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 2wwn_1_B DATA FIRST_RESID 6 DATA SEQUENCE KASMTVKINE SLPQGNGKAL GTVTVTETAY GLLFTPHLTG LAPGIHGFHL DATA SEQUENCE HEKPScAPGM KDGKAVPALA AGGHLDPNKT GVHLGPYNDK GHLGDLPGLV DATA SEQUENCE VNADGTATYP VLAPRLKSLS EVKQHALMIH AGGDNYSDHP MPLGGGGARM DATA SEQUENCE AcGVIE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.588 176.600 -0.020 0.000 0.988 6 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 6 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 7 A N 1.586 124.390 122.820 -0.026 0.000 2.666 7 A HA 0.627 4.946 4.320 -0.000 0.000 0.301 7 A C 0.449 178.010 177.584 -0.039 0.000 1.470 7 A CA 0.545 52.564 52.037 -0.030 0.000 1.159 7 A CB -0.432 18.549 19.000 -0.032 0.000 1.116 7 A HN 1.706 nan 8.150 nan 0.000 0.548 8 S N 3.003 118.683 115.700 -0.033 0.000 2.549 8 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 8 S C -0.531 174.052 174.600 -0.029 0.000 1.109 8 S CA -0.539 57.638 58.200 -0.038 0.000 0.905 8 S CB 1.058 64.242 63.200 -0.026 0.000 1.081 8 S HN 1.169 nan 8.310 nan 0.000 0.477 9 M N 1.665 121.245 119.600 -0.033 0.000 2.716 9 M HA 0.701 5.181 4.480 -0.000 0.000 0.278 9 M C -1.357 174.944 176.300 0.002 0.000 1.281 9 M CA -0.567 54.724 55.300 -0.015 0.000 0.814 9 M CB 1.653 34.244 32.600 -0.016 0.000 1.719 9 M HN 0.448 nan 8.290 nan 0.000 0.457 10 T N 1.080 115.644 114.554 0.017 0.000 2.876 10 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 10 T C -1.402 173.329 174.700 0.052 0.000 1.014 10 T CA -0.505 61.619 62.100 0.041 0.000 0.986 10 T CB 1.975 70.862 68.868 0.031 0.000 1.021 10 T HN 0.515 nan 8.240 nan 0.000 0.458 11 V N 4.161 124.123 119.914 0.081 0.000 2.483 11 V HA 0.463 4.582 4.120 -0.000 0.000 0.297 11 V C -0.040 176.106 176.094 0.087 0.000 1.027 11 V CA -1.103 61.248 62.300 0.086 0.000 0.855 11 V CB 1.763 33.656 31.823 0.117 0.000 0.995 11 V HN 0.588 nan 8.190 nan 0.000 0.424 12 K N 4.547 124.984 120.400 0.062 0.000 2.368 12 K HA 0.388 4.708 4.320 -0.000 0.000 0.282 12 K C -0.694 175.940 176.600 0.056 0.000 1.035 12 K CA -0.261 56.057 56.287 0.052 0.000 0.973 12 K CB 0.676 33.196 32.500 0.033 0.000 0.957 12 K HN 0.450 nan 8.250 nan 0.000 0.474 13 I N 4.209 124.813 120.570 0.056 0.000 2.404 13 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 13 I C 0.075 176.206 176.117 0.024 0.000 0.992 13 I CA -0.745 60.584 61.300 0.049 0.000 1.149 13 I CB 1.461 39.499 38.000 0.063 0.000 1.315 13 I HN 0.429 nan 8.210 nan 0.000 0.446 14 N N 4.243 122.950 118.700 0.012 0.000 2.272 14 N HA 0.266 5.006 4.740 -0.000 0.000 0.305 14 N C -0.375 175.127 175.510 -0.013 0.000 1.103 14 N CA -0.677 52.373 53.050 -0.000 0.000 0.791 14 N CB 2.125 40.612 38.487 -0.001 0.000 1.356 14 N HN 0.511 nan 8.380 nan 0.000 0.486 15 E N 0.055 120.245 120.200 -0.017 0.000 2.437 15 E HA 0.035 4.384 4.350 -0.000 0.000 0.263 15 E C -0.612 175.971 176.600 -0.027 0.000 1.030 15 E CA 0.544 56.928 56.400 -0.026 0.000 0.934 15 E CB 0.509 30.196 29.700 -0.021 0.000 0.943 15 E HN 0.315 nan 8.360 nan 0.000 0.444 16 S N 3.804 119.482 115.700 -0.036 0.000 2.520 16 S HA 0.340 4.810 4.470 -0.000 0.000 0.324 16 S C -0.508 174.074 174.600 -0.029 0.000 1.069 16 S CA -0.613 57.564 58.200 -0.038 0.000 1.121 16 S CB 0.209 63.373 63.200 -0.059 0.000 0.971 16 S HN 0.327 nan 8.310 nan 0.000 0.463 17 L N 3.681 124.891 121.223 -0.022 0.000 2.332 17 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 17 L C -1.702 175.160 176.870 -0.013 0.000 1.016 17 L CA -2.637 52.194 54.840 -0.015 0.000 0.809 17 L CB 0.911 42.964 42.059 -0.011 0.000 1.280 17 L HN 0.261 nan 8.230 nan 0.000 0.447 18 P HA -0.143 nan 4.420 nan 0.000 0.220 18 P C 0.689 177.985 177.300 -0.007 0.000 1.148 18 P CA 1.123 64.219 63.100 -0.007 0.000 0.803 18 P CB 0.257 31.954 31.700 -0.004 0.000 0.782 19 Q N -1.737 118.059 119.800 -0.006 0.000 2.250 19 Q HA 0.312 4.651 4.340 -0.000 0.000 0.200 19 Q C 1.491 177.488 176.000 -0.006 0.000 0.941 19 Q CA 1.213 57.013 55.803 -0.005 0.000 0.872 19 Q CB -0.243 28.493 28.738 -0.004 0.000 0.965 19 Q HN 0.234 nan 8.270 nan 0.000 0.480 20 G N -0.578 108.217 108.800 -0.008 0.000 2.307 20 G HA2 0.035 3.995 3.960 -0.000 0.000 0.077 20 G HA3 0.035 3.995 3.960 -0.000 0.000 0.077 20 G C -1.283 173.610 174.900 -0.012 0.000 0.867 20 G CA -0.670 44.424 45.100 -0.009 0.000 1.246 20 G HN 0.026 nan 8.290 nan 0.000 0.489 21 N N 0.968 119.662 118.700 -0.009 0.000 2.372 21 N HA 0.633 5.373 4.740 -0.000 0.000 0.285 21 N C 0.532 176.037 175.510 -0.009 0.000 1.008 21 N CA 0.415 53.459 53.050 -0.010 0.000 0.880 21 N CB 1.745 40.228 38.487 -0.007 0.000 1.239 21 N HN 0.719 nan 8.380 nan 0.000 0.484 22 G N 0.258 109.051 108.800 -0.011 0.000 2.504 22 G HA2 0.461 4.421 3.960 -0.000 0.000 0.257 22 G HA3 0.461 4.421 3.960 -0.000 0.000 0.257 22 G C 0.156 175.051 174.900 -0.007 0.000 1.451 22 G CA -0.247 44.847 45.100 -0.010 0.000 1.059 22 G HN 0.694 nan 8.290 nan 0.000 0.550 23 K N -1.295 119.101 120.400 -0.007 0.000 2.187 23 K HA 0.651 4.971 4.320 -0.000 0.000 0.247 23 K C 0.490 177.088 176.600 -0.003 0.000 1.019 23 K CA 0.099 56.383 56.287 -0.004 0.000 0.893 23 K CB -0.105 32.393 32.500 -0.004 0.000 1.025 23 K HN 1.519 nan 8.250 nan 0.000 0.500 24 A N 0.849 123.670 122.820 0.001 0.000 2.409 24 A HA 0.500 4.820 4.320 -0.000 0.000 0.267 24 A C 0.789 178.376 177.584 0.006 0.000 1.127 24 A CA -0.409 51.631 52.037 0.005 0.000 0.795 24 A CB -0.207 18.798 19.000 