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 2zf3_1_B DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPXX DATA SEQUENCE XXXTGYRLWM SEVGNAASGR TWKQKVAYGR ERTXXGEQLC ERPLDDETGP DATA SEQUENCE FXXLFLPRDV LRRLGARHIG RRVVLGREAD GWRYQXXXXG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGX XXSRASLRDF PNVSEAEIPD AVFAA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.508 176.600 -0.153 0.000 1.382 5 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 5 E CB 0.000 29.643 29.700 -0.096 0.000 0.812 6 P HA 0.196 nan 4.420 nan 0.000 0.269 6 P C -2.554 174.392 177.300 -0.590 0.000 1.217 6 P CA -0.754 61.871 63.100 -0.793 0.000 0.783 6 P CB -0.094 31.113 31.700 -0.822 0.000 0.898 7 P HA 0.175 nan 4.420 nan 0.000 0.276 7 P C -0.580 176.489 177.300 -0.385 0.000 1.244 7 P CA -0.209 62.654 63.100 -0.395 0.000 0.801 7 P CB 0.805 32.323 31.700 -0.303 0.000 1.006 8 L N 1.144 122.207 121.223 -0.266 0.000 2.418 8 L HA 0.187 4.519 4.340 -0.012 0.000 0.265 8 L C 1.022 177.752 176.870 -0.233 0.000 1.143 8 L CA -0.962 53.727 54.840 -0.252 0.000 0.809 8 L CB 0.011 41.958 42.059 -0.186 0.000 1.124 8 L HN 0.240 nan 8.230 nan 0.000 0.456 9 L N 3.100 124.170 121.223 -0.256 0.000 2.479 9 L HA 0.146 4.478 4.340 -0.012 0.000 0.270 9 L C -1.960 174.881 176.870 -0.048 0.000 1.236 9 L CA -0.734 53.987 54.840 -0.198 0.000 0.823 9 L CB -0.518 41.427 42.059 -0.190 0.000 1.098 9 L HN 0.374 nan 8.230 nan 0.000 0.500 10 P HA 0.036 nan 4.420 nan 0.000 0.269 10 P C -0.170 177.362 177.300 0.386 0.000 1.209 10 P CA 0.005 63.203 63.100 0.163 0.000 0.776 10 P CB 0.566 32.359 31.700 0.155 0.000 0.876 11 A N 3.961 126.952 122.820 0.285 0.000 1.986 11 A HA -0.176 4.137 4.320 -0.012 0.000 0.220 11 A C 0.895 178.715 177.584 0.392 0.000 1.171 11 A CA 1.509 53.745 52.037 0.333 0.000 0.640 11 A CB -0.622 18.491 19.000 0.188 0.000 0.811 11 A HN 0.707 nan 8.150 nan 0.000 0.451 12 R N -1.843 118.860 120.500 0.339 0.000 2.604 12 R HA 0.547 4.879 4.340 -0.012 0.000 0.270 12 R C -1.381 175.150 176.300 0.385 0.000 1.052 12 R CA -0.726 55.527 56.100 0.255 0.000 0.902 12 R CB 0.879 31.288 30.300 0.182 0.000 1.233 12 R HN 0.719 nan 8.270 nan 0.000 0.455 13 W N 0.451 121.828 121.300 0.129 0.000 3.419 13 W HA 0.572 5.225 4.660 -0.012 0.000 0.298 13 W C -1.862 174.750 176.519 0.155 0.000 1.260 13 W CA -0.880 56.529 57.345 0.107 0.000 1.199 13 W CB 1.125 30.601 29.460 0.027 0.000 1.349 13 W HN 0.905 nan 8.180 nan 0.000 0.557 14 S N 1.193 117.025 115.700 0.220 0.000 2.588 14 S HA 0.828 5.291 4.470 -0.012 0.000 0.275 14 S C -1.296 173.261 174.600 -0.072 0.000 1.130 14 S CA -0.674 57.486 58.200 -0.067 0.000 0.855 14 S CB 2.284 65.449 63.200 -0.059 0.000 1.116 14 S HN 1.015 nan 8.310 nan 0.000 0.472 15 S N 0.030 115.400 115.700 -0.550 0.000 2.565 15 S HA 0.679 5.142 4.470 -0.012 0.000 0.274 15 S C -0.529 173.464 174.600 -1.012 0.000 1.144 15 S CA -0.230 57.714 58.200 -0.426 0.000 0.849 15 S CB 0.990 64.309 63.200 0.198 0.000 1.103 15 S HN 1.831 nan 8.310 nan 0.000 0.455 16 A N 2.128 124.635 122.820 -0.521 0.000 2.448 16 A HA 0.595 4.908 4.320 -0.012 0.000 0.239 16 A C -0.529 177.074 177.584 0.032 0.000 1.080 16 A CA 0.299 52.217 52.037 -0.198 0.000 0.779 16 A CB -0.284 18.741 19.000 0.042 0.000 1.026 16 A HN 1.460 nan 8.150 nan 0.000 0.499 17 Y N -1.381 118.896 120.300 -0.037 0.000 2.576 17 Y HA 0.722 5.264 4.550 -0.013 0.000 0.346 17 Y C -1.027 174.820 175.900 -0.088 0.000 1.018 17 Y CA -1.573 56.473 58.100 -0.091 0.000 1.050 17 Y CB 1.245 39.657 38.460 -0.079 0.000 1.280 17 Y HN 0.394 nan 8.280 nan 0.000 0.474 18 V N 2.605 122.518 119.914 -0.002 0.000 2.577 18 V HA 0.542 4.654 4.120 -0.012 0.000 0.303 18 V C -0.767 175.421 176.094 0.157 0.000 1.042 18 V CA -0.590 61.717 62.300 0.011 0.000 0.872 18 V CB 1.555 33.382 31.823 0.007 0.000 0.998 18 V HN 0.904 nan 8.190 nan 0.000 0.423 19 S N 4.127 119.939 115.700 0.186 0.000 2.482 19 S HA 0.919 5.381 4.470 -0.012 0.000 0.303 19 S C -1.026 173.637 174.600 0.105 0.000 1.091 19 S CA -0.540 57.686 58.200 0.043 0.000 1.057 19 S CB 1.503 64.702 63.200 -0.002 0.000 1.031 19 S HN 0.803 nan 8.310 nan 0.000 0.485 20 Y N -0.811 119.291 120.300 -0.330 0.000 2.982 20 Y HA 0.825 5.368 4.550 -0.011 0.000 0.312 20 Y C -2.195 173.311 175.900 -0.655 0.000 1.601 20 Y CA -1.644 56.291 58.100 -0.275 0.000 1.092 20 Y CB 0.766 39.183 38.460 -0.071 0.000 1.918 20 Y HN 0.565 nan 8.280 nan 0.000 0.425 21 W N 0.238 121.593 121.300 0.092 0.000 3.033 21 W HA 0.698 5.349 4.660 -0.014 0.000 0.336 21 W C -0.931 175.619 176.519 0.051 0.000 1.173 21 W CA -0.891 56.453 57.345 -0.002 0.000 1.185 21 W CB 2.297 31.768 29.460 0.018 0.000 1.425 21 W HN 0.508 nan 8.180 nan 0.000 0.536 22 S N 3.392 119.234 115.700 0.236 0.000 2.733 22 S HA 0.551 5.013 4.470 -0.012 0.000 0.294 22 S C -2.581 172.109 174.600 0.150 0.000 1.149 22 S CA -1.590 56.704 58.200 0.157 0.000 1.034 22 S CB 0.799 64.041 63.200 0.071 0.000 1.015 22 S HN 0.160 nan 8.310 nan 0.000 0.486 23 P HA 0.211 nan 4.420 nan 0.000 0.272 23 P C -0.589 176.807 177.300 0.159 0.000 1.230 23 P CA -0.604 62.565 63.100 0.114 0.000 0.788 23 P CB 0.429 32.171 31.700 0.069 0.000 0.949 24 M N 2.006 121.695 119.600 0.148 0.000 2.135 24 M HA 0.199 4.671 4.480 -0.012 0.000 0.345 24 M C -0.186 176.166 176.300 0.086 0.000 1.340 24 M CA -0.675 54.723 55.300 0.164 0.000 1.162 24 M CB -0.633 32.056 32.600 0.149 0.000 1.570 24 M HN 0.217 nan 8.290 nan 0.000 0.454 25 L N 6.603 127.857 121.223 0.053 0.000 2.436 25 L HA 