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 2f58_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASFDGA SFMNWYQQKP GQPPKLLIFA DATA SEQUENCE ASTLESGIPA RFSGRGSGTD FTLNIHPVEE EDAATYYcQQ SHEDPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N 1.313 121.884 120.570 0.003 0.000 2.339 2 I HA 0.373 4.543 4.170 0.001 0.000 0.290 2 I C -0.001 176.116 176.117 -0.001 0.000 0.994 2 I CA -1.001 60.299 61.300 -0.001 0.000 1.191 2 I CB 1.418 39.413 38.000 -0.008 0.000 1.343 2 I HN 0.163 nan 8.210 nan 0.000 0.458 3 V N 5.835 125.753 119.914 0.007 0.000 2.539 3 V HA 0.557 4.677 4.120 0.001 0.000 0.292 3 V C -0.379 175.723 176.094 0.014 0.000 1.045 3 V CA -0.651 61.657 62.300 0.014 0.000 0.945 3 V CB 1.603 33.439 31.823 0.021 0.000 0.993 3 V HN 0.500 nan 8.190 nan 0.000 0.464 4 L N 4.019 125.253 121.223 0.018 0.000 2.316 4 L HA 0.481 4.821 4.340 0.001 0.000 0.280 4 L C -0.003 176.894 176.870 0.046 0.000 1.006 4 L CA -0.220 54.630 54.840 0.017 0.000 0.836 4 L CB 1.786 43.833 42.059 -0.021 0.000 1.221 4 L HN 0.759 nan 8.230 nan 0.000 0.418 5 T N 2.745 117.332 114.554 0.056 0.000 2.762 5 T HA 0.302 4.652 4.350 0.001 0.000 0.303 5 T C -0.029 174.726 174.700 0.091 0.000 0.977 5 T CA -0.404 61.738 62.100 0.069 0.000 0.961 5 T CB 0.834 69.739 68.868 0.062 0.000 0.944 5 T HN 0.470 nan 8.240 nan 0.000 0.481 6 Q N 1.716 121.578 119.800 0.104 0.000 2.222 6 Q HA 0.620 4.961 4.340 0.001 0.000 0.252 6 Q C -0.290 175.785 176.000 0.125 0.000 0.926 6 Q CA -0.607 55.280 55.803 0.139 0.000 0.899 6 Q CB 1.664 30.499 28.738 0.162 0.000 1.250 6 Q HN 0.589 nan 8.270 nan 0.000 0.441 7 S N 2.221 118.004 115.700 0.139 0.000 2.571 7 S HA 0.664 5.134 4.470 0.001 0.000 0.284 7 S C -2.663 171.999 174.600 0.103 0.000 1.128 7 S CA -1.383 56.880 58.200 0.105 0.000 0.970 7 S CB 1.427 64.680 63.200 0.088 0.000 1.039 7 S HN 0.391 nan 8.310 nan 0.000 0.485 8 P HA 0.491 nan 4.420 nan 0.000 0.307 8 P C 0.415 177.758 177.300 0.072 0.000 1.307 8 P CA -0.510 62.630 63.100 0.068 0.000 0.814 8 P CB 1.185 32.915 31.700 0.051 0.000 1.311 9 A N 0.149 123.004 122.820 0.058 0.000 1.873 9 A HA 0.009 4.330 4.320 0.001 0.000 0.215 9 A C 1.206 178.820 177.584 0.049 0.000 1.186 9 A CA 1.514 53.582 52.037 0.053 0.000 0.616 9 A CB -1.162 17.862 19.000 0.039 0.000 0.823 9 A HN 0.538 nan 8.150 nan 0.000 0.442 10 S N -0.800 114.925 115.700 0.042 0.000 2.451 10 S HA 0.611 5.081 4.470 0.001 0.000 0.301 10 S C -1.016 173.614 174.600 0.050 0.000 1.116 10 S CA -0.327 57.898 58.200 0.043 0.000 1.093 10 S CB 1.369 64.584 63.200 0.025 0.000 1.017 10 S HN 0.461 nan 8.310 nan 0.000 0.482 11 L N 3.188 124.448 121.223 0.063 0.000 2.476 11 L HA 0.798 5.139 4.340 0.001 0.000 0.269 11 L C -1.104 175.808 176.870 0.070 0.000 0.965 11 L CA -0.338 54.538 54.840 0.059 0.000 0.845 11 L CB 1.390 43.482 42.059 0.056 0.000 1.259 11 L HN 0.672 nan 8.230 nan 0.000 0.403 12 A N 5.059 127.919 122.820 0.065 0.000 2.291 12 A HA 0.785 5.105 4.320 0.001 0.000 0.311 12 A C -1.144 176.473 177.584 0.056 0.000 1.224 12 A CA -0.189 51.898 52.037 0.083 0.000 0.821 12 A CB 1.235 20.301 19.000 0.111 0.000 1.172 12 A HN 1.358 nan 8.150 nan 0.000 0.494 13 V N 0.764 120.703 119.914 0.042 0.000 2.525 13 V HA 0.716 4.837 4.120 0.001 0.000 0.299 13 V C 0.071 176.160 176.094 -0.009 0.000 1.034 13 V CA -0.509 61.794 62.300 0.005 0.000 0.863 13 V CB 1.000 32.806 31.823 -0.027 0.000 0.999 13 V HN 0.739 nan 8.190 nan 0.000 0.423 14 S N 3.714 119.402 115.700 -0.019 0.000 2.589 14 S HA 0.577 5.048 4.470 0.001 0.000 0.265 14 S C 0.259 174.822 174.600 -0.062 0.000 1.342 14 S CA -0.368 57.808 58.200 -0.040 0.000 1.005 14 S CB 0.249 63.426 63.200 -0.039 0.000 0.909 14 S HN 0.707 nan 8.310 nan 0.000 0.555 15 L N 2.117 123.299 121.223 -0.069 0.000 2.554 15 L HA 0.175 4.515 4.340 0.001 0.000 0.293 15 L C 1.692 178.505 176.870 -0.095 0.000 1.252 15 L CA 1.109 55.902 54.840 -0.079 0.000 0.862 15 L CB -0.444 41.573 42.059 -0.071 0.000 1.113 15 L HN 0.939 nan 8.230 nan 0.000 0.510 16 G N 0.865 109.593 108.800 -0.119 0.000 2.283 16 G HA2 -0.283 3.677 3.960 0.001 0.000 0.280 16 G HA3 -0.283 3.677 3.960 0.001 0.000 0.280 16 G C 0.151 174.930 174.900 -0.202 0.000 1.029 16 G CA 0.568 45.577 45.100 -0.152 0.000 0.840 16 G HN 0.655 nan 8.290 nan 0.000 0.505 17 Q N -1.430 118.243 119.800 -0.210 0.000 2.633 17 Q HA 0.706 5.046 4.340 0.001 0.000 0.208 17 Q C 0.422 176.229 176.000 -0.321 0.000 1.010 17 Q CA -1.122 54.553 55.803 -0.213 0.000 0.982 17 Q CB 1.019 29.682 28.738 -0.125 0.000 1.334 17 Q HN 0.286 nan 8.270 nan 0.000 0.508 18 R N -0.049 120.318 120.500 -0.223 0.000 2.409 18 R HA 0.554 4.894 4.340 0.001 0.000 0.313 18 R C -1.689 174.542 176.300 -0.114 0.000 0.953 18 R CA -0.203 55.784 56.100 -0.189 0.000 0.849 18 R CB 1.407 31.661 30.300 -0.078 0.000 1.171 18 R HN 0.579 nan 8.270 nan 0.000 0.458 19 A N 2.836 125.579 122.820 -0.130 0.000 2.301 19 A HA 0.466 4.786 4.320 0.001 0.000 0.298 19 A C -0.587 176.931 177.584 -0.110 0.000 1.185 19 A CA -0.217 51.753 52.037 -0.113 0.000 0.830 19 A CB 1.183 20.095 19.000 -0.146 0.000 1.112 19 A HN 0.639 nan 8.150 nan 0.000 0.508 20 T N 4.490 118.997 114.554 -0.079 0.000 3.009 20 T HA 0.372 4.722 4.350 0.001 0.000 0.346 20 T C -0.398 174.278 174.700 -0.040 0.000 1.092 20 T CA -0.186 61.872 62.100 -0.069 0.000 1.080 20 T CB -0.003 68.843 68.868 -0.037 0.000 1.037 20 T HN 0.470 nan 8.240 nan 0.000 0.487 21 I N 3.585 124.110 120.570 -0.076 0.000 2.315 21 I HA 0.367 4.537 4.170 0.001 0.000 0.291 21 I C 1.197 177.389 176.117 0.125 0.000 1.006 21 I CA -0.624 60.691 61.300 0.023 0.000 1.265 21 I CB 0.734 38.736 38.000 0.004 0.000 1.387 21 I HN 0.576 nan 8.210 nan 0.000 0.475 22 S N 5.120 120.934 115.700 0.191 0.000 2.646 22 S HA 0.580 5.050 4.470 0.001 0.000 0.273 22 S C 0.020 174.850 174.600 0.384 0.000 1.168 22 S CA -0.572 57.776 58.200 0.247 0.000 1.013 22 S CB 1.869 65.165 63.200 0.160 0.000 1.098 22 S HN 0.853 nan 8.310 nan 0.000 0.544 23 c N 0.863 119.656 118.600 0.323 0.000 3.038 23 c HA 0.411 4.981 4.570 0.001 0.000 0.379 23 c C -0.720 173.500 174.090 0.217 0.000 1.061 23 c CA -0.602 55.878 56.329 0.251 0.000 1.314 23 c CB -0.760 41.869 42.510 0.197 0.000 1.655 23 c HN 1.049 nan 8.230 nan 0.000 0.489 24 K N 3.342 123.835 120.400 0.155 0.000 2.098 24 K HA 0.842 5.162 4.320 0.001 0.000 0.261 24 K C -0.016 176.643 176.600 0.099 0.000 0.987 24 K CA 0.046 56.417 56.287 0.141 0.000 0.916 24 K CB 1.502 34.064 32.500 0.104 0.000 1.039 24 K HN 0.871 nan 8.250 nan 0.000 0.455 25 A N 1.189 124.069 122.820 0.101 0.000 2.374 25 A HA 0.276 4.596 4.320 0.001 0.000 0.317 25 A C 0.598 178.208 177.584 0.043 0.000 1.094 25 A CA -0.542 51.527 52.037 0.053 0.000 0.765 25 A CB 1.314 20.337 19.000 0.039 0.000 1.268 25 A HN 0.848 nan 8.150 nan 0.000 0.438 26 S N 0.358 116.072 115.700 0.024 0.000 2.469 26 S HA 0.097 4.568 4.470 0.001 0.000 0.238 26 S C 0.026 174.635 174.600 0.016 0.000 0.998 26 S CA 1.409 59.621 58.200 0.020 0.000 0.957 26 S CB -0.428 62.781 63.200 0.015 0.000 0.764 26 S HN 1.662 nan 8.310 nan 0.000 0.514 27 F N 0.482 120.636 119.950 0.339 0.000 2.616 27 F HA 0.265 4.792 4.527 0.001 0.000 0.303 27 F C -1.332 174.626 175.800 0.264 0.000 0.953 27 F CA -0.460 57.736 58.000 0.327 0.000 1.059 27 F CB 0.024 39.268 39.000 0.407 0.000 1.340 27 F HN -0.007 nan 