0.008 0.000 1.061 24 A HN 0.711 nan 8.150 nan 0.000 0.502 25 L N 2.686 123.913 121.223 0.007 0.000 2.640 25 L HA 0.369 4.709 4.340 -0.000 0.000 0.230 25 L C 1.280 178.162 176.870 0.020 0.000 1.123 25 L CA 0.661 55.504 54.840 0.005 0.000 0.900 25 L CB -0.658 41.395 42.059 -0.009 0.000 1.146 25 L HN 1.112 nan 8.230 nan 0.000 0.484 26 G N 0.442 109.261 108.800 0.031 0.000 2.341 26 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.196 26 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.196 26 G C -0.342 174.600 174.900 0.070 0.000 1.231 26 G CA -0.235 44.896 45.100 0.052 0.000 1.155 26 G HN 0.171 nan 8.290 nan 0.000 0.529 27 T N -3.446 111.175 114.554 0.113 0.000 2.804 27 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 27 T C -1.154 173.659 174.700 0.188 0.000 1.099 27 T CA -0.130 62.050 62.100 0.133 0.000 1.011 27 T CB 2.010 70.946 68.868 0.113 0.000 1.291 27 T HN 1.703 nan 8.240 nan 0.000 0.523 28 V N 1.096 121.130 119.914 0.200 0.000 2.668 28 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 28 V C -0.267 175.949 176.094 0.205 0.000 1.071 28 V CA -0.786 61.654 62.300 0.233 0.000 0.894 28 V CB 2.071 34.085 31.823 0.319 0.000 1.008 28 V HN 1.163 nan 8.190 nan 0.000 0.425 29 T N 4.333 119.005 114.554 0.197 0.000 2.817 29 T HA 0.523 4.872 4.350 -0.000 0.000 0.293 29 T C -0.179 174.520 174.700 -0.001 0.000 0.964 29 T CA -0.273 61.894 62.100 0.111 0.000 1.085 29 T CB 1.339 70.294 68.868 0.145 0.000 0.921 29 T HN 0.384 nan 8.240 nan 0.000 0.502 30 V N 4.306 124.163 119.914 -0.094 0.000 2.357 30 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 30 V C 0.210 176.176 176.094 -0.214 0.000 1.018 30 V CA -0.669 61.443 62.300 -0.314 0.000 0.841 30 V CB 1.456 33.045 31.823 -0.390 0.000 0.991 30 V HN 0.975 nan 8.190 nan 0.000 0.437 31 T N 4.022 118.445 114.554 -0.219 0.000 2.861 31 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 31 T C -0.431 174.201 174.700 -0.114 0.000 1.003 31 T CA -0.657 61.371 62.100 -0.120 0.000 0.977 31 T CB 1.632 70.463 68.868 -0.062 0.000 0.996 31 T HN 0.702 nan 8.240 nan 0.000 0.448 32 E N 2.181 122.333 120.200 -0.080 0.000 2.289 32 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 32 E C 0.432 177.006 176.600 -0.043 0.000 1.032 32 E CA -0.445 55.919 56.400 -0.061 0.000 0.854 32 E CB 0.839 30.508 29.700 -0.053 0.000 1.046 32 E HN 0.697 nan 8.360 nan 0.000 0.409 33 T N -1.394 113.141 114.554 -0.031 0.000 2.858 33 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 33 T C 0.780 175.419 174.700 -0.103 0.000 1.052 33 T CA -0.404 61.679 62.100 -0.028 0.000 1.009 33 T CB 1.475 70.374 68.868 0.053 0.000 1.241 33 T HN 0.316 nan 8.240 nan 0.000 0.542 34 A N -0.528 122.154 122.820 -0.230 0.000 2.248 34 A HA 0.194 4.514 4.320 -0.000 0.000 0.210 34 A C 0.789 177.931 177.584 -0.737 0.000 1.174 34 A CA 0.640 52.372 52.037 -0.509 0.000 0.750 34 A CB -1.002 17.581 19.000 -0.697 0.000 0.780 34 A HN 0.809 nan 8.150 nan 0.000 0.478 35 Y N -1.415 118.890 120.300 0.009 0.000 2.588 35 Y HA 0.457 5.007 4.550 -0.000 0.000 0.247 35 Y C 1.190 177.108 175.900 0.029 0.000 1.157 35 Y CA -0.086 58.025 58.100 0.018 0.000 1.215 35 Y CB 0.399 38.871 38.460 0.020 0.000 1.245 35 Y HN 0.430 nan 8.280 nan 0.000 0.534 36 G N 0.057 108.912 108.800 0.092 0.000 2.353 36 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.615 36 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.615 36 G C -1.392 173.541 174.900 0.055 0.000 1.280 36 G CA -1.260 43.886 45.100 0.077 0.000 1.000 36 G HN 0.004 nan 8.290 nan 0.000 0.516 37 L N 0.183 121.434 121.223 0.046 0.000 2.410 37 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 37 L C 0.276 177.140 176.870 -0.010 0.000 1.144 37 L CA -0.518 54.289 54.840 -0.055 0.000 0.863 37 L CB 0.992 42.969 42.059 -0.136 0.000 1.140 37 L HN 0.542 nan 8.230 nan 0.000 0.463 38 L N 4.515 125.679 121.223 -0.098 0.000 2.272 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.289 38 L C -0.835 175.973 176.870 -0.103 0.000 1.032 38 L CA 0.200 55.045 54.840 0.008 0.000 0.810 38 L CB 0.866 42.934 42.059 0.014 0.000 1.205 38 L HN 0.175 nan 8.230 nan 0.000 0.422 39 F N 3.402 123.397 119.950 0.075 0.000 2.335 39 F HA 0.376 4.903 4.527 -0.000 0.000 0.365 39 F C 0.637 176.478 175.800 0.069 0.000 1.122 39 F CA -0.392 57.678 58.000 0.117 0.000 1.151 39 F CB 0.897 40.045 39.000 0.247 0.000 1.282 39 F HN 0.365 nan 8.300 nan 0.000 0.513 40 T N 5.702 120.328 114.554 0.121 0.000 2.762 40 T HA 0.304 4.653 4.350 -0.000 0.000 0.303 40 T C -2.503 172.133 174.700 -0.108 0.000 0.977 40 T CA -1.547 60.542 62.100 -0.018 0.000 0.961 40 T CB 0.708 69.548 68.868 -0.048 0.000 0.944 40 T HN 0.124 nan 8.240 nan 0.000 0.481 41 P HA 0.294 nan 4.420 nan 0.000 0.277 41 P C -0.288 176.768 177.300 -0.406 0.000 1.240 41 P CA -0.539 62.474 63.100 -0.145 0.000 0.798 41 P CB 0.610 32.242 31.700 -0.113 0.000 0.979 42 H N 1.469 120.563 119.070 0.040 0.000 2.716 42 H HA 0.319 4.875 4.556 -0.000 0.000 0.230 42 H C -0.271 175.066 175.328 0.016 0.000 1.401 42 H CA -0.120 55.944 56.048 0.027 0.000 1.168 42 H CB -0.025 29.755 29.762 0.029 0.000 1.935 42 H HN 0.230 nan 8.280 nan 0.000 0.538 43 L N 0.114 121.373 121.223 0.059 0.000 2.358 43 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 43 L C 0.689 177.567 176.870 0.013 0.000 1.032 43 L CA -0.470 54.386 54.840 0.027 0.000 0.805 43 L CB 2.091 44.137 42.059 -0.021 0.000 1.253 43 L HN 0.059 nan 8.230 nan 