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 1j87_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPQKPKVSLN PPWNRIFKGE NVTLTcNGNN FFXXXSTKWF HNGSLSEETN DATA SEQUENCE SSLNIVNAKF EDSGEYKcQH QQVNESEPVY LEVFSDWLLL QASAEVVMEG DATA SEQUENCE QPLFLRcHGW RNWDVYKVIY YKDGEALKYW YENHNISITN ATVEDSGTYY DATA SEQUENCE cTGKVWQLDY ESEPLNITVC K 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 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 P HA 0.206 nan 4.420 nan 0.000 0.265 2 P C 0.268 177.555 177.300 -0.022 0.000 1.187 2 P CA 0.202 63.297 63.100 -0.009 0.000 0.766 2 P CB 0.578 32.278 31.700 -0.001 0.000 0.820 3 Q N 1.998 121.780 119.800 -0.030 0.000 2.726 3 Q HA -0.049 4.290 4.340 -0.002 0.000 0.242 3 Q C 0.133 176.100 176.000 -0.055 0.000 1.130 3 Q CA -0.044 55.737 55.803 -0.038 0.000 1.031 3 Q CB 0.425 29.140 28.738 -0.038 0.000 1.326 3 Q HN 0.445 nan 8.270 nan 0.000 0.572 4 K N 1.104 121.468 120.400 -0.061 0.000 2.270 4 K HA 0.378 4.696 4.320 -0.002 0.000 0.276 4 K C -2.474 174.059 176.600 -0.111 0.000 1.023 4 K CA -1.401 54.835 56.287 -0.085 0.000 0.955 4 K CB 0.464 32.919 32.500 -0.075 0.000 0.975 4 K HN 0.262 nan 8.250 nan 0.000 0.471 5 P HA 0.042 nan 4.420 nan 0.000 0.270 5 P C -1.224 175.986 177.300 -0.150 0.000 1.223 5 P CA -0.334 62.640 63.100 -0.210 0.000 0.785 5 P CB 0.525 32.003 31.700 -0.370 0.000 0.923 6 K N 0.555 120.877 120.400 -0.130 0.000 2.468 6 K HA 0.465 4.784 4.320 -0.002 0.000 0.252 6 K C -1.440 175.125 176.600 -0.058 0.000 0.932 6 K CA -0.823 55.416 56.287 -0.080 0.000 0.794 6 K CB 1.550 34.016 32.500 -0.056 0.000 1.241 6 K HN 0.082 nan 8.250 nan 0.000 0.428 7 V N 2.785 122.686 119.914 -0.021 0.000 2.509 7 V HA 0.379 4.498 4.120 -0.002 0.000 0.284 7 V C -0.191 175.921 176.094 0.030 0.000 1.047 7 V CA -0.538 61.783 62.300 0.036 0.000 0.952 7 V CB 1.174 33.053 31.823 0.094 0.000 0.988 7 V HN 0.888 nan 8.190 nan 0.000 0.469 8 S N 5.309 121.033 115.700 0.040 0.000 2.526 8 S HA 0.840 5.309 4.470 -0.002 0.000 0.293 8 S C -1.013 173.581 174.600 -0.009 0.000 1.092 8 S CA -0.896 57.307 58.200 0.005 0.000 0.980 8 S CB 1.599 64.795 63.200 -0.006 0.000 1.048 8 S HN 0.504 nan 8.310 nan 0.000 0.483 9 L N 1.935 123.129 121.223 -0.047 0.000 2.334 9 L HA 0.692 5.031 4.340 -0.002 0.000 0.273 9 L C -0.452 176.354 176.870 -0.107 0.000 1.013 9 L CA -0.961 53.831 54.840 -0.080 0.000 0.816 9 L CB 1.299 43.304 42.059 -0.090 0.000 1.278 9 L HN 0.811 nan 8.230 nan 0.000 0.431 10 N N 1.899 120.533 118.700 -0.110 0.000 2.549 10 N HA 0.450 5.189 4.740 -0.002 0.000 0.281 10 N C -2.812 172.627 175.510 -0.117 0.000 1.084 10 N CA -1.354 51.620 53.050 -0.125 0.000 0.862 10 N CB 2.098 40.530 38.487 -0.091 0.000 1.333 10 N HN 0.202 nan 8.380 nan 0.000 0.523 11 P HA 0.184 nan 4.420 nan 0.000 0.272 11 P C -2.022 175.073 177.300 -0.342 0.000 1.254 11 P CA -0.968 61.959 63.100 -0.287 0.000 0.795 11 P CB 0.434 31.968 31.700 -0.276 0.000 1.022 12 P HA -0.028 nan 4.420 nan 0.000 0.229 12 P C -0.530 176.615 177.300 -0.257 0.000 1.160 12 P CA 0.497 63.342 63.100 -0.424 0.000 0.777 12 P CB -0.094 31.330 31.700 -0.460 0.000 0.814 13 W N 2.661 123.951 121.300 -0.016 0.000 2.469 13 W HA 0.066 4.725 4.660 -0.002 0.000 0.321 13 W C 1.314 177.806 176.519 -0.045 0.000 1.415 13 W CA -0.938 56.375 57.345 -0.054 0.000 1.308 13 W CB -0.279 29.119 29.460 -0.103 0.000 1.368 13 W HN 0.049 nan 8.180 nan 0.000 0.546 14 N N 2.885 121.713 118.700 0.214 0.000 2.270 14 N HA 0.027 4.765 4.740 -0.002 0.000 0.198 14 N C -0.237 175.378 175.510 0.176 0.000 1.117 14 N CA -0.076 53.063 53.050 0.148 0.000 0.845 14 N CB 0.218 38.785 38.487 0.134 0.000 0.980 14 N HN 0.480 nan 8.380 nan 0.000 0.486 15 R N 1.141 121.727 120.500 0.143 0.000 2.473 15 R HA 0.525 4.864 4.340 -0.002 0.000 0.303 15 R C -0.560 175.721 176.300 -0.032 0.000 1.002 15 R CA -0.558 55.591 56.100 0.082 0.000 0.884 15 R CB 1.522 31.713 30.300 -0.181 0.000 1.173 15 R HN 0.206 nan 8.270 nan 0.000 0.464 16 I N -1.675 118.964 120.570 0.116 0.000 2.934 16 I HA 0.555 4.723 4.170 -0.002 0.000 0.306 16 I C -0.420 175.807 176.117 0.183 0.000 1.110 16 I CA -1.286 60.027 61.300 0.022 0.000 1.019 16 I CB 1.707 39.756 38.000 0.082 0.000 1.227 16 I HN 0.256 nan 8.210 nan 0.000 0.434 17 F N 1.500 121.523 119.950 0.122 0.000 2.485 17 F HA 0.238 4.764 4.527 -0.002 0.000 0.327 17 F C 1.076 176.938 175.800 0.102 0.000 1.203 17 F CA -0.420 57.651 58.000 0.119 0.000 1.295 17 F CB 0.612 39.441 39.000 -0.285 0.000 1.191 17 F HN 0.514 nan 8.300 nan 0.000 0.588 18 K N 0.609 121.293 120.400 0.475 0.000 2.382 18 K HA 0.279 4.598 4.320 -0.002 0.000 0.275 18 K C 0.794 177.431 176.600 0.062 0.000 1.009 18 K CA 0.898 57.332 56.287 0.246 0.000 0.970 18 K CB 0.428 33.066 32.500 0.230 0.000 0.934 18 K HN 0.825 nan 8.250 nan 0.000 0.479 19 G N 2.362 111.164 108.800 0.004 0.000 2.199 19 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.254 19 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.254 19 G C -0.245 174.615 174.900 -0.066 0.000 0.982 19 G CA 0.269 45.340 45.100 -0.047 0.000 0.632 19 G HN 0.663 nan 8.290 nan 0.000 0.529 20 E N 0.674 120.849 120.200 -0.042 0.000 2.314 20 E HA 0.505 4.854 4.350 -0.002 0.000 0.262 20 E C -0.284 176.306 176.600 -0.016 0.000 1.093 20 E CA -0.772 55.608 56.400 -0.033 0.000 0.908 20 E CB 0.578 30.278 29.700 -0.001 0.000 1.091 20 E HN 0.314 nan 8.360 nan 0.000 0.425 21 N N 0.392 119.078 118.700 -0.023 0.000 2.384 21 N HA 0.496 5.235 4.740 -0.002 0.000 0.301 21 N C -1.327 174.161 175.510 -0.037 0.000 1.133 21 N CA -0.545 52.485 53.050 -0.034 0.000 0.853 21 N CB 2.346 40.808 38.487 -0.040 0.000 1.241 21 N HN 0.170 nan 8.380 nan 0.000 0.502 22 V N 0.315 120.191 119.914 -0.064 0.000 2.932 22 V HA 0.503 4.622 4.120 -0.002 0.000 0.307 22 V C -1.153 174.864 176.094 -0.129 0.000 