707 32.500 -0.057 0.000 0.746 232 K HN 0.050 nan 8.250 nan 0.000 0.461 233 V N 4.905 124.738 119.914 -0.134 0.000 2.465 233 V HA 0.132 4.250 4.120 -0.004 0.000 0.279 233 V C -1.965 174.021 176.094 -0.179 0.000 1.045 233 V CA -1.757 60.418 62.300 -0.209 0.000 0.938 233 V CB 1.363 32.959 31.823 -0.379 0.000 0.986 233 V HN 0.097 nan 8.190 nan 0.000 0.467 234 P HA 0.138 nan 4.420 nan 0.000 0.274 234 P C -0.501 176.746 177.300 -0.088 0.000 1.256 234 P CA -0.323 62.719 63.100 -0.096 0.000 0.795 234 P CB 0.793 32.445 31.700 -0.080 0.000 1.038 235 S N 0.543 116.218 115.700 -0.042 0.000 2.457 235 S HA 0.639 5.107 4.470 -0.004 0.000 0.289 235 S C -0.375 174.230 174.600 0.009 0.000 1.163 235 S CA -0.644 57.553 58.200 -0.006 0.000 1.078 235 S CB -0.958 62.256 63.200 0.023 0.000 0.987 235 S HN 0.473 nan 8.310 nan 0.000 0.482 236 I N 3.971 124.565 120.570 0.041 0.000 2.758 236 I HA 0.174 4.342 4.170 -0.004 0.000 0.283 236 I C -0.310 175.883 176.117 0.127 0.000 1.566 236 I CA -0.207 61.139 61.300 0.077 0.000 1.084 236 I CB 1.447 39.463 38.000 0.027 0.000 1.469 236 I HN 0.725 nan 8.210 nan 0.000 0.422 237 S N 5.260 121.086 115.700 0.210 0.000 2.568 237 S HA 0.097 4.565 4.470 -0.004 0.000 0.282 237 S C 1.008 175.687 174.600 0.130 0.000 1.338 237 S CA 0.060 58.367 58.200 0.179 0.000 1.045 237 S CB 1.850 65.153 63.200 0.172 0.000 0.873 237 S HN 0.679 nan 8.310 nan 0.000 0.516 238 V N 2.208 122.180 119.914 0.096 0.000 2.594 238 V HA -0.163 3.955 4.120 -0.004 0.000 0.253 238 V C 1.578 177.640 176.094 -0.055 0.000 1.069 238 V CA 2.516 64.840 62.300 0.039 0.000 1.082 238 V CB -1.261 30.575 31.823 0.022 0.000 0.680 238 V HN 0.994 nan 8.190 nan 0.000 0.469 239 D N -0.795 119.563 120.400 -0.069 0.000 2.106 239 D HA -0.232 4.406 4.640 -0.004 0.000 0.191 239 D C 1.941 178.100 176.300 -0.235 0.000 0.997 239 D CA 2.138 56.011 54.000 -0.212 0.000 0.834 239 D CB -0.305 40.352 40.800 -0.238 0.000 0.956 239 D HN 0.583 nan 8.370 nan 0.000 0.448 240 Y N 0.605 120.865 120.300 -0.067 0.000 2.263 240 Y HA 0.117 4.665 4.550 -0.005 0.000 0.292 240 Y C 2.383 178.248 175.900 -0.057 0.000 1.130 240 Y CA 0.642 58.709 58.100 -0.055 0.000 1.179 240 Y CB -0.720 37.730 38.460 -0.015 0.000 0.998 240 Y HN -0.046 nan 8.280 nan 0.000 0.532 241 A N -1.002 121.887 122.820 0.115 0.000 1.873 241 A HA -0.039 4.278 4.320 -0.004 0.000 0.215 241 A C 2.180 179.752 177.584 -0.020 0.000 1.186 241 A CA 2.370 54.428 52.037 0.035 0.000 0.616 241 A CB -0.793 18.222 19.000 0.024 0.000 0.823 241 A HN 0.214 nan 8.150 nan 0.000 0.442 242 V N -1.503 118.390 119.914 -0.035 0.000 3.029 242 V HA -0.006 4.111 4.120 -0.004 0.000 0.230 242 V C 2.311 178.375 176.094 -0.051 0.000 1.254 242 V CA 0.846 63.108 62.300 -0.063 0.000 1.276 242 V CB -0.342 31.433 31.823 -0.080 0.000 1.080 242 V HN 0.355 nan 8.190 nan 0.000 0.495 243 M N 0.456 120.003 119.600 -0.088 0.000 2.159 243 M HA -0.136 4.342 4.480 -0.004 0.000 0.263 243 M C 1.970 178.184 176.300 -0.143 0.000 1.063 243 M CA 1.607 56.844 55.300 -0.105 0.000 1.110 243 M CB -1.160 31.301 32.600 -0.231 0.000 1.374 243 M HN 0.383 nan 8.290 nan 0.000 0.411 244 E N 0.261 120.327 120.200 -0.223 0.000 2.516 244 E HA -0.095 4.253 4.350 -0.004 0.000 0.199 244 E C 1.597 178.224 176.600 0.045 0.000 1.069 244 E CA 0.901 57.245 56.400 -0.093 0.000 0.876 244 E CB 0.179 29.845 29.700 -0.056 0.000 0.843 244 E HN 0.423 nan 8.360 nan 0.000 0.530 245 K N -1.163 119.252 120.400 0.025 0.000 2.403 245 K HA 0.182 4.499 4.320 -0.004 0.000 0.199 245 K C 0.509 177.123 176.600 0.024 0.000 1.199 245 K CA 0.101 56.403 56.287 0.024 0.000 