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 3gft_1_F DATA FIRST_RESID -2 DATA SEQUENCE FQGMTEYKLV VVGAGGVGKS ALTIQLIQNH FVDEXXXXXX DSYRKQVVID DATA SEQUENCE GETCLLDILD TAXXXXXXXX XDQYMRTGEG FLCVFAINNT KSFEDIHHYR DATA SEQUENCE EQIKRVKDSE DVPMVLVGNK CDLPSRTVDT KQAQDLARSY GIPFIETSAK DATA SEQUENCE TRQGVDDAFY TLVREIRKHK 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.792 175.800 -0.013 0.000 0.967 -2 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 -2 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 -1 Q N 4.677 124.026 119.800 -0.752 0.000 2.115 -1 Q HA 0.562 4.902 4.340 0.000 0.000 0.249 -1 Q C 0.236 175.857 176.000 -0.632 0.000 0.830 -1 Q CA -0.100 55.400 55.803 -0.505 0.000 1.104 -1 Q CB 1.645 30.222 28.738 -0.268 0.000 1.207 -1 Q HN 1.105 nan 8.270 nan 0.000 0.464 0 G N 1.634 109.699 108.800 -1.224 0.000 2.440 0 G HA2 -0.061 3.899 3.960 0.000 0.000 0.684 0 G HA3 -0.061 3.899 3.960 0.000 0.000 0.684 0 G C -0.249 174.343 174.900 -0.512 0.000 1.309 0 G CA -0.751 43.969 45.100 -0.632 0.000 0.931 0 G HN 0.110 nan 8.290 nan 0.000 0.612 1 M N -0.093 119.467 119.600 -0.066 0.000 2.224 1 M HA 0.344 4.824 4.480 0.000 0.000 0.297 1 M C 0.473 176.751 176.300 -0.037 0.000 1.047 1 M CA 0.751 56.101 55.300 0.083 0.000 1.125 1 M CB -1.692 30.949 32.600 0.069 0.000 1.413 1 M HN 0.840 nan 8.290 nan 0.000 0.431 2 T N 1.759 116.319 114.554 0.010 0.000 2.901 2 T HA 0.219 4.569 4.350 0.000 0.000 0.301 2 T C 0.101 174.655 174.700 -0.243 0.000 1.012 2 T CA -0.353 61.645 62.100 -0.170 0.000 1.135 2 T CB 0.421 69.147 68.868 -0.237 0.000 0.936 2 T HN 0.654 nan 8.240 nan 0.000 0.539 3 E N 1.804 121.822 120.200 -0.304 0.000 2.197 3 E HA 0.321 4.671 4.350 0.000 0.000 0.281 3 E C -1.389 174.982 176.600 -0.382 0.000 0.995 3 E CA -0.687 55.579 56.400 -0.223 0.000 0.808 3 E CB 0.623 30.249 29.700 -0.123 0.000 1.093 3 E HN 0.576 nan 8.360 nan 0.000 0.394 4 Y N 2.659 122.966 120.300 0.012 0.000 2.341 4 Y HA 0.299 4.849 4.550 0.000 0.000 0.338 4 Y C -0.181 175.723 175.900 0.006 0.000 0.965 4 Y CA -0.909 57.200 58.100 0.014 0.000 1.108 4 Y CB 1.625 40.100 38.460 0.024 0.000 1.180 4 Y HN 0.246 nan 8.280 nan 0.000 0.458 5 K N 5.486 125.961 120.400 0.124 0.000 2.267 5 K HA 0.475 4.795 4.320 0.000 0.000 0.282 5 K C -1.094 175.499 176.600 -0.012 0.000 1.078 5 K CA -0.238 56.077 56.287 0.047 0.000 0.903 5 K CB 0.746 33.257 32.500 0.018 0.000 1.111 5 K HN 0.577 nan 8.250 nan 0.000 0.475 6 L N 3.199 124.421 121.223 -0.001 0.000 2.329 6 L HA 0.527 4.867 4.340 0.000 0.000 0.279 6 L C -0.338 176.477 176.870 -0.092 0.000 1.014 6 L CA -1.314 53.493 54.840 -0.055 0.000 0.814 6 L CB 1.709 43.828 42.059 0.100 0.000 1.257 6 L HN 0.199 nan 8.230 nan 0.000 0.424 7 V N 3.388 123.150 119.914 -0.253 0.000 2.495 7 V HA 0.405 4.525 4.120 0.000 0.000 0.298 7 V C -0.079 176.018 176.094 0.005 0.000 1.031 7 V CA -0.689 61.535 62.300 -0.127 0.000 0.871 7 V CB 2.321 34.054 31.823 -0.151 0.000 0.988 7 V HN 0.444 nan 8.190 nan 0.000 0.432 8 V N 5.801 125.746 119.914 0.053 0.000 2.347 8 V HA 0.630 4.750 4.120 0.000 0.000 0.280 8 V C -0.016 176.108 176.094 0.050 0.000 1.021 8 V CA -0.450 61.877 62.300 0.044 0.000 0.847 8 V CB 1.380 33.233 31.823 0.050 0.000 0.990 8 V HN 0.764 nan 8.190 nan 0.000 0.444 9 V N 2.099 122.035 119.914 0.037 0.000 3.074 9 V HA 1.166 5.286 4.120 0.000 0.000 0.314 9 V C 0.079 176.002 176.094 -0.284 0.000 1.117 9 V CA 0.056 62.328 62.300 -0.046 0.000 1.014 9 V CB 1.635 33.504 31.823 0.076 0.000 1.057 9 V HN 1.536 nan 8.190 nan 0.000 0.438 10 G N 0.323 108.736 108.800 -0.644 0.000 2.361 10 G HA2 0.575 4.535 3.960 0.000 0.000 0.331 10 G HA3 0.575 4.535 3.960 0.000 0.000 0.331 10 G C -0.276 174.383 174.900 -0.401 0.000 1.324 10 G CA -0.093 44.485 45.100 -0.870 0.000 0.984 10 G HN 2.129 nan 8.290 nan 0.000 0.586 11 A N -0.552 122.202 122.820 -0.109 0.000 2.466 11 A HA 0.643 4.963 4.320 0.000 0.000 0.238 11 A C 1.366 178.999 177.584 0.082 0.000 1.074 11 A CA 1.073 53.191 52.037 0.135 0.000 0.774 11 A CB -0.028 19.094 19.000 0.203 0.000 1.015 11 A HN 2.407 nan 8.150 nan 0.000 0.498 12 G N -0.561 108.300 108.800 0.101 0.000 2.340 12 G HA2 0.512 4.472 3.960 0.000 0.000 0.245 12 G HA3 0.512 4.472 3.960 0.000 0.000 0.245 12 G C 1.194 176.134 174.900 0.066 0.000 1.294 12 G CA 0.472 45.616 45.100 0.073 0.000 0.896 12 G HN 2.337 nan 8.290 nan 0.000 0.522 13 G N 0.111 108.940 108.800 0.048 0.000 2.176 13 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 13 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 13 G C 1.267 176.195 174.900 0.047 0.000 0.979 13 G CA 0.844 45.970 45.100 0.044 0.000 0.641 13 G HN 1.949 nan 8.290 nan 0.000 0.530 14 V N -2.288 117.655 119.914 0.048 0.000 2.871 14 V HA 0.515 4.635 4.120 0.000 0.000 0.256 14 V C 1.904 178.009 176.094 0.019 0.000 1.082 14 V CA 1.788 64.115 62.300 0.046 0.000 1.105 14 V CB -0.167 31.692 31.823 0.059 0.000 0.713 14 V HN 2.291 nan 8.190 nan 0.000 0.473 15 G N 0.080 108.889 108.800 0.016 0.000 2.151 15 G HA2 -0.185 3.775 3.960 0.000 0.000 0.156 15 G HA3 -0.185 3.775 3.960 0.000 0.000 0.156 15 G C 0.475 175.378 174.900 0.006 0.000 1.017 15 G CA 0.263 45.373 45.100 0.016 0.000 0.686 15 G HN 0.454 nan 8.290 nan 0.000 0.503 16 K N 0.359 120.758 120.400 -0.001 0.000 2.009 16 K HA -0.090 4.230 4.320 0.000 0.000 0.210 