1.147 22 V CA -0.374 61.877 62.300 -0.083 0.000 0.951 22 V CB 2.307 34.084 31.823 -0.077 0.000 1.031 22 V HN 0.761 nan 8.190 nan 0.000 0.426 23 T N 7.196 121.675 114.554 -0.125 0.000 2.797 23 T HA 0.620 4.968 4.350 -0.002 0.000 0.279 23 T C -0.605 174.007 174.700 -0.146 0.000 0.991 23 T CA -0.366 61.649 62.100 -0.142 0.000 0.979 23 T CB 1.162 69.974 68.868 -0.093 0.000 0.943 23 T HN 0.522 nan 8.240 nan 0.000 0.444 24 L N 3.085 124.181 121.223 -0.210 0.000 2.307 24 L HA 0.572 4.910 4.340 -0.002 0.000 0.284 24 L C 0.081 177.036 176.870 0.141 0.000 1.023 24 L CA -0.679 54.092 54.840 -0.116 0.000 0.810 24 L CB 1.541 43.399 42.059 -0.335 0.000 1.231 24 L HN 0.620 nan 8.230 nan 0.000 0.423 25 T N 1.276 115.981 114.554 0.251 0.000 2.848 25 T HA 0.200 4.549 4.350 -0.002 0.000 0.285 25 T C -0.635 174.203 174.700 0.230 0.000 0.995 25 T CA -0.328 61.948 62.100 0.292 0.000 0.970 25 T CB 1.807 70.749 68.868 0.124 0.000 0.976 25 T HN 0.567 nan 8.240 nan 0.000 0.441 26 c N 4.466 123.152 118.600 0.142 0.000 2.514 26 c HA 0.378 4.947 4.570 -0.002 0.000 0.392 26 c C 1.187 175.242 174.090 -0.059 0.000 1.294 26 c CA -0.502 55.771 56.329 -0.093 0.000 1.957 26 c CB -0.791 41.524 42.510 -0.324 0.000 2.541 26 c HN 0.910 nan 8.230 nan 0.000 0.569 27 N N 2.272 120.917 118.700 -0.092 0.000 2.174 27 N HA 0.074 4.813 4.740 -0.002 0.000 0.215 27 N C 0.433 175.900 175.510 -0.072 0.000 1.322 27 N CA 1.109 54.112 53.050 -0.078 0.000 0.880 27 N CB 0.394 38.825 38.487 -0.094 0.000 1.090 27 N HN 0.882 nan 8.380 nan 0.000 0.436 28 G N 0.284 109.045 108.800 -0.066 0.000 2.364 28 G HA2 0.123 4.082 3.960 -0.002 0.000 0.267 28 G HA3 0.123 4.082 3.960 -0.002 0.000 0.267 28 G C 0.813 175.662 174.900 -0.085 0.000 1.233 28 G CA -0.350 44.708 45.100 -0.070 0.000 0.885 28 G HN 0.802 nan 8.290 nan 0.000 0.490 29 N N 0.925 119.597 118.700 -0.047 0.000 2.445 29 N HA 0.043 4.782 4.740 -0.002 0.000 0.204 29 N C 0.262 175.742 175.510 -0.051 0.000 1.098 29 N CA -0.103 52.927 53.050 -0.033 0.000 0.859 29 N CB 0.478 39.000 38.487 0.058 0.000 1.249 29 N HN 0.440 nan 8.380 nan 0.000 0.462 30 N N -1.326 117.342 118.700 -0.053 0.000 2.732 30 N HA 0.341 5.080 4.740 -0.002 0.000 0.259 30 N C -0.459 174.946 175.510 -0.174 0.000 1.402 30 N CA -0.661 52.341 53.050 -0.080 0.000 0.829 30 N CB 0.566 39.138 38.487 0.142 0.000 1.495 30 N HN -0.146 nan 8.380 nan 0.000 0.511 31 F N 0.562 120.570 119.950 0.097 0.000 2.060 31 F HA 0.128 4.654 4.527 -0.002 0.000 0.295 31 F C 1.528 177.349 175.800 0.035 0.000 1.120 31 F CA 0.605 58.637 58.000 0.054 0.000 1.205 31 F CB -0.381 38.651 39.000 0.053 0.000 0.986 31 F HN 0.395 nan 8.300 nan 0.000 0.470 37 T N 3.148 117.688 114.554 -0.023 0.000 2.928 37 T HA 0.633 4.982 4.350 -0.002 0.000 0.284 37 T C -0.467 174.230 174.700 -0.005 0.000 1.008 37 T CA -0.728 61.371 62.100 -0.003 0.000 1.057 37 T CB 1.062 69.937 68.868 0.011 0.000 1.018 37 T HN 0.627 nan 8.240 nan 0.000 0.493 38 K N 1.685 122.048 120.400 -0.062 0.000 2.668 38 K HA 0.249 4.568 4.320 -0.002 0.000 0.246 38 K C -1.571 174.986 176.600 -0.073 0.000 0.976 38 K CA -0.463 55.797 56.287 -0.045 0.000 0.902 38 K CB 1.394 33.935 32.500 0.068 0.000 1.172 38 K HN 0.545 nan 8.250 nan 0.000 0.452 39 W N 3.176 124.437 121.300 -0.065 0.000 2.417 39 W HA 0.399 5.058 4.660 -0.002 0.000 0.317 39 W C -0.358 176.077 176.519 -0.139 0.000 1.121 39 W CA -0.478 56.899 57.345 0.054 0.000 1.208 39 W CB 0.736 30.239 29.460 0.071 0.000 1.253 39 W HN 0.343 nan 8.180 nan 0.000 0.533 40 F N 2.816 122.969 119.950 0.338 0.000 2.445 40 F HA 0.158 4.684 4.527 -0.002 0.000 0.348 40 F C 0.030 175.924 175.800 0.156 0.000 1.125 40 F CA -1.102 57.014 58.000 0.193 0.000 0.983 40 F CB 0.714 39.773 39.000 0.100 0.000 1.198 40 F HN 0.225 nan 8.300 nan 0.000 0.436 41 H N 4.471 123.568 119.070 0.044 0.000 2.640 41 H HA 0.317 4.871 4.556 -0.002 0.000 0.297 41 H C 0.369 175.566 175.328 -0.219 0.000 1.073 41 H CA -0.905 54.955 56.048 -0.314 0.000 1.305 41 H CB 0.281 29.864 29.762 -0.298 0.000 1.404 41 H HN 0.619 nan 8.280 nan 0.000 0.459 42 N N 3.561 122.253 118.700 -0.014 0.000 2.753 42 N HA -0.181 4.558 4.740 -0.002 0.000 0.251 42 N C 0.962 176.471 175.510 -0.001 0.000 1.097 42 N CA 1.725 54.737 53.050 -0.063 0.000 0.786 42 N CB -1.359 36.992 38.487 -0.227 0.000 1.137 42 N HN 1.031 nan 8.380 nan 0.000 0.566 43 G N -2.043 106.807 108.800 0.083 0.000 2.157 43 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.239 43 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.239 43 G C -0.093 174.938 174.900 0.219 0.000 0.982 43 G CA 0.476 45.667 45.100 0.152 0.000 0.650 43 G HN 0.847 nan 8.290 nan 0.000 0.527 44 S N 0.165 115.950 115.700 0.142 0.000 2.474 44 S HA 0.617 5.086 4.470 -0.002 0.000 0.321 44 S C 0.344 174.949 174.600 0.008 0.000 1.080 44 S CA -0.641 57.608 58.200 0.081 0.000 1.106 44 S CB 0.785 63.982 63.200 -0.005 0.000 0.984 44 S HN 1.202 nan 8.310 nan 0.000 0.464 45 L N 5.512 126.668 121.223 -0.112 0.000 2.678 45 L HA 0.109 4.448 4.340 -0.002 0.000 0.285 45 L C 0.486 177.244 176.870 -0.187 0.000 1.233 45 L CA 1.026 55.610 54.840 -0.427 0.000 0.920 45 L CB 0.228 42.062 42.059 -0.374 0.000 1.176 45 L HN 0.670 nan 8.230 nan 0.000 0.495 46 S N 3.296 118.904 115.700 -0.154 0.000 2.610 46 S HA 0.167 4.636 4.470 -0.002 0.000 0.273 46 S C 0.860 175.452 174.600 -0.013 0.000 1.274 46 S CA -0.214 57.980 58.200 -0.011 0.000 1.023 46 S CB 0.811 64.066 63.200 0.092 0.000 0.962 46 S HN 0.842 nan 8.310 nan 0.000 0.523 47 E N 1.147 121.350 120.200 0.006 0.000 2.511 47 E HA -0.001 4.348 4.350 -0.002 0.000 0.196 47 E C -0.410 176.208 176.600 0.029 0.000 1.066 47 E CA 0.261 56.666 56.400 0.007 0.000 0.871 47 E CB 0.147 29.850 29.700 0.005 0.000 0.863 47 E HN 0.537 nan 8.360 nan 0.000 0.520 48 E N 0.305 120.538 120.200 0.055 0.000 