0.262 4.595 4.340 -0.012 0.000 0.265 25 L C -1.063 175.812 176.870 0.008 0.000 1.168 25 L CA -1.622 53.221 54.840 0.006 0.000 0.815 25 L CB 0.096 42.130 42.059 -0.043 0.000 1.109 25 L HN 0.390 nan 8.230 nan 0.000 0.462 26 P HA -0.178 nan 4.420 nan 0.000 0.217 26 P C 0.583 177.883 177.300 -0.001 0.000 1.151 26 P CA 1.291 64.393 63.100 0.002 0.000 0.849 26 P CB 0.183 31.881 31.700 -0.003 0.000 0.787 27 D N -2.416 117.973 120.400 -0.020 0.000 2.340 27 D HA -0.027 4.605 4.640 -0.012 0.000 0.220 27 D C 0.050 176.330 176.300 -0.032 0.000 1.039 27 D CA 0.110 54.095 54.000 -0.024 0.000 0.866 27 D CB -0.876 39.901 40.800 -0.038 0.000 0.913 27 D HN 0.076 nan 8.370 nan 0.000 0.523 28 D N 1.226 121.609 120.400 -0.028 0.000 2.372 28 D HA 0.107 4.740 4.640 -0.012 0.000 0.243 28 D C 0.459 176.822 176.300 0.106 0.000 1.121 28 D CA 0.183 54.183 54.000 0.001 0.000 0.898 28 D CB 0.858 41.687 40.800 0.049 0.000 1.202 28 D HN 0.048 nan 8.370 nan 0.000 0.428 29 Q N 0.955 120.862 119.800 0.179 0.000 2.245 29 Q HA 0.401 4.734 4.340 -0.012 0.000 0.256 29 Q C -0.519 175.619 176.000 0.229 0.000 0.942 29 Q CA -0.922 54.986 55.803 0.175 0.000 0.896 29 Q CB 2.106 30.939 28.738 0.159 0.000 1.272 29 Q HN 0.285 nan 8.270 nan 0.000 0.442 30 L N 2.294 123.603 121.223 0.143 0.000 2.272 30 L HA 0.485 4.817 4.340 -0.012 0.000 0.289 30 L C -0.428 176.490 176.870 0.080 0.000 1.032 30 L CA 0.160 55.067 54.840 0.111 0.000 0.810 30 L CB 1.143 43.215 42.059 0.023 0.000 1.205 30 L HN 0.736 nan 8.230 nan 0.000 0.422 31 T N 1.019 115.626 114.554 0.087 0.000 2.916 31 T HA 0.924 5.267 4.350 -0.012 0.000 0.292 31 T C -0.360 174.319 174.700 -0.035 0.000 1.064 31 T CA -0.366 61.766 62.100 0.053 0.000 1.011 31 T CB 1.646 70.578 68.868 0.107 0.000 1.152 31 T HN 0.712 nan 8.240 nan 0.000 0.510 32 S N -0.779 114.844 115.700 -0.129 0.000 2.595 32 S HA 0.992 5.455 4.470 -0.012 0.000 0.281 32 S C -0.056 174.233 174.600 -0.518 0.000 1.117 32 S CA -0.367 57.617 58.200 -0.361 0.000 0.873 32 S CB 1.666 64.743 63.200 -0.204 0.000 1.108 32 S HN 1.621 nan 8.310 nan 0.000 0.477 33 G N -0.153 108.072 108.800 -0.960 0.000 2.604 33 G HA2 0.547 4.500 3.960 -0.012 0.000 0.242 33 G HA3 0.547 4.500 3.960 -0.012 0.000 0.242 33 G C -2.411 172.320 174.900 -0.281 0.000 1.208 33 G CA -0.557 44.251 45.100 -0.487 0.000 0.912 33 G HN 0.869 nan 8.290 nan 0.000 0.502 34 Y N -0.481 119.827 120.300 0.014 0.000 2.513 34 Y HA 0.531 5.074 4.550 -0.012 0.000 0.340 34 Y C -0.097 175.799 175.900 -0.005 0.000 1.055 34 Y CA -0.832 57.228 58.100 -0.066 0.000 1.020 34 Y CB 2.009 40.292 38.460 -0.295 0.000 1.301 34 Y HN 1.088 nan 8.280 nan 0.000 0.453 35 C N 2.219 121.259 119.300 -0.434 0.000 3.090 35 C HA 0.766 5.218 4.460 -0.012 0.000 0.305 35 C C -1.782 172.973 174.990 -0.393 0.000 1.292 35 C CA -0.897 58.025 59.018 -0.161 0.000 1.482 35 C CB 1.724 29.506 27.740 0.070 0.000 1.897 35 C HN 0.874 nan 8.230 nan 0.000 0.469 36 W N 1.042 122.218 121.300 -0.206 0.000 2.998 36 W HA 0.614 5.268 4.660 -0.010 0.000 0.335 36 W C -1.859 174.372 176.519 -0.481 0.000 1.110 36 W CA -0.573 56.658 57.345 -0.190 0.000 1.230 36 W CB 2.147 31.568 29.460 -0.065 0.000 1.405 36 W HN 0.602 nan 8.180 nan 0.000 0.493 37 F N 2.069 121.800 119.950 -0.365 0.000 2.518 37 F HA 0.207 4.727 4.527 -0.012 0.000 0.323 37 F C -0.038 175.454 175.800 -0.513 0.000 1.129 37 F CA -0.627 56.993 58.000 -0.633 0.000 0.920 37 F CB 1.608 39.830 39.000 -1.296 0.000 1.160 37 F HN 0.014 nan 8.300 nan 0.000 0.440 38 D N 2.837 123.036 120.400 -0.335 0.000 2.420 38 D HA 0.178 4.810 4.640 -0.012 0.000 0.255 38 D C 0.008 176.170 176.300 -0.230 0.000 1.185 38 D CA -0.318 53.553 54.000 -0.215 0.000 0.904 38 D CB 0.521 41.266 40.800 -0.092 0.000 1.102 38 D HN 0.381 nan 8.370 nan 0.000 0.534 39 Y N 1.537 121.883 120.300 0.076 0.000 2.439 39 Y HA -0.005 4.538 4.550 -0.013 0.000 0.292 39 Y C 2.137 178.046 175.900 0.014 0.000 1.130 39 Y CA 0.496 58.630 58.100 0.056 0.000 1.254 39 Y CB 0.073 38.588 38.460 0.092 0.000 1.000 39 Y HN 0.382 nan 8.280 nan 0.000 0.554 40 E N 0.490 120.769 120.200 0.132 0.000 2.107 40 E HA -0.087 4.255 4.350 -0.012 0.000 0.191 40 E C 1.907 178.518 176.600 0.017 0.000 0.982 40 E CA 0.990 57.434 56.400 0.074 0.000 0.809 40 E CB -0.009 29.730 29.700 0.065 0.000 0.756 40 E HN 0.242 nan 8.360 nan 0.000 0.459 41 R N 0.131 120.608 120.500 -0.038 0.000 2.299 41 R HA -0.018 4.315 4.340 -0.012 0.000 0.197 41 R C -0.119 176.106 176.300 -0.125 0.000 0.971 41 R CA 0.646 56.683 56.100 -0.104 0.000 1.030 41 R CB 0.119 30.307 30.300 -0.188 0.000 0.932 41 R HN 0.073 nan 8.270 nan 0.000 0.477 42 D N 0.567 120.925 120.400 -0.068 0.000 2.697 42 D HA -0.199 4.434 4.640 -0.012 0.000 0.238 42 D C -0.996 175.237 176.300 -0.111 0.000 1.152 42 D CA 0.899 54.889 54.000 -0.016 0.000 0.666 42 D CB -0.917 39.896 40.800 0.022 0.000 1.037 42 D HN 0.288 nan 8.370 nan 0.000 0.423 43 I N -0.282 120.118 120.570 -0.283 0.000 2.913 43 I HA 0.596 4.759 4.170 -0.012 0.000 0.302 43 I C -0.721 175.063 176.117 -0.555 0.000 1.246 43 I CA -0.511 60.513 61.300 -0.461 0.000 1.010 43 I CB 1.646 39.196 38.000 -0.751 0.000 1.259 43 I HN 0.382 nan 8.210 nan 0.000 0.434 44 C N 4.444 123.518 119.300 -0.376 0.000 3.171 44 C HA 0.901 5.353 4.460 -0.012 0.000 0.308 44 C C -0.875 174.103 174.990 -0.020 0.000 1.334 44 C CA -0.859 57.945 59.018 -0.357 0.000 1.473 44 C CB 1.797 29.119 27.740 -0.697 0.000 1.866 44 C HN 1.049 nan 8.230 nan 0.000 0.465 45 R N 0.971 121.515 120.500 0.073 0.000 2.651 