16 K C 2.637 179.241 176.600 0.007 0.000 1.049 16 K CA 1.858 58.145 56.287 0.001 0.000 0.929 16 K CB -0.257 32.241 32.500 -0.003 0.000 0.714 16 K HN 0.320 nan 8.250 nan 0.000 0.440 17 S N 0.755 116.452 115.700 -0.006 0.000 2.356 17 S HA -0.152 4.318 4.470 0.000 0.000 0.223 17 S C 2.154 176.718 174.600 -0.060 0.000 1.032 17 S CA 1.252 59.432 58.200 -0.032 0.000 1.005 17 S CB -0.292 62.897 63.200 -0.020 0.000 0.867 17 S HN 0.454 nan 8.310 nan 0.000 0.449 18 A N 1.275 124.072 122.820 -0.039 0.000 1.940 18 A HA -0.057 4.263 4.320 0.000 0.000 0.219 18 A C 2.134 179.731 177.584 0.021 0.000 1.176 18 A CA 1.243 53.262 52.037 -0.031 0.000 0.631 18 A CB -0.730 18.284 19.000 0.024 0.000 0.814 18 A HN 0.453 nan 8.150 nan 0.000 0.446 19 L N -1.000 120.247 121.223 0.039 0.000 2.056 19 L HA -0.142 4.198 4.340 0.000 0.000 0.207 19 L C 2.820 179.743 176.870 0.088 0.000 1.078 19 L CA 1.785 56.680 54.840 0.091 0.000 0.749 19 L CB -0.695 41.431 42.059 0.111 0.000 0.901 19 L HN 0.364 nan 8.230 nan 0.000 0.433 20 T N -0.083 114.478 114.554 0.013 0.000 2.777 20 T HA -0.094 4.256 4.350 0.000 0.000 0.266 20 T C 1.930 176.419 174.700 -0.352 0.000 1.040 20 T CA 0.919 62.914 62.100 -0.175 0.000 1.141 20 T CB -0.008 68.703 68.868 -0.262 0.000 0.868 20 T HN 0.055 nan 8.240 nan 0.000 0.444 21 I N 1.513 121.909 120.570 -0.291 0.000 2.315 21 I HA -0.104 4.066 4.170 0.000 0.000 0.248 21 I C 2.580 178.636 176.117 -0.101 0.000 1.117 21 I CA 1.285 62.449 61.300 -0.227 0.000 1.404 21 I CB -1.301 36.631 38.000 -0.113 0.000 1.071 21 I HN 0.229 nan 8.210 nan 0.000 0.419 22 Q N 1.117 120.882 119.800 -0.059 0.000 2.124 22 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 22 Q C 2.145 178.113 176.000 -0.053 0.000 0.977 22 Q CA 1.630 57.427 55.803 -0.010 0.000 0.850 22 Q CB -0.517 28.239 28.738 0.031 0.000 0.901 22 Q HN 0.443 nan 8.270 nan 0.000 0.429 23 L N -0.596 120.549 121.223 -0.130 0.000 2.056 23 L HA -0.081 4.259 4.340 0.000 0.000 0.207 23 L C 1.868 178.637 176.870 -0.168 0.000 1.078 23 L CA 1.467 56.181 54.840 -0.209 0.000 0.749 23 L CB -0.345 41.401 42.059 -0.521 0.000 0.901 23 L HN 0.276 nan 8.230 nan 0.000 0.433 24 I N -0.869 119.595 120.570 -0.178 0.000 2.333 24 I HA -0.147 4.023 4.170 0.000 0.000 0.246 24 I C 1.977 178.079 176.117 -0.024 0.000 1.106 24 I CA 1.266 62.508 61.300 -0.097 0.000 1.411 24 I CB -1.023 36.931 38.000 -0.077 0.000 1.082 24 I HN 0.471 nan 8.210 nan 0.000 0.420 25 Q N -0.256 119.540 119.800 -0.006 0.000 2.246 25 Q HA 0.124 4.464 4.340 0.000 0.000 0.222 25 Q C -0.254 175.786 176.000 0.067 0.000 0.851 25 Q CA -0.134 55.694 55.803 0.042 0.000 0.945 25 Q CB 0.515 29.300 28.738 0.078 0.000 1.122 25 Q HN 0.375 nan 8.270 nan 0.000 0.508 26 N N 1.066 119.795 118.700 0.049 0.000 2.725 26 N HA -0.206 4.534 4.740 0.000 0.000 0.249 26 N C -1.027 174.562 175.510 0.131 0.000 1.103 26 N CA 0.821 53.907 53.050 0.060 0.000 0.707 26 N CB -1.024 37.490 38.487 0.044 0.000 1.043 26 N HN 0.370 nan 8.380 nan 0.000 0.553 27 H N -0.435 118.649 119.070 0.023 0.000 2.547 27 H HA 0.485 5.041 4.556 0.000 0.000 0.342 27 H C -1.276 174.111 175.328 0.098 0.000 1.048 27 H CA -0.975 55.102 56.048 0.049 0.000 1.204 27 H CB 0.480 30.252 29.762 0.016 0.000 1.493 27 H HN 0.070 nan 8.280 nan 0.000 0.511 28 F N 7.173 126.786 119.950 -0.563 0.000 2.421 28 F HA 0.311 4.838 4.527 0.000 0.000 0.358 28 F C -0.562 174.868 175.800 -0.617 0.000 1.115 28 F CA -0.895 56.834 58.000 -0.452 0.000 1.160 28 F CB 0.346 39.201 39.000 -0.242 0.000 1.123 28 F HN 0.388 nan 8.300 nan 0.000 0.508 29 V N 4.451 123.806 119.914 -0.932 0.000 2.368 29 V HA 0.260 4.380 4.120 0.000 0.000 0.266 29 V C 0.607 176.077 176.094 -1.040 0.000 1.045 29 V CA -0.421 61.439 62.300 -0.732 0.000 0.899 29 V CB 1.295 32.918 31.823 -0.332 0.000 1.006 29 V HN 0.835 nan 8.190 nan 0.000 0.470 30 D N 2.869 122.823 120.400 -0.744 0.000 2.346 30 D HA 0.002 4.642 4.640 0.000 0.000 0.206 30 D C 0.813 176.962 176.300 -0.251 0.000 1.001 30 D CA 0.468 54.143 54.000 -0.541 0.000 0.871 30 D CB 0.750 41.433 40.800 -0.195 0.000 0.943 30 D HN 0.920 nan 8.370 nan 0.000 0.518 39 S N 1.408 117.016 115.700 -0.153 0.000 2.472 39 S HA 0.690 5.160 4.470 0.000 0.000 0.303 39 S C -1.058 173.385 174.600 -0.262 0.000 1.099 39 S CA -0.496 57.655 58.200 -0.083 0.000 1.077 39 S CB 1.027 64.187 63.200 -0.067 0.000 1.031 39 S HN 0.255 nan 8.310 nan 0.000 0.487 40 Y N 0.909 121.192 120.300 -0.027 0.000 2.570 40 Y HA 0.649 5.199 4.550 0.000 0.000 0.345 40 Y C 0.395 176.274 175.900 -0.034 0.000 1.014 40 Y CA -1.049 57.031 58.100 -0.033 0.000 1.063 40 Y CB 1.537 39.969 38.460 -0.046 0.000 1.272 40 Y HN 0.431 nan 8.280 nan 0.000 0.477 41 R N 1.402 121.978 120.500 0.127 0.000 2.621 41 R HA 0.576 4.916 4.340 0.000 0.000 0.284 41 R C -1.557 174.768 176.300 0.042 0.000 0.998 41 R CA -1.113 55.023 56.100 0.059 0.000 0.895 41 R CB 2.477 32.793 30.300 0.026 0.000 1.195 41 R HN 0.654 nan 8.270 nan 0.000 0.450 42 K N 1.954 122.367 120.400 0.021 0.000 2.535 42 K HA 0.155 4.475 4.320 0.000 0.000 0.251 42 K C -1.649 174.960 176.600 0.015 0.000 0.942 42 K CA -0.583 55.709 56.287 0.007 0.000 0.798 42 K CB 2.351 34.836 32.500 -0.026 0.000 1.267 42 K HN 0.537 nan 8.250 nan 0.000 0.434 43 Q N 3.581 123.391 119.800 0.016 0.000 2.274 43 Q HA 0.460 4.800 4.340 0.000 0.000 0.256 