0.924 245 K CB 0.645 33.142 32.500 -0.005 0.000 1.137 245 K HN -0.099 nan 8.250 nan 0.000 0.510 246 S N 1.628 117.342 115.700 0.024 0.000 2.572 246 S HA -0.005 4.463 4.470 -0.004 0.000 0.279 246 S C 0.725 175.343 174.600 0.029 0.000 1.341 246 S CA -0.163 58.046 58.200 0.015 0.000 1.043 246 S CB 0.607 63.816 63.200 0.015 0.000 0.887 246 S HN 0.317 nan 8.310 nan 0.000 0.516 247 K N 2.401 122.805 120.400 0.007 0.000 2.387 247 K HA 0.281 4.599 4.320 -0.004 0.000 0.198 247 K C 0.477 177.068 176.600 -0.015 0.000 1.022 247 K CA 0.073 56.360 56.287 -0.001 0.000 1.128 247 K CB 0.131 32.626 32.500 -0.009 0.000 0.853 247 K HN 0.372 nan 8.250 nan 0.000 0.523 248 K N 1.755 122.148 120.400 -0.011 0.000 3.202 248 K HA 0.203 4.521 4.320 -0.004 0.000 0.206 248 K C -1.346 175.222 176.600 -0.055 0.000 1.142 248 K CA -0.269 56.000 56.287 -0.030 0.000 0.979 248 K CB 1.400 33.898 32.500 -0.003 0.000 0.863 248 K HN -0.051 nan 8.250 nan 0.000 0.479 249 V N 1.881 121.759 119.914 -0.059 0.000 2.398 249 V HA 0.391 4.509 4.120 -0.004 0.000 0.286 249 V C -0.100 175.860 176.094 -0.224 0.000 1.026 249 V CA -0.785 61.473 62.300 -0.071 0.000 0.868 249 V CB 1.423 33.305 31.823 0.099 0.000 0.982 249 V HN 0.318 nan 8.190 nan 0.000 0.443 250 R N 2.837 123.068 120.500 -0.449 0.000 2.828 250 R HA 0.806 5.143 4.340 -0.004 0.000 0.264 250 R C -0.896 175.180 176.300 -0.375 0.000 1.022 250 R CA -0.691 55.080 56.100 -0.550 0.000 1.021 250 R CB 2.044 31.697 30.300 -1.078 0.000 1.163 250 R HN 0.487 nan 8.270 nan 0.000 0.494 251 V N 1.524 121.292 119.914 -0.243 0.000 2.656 251 V HA 0.602 4.720 4.120 -0.004 0.000 0.307 251 V C -1.200 174.840 176.094 -0.089 0.000 1.051 251 V CA -0.748 61.446 62.300 -0.177 0.000 0.893 251 V CB 2.133 33.831 31.823 -0.208 0.000 0.999 251 V HN 0.447 nan 8.190 nan 0.000 0.426 252 V N 6.898 126.729 119.914 -0.137 0.000 2.435 252 V HA 0.453 4.571 4.120 -0.004 0.000 0.290 252 V C 0.233 176.277 176.094 -0.083 0.000 1.030 252 V CA -0.893 61.360 62.300 -0.079 0.000 0.881 252 V CB 1.643 33.372 31.823 -0.157 0.000 0.983 252 V HN 0.857 nan 8.190 nan 0.000 0.445 253 K N 3.326 123.695 120.400 -0.052 0.000 2.379 253 K HA 0.508 4.826 4.320 -0.004 0.000 0.284 253 K C 0.053 176.583 176.600 -0.117 0.000 1.044 253 K CA 0.005 56.227 56.287 -0.108 0.000 0.974 253 K CB 0.961 33.405 32.500 -0.093 0.000 0.962 253 K HN 0.826 nan 8.250 nan 0.000 0.474 254 A N 3.495 126.167 122.820 -0.247 0.000 2.256 254 A HA 0.129 4.447 4.320 -0.004 0.000 0.317 254 A C -0.588 176.657 177.584 -0.566 0.000 1.318 254 A CA -0.602 51.136 52.037 -0.498 0.000 0.894 254 A CB 0.402 18.862 19.000 -0.900 0.000 1.165 254 A HN 0.625 nan 8.150 nan 0.000 0.525 255 D N 3.362 123.562 120.400 -0.333 0.000 2.639 255 D HA 0.484 5.122 4.640 -0.004 0.000 0.233 255 D C -1.176 175.102 176.300 -0.037 0.000 1.161 255 D CA 0.400 54.295 54.000 -0.175 0.000 1.003 255 D CB -0.413 40.357 40.800 -0.050 0.000 1.034 255 D HN 0.364 nan 8.370 nan 0.000 0.514 256 F N -0.805 119.163 119.950 0.031 0.000 2.678 256 F HA 0.425 4.950 4.527 -0.004 0.000 0.308 256 F C -0.214 175.644 175.800 0.097 0.000 1.118 256 F CA -1.702 56.330 58.000 0.053 0.000 0.959 256 F CB 0.561 39.595 39.000 0.057 0.000 1.305 256 F HN -0.243 nan 8.300 nan 0.000 0.443 257 E N 1.767 122.178 120.200 0.352 0.000 2.529 257 E HA 0.248 4.595 4.350 -0.004 0.000 0.259 257 E C -1.501 175.357 176.600 0.432 0.000 0.966 257 E CA 0.676 57.245 56.400 0.282 0.000 0.937 257 E CB 0.386 30.162 29.700 0.126 0.000 0.923 257 E HN 0.717 nan 8.360 nan 0.000 0.468 258 W N 3.806 125.199 121.300 0.156 0.000 3.217 258 W HA 0.563 