8.300 nan 0.000 0.608 28 D N 4.607 124.533 120.400 -0.791 0.000 2.800 28 D HA -0.110 4.531 4.640 0.001 0.000 0.232 28 D C 1.055 177.244 176.300 -0.186 0.000 1.137 28 D CA 2.729 56.390 54.000 -0.565 0.000 0.718 28 D CB -1.071 39.372 40.800 -0.595 0.000 1.084 28 D HN 1.866 nan 8.370 nan 0.000 0.432 29 G N -1.957 106.777 108.800 -0.110 0.000 2.153 29 G HA2 0.056 4.016 3.960 0.001 0.000 0.252 29 G HA3 0.056 4.016 3.960 0.001 0.000 0.252 29 G C 0.313 175.194 174.900 -0.032 0.000 0.994 29 G CA 0.722 45.794 45.100 -0.048 0.000 0.698 29 G HN 1.364 nan 8.290 nan 0.000 0.521 30 A N -0.737 122.065 122.820 -0.030 0.000 2.435 30 A HA 0.889 5.209 4.320 0.001 0.000 0.304 30 A C -0.060 177.448 177.584 -0.127 0.000 1.064 30 A CA 0.303 52.251 52.037 -0.148 0.000 0.727 30 A CB 1.623 20.417 19.000 -0.343 0.000 1.284 30 A HN 1.155 nan 8.150 nan 0.000 0.415 31 S N 0.974 116.603 115.700 -0.119 0.000 2.566 31 S HA 0.459 4.929 4.470 0.001 0.000 0.324 31 S C -0.850 173.699 174.600 -0.084 0.000 1.081 31 S CA -0.261 57.995 58.200 0.092 0.000 1.105 31 S CB 0.071 63.491 63.200 0.366 0.000 0.981 31 S HN 0.460 nan 8.310 nan 0.000 0.464 32 F N 2.519 122.526 119.950 0.096 0.000 2.668 32 F HA 0.315 4.843 4.527 0.001 0.000 0.365 32 F C 0.307 176.018 175.800 -0.148 0.000 1.165 32 F CA -0.353 57.659 58.000 0.021 0.000 1.344 32 F CB -0.520 38.533 39.000 0.088 0.000 1.658 32 F HN 0.397 nan 8.300 nan 0.000 0.620 33 M N 1.492 120.987 119.600 -0.175 0.000 2.508 33 M HA 0.477 4.958 4.480 0.001 0.000 0.327 33 M C -0.911 175.287 176.300 -0.170 0.000 1.160 33 M CA -0.219 54.861 55.300 -0.367 0.000 0.980 33 M CB 1.194 33.267 32.600 -0.878 0.000 1.693 33 M HN 0.080 nan 8.290 nan 0.000 0.452 34 N N 1.795 120.347 118.700 -0.246 0.000 2.774 34 N HA 0.557 5.297 4.740 0.001 0.000 0.264 34 N C -2.017 173.312 175.510 -0.301 0.000 1.415 34 N CA -0.355 52.642 53.050 -0.089 0.000 0.815 34 N CB 1.622 40.119 38.487 0.017 0.000 1.514 34 N HN 0.662 nan 8.380 nan 0.000 0.523 35 W N 0.288 121.574 121.300 -0.023 0.000 3.274 35 W HA 0.482 5.143 4.660 0.001 0.000 0.327 35 W C -1.229 175.256 176.519 -0.057 0.000 1.172 35 W CA -0.403 56.992 57.345 0.082 0.000 1.217 35 W CB 0.884 30.383 29.460 0.065 0.000 1.376 35 W HN 0.370 nan 8.180 nan 0.000 0.507 36 Y N 1.203 121.737 120.300 0.389 0.000 2.576 36 Y HA 0.543 5.093 4.550 0.001 0.000 0.346 36 Y C -0.152 175.901 175.900 0.256 0.000 1.018 36 Y CA -1.384 56.886 58.100 0.284 0.000 1.050 36 Y CB 2.470 41.095 38.460 0.274 0.000 1.280 36 Y HN 0.399 nan 8.280 nan 0.000 0.474 37 Q N 1.132 121.068 119.800 0.226 0.000 2.347 37 Q HA 0.564 4.905 4.340 0.001 0.000 0.271 37 Q C -1.673 174.316 176.000 -0.018 0.000 1.064 37 Q CA -1.120 54.588 55.803 -0.157 0.000 0.800 37 Q CB 2.955 31.454 28.738 -0.398 0.000 1.304 37 Q HN 0.659 nan 8.270 nan 0.000 0.438 38 Q N 2.223 121.990 119.800 -0.055 0.000 2.340 38 Q HA 0.423 4.764 4.340 0.001 0.000 0.268 38 Q C -1.402 174.582 176.000 -0.027 0.000 1.031 38 Q CA -0.706 55.128 55.803 0.051 0.000 0.804 38 Q CB 1.841 30.712 28.738 0.221 0.000 1.286 38 Q HN 0.647 nan 8.270 nan 0.000 0.448 39 K N 3.890 124.290 120.400 0.000 0.000 2.123 39 K HA 0.473 4.793 4.320 0.001 0.000 0.259 39 K C -2.410 174.203 176.600 0.022 0.000 0.960 39 K CA -2.037 54.252 56.287 0.003 0.000 0.872 39 K CB 1.398 33.906 32.500 0.013 0.000 1.079 39 K HN 0.512 nan 8.250 nan 0.000 0.440 40 P HA -0.126 nan 4.420 nan 0.000 0.260 40 P C 0.481 177.797 177.300 0.027 0.000 1.172 40 P CA 0.915 64.035 63.100 0.032 0.000 0.760 40 P CB 0.258 31.981 31.700 0.037 0.000 0.773 41 G N 1.435 110.250 108.800 0.024 0.000 2.148 41 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 41 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 41 G C 0.010 174.919 174.900 0.016 0.000 0.981 41 G CA -0.101 45.010 45.100 0.017 0.000 0.670 41 G HN 0.606 nan 8.290 nan 0.000 0.528 42 Q N -0.531 119.281 119.800 0.020 0.000 2.413 42 Q HA 0.541 4.881 4.340 0.001 0.000 0.276 42 Q C -2.620 173.393 176.000 0.022 0.000 1.099 42 Q CA -1.729 54.087 55.803 0.022 0.000 0.814 42 Q CB 2.266 31.020 28.738 0.028 0.000 1.379 42 Q HN 0.162 nan 8.270 nan 0.000 0.436 43 P HA 0.279 nan 4.420 nan 0.000 0.274 43 P C -2.446 174.884 177.300 0.050 0.000 1.237 43 P CA -1.238 61.872 63.100 0.015 0.000 0.793 43 P CB -0.135 31.577 31.700 0.020 0.000 0.977 44 P HA 0.173 nan 4.420 nan 0.000 0.268 44 P C -0.664 176.787 177.300 0.252 0.000 1.204 44 P CA 0.219 63.402 63.100 0.140 0.000 0.768 44 P CB 0.345 32.054 31.700 0.015 0.000 0.842 45 K N 3.391 123.962 120.400 0.285 0.000 2.292 45 K HA 0.418 4.738 4.320 0.001 0.000 0.257 45 K C -1.298 175.428 176.600 0.209 0.000 0.940 45 K CA -1.061 55.365 56.287 0.231 0.000 0.811 45 K CB 0.497 33.063 32.500 0.111 0.000 1.120 45 K HN 0.216 nan 8.250 nan 0.000 0.428 46 L N 6.372 127.633 121.223 0.064 0.000 2.433 46 L HA 0.204 4.544 4.340 0.001 0.000 0.275 46 L C -0.333 176.448 176.870 -0.149 0.000 1.128 46 L CA 0.582 55.216 54.840 -0.343 0.000 0.875 46 L CB -0.254 41.633 42.059 -0.287 0.000 1.171 46 L HN 0.878 nan 8.230 nan 0.000 0.463 47 L N 4.704 125.833 121.223 -0.158 0.000 2.334 47 L HA 0.306 4.646 4.340 0.001 0.000 0.195 47 L C 0.476 177.318 176.870 -0.046 0.000 1.281 47 L CA -0.074 54.705 54.840 -0.102 0.000 1.004 47 L CB -0.143 41.828 42.059 -0.146 0.000 1.119 47 L HN 0.467 nan 8.230 nan 0.000 0.575 48 I N -0.477 120.096 120.570 0.005 0.000 2.676 48 I HA 0.273 4.443 4.170 0.001 0.000 0.309 48 I C -0.913 175.268 176.117 0.106 0.000 0.990 48 I CA -0.617 60.672 61.300 -0.018 0.000 1.168 48 I CB 1.650 39.672 38.000 0.036 0.000 1.343 48 I HN 0.070 nan 8.210 nan 0.000 0.482 49 F N 2.049 122.018 119.950 0.031 0.000 2.626 49 F HA 0.766 5.293 4.527 0.001 0.000 0.311 49 F C 0.300 176.107 175.800 0.013 0.000 1.088 49 F CA -1.309 56.691 58.000 0.002 0.000 0.949 49 F CB 1.332 40.310 39.000 -0.036 0.000 1.322 49 F HN 0.609 nan 8.300 nan 0.000 0.461 50 A N 0.978 123.953 122.820 0.259 0.000 2.872 50 A HA 0.203 4.523 4.320 0.001 0.000 0.273 50 A C 1.509 179.137 177.584 0.073 0.000 1.442 50 A CA 1.996 54.092 52.037 0.099 0.000 0.801 50 A CB -2.197 16.892 19.000 0.149 0.000 1.031 50 A HN 3.012 nan 8.150 nan 0.000 0.582 51 A N -3.994 118.907 122.820 0.134 0.000 1.699 51 A HA -0.244 4.076 4.320 0.001 0.000 0.227 51 A C 1.934 179.640 177.584 0.203 0.000 0.493 51 A CA 2.180 54.387 52.037 0.283 0.000 1.113 51 A CB -2.043 17.230 19.000 0.456 0.000 1.450 51 A HN 2.000 nan 8.150 nan 0.000 0.714 52 S N -1.075 114.659 115.700 0.057 0.000 2.604 52 S HA 0.274 4.744 4.470 0.001 0.000 0.235 52 S C 0.458 174.970 174.600 -0.146 0.000 1.043 52 S CA 0.669 58.856 58.200 -0.022 0.000 0.997 52 S CB 0.740 63.936 63.200 -0.008 0.000 0.956 52 S HN 0.809 nan 8.310 nan 0.000 0.535 53 T N 3.428 117.802 114.554 -0.300 0.000 2.727 53 T HA 0.346 4.696 4.350 0.001 0.000 0.295 53 T C -0.219 174.049 174.700 -0.720 0.000 0.915 53 T CA -0.110 61.673 62.100 -0.528 0.000 1.066 53 T CB 0.393 68.865 68.868 -0.661 0.000 0.891 53 T HN 0.243 nan 8.240 nan 0.000 0.516 54 L N 3.705 124.704 121.223 -0.373 0.000 2.410 54 L HA 0.314 4.654 4.340 0.001 0.000 0.273 54 L C 0.626 177.389 176.870 -0.178 0.000 1.152 54 L CA -0.605 54.099 54.840 -0.226 0.000 0.855 54 L CB 0.657 42.661 42.059 -0.093 0.000 1.129 54 L HN 0.538 nan 8.230 nan 0.000 0.463 55 E N 3.586 123.749 120.200 -0.062 