2.200 48 E HA 0.050 4.399 4.350 -0.002 0.000 0.283 48 E C 0.470 177.197 176.600 0.212 0.000 1.015 48 E CA 0.039 56.493 56.400 0.090 0.000 0.819 48 E CB 1.774 31.477 29.700 0.004 0.000 1.081 48 E HN 0.165 nan 8.360 nan 0.000 0.397 49 T N -1.306 113.355 114.554 0.178 0.000 3.003 49 T HA 0.121 4.470 4.350 -0.002 0.000 0.261 49 T C 0.545 175.365 174.700 0.200 0.000 1.003 49 T CA -0.449 61.755 62.100 0.175 0.000 0.917 49 T CB 0.239 69.158 68.868 0.084 0.000 1.084 49 T HN 0.062 nan 8.240 nan 0.000 0.522 50 N N 2.670 121.507 118.700 0.228 0.000 2.424 50 N HA 0.220 4.958 4.740 -0.002 0.000 0.257 50 N C 1.526 177.257 175.510 0.369 0.000 1.250 50 N CA 0.359 53.536 53.050 0.213 0.000 0.946 50 N CB 1.282 39.853 38.487 0.139 0.000 1.175 50 N HN 0.349 nan 8.380 nan 0.000 0.477 51 S N -0.933 114.924 115.700 0.261 0.000 2.440 51 S HA -0.058 4.411 4.470 -0.002 0.000 0.238 51 S C 0.501 175.393 174.600 0.487 0.000 1.010 51 S CA 0.535 58.911 58.200 0.294 0.000 0.972 51 S CB 0.003 63.307 63.200 0.173 0.000 0.774 51 S HN 0.389 nan 8.310 nan 0.000 0.501 52 S N 1.259 117.189 115.700 0.383 0.000 2.502 52 S HA 0.641 5.110 4.470 -0.002 0.000 0.304 52 S C -1.109 173.469 174.600 -0.037 0.000 1.097 52 S CA -0.763 57.591 58.200 0.256 0.000 1.045 52 S CB 1.679 64.939 63.200 0.100 0.000 1.019 52 S HN 0.406 nan 8.310 nan 0.000 0.481 53 L N 4.625 125.560 121.223 -0.480 0.000 2.262 53 L HA 0.499 4.837 4.340 -0.002 0.000 0.288 53 L C -0.815 175.778 176.870 -0.462 0.000 1.035 53 L CA -0.179 54.174 54.840 -0.812 0.000 0.820 53 L CB 0.390 41.399 42.059 -1.750 0.000 1.204 53 L HN 0.473 nan 8.230 nan 0.000 0.424 54 N N 6.634 125.159 118.700 -0.291 0.000 2.422 54 N HA 0.376 5.115 4.740 -0.002 0.000 0.266 54 N C -0.793 174.612 175.510 -0.175 0.000 1.007 54 N CA -0.126 52.807 53.050 -0.195 0.000 0.941 54 N CB 1.971 40.385 38.487 -0.122 0.000 1.115 54 N HN 0.575 nan 8.380 nan 0.000 0.492 55 I N 2.845 123.317 120.570 -0.163 0.000 2.337 55 I HA 0.194 4.362 4.170 -0.002 0.000 0.285 55 I C -0.225 175.848 176.117 -0.075 0.000 1.041 55 I CA -0.692 60.538 61.300 -0.117 0.000 1.199 55 I CB 1.034 38.953 38.000 -0.134 0.000 1.370 55 I HN -0.000 nan 8.210 nan 0.000 0.470 56 V N 6.020 125.900 119.914 -0.056 0.000 2.539 56 V HA 0.218 4.337 4.120 -0.002 0.000 0.292 56 V C 0.661 176.738 176.094 -0.030 0.000 1.045 56 V CA -0.726 61.549 62.300 -0.042 0.000 0.945 56 V CB 1.413 33.213 31.823 -0.038 0.000 0.993 56 V HN 0.969 nan 8.190 nan 0.000 0.464 57 N N 2.485 121.167 118.700 -0.029 0.000 2.607 57 N HA -0.190 4.549 4.740 -0.002 0.000 0.285 57 N C 0.186 175.684 175.510 -0.020 0.000 1.151 57 N CA 0.165 53.199 53.050 -0.027 0.000 0.749 57 N CB -0.098 38.373 38.487 -0.027 0.000 0.923 57 N HN 1.117 nan 8.380 nan 0.000 0.552 58 A N 3.121 125.939 122.820 -0.004 0.000 2.561 58 A HA 0.176 4.495 4.320 -0.002 0.000 0.234 58 A C 0.109 177.690 177.584 -0.004 0.000 1.055 58 A CA 0.575 52.627 52.037 0.025 0.000 0.756 58 A CB 0.377 19.422 19.000 0.074 0.000 0.986 58 A HN 0.605 nan 8.150 nan 0.000 0.505 59 K N 1.643 122.048 120.400 0.008 0.000 2.378 59 K HA 0.434 4.753 4.320 -0.002 0.000 0.252 59 K C -0.009 176.630 176.600 0.065 0.000 0.931 59 K CA -0.565 55.670 56.287 -0.086 0.000 0.794 59 K CB 1.501 33.968 32.500 -0.054 0.000 1.181 59 K HN 0.593 nan 8.250 nan 0.000 0.425 60 F N 1.212 121.211 119.950 0.083 0.000 2.167 60 F HA -0.334 4.192 4.527 -0.002 0.000 0.301 60 F C 1.527 177.380 175.800 0.088 0.000 1.066 60 F CA 0.876 58.918 58.000 0.070 0.000 1.285 60 F CB -0.120 38.902 39.000 0.036 0.000 1.032 60 F HN 0.647 nan 8.300 nan 0.000 0.495 61 E N 0.063 120.411 120.200 0.247 0.000 2.265 61 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 61 E C 1.376 178.137 176.600 0.269 0.000 0.996 61 E CA 1.077 57.592 56.400 0.190 0.000 0.832 61 E CB -0.434 29.337 29.700 0.119 0.000 0.756 61 E HN 0.354 nan 8.360 nan 0.000 0.491 62 D N -0.083 120.484 120.400 0.278 0.000 2.355 62 D HA 0.048 4.687 4.640 -0.002 0.000 0.218 62 D C 0.226 176.746 176.300 0.367 0.000 1.004 62 D CA 0.260 54.458 54.000 0.329 0.000 0.880 62 D CB 0.112 41.028 40.800 0.193 0.000 0.911 62 D HN -0.007 nan 8.370 nan 0.000 0.528 63 S N -0.367 115.532 115.700 0.333 0.000 2.596 63 S HA 0.487 4.956 4.470 -0.002 0.000 0.260 63 S C 0.865 175.686 174.600 0.368 0.000 1.336 63 S CA 0.285 58.675 58.200 0.317 0.000 0.993 63 S CB 1.228 64.560 63.200 0.221 0.000 0.923 63 S HN 0.463 nan 8.310 nan 0.000 0.567 64 G N 0.342 109.351 108.800 0.349 0.000 2.384 64 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.668 64 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.668 64 G C -0.964 174.100 174.900 0.273 0.000 1.280 64 G CA -0.649 44.634 45.100 0.305 0.000 0.992 64 G HN 0.732 nan 8.290 nan 0.000 0.512 65 E N -0.904 119.337 120.200 0.070 0.000 2.349 65 E HA 0.662 5.011 4.350 -0.002 0.000 0.262 65 E C -1.139 175.398 176.600 -0.105 0.000 1.088 65 E CA -0.571 55.679 56.400 -0.249 0.000 0.899 65 E CB 0.809 30.285 29.700 -0.374 0.000 1.044 65 E HN 0.466 nan 8.360 nan 0.000 0.420 66 Y N 0.550 120.782 120.300 -0.112 0.000 2.544 66 Y HA 0.403 4.951 4.550 -0.002 0.000 0.342 66 Y C -0.511 175.435 175.900 0.076 0.000 1.062 66 Y CA -0.866 57.278 58.100 0.073 0.000 1.023 66 Y CB 2.227 40.739 38.460 0.086 0.000 1.308 66 Y HN 0.378 nan 8.280 nan 0.000 0.457 67 K N 1.685 122.293 120.400 0.346 0.000 2.508 67 K HA 0.840 5.159 4.320 -0.002 0.000 0.260 67 K C -1.629 175.113 176.600 0.237 0.000 0.949 67 K CA -0.839 55.553 56.287 0.174 0.000 0.834 67 K CB 2.451 34.943 32.500 -0.014 0.000 1.365 67 K HN 0.756 nan 8.250 nan 0.000 0.437 68 c N -0.269 118.311 118.600 -0.034 0.000 2.698 68 c HA 0.741 5.310 4.570 -0.002 0.000 0.309 68 c C -1.092 172.871 174.090 -0.212 0.000 1.186 68 c CA -0.648 55.506 56.329 -0.291 0.000 1.474 68 c CB 1.144 43.095 42.510 -0.932 