45 R HA 0.861 5.193 4.340 -0.012 0.000 0.278 45 R C -2.007 174.443 176.300 0.250 0.000 1.010 45 R CA -0.660 55.566 56.100 0.210 0.000 0.896 45 R CB 1.495 31.906 30.300 0.185 0.000 1.211 45 R HN 0.929 nan 8.270 nan 0.000 0.456 46 I N 3.024 123.733 120.570 0.231 0.000 2.512 46 I HA 0.289 4.452 4.170 -0.012 0.000 0.287 46 I C -1.393 174.865 176.117 0.235 0.000 1.069 46 I CA -0.916 60.510 61.300 0.210 0.000 1.056 46 I CB 2.361 40.354 38.000 -0.011 0.000 1.229 46 I HN 0.556 nan 8.210 nan 0.000 0.429 47 D N 4.921 125.550 120.400 0.382 0.000 2.425 47 D HA 0.755 5.388 4.640 -0.012 0.000 0.240 47 D C -0.010 176.490 176.300 0.333 0.000 1.080 47 D CA 0.077 54.258 54.000 0.302 0.000 0.836 47 D CB 2.192 43.327 40.800 0.558 0.000 1.125 47 D HN 0.819 nan 8.370 nan 0.000 0.525 48 G N 0.597 109.444 108.800 0.078 0.000 2.349 48 G HA2 0.289 4.241 3.960 -0.012 0.000 0.294 48 G HA3 0.289 4.241 3.960 -0.012 0.000 0.294 48 G C -1.370 173.615 174.900 0.142 0.000 1.380 48 G CA -0.990 44.257 45.100 0.245 0.000 0.811 48 G HN 0.372 nan 8.290 nan 0.000 0.519 49 L N 0.760 122.168 121.223 0.309 0.000 2.455 49 L HA 0.284 4.616 4.340 -0.012 0.000 0.272 49 L C 0.335 177.359 176.870 0.258 0.000 1.174 49 L CA -0.361 54.662 54.840 0.305 0.000 0.869 49 L CB 0.441 42.658 42.059 0.263 0.000 1.130 49 L HN 0.498 nan 8.230 nan 0.000 0.474 50 F N 4.441 124.469 119.950 0.129 0.000 2.484 50 F HA 0.167 4.688 4.527 -0.010 0.000 0.360 50 F C 0.417 176.309 175.800 0.153 0.000 1.101 50 F CA 0.125 58.188 58.000 0.106 0.000 1.251 50 F CB 0.377 39.422 39.000 0.075 0.000 1.132 50 F HN 0.434 nan 8.300 nan 0.000 0.570 51 N N 7.054 125.413 118.700 -0.568 0.000 2.519 51 N HA 0.403 5.136 4.740 -0.012 0.000 0.286 51 N C -2.843 172.455 175.510 -0.354 0.000 1.079 51 N CA -1.542 51.387 53.050 -0.202 0.000 0.878 51 N CB 1.757 40.239 38.487 -0.009 0.000 1.375 51 N HN 0.308 nan 8.380 nan 0.000 0.514 59 G N 0.684 109.429 108.800 -0.091 0.000 3.371 59 G HA2 0.508 4.461 3.960 -0.012 0.000 0.248 59 G HA3 0.508 4.461 3.960 -0.012 0.000 0.248 59 G C -0.318 174.677 174.900 0.159 0.000 1.161 59 G CA 0.313 45.441 45.100 0.046 0.000 0.796 59 G HN 0.862 nan 8.290 nan 0.000 0.539 60 Y N -2.654 117.685 120.300 0.064 0.000 2.638 60 Y HA 0.748 5.291 4.550 -0.012 0.000 0.335 60 Y C -0.614 175.360 175.900 0.124 0.000 1.155 60 Y CA -1.978 56.178 58.100 0.093 0.000 1.046 60 Y CB 1.186 39.693 38.460 0.079 0.000 1.303 60 Y HN -0.185 nan 8.280 nan 0.000 0.460 61 R N 1.639 122.389 120.500 0.417 0.000 2.532 61 R HA 0.626 4.959 4.340 -0.012 0.000 0.295 61 R C -1.720 174.899 176.300 0.532 0.000 0.968 61 R CA -1.163 55.160 56.100 0.372 0.000 0.916 61 R CB 2.197 32.664 30.300 0.278 0.000 1.124 61 R HN 0.743 nan 8.270 nan 0.000 0.463 62 L N 2.852 124.358 121.223 0.471 0.000 2.313 62 L HA 0.397 4.730 4.340 -0.012 0.000 0.283 62 L C -1.303 175.832 176.870 0.443 0.000 1.013 62 L CA -0.455 54.655 54.840 0.450 0.000 0.816 62 L CB 1.102 43.371 42.059 0.349 0.000 1.236 62 L HN 0.638 nan 8.230 nan 0.000 0.419 63 W N 7.380 128.863 121.300 0.305 0.000 2.438 63 W HA 0.656 5.308 4.660 -0.013 0.000 0.324 63 W C -0.908 175.721 176.519 0.184 0.000 1.119 63 W CA -0.742 56.760 57.345 0.261 0.000 1.221 63 W CB 1.224 30.860 29.460 0.294 0.000 1.253 63 W HN 0.632 nan 8.180 nan 0.000 0.555 64 M N 5.595 124.617 119.600 -0.963 0.000 2.433 64 M HA 0.358 4.830 4.480 -0.012 0.000 0.290 64 M C -1.423 174.078 176.300 -1.331 0.000 1.173 64 M CA -0.438 54.291 55.300 -0.953 0.000 0.905 64 M CB 2.163 34.550 32.600 -0.355 0.000 1.692 64 M HN 0.333 nan 8.290 nan 0.000 0.462 65 S N 2.815 117.929 115.700 -0.977 0.000 2.498 65 S HA 0.510 4.973 4.470 -0.012 0.000 0.317 65 S C -1.348 173.151 174.600 -0.168 0.000 1.090 65 S CA -0.519 57.462 58.200 -0.364 0.000 1.089 65 S CB 0.909 64.103 63.200 -0.011 0.000 0.997 65 S HN 0.783 nan 8.310 nan 0.000 0.470 66 E N 2.887 123.075 120.200 -0.020 0.000 2.151 66 E HA 0.485 4.827 4.350 -0.012 0.000 0.275 66 E C -1.225 175.470 176.600 0.159 0.000 0.936 66 E CA -0.751 55.677 56.400 0.046 0.000 0.777 66 E CB 1.947 31.706 29.700 0.097 0.000 1.108 66 E HN 0.406 nan 8.360 nan 0.000 0.401 67 V N 2.758 122.809 119.914 0.228 0.000 2.350 67 V HA 0.484 4.597 4.120 -0.012 0.000 0.285 67 V C 0.251 176.286 176.094 -0.100 0.000 1.014 67 V CA -0.701 61.681 62.300 0.136 0.000 0.831 67 V CB 1.579 33.515 31.823 0.188 0.000 1.000 67 V HN 0.768 nan 8.190 nan 0.000 0.433 68 G N 2.908 111.521 108.800 -0.312 0.000 2.384 68 G HA2 0.392 4.345 3.960 -0.012 0.000 0.316 68 G HA3 0.392 4.345 3.960 -0.012 0.000 0.316 68 G C -0.490 174.105 174.900 -0.509 0.000 1.160 68 G CA -0.423 44.103 45.100 -0.956 0.000 0.936 68 G HN 0.520 nan 8.290 nan 0.000 0.455 69 N N 2.019 120.507 118.700 -0.354 0.000 2.558 69 N HA 0.392 5.125 4.740 -0.012 0.000 0.242 69 N C 0.978 176.558 175.510 0.117 0.000 0.979 69 N CA -0.315 52.681 53.050 -0.090 0.000 0.931 69 N CB 1.648 40.076 38.487 -0.098 0.000 1.122 69 N HN 0.364 nan 8.380 nan 0.000 0.508 70 A N 2.963 125.896 122.820 0.187 0.000 2.119 70 A HA 0.120 4.432 4.320 -0.012 0.000 0.216 70 A C 1.875 179.503 177.584 0.074 0.000 1.152 70 A CA 1.217 53.361 52.037 0.178 0.000 0.708 70 A CB -0.278 18.807 19.000 0.142 0.000 0.805 70 A HN 0.650 nan 8.150 nan 0.000 0.460 71 A N 0.182 123.023 122.820 0.033 0.000 2.067 71 A HA 0.006 4.318 4.320 -0.012 0.000 0.219 71 A C 2.312 179.903 177.584 0.011 0.000 1.158 71 A CA 1.991 54.033 52.037 0.009 0.000 0.661 71 A CB -0.438 18.552 19.000 -0.017 0.000 0.801 71 A HN 0.923 nan 