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 2a3n_1_A DATA FIRST_RESID 9 DATA SEQUENCE LGFNQDEYLT SAREIIAARQ KAEQVADEIY QAGFSSLFFA SVGGSLAPXX DATA SEQUENCE AINEFAKELT TLPVYVEQAA ELIHKGNKRL NKDSVVITLS KSGDTKESVA DATA SEQUENCE IAEWCKAQGI RVVAITKNAD SPLAQAATWH IPXRHKNGVE YEYXLLYWLF DATA SEQUENCE FRVLSRNNEF ASYDRFASQL EILPANLLKA KQKFDPQADA IASRYHNSDY DATA SEQUENCE XXWVGGAEXW GEVYLFSXCI LEEXQWKRTR PVSSAEFFHG ALELLEKDVP DATA SEQUENCE LILVKGEGKC RALDERVERF ASKITDNLVV IDPKAYALDG IDDEFRWIXA DATA SEQUENCE PCVVSTLLVD RLAAHFEKYT GHSLDIRRYY RQFDY 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.849 176.870 -0.034 0.000 1.165 9 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 9 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 10 G N 2.803 111.604 108.800 0.002 0.000 2.160 10 G HA2 -0.289 3.935 3.960 0.439 0.000 0.251 10 G HA3 -0.289 3.935 3.960 0.439 0.000 0.251 10 G C -0.495 174.498 174.900 0.156 0.000 1.008 10 G CA 0.776 45.898 45.100 0.037 0.000 0.724 10 G HN 1.074 nan 8.290 nan 0.000 0.514 11 F N 0.464 120.404 119.950 -0.016 0.000 2.578 11 F HA 0.681 5.471 4.527 0.439 0.000 0.311 11 F C -0.811 175.001 175.800 0.019 0.000 1.094 11 F CA -1.817 56.185 58.000 0.004 0.000 0.923 11 F CB 1.943 40.937 39.000 -0.010 0.000 1.230 11 F HN 0.000 nan 8.300 nan 0.000 0.450 12 N N 5.230 123.509 118.700 -0.701 0.000 2.491 12 N HA 0.111 5.115 4.740 0.439 0.000 0.274 12 N C 0.200 175.259 175.510 -0.751 0.000 1.023 12 N CA -0.143 52.611 53.050 -0.495 0.000 0.902 12 N CB 1.893 40.237 38.487 -0.238 0.000 1.267 12 N HN 1.012 nan 8.380 nan 0.000 0.503 13 Q N 2.546 122.072 119.800 -0.457 0.000 2.124 13 Q HA -0.156 4.447 4.340 0.439 0.000 0.202 13 Q C 0.143 176.114 176.000 -0.048 0.000 0.977 13 Q CA 1.651 57.349 55.803 -0.176 0.000 0.850 13 Q CB 0.286 29.099 28.738 0.123 0.000 0.901 13 Q HN 0.565 nan 8.270 nan 0.000 0.429 14 D N 0.395 120.759 120.400 -0.060 0.000 2.117 14 D HA -0.191 4.712 4.640 0.439 0.000 0.197 14 D C 1.605 177.887 176.300 -0.031 0.000 0.987 14 D CA 1.266 55.252 54.000 -0.023 0.000 0.829 14 D CB -0.171 40.614 40.800 -0.026 0.000 0.961 14 D HN 0.420 nan 8.370 nan 0.000 0.460 15 E N -0.773 119.383 120.200 -0.072 0.000 2.085 15 E HA -0.233 4.380 4.350 0.439 0.000 0.194 15 E C 2.027 178.633 176.600 0.010 0.000 0.994 15 E CA 0.797 57.167 56.400 -0.049 0.000 0.801 15 E CB -0.130 29.523 29.700 -0.080 0.000 0.743 15 E HN 0.290 nan 8.360 nan 0.000 0.453 16 Y N 0.727 120.963 120.300 -0.107 0.000 2.181 16 Y HA -0.147 4.666 4.550 0.439 0.000 0.288 16 Y C 1.845 177.817 175.900 0.121 0.000 1.146 16 Y CA 1.535 59.679 58.100 0.073 0.000 1.164 16 Y CB -0.059 38.499 38.460 0.163 0.000 0.982 16 Y HN 0.038 nan 8.280 nan 0.000 0.515 17 L N -1.387 119.887 121.223 0.086 0.000 2.217 17 L HA -0.158 4.445 4.340 0.439 0.000 0.211 17 L C 2.223 179.058 176.870 -0.057 0.000 1.107 17 L CA 1.368 56.217 54.840 0.016 0.000 0.783 17 L CB -0.778 41.336 42.059 0.091 0.000 0.919 17 L HN 0.153 nan 8.230 nan 0.000 0.442 18 T N -0.783 113.736 114.554 -0.058 0.000 2.708 18 T HA -0.160 4.453 4.350 0.439 0.000 0.266 18 T C 2.186 176.798 174.700 -0.147 0.000 1.037 18 T CA 1.700 63.754 62.100 -0.077 0.000 1.146 18 T CB -0.081 68.754 68.868 -0.055 0.000 0.865 18 T HN 0.253 nan 8.240 nan 0.000 0.435 19 S N 1.391 116.962 115.700 -0.216 0.000 2.359 19 S HA -0.115 4.618 4.470 0.439 0.000 0.224 19 S C 2.565 176.788 174.600 -0.628 0.000 1.035 19 S CA 1.108 59.054 58.200 -0.423 0.000 1.018 19 S CB -0.627 62.279 63.200 -0.490 0.000 0.876 19 S HN 0.601 nan 8.310 nan 0.000 0.448 20 A N 1.758 124.284 122.820 -0.490 0.000 1.883 20 A HA -0.143 4.441 4.320 0.439 0.000 0.217 20 