5.221 4.660 -0.004 0.000 0.323 258 W C -1.598 174.901 176.519 -0.033 0.000 1.216 258 W CA -0.613 56.785 57.345 0.088 0.000 1.194 258 W CB 1.579 31.116 29.460 0.128 0.000 1.397 258 W HN 0.464 nan 8.180 nan 0.000 0.537 259 S N 2.684 117.671 115.700 -1.188 0.000 2.536 259 S HA 0.198 4.665 4.470 -0.004 0.000 0.271 259 S C 0.071 173.647 174.600 -1.707 0.000 1.134 259 S CA -0.092 57.275 58.200 -1.389 0.000 0.897 259 S CB 1.172 64.034 63.200 -0.564 0.000 1.094 259 S HN 0.618 nan 8.310 nan 0.000 0.473 260 D N 3.304 122.709 120.400 -1.659 0.000 2.363 260 D HA 0.038 4.675 4.640 -0.004 0.000 0.220 260 D C 0.942 177.030 176.300 -0.353 0.000 0.994 260 D CA 0.236 53.601 54.000 -1.059 0.000 0.890 260 D CB -0.630 39.821 40.800 -0.582 0.000 0.906 260 D HN 0.646 nan 8.370 nan 0.000 0.530 261 L N -0.352 120.715 121.223 -0.261 0.000 3.597 261 L HA -0.188 4.150 4.340 -0.004 0.000 0.440 261 L C 1.624 178.566 176.870 0.119 0.000 1.277 261 L CA -0.076 54.756 54.840 -0.014 0.000 0.852 261 L CB -1.775 40.279 42.059 -0.008 0.000 1.708 261 L HN 0.309 nan 8.230 nan 0.000 0.885 262 G N 0.293 109.104 108.800 0.018 0.000 2.418 262 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.217 262 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.217 262 G C 0.613 175.496 174.900 -0.029 0.000 1.158 262 G CA 1.461 46.573 45.100 0.020 0.000 0.771 262 G HN 0.748 nan 8.290 nan 0.000 0.545 263 N N -3.698 114.912 118.700 -0.150 0.000 3.179 263 N HA 0.139 4.876 4.740 -0.004 0.000 0.250 263 N C 0.046 175.277 175.510 -0.465 0.000 1.507 263 N CA -0.907 51.825 53.050 -0.530 0.000 0.883 263 N CB -0.032 38.289 38.487 -0.278 0.000 1.435 263 N HN -0.023 nan 8.380 nan 0.000 0.532 264 W N -0.466 120.535 121.300 -0.498 0.000 2.342 264 W HA -0.115 4.543 4.660 -0.004 0.000 0.297 264 W C 2.427 178.831 176.519 -0.192 0.000 1.213 264 W CA 1.516 58.736 57.345 -0.208 0.000 1.251 264 W CB -0.149 29.260 29.460 -0.084 0.000 1.136 264 W HN 0.635 nan 8.180 nan 0.000 0.526 265 S N -0.097 115.632 115.700 0.048 0.000 2.383 265 S HA -0.211 4.257 4.470 -0.004 0.000 0.229 265 S C 1.908 176.413 174.600 -0.158 0.000 1.030 265 S CA 1.923 60.072 58.200 -0.085 0.000 1.002 265 S CB -0.470 62.694 63.200 -0.059 0.000 0.829 265 S HN 0.195 nan 8.310 nan 0.000 0.467 266 S N 0.625 116.260 115.700 -0.108 0.000 2.382 266 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 266 S C 1.882 176.448 174.600 -0.058 0.000 1.027 266 S CA 1.269 59.408 58.200 -0.101 0.000 0.991 266 S CB -0.448 62.713 63.200 -0.064 0.000 0.823 266 S HN 0.425 nan 8.310 nan 0.000 0.469 267 V N 2.355 122.277 119.914 0.013 0.000 2.358 267 V HA -0.127 3.990 4.120 -0.004 0.000 0.246 267 V C 2.718 178.675 176.094 -0.227 0.000 1.047 267 V CA 1.473 63.821 62.300 0.080 0.000 1.035 267 V CB -0.653 31.353 31.823 0.305 0.000 0.658 267 V HN 0.362 nan 8.190 nan 0.000 0.452 268 R N 0.265 120.347 120.500 -0.697 0.000 2.096 268 R HA -0.205 4.133 4.340 -0.004 0.000 0.240 268 R C 2.253 178.281 176.300 -0.452 0.000 1.139 268 R CA 1.866 57.419 56.100 -0.912 0.000 0.952 268 R CB -0.533 29.171 30.300 -0.993 0.000 0.854 268 R HN 0.519 nan 8.270 nan 0.000 0.436 269 E N 0.389 120.401 120.200 -0.314 0.000 2.097 269 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 269 E C 2.125 178.647 176.600 -0.131 0.000 1.000 269 E CA 1.482 57.761 56.400 -0.201 0.000 0.804 269 E CB -0.244 29.368 29.700 -0.147 0.000 0.740 269 E HN 0.460 nan 8.360 nan 0.000 0.454 270 I N 0.301 120.816 120.570 -0.093 0.000 2.277 270 I HA -0.192 3.975 4.170 -0.004 0.000 0.243 270 I C 2.280 178.390 176.117 -0.011 0.000 1.094 270 I CA 0.993 