0.000 2.360 55 E HA 0.139 4.489 4.350 0.001 0.000 0.269 55 E C -0.256 176.385 176.600 0.068 0.000 1.022 55 E CA -0.262 56.199 56.400 0.102 0.000 0.887 55 E CB 0.891 30.687 29.700 0.159 0.000 0.990 55 E HN 0.602 nan 8.360 nan 0.000 0.426 56 S N 3.120 118.874 115.700 0.089 0.000 2.558 56 S HA 0.364 4.835 4.470 0.001 0.000 0.288 56 S C 1.206 175.842 174.600 0.060 0.000 1.318 56 S CA 0.040 58.278 58.200 0.064 0.000 1.056 56 S CB 0.630 63.869 63.200 0.065 0.000 0.853 56 S HN 1.429 nan 8.310 nan 0.000 0.505 57 G N 1.130 109.963 108.800 0.054 0.000 2.195 57 G HA2 -0.207 3.753 3.960 0.001 0.000 0.246 57 G HA3 -0.207 3.753 3.960 0.001 0.000 0.246 57 G C -0.213 174.729 174.900 0.070 0.000 0.984 57 G CA 0.112 45.246 45.100 0.056 0.000 0.633 57 G HN 0.774 nan 8.290 nan 0.000 0.525 58 I N 2.421 123.036 120.570 0.074 0.000 2.336 58 I HA 0.467 4.637 4.170 0.001 0.000 0.292 58 I C -1.874 174.329 176.117 0.143 0.000 0.991 58 I CA -3.068 58.298 61.300 0.110 0.000 1.227 58 I CB 1.308 39.349 38.000 0.067 0.000 1.366 58 I HN -0.162 nan 8.210 nan 0.000 0.466 59 P HA 0.044 nan 4.420 nan 0.000 0.264 59 P C 0.122 177.500 177.300 0.131 0.000 1.183 59 P CA -0.113 63.066 63.100 0.132 0.000 0.763 59 P CB 0.637 32.405 31.700 0.113 0.000 0.807 60 A N 3.719 126.571 122.820 0.054 0.000 2.247 60 A HA -0.111 4.209 4.320 0.001 0.000 0.205 60 A C 1.975 179.553 177.584 -0.009 0.000 1.261 60 A CA 0.550 52.605 52.037 0.029 0.000 0.853 60 A CB -1.059 17.943 19.000 0.003 0.000 0.793 60 A HN 0.552 nan 8.150 nan 0.000 0.487 61 R N -1.199 119.268 120.500 -0.054 0.000 2.153 61 R HA 0.065 4.405 4.340 0.001 0.000 0.218 61 R C -0.558 175.583 176.300 -0.264 0.000 1.072 61 R CA 0.356 56.340 56.100 -0.194 0.000 0.990 61 R CB -0.046 30.053 30.300 -0.336 0.000 0.889 61 R HN 0.375 nan 8.270 nan 0.000 0.452 62 F N 0.855 120.771 119.950 -0.057 0.000 2.385 62 F HA 0.244 4.772 4.527 0.001 0.000 0.336 62 F C 0.214 175.943 175.800 -0.119 0.000 1.100 62 F CA -0.377 57.561 58.000 -0.105 0.000 1.116 62 F CB 1.763 40.706 39.000 -0.094 0.000 1.166 62 F HN -0.059 nan 8.300 nan 0.000 0.511 63 S N 0.894 116.619 115.700 0.042 0.000 2.538 63 S HA 0.857 5.327 4.470 0.001 0.000 0.288 63 S C -0.547 173.983 174.600 -0.117 0.000 1.108 63 S CA -0.900 57.275 58.200 -0.043 0.000 0.971 63 S CB 1.590 64.758 63.200 -0.054 0.000 1.041 63 S HN 0.939 nan 8.310 nan 0.000 0.483 64 G N 1.730 110.479 108.800 -0.085 0.000 2.461 64 G HA2 0.780 4.740 3.960 0.001 0.000 0.323 64 G HA3 0.780 4.740 3.960 0.001 0.000 0.323 64 G C -0.704 174.214 174.900 0.031 0.000 1.229 64 G CA -1.103 43.964 45.100 -0.056 0.000 0.941 64 G HN 1.029 nan 8.290 nan 0.000 0.477 65 R N 0.524 121.081 120.500 0.094 0.000 2.728 65 R HA 0.839 5.179 4.340 0.001 0.000 0.274 65 R C -0.176 176.159 176.300 0.058 0.000 1.030 65 R CA -0.384 55.759 56.100 0.072 0.000 0.876 65 R CB 1.228 31.524 30.300 -0.007 0.000 1.259 65 R HN 2.076 nan 8.270 nan 0.000 0.468 66 G N 0.030 108.738 108.800 -0.154 0.000 2.392 66 G HA2 0.316 4.277 3.960 0.001 0.000 0.677 66 G HA3 0.316 4.277 3.960 0.001 0.000 0.677 66 G C -1.152 173.153 174.900 -0.992 0.000 1.334 66 G CA -0.334 44.434 45.100 -0.554 0.000 0.961 66 G HN 1.514 nan 8.290 nan 0.000 0.616 67 S N -1.002 114.006 115.700 -1.154 0.000 2.588 67 S HA 0.971 5.442 4.470 0.001 0.000 0.269 67 S C 1.087 175.434 174.600 -0.422 0.000 1.157 67 S CA 0.760 58.523 58.200 -0.727 0.000 0.824 67 S CB 1.286 64.345 63.200 -0.235 0.000 1.126 67 S HN 3.110 nan 8.310 nan 0.000 0.464 68 G N 1.730 110.538 108.800 0.014 0.000 2.574 68 G HA2 -0.358 3.603 3.960 0.001 0.000 0.301 68 G HA3 -0.358 3.603 3.960 0.001 0.000 0.301 68 G C 0.982 176.031 174.900 0.247 0.000 1.166 68 G CA 1.632 46.795 45.100 0.106 0.000 0.971 68 G HN 2.291 nan 8.290 nan 0.000 0.542 69 T N -1.710 112.925 114.554 0.135 0.000 3.060 69 T HA 0.381 4.731 4.350 0.001 0.000 0.249 69 T C 0.247 175.083 174.700 0.228 0.000 1.079 69 T CA 1.283 63.491 62.100 0.181 0.000 1.013 69 T CB 0.294 69.217 68.868 0.092 0.000 0.975 69 T HN 0.528 nan 8.240 nan 0.000 0.518 70 D N 0.478 120.938 120.400 0.099 0.000 2.362 70 D HA 0.612 5.252 4.640 0.001 0.000 0.247 70 D C -1.183 175.047 176.300 -0.117 0.000 1.050 70 D CA -0.349 53.700 54.000 0.081 0.000 0.839 70 D CB 1.827 42.627 40.800 0.001 0.000 1.283 70 D HN 0.168 nan 8.370 nan 0.000 0.477 71 F N -0.245 119.785 119.950 0.134 0.000 2.692 71 F HA 0.573 5.101 4.527 0.001 0.000 0.320 71 F C 0.236 176.193 175.800 0.262 0.000 1.123 71 F CA -0.432 57.691 58.000 0.204 0.000 0.961 71 F CB 2.527 41.677 39.000 0.251 0.000 1.383 71 F HN 0.022 nan 8.300 nan 0.000 0.483 72 T N 1.497 116.334 114.554 0.472 0.000 2.957 72 T HA 0.544 4.895 4.350 0.001 0.000 0.336 72 T C -2.146 172.486 174.700 -0.113 0.000 1.462 72 T CA -0.537 61.687 62.100 0.207 0.000 1.073 72 T CB 1.816 70.729 68.868 0.076 0.000 1.319 72 T HN 0.645 nan 8.240 nan 0.000 0.485 73 L N 2.982 123.940 121.223 -0.441 0.000 2.408 73 L HA 0.760 5.100 4.340 0.001 0.000 0.268 73 L C -1.382 175.264 176.870 -0.373 0.000 0.986 73 L CA -0.440 53.988 54.840 -0.686 0.000 0.820 73 L CB 1.608 42.766 42.059 -1.501 0.000 1.303 73 L HN 0.748 nan 8.230 nan 0.000 0.411 74 N N 4.991 123.546 118.700 -0.242 0.000 2.229 74 N HA 0.671 5.411 4.740 0.001 0.000 0.298 74 N C -1.544 173.890 175.510 -0.127 0.000 1.114 74 N CA -0.667 52.291 53.050 -0.154 0.000 0.776 74 N CB 2.420 40.852 38.487 -0.091 0.000 1.501 74 N HN 0.402 nan 8.380 nan 0.000 0.474 75 I N 0.931 121.401 120.570 -0.167 0.000 2.406 75 I HA 0.322 4.493 4.170 0.001 0.000 0.290 75 I C -0.904 175.088 176.117 -0.209 0.000 0.999 75 I CA -0.607 60.522 61.300 -0.284 0.000 1.124 75 I CB 1.360 39.133 38.000 -0.378 0.000 1.289 75 I HN 0.480 nan 8.210 nan 0.000 0.441 76 H N 7.395 126.300 119.070 -0.276 0.000 3.172 76 H HA 0.448 5.005 4.556 0.001 0.000 0.322 76 H C -2.887 172.326 175.328 -0.192 0.000 1.003 76 H CA -1.440 54.493 56.048 -0.192 0.000 1.466 76 H CB 2.651 32.329 29.762 -0.139 0.000 1.673 76 H HN 0.349 nan 8.280 nan 0.000 0.512 77 P HA 0.193 nan 4.420 nan 0.000 0.292 77 P C -0.405 176.736 177.300 -0.265 0.000 1.300 77 P CA -0.736 62.165 63.100 -0.331 0.000 0.900 77 P CB 2.327 33.868 31.700 -0.264 0.000 1.139 78 V N 2.568 122.323 119.914 -0.265 0.000 2.584 78 V HA -0.023 4.098 4.120 0.001 0.000 0.303 78 V C 1.133 177.142 176.094 -0.141 0.000 1.035 78 V CA 0.770 62.951 62.300 -0.198 0.000 1.172 78 V CB -0.715 31.019 31.823 -0.149 0.000 0.896 78 V HN 0.527 nan 8.190 nan 0.000 0.486 79 E N 3.376 123.508 120.200 -0.114 0.000 2.285 79 E HA 0.254 4.605 4.350 0.001 0.000 0.254 79 E C 1.053 177.639 176.600 -0.023 0.000 1.011 79 E CA -0.410 55.950 56.400 -0.066 0.000 0.873 79 E CB 1.269 30.935 29.700 -0.057 0.000 1.229 79 E HN 0.832 nan 8.360 nan 0.000 0.422 80 E N -0.041 120.150 120.200 -0.015 0.000 2.112 80 E HA -0.144 4.206 4.350 0.001 0.000 0.190 80 E C 0.650 177.265 176.600 0.026 0.000 0.979 80 E CA 0.861 57.258 56.400 -0.005 0.000 0.814 80 E CB -0.228 29.461 29.700 -0.019 0.000 0.762 80 E HN 0.461 nan 8.360 nan 0.000 0.460 81 E N 0.905 121.129 120.200 0.040 0.000 2.351 81 E HA 0.040 4.390 4.350 0.001 0.000 0.236 81 E C -0.391 176.293 176.600 0.140 0.000 1.341 81 E CA -0.018 56.426 56.400 0.074 0.000 1.579 81 E CB 0.155 29.895 29.700 0.067 0.000 1.393 81 E HN 0.112 nan 8.360 nan 0.000 0.438 82 D N 0.540 