A C 2.158 179.668 177.584 -0.122 0.000 1.186 20 A CA 1.530 53.425 52.037 -0.237 0.000 0.624 20 A CB -0.516 18.451 19.000 -0.055 0.000 0.822 20 A HN 0.430 nan 8.150 nan 0.000 0.444 21 R N -0.493 119.945 120.500 -0.104 0.000 2.081 21 R HA -0.104 4.499 4.340 0.439 0.000 0.235 21 R C 2.126 178.387 176.300 -0.065 0.000 1.131 21 R CA 1.386 57.452 56.100 -0.058 0.000 0.960 21 R CB -0.252 30.020 30.300 -0.046 0.000 0.856 21 R HN 0.546 nan 8.270 nan 0.000 0.436 22 E N 0.429 120.568 120.200 -0.101 0.000 2.110 22 E HA -0.162 4.452 4.350 0.439 0.000 0.193 22 E C 2.025 178.592 176.600 -0.056 0.000 0.988 22 E CA 0.907 57.260 56.400 -0.079 0.000 0.804 22 E CB 0.027 29.672 29.700 -0.091 0.000 0.745 22 E HN 0.305 nan 8.360 nan 0.000 0.458 23 I N 0.871 121.392 120.570 -0.082 0.000 2.286 23 I HA -0.168 4.266 4.170 0.439 0.000 0.245 23 I C 2.492 178.706 176.117 0.162 0.000 1.104 23 I CA 0.723 62.049 61.300 0.044 0.000 1.397 23 I CB -0.710 37.288 38.000 -0.004 0.000 1.072 23 I HN 0.059 nan 8.210 nan 0.000 0.417 24 I N 1.247 121.894 120.570 0.129 0.000 2.264 24 I HA -0.266 4.167 4.170 0.439 0.000 0.248 24 I C 2.721 178.770 176.117 -0.113 0.000 1.111 24 I CA 1.277 62.620 61.300 0.073 0.000 1.382 24 I CB -0.386 37.665 38.000 0.085 0.000 1.060 24 I HN 0.113 nan 8.210 nan 0.000 0.418 25 A N 0.586 123.364 122.820 -0.070 0.000 1.978 25 A HA -0.128 4.456 4.320 0.439 0.000 0.220 25 A C 2.375 179.888 177.584 -0.118 0.000 1.170 25 A CA 1.796 53.780 52.037 -0.090 0.000 0.636 25 A CB -0.632 18.335 19.000 -0.056 0.000 0.810 25 A HN 0.445 nan 8.150 nan 0.000 0.448 26 A N -0.759 122.002 122.820 -0.098 0.000 2.238 26 A HA 0.111 4.695 4.320 0.439 0.000 0.208 26 A C 1.974 179.448 177.584 -0.183 0.000 1.177 26 A CA 0.839 52.823 52.037 -0.088 0.000 0.804 26 A CB -0.481 18.518 19.000 -0.003 0.000 0.823 26 A HN 0.576 nan 8.150 nan 0.000 0.482 27 R N 0.130 120.349 120.500 -0.469 0.000 2.096 27 R HA -0.261 4.342 4.340 0.439 0.000 0.240 27 R C 2.217 178.226 176.300 -0.484 0.000 1.139 27 R CA 2.193 57.734 56.100 -0.932 0.000 0.952 27 R CB -0.340 28.968 30.300 -1.654 0.000 0.854 27 R HN 0.673 nan 8.270 nan 0.000 0.436 28 Q N 0.242 119.848 119.800 -0.324 0.000 2.084 28 Q HA -0.233 4.371 4.340 0.439 0.000 0.202 28 Q C 1.938 177.867 176.000 -0.118 0.000 0.978 28 Q CA 2.014 57.705 55.803 -0.187 0.000 0.844 28 Q CB -0.016 28.642 28.738 -0.135 0.000 0.898 28 Q HN 0.080 nan 8.270 nan 0.000 0.426 29 K N 0.400 120.739 120.400 -0.101 0.000 2.057 29 K HA -0.062 4.522 4.320 0.439 0.000 0.206 29 K C 1.743 178.316 176.600 -0.045 0.000 1.050 29 K CA 1.511 57.764 56.287 -0.057 0.000 0.935 29 K CB -0.628 31.839 32.500 -0.054 0.000 0.715 29 K HN 0.296 nan 8.250 nan 0.000 0.439 30 A N 0.870 123.671 122.820 -0.031 0.000 1.908 30 A HA -0.191 4.393 4.320 0.439 0.000 0.218 30 A C 1.990 179.582 177.584 0.013 0.000 1.181 30 A CA 1.931 53.991 52.037 0.038 0.000 0.627 30 A CB -0.566 18.543 19.000 0.182 0.000 0.818 30 A HN 0.531 nan 8.150 nan 0.000 0.445 31 E N -0.563 119.629 120.200 -0.014 0.000 2.106 31 E HA -0.219 4.395 4.350 0.439 0.000 0.192 31 E C 2.283 178.848 176.600 -0.059 0.000 0.984 31 E CA 1.279 57.666 56.400 -0.021 0.000 0.806 31 E CB -0.178 29.510 29.700 -0.019 0.000 0.750 31 E HN 0.743 nan 8.360 nan 0.000 0.458 32 Q N 0.239 120.004 119.800 -0.057 0.000 2.084 32 Q HA -0.137 4.466 4.340 0.439 0.000 0.202 32 Q C 2.360 178.296 176.000 -0.105 0.000 0.978 32 Q CA 1.264 57.039 55.803 -0.047 0.000 0.844 32 Q CB 0.039 28.769 28.738 -0.013 0.000 0.898 32 Q HN 0.136 nan 8.270 nan 0.000 0.426 33 V N 0.914 120.726 119.914 -0.172 0.000 2.295 33 V HA -0.302 4.081 4.120 0.439 0.000 0.246 33 V C 2.277 