0.000 2.020 68 c HN 0.969 nan 8.230 nan 0.000 0.474 69 Q N 1.650 121.388 119.800 -0.104 0.000 2.340 69 Q HA 0.470 4.808 4.340 -0.002 0.000 0.276 69 Q C -1.534 174.516 176.000 0.082 0.000 1.048 69 Q CA -0.322 55.447 55.803 -0.058 0.000 0.832 69 Q CB 1.703 30.434 28.738 -0.011 0.000 1.373 69 Q HN 0.983 nan 8.270 nan 0.000 0.409 70 H N 1.375 120.409 119.070 -0.061 0.000 2.482 70 H HA 0.141 4.696 4.556 -0.002 0.000 0.344 70 H C -0.194 175.125 175.328 -0.015 0.000 1.151 70 H CA -0.823 55.202 56.048 -0.039 0.000 1.300 70 H CB 1.305 31.042 29.762 -0.041 0.000 1.494 70 H HN 0.607 nan 8.280 nan 0.000 0.542 71 Q N 2.403 122.268 119.800 0.109 0.000 2.269 71 Q HA -0.144 4.195 4.340 -0.002 0.000 0.300 71 Q C -0.317 175.709 176.000 0.044 0.000 1.070 71 Q CA -0.281 55.557 55.803 0.059 0.000 0.957 71 Q CB 0.492 29.246 28.738 0.026 0.000 1.131 71 Q HN 0.589 nan 8.270 nan 0.000 0.377 72 Q N -0.288 119.531 119.800 0.031 0.000 2.436 72 Q HA -0.161 4.178 4.340 -0.002 0.000 0.264 72 Q C -1.244 174.760 176.000 0.007 0.000 1.093 72 Q CA 1.173 56.983 55.803 0.013 0.000 0.994 72 Q CB -1.905 26.838 28.738 0.008 0.000 1.434 72 Q HN 0.568 nan 8.270 nan 0.000 0.520 73 V N 1.283 121.204 119.914 0.011 0.000 2.409 73 V HA 0.353 4.472 4.120 -0.002 0.000 0.291 73 V C 0.484 176.559 176.094 -0.032 0.000 1.020 73 V CA -1.162 61.134 62.300 -0.006 0.000 0.848 73 V CB 1.936 33.764 31.823 0.008 0.000 0.990 73 V HN 0.167 nan 8.190 nan 0.000 0.430 74 N N 3.457 122.129 118.700 -0.046 0.000 2.353 74 N HA 0.021 4.759 4.740 -0.002 0.000 0.248 74 N C 0.362 175.814 175.510 -0.097 0.000 1.240 74 N CA 0.214 53.223 53.050 -0.068 0.000 0.862 74 N CB 0.585 39.036 38.487 -0.059 0.000 1.086 74 N HN 0.714 nan 8.380 nan 0.000 0.453 75 E N 0.067 120.189 120.200 -0.130 0.000 2.485 75 E HA -0.042 4.307 4.350 -0.002 0.000 0.266 75 E C 0.560 177.077 176.600 -0.138 0.000 1.137 75 E CA 0.139 56.436 56.400 -0.171 0.000 1.010 75 E CB 0.315 29.856 29.700 -0.266 0.000 0.986 75 E HN 0.668 nan 8.360 nan 0.000 0.460 76 S N 1.026 116.642 115.700 -0.141 0.000 2.641 76 S HA 0.094 4.563 4.470 -0.002 0.000 0.261 76 S C 0.133 174.689 174.600 -0.073 0.000 1.257 76 S CA -0.842 57.294 58.200 -0.108 0.000 0.983 76 S CB 0.863 63.997 63.200 -0.109 0.000 0.990 76 S HN 0.347 nan 8.310 nan 0.000 0.572 77 E N 1.704 121.877 120.200 -0.044 0.000 2.301 77 E HA 0.410 4.759 4.350 -0.002 0.000 0.275 77 E C -2.382 174.212 176.600 -0.010 0.000 1.030 77 E CA -2.213 54.177 56.400 -0.016 0.000 0.852 77 E CB 0.458 30.160 29.700 0.003 0.000 1.060 77 E HN 0.466 nan 8.360 nan 0.000 0.401 78 P HA 0.011 nan 4.420 nan 0.000 0.266 78 P C -0.779 176.466 177.300 -0.092 0.000 1.195 78 P CA 0.044 63.089 63.100 -0.092 0.000 0.768 78 P CB 0.567 32.187 31.700 -0.134 0.000 0.838 79 V N 4.357 124.184 119.914 -0.145 0.000 2.483 79 V HA 0.280 4.398 4.120 -0.002 0.000 0.297 79 V C -0.817 175.215 176.094 -0.104 0.000 1.027 79 V CA -0.525 61.757 62.300 -0.030 0.000 0.855 79 V CB 0.985 32.831 31.823 0.038 0.000 0.995 79 V HN 0.378 nan 8.190 nan 0.000 0.424 80 Y N 4.918 125.318 120.300 0.165 0.000 2.353 80 Y HA 0.587 5.135 4.550 -0.002 0.000 0.340 80 Y C 0.012 176.023 175.900 0.185 0.000 0.972 80 Y CA -0.474 57.742 58.100 0.194 0.000 1.157 80 Y CB 1.488 40.038 38.460 0.149 0.000 1.157 80 Y HN 0.551 nan 8.280 nan 0.000 0.495 81 L N 3.370 124.794 121.223 0.335 0.000 2.360 81 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 81 L C -0.612 176.442 176.870 0.307 0.000 1.057 81 L CA -0.561 54.434 54.840 0.259 0.000 0.803 81 L CB 1.560 43.729 42.059 0.183 0.000 1.207 81 L HN 0.724 nan 8.230 nan 0.000 0.445 82 E N 2.462 122.848 120.200 0.310 0.000 2.334 82 E HA 0.400 4.748 4.350 -0.002 0.000 0.280 82 E C -1.867 174.987 176.600 0.424 0.000 0.899 82 E CA -0.622 55.969 56.400 0.318 0.000 0.813 82 E CB 1.525 31.438 29.700 0.355 0.000 1.318 82 E HN 0.449 nan 8.360 nan 0.000 0.399 83 V N 5.045 125.133 119.914 0.290 0.000 2.498 83 V HA 0.402 4.520 4.120 -0.002 0.000 0.279 83 V C -0.210 176.064 176.094 0.301 0.000 1.048 83 V CA -0.022 62.537 62.300 0.432 0.000 0.967 83 V CB 0.048 32.172 31.823 0.501 0.000 0.988 83 V HN 0.495 nan 8.190 nan 0.000 0.473 84 F N 1.740 121.917 119.950 0.379 0.000 2.613 84 F HA 0.723 5.248 4.527 -0.002 0.000 0.342 84 F C 0.501 176.686 175.800 0.642 0.000 1.066 84 F CA -1.040 57.196 58.000 0.393 0.000 1.002 84 F CB 1.965 41.165 39.000 0.334 0.000 1.319 84 F HN 0.377 nan 8.300 nan 0.000 0.495 85 S N 1.214 117.287 115.700 0.621 0.000 2.673 85 S HA 0.497 4.966 4.470 -0.002 0.000 0.256 85 S C -1.828 172.861 174.600 0.149 0.000 1.141 85 S CA -0.330 58.089 58.200 0.365 0.000 1.109 85 S CB 0.220 63.587 63.200 0.278 0.000 1.101 85 S HN 0.724 nan 8.310 nan 0.000 0.471 86 D N 2.290 122.699 120.400 0.016 0.000 2.755 86 D HA 0.157 4.795 4.640 -0.002 0.000 0.277 86 D C 0.203 176.412 176.300 -0.152 0.000 1.261 86 D CA -0.450 53.565 54.000 0.025 0.000 0.759 86 D CB 0.634 41.662 40.800 0.379 0.000 1.279 86 D HN 0.507 nan 8.370 nan 0.000 0.420 87 W N 0.662 121.897 121.300 -0.108 0.000 2.379 87 W HA 0.104 4.763 4.660 -0.002 0.000 0.307 87 W C 0.766 177.318 176.519 0.055 0.000 1.200 87 W CA 0.537 57.786 57.345 -0.161 0.000 1.297 87 W CB 0.231 29.408 29.460 -0.472 0.000 1.140 87 W HN 0.125 nan 8.180 nan 0.000 0.507 88 L N 0.550 122.013 121.223 0.399 0.000 2.342 88 L HA 0.483 4.822 4.340 -0.002 0.000 0.271 88 L C -0.886 176.163 176.870 0.298 0.000 1.008 88 L CA -1.006 54.028 54.840 0.322 0.000 0.818 88 L CB 1.977 44.176 42.059 0.232 0.000 1.296 88 L HN -0.298 nan 8.230 nan 0.000 0.427 89 L N 3.589 124.864 121.223 0.087 0.000 2.470 89 L HA 0.506 4.845 4.340 -0.002 0.000 0.268 89 L C -1.520 175.185 176.870 -0.274 0.000 0.964 89 L CA -0.419 54.302 54.840 -0.198 0.000 0.839 89 L CB 1.902 43.549 42.059 -0.686 0.000 1.276 89 L HN 0.438 nan 