121.030 120.400 0.150 0.000 2.525 82 D HA 0.156 4.796 4.640 0.001 0.000 0.231 82 D C -0.279 176.185 176.300 0.274 0.000 1.216 82 D CA -0.190 53.973 54.000 0.271 0.000 0.813 82 D CB 0.997 41.903 40.800 0.177 0.000 1.108 82 D HN 0.353 nan 8.370 nan 0.000 0.524 83 A N 0.855 123.770 122.820 0.158 0.000 2.347 83 A HA 0.720 5.040 4.320 0.001 0.000 0.287 83 A C 0.349 177.994 177.584 0.101 0.000 1.199 83 A CA 0.335 52.450 52.037 0.131 0.000 0.851 83 A CB 0.143 19.181 19.000 0.064 0.000 1.118 83 A HN 0.177 nan 8.150 nan 0.000 0.525 84 A N 2.095 124.973 122.820 0.096 0.000 2.799 84 A HA 0.821 5.142 4.320 0.001 0.000 0.308 84 A C -0.403 177.098 177.584 -0.138 0.000 1.108 84 A CA -0.345 51.647 52.037 -0.075 0.000 0.600 84 A CB 0.308 19.159 19.000 -0.247 0.000 1.452 84 A HN 0.844 nan 8.150 nan 0.000 0.617 85 T N 0.779 115.136 114.554 -0.329 0.000 2.812 85 T HA 0.635 4.986 4.350 0.001 0.000 0.282 85 T C -1.626 172.695 174.700 -0.632 0.000 0.990 85 T CA 0.138 62.022 62.100 -0.359 0.000 0.960 85 T CB 0.557 69.214 68.868 -0.352 0.000 0.948 85 T HN 0.360 nan 8.240 nan 0.000 0.438 86 Y N 1.783 121.981 120.300 -0.170 0.000 2.360 86 Y HA 0.551 5.101 4.550 0.001 0.000 0.337 86 Y C -0.543 175.340 175.900 -0.028 0.000 1.039 86 Y CA -0.959 57.161 58.100 0.034 0.000 1.109 86 Y CB 1.103 39.675 38.460 0.186 0.000 1.201 86 Y HN 0.580 nan 8.280 nan 0.000 0.458 87 Y N 1.817 122.375 120.300 0.430 0.000 2.338 87 Y HA 0.464 5.014 4.550 0.001 0.000 0.333 87 Y C 0.044 175.977 175.900 0.054 0.000 0.968 87 Y CA -1.538 56.723 58.100 0.268 0.000 1.123 87 Y CB 1.025 39.646 38.460 0.269 0.000 1.165 87 Y HN 0.719 nan 8.280 nan 0.000 0.452 88 c N 2.113 120.557 118.600 -0.259 0.000 2.520 88 c HA 0.767 5.338 4.570 0.001 0.000 0.376 88 c C -0.307 173.525 174.090 -0.429 0.000 1.268 88 c CA -0.533 55.209 56.329 -0.979 0.000 2.414 88 c CB 1.177 42.864 42.510 -1.371 0.000 2.521 88 c HN 0.862 nan 8.230 nan 0.000 0.618 89 Q N 1.505 121.015 119.800 -0.483 0.000 2.352 89 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 89 Q C -1.730 174.060 176.000 -0.349 0.000 1.006 89 Q CA -0.016 55.518 55.803 -0.448 0.000 0.880 89 Q CB 2.218 30.568 28.738 -0.647 0.000 1.392 89 Q HN 1.002 nan 8.270 nan 0.000 0.401 90 Q N 0.959 120.585 119.800 -0.290 0.000 2.278 90 Q HA 0.552 4.892 4.340 0.001 0.000 0.257 90 Q C -0.779 175.167 176.000 -0.091 0.000 0.928 90 Q CA -0.212 55.494 55.803 -0.162 0.000 0.932 90 Q CB 1.837 30.502 28.738 -0.121 0.000 1.221 90 Q HN 0.397 nan 8.270 nan 0.000 0.434 91 S N 1.543 117.258 115.700 0.025 0.000 2.561 91 S HA 0.056 4.527 4.470 0.001 0.000 0.245 91 S C 0.224 174.726 174.600 -0.164 0.000 1.001 91 S CA -0.271 57.928 58.200 -0.002 0.000 1.002 91 S CB -0.403 62.861 63.200 0.107 0.000 0.805 91 S HN 0.819 nan 8.310 nan 0.000 0.458 92 H N 2.807 121.751 119.070 -0.210 0.000 2.403 92 H HA 0.103 4.660 4.556 0.001 0.000 0.298 92 H C 0.648 175.758 175.328 -0.363 0.000 1.059 92 H CA 1.572 57.402 56.048 -0.362 0.000 1.363 92 H CB 0.396 30.083 29.762 -0.126 0.000 1.410 92 H HN 0.608 nan 8.280 nan 0.000 0.528 93 E N -0.962 119.103 120.200 -0.224 0.000 2.407 93 E HA 0.222 4.572 4.350 0.001 0.000 0.279 93 E C -1.568 174.945 176.600 -0.146 0.000 1.012 93 E CA -1.105 55.149 56.400 -0.243 0.000 0.800 93 E CB 1.294 30.899 29.700 -0.159 0.000 1.276 93 E HN -0.039 nan 8.360 nan 0.000 0.452 94 D N 2.378 122.694 120.400 -0.141 0.000 2.210 94 D HA 0.336 4.977 4.640 0.001 0.000 0.249 94 D C -1.986 174.272 176.300 -0.070 0.000 1.062 94 D CA -1.273 52.669 54.000 -0.096 0.000 0.891 94 D CB 1.126 41.869 40.800 -0.095 0.000 1.186 94 D HN 0.299 nan 8.370 nan 0.000 0.432 95 P HA 0.163 nan 4.420 nan 0.000 0.276 95 P C -0.174 177.101 177.300 -0.042 0.000 1.230 95 P CA -0.341 62.735 63.100 -0.040 0.000 0.776 95 P CB 0.849 32.535 31.700 -0.023 0.000 0.888 96 L N 2.443 123.637 121.223 -0.047 0.000 2.461 96 L HA 0.298 4.639 4.340 0.001 0.000 0.272 96 L C 1.314 178.160 176.870 -0.039 0.000 1.197 96 L CA 0.245 55.041 54.840 -0.073 0.000 0.836 96 L CB -0.034 41.968 42.059 -0.096 0.000 1.105 96 L HN 0.563 nan 8.230 nan 0.000 0.477 97 T N -1.717 112.783 114.554 -0.090 0.000 2.883 97 T HA 0.709 5.059 4.350 0.001 0.000 0.296 97 T C -0.745 173.882 174.700 -0.120 0.000 1.117 97 T CA -0.742 61.361 62.100 0.006 0.000 1.006 97 T CB 1.688 70.564 68.868 0.014 0.000 1.191 97 T HN 0.164 nan 8.240 nan 0.000 0.508 98 F N -0.327 119.567 119.950 -0.094 0.000 2.598 98 F HA 0.783 5.311 4.527 0.001 0.000 0.327 98 F C 1.108 176.885 175.800 -0.038 0.000 1.057 98 F CA -0.547 57.395 58.000 -0.096 0.000 0.957 98 F CB 1.745 40.643 39.000 -0.170 0.000 1.278 98 F HN 1.040 nan 8.300 nan 0.000 0.484 99 G N -0.181 108.756 108.800 0.229 0.000 2.525 99 G HA2 0.473 4.433 3.960 0.001 0.000 0.287 99 G HA3 0.473 4.433 3.960 0.001 0.000 0.287 99 G C 0.487 175.552 174.900 0.275 0.000 1.350 99 G CA -0.136 45.075 45.100 0.184 0.000 1.039 99 G HN 0.827 nan 8.290 nan 0.000 0.513 100 A N -1.785 121.165 122.820 0.218 0.000 1.975 100 A HA 0.542 4.862 4.320 0.001 0.000 0.215 100 A C 1.482 179.234 177.584 0.281 0.000 1.170 100 A CA 1.707 53.874 52.037 0.217 0.000 0.656 100 A CB -0.830 18.246 19.000 0.126 0.000 0.821 100 A HN 2.528 nan 8.150 nan 0.000 0.449 101 G N -2.804 106.105 108.800 0.182 0.000 2.612 101 G HA2 0.211 4.171 3.960 0.001 0.000 0.686 101 G HA3 0.211 4.171 3.960 0.001 0.000 0.686 101 G C -0.540 174.326 174.900 -0.057 0.000 1.274 101 G CA -0.383 44.608 45.100 -0.181 0.000 0.849 101 G HN 0.777 nan 8.290 nan 0.000 0.595 102 T N 1.630 116.142 114.554 -0.070 0.000 3.050 102 T HA 0.454 4.804 4.350 0.001 0.000 0.310 102 T C -0.172 174.567 174.700 0.065 0.000 0.978 102 T CA -0.780 61.355 62.100 0.058 0.000 1.013 102 T CB 1.571 70.533 68.868 0.157 0.000 1.000 102 T HN 0.565 nan 8.240 nan 0.000 0.447 103 K N 2.889 123.315 120.400 0.044 0.000 2.383 103 K HA 0.266 4.586 4.320 0.001 0.000 0.286 103 K C -0.515 176.153 176.600 0.114 0.000 1.051 103 K CA -0.661 55.663 56.287 0.061 0.000 0.974 103 K CB 0.549 33.080 32.500 0.051 0.000 0.968 103 K HN 0.464 nan 8.250 nan 0.000 0.475 104 L N 4.813 126.133 121.223 0.162 0.000 2.276 104 L HA 0.252 4.592 4.340 0.001 0.000 0.286 104 L C -0.420 176.537 176.870 0.146 0.000 1.024 104 L CA -0.190 54.755 54.840 0.175 0.000 0.826 104 L CB 0.779 43.002 42.059 0.273 0.000 1.211 104 L HN 0.559 nan 8.230 nan 0.000 0.422 105 E N 5.060 125.339 120.200 0.133 0.000 2.183 105 E HA 0.566 4.916 4.350 0.001 0.000 0.271 105 E C -1.338 175.337 176.600 0.125 0.000 0.919 105 E CA -0.784 55.704 56.400 0.146 0.000 0.781 105 E CB 1.522 31.355 29.700 0.222 0.000 1.140 105 E HN 0.577 nan 8.360 nan 0.000 0.402 106 L N 2.833 124.109 121.223 0.089 0.000 2.331 106 L HA 0.360 4.701 4.340 0.001 0.000 0.278 106 L C 0.566 177.477 176.870 0.068 0.000 1.106 106 L CA -0.797 54.072 54.840 0.048 0.000 0.824 106 L CB 0.620 42.676 42.059 -0.004 0.000 1.142 106 L HN 0.573 nan 8.230 nan 0.000 0.443 107 K N 3.141 123.568 120.400 0.046 0.000 2.202 107 K HA 0.373 4.693 4.320 0.001 0.000 0.264 107 K C -0.296 176.164 176.600 -0.233 0.000 1.010 107 K CA -0.341 55.958 56.287 0.021 0.000 0.940 107 K CB 1.035 33.575 32.500 0.068 0.000 0.983 107 K HN 0.553 nan 8.250 nan 0.000 0.475 108 R N 0.778 120.897 120.500 -0.636 0.000 2.906 108 R HA 0.531 4.872 4.340 0.001 0.000 0.258 108 R C -1.663 174.301 