43 Q C -0.943 175.064 176.000 0.011 0.000 0.927 43 Q CA -0.714 55.100 55.803 0.019 0.000 0.939 43 Q CB 1.257 30.007 28.738 0.020 0.000 1.201 43 Q HN 0.479 nan 8.270 nan 0.000 0.426 44 V N 0.697 120.608 119.914 -0.006 0.000 3.130 44 V HA 0.702 4.822 4.120 0.000 0.000 0.310 44 V C -0.861 175.184 176.094 -0.081 0.000 1.158 44 V CA -0.990 61.282 62.300 -0.046 0.000 1.029 44 V CB 2.013 33.772 31.823 -0.106 0.000 1.057 44 V HN 0.469 nan 8.190 nan 0.000 0.436 45 V N 3.311 123.160 119.914 -0.109 0.000 2.347 45 V HA 0.554 4.674 4.120 0.000 0.000 0.280 45 V C -0.270 175.683 176.094 -0.234 0.000 1.021 45 V CA -0.148 62.086 62.300 -0.111 0.000 0.847 45 V CB 1.004 32.800 31.823 -0.046 0.000 0.990 45 V HN 0.738 nan 8.190 nan 0.000 0.444 46 I N 4.054 124.480 120.570 -0.238 0.000 2.418 46 I HA 0.463 4.633 4.170 0.000 0.000 0.287 46 I C -0.054 175.994 176.117 -0.115 0.000 1.008 46 I CA -0.491 60.639 61.300 -0.284 0.000 1.104 46 I CB 1.653 39.414 38.000 -0.398 0.000 1.264 46 I HN 0.547 nan 8.210 nan 0.000 0.438 47 D N 5.280 125.642 120.400 -0.063 0.000 2.751 47 D HA -0.199 4.441 4.640 0.000 0.000 0.233 47 D C 1.132 177.422 176.300 -0.018 0.000 1.149 47 D CA 1.731 55.718 54.000 -0.021 0.000 0.682 47 D CB -0.976 39.817 40.800 -0.012 0.000 1.068 47 D HN 1.159 nan 8.370 nan 0.000 0.429 48 G N -0.071 108.714 108.800 -0.025 0.000 2.176 48 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 48 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 48 G C 0.061 174.950 174.900 -0.019 0.000 0.979 48 G CA 0.453 45.542 45.100 -0.019 0.000 0.641 48 G HN 0.591 nan 8.290 nan 0.000 0.530 49 E N 1.360 121.551 120.200 -0.015 0.000 2.113 49 E HA 0.482 4.832 4.350 0.000 0.000 0.273 49 E C -0.130 176.482 176.600 0.021 0.000 0.924 49 E CA -0.355 56.052 56.400 0.012 0.000 0.764 49 E CB 0.508 30.237 29.700 0.048 0.000 1.104 49 E HN 0.099 nan 8.360 nan 0.000 0.406 50 T N 4.042 118.617 114.554 0.035 0.000 2.853 50 T HA 0.167 4.517 4.350 0.000 0.000 0.298 50 T C -0.110 174.648 174.700 0.096 0.000 0.978 50 T CA -0.155 61.974 62.100 0.049 0.000 1.152 50 T CB -0.358 68.546 68.868 0.060 0.000 0.914 50 T HN 0.537 nan 8.240 nan 0.000 0.539 51 C N 3.295 122.647 119.300 0.087 0.000 3.090 51 C HA 0.799 5.259 4.460 0.000 0.000 0.305 51 C C -0.676 174.374 174.990 0.100 0.000 1.292 51 C CA -1.423 57.681 59.018 0.143 0.000 1.482 51 C CB 0.419 28.367 27.740 0.348 0.000 1.897 51 C HN 0.750 nan 8.230 nan 0.000 0.469 52 L N 2.079 123.355 121.223 0.089 0.000 2.265 52 L HA 0.633 4.973 4.340 0.000 0.000 0.289 52 L C -0.570 176.362 176.870 0.102 0.000 1.033 52 L CA -0.490 54.387 54.840 0.061 0.000 0.814 52 L CB 0.553 42.622 42.059 0.016 0.000 1.203 52 L HN 0.716 nan 8.230 nan 0.000 0.423 53 L N 4.779 126.058 121.223 0.094 0.000 2.265 53 L HA 0.393 4.733 4.340 0.000 0.000 0.288 53 L C -0.749 176.164 176.870 0.072 0.000 1.058 53 L CA -0.493 54.411 54.840 0.106 0.000 0.809 53 L CB 0.876 42.978 42.059 0.072 0.000 1.179 53 L HN 0.546 nan 8.230 nan 0.000 0.429 54 D N 4.668 125.116 120.400 0.081 0.000 2.392 54 D HA 0.496 5.136 4.640 0.000 0.000 0.228 54 D C -0.408 175.937 176.300 0.075 0.000 1.074 54 D CA 0.036 54.073 54.000 0.062 0.000 0.838 54 D CB 1.552 42.375 40.800 0.039 0.000 1.067 54 D HN 0.255 nan 8.370 nan 0.000 0.511 55 I N 2.586 123.212 120.570 0.094 0.000 2.354 55 I HA 0.195 4.365 4.170 0.000 0.000 0.286 55 I C -0.779 175.416 176.117 0.131 0.000 1.007 55 I CA -0.972 60.399 61.300 0.120 0.000 1.167 55 I CB 1.270 39.338 38.000 0.113 0.000 1.320 55 I HN 0.119 nan 8.210 nan 0.000 0.458 56 L N 6.864 128.129 121.223 0.070 0.000 2.261 56 L HA 0.387 4.727 4.340 0.000 0.000 0.289 56 L C -0.429 176.449 176.870 0.014 0.000 1.059 56 L CA 0.044 54.894 54.840 0.017 0.000 0.816 56 L CB 0.667 42.694 42.059 -0.054 0.000 1.191 56 L HN 0.449 nan 8.230 nan 0.000 0.431 57 D N 3.184 123.614 120.400 0.050 0.000 2.317 57 D HA 0.357 4.997 4.640 0.000 0.000 0.234 57 D C -0.119 176.164 176.300 -0.028 0.000 1.112 57 D CA -0.133 53.894 54.000 0.045 0.000 0.840 57 D CB 0.979 41.849 40.800 0.117 0.000 1.078 57 D HN 0.659 nan 8.370 nan 0.000 0.486 58 T N 0.628 115.152 114.554 -0.051 0.000 2.923 58 T HA 0.797 5.147 4.350 0.000 0.000 0.281 58 T C 0.475 175.172 174.700 -0.006 0.000 0.995 58 T CA -0.801 61.246 62.100 -0.088 0.000 0.985 58 T CB 1.411 70.228 68.868 -0.086 0.000 1.114 58 T HN 0.373 nan 8.240 nan 0.000 0.548 70 Q N 0.601 120.318 119.800 -0.138 0.000 2.046 70 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 70 Q C 2.025 178.043 176.000 0.029 0.000 0.975 70 Q CA 2.071 57.864 55.803 -0.017 0.000 0.836 70 Q CB -1.467 27.302 28.738 0.052 0.000 0.896 70 Q HN 0.700 nan 8.270 nan 0.000 0.428 71 Y N -2.329 118.020 120.300 0.082 0.000 2.516 71 Y HA 0.345 4.895 4.550 0.000 0.000 0.291 71 Y C 2.069 178.071 175.900 0.170 0.000 1.131 71 Y CA 0.906 59.066 58.100 0.100 0.000 1.281 71 Y CB -0.197 38.317 38.460 0.090 0.000 1.013 71 Y HN 0.229 nan 8.280 nan 0.000 0.554 72 M N 0.178 119.695 119.600 -0.138 0.000 2.254 72 M HA -0.026 4.454 4.480 0.000 0.000 0.265 72 M C 2.331 178.758 176.300 0.211 0.000 1.066 72 M CA 1.335 56.698 55.300 0.106 0.000 1.123 72 M CB 0.006 32.503 32.600 -0.173 0.000 1.388 72 M HN 0.221 nan 8.290 nan 0.000 0.425 73 R N -0.981 119.574 120.500 0.092 0.000 2.200 73 R HA -0.054 4.286 4.340 0.000 0.000 