62.261 61.300 -0.054 0.000 1.393 270 I CB -0.099 37.876 38.000 -0.041 0.000 1.078 270 I HN 0.020 nan 8.210 nan 0.000 0.417 271 E N 0.353 120.571 120.200 0.030 0.000 2.190 271 E HA 0.152 4.500 4.350 -0.004 0.000 0.191 271 E C 0.802 177.434 176.600 0.054 0.000 0.978 271 E CA 0.484 56.944 56.400 0.100 0.000 0.839 271 E CB 0.299 30.148 29.700 0.249 0.000 0.787 271 E HN 0.484 nan 8.360 nan 0.000 0.473 272 G N -0.037 108.725 108.800 -0.063 0.000 2.746 272 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.685 272 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.685 272 G C -0.815 174.078 174.900 -0.012 0.000 1.350 272 G CA -0.635 44.408 45.100 -0.094 0.000 0.837 272 G HN 0.101 nan 8.290 nan 0.000 0.564 273 Y N 0.176 120.558 120.300 0.138 0.000 2.385 273 Y HA 0.453 5.001 4.550 -0.004 0.000 0.346 273 Y C 1.860 177.866 175.900 0.178 0.000 1.270 273 Y CA 0.802 59.015 58.100 0.189 0.000 1.472 273 Y CB 0.548 39.077 38.460 0.114 0.000 1.354 273 Y HN 0.593 nan 8.280 nan 0.000 0.611 274 T N 3.066 117.825 114.554 0.343 0.000 2.889 274 T HA 0.150 4.498 4.350 -0.004 0.000 0.291 274 T C -0.304 174.462 174.700 0.110 0.000 0.995 274 T CA -1.021 61.175 62.100 0.160 0.000 1.092 274 T CB 0.403 69.293 68.868 0.037 0.000 0.954 274 T HN 0.450 nan 8.240 nan 0.000 0.506 275 E N 2.535 122.778 120.200 0.072 0.000 2.289 275 E HA 0.135 4.483 4.350 -0.004 0.000 0.278 275 E C -0.087 176.527 176.600 0.024 0.000 1.032 275 E CA -0.566 55.864 56.400 0.050 0.000 0.854 275 E CB 0.727 30.453 29.700 0.044 0.000 1.046 275 E HN 0.657 nan 8.360 nan 0.000 0.409 276 E N 2.154 122.365 120.200 0.018 0.000 2.568 276 E HA -0.001 4.347 4.350 -0.004 0.000 0.262 276 E C -0.593 176.009 176.600 0.002 0.000 0.961 276 E CA 0.592 56.995 56.400 0.005 0.000 0.945 276 E CB 0.378 30.080 29.700 0.004 0.000 0.924 276 E HN 0.691 nan 8.360 nan 0.000 0.467 277 S N 2.268 117.964 115.700 -0.006 0.000 2.724 277 S HA 0.138 4.605 4.470 -0.004 0.000 0.278 277 S C 0.113 174.705 174.600 -0.012 0.000 1.190 277 S CA -0.161 58.035 58.200 -0.007 0.000 0.860 277 S CB 0.447 63.643 63.200 -0.008 0.000 1.206 277 S HN 0.575 nan 8.310 nan 0.000 0.507 278 D N 0.095 120.488 120.400 -0.013 0.000 2.264 278 D HA -0.028 4.609 4.640 -0.004 0.000 0.208 278 D C 0.939 177.226 176.300 -0.021 0.000 0.966 278 D CA 1.188 55.179 54.000 -0.015 0.000 0.864 278 D CB -0.358 40.434 40.800 -0.014 0.000 0.933 278 D HN 0.733 nan 8.370 nan 0.000 0.499 279 E N -0.627 119.558 120.200 -0.026 0.000 2.498 279 E HA 0.219 4.566 4.350 -0.004 0.000 0.203 279 E C -0.454 176.123 176.600 -0.037 0.000 1.013 279 E CA -0.094 56.286 56.400 -0.033 0.000 0.927 279 E CB 1.607 31.282 29.700 -0.041 0.000 1.012 279 E HN 0.008 nan 8.360 nan 0.000 0.482 280 V N 2.303 122.197 119.914 -0.033 0.000 2.380 280 V HA 0.292 4.410 4.120 -0.004 0.000 0.286 280 V C -0.937 175.143 176.094 -0.024 0.000 1.015 280 V CA -0.694 61.585 62.300 -0.035 0.000 0.834 280 V CB 1.108 32.908 31.823 -0.038 0.000 1.009 280 V HN 0.068 nan 8.190 nan 0.000 0.428 281 I N 6.212 126.768 120.570 -0.023 0.000 2.339 281 I HA 0.477 4.644 4.170 -0.004 0.000 0.290 281 I C -0.255 175.851 176.117 -0.018 0.000 0.994 281 I CA -0.053 61.236 61.300 -0.018 0.000 1.191 281 I CB 1.488 39.478 38.000 -0.017 0.000 1.343 281 I HN 0.365 nan 8.210 nan 0.000 0.458 282 L N 6.891 128.105 121.223 -0.015 0.000 2.325 282 L HA 0.697 5.034 4.340 -0.004 0.000 0.281 282 L C -0.960 175.901 176.870 -0.014 0.000 1.004 282 L CA -0.846 53.985 54.840 -0.015 0.000 0.823 282 L CB 1.734 43.785 42.059 -0.014 0.000 1.236 282 L HN 0.187 nan 8.230 nan 0.000 0.415 283 V N 1.976 