8.230 nan 0.000 0.403 90 L N 4.728 125.803 121.223 -0.247 0.000 2.261 90 L HA 0.493 4.832 4.340 -0.002 0.000 0.289 90 L C -0.355 176.326 176.870 -0.314 0.000 1.059 90 L CA 0.482 55.188 54.840 -0.223 0.000 0.816 90 L CB 0.648 42.655 42.059 -0.087 0.000 1.191 90 L HN 0.732 nan 8.230 nan 0.000 0.431 91 Q N 4.011 123.551 119.800 -0.434 0.000 2.222 91 Q HA 0.815 5.154 4.340 -0.002 0.000 0.252 91 Q C -0.841 174.982 176.000 -0.294 0.000 0.926 91 Q CA -0.784 54.703 55.803 -0.526 0.000 0.899 91 Q CB 1.906 29.935 28.738 -1.182 0.000 1.250 91 Q HN 0.799 nan 8.270 nan 0.000 0.441 92 A N 0.666 123.489 122.820 0.005 0.000 2.449 92 A HA 0.430 4.749 4.320 -0.002 0.000 0.302 92 A C 0.684 178.382 177.584 0.190 0.000 1.048 92 A CA -0.494 51.598 52.037 0.091 0.000 0.708 92 A CB 1.342 20.327 19.000 -0.025 0.000 1.274 92 A HN 0.838 nan 8.150 nan 0.000 0.410 93 S N 1.191 116.784 115.700 -0.179 0.000 2.359 93 S HA 0.162 4.631 4.470 -0.002 0.000 0.223 93 S C 0.947 175.389 174.600 -0.264 0.000 1.039 93 S CA 1.460 59.258 58.200 -0.670 0.000 1.042 93 S CB -0.369 61.681 63.200 -1.918 0.000 0.915 93 S HN 2.336 nan 8.310 nan 0.000 0.439 94 A N -0.156 122.540 122.820 -0.207 0.000 2.606 94 A HA 0.679 4.998 4.320 -0.002 0.000 0.293 94 A C 0.025 177.582 177.584 -0.045 0.000 1.082 94 A CA -0.611 51.378 52.037 -0.081 0.000 0.685 94 A CB 0.884 19.839 19.000 -0.076 0.000 1.284 94 A HN 0.169 nan 8.150 nan 0.000 0.408 95 E N -0.311 119.894 120.200 0.008 0.000 2.400 95 E HA 0.183 4.531 4.350 -0.002 0.000 0.195 95 E C -0.461 176.157 176.600 0.031 0.000 1.012 95 E CA 0.672 57.089 56.400 0.028 0.000 0.875 95 E CB 0.612 30.345 29.700 0.055 0.000 0.859 95 E HN 0.336 nan 8.360 nan 0.000 0.498 96 V N 2.049 121.977 119.914 0.024 0.000 2.409 96 V HA 0.257 4.376 4.120 -0.002 0.000 0.290 96 V C -0.495 175.605 176.094 0.010 0.000 1.017 96 V CA -0.749 61.567 62.300 0.026 0.000 0.841 96 V CB 1.751 33.595 31.823 0.035 0.000 1.003 96 V HN -0.156 nan 8.190 nan 0.000 0.426 97 V N 5.642 125.561 119.914 0.007 0.000 2.495 97 V HA 0.441 4.560 4.120 -0.002 0.000 0.298 97 V C 0.157 176.252 176.094 0.003 0.000 1.031 97 V CA -0.559 61.738 62.300 -0.006 0.000 0.871 97 V CB 1.986 33.796 31.823 -0.021 0.000 0.988 97 V HN 0.924 nan 8.190 nan 0.000 0.432 98 M N 4.415 124.014 119.600 -0.001 0.000 2.220 98 M HA 0.243 4.721 4.480 -0.002 0.000 0.343 98 M C 0.590 176.889 176.300 -0.002 0.000 1.470 98 M CA 0.004 55.305 55.300 0.001 0.000 1.161 98 M CB 0.091 32.690 32.600 -0.000 0.000 1.737 98 M HN 0.871 nan 8.290 nan 0.000 0.464 99 E N 3.728 123.929 120.200 0.002 0.000 2.953 99 E HA -0.169 4.179 4.350 -0.002 0.000 0.283 99 E C 0.969 177.563 176.600 -0.011 0.000 0.931 99 E CA 1.478 57.877 56.400 -0.002 0.000 0.979 99 E CB 0.196 29.898 29.700 0.002 0.000 0.976 99 E HN 1.003 nan 8.360 nan 0.000 0.486 100 G N 2.806 111.594 108.800 -0.019 0.000 2.234 100 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 100 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 100 G C 0.252 175.135 174.900 -0.028 0.000 0.987 100 G CA 0.519 45.603 45.100 -0.026 0.000 0.625 100 G HN 0.536 nan 8.290 nan 0.000 0.532 101 Q N 0.857 120.643 119.800 -0.023 0.000 2.222 101 Q HA 0.507 4.845 4.340 -0.002 0.000 0.211 101 Q C -2.238 173.750 176.000 -0.020 0.000 1.013 101 Q CA -1.489 54.305 55.803 -0.016 0.000 0.993 101 Q CB 0.955 29.688 28.738 -0.008 0.000 1.151 101 Q HN 0.376 nan 8.270 nan 0.000 0.544 102 P HA 0.262 nan 4.420 nan 0.000 0.288 102 P C -1.092 176.245 177.300 0.063 0.000 1.267 102 P CA -0.537 62.591 63.100 0.046 0.000 0.815 102 P CB 1.006 32.777 31.700 0.118 0.000 0.989 103 L N 5.439 126.674 121.223 0.020 0.000 2.349 103 L HA 0.590 4.928 4.340 -0.002 0.000 0.278 103 L C -1.171 175.801 176.870 0.170 0.000 0.996 103 L CA -0.854 53.966 54.840 -0.032 0.000 0.825 103 L CB 0.565 42.581 42.059 -0.072 0.000 1.243 103 L HN 0.279 nan 8.230 nan 0.000 0.412 104 F N 4.082 124.128 119.950 0.160 0.000 2.563 104 F HA 0.837 5.363 4.527 -0.002 0.000 0.316 104 F C -1.255 174.720 175.800 0.290 0.000 1.076 104 F CA -1.109 57.045 58.000 0.256 0.000 0.921 104 F CB 1.101 40.232 39.000 0.218 0.000 1.209 104 F HN 0.241 nan 8.300 nan 0.000 0.462 105 L N 2.225 123.687 121.223 0.399 0.000 2.279 105 L HA 0.722 5.061 4.340 -0.002 0.000 0.262 105 L C -0.689 176.339 176.870 0.264 0.000 1.019 105 L CA -1.182 53.794 54.840 0.226 0.000 0.823 105 L CB 2.586 44.721 42.059 0.126 0.000 1.358 105 L HN 0.831 nan 8.230 nan 0.000 0.432 106 R N 0.416 120.971 120.500 0.092 0.000 2.523 106 R HA 0.265 4.604 4.340 -0.002 0.000 0.278 106 R C -1.775 174.438 176.300 -0.146 0.000 1.150 106 R CA -0.479 55.608 56.100 -0.022 0.000 0.987 106 R CB 1.657 31.707 30.300 -0.416 0.000 1.232 106 R HN 0.716 nan 8.270 nan 0.000 0.424 107 c N 5.481 124.006 118.600 -0.125 0.000 2.210 107 c HA 0.238 4.807 4.570 -0.002 0.000 0.377 107 c C 0.150 174.192 174.090 -0.080 0.000 1.037 107 c CA -0.154 56.035 56.329 -0.233 0.000 1.405 107 c CB -1.233 41.043 42.510 -0.391 0.000 1.802 107 c HN 0.665 nan 8.230 nan 0.000 0.495 108 H N 3.442 122.368 119.070 -0.240 0.000 2.723 108 H HA 0.387 4.941 4.556 -0.002 0.000 0.294 108 H C 0.679 176.013 175.328 0.010 0.000 1.079 108 H CA 0.040 55.967 56.048 -0.202 0.000 1.411 108 H CB 0.948 30.450 29.762 -0.433 0.000 1.439 108 H HN 0.807 nan 8.280 nan 0.000 0.474 109 G N 4.471 113.146 108.800 -0.209 0.000 2.476 109 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.269 109 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.269 109 G C -0.435 174.309 174.900 -0.261 0.000 1.195 109 G CA -0.790 44.268 45.100 -0.071 0.000 0.843 109 G HN 0.704 nan 8.290 nan 0.000 0.545 110 W N 2.057 123.044 121.300 -0.523 0.000 2.231 110 W HA 0.081 4.740 4.660 -0.002 0.000 0.341 110 W C 0.389 176.189 176.519 -1.198 0.000 1.298 110 W CA -0.001 56.643 57.345 -1.169 0.000 1.266 110 W CB 0.271 28.724 29.460 -1.677 0.000 1.172 110 W HN 0.558 nan 8.180 nan 0.000 0.568 111 R N 4.033 123.619 120.500 -1.524 0.000 3.484 111 R HA -0.294 4.045 4.340 -0.002 0.000 0.260 111 R C 0.332 176.399 176.300 -0.388 0.000 1.053 111 R CA 1.268 56.851 56.100 -0.862 0.000 0.703 111 R CB -2.586 27.311 30.300 -0.671 0.000 1.089 111 R HN 0.690 nan 8.270 nan 0.000 0.459 112 N N -1.048 117.481 118.700 -0.285 0.000 2.705 112 N HA -0.220 4.518 4.740 -0.002 0.000 0.255 112 N C -0.282 175.282 175.510 0.090 0.000 1.008 112 N CA 1.486 54.532 53.050 -0.008 0.000 0.742 112 N CB -0.441 38.104 38.487 0.096 0.000 0.906 112 N HN 0.318 nan 8.380 nan 0.000 0.541 113 W N 0.880 122.134 121.300 -0.076 0.000 2.184 113 W HA 0.217 4.876 4.660 -0.002 0.000 0.338 113 W C 0.817 177.246 176.519 -0.150 0.000 1.257 113 W CA -0.453 56.832 57.345 -0.100 0.000 1.243 113 W CB 0.252 29.657 29.460 -0.092 0.000 1.122 113 W HN 0.048 nan 8.180 nan 0.000 0.585 114 D N 1.484 121.893 120.400 0.014 0.000 2.401 114 D HA 0.174 4.812 4.640 -0.002 0.000 0.254 114 D C -0.223 175.957 176.300 -0.201 0.000 1.192 114 D CA 0.345 54.242 54.000 -0.170 0.000 0.885 114 D CB 0.830 41.536 40.800 -0.157 0.000 1.147 114 D HN -0.162 nan 8.370 nan 0.000 0.478 115 V N 3.448 123.191 119.914 -0.285 0.000 2.604 115 V HA 0.364 4.483 4.120 -0.002 0.000 0.305 115 V C -0.527 175.364 176.094 -0.337 0.000 1.043 115 V CA -0.768 61.444 62.300 -0.148 0.000 0.888 115 V CB 1.063 32.868 31.823 -0.029 0.000 0.995 115 V HN 0.393 nan 8.190 nan 0.000 0.429 116 Y N 1.391 121.707 120.300 0.026 0.000 2.772 116 Y HA 0.547 5.096 4.550 -0.002 0.000 0.324 116 Y C 0.899 176.826 175.900 0.045 0.000 1.169 116 Y CA -1.453 56.670 58.100 0.038 0.000 1.198 116 Y CB 0.447 38.920 38.460 0.021 0.000 1.402 116 Y HN 0.547 nan 8.280 nan 0.000 0.577 117 K N -0.233 120.306 120.400 0.232 0.000 3.010 117 K HA -0.144 4.175 4.320 -0.002 0.000 0.255 117 K C -1.315 175.341 176.600 0.094 0.000 0.929 117 K CA 0.272 56.640 56.287 0.136 0.000 0.687 117 K CB -1.833 30.742 32.500 0.125 0.000 1.304 117 K HN 0.387 nan 8.250 nan 0.000 0.479 118 V N 0.723 120.679 119.914 0.071 0.000 2.963 118 V HA 0.269 4.388 4.120 -0.002 0.000 0.306 118 V C 0.992 177.098 176.094 0.021 0.000 1.077 118 V CA 0.501 62.813 62.300 0.021 0.000 1.124 118 V CB 0.633 32.457 31.823 0.001 0.000 0.987 118 V HN 0.303 nan 8.190 nan 0.000 0.487 119 I N 3.208 123.759 120.570 -0.031 0.000 2.690 119 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 119 I C -1.435 174.608 176.117 -0.125 0.000 1.313 119 I CA -0.511 60.756 61.300 -0.055 0.000 1.070 119 I CB 1.712 39.662 38.000 -0.082 0.000 1.323 119 I HN 0.459 nan 8.210 nan 0.000 0.432 120 Y N 5.158 125.242 120.300 -0.360 0.000 2.403 120 Y HA 0.615 5.164 4.550 -0.002 0.000 0.323 120 Y C -0.563 175.004 175.900 -0.556 0.000 1.226 120 Y CA -0.702 57.203 58.100 -0.325 0.000 1.235 120 Y CB 0.876 39.123 38.460 -0.356 0.000 1.248 120 Y HN 0.262 nan 8.280 nan 0.000 0.489 121 Y N 0.013 120.107 120.300 -0.343 0.000 2.492 121 Y HA 0.421 4.970 4.550 -0.002 0.000 0.346 121 Y C -0.385 175.239 175.900 -0.461 0.000 0.997 121 Y CA -1.627 56.218 58.100 -0.426 0.000 1.025 121 Y CB 2.132 40.180 38.460 -0.686 0.000 1.263 121 Y HN 0.361 nan 8.280 nan 0.000 0.454 122 K N 2.968 123.189 120.400 -0.298 0.000 2.394 122 K HA 0.264 4.582 4.320 -0.002 0.000 0.260 122 K C -1.197 175.266 176.600 -0.229 0.000 0.967 122 K CA -0.405 55.508 56.287 -0.622 0.000 0.855 122 K CB 0.624 32.755 32.500 -0.615 0.000 1.101 122 K HN 0.816 nan 8.250 nan 0.000 0.433 123 D N 3.990 124.299 120.400 -0.152 0.000 2.927 123 D HA -0.203 4.436 4.640 -0.002 0.000 0.236 123 D C 0.793 177.133 176.300 0.065 0.000 1.163 123 D CA 1.489 55.482 54.000 -0.011 0.000 0.801 123 D CB -1.116 39.669 40.800 -0.025 0.000 0.975 123 D HN 1.088 nan 8.370 nan 0.000 0.413 124 G N 0.713 109.616 108.800 0.172 0.000 2.855 124 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.231 124 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.231 124 G C 0.251 175.313 174.900 0.270 0.000 1.242 124 G CA 0.869 46.095 45.100 0.211 0.000 0.789 124 G HN 0.554 nan 8.290 nan 0.000 0.517 125 E N 1.646 121.947 120.200 0.168 0.000 2.338 125 E HA 0.547 4.896 4.350 -0.002 0.000 0.272 125 E C 0.706 177.340 176.600 0.058 0.000 1.029 125 E CA -0.103 56.381 56.400 0.139 0.000 0.872 125 E CB 1.108 30.845 29.700 0.062 0.000 1.015 125 E HN 0.762 nan 8.360 nan 0.000 0.417 126 A N 3.225 125.998 122.820 -0.078 0.000 2.483 126 A HA 0.251 4.569 4.320 -0.002 0.000 0.238 126 A C -0.148 177.302 177.584 -0.224 0.000 1.070 126 A CA -0.296 51.488 52.037 -0.423 0.000 0.770 126 A CB -0.149 18.573 19.000 -0.462 0.000 1.008 126 A HN 0.549 nan 8.150 nan 0.000 0.497 127 L N 0.795 121.851 121.223 -0.278 0.000 2.295 127 L HA 0.662 5.001 4.340 -0.002 0.000 0.285 127 L C -0.051 176.747 176.870 -0.120 0.000 1.035 127 L CA -0.828 53.924 54.840 -0.148 0.000 0.806 127 L CB 0.895 42.764 42.059 -0.318 0.000 1.214 127 L HN 0.356 nan 8.230 nan 0.000 0.426 128 K N 2.409 122.868 120.400 0.099 0.000 2.267 128 K HA 0.434 4.753 4.320 -0.002 0.000 0.246 128 K C -0.697 176.144 176.600 0.402 0.000 0.954 128 K CA -0.974 55.375 56.287 0.102 0.000 0.824 128 K CB 1.473 34.017 32.500 0.074 0.000 1.167 128 K HN 0.689 nan 8.250 nan 0.000 0.431 129 Y N -2.199 118.186 120.300 0.142 0.000 4.032 129 Y HA -0.233 4.316 4.550 -0.002 0.000 0.230 129 Y C -0.538 175.501 175.900 0.231 0.000 1.202 129 Y CA 0.212 58.403 58.100 0.151 0.000 1.878 129 Y CB -2.097 36.425 38.460 0.103 0.000 1.586 129 Y HN 0.528 nan 8.280 nan 0.000 0.673 130 W N -0.173 121.151 121.300 0.040 0.000 2.283 130 W HA 0.442 5.101 4.660 -0.002 0.000 0.341 130 W C 0.443 176.977 176.519 0.025 0.000 1.206 130 W CA -1.061 56.295 57.345 0.018 0.000 1.294 130 W CB 0.157 29.558 