176.300 -0.560 0.000 1.156 108 R CA -0.716 55.014 56.100 -0.615 0.000 0.996 108 R CB 1.516 31.373 30.300 -0.739 0.000 1.259 108 R HN 0.654 nan 8.270 nan 0.000 0.462 109 A N 1.346 123.982 122.820 -0.307 0.000 2.309 109 A HA 0.317 4.638 4.320 0.001 0.000 0.298 109 A C -0.869 176.702 177.584 -0.021 0.000 1.165 109 A CA -0.520 51.448 52.037 -0.115 0.000 0.821 109 A CB 0.423 19.394 19.000 -0.049 0.000 1.102 109 A HN 0.674 nan 8.150 nan 0.000 0.500 110 D N 0.956 121.447 120.400 0.152 0.000 2.648 110 D HA 0.305 4.945 4.640 0.001 0.000 0.229 110 D C 0.292 176.744 176.300 0.253 0.000 1.119 110 D CA 1.735 55.923 54.000 0.314 0.000 0.850 110 D CB 0.465 41.409 40.800 0.240 0.000 1.169 110 D HN 0.760 nan 8.370 nan 0.000 0.489 111 A N 1.071 124.105 122.820 0.357 0.000 2.475 111 A HA 0.756 5.077 4.320 0.001 0.000 0.301 111 A C -0.775 176.982 177.584 0.287 0.000 1.059 111 A CA -0.595 51.598 52.037 0.260 0.000 0.710 111 A CB 1.823 20.953 19.000 0.216 0.000 1.288 111 A HN 0.550 nan 8.150 nan 0.000 0.408 112 A N 2.332 125.253 122.820 0.169 0.000 2.312 112 A HA 0.818 5.138 4.320 0.001 0.000 0.326 112 A C -2.541 175.057 177.584 0.023 0.000 1.172 112 A CA -1.829 50.254 52.037 0.075 0.000 0.821 112 A CB 0.163 19.209 19.000 0.076 0.000 1.166 112 A HN 0.596 nan 8.150 nan 0.000 0.493 113 P HA 0.066 nan 4.420 nan 0.000 0.264 113 P C -0.360 176.928 177.300 -0.020 0.000 1.229 113 P CA 0.389 63.438 63.100 -0.084 0.000 0.780 113 P CB 0.080 31.544 31.700 -0.393 0.000 0.808 114 T N 3.978 118.562 114.554 0.050 0.000 2.978 114 T HA 0.159 4.509 4.350 0.001 0.000 0.278 114 T C 0.759 175.490 174.700 0.053 0.000 0.945 114 T CA -0.186 61.940 62.100 0.044 0.000 1.070 114 T CB -0.378 68.527 68.868 0.062 0.000 0.948 114 T HN 0.123 nan 8.240 nan 0.000 0.617 115 V N 3.662 123.582 119.914 0.010 0.000 2.811 115 V HA 0.339 4.459 4.120 0.001 0.000 0.302 115 V C 0.479 176.591 176.094 0.030 0.000 1.063 115 V CA -0.316 61.987 62.300 0.005 0.000 1.088 115 V CB 1.027 32.814 31.823 -0.061 0.000 0.982 115 V HN 0.886 nan 8.190 nan 0.000 0.485 116 S N 4.796 120.540 115.700 0.073 0.000 2.668 116 S HA 0.627 5.097 4.470 0.001 0.000 0.277 116 S C -0.709 173.893 174.600 0.004 0.000 1.170 116 S CA -0.420 57.812 58.200 0.053 0.000 0.994 116 S CB 1.638 65.014 63.200 0.295 0.000 1.051 116 S HN 0.667 nan 8.310 nan 0.000 0.484 117 I N 2.980 123.424 120.570 -0.209 0.000 2.530 117 I HA 0.716 4.886 4.170 0.001 0.000 0.297 117 I C -1.866 174.033 176.117 -0.364 0.000 1.011 117 I CA -1.113 60.127 61.300 -0.099 0.000 1.107 117 I CB 0.989 39.018 38.000 0.048 0.000 1.285 117 I HN 0.589 nan 8.210 nan 0.000 0.436 118 F N 7.456 127.377 119.950 -0.047 0.000 2.556 118 F HA 0.594 5.121 4.527 0.000 0.000 0.314 118 F C -2.249 173.420 175.800 -0.219 0.000 1.106 118 F CA -2.001 55.911 58.000 -0.147 0.000 0.911 118 F CB 1.677 40.614 39.000 -0.106 0.000 1.190 118 F HN 0.253 nan 8.300 nan 0.000 0.448 119 P HA 0.347 nan 4.420 nan 0.000 0.278 119 P C -2.786 174.398 177.300 -0.193 0.000 1.266 119 P CA -1.907 60.968 63.100 -0.376 0.000 0.807 119 P CB 0.568 31.857 31.700 -0.686 0.000 1.094 120 P HA 0.031 nan 4.420 nan 0.000 0.267 120 P C -0.006 177.202 177.300 -0.153 0.000 1.200 120 P CA 0.393 63.329 63.100 -0.273 0.000 0.772 120 P CB 0.056 31.469 31.700 -0.479 0.000 0.855 121 S N 0.495 116.127 115.700 -0.114 0.000 2.548 121 S HA 0.083 4.553 4.470 0.001 0.000 0.277 121 S C 1.157 175.722 174.600 -0.058 0.000 1.315 121 S CA -0.300 57.860 58.200 -0.067 0.000 1.050 121 S CB 0.375 63.540 63.200 -0.058 0.000 0.918 121 S HN 0.457 nan 8.310 nan 0.000 0.497 122 S N 1.464 117.145 115.700 -0.032 0.000 2.493 122 S HA -0.151 4.319 4.470 0.001 0.000 0.243 122 S C 1.120 175.710 174.600 -0.017 0.000 0.991 122 S CA 0.907 59.098 58.200 -0.015 0.000 0.957 122 S CB -0.584 62.616 63.200 -0.001 0.000 0.756 122 S HN 0.876 nan 8.310 nan 0.000 0.521 123 E N 1.146 121.331 120.200 -0.025 0.000 2.190 123 E HA -0.057 4.293 4.350 0.001 0.000 0.191 123 E C 2.148 178.730 176.600 -0.030 0.000 0.978 123 E CA 0.464 56.851 56.400 -0.022 0.000 0.839 123 E CB -0.194 29.492 29.700 -0.022 0.000 0.787 123 E HN 0.647 nan 8.360 nan 0.000 0.473 124 Q N 1.235 121.008 119.800 -0.046 0.000 2.083 124 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 124 Q C 2.300 178.268 176.000 -0.052 0.000 0.969 124 Q CA 0.648 56.417 55.803 -0.057 0.000 0.838 124 Q CB 0.089 28.775 28.738 -0.087 0.000 0.900 124 Q HN 0.249 nan 8.270 nan 0.000 0.436 125 L N 0.223 121.414 121.223 -0.054 0.000 2.042 125 L HA -0.227 4.113 4.340 0.001 0.000 0.210 125 L C 2.456 179.322 176.870 -0.006 0.000 1.076 125 L CA 1.727 56.550 54.840 -0.029 0.000 0.749 125 L CB -0.622 41.433 42.059 -0.007 0.000 0.893 125 L HN 0.315 nan 8.230 nan 0.000 0.432 126 T N -1.749 112.802 114.554 -0.006 0.000 2.720 126 T HA -0.232 4.119 4.350 0.001 0.000 0.268 126 T C 1.957 176.655 174.700 -0.004 0.000 1.037 126 T CA 1.757 63.857 62.100 -0.000 0.000 1.144 126 T CB -0.260 68.606 68.868 -0.002 0.000 0.864 126 T HN 0.256 nan 8.240 nan 0.000 0.444 127 S N -0.500 115.193 115.700 -0.012 0.000 2.603 127 S HA 0.195 4.665 4.470 0.001 0.000 0.229 127 S C 1.881 176.474 174.600 -0.012 0.000 0.972 127 S CA 1.041 59.233 58.200 -0.014 0.000 0.935 127 S CB -0.810 62.377 63.200 -0.021 0.000 0.769 127 S HN 0.791 nan 8.310 nan 0.000 0.536 128 G N -0.201 108.594 108.800 -0.008 0.000 2.320 128 G HA2 -0.220 3.740 3.960 0.001 0.000 0.242 128 G HA3 -0.220 3.740 3.960 0.001 0.000 0.242 128 G C 0.521 175.415 174.900 -0.010 0.000 1.033 128 G CA 0.165 45.264 45.100 -0.001 0.000 0.620 128 G HN 0.978 nan 8.290 nan 0.000 0.517 129 G N -0.436 108.346 108.800 -0.030 0.000 2.580 129 G HA2 0.704 4.664 3.960 0.001 0.000 0.278 129 G HA3 0.704 4.664 3.960 0.001 0.000 0.278 129 G C 0.030 174.877 174.900 -0.087 0.000 1.212 129 G CA 0.369 45.440 45.100 -0.048 0.000 0.939 129 G HN 1.749 nan 8.290 nan 0.000 0.513 130 A N 0.125 122.870 122.820 -0.126 0.000 2.768 130 A HA 0.604 4.925 4.320 0.001 0.000 0.298 130 A C -0.201 177.221 177.584 -0.270 0.000 1.159 130 A CA -0.407 51.486 52.037 -0.241 0.000 0.783 130 A CB 0.692 19.536 19.000 -0.259 0.000 1.333 130 A HN 0.622 nan 8.150 nan 0.000 0.412 131 S N 0.741 116.294 115.700 -0.245 0.000 2.475 131 S HA 0.537 5.007 4.470 0.001 0.000 0.281 131 S C -0.011 174.444 174.600 -0.242 0.000 1.198 131 S CA -0.375 57.691 58.200 -0.223 0.000 1.063 131 S CB 1.296 64.400 63.200 -0.158 0.000 0.972 131 S HN 0.600 nan 8.310 nan 0.000 0.486 132 V N 4.690 124.452 119.914 -0.254 0.000 2.357 132 V HA 0.408 4.529 4.120 0.001 0.000 0.284 132 V C -0.298 175.790 176.094 -0.010 0.000 1.018 132 V CA -0.621 61.598 62.300 -0.135 0.000 0.841 132 V CB 1.458 33.142 31.823 -0.232 0.000 0.991 132 V HN 0.658 nan 8.190 nan 0.000 0.437 133 V N 4.043 124.003 119.914 0.076 0.000 2.459 133 V HA 0.453 4.573 4.120 0.001 0.000 0.295 133 V C -0.184 175.914 176.094 0.007 0.000 1.029 133 V CA -0.485 61.797 62.300 -0.030 0.000 0.874 133 V CB 1.755 33.373 31.823 -0.342 0.000 0.985 133 V HN 0.968 nan 8.190 nan 0.000 0.438 134 c N 6.634 125.194 118.600 -0.067 0.000 2.346 134 c HA 0.703 5.273 4.570 0.001 0.000 0.326 134 c C -0.745 173.214 174.090 -0.217 0.000 1.224 134 c CA -0.715 55.538 56.329 -0.127 0.000 1.408 134 c CB -0.468 41.918 42.510 -0.207 0.000 2.089 134 c HN 0.676 nan 8.230 nan 0.000 0.456 135 F