0.208 73 R C 1.976 178.350 176.300 0.123 0.000 1.033 73 R CA 1.685 57.839 56.100 0.090 0.000 1.000 73 R CB 0.033 30.356 30.300 0.038 0.000 0.906 73 R HN 0.482 nan 8.270 nan 0.000 0.462 74 T N -3.140 111.497 114.554 0.139 0.000 3.044 74 T HA 0.135 4.485 4.350 0.000 0.000 0.255 74 T C 1.039 175.797 174.700 0.097 0.000 1.073 74 T CA 0.265 62.432 62.100 0.112 0.000 1.125 74 T CB 0.212 69.145 68.868 0.108 0.000 0.908 74 T HN 0.149 nan 8.240 nan 0.000 0.480 75 G N 0.711 109.582 108.800 0.119 0.000 2.406 75 G HA2 0.338 4.298 3.960 0.000 0.000 0.251 75 G HA3 0.338 4.298 3.960 0.000 0.000 0.251 75 G C 0.228 175.096 174.900 -0.053 0.000 1.271 75 G CA -0.467 44.576 45.100 -0.094 0.000 0.859 75 G HN 0.479 nan 8.290 nan 0.000 0.540 76 E N 0.932 121.069 120.200 -0.105 0.000 2.276 76 E HA 0.195 4.545 4.350 0.000 0.000 0.193 76 E C 1.241 177.836 176.600 -0.008 0.000 0.983 76 E CA 0.491 56.904 56.400 0.021 0.000 0.861 76 E CB 0.623 30.378 29.700 0.091 0.000 0.817 76 E HN 0.570 nan 8.360 nan 0.000 0.485 77 G N 0.189 108.846 108.800 -0.238 0.000 2.718 77 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 77 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 77 G C -1.610 172.975 174.900 -0.525 0.000 1.421 77 G CA -0.758 44.249 45.100 -0.155 0.000 0.902 77 G HN -0.015 nan 8.290 nan 0.000 0.501 78 F N 0.341 120.301 119.950 0.018 0.000 2.539 78 F HA 0.477 5.004 4.527 0.000 0.000 0.318 78 F C 0.160 175.949 175.800 -0.018 0.000 1.135 78 F CA -0.853 57.157 58.000 0.017 0.000 0.915 78 F CB 2.382 41.400 39.000 0.030 0.000 1.176 78 F HN 0.084 nan 8.300 nan 0.000 0.440 79 L N 3.465 124.731 121.223 0.073 0.000 2.278 79 L HA 0.343 4.683 4.340 0.000 0.000 0.287 79 L C -0.768 176.134 176.870 0.054 0.000 1.072 79 L CA -0.403 54.428 54.840 -0.015 0.000 0.819 79 L CB 0.715 42.658 42.059 -0.193 0.000 1.176 79 L HN 0.693 nan 8.230 nan 0.000 0.435 80 C N 4.489 123.838 119.300 0.083 0.000 2.223 80 C HA 0.455 4.915 4.460 0.000 0.000 0.324 80 C C 0.441 175.505 174.990 0.122 0.000 1.196 80 C CA -0.791 58.282 59.018 0.092 0.000 1.628 80 C CB 0.320 28.147 27.740 0.144 0.000 2.229 80 C HN 0.454 nan 8.230 nan 0.000 0.486 81 V N 5.217 125.158 119.914 0.044 0.000 2.435 81 V HA 0.655 4.775 4.120 0.000 0.000 0.290 81 V C -0.160 176.029 176.094 0.158 0.000 1.030 81 V CA -0.347 61.977 62.300 0.040 0.000 0.881 81 V CB 0.916 32.707 31.823 -0.052 0.000 0.983 81 V HN 0.775 nan 8.190 nan 0.000 0.445 82 F N 2.206 122.220 119.950 0.107 0.000 2.631 82 F HA 0.991 5.518 4.527 0.000 0.000 0.328 82 F C -0.069 175.803 175.800 0.120 0.000 1.067 82 F CA -1.397 56.688 58.000 0.141 0.000 0.969 82 F CB 1.682 40.837 39.000 0.259 0.000 1.332 82 F HN 0.546 nan 8.300 nan 0.000 0.490 83 A N 1.809 124.745 122.820 0.193 0.000 2.276 83 A HA 0.559 4.879 4.320 0.000 0.000 0.316 83 A C 0.596 178.314 177.584 0.222 0.000 1.229 83 A CA -0.612 51.469 52.037 0.073 0.000 0.851 83 A CB 0.226 19.283 19.000 0.095 0.000 1.165 83 A HN 1.079 nan 8.150 nan 0.000 0.513 84 I N 0.858 121.478 120.570 0.082 0.000 2.916 84 I HA -0.109 4.061 4.170 0.000 0.000 0.267 84 I C 1.125 177.312 176.117 0.117 0.000 1.263 84 I CA 1.656 63.054 61.300 0.163 0.000 1.471 84 I CB -0.322 37.720 38.000 0.070 0.000 1.089 84 I HN 0.557 nan 8.210 nan 0.000 0.468 85 N N 0.411 119.170 118.700 0.097 0.000 2.214 85 N HA 0.036 4.776 4.740 0.000 0.000 0.214 85 N C -0.185 175.380 175.510 0.091 0.000 1.132 85 N CA -0.058 53.035 53.050 0.072 0.000 0.856 85 N CB -0.344 38.171 38.487 0.047 0.000 1.020 85 N HN 0.381 nan 8.380 nan 0.000 0.509 86 N N 0.205 118.989 118.700 0.140 0.000 2.716 86 N HA 0.210 4.950 4.740 0.000 0.000 0.253 86 N C -0.024 175.601 175.510 0.191 0.000 1.170 86 N CA -0.148 52.993 53.050 0.152 0.000 0.807 86 N CB 0.981 39.562 38.487 0.157 0.000 1.183 86 N HN -0.113 nan 8.380 nan 0.000 0.524 87 T N 1.388 116.025 114.554 0.140 0.000 2.759 87 T HA -0.179 4.171 4.350 0.000 0.000 0.269 87 T C 1.618 176.429 174.700 0.185 0.000 1.042 87 T CA 1.452 63.640 62.100 0.147 0.000 1.140 87 T CB 0.114 69.039 68.868 0.096 0.000 0.864 87 T HN 0.548 nan 8.240 nan 0.000 0.455 88 K N 1.362 121.854 120.400 0.153 0.000 2.097 88 K HA -0.123 4.197 4.320 0.000 0.000 0.206 88 K C 2.463 179.171 176.600 0.180 0.000 1.049 88 K CA 1.771 58.146 56.287 0.146 0.000 0.933 88 K CB -0.216 32.356 32.500 0.119 0.000 0.717 88 K HN 0.419 nan 8.250 nan 0.000 0.442 89 S N -0.274 115.558 115.700 0.220 0.000 2.406 89 S HA -0.134 4.336 4.470 0.000 0.000 0.228 89 S C 1.898 176.669 174.600 0.285 0.000 1.020 89 S CA 0.583 58.945 58.200 0.269 0.000 0.965 89 S CB -0.612 62.759 63.200 0.285 0.000 0.798 89 S HN 0.411 nan 8.310 nan 0.000 0.488 90 F N 2.759 122.729 119.950 0.033 0.000 2.134 90 F HA 0.065 4.592 4.527 0.000 0.000 0.299 90 F C 2.264 177.992 175.800 -0.120 0.000 1.097 90 F CA 1.639 59.456 58.000 -0.305 0.000 1.264 90 F CB -0.505 38.196 39.000 -0.499 0.000 1.001 90 F HN 0.224 nan 8.300 nan 0.000 0.479 91 E N -0.494 119.686 120.200 -0.033 0.000 2.268 91 E HA -0.175 4.175 4.350 0.000 0.000 0.195 91 E C 1.350 177.986 176.600 0.061 0.000 0.995 91 E CA 0.988 57.355 56.400 -0.054 0.000 0.836 91 E CB -0.138 29.598 29.700 0.061 0.000 0.763 91 E HN 0.425 nan 8.360 nan 0.000 0.491 92 D N 0.328 120.793 120.400 0.108 0.000 2.323 92 D HA -0.036 4.604 4.640 0.000 0.000 0.209 92 D C 1.741 178.125 