8.150 nan 0.000 0.452 72 S N -3.047 112.665 115.700 0.020 0.000 2.506 72 S HA 0.412 4.874 4.470 -0.012 0.000 0.219 72 S C 1.354 175.980 174.600 0.043 0.000 1.031 72 S CA 1.133 59.345 58.200 0.019 0.000 0.911 72 S CB 0.006 63.208 63.200 0.003 0.000 0.812 72 S HN 1.874 nan 8.310 nan 0.000 0.497 73 G N 1.484 110.333 108.800 0.082 0.000 2.137 73 G HA2 -0.219 3.733 3.960 -0.012 0.000 0.237 73 G HA3 -0.219 3.733 3.960 -0.012 0.000 0.237 73 G C -0.117 174.869 174.900 0.144 0.000 1.002 73 G CA -0.007 45.161 45.100 0.113 0.000 0.702 73 G HN 0.671 nan 8.290 nan 0.000 0.515 74 R N -0.645 119.927 120.500 0.121 0.000 2.673 74 R HA 0.686 5.019 4.340 -0.012 0.000 0.281 74 R C -0.572 175.697 176.300 -0.053 0.000 0.991 74 R CA -0.423 55.722 56.100 0.075 0.000 0.896 74 R CB 1.944 32.272 30.300 0.047 0.000 1.201 74 R HN 0.151 nan 8.270 nan 0.000 0.457 75 T N 0.866 115.367 114.554 -0.088 0.000 2.895 75 T HA 0.502 4.845 4.350 -0.012 0.000 0.283 75 T C -1.620 173.085 174.700 0.007 0.000 1.014 75 T CA -0.496 61.456 62.100 -0.247 0.000 1.037 75 T CB 0.787 69.437 68.868 -0.364 0.000 1.006 75 T HN 0.539 nan 8.240 nan 0.000 0.468 76 W N 4.124 125.326 121.300 -0.164 0.000 2.702 76 W HA 0.665 5.317 4.660 -0.013 0.000 0.331 76 W C -1.389 175.084 176.519 -0.077 0.000 1.049 76 W CA -0.770 56.520 57.345 -0.091 0.000 1.230 76 W CB 1.101 30.515 29.460 -0.076 0.000 1.408 76 W HN 0.569 nan 8.180 nan 0.000 0.492 77 K N 4.673 124.571 120.400 -0.837 0.000 2.426 77 K HA 0.238 4.551 4.320 -0.012 0.000 0.254 77 K C -0.921 174.938 176.600 -1.235 0.000 0.936 77 K CA -0.962 54.825 56.287 -0.834 0.000 0.801 77 K CB 2.384 34.630 32.500 -0.424 0.000 1.139 77 K HN 0.494 nan 8.250 nan 0.000 0.424 78 Q N 3.117 122.241 119.800 -1.128 0.000 2.256 78 Q HA 0.289 4.622 4.340 -0.012 0.000 0.257 78 Q C -1.207 174.619 176.000 -0.291 0.000 0.936 78 Q CA -0.489 54.945 55.803 -0.615 0.000 0.903 78 Q CB 1.073 29.664 28.738 -0.245 0.000 1.263 78 Q HN 0.445 nan 8.270 nan 0.000 0.440 79 K N 2.401 122.737 120.400 -0.107 0.000 2.468 79 K HA 0.546 4.859 4.320 -0.012 0.000 0.252 79 K C -1.573 175.094 176.600 0.112 0.000 0.932 79 K CA -0.770 55.506 56.287 -0.018 0.000 0.794 79 K CB 2.426 34.864 32.500 -0.102 0.000 1.241 79 K HN 0.363 nan 8.250 nan 0.000 0.428 80 V N 1.664 121.728 119.914 0.250 0.000 2.531 80 V HA 0.470 4.582 4.120 -0.012 0.000 0.301 80 V C -0.505 175.577 176.094 -0.021 0.000 1.034 80 V CA -1.002 61.349 62.300 0.085 0.000 0.865 80 V CB 1.616 33.521 31.823 0.138 0.000 0.995 80 V HN 0.917 nan 8.190 nan 0.000 0.424 81 A N 4.269 126.918 122.820 -0.284 0.000 2.301 81 A HA 0.763 5.076 4.320 -0.012 0.000 0.298 81 A C -1.175 176.164 177.584 -0.409 0.000 1.185 81 A CA -0.169 51.639 52.037 -0.382 0.000 0.830 81 A CB 0.201 18.652 19.000 -0.915 0.000 1.112 81 A HN 0.761 nan 8.150 nan 0.000 0.508 82 Y N 1.652 121.998 120.300 0.078 0.000 2.575 82 Y HA 0.486 5.029 4.550 -0.011 0.000 0.326 82 Y C 0.993 176.985 175.900 0.153 0.000 0.979 82 Y CA -0.086 58.072 58.100 0.096 0.000 1.286 82 Y CB 1.708 40.237 38.460 0.115 0.000 1.093 82 Y HN 0.828 nan 8.280 nan 0.000 0.501 83 G N 2.642 111.556 108.800 0.190 0.000 2.437 83 G HA2 0.621 4.574 3.960 -0.012 0.000 0.319 83 G HA3 0.621 4.574 3.960 -0.012 0.000 0.319 83 G C -0.731 174.259 174.900 0.150 0.000 1.158 83 G CA -1.062 44.158 45.100 0.200 0.000 0.899 83 G HN 0.520 nan 8.290 nan 0.000 0.502 84 R N 0.438 121.015 120.500 0.128 0.000 2.297 84 R HA 0.408 4.741 4.340 -0.012 0.000 0.308 84 R C -0.263 176.079 176.300 0.070 0.000 1.029 84 R CA -0.328 55.828 56.100 0.093 0.000 0.929 84 R CB 1.684 32.032 30.300 0.079 0.000 1.046 84 R HN 0.580 nan 8.270 nan 0.000 0.461 85 E N 1.655 121.889 120.200 0.057 0.000 2.312 85 E HA 0.321 4.664 4.350 -0.012 0.000 0.267 85 E C -1.132 175.488 176.600 0.035 0.000 0.894 85 E CA -1.159 55.266 56.400 0.042 0.000 0.773 85 E CB 1.874 31.595 29.700 0.035 0.000 1.241 85 E HN 0.205 nan 8.360 nan 0.000 0.432 86 R N 0.768 121.284 120.500 0.028 0.000 2.540 86 R HA 0.502 4.835 4.340 -0.012 0.000 0.287 86 R C -1.101 175.211 176.300 0.019 0.000 0.980 86 R CA 0.160 56.274 56.100 0.023 0.000 0.966 86 R CB 1.425 31.738 30.300 0.020 0.000 1.106 86 R HN 0.514 nan 8.270 nan 0.000 0.480 91 E N 0.924 121.136 120.200 0.021 0.000 2.354 91 E HA 0.391 4.734 4.350 -0.012 0.000 0.269 91 E C -0.520 176.098 176.600 0.031 0.000 1.036 91 E CA 0.324 56.740 56.400 0.027 0.000 0.876 91 E CB 1.391 31.108 29.700 0.029 0.000 1.009 91 E HN 0.364 nan 8.360 nan 0.000 0.416 92 Q N 1.752 121.574 119.800 0.038 0.000 2.397 92 Q HA 0.421 4.754 4.340 -0.012 0.000 0.275 92 Q C -0.659 175.379 176.000 0.065 0.000 1.090 92 Q CA -0.791 55.039 55.803 0.045 0.000 0.809 92 Q CB 2.131 30.891 28.738 0.038 0.000 1.362 92 Q HN 0.383 nan 8.270 nan 0.000 0.431 93 L N 1.143 122.417 121.223 0.084 0.000 2.349 93 L HA 0.348 4.681 4.340 -0.012 0.000 0.275 93 L C -0.618 176.326 176.870 0.123 0.000 1.115 93 L CA -0.501 54.420 54.840 0.136 0.000 0.820 93 L CB 0.747 42.923 42.059 0.195 0.000 1.135 93 L HN 0.603 nan 8.230 nan 0.000 0.445 94 C N 3.001 122.362 119.300 0.102 0.000 2.271 94 C HA 0.223 4.676 4.460 -0.012 0.000 0.323 94 C C 0.443 175.404 174.990 -0.048 0.000 1.245 94 C CA -0.890 58.148 59.018 0.033 0.000 1.548 94 C CB 0.554 28.302 27.740 0.013 0.000 2.214 94 C HN 0.634 nan 8.230 nan 0.000 0.477 95 E N 4.076 124.212 120.200 -0.108 0.000 2.259 95 E HA 0.279 4.622 4.350 -0.012 0.000 0.281 95 E C -0.530 175.894 176.600 -0.294 0.000 1.037 95 E CA 0.133 56.306 56.400 -0.380 