0.000 0.452 44 T N -0.748 113.808 114.554 0.002 0.000 2.864 44 T HA 0.549 4.899 4.350 -0.000 0.000 0.299 44 T C 0.200 174.890 174.700 -0.017 0.000 1.166 44 T CA 0.228 62.328 62.100 -0.001 0.000 1.007 44 T CB 1.572 70.446 68.868 0.011 0.000 1.219 44 T HN 0.947 nan 8.240 nan 0.000 0.506 45 G N 1.471 110.263 108.800 -0.014 0.000 2.221 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.265 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.265 45 G C -0.190 174.688 174.900 -0.036 0.000 1.041 45 G CA 0.672 45.761 45.100 -0.019 0.000 0.807 45 G HN 0.645 nan 8.290 nan 0.000 0.502 46 L N -0.465 120.729 121.223 -0.048 0.000 2.313 46 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 46 L C 1.013 177.876 176.870 -0.012 0.000 1.010 46 L CA -0.873 53.915 54.840 -0.086 0.000 0.814 46 L CB 1.721 43.670 42.059 -0.183 0.000 1.304 46 L HN 0.263 nan 8.230 nan 0.000 0.441 47 A N 1.960 124.806 122.820 0.043 0.000 2.488 47 A HA 0.448 4.768 4.320 -0.000 0.000 0.249 47 A C -2.353 175.368 177.584 0.228 0.000 1.083 47 A CA -1.023 51.105 52.037 0.153 0.000 0.768 47 A CB -0.605 18.521 19.000 0.210 0.000 1.017 47 A HN 0.353 nan 8.150 nan 0.000 0.496 48 P HA 0.433 nan 4.420 nan 0.000 0.268 48 P C 0.704 178.012 177.300 0.014 0.000 1.205 48 P CA 1.357 64.490 63.100 0.055 0.000 0.771 48 P CB 0.848 32.557 31.700 0.016 0.000 0.858 49 G N 1.846 110.634 108.800 -0.020 0.000 2.298 49 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.309 49 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.309 49 G C -1.526 173.291 174.900 -0.137 0.000 1.279 49 G CA -0.848 44.186 45.100 -0.110 0.000 1.042 49 G HN 0.439 nan 8.290 nan 0.000 0.480 50 I N 1.839 122.279 120.570 -0.216 0.000 2.339 50 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 50 I C -0.156 175.810 176.117 -0.251 0.000 0.994 50 I CA -0.704 60.500 61.300 -0.160 0.000 1.191 50 I CB 1.374 39.306 38.000 -0.113 0.000 1.343 50 I HN 0.369 nan 8.210 nan 0.000 0.458 51 H N 4.221 123.269 119.070 -0.038 0.000 2.469 51 H HA 0.288 4.843 4.556 -0.001 0.000 0.342 51 H C 0.287 175.629 175.328 0.024 0.000 1.115 51 H CA -0.621 55.423 56.048 -0.006 0.000 1.204 51 H CB 2.149 31.894 29.762 -0.028 0.000 1.492 51 H HN 0.759 nan 8.280 nan 0.000 0.499 52 G N 1.968 110.876 108.800 0.181 0.000 2.225 52 G HA2 0.063 4.023 3.960 -0.000 0.000 0.245 52 G HA3 0.063 4.023 3.960 -0.000 0.000 0.245 52 G C -0.856 174.028 174.900 -0.027 0.000 1.249 52 G CA 0.197 45.335 45.100 0.064 0.000 0.919 52 G HN 0.364 nan 8.290 nan 0.000 0.486 53 F N 3.523 123.113 119.950 -0.600 0.000 2.771 53 F HA 0.443 4.970 4.527 0.000 0.000 0.365 53 F C -0.359 175.148 175.800 -0.487 0.000 1.169 53 F CA -1.312 56.450 58.000 -0.397 0.000 1.093 53 F CB 0.855 39.740 39.000 -0.193 0.000 1.363 53 F HN 0.624 nan 8.300 nan 0.000 0.496 54 H N 4.116 123.150 119.070 -0.060 0.000 2.821 54 H HA 0.593 5.149 4.556 -0.000 0.000 0.373 54 H C -1.011 174.228 175.328 -0.148 0.000 1.165 54 H CA -1.169 54.753 56.048 -0.209 0.000 1.154 54 H CB 2.211 31.792 29.762 -0.301 0.000 1.765 54 H HN 0.355 nan 8.280 nan 0.000 0.549 55 L N 3.030 124.200 121.223 -0.088 0.000 2.265 55 L HA 0.264 4.604 4.340 -0.000 0.000 0.288 55 L C 0.101 177.004 176.870 0.056 0.000 1.058 55 L CA -0.262 54.571 54.840 -0.011 0.000 0.809 55 L CB 0.308 42.309 42.059 -0.097 0.000 1.179 55 L HN 0.556 nan 8.230 nan 0.000 0.429 56 H N 2.129 121.234 119.070 0.059 0.000 2.525 56 H HA 0.173 4.729 4.556 0.000 0.000 0.340 56 H C 0.223 175.606 175.328 0.093 0.000 1.168 56 H CA -0.686 55.422 56.048 0.099 0.000 1.247 56 H CB 2.106 31.946 29.762 0.130 0.000 1.568 56 H HN 0.651 nan 8.280 nan 0.000 0.536 57 E N 1.834 122.133 120.200 0.165 0.000 2.013 57 E HA -0.151 4.199 4.350 -0.000 0.000 0.202 57 E C -0.072 176.732 176.600 0.341 0.000 1.018 57 E CA 1.245 57.764 56.400 0.199 0.000 0.834 57 E CB 0.102 29.865 29.700 0.106 0.000 0.770 57 E HN 0.392 nan 8.360 nan 0.000 0.459 58 K N 1.609 122.131 120.400 0.203 0.000 2.249 58 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 58 K C -2.430 174.230 176.600 0.101 0.000 1.033 58 K CA -1.706 54.657 56.287 0.126 0.000 0.946 58 K CB 0.889 33.437 32.500 0.080 0.000 1.005 58 K HN -0.081 nan 8.250 nan 0.000 0.469 59 P HA 0.044 nan 4.420 nan 0.000 0.230 59 P C -1.093 176.217 177.300 0.016 0.000 1.791 59 P CA 0.081 63.188 63.100 0.013 0.000 1.020 59 P CB 0.310 31.986 31.700 -0.038 0.000 1.977 60 S N 0.390 116.106 115.700 0.027 0.000 2.537 60 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 60 S C -0.209 174.391 174.600 0.001 0.000 1.148 60 S CA -0.430 57.777 58.200 0.012 0.000 0.868 60 S CB 0.672 63.878 63.200 0.010 0.000 1.115 60 S HN 0.181 nan 8.310 nan 0.000 0.461 61 c N 3.465 122.060 118.600 -0.009 0.000 2.976 61 c HA 0.699 5.269 4.570 -0.000 0.000 0.274 61 c C 1.168 175.243 174.090 -0.024 0.000 1.487 61 c CA -0.065 56.249 56.329 -0.025 0.000 1.789 61 c CB -1.425 41.072 42.510 -0.023 0.000 2.771 61 c HN 0.868 nan 8.230 nan 0.000 0.551 62 A N 2.146 124.957 122.820 -0.015 0.000 2.332 62 A HA 0.630 4.950 4.320 -0.000 0.000 0.258 62 A C -2.426 175.149 177.584 -0.015 0.000 1.087 62 A CA -0.717 51.312 52.037 -0.012 0.000 0.802 62 A CB 0.001 18.997 19.000 -0.006 0.000 1.042 62 A HN 0.236 nan 8.150 nan 0.000 0.489 63 P HA 0.428 nan 4.420 nan 0.000 0.272 63 P C 0.250 177.546 177.300 -0.006 0.000 1.240 63 P CA 0.173 63.266 63.100 -0.011 0.000 0.791 63 P CB 0.878 32.573 31.700 -0.009 0.000 0.978 64 G N 