29.460 -0.098 0.000 1.154 130 W HN 0.069 nan 8.180 nan 0.000 0.613 131 Y N 2.957 123.336 120.300 0.132 0.000 2.637 131 Y HA 0.108 4.657 4.550 -0.002 0.000 0.350 131 Y C 0.281 176.221 175.900 0.067 0.000 1.069 131 Y CA -0.193 57.946 58.100 0.065 0.000 1.397 131 Y CB -0.387 38.083 38.460 0.015 0.000 1.163 131 Y HN 0.410 nan 8.280 nan 0.000 0.527 132 E N 4.413 124.327 120.200 -0.477 0.000 2.250 132 E HA 0.367 4.716 4.350 -0.002 0.000 0.269 132 E C -1.241 174.938 176.600 -0.702 0.000 1.018 132 E CA -0.851 55.271 56.400 -0.462 0.000 0.873 132 E CB 0.906 30.438 29.700 -0.280 0.000 1.134 132 E HN 0.690 nan 8.360 nan 0.000 0.403 133 N N 0.636 119.067 118.700 -0.448 0.000 2.666 133 N HA 0.081 4.820 4.740 -0.002 0.000 0.260 133 N C -0.710 174.684 175.510 -0.194 0.000 1.077 133 N CA -0.238 52.596 53.050 -0.361 0.000 1.026 133 N CB 0.392 38.708 38.487 -0.284 0.000 1.653 133 N HN 0.638 nan 8.380 nan 0.000 0.533 134 H N 1.112 120.149 119.070 -0.056 0.000 2.486 134 H HA -0.208 4.347 4.556 -0.002 0.000 0.289 134 H C 1.029 176.359 175.328 0.003 0.000 1.129 134 H CA 2.394 58.427 56.048 -0.026 0.000 1.166 134 H CB 0.169 29.912 29.762 -0.032 0.000 1.346 134 H HN 0.523 nan 8.280 nan 0.000 0.509 135 N N 0.353 119.117 118.700 0.107 0.000 2.173 135 N HA 0.056 4.795 4.740 -0.002 0.000 0.184 135 N C 1.048 176.631 175.510 0.122 0.000 1.025 135 N CA 1.527 54.640 53.050 0.105 0.000 0.852 135 N CB 0.571 39.113 38.487 0.092 0.000 0.998 135 N HN 0.512 nan 8.380 nan 0.000 0.427 136 I N -4.487 116.134 120.570 0.085 0.000 3.171 136 I HA 0.386 4.555 4.170 -0.002 0.000 0.312 136 I C -1.629 174.507 176.117 0.033 0.000 1.402 136 I CA -0.814 60.568 61.300 0.135 0.000 0.926 136 I CB 1.930 40.086 38.000 0.260 0.000 1.320 136 I HN -0.353 nan 8.210 nan 0.000 0.522 137 S N 1.739 117.489 115.700 0.083 0.000 2.538 137 S HA 0.820 5.289 4.470 -0.002 0.000 0.288 137 S C -0.667 174.196 174.600 0.438 0.000 1.108 137 S CA -0.512 57.753 58.200 0.109 0.000 0.971 137 S CB 1.699 64.760 63.200 -0.232 0.000 1.041 137 S HN 0.492 nan 8.310 nan 0.000 0.483 138 I N 1.082 121.887 120.570 0.391 0.000 3.108 138 I HA 0.795 4.964 4.170 -0.002 0.000 0.312 138 I C -0.153 175.802 176.117 -0.269 0.000 1.095 138 I CA -0.704 60.719 61.300 0.205 0.000 1.000 138 I CB 2.550 40.666 38.000 0.193 0.000 1.229 138 I HN 0.561 nan 8.210 nan 0.000 0.454 139 T N 1.219 115.475 114.554 -0.496 0.000 2.893 139 T HA 0.223 4.571 4.350 -0.002 0.000 0.337 139 T C -1.661 172.804 174.700 -0.391 0.000 1.587 139 T CA -0.663 61.014 62.100 -0.705 0.000 1.066 139 T CB 1.443 69.367 68.868 -1.574 0.000 1.414 139 T HN 0.602 nan 8.240 nan 0.000 0.488 140 N N 2.119 120.653 118.700 -0.277 0.000 2.470 140 N HA 0.498 5.237 4.740 -0.002 0.000 0.268 140 N C 0.140 175.558 175.510 -0.154 0.000 1.136 140 N CA 0.044 52.996 53.050 -0.162 0.000 0.961 140 N CB 1.221 39.638 38.487 -0.117 0.000 1.067 140 N HN 0.871 nan 8.380 nan 0.000 0.468 141 A N 3.231 125.989 122.820 -0.104 0.000 2.546 141 A HA 0.312 4.631 4.320 -0.002 0.000 0.243 141 A C 0.180 177.741 177.584 -0.038 0.000 1.063 141 A CA 0.334 52.332 52.037 -0.064 0.000 0.757 141 A CB -0.108 18.871 19.000 -0.036 0.000 0.991 141 A HN 0.674 nan 8.150 nan 0.000 0.503 142 T N 1.547 116.095 114.554 -0.010 0.000 2.916 142 T HA 0.335 4.683 4.350 -0.002 0.000 0.292 142 T C 1.053 175.773 174.700 0.033 0.000 1.055 142 T CA -0.035 62.069 62.100 0.007 0.000 1.009 142 T CB 1.698 70.574 68.868 0.013 0.000 1.118 142 T HN 0.740 nan 8.240 nan 0.000 0.497 143 V N 1.094 121.026 119.914 0.031 0.000 2.970 143 V HA -0.039 4.080 4.120 -0.002 0.000 0.260 143 V C 1.830 177.959 176.094 0.058 0.000 1.100 143 V CA 1.756 64.081 62.300 0.041 0.000 1.122 143 V CB -0.566 31.275 31.823 0.030 0.000 0.721 143 V HN 0.848 nan 8.190 nan 0.000 0.483 144 E N -0.565 119.670 120.200 0.059 0.000 2.112 144 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 144 E C 1.709 178.379 176.600 0.117 0.000 0.979 144 E CA 1.160 57.605 56.400 0.074 0.000 0.814 144 E CB -0.096 29.641 29.700 0.062 0.000 0.762 144 E HN 0.602 nan 8.360 nan 0.000 0.460 145 D N 1.055 121.540 120.400 0.142 0.000 2.309 145 D HA -0.047 4.592 4.640 -0.002 0.000 0.212 145 D C 0.416 176.895 176.300 0.298 0.000 0.968 145 D CA 0.516 54.665 54.000 0.249 0.000 0.882 145 D CB -0.047 40.880 40.800 0.212 0.000 0.918 145 D HN -0.053 nan 8.370 nan 0.000 0.503 146 S N -0.354 115.463 115.700 0.194 0.000 2.563 146 S HA 0.419 4.888 4.470 -0.002 0.000 0.284 146 S C 0.793 175.506 174.600 0.187 0.000 1.331 146 S CA 0.403 58.716 58.200 0.189 0.000 1.047 146 S CB 1.323 64.593 63.200 0.116 0.000 0.859 146 S HN 0.482 nan 8.310 nan 0.000 0.514 147 G N 0.836 109.756 108.800 0.200 0.000 2.369 147 G HA2 0.297 4.256 3.960 -0.002 0.000 0.295 147 G HA3 0.297 4.256 3.960 -0.002 0.000 0.295 147 G C -0.620 174.370 174.900 0.150 0.000 1.298 147 G CA -0.361 44.806 45.100 0.111 0.000 0.940 147 G HN 0.939 nan 8.290 nan 0.000 0.536 148 T N -1.374 113.205 114.554 0.042 0.000 2.837 148 T HA 0.745 5.094 4.350 -0.002 0.000 0.285 148 T C -0.686 174.011 174.700 -0.005 0.000 0.984 148 T CA -0.312 61.853 62.100 0.110 0.000 1.049 148 T CB 1.085 70.010 68.868 0.096 0.000 0.947 148 T HN 0.608 nan 8.240 nan 0.000 0.472 149 Y N 1.989 122.372 120.300 0.138 0.000 2.602 149 Y HA 0.696 5.245 4.550 -0.002 0.000 0.330 149 Y C -0.449 175.577 175.900 0.211 0.000 1.114 149 Y CA -0.917 57.257 58.100 0.123 0.000 1.182 149 Y CB 1.893 40.391 38.460 0.063 0.000 1.305 149 Y HN 0.934 nan 8.280 nan 0.000 0.502 150 Y N -0.811 119.608 120.300 0.197 0.000 2.365 150 Y HA 0.499 5.048 4.550 -0.002 0.000 0.324 150 Y C -1.424 174.528 175.900 0.087 0.000 1.330 150 Y CA -2.106 56.046 58.100 0.087 0.000 1.271 150 Y CB -0.223 38.250 38.460 0.022 0.000 1.306 150 Y HN 0.841 nan 8.280 nan 0.000 0.451 151 c N 1.396 119.982 