176.300 0.141 0.000 0.973 92 D CA 0.183 54.293 54.000 0.183 0.000 0.874 92 D CB 0.148 41.131 40.800 0.305 0.000 0.930 92 D HN 0.100 nan 8.370 nan 0.000 0.521 93 I N 2.067 122.715 120.570 0.130 0.000 2.248 93 I HA -0.258 3.912 4.170 0.000 0.000 0.248 93 I C 2.301 178.491 176.117 0.121 0.000 1.107 93 I CA 1.349 62.765 61.300 0.193 0.000 1.373 93 I CB -1.066 36.964 38.000 0.050 0.000 1.055 93 I HN 0.299 nan 8.210 nan 0.000 0.418 94 H N -0.288 118.747 119.070 -0.058 0.000 2.457 94 H HA -0.141 4.415 4.556 0.000 0.000 0.294 94 H C 1.861 177.089 175.328 -0.167 0.000 1.064 94 H CA 1.225 57.219 56.048 -0.090 0.000 1.330 94 H CB -0.733 28.948 29.762 -0.136 0.000 1.395 94 H HN 0.433 nan 8.280 nan 0.000 0.541 95 H N 0.353 119.040 119.070 -0.638 0.000 2.363 95 H HA -0.076 4.480 4.556 0.000 0.000 0.301 95 H C 1.815 176.899 175.328 -0.406 0.000 1.074 95 H CA 1.304 57.011 56.048 -0.569 0.000 1.354 95 H CB -0.384 28.986 29.762 -0.654 0.000 1.397 95 H HN 0.385 nan 8.280 nan 0.000 0.516 96 Y N 1.013 121.285 120.300 -0.047 0.000 2.145 96 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 96 Y C 2.971 178.790 175.900 -0.136 0.000 1.145 96 Y CA 1.320 59.388 58.100 -0.053 0.000 1.148 96 Y CB -0.297 38.163 38.460 0.001 0.000 0.981 96 Y HN 0.010 nan 8.280 nan 0.000 0.507 97 R N 0.402 120.885 120.500 -0.028 0.000 2.083 97 R HA -0.178 4.162 4.340 0.000 0.000 0.237 97 R C 2.093 178.266 176.300 -0.211 0.000 1.137 97 R CA 1.734 57.711 56.100 -0.205 0.000 0.951 97 R CB -0.108 29.940 30.300 -0.420 0.000 0.851 97 R HN 0.193 nan 8.270 nan 0.000 0.434 98 E N 0.448 120.551 120.200 -0.162 0.000 2.110 98 E HA -0.246 4.104 4.350 0.000 0.000 0.193 98 E C 1.853 178.377 176.600 -0.125 0.000 0.988 98 E CA 1.175 57.501 56.400 -0.124 0.000 0.804 98 E CB -0.129 29.526 29.700 -0.075 0.000 0.745 98 E HN 0.486 nan 8.360 nan 0.000 0.458 99 Q N 0.429 120.151 119.800 -0.131 0.000 2.030 99 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 99 Q C 2.316 178.214 176.000 -0.170 0.000 0.986 99 Q CA 1.696 57.419 55.803 -0.133 0.000 0.843 99 Q CB -0.177 28.486 28.738 -0.125 0.000 0.904 99 Q HN 0.231 nan 8.270 nan 0.000 0.420 100 I N 0.384 120.813 120.570 -0.236 0.000 2.163 100 I HA -0.318 3.852 4.170 0.000 0.000 0.243 100 I C 2.289 178.242 176.117 -0.275 0.000 1.085 100 I CA 1.533 62.602 61.300 -0.384 0.000 1.347 100 I CB -0.205 37.386 38.000 -0.682 0.000 1.044 100 I HN 0.144 nan 8.210 nan 0.000 0.408 101 K N 0.024 120.294 120.400 -0.217 0.000 2.211 101 K HA -0.162 4.158 4.320 0.000 0.000 0.203 101 K C 2.246 178.785 176.600 -0.102 0.000 1.050 101 K CA 0.890 57.089 56.287 -0.148 0.000 0.945 101 K CB -0.129 32.293 32.500 -0.130 0.000 0.732 101 K HN 0.215 nan 8.250 nan 0.000 0.451 102 R N 0.683 121.121 120.500 -0.103 0.000 2.062 102 R HA -0.094 4.246 4.340 0.000 0.000 0.229 102 R C 1.991 178.252 176.300 -0.066 0.000 1.128 102 R CA 1.133 57.188 56.100 -0.074 0.000 0.960 102 R CB -0.123 30.133 30.300 -0.073 0.000 0.855 102 R HN -0.036 nan 8.270 nan 0.000 0.432 103 V N 1.875 121.738 119.914 -0.085 0.000 2.216 103 V HA -0.250 3.870 4.120 0.000 0.000 0.243 103 V C 2.213 178.280 176.094 -0.046 0.000 1.044 103 V CA 1.766 64.024 62.300 -0.071 0.000 0.995 103 V CB -0.452 31.313 31.823 -0.096 0.000 0.633 103 V HN 0.294 nan 8.190 nan 0.000 0.446 104 K N -0.577 119.791 120.400 -0.053 0.000 2.286 104 K HA -0.220 4.100 4.320 0.000 0.000 0.203 104 K C 1.186 177.785 176.600 -0.002 0.000 1.045 104 K CA 1.281 57.561 56.287 -0.012 0.000 0.935 104 K CB -0.643 31.846 32.500 -0.019 0.000 0.737 104 K HN 0.614 nan 8.250 nan 0.000 0.460 105 D N -0.855 119.533 120.400 -0.019 0.000 3.099 105 D HA -0.131 4.509 4.640 0.000 0.000 0.213 105 D C -0.797 175.504 176.300 0.001 0.000 1.121 105 D CA 0.974 54.969 54.000 -0.008 0.000 0.951 105 D CB -1.142 39.661 40.800 0.004 0.000 1.102 105 D HN 0.221 nan 8.370 nan 0.000 0.423 106 S N -0.856 114.840 115.700 -0.006 0.000 2.599 106 S HA 0.561 5.031 4.470 0.000 0.000 0.294 106 S C 0.451 175.042 174.600 -0.014 0.000 1.094 106 S CA -0.215 57.991 58.200 0.009 0.000 0.931 106 S CB 2.085 65.309 63.200 0.039 0.000 1.093 106 S HN 0.159 nan 8.310 nan 0.000 0.488 107 E N 0.673 120.875 120.200 0.003 0.000 2.481 107 E HA 0.168 4.518 4.350 0.000 0.000 0.198 107 E C -0.849 175.754 176.600 0.005 0.000 1.027 107 E CA 0.105 56.500 56.400 -0.007 0.000 0.900 107 E CB 0.371 30.075 29.700 0.006 0.000 0.993 107 E HN 0.543 nan 8.360 nan 0.000 0.482 108 D N 0.463 120.879 120.400 0.026 0.000 2.502 108 D HA 0.164 4.804 4.640 0.000 0.000 0.301 108 D C -1.539 174.730 176.300 -0.052 0.000 1.202 108 D CA -0.288 53.741 54.000 0.048 0.000 0.878 108 D CB 0.855 41.748 40.800 0.155 0.000 1.062 108 D HN -0.173 nan 8.370 nan 0.000 0.499 109 V N 3.442 123.302 119.914 -0.090 0.000 2.448 109 V HA 0.471 4.591 4.120 0.000 0.000 0.295 109 V C -1.970 174.083 176.094 -0.069 0.000 1.025 109 V CA -1.858 60.368 62.300 -0.123 0.000 0.859 109 V CB 1.736 33.510 31.823 -0.081 0.000 0.988 109 V HN 0.349 nan 8.190 nan 0.000 0.431 110 P HA 0.301 nan 4.420 nan 0.000 0.263 110 P C -0.554 176.815 177.300 0.116 0.000 1.195 110 P CA 0.446 63.552 63.100 0.009 0.000 0.762 110 P CB 0.280 31.976 31.700 -0.007 0.000 0.799 111 M N 1.689 121.345 119.600 0.093 0.000 2.534 111 M HA 0.392 4.872 4.480 0.000 0.000 0.280 111 M C -1.471 174.886 