0.000 0.854 95 E CB 0.619 30.145 29.700 -0.291 0.000 1.051 95 E HN 0.725 nan 8.360 nan 0.000 0.409 96 R N 5.428 125.707 120.500 -0.368 0.000 2.510 96 R HA 0.364 4.697 4.340 -0.012 0.000 0.294 96 R C -2.647 173.500 176.300 -0.254 0.000 1.056 96 R CA -1.884 54.064 56.100 -0.253 0.000 0.918 96 R CB 1.895 32.061 30.300 -0.222 0.000 1.187 96 R HN 0.368 nan 8.270 nan 0.000 0.437 97 P HA 0.231 nan 4.420 nan 0.000 0.274 97 P C -0.756 176.474 177.300 -0.118 0.000 1.231 97 P CA -0.293 62.737 63.100 -0.118 0.000 0.790 97 P CB 0.855 32.518 31.700 -0.063 0.000 0.951 98 L N 0.969 122.131 121.223 -0.101 0.000 2.286 98 L HA 0.444 4.777 4.340 -0.012 0.000 0.265 98 L C 0.210 177.037 176.870 -0.071 0.000 1.012 98 L CA -1.166 53.613 54.840 -0.101 0.000 0.818 98 L CB 0.915 42.901 42.059 -0.121 0.000 1.337 98 L HN 0.200 nan 8.230 nan 0.000 0.438 99 D N 0.829 121.192 120.400 -0.062 0.000 2.472 99 D HA 0.032 4.665 4.640 -0.012 0.000 0.237 99 D C -0.547 175.699 176.300 -0.090 0.000 1.141 99 D CA 0.134 54.104 54.000 -0.051 0.000 0.875 99 D CB 0.483 41.261 40.800 -0.037 0.000 1.192 99 D HN 0.289 nan 8.370 nan 0.000 0.450 100 D N 1.234 121.580 120.400 -0.089 0.000 2.400 100 D HA 0.089 4.722 4.640 -0.012 0.000 0.238 100 D C 0.401 176.590 176.300 -0.186 0.000 1.157 100 D CA 0.496 54.369 54.000 -0.212 0.000 0.889 100 D CB 0.688 41.433 40.800 -0.091 0.000 1.199 100 D HN 0.318 nan 8.370 nan 0.000 0.436 101 E N -0.201 119.821 120.200 -0.296 0.000 2.340 101 E HA 0.466 4.809 4.350 -0.012 0.000 0.273 101 E C -1.455 175.054 176.600 -0.152 0.000 0.891 101 E CA -0.631 55.669 56.400 -0.166 0.000 0.757 101 E CB 2.066 31.675 29.700 -0.151 0.000 1.231 101 E HN 0.283 nan 8.360 nan 0.000 0.439 102 T N 1.178 115.711 114.554 -0.037 0.000 2.906 102 T HA 0.816 5.158 4.350 -0.012 0.000 0.295 102 T C -0.719 173.994 174.700 0.022 0.000 1.061 102 T CA 0.021 62.134 62.100 0.021 0.000 1.000 102 T CB 1.504 70.430 68.868 0.096 0.000 1.103 102 T HN 0.638 nan 8.240 nan 0.000 0.486 103 G N 2.715 111.539 108.800 0.040 0.000 2.619 103 G HA2 0.666 4.619 3.960 -0.012 0.000 0.305 103 G HA3 0.666 4.619 3.960 -0.012 0.000 0.305 103 G C -3.223 171.729 174.900 0.088 0.000 1.330 103 G CA -0.982 44.151 45.100 0.055 0.000 0.789 103 G HN 0.602 nan 8.290 nan 0.000 0.487 104 P HA 0.482 nan 4.420 nan 0.000 0.269 104 P C -1.092 176.337 177.300 0.214 0.000 1.217 104 P CA 0.105 63.274 63.100 0.115 0.000 0.783 104 P CB 0.521 32.265 31.700 0.073 0.000 0.898 109 F N 0.786 120.989 119.950 0.422 0.000 2.171 109 F HA 0.005 4.525 4.527 -0.011 0.000 0.300 109 F C 1.221 177.169 175.800 0.247 0.000 1.090 109 F CA 1.198 59.380 58.000 0.304 0.000 1.293 109 F CB 0.082 39.308 39.000 0.377 0.000 1.013 109 F HN 0.172 nan 8.300 nan 0.000 0.486 110 L N 1.062 122.573 121.223 0.480 0.000 2.366 110 L HA 0.383 4.715 4.340 -0.012 0.000 0.266 110 L C -2.546 174.480 176.870 0.260 0.000 1.010 110 L CA -2.138 52.847 54.840 0.242 0.000 0.879 110 L CB 1.084 43.211 42.059 0.112 0.000 1.228 110 L HN -0.299 nan 8.230 nan 0.000 0.439 111 P HA 0.117 nan 4.420 nan 0.000 0.270 111 P C 0.459 177.571 177.300 -0.313 0.000 1.223 111 P CA -0.365 62.726 63.100 -0.015 0.000 0.785 111 P CB 0.855 32.509 31.700 -0.076 0.000 0.923 112 R N 1.691 121.754 120.500 -0.728 0.000 2.096 112 R HA -0.150 4.183 4.340 -0.012 0.000 0.235 112 R C 0.635 176.657 176.300 -0.463 0.000 1.127 112 R CA 1.879 57.422 56.100 -0.928 0.000 0.968 112 R CB -0.287 29.404 30.300 -1.015 0.000 0.861 112 R HN 0.590 nan 8.270 nan 0.000 0.440 113 D N -0.147 120.045 120.400 -0.346 0.000 2.388 113 D HA -0.054 4.579 4.640 -0.012 0.000 0.221 113 D C 1.626 177.749 176.300 -0.294 0.000 1.133 113 D CA 0.221 54.052 54.000 -0.283 0.000 0.831 113 D CB -0.084 40.587 40.800 -0.215 0.000 0.962 113 D HN 0.152 nan 8.370 nan 0.000 0.502 114 V N -1.217 118.500 119.914 -0.329 0.000 2.250 114 V HA -0.320 3.793 4.120 -0.012 0.000 0.250 114 V C 2.122 177.907 176.094 -0.515 0.000 1.060 114 V CA 1.095 63.144 62.300 -0.419 0.000 1.030 114 V CB -0.960 30.579 31.823 -0.475 0.000 0.643 114 V HN 0.125 nan 8.190 nan 0.000 0.445 115 L N 1.401 122.324 121.223 -0.499 0.000 2.046 115 L HA -0.095 4.238 4.340 -0.012 0.000 0.208 115 L C 2.943 179.604 176.870 -0.348 0.000 1.077 115 L CA 2.569 57.128 54.840 -0.468 0.000 0.747 115 L CB -1.292 40.411 42.059 -0.595 0.000 0.896 115 L HN 0.617 nan 8.230 nan 0.000 0.432 116 R N -0.312 119.996 120.500 -0.320 0.000 2.161 116 R HA -0.063 4.270 4.340 -0.012 0.000 0.213 116 R C 2.191 178.390 176.300 -0.169 0.000 1.055 116 R CA 0.840 56.803 56.100 -0.228 0.000 0.996 116 R CB -0.467 29.703 30.300 -0.216 0.000 0.901 116 R HN 0.271 nan 8.270 nan 0.000 0.456 117 R N 1.374 121.763 120.500 -0.186 0.000 2.119 117 R HA 0.104 4.436 4.340 -0.012 0.000 0.222 117 R C 1.150 177.381 176.300 -0.115 0.000 1.088 117 R CA 1.157 57.174 56.100 -0.139 0.000 0.984 117 R CB -0.132 30.083 30.300 -0.141 0.000 0.884 117 R HN 0.301 nan 8.270 nan 0.000 0.447 118 L N 0.979 122.110 121.223 -0.153 0.000 2.928 118 L HA 0.414 4.747 4.340 -0.012 0.000 0.246 118 L C 0.341 177.206 176.870 -0.008 0.000 1.239 118 L CA -0.032 54.762 54.840 -0.077 0.000 1.035 118 L CB 0.468 42.467 42.059 -0.100 0.000 1.360 118 L HN 0.600 nan 8.230 nan 0.000 0.529 119 G N 1.522 110.305 108.800 -0.029 0.000 2.421 119 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.300 119 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.300 119 G C 0.620 175.576 174.900 0.093 0.000 0.974 119 G CA 0.399 45.512 45.100 0.021 0.000 