178.072 176.094 -0.498 0.000 1.049 33 V CA 1.829 63.859 62.300 -0.450 0.000 1.024 33 V CB -1.068 30.527 31.823 -0.381 0.000 0.648 33 V HN 0.424 nan 8.190 nan 0.000 0.447 34 A N -0.029 122.628 122.820 -0.273 0.000 1.892 34 A HA -0.306 4.277 4.320 0.439 0.000 0.218 34 A C 2.012 179.506 177.584 -0.150 0.000 1.188 34 A CA 2.319 54.228 52.037 -0.214 0.000 0.631 34 A CB -0.740 18.182 19.000 -0.131 0.000 0.822 34 A HN 0.547 nan 8.150 nan 0.000 0.447 35 D N -0.529 119.808 120.400 -0.105 0.000 2.117 35 D HA -0.108 4.795 4.640 0.439 0.000 0.197 35 D C 1.991 178.315 176.300 0.040 0.000 0.987 35 D CA 1.375 55.369 54.000 -0.010 0.000 0.829 35 D CB -0.367 40.426 40.800 -0.010 0.000 0.961 35 D HN 0.662 nan 8.370 nan 0.000 0.460 36 E N 0.101 120.278 120.200 -0.039 0.000 2.106 36 E HA -0.100 4.514 4.350 0.439 0.000 0.192 36 E C 2.348 178.979 176.600 0.053 0.000 0.984 36 E CA 0.351 56.785 56.400 0.057 0.000 0.806 36 E CB 0.027 29.833 29.700 0.176 0.000 0.750 36 E HN 0.308 nan 8.360 nan 0.000 0.458 37 I N 0.385 120.814 120.570 -0.234 0.000 2.179 37 I HA -0.309 4.124 4.170 0.439 0.000 0.242 37 I C 2.455 178.677 176.117 0.174 0.000 1.088 37 I CA 1.283 62.494 61.300 -0.148 0.000 1.357 37 I CB -0.283 37.449 38.000 -0.446 0.000 1.051 37 I HN 0.144 nan 8.210 nan 0.000 0.409 38 Y N 1.387 121.733 120.300 0.076 0.000 2.181 38 Y HA -0.329 4.483 4.550 0.435 0.000 0.288 38 Y C 2.652 178.635 175.900 0.140 0.000 1.146 38 Y CA 1.938 60.158 58.100 0.200 0.000 1.164 38 Y CB -0.254 38.262 38.460 0.093 0.000 0.982 38 Y HN 0.118 nan 8.280 nan 0.000 0.515 39 Q N 0.301 120.169 119.800 0.114 0.000 2.119 39 Q HA -0.058 4.545 4.340 0.439 0.000 0.201 39 Q C 2.269 178.267 176.000 -0.003 0.000 0.972 39 Q CA 1.727 57.549 55.803 0.031 0.000 0.847 39 Q CB -0.528 28.280 28.738 0.118 0.000 0.903 39 Q HN 0.540 nan 8.270 nan 0.000 0.433 40 A N -0.736 122.133 122.820 0.081 0.000 2.014 40 A HA 0.381 4.965 4.320 0.439 0.000 0.218 40 A C 1.037 178.654 177.584 0.054 0.000 1.163 40 A CA 1.070 53.166 52.037 0.098 0.000 0.652 40 A CB -0.774 18.346 19.000 0.199 0.000 0.808 40 A HN 0.555 nan 8.150 nan 0.000 0.449 41 G N -1.904 106.923 108.800 0.045 0.000 2.690 41 G HA2 0.318 4.541 3.960 0.439 0.000 0.686 41 G HA3 0.318 4.541 3.960 0.439 0.000 0.686 41 G C -0.526 174.487 174.900 0.188 0.000 1.277 41 G CA -0.340 44.745 45.100 -0.026 0.000 0.799 41 G HN 1.822 nan 8.290 nan 0.000 0.613 42 F N -1.680 118.272 119.950 0.005 0.000 2.741 42 F HA 0.806 5.589 4.527 0.426 0.000 0.311 42 F C 0.808 176.644 175.800 0.061 0.000 1.149 42 F CA -0.048 57.986 58.000 0.056 0.000 0.930 42 F CB 0.738 39.785 39.000 0.079 0.000 1.312 42 F HN 1.078 nan 8.300 nan 0.000 0.450 43 S N -0.128 115.723 115.700 0.251 0.000 2.591 43 S HA 0.465 5.198 4.470 0.439 0.000 0.235 43 S C 0.208 174.991 174.600 0.305 0.000 1.074 43 S CA 0.643 58.944 58.200 0.168 0.000 0.925 43 S CB -0.405 62.901 63.200 0.178 0.000 0.818 43 S HN 1.247 nan 8.310 nan 0.000 0.535 44 S N 0.482 116.460 115.700 0.462 0.000 2.588 44 S HA 0.731 5.465 4.470 0.439 0.000 0.275 44 S C -1.300 173.562 174.600 0.435 0.000 1.130 44 S CA -1.055 57.426 58.200 0.468 0.000 0.855 44 S CB 1.345 64.920 63.200 0.626 0.000 1.116 44 S HN 0.324 nan 8.310 nan 0.000 0.472 45 L N 1.881 123.240 121.223 0.226 0.000 2.298 45 L HA 0.573 5.176 4.340 0.439 0.000 0.284 45 L C -1.507 175.388 176.870 0.041 0.000 1.013 45 L CA -0.456 54.415 54.840 0.052 0.000 0.824 45 L CB 0.786 42.812 42.059 -0.055 0.000 1.221 45 L HN 0.617 nan 8.230 nan 0.000 0.418 46 F N 2.846 122.797 119.950 0.000 0.000 2.402 46 F HA 0.431 5.270 4.527 0.520 0.000 0.355 46 F C -0.186 175.547 175.800 -0.111 0.000 1.123 