0.382 109.179 108.800 -0.004 0.000 2.798 64 G HA2 0.655 4.615 3.960 -0.000 0.000 0.286 64 G HA3 0.655 4.615 3.960 -0.000 0.000 0.286 64 G C -1.486 173.415 174.900 0.001 0.000 1.389 64 G CA -0.583 44.517 45.100 0.000 0.000 0.894 64 G HN 0.229 nan 8.290 nan 0.000 0.488 65 M N 0.614 120.216 119.600 0.003 0.000 2.268 65 M HA 0.662 5.141 4.480 -0.000 0.000 0.344 65 M C -0.047 176.255 176.300 0.004 0.000 1.106 65 M CA -1.058 54.243 55.300 0.003 0.000 1.010 65 M CB 0.676 33.277 32.600 0.003 0.000 1.649 65 M HN 0.768 nan 8.290 nan 0.000 0.443 66 K N 0.081 120.484 120.400 0.004 0.000 2.615 66 K HA 0.580 4.900 4.320 -0.000 0.000 0.249 66 K C 0.123 176.726 176.600 0.004 0.000 0.977 66 K CA 0.045 56.335 56.287 0.005 0.000 0.833 66 K CB -0.070 32.434 32.500 0.007 0.000 1.208 66 K HN 0.961 nan 8.250 nan 0.000 0.443 67 D N 0.252 120.655 120.400 0.004 0.000 2.911 67 D HA 0.161 4.801 4.640 -0.000 0.000 0.227 67 D C 1.941 178.243 176.300 0.003 0.000 1.164 67 D CA 2.630 56.632 54.000 0.003 0.000 0.782 67 D CB -1.939 38.863 40.800 0.003 0.000 1.094 67 D HN 2.532 nan 8.370 nan 0.000 0.425 68 G N -3.403 105.399 108.800 0.003 0.000 2.217 68 G HA2 0.328 4.288 3.960 -0.000 0.000 0.246 68 G HA3 0.328 4.288 3.960 -0.000 0.000 0.246 68 G C 0.796 175.697 174.900 0.002 0.000 0.990 68 G CA 1.770 46.872 45.100 0.002 0.000 0.627 68 G HN 2.145 nan 8.290 nan 0.000 0.522 69 K N -0.050 120.351 120.400 0.003 0.000 2.106 69 K HA 0.978 5.298 4.320 -0.000 0.000 0.246 69 K C 0.281 176.883 176.600 0.002 0.000 0.987 69 K CA 0.357 56.646 56.287 0.003 0.000 0.904 69 K CB 1.156 33.658 32.500 0.004 0.000 1.071 69 K HN 1.887 nan 8.250 nan 0.000 0.453 70 A N 0.942 123.763 122.820 0.002 0.000 2.309 70 A HA 0.558 4.878 4.320 -0.000 0.000 0.290 70 A C -0.460 177.124 177.584 0.001 0.000 1.206 70 A CA -0.373 51.664 52.037 0.000 0.000 0.850 70 A CB -0.054 18.946 19.000 -0.001 0.000 1.118 70 A HN 0.700 nan 8.150 nan 0.000 0.523 71 V N 5.790 125.704 119.914 -0.000 0.000 2.378 71 V HA 0.296 4.416 4.120 -0.000 0.000 0.288 71 V C -2.390 173.699 176.094 -0.008 0.000 1.016 71 V CA -1.800 60.500 62.300 -0.000 0.000 0.840 71 V CB 1.511 33.337 31.823 0.005 0.000 0.994 71 V HN 0.748 nan 8.190 nan 0.000 0.431 72 P HA 0.117 nan 4.420 nan 0.000 0.262 72 P C 0.623 177.897 177.300 -0.044 0.000 1.182 72 P CA 0.888 63.972 63.100 -0.027 0.000 0.761 72 P CB 0.619 32.302 31.700 -0.029 0.000 0.795 73 A N 2.400 125.190 122.820 -0.049 0.000 2.816 73 A HA -0.235 4.085 4.320 -0.000 0.000 0.270 73 A C 1.199 178.743 177.584 -0.067 0.000 1.413 73 A CA 0.957 52.951 52.037 -0.070 0.000 0.866 73 A CB -2.411 16.518 19.000 -0.118 0.000 1.032 73 A HN 0.541 nan 8.150 nan 0.000 0.642 74 L N -0.953 120.251 121.223 -0.032 0.000 2.201 74 L HA 0.172 4.512 4.340 -0.000 0.000 0.212 74 L C 2.513 179.385 176.870 0.002 0.000 1.105 74 L CA 2.698 57.532 54.840 -0.010 0.000 0.775 74 L CB -0.693 41.366 42.059 0.001 0.000 0.913 74 L HN 0.896 nan 8.230 nan 0.000 0.440 75 A N -0.807 122.011 122.820 -0.002 0.000 2.225 75 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 75 A C 2.274 179.872 177.584 0.023 0.000 1.164 75 A CA 1.145 53.188 52.037 0.010 0.000 0.710 75 A CB -0.857 18.145 19.000 0.004 0.000 0.780 75 A HN 0.497 nan 8.150 nan 0.000 0.473 76 A N -1.213 121.617 122.820 0.017 0.000 2.167 76 A HA 0.435 4.755 4.320 -0.000 0.000 0.214 76 A C 1.668 179.334 177.584 0.137 0.000 1.151 76 A CA 1.326 53.394 52.037 0.052 0.000 0.735 76 A CB -1.011 17.970 19.000 -0.031 0.000 0.802 76 A HN 2.022 nan 8.150 nan 0.000 0.467 77 G N -1.781 107.089 108.800 0.117 0.000 2.645 77 G HA2 0.158 4.118 3.960 -0.000 0.000 0.239 77 G HA3 0.158 4.118 3.960 -0.000 0.000 0.239 77 G C 0.620 175.649 174.900 0.215 0.000 1.331 77 G CA -0.215 44.959 45.100 0.123 0.000 0.890 77 G HN 1.354 nan 8.290 nan 0.000 0.572 78 G N -1.909 106.921 108.800 0.050 0.000 2.531 78 G HA2 0.565 4.525 3.960 -0.000 0.000 0.253 78 G HA3 0.565 4.525 3.960 -0.000 0.000 0.253 78 G C 0.014 174.691 174.900 -0.372 0.000 1.439 78 G CA 0.027 45.029 45.100 -0.163 0.000 1.056 78 G HN 0.927 nan 8.290 nan 0.000 0.555 79 H N -1.037 117.653 119.070 -0.633 0.000 2.582 79 H HA 0.201 4.757 4.556 -0.000 0.000 0.345 79 H C 0.077 175.158 175.328 -0.411 0.000 1.104 79 H CA -1.094 54.531 56.048 -0.704 0.000 1.390 79 H CB 1.675 30.914 29.762 -0.871 0.000 1.461 79 H HN 0.217 nan 8.280 nan 0.000 0.551 80 L N 2.962 124.082 121.223 -0.173 0.000 2.628 80 L HA -0.067 4.273 4.340 -0.000 0.000 0.274 80 L C -0.087 176.737 176.870 -0.077 0.000 1.209 80 L CA 0.679 55.410 54.840 -0.182 0.000 0.930 80 L CB -0.185 41.680 42.059 -0.324 0.000 1.183 80 L HN 0.703 nan 8.230 nan 0.000 0.492 81 D N 5.510 125.894 120.400 -0.027 0.000 2.968 81 D HA 0.328 4.968 4.640 -0.000 0.000 0.301 81 D C -1.975 174.346 176.300 0.035 0.000 1.226 81 D CA -0.898 53.141 54.000 0.063 0.000 0.746 81 D CB 0.736 41.641 40.800 0.175 0.000 1.278 81 D HN 0.316 nan 8.370 nan 0.000 0.544 82 P HA -0.024 nan 4.420 nan 0.000 0.220 82 P C 0.808 178.119 177.300 0.017 0.000 1.148 82 P CA 0.755 63.865 63.100 0.016 0.000 0.803 82 P CB 0.349 32.056 31.700 0.011 0.000 0.782 83 N N -1.479 117.229 118.700 0.014 0.000 2.467 83 N HA -0.043 4.696 4.740 -0.000 0.000 0.184 83 N C -0.061 175.456 175.510 0.011 0.000 1.106 83 N CA 0.235 53.290 53.050 0.008 0.000 0.892 83 N CB -0.405 38.080 38.487 -0.004 0.000 0.969 83 N HN -0.200 nan 8.380 nan 0.000 0.454 84 K N -1.190 119.226 120.400 