176.300 0.096 0.000 1.217 111 M CA -0.828 54.542 55.300 0.118 0.000 0.893 111 M CB 2.690 35.344 32.600 0.091 0.000 1.730 111 M HN -0.117 nan 8.290 nan 0.000 0.483 112 V N 2.214 122.183 119.914 0.091 0.000 2.760 112 V HA 0.506 4.626 4.120 0.000 0.000 0.309 112 V C -1.262 174.912 176.094 0.133 0.000 1.077 112 V CA -0.815 61.538 62.300 0.088 0.000 0.910 112 V CB 2.267 34.094 31.823 0.007 0.000 1.008 112 V HN 0.696 nan 8.190 nan 0.000 0.424 113 L N 5.624 126.986 121.223 0.231 0.000 2.290 113 L HA 0.641 4.981 4.340 0.000 0.000 0.284 113 L C -0.462 176.602 176.870 0.323 0.000 1.078 113 L CA 0.338 55.402 54.840 0.373 0.000 0.815 113 L CB 1.329 43.716 42.059 0.546 0.000 1.162 113 L HN 0.475 nan 8.230 nan 0.000 0.435 114 V N 4.724 124.768 119.914 0.216 0.000 2.409 114 V HA 0.583 4.703 4.120 0.000 0.000 0.291 114 V C 0.563 176.470 176.094 -0.311 0.000 1.020 114 V CA -0.483 61.781 62.300 -0.060 0.000 0.848 114 V CB 1.388 33.121 31.823 -0.150 0.000 0.990 114 V HN 0.890 nan 8.190 nan 0.000 0.430 115 G N 3.057 111.592 108.800 -0.441 0.000 2.607 115 G HA2 0.357 4.317 3.960 0.000 0.000 0.332 115 G HA3 0.357 4.317 3.960 0.000 0.000 0.332 115 G C -0.293 174.316 174.900 -0.486 0.000 1.046 115 G CA -0.309 44.268 45.100 -0.871 0.000 1.099 115 G HN 0.585 nan 8.290 nan 0.000 0.451 116 N N 1.165 119.593 118.700 -0.452 0.000 2.434 116 N HA 0.277 5.017 4.740 0.000 0.000 0.266 116 N C 0.701 176.124 175.510 -0.146 0.000 1.223 116 N CA -0.420 52.493 53.050 -0.228 0.000 0.972 116 N CB 0.513 38.907 38.487 -0.155 0.000 1.207 116 N HN 0.495 nan 8.380 nan 0.000 0.525 117 K N -0.522 119.822 120.400 -0.092 0.000 3.167 117 K HA -0.193 4.127 4.320 0.000 0.000 0.272 117 K C 0.870 177.433 176.600 -0.062 0.000 1.137 117 K CA 0.728 56.981 56.287 -0.057 0.000 0.800 117 K CB -2.577 29.913 32.500 -0.016 0.000 1.253 117 K HN 0.704 nan 8.250 nan 0.000 0.497 118 C N -0.641 118.609 119.300 -0.083 0.000 2.449 118 C HA -0.070 4.391 4.460 0.000 0.000 0.283 118 C C 2.164 177.117 174.990 -0.063 0.000 1.453 118 C CA 0.801 59.778 59.018 -0.068 0.000 1.779 118 C CB -0.511 27.179 27.740 -0.083 0.000 1.779 118 C HN 0.629 nan 8.230 nan 0.000 0.546 119 D N 1.298 121.651 120.400 -0.079 0.000 2.224 119 D HA -0.051 4.589 4.640 0.000 0.000 0.205 119 D C 0.800 177.063 176.300 -0.062 0.000 0.965 119 D CA 0.459 54.409 54.000 -0.084 0.000 0.852 119 D CB -0.345 40.379 40.800 -0.126 0.000 0.947 119 D HN 0.544 nan 8.370 nan 0.000 0.494 120 L N 1.750 122.945 121.223 -0.048 0.000 2.380 120 L HA 0.172 4.512 4.340 0.000 0.000 0.273 120 L C -1.491 175.368 176.870 -0.018 0.000 1.138 120 L CA -1.469 53.355 54.840 -0.027 0.000 0.832 120 L CB 1.125 43.177 42.059 -0.012 0.000 1.124 120 L HN -0.118 nan 8.230 nan 0.000 0.454 121 P HA 0.038 nan 4.420 nan 0.000 0.256 121 P C 0.168 177.466 177.300 -0.003 0.000 1.384 121 P CA 0.000 63.094 63.100 -0.010 0.000 0.879 121 P CB 0.209 31.903 31.700 -0.010 0.000 1.403 122 S N -0.969 114.733 115.700 0.002 0.000 2.481 122 S HA 0.227 4.697 4.470 0.000 0.000 0.243 122 S C 0.577 175.185 174.600 0.013 0.000 1.152 122 S CA -0.758 57.448 58.200 0.009 0.000 1.168 122 S CB -0.205 63.004 63.200 0.015 0.000 0.835 122 S HN 0.061 nan 8.310 nan 0.000 0.474 123 R N 1.716 122.221 120.500 0.008 0.000 2.489 123 R HA 0.198 4.538 4.340 0.000 0.000 0.287 123 R C 0.786 177.089 176.300 0.004 0.000 1.053 123 R CA 0.930 57.036 56.100 0.009 0.000 1.036 123 R CB 0.340 30.642 30.300 0.003 0.000 0.966 123 R HN 0.457 nan 8.270 nan 0.000 0.432 124 T N -0.439 114.118 114.554 0.006 0.000 2.986 124 T HA 0.172 4.522 4.350 0.000 0.000 0.264 124 T C -0.014 174.655 174.700 -0.052 0.000 0.964 124 T CA -0.293 61.802 62.100 -0.007 0.000 0.895 124 T CB 0.556 69.433 68.868 0.015 0.000 1.163 124 T HN 0.210 nan 8.240 nan 0.000 0.517 125 V N 2.798 122.666 119.914 -0.078 0.000 2.357 125 V HA 0.486 4.606 4.120 0.000 0.000 0.284 125 V C -0.807 175.177 176.094 -0.182 0.000 1.018 125 V CA -1.015 61.142 62.300 -0.238 0.000 0.841 125 V CB 1.331 32.920 31.823 -0.390 0.000 0.991 125 V HN 0.265 nan 8.190 nan 0.000 0.437 126 D N 2.820 123.098 120.400 -0.204 0.000 2.304 126 D HA 0.251 4.891 4.640 0.000 0.000 0.247 126 D C 1.376 177.586 176.300 -0.148 0.000 1.089 126 D CA 0.063 53.988 54.000 -0.125 0.000 0.910 126 D CB 1.904 42.648 40.800 -0.093 0.000 1.199 126 D HN 0.545 nan 8.370 nan 0.000 0.426 127 T N 1.359 115.885 114.554 -0.048 0.000 2.699 127 T HA -0.227 4.123 4.350 0.000 0.000 0.268 127 T C 1.678 176.319 174.700 -0.099 0.000 1.036 127 T CA 1.457 63.561 62.100 0.006 0.000 1.147 127 T CB -0.005 68.930 68.868 0.113 0.000 0.862 127 T HN 0.231 nan 8.240 nan 0.000 0.446 128 K N 1.300 121.653 120.400 -0.079 0.000 2.057 128 K HA -0.003 4.317 4.320 0.000 0.000 0.206 128 K C 2.330 178.858 176.600 -0.120 0.000 1.050 128 K CA 1.377 57.619 56.287 -0.075 0.000 0.935 128 K CB -0.331 32.141 32.500 -0.047 0.000 0.715 128 K HN 0.405 nan 8.250 nan 0.000 0.439 129 Q N -0.742 118.970 119.800 -0.147 0.000 2.167 129 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 129 Q C 1.975 177.904 176.000 -0.118 0.000 0.970 129 Q CA 1.376 57.104 55.803 -0.124 0.000 0.855 129 Q CB -0.123 28.528 28.738 -0.144 0.000 0.911 129 Q HN 0.416 nan 8.270 nan 0.000 0.438 130 A N 0.811 123.429 122.820 -0.337 0.000 1.930 130 A HA -0.171 4.149 4.320 0.000 0.000 0.215 130 