121.881 119.914 -0.016 0.000 2.443 283 V HA 0.266 4.383 4.120 -0.004 0.000 0.293 283 V C -0.475 175.610 176.094 -0.016 0.000 1.021 283 V CA -0.674 61.618 62.300 -0.014 0.000 0.848 283 V CB 1.461 33.276 31.823 -0.013 0.000 0.998 283 V HN 0.834 nan 8.190 nan 0.000 0.424 284 D N 2.821 123.211 120.400 -0.016 0.000 2.689 284 D HA -0.155 4.483 4.640 -0.004 0.000 0.237 284 D C 0.146 176.432 176.300 -0.023 0.000 1.148 284 D CA 1.166 55.155 54.000 -0.018 0.000 0.656 284 D CB -0.638 40.153 40.800 -0.015 0.000 1.050 284 D HN 0.579 nan 8.370 nan 0.000 0.426 285 S N 0.561 116.245 115.700 -0.027 0.000 2.733 285 S HA 0.386 4.854 4.470 -0.004 0.000 0.294 285 S C -0.579 173.991 174.600 -0.050 0.000 1.149 285 S CA -0.928 57.252 58.200 -0.034 0.000 1.034 285 S CB 2.435 65.619 63.200 -0.027 0.000 1.015 285 S HN 0.036 nan 8.310 nan 0.000 0.486 286 D N 1.323 121.678 120.400 -0.074 0.000 2.374 286 D HA 0.480 5.117 4.640 -0.004 0.000 0.239 286 D C -0.165 176.004 176.300 -0.218 0.000 0.991 286 D CA -0.726 53.200 54.000 -0.124 0.000 0.960 286 D CB 0.900 41.630 40.800 -0.117 0.000 1.284 286 D HN 0.441 nan 8.370 nan 0.000 0.512 287 R N -0.722 119.530 120.500 -0.413 0.000 3.205 287 R HA -0.117 4.220 4.340 -0.004 0.000 0.249 287 R C -0.417 175.633 176.300 -0.418 0.000 0.937 287 R CA 0.136 55.636 56.100 -1.000 0.000 0.641 287 R CB -2.008 27.714 30.300 -0.963 0.000 1.114 287 R HN 0.300 nan 8.270 nan 0.000 0.451 288 V N -1.983 117.903 119.914 -0.047 0.000 2.628 288 V HA 0.792 4.909 4.120 -0.004 0.000 0.306 288 V C -0.396 175.920 176.094 0.370 0.000 1.045 288 V CA -0.995 61.401 62.300 0.160 0.000 0.905 288 V CB 2.012 33.866 31.823 0.052 0.000 0.997 288 V HN 0.190 nan 8.190 nan 0.000 0.436 289 F N 4.639 124.682 119.950 0.154 0.000 2.403 289 F HA 0.813 5.337 4.527 -0.005 0.000 0.355 289 F C -0.685 175.107 175.800 -0.013 0.000 1.119 289 F CA -0.923 57.133 58.000 0.094 0.000 1.007 289 F CB 1.523 40.569 39.000 0.077 0.000 1.194 289 F HN 0.479 nan 8.300 nan 0.000 0.443 290 V N 6.421 126.047 119.914 -0.481 0.000 2.525 290 V HA 0.438 4.555 4.120 -0.004 0.000 0.299 290 V C -0.706 175.074 176.094 -0.524 0.000 1.034 290 V CA -0.963 61.088 62.300 -0.415 0.000 0.863 290 V CB 1.788 33.493 31.823 -0.197 0.000 0.999 290 V HN 0.430 nan 8.190 nan 0.000 0.423 291 K N 3.526 123.617 120.400 -0.514 0.000 2.316 291 K HA 0.493 4.811 4.320 -0.004 0.000 0.267 291 K C 0.212 176.676 176.600 -0.226 0.000 1.025 291 K CA -0.293 55.771 56.287 -0.373 0.000 0.896 291 K CB 1.923 34.187 32.500 -0.394 0.000 1.124 291 K HN 0.904 nan 8.250 nan 0.000 0.451 292 T N -0.880 113.585 114.554 -0.148 0.000 2.874 292 T HA 0.239 4.587 4.350 -0.004 0.000 0.281 292 T C 0.769 175.458 174.700 -0.019 0.000 0.994 292 T CA -0.155 61.896 62.100 -0.082 0.000 1.015 292 T CB 1.720 70.543 68.868 -0.074 0.000 1.028 292 T HN 0.704 nan 8.240 nan 0.000 0.523 293 H N 1.218 120.233 119.070 -0.092 0.000 3.309 293 H HA 0.294 4.847 4.556 -0.004 0.000 0.195 293 H C 1.386 176.683 175.328 -0.053 0.000 1.202 293 H CA 0.756 56.761 56.048 -0.072 0.000 1.470 293 H CB 0.332 30.049 29.762 -0.075 0.000 1.411 293 H HN 0.636 nan 8.280 nan 0.000 0.477 294 N N 0.424 119.048 118.700 -0.127 0.000 2.194 294 N HA 0.113 4.850 4.740 -0.004 0.000 0.231 294 N C -1.090 174.394 175.510 -0.044 0.000 1.247 294 N CA -0.327 52.625 53.050 -0.163 0.000 0.884 294 N CB 0.823 39.199 38.487 -0.185 0.000 1.146 294 N HN 0.516 nan 8.380 nan 0.000 0.516 295 K N -0.504 119.890 120.400 -0.011 0.000 2.512 295 K HA 0.611 4.928 4.320 -0.004 0.000 0.263 295 K C -3.258 173.329 176.600 -0.021 0.000 0.966 295 K CA -1.813 