1.062 119 G HN 0.588 nan 8.290 nan 0.000 0.514 120 A N -0.239 122.646 122.820 0.108 0.000 2.520 120 A HA 0.527 4.839 4.320 -0.012 0.000 0.235 120 A C 0.936 178.738 177.584 0.364 0.000 1.065 120 A CA 0.603 52.802 52.037 0.269 0.000 0.764 120 A CB 0.289 19.463 19.000 0.290 0.000 1.002 120 A HN 0.817 nan 8.150 nan 0.000 0.502 121 R N 1.248 121.926 120.500 0.297 0.000 2.338 121 R HA 0.173 4.506 4.340 -0.012 0.000 0.317 121 R C -0.368 175.954 176.300 0.038 0.000 0.968 121 R CA -0.519 55.695 56.100 0.190 0.000 0.849 121 R CB 0.456 30.801 30.300 0.075 0.000 1.128 121 R HN 0.961 nan 8.270 nan 0.000 0.448 122 H N 6.803 125.725 119.070 -0.246 0.000 3.160 122 H HA 0.063 4.612 4.556 -0.011 0.000 0.257 122 H C -0.039 175.044 175.328 -0.408 0.000 1.140 122 H CA 0.255 55.839 56.048 -0.774 0.000 1.492 122 H CB 0.047 29.215 29.762 -0.991 0.000 1.529 122 H HN 0.488 nan 8.280 nan 0.000 0.490 123 I N 3.290 123.463 120.570 -0.661 0.000 3.156 123 I HA 0.119 4.281 4.170 -0.012 0.000 0.306 123 I C 1.791 177.447 176.117 -0.768 0.000 1.048 123 I CA -0.306 60.698 61.300 -0.493 0.000 1.207 123 I CB 0.525 38.347 38.000 -0.296 0.000 1.456 123 I HN 0.544 nan 8.210 nan 0.000 0.616 124 G N 1.437 109.989 108.800 -0.414 0.000 2.504 124 G HA2 0.069 4.022 3.960 -0.012 0.000 0.291 124 G HA3 0.069 4.022 3.960 -0.012 0.000 0.291 124 G C -0.084 174.642 174.900 -0.291 0.000 1.345 124 G CA -0.418 44.494 45.100 -0.313 0.000 1.090 124 G HN 0.568 nan 8.290 nan 0.000 0.591 125 R N -0.045 120.391 120.500 -0.107 0.000 2.229 125 R HA 0.322 4.655 4.340 -0.012 0.000 0.328 125 R C 0.139 176.425 176.300 -0.023 0.000 1.009 125 R CA -0.564 55.515 56.100 -0.035 0.000 0.864 125 R CB 1.190 31.501 30.300 0.018 0.000 1.085 125 R HN 0.272 nan 8.270 nan 0.000 0.453 126 R N 2.816 123.315 120.500 -0.001 0.000 2.532 126 R HA 0.299 4.631 4.340 -0.012 0.000 0.295 126 R C -0.917 175.355 176.300 -0.047 0.000 0.968 126 R CA -0.700 55.379 56.100 -0.036 0.000 0.916 126 R CB 1.789 32.047 30.300 -0.070 0.000 1.124 126 R HN 0.333 nan 8.270 nan 0.000 0.463 127 V N 4.712 124.590 119.914 -0.059 0.000 2.427 127 V HA 0.177 4.289 4.120 -0.012 0.000 0.268 127 V C -0.045 175.995 176.094 -0.089 0.000 1.046 127 V CA -0.230 62.039 62.300 -0.051 0.000 0.970 127 V CB 1.305 33.106 31.823 -0.036 0.000 1.001 127 V HN 0.383 nan 8.190 nan 0.000 0.476 128 V N 6.482 126.348 119.914 -0.080 0.000 2.444 128 V HA 0.415 4.528 4.120 -0.012 0.000 0.294 128 V C 0.330 176.400 176.094 -0.040 0.000 1.022 128 V CA -0.786 61.453 62.300 -0.101 0.000 0.850 128 V CB 1.531 33.266 31.823 -0.147 0.000 0.992 128 V HN 0.837 nan 8.190 nan 0.000 0.426 129 L N 5.035 126.237 121.223 -0.035 0.000 3.678 129 L HA -0.257 4.076 4.340 -0.012 0.000 0.425 129 L C 1.443 178.310 176.870 -0.005 0.000 1.240 129 L CA 0.776 55.609 54.840 -0.012 0.000 0.876 129 L CB -1.541 40.523 42.059 0.009 0.000 1.766 129 L HN 1.196 nan 8.230 nan 0.000 0.917 130 G N -1.551 107.241 108.800 -0.014 0.000 2.189 130 G HA2 -0.305 3.647 3.960 -0.012 0.000 0.267 130 G HA3 -0.305 3.647 3.960 -0.012 0.000 0.267 130 G C 0.336 175.236 174.900 -0.001 0.000 0.975 130 G CA 0.526 45.621 45.100 -0.008 0.000 0.644 130 G HN 0.307 nan 8.290 nan 0.000 0.537 131 R N 0.499 121.000 120.500 0.002 0.000 2.562 131 R HA 0.438 4.771 4.340 -0.012 0.000 0.298 131 R C -0.124 176.184 176.300 0.013 0.000 0.961 131 R CA -0.921 55.187 56.100 0.013 0.000 0.881 131 R CB 1.029 31.344 30.300 0.024 0.000 1.159 131 R HN 0.262 nan 8.270 nan 0.000 0.450 132 E N 1.599 121.811 120.200 0.020 0.000 2.415 132 E HA 0.207 4.550 4.350 -0.012 0.000 0.260 132 E C -0.515 176.116 176.600 0.052 0.000 1.016 132 E CA 0.186 56.602 56.400 0.027 0.000 0.924 132 E CB 0.966 30.683 29.700 0.029 0.000 0.961 132 E HN 0.530 nan 8.360 nan 0.000 0.459 133 A N 4.180 127.038 122.820 0.063 0.000 2.355 133 A HA 0.338 4.650 4.320 -0.012 0.000 0.317 133 A C -0.575 177.093 177.584 0.139 0.000 1.094 133 A CA -0.880 51.229 52.037 0.120 0.000 0.764 133 A CB 1.008 20.091 19.000 0.140 0.000 1.230 133 A HN 0.369 nan 8.150 nan 0.000 0.448 134 D N 1.832 122.329 120.400 0.162 0.000 2.312 134 D HA 0.419 5.052 4.640 -0.012 0.000 0.252 134 D C 0.442 176.690 176.300 -0.087 0.000 1.150 134 D CA 0.645 54.675 54.000 0.050 0.000 0.870 134 D CB 1.641 42.570 40.800 0.214 0.000 1.153 134 D HN 0.653 nan 8.370 nan 0.000 0.457 135 G N 1.995 110.578 108.800 -0.362 0.000 2.325 135 G HA2 0.349 4.301 3.960 -0.012 0.000 0.298 135 G HA3 0.349 4.301 3.960 -0.012 0.000 0.298 135 G C -1.014 173.489 174.900 -0.663 0.000 1.134 135 G CA -0.703 44.067 45.100 -0.549 0.000 0.876 135 G HN 0.405 nan 8.290 nan 0.000 0.452 136 W N 2.166 123.307 121.300 -0.264 0.000 2.336 136 W HA 0.518 5.172 4.660 -0.010 0.000 0.315 136 W C 0.492 176.984 176.519 -0.045 0.000 1.016 136 W CA -0.970 56.325 57.345 -0.084 0.000 1.318 136 W CB 1.538 30.991 29.460 -0.012 0.000 1.247 136 W HN 0.380 nan 8.180 nan 0.000 0.414 137 R N 3.334 123.903 120.500 0.115 0.000 2.428 137 R HA 0.609 4.941 4.340 -0.012 0.000 0.294 137 R C -1.120 175.286 176.300 0.176 0.000 1.000 137 R CA -0.531 55.585 56.100 0.027 0.000 0.960 137 R CB 1.009 31.262 30.300 -0.078 0.000 1.076 137 R HN 0.531 nan 8.270 nan 0.000 0.475 138 Y N -0.284 120.020 120.300 0.006 0.000 2.624 138 Y HA 0.227 4.769 4.550 -0.012 0.000 0.334 138 Y C -0.964 174.938 175.900 0.003 0.000 1.155 138 Y CA -1.477 56.630 58.100 0.012 0.000 1.046 138 Y CB 0.649 39.116 38.460 0.013 0.000 1.316 138 Y HN 0.684 nan 8.280 nan 0.000 0.457 145 P HA 0.830 nan 4.420 