A C 1.925 179.154 177.584 -0.592 0.000 1.176 130 A CA 0.917 52.671 52.037 -0.471 0.000 0.632 130 A CB -0.215 18.258 19.000 -0.878 0.000 0.819 130 A HN 0.284 nan 8.150 nan 0.000 0.445 131 Q N -0.199 119.302 119.800 -0.498 0.000 2.119 131 Q HA -0.167 4.173 4.340 0.000 0.000 0.201 131 Q C 1.308 177.240 176.000 -0.113 0.000 0.972 131 Q CA 1.464 57.146 55.803 -0.202 0.000 0.847 131 Q CB -0.159 28.554 28.738 -0.042 0.000 0.903 131 Q HN 0.563 nan 8.270 nan 0.000 0.433 132 D N 0.532 120.858 120.400 -0.124 0.000 2.117 132 D HA -0.139 4.502 4.640 0.000 0.000 0.198 132 D C 1.791 177.991 176.300 -0.166 0.000 0.982 132 D CA 0.676 54.611 54.000 -0.109 0.000 0.828 132 D CB -0.156 40.589 40.800 -0.091 0.000 0.967 132 D HN 0.091 nan 8.370 nan 0.000 0.464 133 L N 0.968 122.075 121.223 -0.192 0.000 2.017 133 L HA -0.090 4.250 4.340 0.000 0.000 0.208 133 L C 2.129 178.739 176.870 -0.432 0.000 1.073 133 L CA 1.765 56.388 54.840 -0.362 0.000 0.745 133 L CB -0.815 41.052 42.059 -0.321 0.000 0.894 133 L HN -0.018 nan 8.230 nan 0.000 0.432 134 A N -0.409 122.313 122.820 -0.164 0.000 1.883 134 A HA -0.290 4.030 4.320 0.000 0.000 0.217 134 A C 2.530 180.119 177.584 0.009 0.000 1.186 134 A CA 1.992 54.043 52.037 0.025 0.000 0.624 134 A CB -0.725 18.366 19.000 0.152 0.000 0.822 134 A HN 0.499 nan 8.150 nan 0.000 0.444 135 R N 0.289 120.770 120.500 -0.031 0.000 2.105 135 R HA -0.160 4.180 4.340 0.000 0.000 0.239 135 R C 2.383 178.659 176.300 -0.039 0.000 1.135 135 R CA 2.061 58.152 56.100 -0.015 0.000 0.967 135 R CB -0.318 29.967 30.300 -0.025 0.000 0.861 135 R HN 0.662 nan 8.270 nan 0.000 0.442 136 S N -1.049 114.564 115.700 -0.144 0.000 2.481 136 S HA -0.098 4.372 4.470 0.000 0.000 0.231 136 S C 1.173 175.755 174.600 -0.029 0.000 0.996 136 S CA 0.524 58.631 58.200 -0.154 0.000 0.942 136 S CB -0.110 62.923 63.200 -0.280 0.000 0.768 136 S HN 0.407 nan 8.310 nan 0.000 0.520 137 Y N 1.295 121.598 120.300 0.005 0.000 2.458 137 Y HA 0.434 4.984 4.550 0.000 0.000 0.254 137 Y C 1.939 177.854 175.900 0.026 0.000 1.120 137 Y CA -0.979 57.129 58.100 0.013 0.000 1.282 137 Y CB -0.483 37.990 38.460 0.021 0.000 1.109 137 Y HN 0.374 nan 8.280 nan 0.000 0.526 138 G N 1.701 110.602 108.800 0.169 0.000 2.198 138 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 138 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 138 G C 0.161 175.137 174.900 0.127 0.000 1.042 138 G CA 0.513 45.684 45.100 0.119 0.000 0.791 138 G HN 0.489 nan 8.290 nan 0.000 0.502 139 I N -3.108 117.558 120.570 0.160 0.000 2.846 139 I HA 0.859 5.029 4.170 0.000 0.000 0.307 139 I C -2.514 173.699 176.117 0.160 0.000 1.053 139 I CA -3.341 58.052 61.300 0.156 0.000 1.050 139 I CB 2.081 40.191 38.000 0.183 0.000 1.239 139 I HN -0.124 nan 8.210 nan 0.000 0.439 140 P HA 0.243 nan 4.420 nan 0.000 0.274 140 P C -1.340 176.095 177.300 0.225 0.000 1.231 140 P CA 0.098 63.285 63.100 0.146 0.000 0.790 140 P CB 0.362 32.111 31.700 0.081 0.000 0.951 141 F N 3.559 123.551 119.950 0.071 0.000 2.482 141 F HA 0.582 5.109 4.527 0.000 0.000 0.331 141 F C -1.205 174.619 175.800 0.041 0.000 1.115 141 F CA -0.998 57.053 58.000 0.084 0.000 0.955 141 F CB 0.813 39.880 39.000 0.111 0.000 1.136 141 F HN 0.062 nan 8.300 nan 0.000 0.452 142 I N 4.925 125.002 120.570 -0.821 0.000 2.569 142 I HA 0.270 4.440 4.170 0.000 0.000 0.290 142 I C -0.777 174.762 176.117 -0.963 0.000 1.088 142 I CA -0.727 60.107 61.300 -0.777 0.000 1.047 142 I CB 1.885 39.668 38.000 -0.360 0.000 1.237 142 I HN 0.560 nan 8.210 nan 0.000 0.421 143 E N 4.456 124.192 120.200 -0.772 0.000 2.259 143 E HA 0.388 4.738 4.350 0.000 0.000 0.281 143 E C -0.087 176.341 176.600 -0.286 0.000 1.037 143 E CA -0.201 55.937 56.400 -0.437 0.000 0.854 143 E CB 1.525 31.081 29.700 -0.241 0.000 1.051 143 E HN 0.691 nan 8.360 nan 0.000 0.409 144 T N -0.502 113.903 114.554 -0.248 0.000 2.930 144 T HA 0.553 4.903 4.350 0.000 0.000 0.290 144 T C -0.290 174.323 174.700 -0.144 0.000 1.052 144 T CA -0.932 61.058 62.100 -0.183 0.000 1.017 144 T CB 1.915 70.678 68.868 -0.175 0.000 1.137 144 T HN 0.218 nan 8.240 nan 0.000 0.511 145 S N -0.374 115.254 115.700 -0.120 0.000 2.677 145 S HA 0.585 5.055 4.470 0.000 0.000 0.283 145 S C 0.862 175.403 174.600 -0.097 0.000 1.159 145 S CA -0.222 57.910 58.200 -0.113 0.000 1.001 145 S CB 0.878 63.997 63.200 -0.135 0.000 1.032 145 S HN 1.171 nan 8.310 nan 0.000 0.487 146 A N 4.477 127.268 122.820 -0.049 0.000 2.209 146 A HA 0.106 4.426 4.320 0.000 0.000 0.212 146 A C 1.846 179.402 177.584 -0.047 0.000 1.158 146 A CA 1.051 53.108 52.037 0.033 0.000 0.742 146 A CB -0.207 18.891 19.000 0.164 0.000 0.790 146 A HN 0.780 nan 8.150 nan 0.000 0.472 147 K N -0.669 119.521 120.400 -0.350 0.000 2.121 147 K HA -0.055 4.265 4.320 0.000 0.000 0.203 147 K C 1.981 178.347 176.600 -0.391 0.000 1.041 147 K CA 1.442 57.261 56.287 -0.780 0.000 0.969 147 K CB 0.003 31.883 32.500 -1.033 0.000 0.799 147 K HN 0.499 nan 8.250 nan 0.000 0.456 148 T N -2.161 112.235 114.554 -0.264 0.000 3.065 148 T HA 0.145 4.495 4.350 0.000 0.000 0.252 148 T C 0.905 175.532 174.700 -0.121 0.000 1.099 148 T CA 0.161 62.158 62.100 -0.171 0.000 1.063 148 T CB 0.169 68.951 68.868 -0.142 0.000 0.948 148 T HN 0.366 nan 8.240 nan 0.000 0.506 149 R N 0.059 120.490 120.500 -0.115 0.000 3.840 149 R HA -0.163 4.177 4.340 0.000 0.000 0.464 149 R C 0.121 176.369 176.300 -0.087 0.000 0.986 149 R CA 0.817 56.868 56.100 -0.081 0.000 1.305 149 R CB -1.811 28.449 30.300 -0.066 0.000 1.950 149 R HN 0.746 nan 8.270 nan 0.000 0.526 150 Q N 0.248 119.990 119.800 -0.098 0.000 2.247 150 Q HA 0.167 4.507 4.340 0.000 0.000 0.288 150 Q C 1.079 177.010 176.000 -0.114 0.000 1.079 150 Q CA 1.457 57.199 55.803 -0.102 0.000 0.932 150 Q CB 0.332 29.009 28.738 -0.102 0.000 1.133 150 Q HN 0.434 nan 8.270 nan 0.000 0.377 151 G N 2.615 111.343 108.800 -0.120 0.000 2.184 151 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 151 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 151 G C 0.565 175.389 174.900 -0.127 0.000 0.975 151 G CA 0.315 45.331 45.100 -0.141 0.000 0.642 151 G HN 0.564 nan 8.290 nan 0.000 0.536 152 V N 0.613 120.473 119.914 -0.089 0.000 2.270 152 V HA -0.112 4.008 4.120 0.000 0.000 0.245 152 V C 2.574 178.701 176.094 0.054 0.000 1.043 152 V CA 2.626 64.926 62.300 0.000 0.000 1.014 152 V CB -0.362 31.471 31.823 0.016 0.000 0.645 152 V HN 0.392 nan 8.190 nan 0.000 0.447 153 D N -0.404 119.912 120.400 -0.139 0.000 2.149 153 D HA -0.147 4.493 4.640 0.000 0.000 0.201 153 D C 1.953 177.949 176.300 -0.506 0.000 0.972 153 D CA 1.253 54.996 54.000 -0.429 0.000 0.835 153 D CB -0.379 39.968 40.800 -0.756 0.000 0.966 153 D HN 0.376 nan 8.370 nan 0.000 0.476 154 D N 0.668 120.872 120.400 -0.328 0.000 2.123 154 D HA -0.130 4.510 4.640 0.000 0.000 0.196 154 D C 1.946 178.186 176.300 -0.099 0.000 0.992 154 D CA 1.504 55.389 54.000 -0.193 0.000 0.833 154 D CB -0.128 40.583 40.800 -0.148 0.000 0.954 154 D HN 0.090 nan 8.370 nan 0.000 0.455 155 A N -0.645 122.099 122.820 -0.128 0.000 1.908 155 A HA -0.143 4.177 4.320 0.000 0.000 0.218 155 A C 2.255 179.731 177.584 -0.181 0.000 1.181 155 A CA 1.234 53.153 52.037 -0.195 0.000 0.627 155 A CB -1.065 17.740 19.000 -0.325 0.000 0.818 155 A HN 0.296 nan 8.150 nan 0.000 0.445 156 F N -1.927 118.013 119.950 -0.017 0.000 2.163 156 F HA -0.053 4.474 4.527 0.000 0.000 0.297 156 F C 2.264 178.167 175.800 0.172 0.000 1.094 156 F CA 1.111 59.153 58.000 0.069 0.000 1.290 156 F CB -0.535 38.521 39.000 0.093 0.000 1.017 156 F HN 0.228 nan 8.300 nan 0.000 0.483 157 Y N 0.222 120.590 120.300 0.113 0.000 2.200 157 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 157 Y C 2.697 178.582 175.900 -0.026 0.000 1.137 157 Y CA 1.170 59.285 58.100 0.024 0.000 1.163 157 Y CB -1.750 36.722 38.460 0.019 0.000 0.988 157 Y HN -0.016 nan 8.280 nan 0.000 0.518 158 T N 0.758 115.398 114.554 0.144 0.000 2.746 158 T HA -0.169 4.181 4.350 0.000 0.000 0.267 158 T C 2.076 176.785 174.700 0.016 0.000 1.039 158 T CA 1.283 63.414 62.100 0.052 0.000 1.142 158 T CB -0.695 68.181 68.868 0.014 0.000 0.866 158 T HN 0.156 nan 8.240 nan 0.000 0.444 159 L N 1.384 122.607 121.223 0.001 0.000 2.042 159 L HA -0.058 4.282 4.340 0.000 0.000 0.210 159 L C 2.425 179.260 176.870 -0.057 0.000 1.076 159 L CA 1.504 56.332 54.840 -0.020 0.000 0.749 159 L CB -0.834 41.202 42.059 -0.038 0.000 0.893 159 L HN 0.079 nan 8.230 nan 0.000 0.432 160 V N -0.140 119.711 119.914 -0.105 0.000 2.343 160 V HA -0.295 3.825 4.120 0.000 0.000 0.247 160 V C 2.741 178.672 176.094 -0.271 0.000 1.051 160 V CA 2.064 64.158 62.300 -0.343 0.000 1.036 160 V CB -0.630 30.917 31.823 -0.461 0.000 0.654 160 V HN 0.470 nan 8.190 nan 0.000 0.451 161 R N -0.487 119.942 120.500 -0.119 0.000 2.115 161 R HA -0.119 4.221 4.340 0.000 0.000 0.230 161 R C 2.306 178.603 176.300 -0.005 0.000 1.111 161 R CA 1.111 57.182 56.100 -0.048 0.000 0.976 161 R CB -0.224 30.073 30.300 -0.005 0.000 0.870 161 R HN 0.525 nan 8.270 nan 0.000 0.445 162 E N 0.769 120.970 120.200 0.002 0.000 2.072 162 E HA -0.142 4.208 4.350 0.000 0.000 0.191 162 E C 2.041 178.681 176.600 0.066 0.000 0.985 162 E CA 1.008 57.432 56.400 0.039 0.000 0.801 162 E CB -0.084 29.639 29.700 0.038 0.000 0.750 162 E HN 0.387 nan 8.360 nan 0.000 0.452 163 I N 0.581 121.173 120.570 0.037 0.000 2.394 163 I HA -0.228 3.942 4.170 0.000 0.000 0.251 163 I C 2.530 178.758 176.117 0.185 0.000 1.136 163 I CA 0.879 62.245 61.300 0.110 0.000 1.425 163 I CB -0.162 37.899 38.000 0.102 0.000 1.079 163 I HN -0.017 nan 8.210 nan 0.000 0.425 164 R N 0.843 121.410 120.500 0.111 0.000 2.075 164 R HA -0.101 4.239 4.340 0.000 0.000 0.232 164 R C 2.236 178.611 176.300 0.126 0.000 1.126 164 R CA 1.053 57.238 56.100 0.141 0.000 0.963 164 R CB -0.148 30.202 30.300 0.084 0.000 0.858 164 R HN 0.275 nan 8.270 nan 0.000 0.435 165 K N -0.679 119.787 120.400 0.111 0.000 2.280 165 K HA -0.200 4.120 4.320 0.000 0.000 0.202 165 K C 1.783 178.458 176.600 0.125 0.000 1.047 165 K CA 1.387 57.735 56.287 0.101 0.000 0.942 165 K CB -0.098 32.457 32.500 0.091 0.000 0.739 165 K HN 0.308 nan 8.250 nan 0.000 0.457 166 H N 0.801 119.910 119.070 0.064 0.000 2.486 166 H HA 0.051 4.607 4.556 0.000 0.000 0.287 166 H C 0.438 175.806 175.328 0.067 0.000 1.010 166 H CA 0.534 56.621 56.048 0.066 0.000 1.324 166 H CB 0.435 30.242 29.762 0.075 0.000 1.446 166 H HN 0.009 nan 8.280 nan 0.000 0.537 167 K N 0.000 120.436 120.400 0.060 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.292 56.287 0.009 0.000 0.838 167 K CB 0.000 32.566 32.500 0.110 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543