46 F CA -0.360 57.698 58.000 0.097 0.000 1.021 46 F CB 1.206 40.288 39.000 0.136 0.000 1.160 46 F HN 0.185 nan 8.300 nan 0.000 0.451 47 F N 3.229 123.266 119.950 0.145 0.000 2.371 47 F HA 0.601 5.378 4.527 0.418 0.000 0.363 47 F C 0.313 176.175 175.800 0.103 0.000 1.122 47 F CA -0.572 57.472 58.000 0.073 0.000 1.129 47 F CB 0.848 39.824 39.000 -0.040 0.000 1.173 47 F HN 0.472 nan 8.300 nan 0.000 0.489 48 A N 2.946 125.892 122.820 0.209 0.000 2.335 48 A HA 0.791 5.374 4.320 0.439 0.000 0.304 48 A C -0.398 177.260 177.584 0.123 0.000 1.118 48 A CA -0.340 51.797 52.037 0.167 0.000 0.757 48 A CB 1.633 20.723 19.000 0.150 0.000 1.188 48 A HN 0.628 nan 8.150 nan 0.000 0.460 49 S N 0.181 115.942 115.700 0.101 0.000 2.755 49 S HA 0.780 5.514 4.470 0.439 0.000 0.286 49 S C -1.284 173.361 174.600 0.075 0.000 1.207 49 S CA 0.273 58.523 58.200 0.083 0.000 0.892 49 S CB 1.287 64.532 63.200 0.076 0.000 1.240 49 S HN 2.068 nan 8.310 nan 0.000 0.525 50 V N -0.557 119.404 119.914 0.078 0.000 3.078 50 V HA 0.973 5.357 4.120 0.439 0.000 0.311 50 V C 0.773 176.928 176.094 0.101 0.000 1.138 50 V CA 0.311 62.666 62.300 0.091 0.000 1.007 50 V CB 0.442 32.322 31.823 0.095 0.000 1.045 50 V HN 2.085 nan 8.190 nan 0.000 0.432 51 G N 2.434 111.313 108.800 0.132 0.000 2.596 51 G HA2 -0.124 4.100 3.960 0.439 0.000 0.295 51 G HA3 -0.124 4.100 3.960 0.439 0.000 0.295 51 G C 1.021 175.999 174.900 0.130 0.000 1.240 51 G CA 0.749 45.928 45.100 0.130 0.000 0.985 51 G HN 2.256 nan 8.290 nan 0.000 0.555 52 G N -0.357 108.479 108.800 0.059 0.000 2.432 52 G HA2 0.077 4.300 3.960 0.439 0.000 0.219 52 G HA3 0.077 4.300 3.960 0.439 0.000 0.219 52 G C 2.114 177.023 174.900 0.016 0.000 1.135 52 G CA 2.217 47.338 45.100 0.035 0.000 0.767 52 G HN 1.852 nan 8.290 nan 0.000 0.550 53 S N 0.326 116.039 115.700 0.023 0.000 2.515 53 S HA 0.133 4.867 4.470 0.439 0.000 0.231 53 S C 2.097 176.676 174.600 -0.033 0.000 0.987 53 S CA 0.228 58.424 58.200 -0.006 0.000 0.936 53 S CB -0.126 63.093 63.200 0.031 0.000 0.766 53 S HN 0.297 nan 8.310 nan 0.000 0.528 54 L N 1.012 122.227 121.223 -0.013 0.000 2.191 54 L HA -0.064 4.539 4.340 0.439 0.000 0.212 54 L C 2.994 179.781 176.870 -0.138 0.000 1.103 54 L CA 0.956 55.760 54.840 -0.061 0.000 0.769 54 L CB -0.791 41.226 42.059 -0.070 0.000 0.908 54 L HN 0.445 nan 8.230 nan 0.000 0.438 55 A N 0.046 122.788 122.820 -0.130 0.000 1.873 55 A HA -0.079 4.504 4.320 0.439 0.000 0.218 55 A C -1.084 176.323 177.584 -0.294 0.000 1.193 55 A CA 0.995 52.930 52.037 -0.169 0.000 0.629 55 A CB -1.869 17.081 19.000 -0.084 0.000 0.826 55 A HN 0.239 nan 8.150 nan 0.000 0.447 60 I N 1.978 122.201 120.570 -0.579 0.000 2.163 60 I HA -0.222 4.212 4.170 0.439 0.000 0.243 60 I C 2.175 177.823 176.117 -0.782 0.000 1.085 60 I CA 2.420 63.257 61.300 -0.772 0.000 1.347 60 I CB -1.437 35.866 38.000 -1.162 0.000 1.044 60 I HN 0.597 nan 8.210 nan 0.000 0.408 61 N N 0.919 119.259 118.700 -0.599 0.000 2.120 61 N HA -0.201 4.803 4.740 0.439 0.000 0.188 61 N C 1.730 177.079 175.510 -0.268 0.000 1.024 61 N CA 1.300 54.117 53.050 -0.388 0.000 0.852 61 N CB 0.051 38.383 38.487 -0.259 0.000 1.003 61 N HN 0.230 nan 8.380 nan 0.000 0.424 62 E N -0.537 119.473 120.200 -0.316 0.000 2.106 62 E HA -0.126 4.487 4.350 0.439 0.000 0.192 62 E C 1.689 178.269 176.600 -0.033 0.000 0.984 62 E CA 0.719 57.007 56.400 -0.187 0.000 0.806 62 E CB -0.321 29.245 29.700 -0.224 0.000 0.750 62 E HN 0.463 nan 8.360 nan 0.000 0.458 63 F N 1.102 121.029 119.950 -0.038 0.000 2.146 63 F HA -0.030 4.762 4.527 0.442 0.000 0.298 63 F C 2.498 178.372 175.800 0.122 0.000 1.096 63 F CA 0.669 58.691 58.000 0.038 