54.467 56.287 -0.012 0.000 0.851 295 K CB 1.281 33.782 32.500 0.003 0.000 1.395 295 K HN -0.245 nan 8.250 nan 0.000 0.440 296 P HA 0.198 nan 4.420 nan 0.000 0.269 296 P C -0.782 176.501 177.300 -0.028 0.000 1.209 296 P CA -0.117 62.967 63.100 -0.027 0.000 0.776 296 P CB 0.426 32.112 31.700 -0.022 0.000 0.876 297 I N 1.203 121.751 120.570 -0.036 0.000 2.466 297 I HA 0.549 4.716 4.170 -0.004 0.000 0.289 297 I C -0.233 175.863 176.117 -0.036 0.000 1.026 297 I CA -0.910 60.366 61.300 -0.040 0.000 1.078 297 I CB 1.989 39.954 38.000 -0.058 0.000 1.249 297 I HN 0.290 nan 8.210 nan 0.000 0.429 298 A N 6.575 129.377 122.820 -0.030 0.000 2.303 298 A HA 0.782 5.099 4.320 -0.004 0.000 0.320 298 A C -0.784 176.784 177.584 -0.026 0.000 1.192 298 A CA -0.497 51.524 52.037 -0.025 0.000 0.821 298 A CB 1.223 20.211 19.000 -0.020 0.000 1.188 298 A HN 0.435 nan 8.150 nan 0.000 0.492 299 V N 3.302 123.201 119.914 -0.025 0.000 2.384 299 V HA 0.505 4.623 4.120 -0.004 0.000 0.287 299 V C -0.452 175.630 176.094 -0.020 0.000 1.020 299 V CA -0.433 61.853 62.300 -0.023 0.000 0.850 299 V CB 1.389 33.198 31.823 -0.023 0.000 0.987 299 V HN 0.634 nan 8.190 nan 0.000 0.436 300 V N 3.416 123.319 119.914 -0.019 0.000 2.483 300 V HA 0.754 4.871 4.120 -0.004 0.000 0.297 300 V C 0.880 176.964 176.094 -0.016 0.000 1.027 300 V CA 0.256 62.546 62.300 -0.017 0.000 0.855 300 V CB 1.152 32.966 31.823 -0.015 0.000 0.995 300 V HN 1.136 nan 8.190 nan 0.000 0.424 301 G N 4.527 113.317 108.800 -0.016 0.000 2.143 301 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.248 301 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.248 301 G C -0.341 174.549 174.900 -0.017 0.000 0.991 301 G CA 0.444 45.535 45.100 -0.016 0.000 0.689 301 G HN 0.595 nan 8.290 nan 0.000 0.522 302 L N 0.441 121.652 121.223 -0.019 0.000 2.410 302 L HA 0.693 5.030 4.340 -0.004 0.000 0.270 302 L C -0.101 176.756 176.870 -0.021 0.000 0.983 302 L CA -0.733 54.097 54.840 -0.017 0.000 0.822 302 L CB 2.373 44.423 42.059 -0.016 0.000 1.285 302 L HN 0.113 nan 8.230 nan 0.000 0.409 303 S N 0.497 116.185 115.700 -0.021 0.000 2.600 303 S HA 0.396 4.863 4.470 -0.004 0.000 0.300 303 S C -0.844 173.747 174.600 -0.014 0.000 1.087 303 S CA -0.617 57.561 58.200 -0.036 0.000 0.965 303 S CB 1.719 64.891 63.200 -0.048 0.000 1.089 303 S HN 0.767 nan 8.310 nan 0.000 0.496 304 D N 0.473 120.856 120.400 -0.028 0.000 2.697 304 D HA -0.122 4.516 4.640 -0.004 0.000 0.238 304 D C -0.404 175.949 176.300 0.089 0.000 1.152 304 D CA 0.713 54.739 54.000 0.044 0.000 0.666 304 D CB -1.531 39.300 40.800 0.052 0.000 1.037 304 D HN 0.383 nan 8.370 nan 0.000 0.423 305 V N -2.477 117.492 119.914 0.091 0.000 2.823 305 V HA 0.724 4.841 4.120 -0.004 0.000 0.312 305 V C 0.375 176.543 176.094 0.124 0.000 1.072 305 V CA -1.118 61.233 62.300 0.086 0.000 0.937 305 V CB 2.832 34.676 31.823 0.034 0.000 1.013 305 V HN 0.078 nan 8.190 nan 0.000 0.430 306 I N 2.849 123.482 120.570 0.106 0.000 2.377 306 I HA 0.641 4.808 4.170 -0.004 0.000 0.293 306 I C -0.827 175.270 176.117 -0.034 0.000 0.987 306 I CA -0.849 60.513 61.300 0.103 0.000 1.185 306 I CB 2.035 40.107 38.000 0.120 0.000 1.341 306 I HN 0.440 nan 8.210 nan 0.000 0.455 307 V N 7.134 126.971 119.914 -0.128 0.000 2.482 307 V HA 0.457 4.575 4.120 -0.004 0.000 0.295 307 V C -0.369 175.528 176.094 -0.329 0.000 1.026 307 V CA -0.502 61.686 62.300 -0.187 0.000 0.856 307 V CB 1.960 33.705 31.823 -0.129 0.000 1.001 307 V HN 0.406 nan 8.190 nan 0.000 0.424 308 I N 3.429 123.772 120.570 -0.378 0.000 2.418 308 I HA 0.479 4.646 4.170 -0.004 0.000 0.287 