118.600 -0.024 0.000 2.505 151 c HA 1.053 5.622 4.570 -0.002 0.000 0.358 151 c C 0.250 174.365 174.090 0.041 0.000 1.226 151 c CA -0.001 56.222 56.329 -0.177 0.000 1.900 151 c CB 1.279 43.436 42.510 -0.589 0.000 2.306 151 c HN 1.390 nan 8.230 nan 0.000 0.512 152 T N -1.554 113.028 114.554 0.048 0.000 2.883 152 T HA 0.911 5.260 4.350 -0.002 0.000 0.296 152 T C -0.364 174.384 174.700 0.080 0.000 1.117 152 T CA 0.215 62.391 62.100 0.128 0.000 1.006 152 T CB 1.486 70.465 68.868 0.186 0.000 1.191 152 T HN 2.480 nan 8.240 nan 0.000 0.508 153 G N 0.392 109.266 108.800 0.123 0.000 2.411 153 G HA2 0.471 4.430 3.960 -0.002 0.000 0.295 153 G HA3 0.471 4.430 3.960 -0.002 0.000 0.295 153 G C -1.847 173.157 174.900 0.172 0.000 1.542 153 G CA -1.034 44.137 45.100 0.118 0.000 0.814 153 G HN 0.842 nan 8.290 nan 0.000 0.557 154 K N 0.366 120.870 120.400 0.173 0.000 2.201 154 K HA 0.682 5.001 4.320 -0.002 0.000 0.278 154 K C -0.609 176.117 176.600 0.210 0.000 1.027 154 K CA -0.535 55.868 56.287 0.193 0.000 0.909 154 K CB 1.390 33.985 32.500 0.157 0.000 1.062 154 K HN 0.327 nan 8.250 nan 0.000 0.465 155 V N 5.222 125.274 119.914 0.229 0.000 2.540 155 V HA 0.301 4.420 4.120 -0.002 0.000 0.302 155 V C 0.050 176.246 176.094 0.170 0.000 1.035 155 V CA -0.782 61.580 62.300 0.104 0.000 0.873 155 V CB 0.614 32.515 31.823 0.131 0.000 0.992 155 V HN 1.229 nan 8.190 nan 0.000 0.428 156 W N 1.375 122.721 121.300 0.076 0.000 1.624 156 W HA -0.348 4.311 4.660 -0.002 0.000 0.298 156 W C 1.652 178.180 176.519 0.015 0.000 1.840 156 W CA 1.971 59.321 57.345 0.009 0.000 2.214 156 W CB -0.752 28.692 29.460 -0.026 0.000 0.951 156 W HN 0.581 nan 8.180 nan 0.000 0.450 157 Q N -1.785 118.191 119.800 0.294 0.000 1.842 157 Q HA 0.322 4.661 4.340 -0.002 0.000 0.180 157 Q C -0.065 176.001 176.000 0.110 0.000 0.751 157 Q CA 0.446 56.338 55.803 0.149 0.000 0.861 157 Q CB 0.414 29.216 28.738 0.106 0.000 1.223 157 Q HN 0.308 nan 8.270 nan 0.000 0.401 158 L N 0.981 122.299 121.223 0.158 0.000 2.332 158 L HA 0.598 4.936 4.340 -0.002 0.000 0.269 158 L C -0.263 176.653 176.870 0.076 0.000 1.016 158 L CA -0.953 53.927 54.840 0.066 0.000 0.809 158 L CB 1.020 43.091 42.059 0.020 0.000 1.280 158 L HN -0.173 nan 8.230 nan 0.000 0.447 159 D N 0.306 120.648 120.400 -0.097 0.000 2.381 159 D HA 0.417 5.056 4.640 -0.002 0.000 0.235 159 D C -0.861 175.292 176.300 -0.245 0.000 1.068 159 D CA -0.122 53.848 54.000 -0.050 0.000 0.832 159 D CB 1.745 42.520 40.800 -0.041 0.000 1.101 159 D HN 0.239 nan 8.370 nan 0.000 0.515 160 Y N 0.637 120.941 120.300 0.007 0.000 2.618 160 Y HA 0.413 4.962 4.550 -0.002 0.000 0.326 160 Y C 0.734 176.661 175.900 0.045 0.000 1.168 160 Y CA -0.865 57.239 58.100 0.006 0.000 1.269 160 Y CB 1.355 39.837 38.460 0.038 0.000 1.388 160 Y HN 0.302 nan 8.280 nan 0.000 0.528 161 E N -0.067 120.272 120.200 0.232 0.000 2.366 161 E HA 0.508 4.857 4.350 -0.002 0.000 0.278 161 E C -1.585 175.137 176.600 0.203 0.000 0.923 161 E CA -0.759 55.748 56.400 0.177 0.000 0.761 161 E CB 1.614 31.346 29.700 0.052 0.000 1.231 161 E HN 0.603 nan 8.360 nan 0.000 0.443 162 S N 2.570 118.395 115.700 0.208 0.000 2.707 162 S HA 0.390 4.859 4.470 -0.002 0.000 0.276 162 S C 0.058 174.742 174.600 0.141 0.000 1.179 162 S CA -0.956 57.349 58.200 0.176 0.000 0.992 162 S CB 1.157 64.429 63.200 0.121 0.000 1.030 162 S HN 0.537 nan 8.310 nan 0.000 0.554 163 E N 2.812 123.095 120.200 0.137 0.000 2.344 163 E HA 0.250 4.599 4.350 -0.002 0.000 0.270 163 E C -1.902 174.769 176.600 0.118 0.000 1.021 163 E CA -1.686 54.787 56.400 0.121 0.000 0.887 163 E CB 0.273 30.088 29.700 0.192 0.000 0.997 163 E HN 0.491 nan 8.360 nan 0.000 0.429 164 P HA 0.030 nan 4.420 nan 0.000 0.271 164 P C -0.493 176.896 177.300 0.149 0.000 1.238 164 P CA -0.340 62.845 63.100 0.141 0.000 0.794 164 P CB 0.707 32.442 31.700 0.059 0.000 0.959 165 L N 1.157 122.492 121.223 0.185 0.000 2.422 165 L HA 0.473 4.812 4.340 -0.002 0.000 0.264 165 L C -1.077 175.909 176.870 0.193 0.000 0.984 165 L CA -0.751 54.188 54.840 0.164 0.000 0.819 165 L CB 1.663 43.808 42.059 0.143 0.000 1.330 165 L HN 0.218 nan 8.230 nan 0.000 0.410 166 N N 4.217 123.007 118.700 0.151 0.000 2.444 166 N HA 0.653 5.392 4.740 -0.002 0.000 0.262 166 N C -1.164 174.435 175.510 0.147 0.000 0.974 166 N CA -0.142 52.999 53.050 0.151 0.000 0.933 166 N CB 1.305 39.853 38.487 0.102 0.000 1.137 166 N HN 0.482 nan 8.380 nan 0.000 0.498 167 I N 1.507 122.199 120.570 0.205 0.000 2.433 167 I HA 0.357 4.526 4.170 -0.002 0.000 0.292 167 I C -0.319 175.892 176.117 0.156 0.000 1.001 167 I CA -0.480 60.917 61.300 0.163 0.000 1.119 167 I CB 1.887 39.982 38.000 0.158 0.000 1.289 167 I HN 0.315 nan 8.210 nan 0.000 0.438 168 T N 5.404 120.018 114.554 0.100 0.000 2.824 168 T HA 0.383 4.732 4.350 -0.002 0.000 0.282 168 T C -0.300 174.439 174.700 0.066 0.000 0.993 168 T CA -0.451 61.700 62.100 0.085 0.000 0.967 168 T CB 1.863 70.769 68.868 0.063 0.000 0.960 168 T HN 0.192 nan 8.240 nan 0.000 0.441 169 V N 2.591 122.545 119.914 0.068 0.000 2.240 169 V HA 0.169 4.288 4.120 -0.002 0.000 0.265 169 V C 0.488 176.603 176.094 0.036 0.000 1.073 169 V CA -1.031 61.297 62.300 0.047 0.000 0.857 169 V CB -0.244 31.611 31.823 0.054 0.000 1.114 169 V HN 1.060 nan 8.190 nan 0.000 0.469 170 C N 5.326 124.643 119.300 0.029 0.000 2.638 170 C HA 0.088 4.546 4.460 -0.002 0.000 0.400 170 C C 1.346 176.346 174.990 0.017 0.000 1.421 170 C CA -0.229 58.803 59.018 0.023 0.000 1.492 170 C CB -1.352 26.401 27.740 0.020 0.000 2.372 170 C HN 0.876 nan 8.230 nan 0.000 0.618 171 K N 0.000 120.411 120.400 0.018 0.000 2.780 171 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 171 K CA 0.000 56.295 56.287 0.013 0.000 0.838 171 K CB 0.000 32.508 32.500 0.014 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543