N 6.502 126.536 119.950 0.141 0.000 2.410 135 F HA 0.539 5.067 4.527 0.000 0.000 0.349 135 F C 0.292 176.122 175.800 0.050 0.000 1.117 135 F CA -0.978 57.076 58.000 0.091 0.000 1.104 135 F CB 0.998 40.078 39.000 0.134 0.000 1.122 135 F HN 0.218 nan 8.300 nan 0.000 0.483 136 L N 4.662 126.014 121.223 0.216 0.000 2.335 136 L HA 0.337 4.677 4.340 0.001 0.000 0.268 136 L C -0.322 176.723 176.870 0.293 0.000 1.037 136 L CA -0.074 54.841 54.840 0.124 0.000 0.895 136 L CB 0.154 42.196 42.059 -0.028 0.000 1.266 136 L HN 0.660 nan 8.230 nan 0.000 0.439 137 N N 3.975 122.823 118.700 0.246 0.000 2.443 137 N HA 0.247 4.988 4.740 0.001 0.000 0.295 137 N C -0.186 175.462 175.510 0.230 0.000 1.076 137 N CA -0.656 52.529 53.050 0.225 0.000 0.919 137 N CB 1.112 39.674 38.487 0.125 0.000 1.176 137 N HN 0.429 nan 8.380 nan 0.000 0.487 138 N N 1.558 120.353 118.700 0.158 0.000 2.642 138 N HA -0.193 4.547 4.740 0.001 0.000 0.269 138 N C -1.134 174.488 175.510 0.186 0.000 1.073 138 N CA 0.930 54.038 53.050 0.096 0.000 0.748 138 N CB -1.112 37.412 38.487 0.062 0.000 0.894 138 N HN 0.415 nan 8.380 nan 0.000 0.548 139 F N -0.801 119.211 119.950 0.104 0.000 2.631 139 F HA 0.863 5.390 4.527 0.001 0.000 0.350 139 F C -0.428 175.567 175.800 0.324 0.000 1.080 139 F CA -1.303 56.759 58.000 0.103 0.000 1.026 139 F CB 1.132 40.041 39.000 -0.151 0.000 1.347 139 F HN 0.050 nan 8.300 nan 0.000 0.501 140 Y N 0.142 120.743 120.300 0.501 0.000 2.522 140 Y HA 0.466 5.016 4.550 0.001 0.000 0.326 140 Y C -3.162 173.062 175.900 0.539 0.000 1.198 140 Y CA -2.332 56.041 58.100 0.455 0.000 1.112 140 Y CB 1.828 40.431 38.460 0.239 0.000 1.342 140 Y HN 0.416 nan 8.280 nan 0.000 0.460 141 P HA 0.116 nan 4.420 nan 0.000 0.272 141 P C -0.114 177.188 177.300 0.003 0.000 1.254 141 P CA 0.102 62.810 63.100 -0.654 0.000 0.795 141 P CB 0.641 32.096 31.700 -0.408 0.000 1.022 142 K N -0.496 119.760 120.400 -0.240 0.000 2.442 142 K HA -0.089 4.231 4.320 0.001 0.000 0.198 142 K C -0.532 176.164 176.600 0.159 0.000 1.044 142 K CA 1.212 57.324 56.287 -0.292 0.000 0.948 142 K CB -0.735 31.112 32.500 -1.089 0.000 0.762 142 K HN 0.334 nan 8.250 nan 0.000 0.472 143 D N 1.550 122.022 120.400 0.121 0.000 2.336 143 D HA 0.282 4.922 4.640 0.001 0.000 0.249 143 D C -0.813 175.641 176.300 0.256 0.000 1.213 143 D CA 0.112 54.194 54.000 0.137 0.000 0.870 143 D CB 0.837 41.634 40.800 -0.006 0.000 1.076 143 D HN 0.196 nan 8.370 nan 0.000 0.483 144 I N 1.916 122.657 120.570 0.284 0.000 2.865 144 I HA 0.342 4.513 4.170 0.001 0.000 0.302 144 I C -1.429 174.766 176.117 0.130 0.000 1.140 144 I CA -0.854 60.536 61.300 0.150 0.000 1.021 144 I CB 1.929 39.819 38.000 -0.184 0.000 1.233 144 I HN 0.189 nan 8.210 nan 0.000 0.427 145 N N 5.900 124.630 118.700 0.051 0.000 2.483 145 N HA 0.372 5.113 4.740 0.001 0.000 0.267 145 N C -1.752 173.756 175.510 -0.005 0.000 0.998 145 N CA -0.283 52.798 53.050 0.053 0.000 0.918 145 N CB 2.034 40.544 38.487 0.037 0.000 1.215 145 N HN 0.267 nan 8.380 nan 0.000 0.500 146 V N 3.299 123.211 119.914 -0.003 0.000 2.427 146 V HA 0.384 4.504 4.120 0.001 0.000 0.286 146 V C 0.070 176.137 176.094 -0.044 0.000 1.034 146 V CA -0.546 61.706 62.300 -0.080 0.000 0.893 146 V CB 1.548 33.292 31.823 -0.133 0.000 0.982 146 V HN 0.532 nan 8.190 nan 0.000 0.452 147 K N 3.950 124.291 120.400 -0.098 0.000 2.471 147 K HA 0.419 4.739 4.320 0.001 0.000 0.252 147 K C -1.619 174.945 176.600 -0.061 0.000 0.938 147 K CA -0.557 55.718 56.287 -0.020 0.000 0.796 147 K CB 1.344 33.843 32.500 -0.002 0.000 1.161 147 K HN 0.593 nan 8.250 nan 0.000 0.425 148 W N 3.343 124.639 121.300 -0.007 0.000 2.376 148 W HA 0.377 5.037 4.660 0.001 0.000 0.322 148 W C -0.161 176.346 176.519 -0.020 0.000 1.160 148 W CA -0.329 57.014 57.345 -0.003 0.000 1.218 148 W CB 1.286 30.752 29.460 0.009 0.000 1.205 148 W HN 0.241 nan 8.180 nan 0.000 0.559 149 K N 4.171 124.724 120.400 0.256 0.000 2.668 149 K HA 0.319 4.639 4.320 0.001 0.000 0.246 149 K C -1.414 175.195 176.600 0.016 0.000 0.976 149 K CA -0.909 55.434 56.287 0.093 0.000 0.902 149 K CB 1.500 34.014 32.500 0.024 0.000 1.172 149 K HN 0.184 nan 8.250 nan 0.000 0.452 150 I N 3.303 123.820 120.570 -0.088 0.000 2.325 150 I HA 0.058 4.229 4.170 0.001 0.000 0.291 150 I C 0.089 176.068 176.117 -0.229 0.000 1.019 150 I CA -0.008 61.106 61.300 -0.310 0.000 1.302 150 I CB 0.813 38.497 38.000 -0.527 0.000 1.401 150 I HN 0.574 nan 8.210 nan 0.000 0.485 151 D N 5.925 126.188 120.400 -0.227 0.000 2.686 151 D HA -0.224 4.416 4.640 0.001 0.000 0.235 151 D C 1.300 177.555 176.300 -0.076 0.000 1.160 151 D CA 1.371 55.295 54.000 -0.127 0.000 0.645 151 D CB -0.905 39.854 40.800 -0.068 0.000 1.039 151 D HN 1.115 nan 8.370 nan 0.000 0.423 152 G N -1.284 107.474 108.800 -0.070 0.000 2.347 152 G HA2 -0.344 3.617 3.960 0.001 0.000 0.247 152 G HA3 -0.344 3.617 3.960 0.001 0.000 0.247 152 G C 0.527 175.408 174.900 -0.032 0.000 1.037 152 G CA 0.550 45.624 45.100 -0.042 0.000 0.622 152 G HN 0.579 nan 8.290 nan 0.000 0.521 153 S N 1.016 116.692 115.700 -0.039 0.000 2.525 153 S HA 0.496 4.967 4.470 0.001 0.000 0.278 153 S C 0.267 174.856 174.600 -0.018 0.000 1.234 153 S CA -0.277 57.908 58.200 -0.026 0.000 1.058 153 S CB 1.803 64.988 63.200 -0.025 0.000 0.983 153 S HN 0.565 nan 8.310 nan 0.000 0.495 154 E N 2.031 122.234 120.200 0.004 0.000 2.408 154 E HA 0.193 4.544 4.350 0.001 0.000 0.259 154 E C -0.132 176.485 176.600 0.028 0.000 1.110 154 E CA -0.119 56.301 56.400 0.032 0.000 0.929 154 E CB 0.555 30.275 29.700 0.034 0.000 0.971 154 E HN 0.480 nan 8.360 nan 0.000 0.438 155 R N 2.493 123.032 120.500 0.064 0.000 2.518 155 R HA 0.025 4.365 4.340 0.001 0.000 0.287 155 R C -0.151 176.182 176.300 0.055 0.000 1.135 155 R CA -0.356 55.763 56.100 0.032 0.000 0.967 155 R CB 1.051 31.344 30.300 -0.012 0.000 1.212 155 R HN 0.606 nan 8.270 nan 0.000 0.422 156 Q N 2.533 122.354 119.800 0.034 0.000 2.317 156 Q HA 0.068 4.408 4.340 0.001 0.000 0.220 156 Q C -0.628 175.376 176.000 0.007 0.000 0.873 156 Q CA 0.237 56.065 55.803 0.042 0.000 0.936 156 Q CB 0.513 29.279 28.738 0.047 0.000 1.105 156 Q HN 0.459 nan 8.270 nan 0.000 0.520 157 N N 0.032 118.723 118.700 -0.015 0.000 2.430 157 N HA 0.266 5.006 4.740 0.001 0.000 0.265 157 N C 0.396 175.867 175.510 -0.065 0.000 1.100 157 N CA 1.501 54.535 53.050 -0.027 0.000 0.961 157 N CB 0.623 39.099 38.487 -0.018 0.000 1.075 157 N HN 0.327 nan 8.380 nan 0.000 0.478 158 G N 1.657 110.420 108.800 -0.062 0.000 2.176 158 G HA2 -0.221 3.739 3.960 0.001 0.000 0.232 158 G HA3 -0.221 3.739 3.960 0.001 0.000 0.232 158 G C -0.331 174.494 174.900 -0.126 0.000 0.986 158 G CA 0.169 45.212 45.100 -0.096 0.000 0.643 158 G HN 0.550 nan 8.290 nan 0.000 0.522 159 V N 2.677 122.533 119.914 -0.097 0.000 2.408 159 V HA 0.611 4.731 4.120 0.001 0.000 0.267 159 V C 0.676 176.772 176.094 0.004 0.000 1.047 159 V CA 0.043 62.303 62.300 -0.067 0.000 0.937 159 V CB 0.920 32.746 31.823 0.005 0.000 0.999 159 V HN 0.734 nan 8.190 nan 0.000 0.472 160 L N 3.065 124.291 121.223 0.004 0.000 2.385 160 L HA 0.817 5.158 4.340 0.001 0.000 0.273 160 L C -0.675 176.212 176.870 0.028 0.000 0.990 160 L CA -0.675 54.183 54.840 0.030 0.000 0.821 160 L CB 2.041 44.111 42.059 0.018 0.000 1.279 160 L HN 0.332 nan 8.230 nan 0.000 0.412 161 N N 1.457 120.173 