0.026 0.000 3.096 84 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 84 K C 1.284 177.894 176.600 0.016 0.000 1.043 84 K CA 1.035 57.340 56.287 0.030 0.000 0.758 84 K CB -3.136 29.377 32.500 0.021 0.000 1.260 84 K HN 0.749 nan 8.250 nan 0.000 0.481 85 T N -2.956 111.600 114.554 0.003 0.000 2.951 85 T HA 0.119 4.469 4.350 -0.000 0.000 0.268 85 T C 1.847 176.518 174.700 -0.048 0.000 1.073 85 T CA 1.302 63.378 62.100 -0.041 0.000 1.134 85 T CB -0.165 68.646 68.868 -0.095 0.000 0.884 85 T HN 1.986 nan 8.240 nan 0.000 0.479 86 G N 0.590 109.390 108.800 0.001 0.000 2.305 86 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.287 86 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.287 86 G C 0.015 174.885 174.900 -0.050 0.000 1.036 86 G CA 0.364 45.497 45.100 0.054 0.000 0.887 86 G HN 1.301 nan 8.290 nan 0.000 0.505 87 V N -0.855 118.834 119.914 -0.376 0.000 2.891 87 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 87 V C -0.480 175.199 176.094 -0.690 0.000 1.171 87 V CA -0.966 61.116 62.300 -0.363 0.000 0.943 87 V CB 2.023 33.744 31.823 -0.171 0.000 1.037 87 V HN 0.635 nan 8.190 nan 0.000 0.427 88 H N 6.000 124.873 119.070 -0.328 0.000 2.705 88 H HA 0.601 5.157 4.556 0.000 0.000 0.291 88 H C 0.119 175.421 175.328 -0.044 0.000 1.085 88 H CA 0.086 56.080 56.048 -0.090 0.000 1.357 88 H CB 1.142 30.995 29.762 0.151 0.000 1.419 88 H HN 0.607 nan 8.280 nan 0.000 0.462 89 L N 4.629 125.631 121.223 -0.369 0.000 3.410 89 L HA 0.349 4.689 4.340 -0.000 0.000 0.309 89 L C 0.798 177.512 176.870 -0.259 0.000 1.254 89 L CA 0.274 54.991 54.840 -0.205 0.000 1.048 89 L CB 0.327 42.302 42.059 -0.140 0.000 1.442 89 L HN 1.001 nan 8.230 nan 0.000 0.615 90 G N 1.093 109.601 108.800 -0.485 0.000 2.757 90 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.638 90 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.638 90 G C -2.517 171.999 174.900 -0.640 0.000 1.344 90 G CA -0.435 44.297 45.100 -0.614 0.000 0.855 90 G HN -0.008 nan 8.290 nan 0.000 0.537 91 P HA 0.124 nan 4.420 nan 0.000 0.233 91 P C 0.634 177.539 177.300 -0.659 0.000 1.167 91 P CA 1.368 63.963 63.100 -0.842 0.000 0.770 91 P CB -0.091 30.903 31.700 -1.177 0.000 0.837 92 Y N -2.412 117.748 120.300 -0.233 0.000 2.557 92 Y HA 0.339 4.889 4.550 -0.000 0.000 0.247 92 Y C 0.636 176.475 175.900 -0.101 0.000 1.164 92 Y CA -0.809 57.211 58.100 -0.133 0.000 1.218 92 Y CB 0.222 38.613 38.460 -0.114 0.000 1.210 92 Y HN -0.131 nan 8.280 nan 0.000 0.529 93 N N 0.873 119.547 118.700 -0.042 0.000 2.448 93 N HA 0.103 4.843 4.740 -0.000 0.000 0.279 93 N C -0.169 175.303 175.510 -0.063 0.000 1.025 93 N CA -0.233 52.795 53.050 -0.037 0.000 0.898 93 N CB 1.090 39.548 38.487 -0.050 0.000 1.303 93 N HN 0.060 nan 8.380 nan 0.000 0.495 94 D N 2.111 122.490 120.400 -0.036 0.000 2.378 94 D HA -0.035 4.605 4.640 -0.000 0.000 0.222 94 D C 0.389 176.658 176.300 -0.051 0.000 0.980 94 D CA 0.877 54.854 54.000 -0.039 0.000 0.907 94 D CB 0.496 41.285 40.800 -0.019 0.000 0.899 94 D HN 0.559 nan 8.370 nan 0.000 0.527 95 K N 0.073 120.436 120.400 -0.060 0.000 2.458 95 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 95 K C 0.965 177.500 176.600 -0.108 0.000 1.024 95 K CA -0.199 56.048 56.287 -0.067 0.000 1.108 95 K CB 1.071 33.540 32.500 -0.052 0.000 0.846 95 K HN -0.017 nan 8.250 nan 0.000 0.518 96 G N -0.694 108.022 108.800 -0.141 0.000 3.015 96 G HA2 0.200 4.160 3.960 -0.000 0.000 0.281 96 G HA3 0.200 4.160 3.960 -0.000 0.000 0.281 96 G C -1.376 173.412 174.900 -0.187 0.000 1.386 96 G CA -0.906 44.052 45.100 -0.235 0.000 0.959 96 G HN 0.231 nan 8.290 nan 0.000 0.522 97 H N 0.273 119.294 119.070 -0.082 0.000 3.216 97 H HA -0.044 4.512 4.556 -0.000 0.000 0.283 97 H C 1.508 176.758 175.328 -0.129 0.000 0.921 97 H CA -0.340 55.660 56.048 -0.079 0.000 1.419 97 H CB 0.970 30.716 29.762 -0.027 0.000 1.460 97 H HN 0.293 nan 8.280 nan 0.000 0.553 98 L N 3.820 125.047 121.223 0.007 0.000 2.263 98 L HA -0.082 4.258 4.340 -0.000 0.000 0.216 98 L C 2.193 179.011 176.870 -0.086 0.000 1.111 98 L CA 1.915 56.725 54.840 -0.049 0.000 0.773 98 L CB -0.474 41.561 42.059 -0.040 0.000 0.906 98 L HN 0.794 nan 8.230 nan 0.000 0.439 99 G N -1.464 107.274 108.800 -0.102 0.000 3.124 99 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.212 99 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.212 99 G C -0.120 174.649 174.900 -0.218 0.000 1.181 99 G CA -0.177 44.821 45.100 -0.171 0.000 0.803 99 G HN 0.312 nan 8.290 nan 0.000 0.529 100 D N 1.107 121.389 120.400 -0.196 0.000 2.352 100 D HA 0.323 4.962 4.640 -0.000 0.000 0.245 100 D C 0.552 176.713 176.300 -0.232 0.000 1.224 100 D CA 0.159 54.039 54.000 -0.200 0.000 0.879 100 D CB 1.295 41.906 40.800 -0.315 0.000 1.057 100 D HN 0.122 nan 8.370 nan 0.000 0.491 101 L N 3.114 124.225 121.223 -0.187 0.000 2.352 101 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 101 L C -2.094 174.716 176.870 -0.100 0.000 1.034 101 L CA -2.235 52.446 54.840 -0.265 0.000 0.806 101 L CB 0.792 42.531 42.059 -0.534 0.000 1.244 101 L HN 0.019 nan 8.230 nan 0.000 0.447 102 P HA 0.018 nan 4.420 nan 0.000 0.269 102 P C -0.085 177.397 177.300 0.304 0.000 1.217 102 P CA -0.186 62.991 63.100 0.128 0.000 0.783 102 P CB 0.355 32.154 31.700 0.165 0.000 0.898 103 G N 1.487 110.507 108.800 0.366 0.000 2.414 103 G HA2 0.171 4.131 3.960 -0.000 0.000 0.236 103 G HA3 0.171 4.131 3.960 -0.000 0.000 0.236 103 G C -0.559 