nan 0.000 0.332 145 P C -1.193 176.009 177.300 -0.164 0.000 1.233 145 P CA -0.268 62.767 63.100 -0.107 0.000 0.836 145 P CB 1.842 33.474 31.700 -0.114 0.000 1.369 146 S N -2.552 112.942 115.700 -0.344 0.000 2.567 146 S HA 0.631 5.094 4.470 -0.012 0.000 0.270 146 S C -1.224 172.992 174.600 -0.641 0.000 1.152 146 S CA -0.595 57.371 58.200 -0.390 0.000 0.835 146 S CB 1.269 64.312 63.200 -0.262 0.000 1.115 146 S HN 0.822 nan 8.310 nan 0.000 0.459 147 T N 0.844 115.185 114.554 -0.355 0.000 2.952 147 T HA 0.632 4.975 4.350 -0.012 0.000 0.305 147 T C -1.973 172.661 174.700 -0.109 0.000 1.064 147 T CA -0.550 61.382 62.100 -0.280 0.000 1.008 147 T CB 1.255 69.959 68.868 -0.273 0.000 1.078 147 T HN 0.955 nan 8.240 nan 0.000 0.459 148 L N 5.530 126.744 121.223 -0.014 0.000 2.325 148 L HA 0.661 4.994 4.340 -0.012 0.000 0.281 148 L C -1.730 175.102 176.870 -0.064 0.000 1.004 148 L CA -0.652 54.231 54.840 0.071 0.000 0.823 148 L CB 1.000 43.174 42.059 0.191 0.000 1.236 148 L HN 0.725 nan 8.230 nan 0.000 0.415 149 Y N 5.671 126.049 120.300 0.130 0.000 2.341 149 Y HA 0.573 5.120 4.550 -0.006 0.000 0.340 149 Y C -0.441 175.518 175.900 0.099 0.000 0.997 149 Y CA -0.594 57.572 58.100 0.109 0.000 1.149 149 Y CB 1.277 39.767 38.460 0.051 0.000 1.171 149 Y HN 0.364 nan 8.280 nan 0.000 0.494 150 L N 3.674 125.056 121.223 0.266 0.000 2.334 150 L HA 0.261 4.594 4.340 -0.012 0.000 0.276 150 L C -0.080 176.879 176.870 0.147 0.000 1.014 150 L CA -1.088 53.844 54.840 0.153 0.000 0.815 150 L CB 1.285 43.449 42.059 0.175 0.000 1.268 150 L HN 0.605 nan 8.230 nan 0.000 0.428 151 D N 2.188 122.631 120.400 0.073 0.000 2.472 151 D HA -0.009 4.623 4.640 -0.012 0.000 0.248 151 D C 0.847 177.198 176.300 0.085 0.000 1.174 151 D CA 0.415 54.455 54.000 0.067 0.000 0.883 151 D CB 1.371 42.189 40.800 0.031 0.000 1.149 151 D HN 0.697 nan 8.370 nan 0.000 0.488 152 A N 3.906 126.785 122.820 0.098 0.000 2.125 152 A HA -0.007 4.306 4.320 -0.012 0.000 0.219 152 A C 1.903 179.531 177.584 0.073 0.000 1.156 152 A CA 1.689 53.791 52.037 0.108 0.000 0.671 152 A CB -0.035 19.025 19.000 0.100 0.000 0.794 152 A HN 0.641 nan 8.150 nan 0.000 0.459 153 A N -0.374 122.477 122.820 0.052 0.000 1.887 153 A HA 0.136 4.448 4.320 -0.012 0.000 0.210 153 A C 2.329 179.931 177.584 0.029 0.000 1.221 153 A CA 1.605 53.664 52.037 0.037 0.000 0.635 153 A CB -0.535 18.484 19.000 0.031 0.000 0.881 153 A HN 0.903 nan 8.150 nan 0.000 0.456 154 S N -2.356 113.359 115.700 0.024 0.000 2.511 154 S HA 0.401 4.863 4.470 -0.012 0.000 0.214 154 S C 1.433 176.030 174.600 -0.005 0.000 0.997 154 S CA 1.165 59.373 58.200 0.013 0.000 0.908 154 S CB 0.191 63.400 63.200 0.014 0.000 0.803 154 S HN 1.935 nan 8.310 nan 0.000 0.504 155 G N 1.847 110.645 108.800 -0.004 0.000 2.162 155 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.260 155 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.260 155 G C 0.213 175.047 174.900 -0.110 0.000 0.976 155 G CA 0.459 45.538 45.100 -0.035 0.000 0.655 155 G HN 1.205 nan 8.290 nan 0.000 0.533 156 T N -0.631 113.851 114.554 -0.120 0.000 2.910 156 T HA 0.598 4.941 4.350 -0.012 0.000 0.293 156 T C -2.285 172.231 174.700 -0.306 0.000 1.015 156 T CA -1.619 60.329 62.100 -0.253 0.000 1.094 156 T CB 2.197 70.966 68.868 -0.164 0.000 0.968 156 T HN 0.054 nan 8.240 nan 0.000 0.521 157 P HA 0.159 nan 4.420 nan 0.000 0.268 157 P C -0.060 177.165 177.300 -0.124 0.000 1.204 157 P CA -0.409 62.390 63.100 -0.501 0.000 0.768 157 P CB 0.485 31.463 31.700 -1.204 0.000 0.842 158 L N 2.284 123.585 121.223 0.131 0.000 2.600 158 L HA 0.353 4.685 4.340 -0.012 0.000 0.213 158 L C 0.748 177.798 176.870 0.301 0.000 1.045 158 L CA 1.187 56.161 54.840 0.223 0.000 0.863 158 L CB -0.364 41.773 42.059 0.130 0.000 1.189 158 L HN 0.357 nan 8.230 nan 0.000 0.484 159 R N -0.170 120.518 120.500 0.313 0.000 2.535 159 R HA 0.467 4.800 4.340 -0.012 0.000 0.274 159 R C -1.581 174.909 176.300 0.316 0.000 1.090 159 R CA -0.496 55.730 56.100 0.211 0.000 0.930 159 R CB 1.699 32.038 30.300 0.065 0.000 1.223 159 R HN -0.051 nan 8.270 nan 0.000 0.441 160 M N 4.718 124.441 119.600 0.205 0.000 2.167 160 M HA 0.390 4.863 4.480 -0.012 0.000 0.333 160 M C -1.790 174.520 176.300 0.016 0.000 1.030 160 M CA -0.636 54.767 55.300 0.172 0.000 0.963 160 M CB 1.864 34.608 32.600 0.240 0.000 1.589 160 M HN 0.321 nan 8.290 nan 0.000 0.431 161 V N 4.619 124.551 119.914 0.029 0.000 2.357 161 V HA 0.527 4.640 4.120 -0.012 0.000 0.284 161 V C -0.339 175.708 176.094 -0.078 0.000 1.018 161 V CA -0.555 61.715 62.300 -0.049 0.000 0.841 161 V CB 1.505 33.345 31.823 0.028 0.000 0.991 161 V HN 0.867 nan 8.190 nan 0.000 0.437 162 T N 4.370 118.859 114.554 -0.107 0.000 2.821 162 T HA 0.723 5.066 4.350 -0.012 0.000 0.307 162 T C 0.368 175.044 174.700 -0.042 0.000 1.034 162 T CA 0.418 62.474 62.100 -0.074 0.000 0.953 162 T CB 0.886 69.720 68.868 -0.057 0.000 0.968 162 T HN 1.426 nan 8.240 nan 0.000 0.462 168 R N 1.688 122.225 120.500 0.061 0.000 2.407 168 R HA 0.887 5.219 4.340 -0.012 0.000 0.303 168 R C -0.508 175.879 176.300 0.146 0.000 0.981 168 R CA 0.355 56.520 56.100 0.109 0.000 0.905 168 R CB 1.432 31.788 30.300 0.092 0.000 1.099 168 R HN 0.444 nan 8.270 nan 0.000 0.459 169 A N 2.312 125.249 122.820 0.195 0.000 2.486 169 A HA 0.486 4.799 4.320 -0.012 0.000 0.300 169 A C -1.213 176.391 177.584 0.034 0.000 1.048 169 A CA -0.663 51.438 52.037 0.107 0.000 0.696 169 A CB 1.913 20.917 19.000 0.006 0.000 1.278 169 A HN 0.657 nan 8.150 