308 I C -0.820 175.099 176.117 -0.331 0.000 1.008 308 I CA -0.341 60.677 61.300 -0.470 0.000 1.104 308 I CB 1.871 39.419 38.000 -0.754 0.000 1.264 308 I HN 0.580 nan 8.210 nan 0.000 0.438 309 D N 5.462 125.709 120.400 -0.255 0.000 2.414 309 D HA 0.518 5.155 4.640 -0.004 0.000 0.232 309 D C -0.230 175.950 176.300 -0.200 0.000 1.070 309 D CA 0.053 53.934 54.000 -0.199 0.000 0.839 309 D CB 1.307 42.041 40.800 -0.109 0.000 1.079 309 D HN 0.710 nan 8.370 nan 0.000 0.521 310 T N 0.574 114.952 114.554 -0.293 0.000 2.888 310 T HA 0.543 4.891 4.350 -0.004 0.000 0.288 310 T C -2.017 172.417 174.700 -0.444 0.000 1.063 310 T CA -1.736 60.152 62.100 -0.353 0.000 1.010 310 T CB 1.597 70.328 68.868 -0.228 0.000 1.214 310 T HN -0.073 nan 8.240 nan 0.000 0.533 311 P HA -0.014 nan 4.420 nan 0.000 0.218 311 P C 1.141 178.350 177.300 -0.152 0.000 1.148 311 P CA 0.797 63.715 63.100 -0.304 0.000 0.822 311 P CB -0.058 31.526 31.700 -0.193 0.000 0.784 312 N N -0.789 117.832 118.700 -0.131 0.000 2.459 312 N HA 0.036 4.774 4.740 -0.004 0.000 0.181 312 N C 1.265 176.756 175.510 -0.032 0.000 1.046 312 N CA 1.395 54.428 53.050 -0.027 0.000 0.904 312 N CB -0.064 38.427 38.487 0.006 0.000 0.964 312 N HN 0.208 nan 8.380 nan 0.000 0.444 313 G N -0.474 108.204 108.800 -0.203 0.000 2.356 313 G HA2 0.276 4.234 3.960 -0.004 0.000 0.288 313 G HA3 0.276 4.234 3.960 -0.004 0.000 0.288 313 G C -1.864 172.841 174.900 -0.324 0.000 1.302 313 G CA -0.867 44.137 45.100 -0.161 0.000 0.887 313 G HN -0.012 nan 8.290 nan 0.000 0.521 314 I N 0.428 120.891 120.570 -0.177 0.000 2.465 314 I HA 0.543 4.710 4.170 -0.004 0.000 0.291 314 I C -0.763 175.327 176.117 -0.045 0.000 1.014 314 I CA -0.842 60.365 61.300 -0.156 0.000 1.093 314 I CB 1.883 39.847 38.000 -0.060 0.000 1.267 314 I HN 0.524 nan 8.210 nan 0.000 0.431 315 L N 8.092 129.251 121.223 -0.107 0.000 2.334 315 L HA 0.682 5.019 4.340 -0.004 0.000 0.276 315 L C -1.151 175.721 176.870 0.003 0.000 1.014 315 L CA -0.079 54.812 54.840 0.085 0.000 0.815 315 L CB 1.489 43.591 42.059 0.071 0.000 1.268 315 L HN 0.432 nan 8.230 nan 0.000 0.428 316 I N 5.142 125.743 120.570 0.052 0.000 2.497 316 I HA 0.356 4.523 4.170 -0.004 0.000 0.284 316 I C -1.251 174.881 176.117 0.025 0.000 1.060 316 I CA -0.298 61.008 61.300 0.009 0.000 1.071 316 I CB 1.739 39.739 38.000 0.000 0.000 1.216 316 I HN 0.629 nan 8.210 nan 0.000 0.442 317 C N 6.393 125.709 119.300 0.027 0.000 2.397 317 C HA 0.514 4.971 4.460 -0.004 0.000 0.325 317 C C 0.022 175.046 174.990 0.056 0.000 1.201 317 C CA -0.874 58.176 59.018 0.052 0.000 1.377 317 C CB 0.928 28.734 27.740 0.111 0.000 2.038 317 C HN 0.781 nan 8.230 nan 0.000 0.457 318 K N 3.519 123.929 120.400 0.017 0.000 2.489 318 K HA 0.017 4.334 4.320 -0.004 0.000 0.278 318 K C 1.238 177.954 176.600 0.192 0.000 1.000 318 K CA 0.786 57.117 56.287 0.074 0.000 1.012 318 K CB 0.474 32.973 32.500 -0.003 0.000 0.903 318 K HN 0.836 nan 8.250 nan 0.000 0.485 319 E N 2.514 122.818 120.200 0.173 0.000 2.058 319 E HA -0.247 4.100 4.350 -0.004 0.000 0.194 319 E C 1.044 177.733 176.600 0.148 0.000 0.997 319 E CA 1.646 58.140 56.400 0.157 0.000 0.801 319 E CB 0.089 29.874 29.700 0.142 0.000 0.746 319 E HN 0.750 nan 8.360 nan 0.000 0.450 320 E N -0.176 120.120 120.200 0.160 0.000 2.333 320 E HA -0.208 4.140 4.350 -0.004 0.000 0.198 320 E C 0.870 177.451 176.600 -0.032 0.000 1.007 320 E CA 0.954 57.377 56.400 0.038 0.000 0.845 320 E CB -0.376 29.308 29.700 -0.028 0.000 0.766 320 E HN 0.512 nan 8.360 nan 0.000 0.507 321 Y N 0.651 120.968 120.300 0.028 0.000 2.470 321 Y HA 0.418 4.967 4.550 -0.001 0.000 0.284 321 Y C 2.230 178.154 175.900 0.040 0.000 1.188 321 Y CA 0.032 58.151 58.100 0.031 0.000 1.269 321 Y CB -0.004 38.476 38.460 0.035 0.000 1.094 321 Y HN 0.125 nan 8.280 nan 0.000 0.518 322 A N -0.158 122.754 122.820 0.153 0.000 2.070 322 A HA -0.185 4.132 4.320 -0.004 0.000 0.220 322 A C 2.109 179.729 177.584 0.060 0.000 1.159 322 A CA 1.262 53.371 52.037 0.120 0.000 0.656 322 A CB -0.189 18.864 19.000 0.088 0.000 0.800 322 A HN 0.341 nan 8.150 nan 0.000 0.453 323 Q N 0.041 119.860 119.800 0.031 0.000 2.230 323 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 323 Q C 1.175 177.202 176.000 0.046 0.000 0.963 323 Q CA 1.032 56.842 55.803 0.012 0.000 0.866 323 Q CB -0.182 28.553 28.738 -0.005 0.000 0.931 323 Q HN 0.694 nan 8.270 nan 0.000 0.452 324 K N 0.497 120.948 120.400 0.085 0.000 2.487 324 K HA 0.068 4.385 4.320 -0.004 0.000 0.192 324 K C 1.774 178.437 176.600 0.104 0.000 1.027 324 K CA 0.048 56.395 56.287 0.100 0.000 1.054 324 K CB 0.305 32.895 32.500 0.150 0.000 0.824 324 K HN -0.027 nan 8.250 nan 0.000 0.510 325 V N 1.676 121.662 119.914 0.121 0.000 2.568 325 V HA -0.255 3.863 4.120 -0.004 0.000 0.253 325 V C 2.502 178.661 176.094 0.109 0.000 1.072 325 V CA 1.529 63.921 62.300 0.154 0.000 1.084 325 V CB -0.622 31.345 31.823 0.240 0.000 0.676 325 V HN 0.401 nan 8.190 nan 0.000 0.469 326 R N 0.399 120.947 120.500 0.080 0.000 2.113 326 R HA -0.265 4.073 4.340 -0.004 0.000 0.244 326 R C 2.252 178.577 176.300 0.042 0.000 1.142 326 R CA 2.389 58.527 56.100 0.064 0.000 0.953 326 R CB -0.312 30.022 30.300 0.056 0.000 0.860 326 R HN 0.628 nan 8.270 nan 0.000 0.438 327 E N -0.321 119.899 120.200 0.034 0.000 2.130 327 E HA -0.189 4.158 4.350 -0.004 0.000 0.196 327 E C 1.999 178.577 176.600 -0.036 0.000 0.998 327 E CA 1.652 58.059 56.400 0.011 0.000 0.806 327 E CB -0.028 29.685 29.700 0.022 0.000 0.738 327 E HN 0.220 nan 8.360 nan 0.000 0.459 328 V N 0.830 120.702 119.914 -0.069 0.000 2.287 328 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 328 V C 2.362 178.296 176.094 -0.268 0.000 1.053 328 V CA 1.519 63.683 62.300 -0.227 0.000 1.027 328 V CB -0.499 31.117 31.823 -0.345 0.000 0.646 328 V HN 0.143 nan 8.190 nan 0.000 0.447 329 V N -0.309 119.526 119.914 -0.131 0.000 2.407 329 V HA -0.265 3.853 4.120 -0.004 0.000 0.248 329 V C 2.473 178.642 176.094 0.125 0.000 1.055 329 V CA 1.910 64.247 62.300 0.062 0.000 1.049 329 V CB -0.758 31.124 31.823 0.098 0.000 0.662 329 V HN 0.544 nan 8.190 nan 0.000 0.455 330 K N 0.128 120.554 120.400 0.043 0.000 2.026 330 K HA -0.172 4.146 4.320 -0.004 0.000 0.208 330 K C 2.264 178.872 176.600 0.013 0.000 1.048 330 K CA 1.403 57.716 56.287 0.043 0.000 0.929 330 K CB -0.222 32.294 32.500 0.026 0.000 0.713 330 K HN 0.429 nan 8.250 nan 0.000 0.439 331 K N 0.546 120.920 120.400 -0.042 0.000 2.103 331 K HA -0.102 4.215 4.320 -0.004 0.000 0.204 331 K C 2.096 178.614 176.600 -0.135 0.000 1.052 331 K CA 0.678 56.918 56.287 -0.078 0.000 0.945 331 K CB -0.097 32.343 32.500 -0.098 0.000 0.722 331 K HN -0.001 nan 8.250 nan 0.000 0.443 332 L N 0.290 121.379 121.223 -0.222 0.000 2.072 332 L HA 0.076 4.413 4.340 -0.004 0.000 0.205 332 L C 0.408 176.955 176.870 -0.539 0.000 1.079 332 L CA 1.573 56.137 54.840 -0.460 0.000 0.752 332 L CB -0.100 41.517 42.059 -0.736 0.000 0.906 332 L HN -0.128 nan 8.230 nan 0.000 0.436 333 F N 0.000 119.905 119.950 -0.076 0.000 2.286 333 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 333 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 333 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574