174.416 174.900 0.125 0.000 1.293 103 G CA -0.243 44.984 45.100 0.210 0.000 0.869 103 G HN 0.516 nan 8.290 nan 0.000 0.556 104 L N 3.292 124.505 121.223 -0.017 0.000 2.313 104 L HA 0.376 4.716 4.340 -0.000 0.000 0.282 104 L C 0.158 176.994 176.870 -0.057 0.000 1.092 104 L CA -0.180 54.519 54.840 -0.235 0.000 0.831 104 L CB 1.240 42.901 42.059 -0.664 0.000 1.159 104 L HN 0.238 nan 8.230 nan 0.000 0.442 105 V N 6.534 126.437 119.914 -0.017 0.000 2.408 105 V HA 0.280 4.400 4.120 -0.000 0.000 0.267 105 V C 0.033 176.119 176.094 -0.014 0.000 1.047 105 V CA -0.534 61.747 62.300 -0.031 0.000 0.937 105 V CB 1.102 32.849 31.823 -0.127 0.000 0.999 105 V HN 0.524 nan 8.190 nan 0.000 0.472 106 V N 5.769 125.692 119.914 0.016 0.000 2.398 106 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 106 V C 0.366 176.463 176.094 0.005 0.000 1.026 106 V CA -0.914 61.403 62.300 0.027 0.000 0.868 106 V CB 1.530 33.414 31.823 0.102 0.000 0.982 106 V HN 0.846 nan 8.190 nan 0.000 0.443 107 N N 2.837 121.537 118.700 -0.000 0.000 2.317 107 N HA 0.235 4.975 4.740 -0.000 0.000 0.245 107 N C 1.322 176.831 175.510 -0.000 0.000 1.294 107 N CA 0.301 53.348 53.050 -0.005 0.000 0.924 107 N CB 0.919 39.408 38.487 0.003 0.000 1.186 107 N HN 0.711 nan 8.380 nan 0.000 0.495 108 A N 0.387 123.205 122.820 -0.004 0.000 1.933 108 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 108 A C 1.268 178.854 177.584 0.003 0.000 1.175 108 A CA 1.913 53.949 52.037 -0.002 0.000 0.628 108 A CB -0.555 18.442 19.000 -0.005 0.000 0.814 108 A HN 0.786 nan 8.150 nan 0.000 0.444 109 D N -1.961 118.442 120.400 0.005 0.000 2.378 109 D HA 0.247 4.886 4.640 -0.000 0.000 0.227 109 D C 1.168 177.472 176.300 0.007 0.000 1.012 109 D CA 0.992 54.996 54.000 0.006 0.000 0.905 109 D CB -0.663 40.142 40.800 0.008 0.000 0.895 109 D HN 0.845 nan 8.370 nan 0.000 0.532 110 G N -0.252 108.553 108.800 0.007 0.000 2.157 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 110 G C 0.415 175.313 174.900 -0.003 0.000 0.982 110 G CA 0.471 45.574 45.100 0.006 0.000 0.650 110 G HN 0.806 nan 8.290 nan 0.000 0.527 111 T N -1.851 112.704 114.554 0.002 0.000 2.927 111 T HA 0.830 5.180 4.350 -0.000 0.000 0.281 111 T C 0.041 174.737 174.700 -0.007 0.000 0.998 111 T CA 0.264 62.364 62.100 0.000 0.000 1.019 111 T CB 2.383 71.259 68.868 0.014 0.000 1.061 111 T HN 1.737 nan 8.240 nan 0.000 0.518 112 A N 1.282 124.091 122.820 -0.019 0.000 2.311 112 A HA 0.653 4.973 4.320 -0.000 0.000 0.306 112 A C 0.871 178.433 177.584 -0.036 0.000 1.189 112 A CA -0.364 51.653 52.037 -0.034 0.000 0.791 112 A CB 0.861 19.808 19.000 -0.090 0.000 1.172 112 A HN 1.141 nan 8.150 nan 0.000 0.481 113 T N -1.167 113.385 114.554 -0.003 0.000 2.993 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.260 113 T C 0.197 174.902 174.700 0.008 0.000 0.939 113 T CA 0.098 62.180 62.100 -0.030 0.000 0.886 113 T CB -0.520 68.356 68.868 0.013 0.000 1.209 113 T HN 0.487 nan 8.240 nan 0.000 0.518 114 Y N 5.005 125.271 120.300 -0.058 0.000 2.537 114 Y HA 0.416 4.966 4.550 0.000 0.000 0.339 114 Y C -2.683 173.207 175.900 -0.015 0.000 1.066 114 Y CA -2.637 55.447 58.100 -0.027 0.000 1.357 114 Y CB 0.490 38.941 38.460 -0.015 0.000 1.175 114 Y HN 0.058 nan 8.280 nan 0.000 0.525 115 P HA 0.137 nan 4.420 nan 0.000 0.276 115 P C -1.308 175.828 177.300 -0.273 0.000 1.230 115 P CA -0.148 62.812 63.100 -0.232 0.000 0.776 115 P CB 0.978 32.559 31.700 -0.199 0.000 0.888 116 V N 1.979 121.911 119.914 0.030 0.000 2.487 116 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 116 V C -0.695 175.538 176.094 0.231 0.000 1.028 116 V CA -1.188 61.194 62.300 0.136 0.000 0.860 116 V CB 1.506 33.471 31.823 0.237 0.000 0.991 116 V HN 0.313 nan 8.190 nan 0.000 0.427 117 L N 5.270 126.607 121.223 0.190 0.000 2.276 117 L HA 0.842 5.182 4.340 -0.000 0.000 0.286 117 L C 0.532 177.541 176.870 0.233 0.000 1.061 117 L CA 0.114 55.084 54.840 0.218 0.000 0.807 117 L CB 1.067 43.223 42.059 0.162 0.000 1.177 117 L HN 1.036 nan 8.230 nan 0.000 0.429 118 A N 6.811 129.788 122.820 0.262 0.000 2.412 118 A HA 0.600 4.920 4.320 -0.000 0.000 0.334 118 A C -1.959 175.715 177.584 0.149 0.000 1.419 118 A CA -1.245 50.885 52.037 0.155 0.000 0.930 118 A CB 0.109 19.204 19.000 0.159 0.000 1.149 118 A HN 0.723 nan 8.150 nan 0.000 0.515 119 P HA -0.123 nan 4.420 nan 0.000 0.222 119 P C 1.387 178.744 177.300 0.094 0.000 1.147 119 P CA 0.969 64.155 63.100 0.144 0.000 0.790 119 P CB 0.192 32.000 31.700 0.181 0.000 0.780 120 R N -1.310 119.226 120.500 0.059 0.000 2.119 120 R HA 0.043 4.383 4.340 -0.000 0.000 0.222 120 R C 0.384 176.704 176.300 0.033 0.000 1.088 120 R CA 0.400 56.518 56.100 0.030 0.000 0.984 120 R CB -0.518 29.776 30.300 -0.009 0.000 0.884 120 R HN 0.180 nan 8.270 nan 0.000 0.447 121 L N 1.769 123.024 121.223 0.053 0.000 2.349 121 L HA 0.084 4.424 4.340 -0.000 0.000 0.275 121 L C 1.068 177.963 176.870 0.043 0.000 1.115 121 L CA 0.678 55.552 54.840 0.056 0.000 0.820 121 L CB 1.155 43.275 42.059 0.103 0.000 1.135 121 L HN -0.037 nan 8.230 nan 0.000 0.445 122 K N 0.693 121.107 120.400 0.022 0.000 2.436 122 K HA 0.183 4.502 4.320 -0.000 0.000 0.198 122 K C 0.326 176.920 176.600 -0.009 0.000 1.174 122 K CA 0.278 56.568 56.287 0.005 0.000 0.951 122 K CB 0.819 33.320 32.500 0.002 0.000 1.040 122 K HN 0.663 nan 8.250 nan 0.000 0.536 123 S N -0.315 115.382 115.700 -0.004 0.000 2.569 123 S HA 0.416 4.886 4.470 -0.000 