0.000 1.275 63 F CB -1.304 37.609 39.000 -0.144 0.000 1.008 63 F HN -0.031 nan 8.300 nan 0.000 0.480 64 A N 0.187 123.094 122.820 0.146 0.000 1.978 64 A HA -0.222 4.362 4.320 0.439 0.000 0.220 64 A C 2.265 179.933 177.584 0.140 0.000 1.170 64 A CA 1.633 53.777 52.037 0.178 0.000 0.636 64 A CB -0.733 18.276 19.000 0.015 0.000 0.810 64 A HN 0.346 nan 8.150 nan 0.000 0.448 65 K N -0.477 119.981 120.400 0.096 0.000 2.103 65 K HA -0.177 4.407 4.320 0.439 0.000 0.207 65 K C 1.658 178.338 176.600 0.133 0.000 1.048 65 K CA 1.764 58.104 56.287 0.088 0.000 0.930 65 K CB -0.132 32.410 32.500 0.069 0.000 0.716 65 K HN 0.639 nan 8.250 nan 0.000 0.444 66 E N -0.259 120.070 120.200 0.216 0.000 2.452 66 E HA 0.052 4.666 4.350 0.439 0.000 0.197 66 E C 1.432 178.174 176.600 0.236 0.000 1.022 66 E CA 0.221 56.751 56.400 0.217 0.000 0.890 66 E CB 0.449 30.317 29.700 0.281 0.000 0.918 66 E HN 0.215 nan 8.360 nan 0.000 0.496 67 L N -0.424 120.963 121.223 0.273 0.000 2.672 67 L HA 0.199 4.803 4.340 0.439 0.000 0.236 67 L C 0.816 177.793 176.870 0.178 0.000 1.092 67 L CA 0.209 55.208 54.840 0.264 0.000 0.887 67 L CB 1.244 43.514 42.059 0.352 0.000 1.168 67 L HN -0.111 nan 8.230 nan 0.000 0.502 68 T N -1.394 113.249 114.554 0.149 0.000 2.900 68 T HA 0.242 4.855 4.350 0.439 0.000 0.303 68 T C 0.775 175.526 174.700 0.084 0.000 1.142 68 T CA -0.086 62.076 62.100 0.104 0.000 1.007 68 T CB 1.693 70.615 68.868 0.090 0.000 1.156 68 T HN 0.145 nan 8.240 nan 0.000 0.490 69 T N 1.952 116.546 114.554 0.067 0.000 3.129 69 T HA 0.338 4.952 4.350 0.439 0.000 0.251 69 T C 0.966 175.693 174.700 0.044 0.000 1.117 69 T CA -0.087 62.043 62.100 0.051 0.000 1.034 69 T CB -0.460 68.434 68.868 0.044 0.000 0.968 69 T HN 0.444 nan 8.240 nan 0.000 0.526 70 L N 2.056 123.317 121.223 0.065 0.000 2.467 70 L HA 0.307 4.911 4.340 0.439 0.000 0.270 70 L C -2.192 174.687 176.870 0.015 0.000 1.205 70 L CA -2.120 52.770 54.840 0.082 0.000 0.828 70 L CB -0.011 42.161 42.059 0.188 0.000 1.101 70 L HN -0.000 nan 8.230 nan 0.000 0.479 71 P HA 0.157 nan 4.420 nan 0.000 0.275 71 P C -1.073 175.931 177.300 -0.492 0.000 1.276 71 P CA -0.036 62.917 63.100 -0.245 0.000 0.782 71 P CB 0.763 32.460 31.700 -0.005 0.000 0.851 72 V N 5.704 125.183 119.914 -0.724 0.000 2.588 72 V HA 0.465 4.849 4.120 0.439 0.000 0.304 72 V C -0.713 174.890 176.094 -0.817 0.000 1.042 72 V CA -0.527 61.456 62.300 -0.529 0.000 0.877 72 V CB 1.250 32.997 31.823 -0.127 0.000 0.996 72 V HN 0.393 nan 8.190 nan 0.000 0.425 73 Y N 2.426 122.591 120.300 -0.225 0.000 2.512 73 Y HA 0.751 5.277 4.550 -0.041 0.000 0.348 73 Y C -0.313 175.527 175.900 -0.099 0.000 0.990 73 Y CA -1.263 56.652 58.100 -0.307 0.000 1.033 73 Y CB 2.385 40.350 38.460 -0.826 0.000 1.259 73 Y HN 0.330 nan 8.280 nan 0.000 0.461 74 V N 2.822 122.794 119.914 0.097 0.000 2.448 74 V HA 0.491 4.874 4.120 0.439 0.000 0.295 74 V C -0.624 175.544 176.094 0.123 0.000 1.025 74 V CA -0.776 61.591 62.300 0.112 0.000 0.859 74 V CB 1.591 33.411 31.823 -0.004 0.000 0.988 74 V HN 0.677 nan 8.190 nan 0.000 0.431 75 E N 2.498 122.798 120.200 0.166 0.000 2.293 75 E HA 0.329 4.942 4.350 0.439 0.000 0.270 75 E C -0.985 175.679 176.600 0.106 0.000 0.879 75 E CA -0.835 55.655 56.400 0.149 0.000 0.756 75 E CB 2.443 32.282 29.700 0.231 0.000 1.208 75 E HN 0.545 nan 8.360 nan 0.000 0.428 76 Q N 1.450 121.294 119.800 0.073 0.000 2.286 76 Q HA 0.176 4.780 4.340 0.439 0.000 0.267 76 Q C 0.474 176.510 176.000 0.060 0.000 1.028 76 Q CA 0.128 55.969 55.803 0.062 0.000 0.901 76 Q CB 1.313 30.083 28.738 0.053 0.000 1.183 76 Q HN 0.721 nan 8.270 nan 0.000 0.392 77 A N 4.501 127.358 122.820 