118.700 0.026 0.000 2.432 161 N HA 0.702 5.442 4.740 0.001 0.000 0.292 161 N C -1.112 174.344 175.510 -0.091 0.000 1.193 161 N CA -0.587 52.396 53.050 -0.112 0.000 0.878 161 N CB 2.147 40.472 38.487 -0.270 0.000 1.252 161 N HN 0.745 nan 8.380 nan 0.000 0.520 162 S N -0.565 114.979 115.700 -0.259 0.000 2.550 162 S HA 0.650 5.120 4.470 0.001 0.000 0.270 162 S C -1.937 172.602 174.600 -0.102 0.000 1.145 162 S CA -0.716 57.489 58.200 0.007 0.000 0.852 162 S CB 0.750 63.999 63.200 0.080 0.000 1.119 162 S HN 0.427 nan 8.310 nan 0.000 0.465 163 W N 2.124 123.484 121.300 0.100 0.000 2.864 163 W HA 0.433 5.093 4.660 0.001 0.000 0.343 163 W C 0.306 176.883 176.519 0.096 0.000 1.109 163 W CA -0.769 56.640 57.345 0.107 0.000 1.192 163 W CB 1.832 31.338 29.460 0.077 0.000 1.426 163 W HN 0.835 nan 8.180 nan 0.000 0.529 164 T N -1.633 113.121 114.554 0.333 0.000 2.910 164 T HA 0.419 4.769 4.350 0.001 0.000 0.279 164 T C -0.176 174.701 174.700 0.295 0.000 0.989 164 T CA -0.366 61.873 62.100 0.230 0.000 0.968 164 T CB 1.764 70.716 68.868 0.140 0.000 1.135 164 T HN 0.228 nan 8.240 nan 0.000 0.562 165 D N -0.310 120.220 120.400 0.216 0.000 2.430 165 D HA 0.339 4.980 4.640 0.001 0.000 0.285 165 D C 0.005 176.396 176.300 0.151 0.000 1.210 165 D CA -0.621 53.535 54.000 0.260 0.000 1.080 165 D CB 0.165 41.052 40.800 0.146 0.000 1.134 165 D HN 0.738 nan 8.370 nan 0.000 0.562 166 Q N 0.456 120.236 119.800 -0.032 0.000 2.364 166 Q HA 0.090 4.430 4.340 0.001 0.000 0.267 166 Q C -1.073 174.801 176.000 -0.211 0.000 0.999 166 Q CA -0.166 55.377 55.803 -0.432 0.000 0.886 166 Q CB 0.726 29.312 28.738 -0.253 0.000 1.243 166 Q HN 0.278 nan 8.270 nan 0.000 0.415 167 D N 1.754 122.011 120.400 -0.238 0.000 2.411 167 D HA 0.069 4.710 4.640 0.001 0.000 0.225 167 D C 0.467 176.709 176.300 -0.096 0.000 1.156 167 D CA 0.201 54.128 54.000 -0.121 0.000 0.874 167 D CB 0.538 41.274 40.800 -0.106 0.000 1.034 167 D HN 0.653 nan 8.370 nan 0.000 0.502 168 S N 3.912 119.577 115.700 -0.059 0.000 2.448 168 S HA -0.375 4.096 4.470 0.001 0.000 0.250 168 S C 1.420 175.997 174.600 -0.038 0.000 1.088 168 S CA 1.302 59.481 58.200 -0.035 0.000 1.058 168 S CB -0.373 62.820 63.200 -0.012 0.000 0.873 168 S HN 0.597 nan 8.310 nan 0.000 0.473 169 K N 1.766 122.140 120.400 -0.043 0.000 2.027 169 K HA -0.014 4.306 4.320 0.001 0.000 0.215 169 K C 1.703 178.271 176.600 -0.053 0.000 1.027 169 K CA 1.115 57.379 56.287 -0.039 0.000 0.967 169 K CB -0.635 31.845 32.500 -0.033 0.000 0.867 169 K HN 0.519 nan 8.250 nan 0.000 0.449 170 D N 0.576 120.942 120.400 -0.058 0.000 2.371 170 D HA -0.029 4.611 4.640 0.001 0.000 0.234 170 D C -0.191 176.051 176.300 -0.096 0.000 1.049 170 D CA 0.284 54.245 54.000 -0.065 0.000 0.907 170 D CB -0.081 40.691 40.800 -0.047 0.000 0.891 170 D HN 0.132 nan 8.370 nan 0.000 0.531 171 S N -1.262 114.367 115.700 -0.118 0.000 3.521 171 S HA -0.196 4.274 4.470 0.001 0.000 0.328 171 S C 0.551 175.025 174.600 -0.211 0.000 1.165 171 S CA 1.057 59.157 58.200 -0.165 0.000 0.941 171 S CB -2.507 60.606 63.200 -0.144 0.000 0.951 171 S HN 0.849 nan 8.310 nan 0.000 0.539 172 T N -1.595 112.836 114.554 -0.205 0.000 2.923 172 T HA 0.765 5.115 4.350 0.001 0.000 0.281 172 T C -0.393 174.058 174.700 -0.415 0.000 0.995 172 T CA -0.659 61.330 62.100 -0.185 0.000 0.985 172 T CB 0.996 69.830 68.868 -0.056 0.000 1.114 172 T HN 0.127 nan 8.240 nan 0.000 0.548 173 Y N -0.684 119.451 120.300 -0.274 0.000 2.509 173 Y HA 0.685 5.236 4.550 0.001 0.000 0.341 173 Y C 0.495 176.027 175.900 -0.612 0.000 1.038 173 Y CA -0.759 57.084 58.100 -0.428 0.000 1.089 173 Y CB 2.632 40.758 38.460 -0.557 0.000 1.241 173 Y HN 0.810 nan 8.280 nan 0.000 0.468 174 S N 2.427 118.077 115.700 -0.084 0.000 2.667 174 S HA 0.767 5.237 4.470 0.001 0.000 0.292 174 S C -1.397 173.322 174.600 0.198 0.000 1.126 174 S CA -0.918 57.330 58.200 0.081 0.000 0.881 174 S CB 2.189 65.434 63.200 0.075 0.000 1.132 174 S HN 0.647 nan 8.310 nan 0.000 0.492 175 M N 1.810 121.552 119.600 0.236 0.000 2.465 175 M HA 0.521 5.001 4.480 0.001 0.000 0.284 175 M C -1.672 174.668 176.300 0.066 0.000 1.212 175 M CA -0.291 55.017 55.300 0.013 0.000 0.910 175 M CB 2.036 34.537 32.600 -0.166 0.000 1.725 175 M HN 0.679 nan 8.290 nan 0.000 0.477 176 S N 2.003 117.693 115.700 -0.018 0.000 2.532 176 S HA 0.804 5.275 4.470 0.001 0.000 0.301 176 S C -1.371 173.183 174.600 -0.075 0.000 1.083 176 S CA -0.381 57.862 58.200 0.072 0.000 1.025 176 S CB 1.960 65.267 63.200 0.178 0.000 1.056 176 S HN 0.742 nan 8.310 nan 0.000 0.494 177 S N 2.368 118.051 115.700 -0.029 0.000 2.619 177 S HA 0.678 5.148 4.470 0.001 0.000 0.280 177 S C -1.344 173.362 174.600 0.177 0.000 1.150 177 S CA -0.481 57.772 58.200 0.088 0.000 0.978 177 S CB 1.236 64.530 63.200 0.156 0.000 1.041 177 S HN 0.823 nan 8.310 nan 0.000 0.485 178 T N 4.666 119.280 114.554 0.100 0.000 2.812 178 T HA 0.523 4.873 4.350 0.001 0.000 0.282 178 T C -1.061 173.535 174.700 -0.173 0.000 0.990 178 T CA -0.519 61.571 62.100 -0.017 0.000 0.960 178 T CB 1.280 70.115 68.868 -0.055 0.000 0.948 178 T HN 0.526 nan 8.240 nan 0.000 0.438 179 L N 3.734 124.706 121.223 -0.418 0.000 2.298 179 L HA 0.597 4.937 4.340 0.001 0.000 0.284 179 L C -0.307 176.343 176.870 -0.368 0.000 1.013 179 L CA 0.020 54.500 54.840 -0.599 0.000 0.824 179 L CB 0.899 42.237 42.059 -1.201 0.000 1.221 179 L HN 0.695 nan 8.230 nan 0.000 0.418 180 T N 6.023 120.433 114.554 -0.240 0.000 2.829 180 T HA 0.765 5.115 4.350 0.001 0.000 0.282 180 T C -0.202 174.420 174.700 -0.129 0.000 0.990 180 T CA -0.482 61.517 62.100 -0.167 0.000 1.028 180 T CB 1.160 69.960 68.868 -0.114 0.000 0.951 180 T HN 0.515 nan 8.240 nan 0.000 0.460 181 L N 1.314 122.476 121.223 -0.102 0.000 2.491 181 L HA 0.657 4.997 4.340 0.001 0.000 0.254 181 L C 0.405 177.269 176.870 -0.010 0.000 1.048 181 L CA -1.409 53.411 54.840 -0.033 0.000 0.855 181 L CB 2.275 44.348 42.059 0.023 0.000 1.466 181 L HN 0.726 nan 8.230 nan 0.000 0.409 182 T N -3.289 111.285 114.554 0.033 0.000 2.913 182 T HA 0.200 4.551 4.350 0.001 0.000 0.287 182 T C 0.751 175.500 174.700 0.081 0.000 1.008 182 T CA -0.632 61.490 62.100 0.038 0.000 1.067 182 T CB 1.696 70.587 68.868 0.040 0.000 0.996 182 T HN 0.726 nan 8.240 nan 0.000 0.513 183 K N 0.690 121.132 120.400 0.069 0.000 2.160 183 K HA -0.197 4.124 4.320 0.001 0.000 0.206 183 K C 1.132 177.822 176.600 0.150 0.000 1.047 183 K CA 1.836 58.193 56.287 0.117 0.000 0.930 183 K CB -0.225 32.321 32.500 0.078 0.000 0.720 183 K HN 0.642 nan 8.250 nan 0.000 0.450 184 D N 0.166 120.626 120.400 0.100 0.000 2.269 184 D HA -0.122 4.519 4.640 0.001 0.000 0.208 184 D C 1.715 178.074 176.300 0.099 0.000 0.963 184 D CA 0.915 54.964 54.000 0.082 0.000 0.864 184 D CB 0.231 41.061 40.800 0.049 0.000 0.936 184 D HN 0.349 nan 8.370 nan 0.000 0.505 185 E N -0.489 119.797 120.200 0.142 0.000 2.190 185 E HA -0.124 4.227 4.350 0.001 0.000 0.191 185 E C 1.862 178.659 176.600 0.328 0.000 0.978 185 E CA 0.319 56.836 56.400 0.194 0.000 0.839 185 E CB -0.231 29.568 29.700 0.165 0.000 0.787 185 E HN 0.204 nan 8.360 nan 0.000 0.473 186 Y N 1.787 122.195 120.300 0.181 0.000 2.114 186 Y HA -0.078 4.472 4.550 0.000 0.000 0.284 186 Y C 1.571 177.642 175.900 0.286 0.000 1.143 186 Y CA 2.195 60.446 58.100 0.252 0.000 1.135 186 Y CB -0.223 38.289 