nan 0.000 0.405 170 S N 1.680 117.206 115.700 -0.290 0.000 2.537 170 S HA 0.671 5.134 4.470 -0.012 0.000 0.275 170 S C -0.470 173.736 174.600 -0.658 0.000 1.272 170 S CA -0.429 57.188 58.200 -0.971 0.000 1.050 170 S CB -0.025 62.565 63.200 -1.017 0.000 0.961 170 S HN 0.548 nan 8.310 nan 0.000 0.496 171 L N 4.758 125.469 121.223 -0.854 0.000 2.346 171 L HA 0.619 4.952 4.340 -0.012 0.000 0.276 171 L C 0.052 176.468 176.870 -0.757 0.000 1.006 171 L CA -0.639 53.731 54.840 -0.782 0.000 0.817 171 L CB 1.924 43.291 42.059 -1.152 0.000 1.272 171 L HN 0.731 nan 8.230 nan 0.000 0.421 172 R N 1.701 121.895 120.500 -0.510 0.000 2.514 172 R HA 0.406 4.738 4.340 -0.012 0.000 0.296 172 R C -1.580 174.342 176.300 -0.631 0.000 1.012 172 R CA -0.551 55.252 56.100 -0.494 0.000 0.897 172 R CB 1.820 31.851 30.300 -0.448 0.000 1.184 172 R HN 0.522 nan 8.270 nan 0.000 0.440 173 D N 3.514 123.615 120.400 -0.498 0.000 2.181 173 D HA 0.300 4.933 4.640 -0.012 0.000 0.248 173 D C -0.965 174.986 176.300 -0.582 0.000 1.020 173 D CA 0.033 53.792 54.000 -0.401 0.000 0.891 173 D CB 1.085 41.850 40.800 -0.058 0.000 1.187 173 D HN 0.343 nan 8.370 nan 0.000 0.443 174 F N 1.775 121.776 119.950 0.085 0.000 2.564 174 F HA 0.278 4.798 4.527 -0.011 0.000 0.368 174 F C -1.536 174.294 175.800 0.049 0.000 1.127 174 F CA -1.736 56.319 58.000 0.091 0.000 1.170 174 F CB 1.823 40.882 39.000 0.099 0.000 1.397 174 F HN 0.128 nan 8.300 nan 0.000 0.493 175 P HA -0.003 nan 4.420 nan 0.000 0.236 175 P C -0.126 177.233 177.300 0.099 0.000 1.177 175 P CA 0.839 63.996 63.100 0.094 0.000 0.773 175 P CB 0.297 32.027 31.700 0.050 0.000 0.878 176 N N -1.452 117.322 118.700 0.123 0.000 2.636 176 N HA 0.076 4.808 4.740 -0.012 0.000 0.287 176 N C -0.904 174.682 175.510 0.128 0.000 1.817 176 N CA -0.589 52.528 53.050 0.112 0.000 0.842 176 N CB -0.636 37.916 38.487 0.109 0.000 1.353 176 N HN -0.299 nan 8.380 nan 0.000 0.500 177 V N 0.592 120.588 119.914 0.137 0.000 2.599 177 V HA 0.177 4.289 4.120 -0.012 0.000 0.300 177 V C 0.672 176.857 176.094 0.152 0.000 1.034 177 V CA 0.190 62.587 62.300 0.162 0.000 1.115 177 V CB 0.745 32.634 31.823 0.110 0.000 0.934 177 V HN 0.604 nan 8.190 nan 0.000 0.485 178 S N 3.294 119.106 115.700 0.187 0.000 2.482 178 S HA 0.417 4.880 4.470 -0.012 0.000 0.303 178 S C 0.282 175.009 174.600 0.211 0.000 1.091 178 S CA -0.736 57.570 58.200 0.177 0.000 1.057 178 S CB 1.492 64.800 63.200 0.179 0.000 1.031 178 S HN 0.812 nan 8.310 nan 0.000 0.485 179 E N 2.274 122.580 120.200 0.177 0.000 2.499 179 E HA 0.281 4.624 4.350 -0.012 0.000 0.199 179 E C 0.398 177.096 176.600 0.164 0.000 1.016 179 E CA -0.357 56.157 56.400 0.189 0.000 0.933 179 E CB 0.753 30.544 29.700 0.153 0.000 1.050 179 E HN 0.684 nan 8.360 nan 0.000 0.462 180 A N 1.663 124.578 122.820 0.158 0.000 2.366 180 A HA 0.038 4.350 4.320 -0.012 0.000 0.249 180 A C 0.415 178.088 177.584 0.148 0.000 1.084 180 A CA -0.289 51.830 52.037 0.136 0.000 0.794 180 A CB 0.310 19.387 19.000 0.128 0.000 1.034 180 A HN 0.256 nan 8.150 nan 0.000 0.491 181 E N 0.204 120.476 120.200 0.121 0.000 2.502 181 E HA 0.100 4.443 4.350 -0.012 0.000 0.261 181 E C -0.935 175.745 176.600 0.134 0.000 0.974 181 E CA 0.330 56.801 56.400 0.118 0.000 0.936 181 E CB 0.153 29.905 29.700 0.087 0.000 0.926 181 E HN 0.431 nan 8.360 nan 0.000 0.459 182 I N 6.890 127.551 120.570 0.152 0.000 2.321 182 I HA 0.242 4.405 4.170 -0.012 0.000 0.291 182 I C -2.047 174.111 176.117 0.068 0.000 0.998 182 I CA -2.364 59.019 61.300 0.139 0.000 1.227 182 I CB 1.354 39.491 38.000 0.228 0.000 1.368 182 I HN 0.403 nan 8.210 nan 0.000 0.466 183 P HA 0.036 nan 4.420 nan 0.000 0.269 183 P C 0.190 177.450 177.300 -0.066 0.000 1.209 183 P CA -0.094 62.986 63.100 -0.033 0.000 0.776 183 P CB 0.814 32.476 31.700 -0.063 0.000 0.876 184 D N 2.286 122.678 120.400 -0.014 0.000 2.149 184 D HA -0.188 4.444 4.640 -0.012 0.000 0.198 184 D C 1.828 178.083 176.300 -0.076 0.000 0.990 184 D CA 1.764 55.773 54.000 0.015 0.000 0.839 184 D CB -0.333 40.474 40.800 0.010 0.000 0.948 184 D HN 0.349 nan 8.370 nan 0.000 0.460 185 A N -0.255 122.488 122.820 -0.129 0.000 2.024 185 A HA -0.153 4.159 4.320 -0.012 0.000 0.220 185 A C 2.441 179.840 177.584 -0.308 0.000 1.164 185 A CA 1.389 53.321 52.037 -0.175 0.000 0.643 185 A CB -0.735 18.179 19.000 -0.144 0.000 0.806 185 A HN 0.222 nan 8.150 nan 0.000 0.451 186 V N -1.699 117.917 119.914 -0.497 0.000 2.392 186 V HA -0.229 3.884 4.120 -0.012 0.000 0.249 186 V C 1.638 177.186 176.094 -0.911 0.000 1.059 186 V CA 1.849 63.596 62.300 -0.922 0.000 1.051 186 V CB -0.804 30.141 31.823 -1.463 0.000 0.658 186 V HN 0.611 nan 8.190 nan 0.000 0.455 187 F N -0.556 119.203 119.950 -0.319 0.000 2.639 187 F HA 0.504 5.023 4.527 -0.013 0.000 0.302 187 F C 1.812 177.460 175.800 -0.253 0.000 1.097 187 F CA 0.057 57.895 58.000 -0.271 0.000 1.294 187 F CB -0.691 38.178 39.000 -0.219 0.000 1.027 187 F HN 0.013 nan 8.300 nan 0.000 0.550 188 A N 0.412 123.149 122.820 -0.138 0.000 2.015 188 A HA 0.221 4.534 4.320 -0.012 0.000 0.219 188 A C 1.875 179.301 177.584 -0.264 0.000 1.163 188 A CA 1.017 52.958 52.037 -0.160 0.000 0.646 188 A CB -0.778 18.129 19.000 -0.156 0.000 0.806 188 A HN 0.244 nan 8.150 nan 0.000 0.448 189 A N 0.000 122.585 122.820 -0.391 0.000 2.254 189 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 189 A CA 0.000 51.576 52.037 -0.768 0.000 0.836 189 A CB 0.000 18.223 19.000 -1.296 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486