0.062 0.000 1.969 77 A HA -0.119 4.464 4.320 0.439 0.000 0.218 77 A C 1.816 179.417 177.584 0.029 0.000 1.169 77 A CA 1.673 53.738 52.037 0.046 0.000 0.635 77 A CB -0.319 18.714 19.000 0.054 0.000 0.810 77 A HN 0.821 nan 8.150 nan 0.000 0.445 78 A N -0.073 122.779 122.820 0.053 0.000 1.897 78 A HA -0.116 4.468 4.320 0.439 0.000 0.215 78 A C 1.902 179.555 177.584 0.115 0.000 1.181 78 A CA 1.454 53.547 52.037 0.093 0.000 0.620 78 A CB -0.454 18.588 19.000 0.070 0.000 0.821 78 A HN 0.608 nan 8.150 nan 0.000 0.443 79 E N -0.632 119.589 120.200 0.035 0.000 2.051 79 E HA -0.205 4.408 4.350 0.439 0.000 0.192 79 E C 1.950 178.555 176.600 0.009 0.000 0.991 79 E CA 1.285 57.691 56.400 0.012 0.000 0.799 79 E CB -0.289 29.413 29.700 0.004 0.000 0.748 79 E HN 0.485 nan 8.360 nan 0.000 0.449 80 L N 1.201 122.414 121.223 -0.017 0.000 2.046 80 L HA -0.132 4.472 4.340 0.439 0.000 0.208 80 L C 2.125 178.849 176.870 -0.243 0.000 1.077 80 L CA 1.439 56.223 54.840 -0.092 0.000 0.747 80 L CB -0.269 41.754 42.059 -0.060 0.000 0.896 80 L HN 0.133 nan 8.230 nan 0.000 0.432 81 I N -1.588 118.828 120.570 -0.258 0.000 2.546 81 I HA -0.280 4.154 4.170 0.439 0.000 0.255 81 I C 2.077 177.903 176.117 -0.484 0.000 1.163 81 I CA 0.944 61.920 61.300 -0.540 0.000 1.457 81 I CB -0.092 37.642 38.000 -0.443 0.000 1.092 81 I HN 0.408 nan 8.210 nan 0.000 0.434 82 H N 0.697 119.615 119.070 -0.254 0.000 2.333 82 H HA -0.063 4.755 4.556 0.437 0.000 0.302 82 H C 2.073 177.305 175.328 -0.160 0.000 1.075 82 H CA 1.490 57.435 56.048 -0.173 0.000 1.348 82 H CB 0.083 29.784 29.762 -0.102 0.000 1.393 82 H HN 0.173 nan 8.280 nan 0.000 0.509 83 K N -0.290 120.087 120.400 -0.038 0.000 2.186 83 K HA 0.142 4.726 4.320 0.439 0.000 0.202 83 K C 0.888 177.433 176.600 -0.092 0.000 1.052 83 K CA 0.455 56.713 56.287 -0.049 0.000 0.965 83 K CB 0.369 32.850 32.500 -0.031 0.000 0.746 83 K HN 0.394 nan 8.250 nan 0.000 0.457 84 G N 1.892 110.578 108.800 -0.190 0.000 2.804 84 G HA2 -0.270 3.953 3.960 0.439 0.000 0.230 84 G HA3 -0.270 3.953 3.960 0.439 0.000 0.230 84 G C -0.820 174.016 174.900 -0.107 0.000 1.386 84 G CA -0.358 44.638 45.100 -0.174 0.000 0.875 84 G HN 0.335 nan 8.290 nan 0.000 0.557 85 N N -0.627 118.025 118.700 -0.079 0.000 2.493 85 N HA 0.181 5.185 4.740 0.439 0.000 0.279 85 N C 0.703 176.197 175.510 -0.026 0.000 1.082 85 N CA -0.426 52.588 53.050 -0.060 0.000 0.963 85 N CB 1.730 40.157 38.487 -0.102 0.000 1.627 85 N HN 0.668 nan 8.380 nan 0.000 0.499 86 K N 1.490 121.891 120.400 0.002 0.000 2.280 86 K HA 0.058 4.642 4.320 0.439 0.000 0.202 86 K C 1.071 177.699 176.600 0.047 0.000 1.047 86 K CA 1.113 57.414 56.287 0.024 0.000 0.942 86 K CB 0.298 32.813 32.500 0.025 0.000 0.739 86 K HN 0.422 nan 8.250 nan 0.000 0.457 87 R N -0.046 120.491 120.500 0.063 0.000 2.317 87 R HA 0.077 4.681 4.340 0.439 0.000 0.208 87 R C -0.263 176.176 176.300 0.233 0.000 0.914 87 R CA -0.206 55.984 56.100 0.151 0.000 1.060 87 R CB 0.278 30.654 30.300 0.127 0.000 1.015 87 R HN -0.019 nan 8.270 nan 0.000 0.498 88 L N 2.344 123.580 121.223 0.021 0.000 2.261 88 L HA 0.257 4.861 4.340 0.439 0.000 0.289 88 L C -0.607 176.257 176.870 -0.009 0.000 1.059 88 L CA -0.307 54.434 54.840 -0.164 0.000 0.816 88 L CB 0.459 42.161 42.059 -0.596 0.000 1.191 88 L HN 0.098 nan 8.230 nan 0.000 0.431 89 N N 1.211 119.946 118.700 0.057 0.000 3.229 89 N HA 0.359 5.362 4.740 0.439 0.000 0.315 89 N C 0.248 175.787 175.510 0.047 0.000 1.520 89 N CA -0.312 52.770 53.050 0.053 0.000 0.769 89 N CB 0.651 39.181 38.487 0.072 0.000 1.766 89 N HN 0.102 nan 8.380 nan 0.000 0.618 90 K N -2.113 118.304 120.400 0.029 0.000 2.442 90 K HA 