38.460 0.087 0.000 0.980 186 Y HN 0.075 nan 8.280 nan 0.000 0.499 187 E N -0.030 120.211 120.200 0.068 0.000 2.401 187 E HA -0.207 4.143 4.350 0.001 0.000 0.199 187 E C 1.846 178.403 176.600 -0.071 0.000 1.023 187 E CA 0.576 56.944 56.400 -0.054 0.000 0.859 187 E CB -0.197 29.520 29.700 0.029 0.000 0.780 187 E HN 0.386 nan 8.360 nan 0.000 0.523 188 R N 0.394 120.862 120.500 -0.053 0.000 2.319 188 R HA 0.023 4.363 4.340 0.001 0.000 0.204 188 R C -0.359 175.592 176.300 -0.582 0.000 0.954 188 R CA 0.311 56.255 56.100 -0.259 0.000 1.066 188 R CB 0.130 30.271 30.300 -0.264 0.000 0.991 188 R HN 0.168 nan 8.270 nan 0.000 0.486 189 H N -3.221 115.773 119.070 -0.127 0.000 2.942 189 H HA 0.317 4.873 4.556 0.001 0.000 0.316 189 H C -0.247 174.922 175.328 -0.265 0.000 1.323 189 H CA -0.925 54.987 56.048 -0.227 0.000 1.144 189 H CB 1.119 30.662 29.762 -0.366 0.000 1.866 189 H HN -0.193 nan 8.280 nan 0.000 0.545 190 N N -0.706 117.879 118.700 -0.191 0.000 3.326 190 N HA 0.028 4.768 4.740 0.001 0.000 0.234 190 N C 0.089 175.428 175.510 -0.285 0.000 1.050 190 N CA 0.386 53.331 53.050 -0.175 0.000 1.141 190 N CB 0.259 38.682 38.487 -0.107 0.000 1.551 190 N HN 0.371 nan 8.380 nan 0.000 0.630 191 S N 0.072 115.592 115.700 -0.300 0.000 2.549 191 S HA 0.192 4.662 4.470 0.001 0.000 0.283 191 S C -1.241 173.050 174.600 -0.515 0.000 1.320 191 S CA 0.003 58.027 58.200 -0.295 0.000 1.058 191 S CB -0.284 62.806 63.200 -0.183 0.000 0.882 191 S HN 0.216 nan 8.310 nan 0.000 0.498 192 Y N 2.479 122.578 120.300 -0.335 0.000 2.327 192 Y HA 0.334 4.884 4.550 0.000 0.000 0.325 192 Y C 0.339 176.208 175.900 -0.052 0.000 0.999 192 Y CA -0.605 57.371 58.100 -0.208 0.000 1.195 192 Y CB 2.091 40.304 38.460 -0.413 0.000 1.132 192 Y HN 0.547 nan 8.280 nan 0.000 0.455 193 T N 2.850 117.518 114.554 0.191 0.000 2.829 193 T HA 0.345 4.695 4.350 0.001 0.000 0.280 193 T C -1.130 173.491 174.700 -0.131 0.000 0.999 193 T CA -0.473 61.655 62.100 0.046 0.000 0.983 193 T CB 1.099 69.957 68.868 -0.016 0.000 0.968 193 T HN 0.693 nan 8.240 nan 0.000 0.446 194 c N 3.949 122.317 118.600 -0.385 0.000 2.298 194 c HA 0.658 5.228 4.570 0.001 0.000 0.323 194 c C -0.112 173.744 174.090 -0.390 0.000 1.284 194 c CA -0.484 55.386 56.329 -0.765 0.000 1.577 194 c CB -0.480 41.528 42.510 -0.837 0.000 2.249 194 c HN 1.018 nan 8.230 nan 0.000 0.497 195 E N 4.529 124.526 120.200 -0.337 0.000 2.235 195 E HA 0.604 4.954 4.350 0.001 0.000 0.252 195 E C -0.603 175.893 176.600 -0.173 0.000 0.886 195 E CA -0.256 56.028 56.400 -0.193 0.000 0.767 195 E CB 1.382 31.008 29.700 -0.124 0.000 1.205 195 E HN 0.916 nan 8.360 nan 0.000 0.421 196 A N 3.231 125.955 122.820 -0.160 0.000 2.316 196 A HA 0.556 4.877 4.320 0.001 0.000 0.284 196 A C -0.282 177.252 177.584 -0.083 0.000 1.115 196 A CA -0.359 51.591 52.037 -0.144 0.000 0.812 196 A CB 1.214 20.100 19.000 -0.190 0.000 1.064 196 A HN 0.545 nan 8.150 nan 0.000 0.489 197 T N 2.857 117.379 114.554 -0.053 0.000 2.934 197 T HA 0.407 4.758 4.350 0.001 0.000 0.328 197 T C -0.697 174.026 174.700 0.039 0.000 1.068 197 T CA -0.151 61.943 62.100 -0.009 0.000 1.018 197 T CB -0.048 68.814 68.868 -0.010 0.000 1.009 197 T HN 0.728 nan 8.240 nan 0.000 0.471 198 H N 1.818 120.840 119.070 -0.079 0.000 2.797 198 H HA 0.376 4.932 4.556 0.001 0.000 0.372 198 H C 0.943 176.260 175.328 -0.018 0.000 1.168 198 H CA -0.765 55.241 56.048 -0.069 0.000 1.163 198 H CB 2.057 31.747 29.762 -0.119 0.000 1.778 198 H HN 0.487 nan 8.280 nan 0.000 0.551 199 K N 0.874 120.954 120.400 -0.533 0.000 2.113 199 K HA -0.138 4.183 4.320 0.001 0.000 0.208 199 K C 1.268 177.798 176.600 -0.115 0.000 1.047 199 K CA 2.125 58.227 56.287 -0.308 0.000 0.928 199 K CB -0.195 32.089 32.500 -0.360 0.000 0.716 199 K HN 0.661 nan 8.250 nan 0.000 0.446 200 T N -1.792 112.764 114.554 0.003 0.000 3.163 200 T HA 0.028 4.379 4.350 0.001 0.000 0.260 200 T C 0.598 175.365 174.700 0.111 0.000 1.156 200 T CA 0.193 62.387 62.100 0.157 0.000 1.072 200 T CB 0.027 69.090 68.868 0.325 0.000 0.937 200 T HN 0.114 nan 8.240 nan 0.000 0.528 201 S N -1.399 114.345 115.700 0.074 0.000 2.570 201 S HA 0.512 4.983 4.470 0.001 0.000 0.270 201 S C 0.588 175.201 174.600 0.022 0.000 1.149 201 S CA -0.097 58.132 58.200 0.048 0.000 0.837 201 S CB 1.604 64.833 63.200 0.049 0.000 1.124 201 S HN 0.131 nan 8.310 nan 0.000 0.465 202 T N 1.116 115.679 114.554 0.015 0.000 3.021 202 T HA 0.277 4.628 4.350 0.001 0.000 0.245 202 T C 0.638 175.339 174.700 0.002 0.000 1.028 202 T CA 1.098 63.201 62.100 0.006 0.000 1.139 202 T CB -0.486 68.385 68.868 0.005 0.000 0.884 202 T HN 0.824 nan 8.240 nan 0.000 0.457 203 S N 3.189 118.890 115.700 0.002 0.000 2.541 203 S HA 0.656 5.127 4.470 0.001 0.000 0.283 203 S C -2.694 171.902 174.600 -0.007 0.000 1.196 203 S CA -1.438 56.759 58.200 -0.004 0.000 1.062 203 S CB 1.359 64.556 63.200 -0.004 0.000 1.009 203 S HN 0.310 nan 8.310 nan 0.000 0.502 204 P HA 0.255 nan 4.420 nan 0.000 0.272 204 P C -0.689 176.590 177.300 -0.036 0.000 1.230 204 P CA -0.442 62.642 63.100 -0.027 0.000 0.788 204 P CB 0.469 32.148 31.700 -0.036 0.000 0.949 205 I N 1.389 121.927 120.570 -0.053 0.000 2.304 205 I HA 0.188 4.358 4.170 0.001 0.000 0.291 205 I C 0.450 176.519 176.117 -0.080 0.000 1.018 205 I CA -0.771 60.493 61.300 -0.060 0.000 1.260 205 I CB 1.265 39.222 38.000 -0.071 0.000 1.390 205 I HN 0.027 nan 8.210 nan 0.000 0.475 206 V N 7.150 127.025 119.914 -0.064 0.000 2.834 206 V HA 0.597 4.718 4.120 0.001 0.000 0.313 206 V C 0.118 176.173 176.094 -0.065 0.000 1.060 206 V CA -0.642 61.614 62.300 -0.072 0.000 0.989 206 V CB 2.005 33.798 31.823 -0.050 0.000 1.041 206 V HN 0.585 nan 8.190 nan 0.000 0.459 207 K N 1.820 122.179 120.400 -0.069 0.000 2.578 207 K HA 0.453 4.773 4.320 0.001 0.000 0.263 207 K C -0.993 175.598 176.600 -0.015 0.000 0.973 207 K CA -0.074 56.188 56.287 -0.042 0.000 0.909 207 K CB 1.992 34.453 32.500 -0.065 0.000 1.326 207 K HN 1.048 nan 8.250 nan 0.000 0.440 208 S N 1.612 117.346 115.700 0.058 0.000 2.843 208 S HA 0.894 5.364 4.470 0.001 0.000 0.301 208 S C -0.995 173.776 174.600 0.284 0.000 1.206 208 S CA -0.726 57.558 58.200 0.140 0.000 0.875 208 S CB 1.890 65.115 63.200 0.041 0.000 1.248 208 S HN 0.628 nan 8.310 nan 0.000 0.555 209 F N -0.810 119.212 119.950 0.120 0.000 2.926 209 F HA 0.797 5.324 4.527 0.000 0.000 0.321 209 F C -2.225 173.681 175.800 0.176 0.000 1.168 209 F CA -0.914 57.156 58.000 0.116 0.000 0.890 209 F CB 0.628 39.691 39.000 0.104 0.000 1.357 209 F HN 0.966 nan 8.300 nan 0.000 0.468 210 N N -1.092 117.746 118.700 0.231 0.000 2.308 210 N HA 0.421 5.161 4.740 0.001 0.000 0.283 210 N C -1.984 173.713 175.510 0.311 0.000 1.105 210 N CA -1.393 51.713 53.050 0.093 0.000 0.840 210 N CB 1.989 40.488 38.487 0.020 0.000 1.633 210 N HN 0.790 nan 8.380 nan 0.000 0.476 211 R N 1.179 121.829 120.500 0.250 0.000 3.152 211 R HA 0.600 4.941 4.340 0.001 0.000 0.209 211 R C -0.525 175.847 176.300 0.119 0.000 1.649 211 R CA -0.270 55.967 56.100 0.228 0.000 1.185 211 R CB -0.777 29.567 30.300 0.073 0.000 1.258 211 R HN 0.637 nan 8.270 nan 0.000 0.656 212 A N 0.000 122.902 122.820 0.136 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.087 52.037 0.084 0.000 0.836 212 A CB 0.000 19.031 19.000 0.052 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486