0.000 0.280 123 S C 0.961 175.555 174.600 -0.009 0.000 1.111 123 S CA -0.808 57.385 58.200 -0.013 0.000 0.887 123 S CB 1.446 64.641 63.200 -0.008 0.000 1.095 123 S HN 0.001 nan 8.310 nan 0.000 0.476 124 L N 1.852 123.062 121.223 -0.022 0.000 2.261 124 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 124 L C 2.902 179.778 176.870 0.011 0.000 1.114 124 L CA 1.552 56.381 54.840 -0.019 0.000 0.777 124 L CB -0.980 41.062 42.059 -0.028 0.000 0.910 124 L HN 0.972 nan 8.230 nan 0.000 0.440 125 S N -0.213 115.496 115.700 0.014 0.000 2.399 125 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 125 S C 1.581 176.217 174.600 0.059 0.000 1.022 125 S CA 1.129 59.345 58.200 0.027 0.000 0.983 125 S CB -0.370 62.842 63.200 0.019 0.000 0.803 125 S HN 0.563 nan 8.310 nan 0.000 0.480 126 E N 0.382 120.619 120.200 0.063 0.000 2.418 126 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 126 E C 1.588 178.283 176.600 0.157 0.000 1.026 126 E CA 0.716 57.172 56.400 0.093 0.000 0.862 126 E CB -0.094 29.641 29.700 0.058 0.000 0.799 126 E HN 0.437 nan 8.360 nan 0.000 0.518 127 V N 0.854 120.854 119.914 0.143 0.000 3.431 127 V HA -0.005 4.115 4.120 -0.000 0.000 0.253 127 V C 0.525 176.734 176.094 0.192 0.000 1.184 127 V CA 0.298 62.709 62.300 0.185 0.000 1.104 127 V CB 0.215 32.111 31.823 0.121 0.000 0.799 127 V HN 0.047 nan 8.190 nan 0.000 0.462 128 K N 1.054 121.518 120.400 0.106 0.000 2.448 128 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 128 K C 0.260 176.804 176.600 -0.093 0.000 1.009 128 K CA 0.180 56.481 56.287 0.023 0.000 0.995 128 K CB 0.217 32.718 32.500 0.001 0.000 0.917 128 K HN 0.083 nan 8.250 nan 0.000 0.481 129 Q N 1.370 121.095 119.800 -0.125 0.000 2.481 129 Q HA -0.204 4.136 4.340 -0.000 0.000 0.283 129 Q C -1.004 174.700 176.000 -0.494 0.000 1.292 129 Q CA 1.151 56.802 55.803 -0.254 0.000 0.819 129 Q CB -1.658 26.917 28.738 -0.271 0.000 1.202 129 Q HN 0.653 nan 8.270 nan 0.000 0.446 130 H N -1.793 117.302 119.070 0.042 0.000 2.980 130 H HA 0.700 5.256 4.556 -0.000 0.000 0.367 130 H C -0.387 174.976 175.328 0.058 0.000 1.206 130 H CA -0.259 55.822 56.048 0.055 0.000 1.126 130 H CB 1.709 31.506 29.762 0.058 0.000 1.838 130 H HN 0.170 nan 8.280 nan 0.000 0.552 131 A N 2.034 124.982 122.820 0.214 0.000 2.276 131 A HA 0.329 4.648 4.320 -0.000 0.000 0.300 131 A C -0.402 177.250 177.584 0.114 0.000 1.235 131 A CA -0.483 51.628 52.037 0.124 0.000 0.867 131 A CB 0.030 19.074 19.000 0.074 0.000 1.137 131 A HN 0.372 nan 8.150 nan 0.000 0.527 132 L N 3.499 124.765 121.223 0.071 0.000 2.325 132 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 132 L C -0.200 176.680 176.870 0.017 0.000 1.089 132 L CA 0.065 54.914 54.840 0.016 0.000 0.836 132 L CB 0.496 42.582 42.059 0.045 0.000 1.184 132 L HN 0.745 nan 8.230 nan 0.000 0.444 133 M N 5.844 125.451 119.600 0.011 0.000 2.336 133 M HA 0.555 5.035 4.480 -0.000 0.000 0.342 133 M C -1.083 175.266 176.300 0.081 0.000 1.128 133 M CA -0.064 55.225 55.300 -0.017 0.000 1.016 133 M CB 1.218 33.766 32.600 -0.087 0.000 1.665 133 M HN 0.448 nan 8.290 nan 0.000 0.445 134 I N 4.733 125.309 120.570 0.010 0.000 2.389 134 I HA 0.343 4.512 4.170 -0.000 0.000 0.288 134 I C -0.239 175.835 176.117 -0.073 0.000 0.999 134 I CA -0.716 60.620 61.300 0.060 0.000 1.129 134 I CB 1.152 39.156 38.000 0.007 0.000 1.288 134 I HN 0.582 nan 8.210 nan 0.000 0.444 135 H N 3.472 122.609 119.070 0.112 0.000 2.517 135 H HA 0.383 4.939 4.556 -0.000 0.000 0.346 135 H C 0.691 176.145 175.328 0.210 0.000 1.222 135 H CA -0.299 55.835 56.048 0.144 0.000 1.314 135 H CB 1.998 31.871 29.762 0.186 0.000 1.609 135 H HN 0.729 nan 8.280 nan 0.000 0.571 136 A N 2.122 125.125 122.820 0.305 0.000 1.872 136 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 136 A C 1.472 179.196 177.584 0.234 0.000 1.187 136 A CA 1.222 53.419 52.037 0.265 0.000 0.614 136 A CB -0.736 18.356 19.000 0.152 0.000 0.826 136 A HN 0.681 nan 8.150 nan 0.000 0.442 137 G N -1.678 107.216 108.800 0.156 0.000 2.588 137 G HA2 0.462 4.422 3.960 -0.000 0.000 0.281 137 G HA3 0.462 4.422 3.960 -0.000 0.000 0.281 137 G C 0.577 175.480 174.900 0.005 0.000 1.236 137 G CA -0.043 45.079 45.100 0.036 0.000 0.969 137 G HN 0.617 nan 8.290 nan 0.000 0.504 138 G N -1.641 107.123 108.800 -0.060 0.000 2.504 138 G HA2 0.437 4.396 3.960 -0.000 0.000 0.257 138 G HA3 0.437 4.396 3.960 -0.000 0.000 0.257 138 G C -1.062 173.827 174.900 -0.018 0.000 1.451 138 G CA 0.009 45.065 45.100 -0.073 0.000 1.059 138 G HN 0.589 nan 8.290 nan 0.000 0.550 139 D N -1.023 119.343 120.400 -0.056 0.000 2.591 139 D HA 0.097 4.737 4.640 -0.000 0.000 0.222 139 D C 0.080 176.216 176.300 -0.274 0.000 1.360 139 D CA -0.657 53.329 54.000 -0.022 0.000 0.967 139 D CB 0.657 41.564 40.800 0.178 0.000 1.456 139 D HN 0.256 nan 8.370 nan 0.000 0.588 140 N N 3.243 121.840 118.700 -0.171 0.000 2.268 140 N HA -0.021 4.719 4.740 -0.000 0.000 0.204 140 N C 0.101 175.549 175.510 -0.103 0.000 1.124 140 N CA -0.141 52.766 53.050 -0.238 0.000 0.838 140 N CB -0.602 37.834 38.487 -0.085 0.000 0.994 140 N HN 0.641 nan 8.380 nan 0.000 0.489 141 Y N -1.518 118.901 120.300 0.199 0.000 3.929 141 Y HA -0.295 4.256 4.550 0.000 0.000 0.225 141 Y C 0.253 176.240 175.900 0.144 0.000 1.200 141 Y CA 0.375 58.554 58.100 0.131 0.000 1.791 141 Y CB -2.055 36.420 38.460 0.025 0.000 1.561 141 Y HN 0.301 nan 8.280 nan 0.000 0.657 142 S N -0.946 114.998 115.700 