0.012 4.596 4.320 0.439 0.000 0.198 90 K C -0.226 176.404 176.600 0.050 0.000 1.042 90 K CA 1.358 57.654 56.287 0.015 0.000 0.958 90 K CB -0.990 31.507 32.500 -0.005 0.000 0.766 90 K HN 0.614 nan 8.250 nan 0.000 0.474 91 D N 0.533 120.983 120.400 0.084 0.000 2.363 91 D HA 0.214 5.117 4.640 0.439 0.000 0.214 91 D C -0.257 176.163 176.300 0.201 0.000 1.093 91 D CA 0.077 54.153 54.000 0.126 0.000 0.837 91 D CB 0.516 41.381 40.800 0.108 0.000 0.948 91 D HN 0.342 nan 8.370 nan 0.000 0.507 92 S N -0.106 115.709 115.700 0.192 0.000 2.600 92 S HA 0.362 5.096 4.470 0.439 0.000 0.265 92 S C 0.280 175.011 174.600 0.219 0.000 1.325 92 S CA -0.477 57.877 58.200 0.257 0.000 1.002 92 S CB 1.954 65.300 63.200 0.243 0.000 0.921 92 S HN -0.126 nan 8.310 nan 0.000 0.554 93 V N 2.111 122.147 119.914 0.202 0.000 2.540 93 V HA 0.413 4.797 4.120 0.439 0.000 0.302 93 V C -0.556 175.589 176.094 0.085 0.000 1.035 93 V CA -0.674 61.702 62.300 0.127 0.000 0.873 93 V CB 1.814 33.656 31.823 0.031 0.000 0.992 93 V HN 0.637 nan 8.190 nan 0.000 0.428 94 V N 6.222 126.187 119.914 0.085 0.000 2.370 94 V HA 0.502 4.885 4.120 0.439 0.000 0.283 94 V C -0.357 175.736 176.094 -0.003 0.000 1.023 94 V CA -0.406 61.931 62.300 0.063 0.000 0.857 94 V CB 1.541 33.419 31.823 0.092 0.000 0.985 94 V HN 0.678 nan 8.190 nan 0.000 0.443 95 I N 5.010 125.502 120.570 -0.131 0.000 2.336 95 I HA 0.553 4.987 4.170 0.439 0.000 0.292 95 I C 0.538 176.665 176.117 0.016 0.000 0.991 95 I CA 0.243 61.467 61.300 -0.127 0.000 1.227 95 I CB 1.942 39.687 38.000 -0.424 0.000 1.366 95 I HN 0.784 nan 8.210 nan 0.000 0.466 96 T N 4.541 119.139 114.554 0.074 0.000 2.924 96 T HA 0.858 5.472 4.350 0.439 0.000 0.291 96 T C -0.843 173.925 174.700 0.114 0.000 1.045 96 T CA -0.874 61.285 62.100 0.099 0.000 1.015 96 T CB 1.801 70.725 68.868 0.094 0.000 1.103 96 T HN 0.535 nan 8.240 nan 0.000 0.496 97 L N 1.234 122.521 121.223 0.108 0.000 2.543 97 L HA 0.726 5.330 4.340 0.439 0.000 0.265 97 L C -1.211 175.717 176.870 0.097 0.000 0.945 97 L CA -0.229 54.677 54.840 0.110 0.000 0.869 97 L CB 2.023 44.143 42.059 0.102 0.000 1.294 97 L HN 0.982 nan 8.230 nan 0.000 0.405 98 S N 3.125 118.885 115.700 0.101 0.000 2.603 98 S HA 0.326 5.060 4.470 0.439 0.000 0.274 98 S C 0.205 174.857 174.600 0.086 0.000 1.168 98 S CA -0.626 57.626 58.200 0.087 0.000 0.963 98 S CB 1.994 65.238 63.200 0.074 0.000 1.078 98 S HN 0.778 nan 8.310 nan 0.000 0.477 99 K N 2.760 123.205 120.400 0.075 0.000 2.026 99 K HA -0.047 4.536 4.320 0.439 0.000 0.208 99 K C 2.097 178.714 176.600 0.029 0.000 1.048 99 K CA 2.557 58.872 56.287 0.046 0.000 0.929 99 K CB -0.468 32.048 32.500 0.027 0.000 0.713 99 K HN 0.660 nan 8.250 nan 0.000 0.439 100 S N -1.543 114.177 115.700 0.035 0.000 2.436 100 S HA 0.084 4.818 4.470 0.439 0.000 0.228 100 S C 1.665 176.280 174.600 0.024 0.000 1.014 100 S CA 0.780 58.994 58.200 0.024 0.000 0.950 100 S CB -0.311 62.905 63.200 0.027 0.000 0.784 100 S HN 0.563 nan 8.310 nan 0.000 0.504 101 G N 2.156 110.978 108.800 0.036 0.000 2.179 101 G HA2 -0.289 3.934 3.960 0.439 0.000 0.260 101 G HA3 -0.289 3.934 3.960 0.439 0.000 0.260 101 G C 0.259 175.170 174.900 0.019 0.000 0.977 101 G CA 0.656 45.774 45.100 0.030 0.000 0.641 101 G HN 0.841 nan 8.290 nan 0.000 0.533 102 D N -0.350 120.061 120.400 0.019 0.000 2.540 102 D HA 0.223 5.126 4.640 0.439 0.000 0.229 102 D C 0.607 176.915 176.300 0.013 0.000 1.250 102 D CA 0.414 54.419 54.000 0.010 0.000 0.817 102 D CB -0.614 40.185 40.800 -0.002 0.000 1.060 102 D HN 0.161 nan 8.370 nan 0.000 0.508 103 T N 0.882 115.453 114.554 0.029 0.000 2.822 103 T HA -0.021 4.593 4.350 0.439 0.000 