0.406 0.000 2.625 142 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 142 S C 0.060 174.812 174.600 0.253 0.000 1.161 142 S CA -0.751 57.617 58.200 0.280 0.000 0.820 142 S CB 1.455 64.768 63.200 0.188 0.000 1.137 142 S HN 0.188 nan 8.310 nan 0.000 0.470 143 D N 0.805 121.314 120.400 0.181 0.000 2.339 143 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 143 D C -0.190 176.183 176.300 0.122 0.000 1.050 143 D CA 0.567 54.637 54.000 0.116 0.000 0.856 143 D CB 0.028 40.887 40.800 0.098 0.000 0.922 143 D HN 0.541 nan 8.370 nan 0.000 0.518 144 H N -0.137 118.954 119.070 0.036 0.000 2.529 144 H HA 0.272 4.828 4.556 0.000 0.000 0.348 144 H C -1.933 173.405 175.328 0.016 0.000 1.079 144 H CA -1.555 54.505 56.048 0.019 0.000 1.198 144 H CB 2.346 32.119 29.762 0.019 0.000 1.521 144 H HN -0.286 nan 8.280 nan 0.000 0.514 145 P HA 0.029 nan 4.420 nan 0.000 0.224 145 P C -0.242 176.910 177.300 -0.247 0.000 1.157 145 P CA 0.882 63.547 63.100 -0.724 0.000 0.799 145 P CB 0.569 31.939 31.700 -0.549 0.000 0.809 146 M N -0.106 119.406 119.600 -0.147 0.000 2.423 146 M HA 0.403 4.883 4.480 -0.000 0.000 0.335 146 M C -2.505 173.758 176.300 -0.062 0.000 1.177 146 M CA -2.696 52.552 55.300 -0.087 0.000 1.038 146 M CB 1.494 34.044 32.600 -0.083 0.000 1.641 146 M HN -0.356 nan 8.290 nan 0.000 0.455 147 P HA 0.132 nan 4.420 nan 0.000 0.269 147 P C -0.292 176.918 177.300 -0.149 0.000 1.209 147 P CA -0.041 63.020 63.100 -0.064 0.000 0.776 147 P CB 0.282 31.947 31.700 -0.059 0.000 0.876 148 L N 0.873 121.970 121.223 -0.210 0.000 3.843 148 L HA -0.304 4.036 4.340 -0.000 0.000 0.411 148 L C 1.189 177.635 176.870 -0.706 0.000 1.205 148 L CA 0.702 55.194 54.840 -0.581 0.000 0.945 148 L CB -2.664 39.115 42.059 -0.465 0.000 1.929 148 L HN 0.879 nan 8.230 nan 0.000 0.934 149 G N -1.682 106.925 108.800 -0.322 0.000 2.162 149 G HA2 0.016 3.976 3.960 -0.000 0.000 0.260 149 G HA3 0.016 3.976 3.960 -0.000 0.000 0.260 149 G C 1.086 175.942 174.900 -0.072 0.000 0.976 149 G CA 0.519 45.573 45.100 -0.078 0.000 0.655 149 G HN 1.926 nan 8.290 nan 0.000 0.533 150 G N -1.266 107.468 108.800 -0.109 0.000 2.136 150 G HA2 0.111 4.071 3.960 -0.000 0.000 0.242 150 G HA3 0.111 4.071 3.960 -0.000 0.000 0.242 150 G C 1.935 176.797 174.900 -0.063 0.000 0.989 150 G CA 1.076 46.128 45.100 -0.080 0.000 0.682 150 G HN 1.929 nan 8.290 nan 0.000 0.522 151 G N -0.046 108.691 108.800 -0.105 0.000 2.450 151 G HA2 0.354 4.314 3.960 -0.000 0.000 0.220 151 G HA3 0.354 4.314 3.960 -0.000 0.000 0.220 151 G C 2.060 176.973 174.900 0.021 0.000 1.130 151 G CA 1.818 46.861 45.100 -0.095 0.000 0.760 151 G HN 2.209 nan 8.290 nan 0.000 0.557 152 G N 0.098 108.892 108.800 -0.010 0.000 2.583 152 G HA2 0.120 4.079 3.960 -0.000 0.000 0.292 152 G HA3 0.120 4.079 3.960 -0.000 0.000 0.292 152 G C 0.716 175.745 174.900 0.214 0.000 1.203 152 G CA 1.031 46.176 45.100 0.074 0.000 0.987 152 G HN 1.571 nan 8.290 nan 0.000 0.554 153 A N 0.403 123.331 122.820 0.180 0.000 2.466 153 A HA 0.548 4.868 4.320 -0.000 0.000 0.238 153 A C 0.952 178.656 177.584 0.199 0.000 1.074 153 A CA 0.936 53.069 52.037 0.161 0.000 0.774 153 A CB 0.083 19.134 19.000 0.085 0.000 1.015 153 A HN 0.787 nan 8.150 nan 0.000 0.498 154 R N 1.898 122.420 120.500 0.037 0.000 2.221 154 R HA 0.290 4.630 4.340 -0.000 0.000 0.327 154 R C 0.602 176.835 176.300 -0.113 0.000 1.033 154 R CA -0.383 55.602 56.100 -0.191 0.000 0.887 154 R CB 0.997 31.157 30.300 -0.233 0.000 1.057 154 R HN 0.868 nan 8.270 nan 0.000 0.455 155 M N 1.312 120.837 119.600 -0.124 0.000 2.470 155 M HA 0.304 4.784 4.480 -0.000 0.000 0.262 155 M C -0.694 175.557 176.300 -0.082 0.000 1.211 155 M CA 0.800 56.058 55.300 -0.070 0.000 1.125 155 M CB 0.986 33.563 32.600 -0.037 0.000 1.480 155 M HN 0.583 nan 8.290 nan 0.000 0.541 156 A N -0.104 122.655 122.820 -0.102 0.000 2.594 156 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 156 A C -1.471 176.075 177.584 -0.064 0.000 1.071 156 A CA -0.544 51.450 52.037 -0.072 0.000 0.685 156 A CB 1.272 20.232 19.000 -0.066 0.000 1.285 156 A HN 0.449 nan 8.150 nan 0.000 0.405 157 c N 0.006 118.585 118.600 -0.035 0.000 3.284 157 c HA 0.897 5.467 4.570 -0.000 0.000 0.338 157 c C -0.298 173.796 174.090 0.006 0.000 1.237 157 c CA 0.582 56.895 56.329 -0.027 0.000 1.276 157 c CB 1.204 43.674 42.510 -0.066 0.000 1.601 157 c HN 2.128 nan 8.230 nan 0.000 0.494 158 G N 2.868 111.683 108.800 0.025 0.000 2.734 158 G HA2 0.547 4.507 3.960 -0.000 0.000 0.293 158 G HA3 0.547 4.507 3.960 -0.000 0.000 0.293 158 G C -1.408 173.520 174.900 0.046 0.000 1.422 158 G CA -0.250 44.873 45.100 0.039 0.000 1.177 158 G HN 0.972 nan 8.290 nan 0.000 0.565 159 V N 3.417 123.352 119.914 0.035 0.000 2.521 159 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 159 V C 0.614 176.733 176.094 0.042 0.000 1.034 159 V CA -0.043 62.279 62.300 0.037 0.000 1.045 159 V CB 0.947 32.782 31.823 0.019 0.000 0.974 159 V HN 0.561 nan 8.190 nan 0.000 0.480 160 I N 5.193 125.795 120.570 0.054 0.000 2.312 160 I HA 0.583 4.753 4.170 -0.000 0.000 0.291 160 I C 0.144 176.275 176.117 0.024 0.000 1.031 160 I CA 0.404 61.736 61.300 0.054 0.000 1.293 160 I CB 0.950 39.002 38.000 0.086 0.000 1.403 160 I HN 0.770 nan 8.210 nan 0.000 0.484 161 E N 0.000 120.211 120.200 0.018 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.402 56.400 0.004 0.000 0.976 161 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440