0.288 103 T C 1.437 176.154 174.700 0.028 0.000 0.991 103 T CA 0.039 62.160 62.100 0.036 0.000 1.176 103 T CB 1.480 70.383 68.868 0.058 0.000 0.951 103 T HN -0.018 nan 8.240 nan 0.000 0.526 104 K N 3.369 123.777 120.400 0.013 0.000 2.032 104 K HA -0.147 4.436 4.320 0.439 0.000 0.209 104 K C 2.240 178.853 176.600 0.022 0.000 1.048 104 K CA 1.521 57.811 56.287 0.006 0.000 0.927 104 K CB -0.341 32.149 32.500 -0.017 0.000 0.712 104 K HN 0.740 nan 8.250 nan 0.000 0.441 105 E N 0.198 120.419 120.200 0.035 0.000 2.150 105 E HA -0.030 4.584 4.350 0.439 0.000 0.193 105 E C 2.201 178.829 176.600 0.046 0.000 0.985 105 E CA 1.349 57.775 56.400 0.043 0.000 0.814 105 E CB -0.144 29.590 29.700 0.057 0.000 0.752 105 E HN 0.251 nan 8.360 nan 0.000 0.466 106 S N -0.270 115.461 115.700 0.052 0.000 2.371 106 S HA -0.076 4.658 4.470 0.439 0.000 0.224 106 S C 2.093 176.726 174.600 0.056 0.000 1.029 106 S CA 0.722 58.958 58.200 0.059 0.000 0.978 106 S CB -0.099 63.141 63.200 0.066 0.000 0.833 106 S HN 0.055 nan 8.310 nan 0.000 0.466 107 V N 2.267 122.209 119.914 0.045 0.000 2.343 107 V HA -0.207 4.177 4.120 0.439 0.000 0.247 107 V C 2.643 178.766 176.094 0.049 0.000 1.051 107 V CA 1.713 64.037 62.300 0.040 0.000 1.036 107 V CB -1.214 30.624 31.823 0.025 0.000 0.654 107 V HN 0.526 nan 8.190 nan 0.000 0.451 108 A N -0.121 122.726 122.820 0.045 0.000 1.877 108 A HA -0.222 4.362 4.320 0.439 0.000 0.216 108 A C 2.174 179.812 177.584 0.091 0.000 1.186 108 A CA 2.161 54.230 52.037 0.054 0.000 0.620 108 A CB -0.579 18.436 19.000 0.023 0.000 0.822 108 A HN 0.451 nan 8.150 nan 0.000 0.443 109 I N -0.240 120.372 120.570 0.070 0.000 2.252 109 I HA -0.153 4.281 4.170 0.439 0.000 0.245 109 I C 2.618 178.834 176.117 0.164 0.000 1.102 109 I CA 1.327 62.686 61.300 0.098 0.000 1.385 109 I CB -0.379 37.647 38.000 0.044 0.000 1.064 109 I HN 0.295 nan 8.210 nan 0.000 0.414 110 A N -0.196 122.691 122.820 0.113 0.000 1.902 110 A HA -0.244 4.340 4.320 0.439 0.000 0.217 110 A C 2.233 179.871 177.584 0.091 0.000 1.181 110 A CA 1.989 54.084 52.037 0.097 0.000 0.623 110 A CB -0.799 18.243 19.000 0.069 0.000 0.818 110 A HN 0.566 nan 8.150 nan 0.000 0.443 111 E N -1.909 118.346 120.200 0.092 0.000 2.110 111 E HA -0.228 4.386 4.350 0.439 0.000 0.193 111 E C 1.758 178.412 176.600 0.090 0.000 0.988 111 E CA 1.192 57.633 56.400 0.068 0.000 0.804 111 E CB -0.223 29.510 29.700 0.055 0.000 0.745 111 E HN 0.866 nan 8.360 nan 0.000 0.458 112 W N 0.688 121.967 121.300 -0.036 0.000 2.388 112 W HA -0.202 4.720 4.660 0.437 0.000 0.294 112 W C 2.091 178.582 176.519 -0.047 0.000 1.212 112 W CA 1.009 58.327 57.345 -0.045 0.000 1.271 112 W CB -0.267 29.162 29.460 -0.052 0.000 1.126 112 W HN 0.035 nan 8.180 nan 0.000 0.535 113 C N 0.333 119.741 119.300 0.180 0.000 2.453 113 C HA -0.162 4.561 4.460 0.439 0.000 0.277 113 C C 2.710 177.625 174.990 -0.126 0.000 1.262 113 C CA 1.566 60.589 59.018 0.007 0.000 1.718 113 C CB -1.339 26.462 27.740 0.102 0.000 2.031 113 C HN 0.405 nan 8.230 nan 0.000 0.480 114 K N 1.251 121.606 120.400 -0.074 0.000 2.063 114 K HA -0.183 4.400 4.320 0.439 0.000 0.208 114 K C 2.022 178.530 176.600 -0.153 0.000 1.048 114 K CA 1.802 58.031 56.287 -0.096 0.000 0.928 114 K CB -0.313 32.151 32.500 -0.061 0.000 0.713 114 K HN 0.421 nan 8.250 nan 0.000 0.442 115 A N 0.747 123.444 122.820 -0.204 0.000 2.019 115 A HA -0.153 4.430 4.320 0.439 0.000 0.219 115 A C 1.671 179.072 177.584 -0.306 0.000 1.164 115 A CA 1.294 53.185 52.037 -0.243 0.000 0.644 115 A CB -0.249 18.590 19.000 -0.269 0.000 0.805 115 A HN 0.514 nan 8.150 nan 0.000 0.449 116 Q N -1.650 117.906 119.800 -0.406 0.000 2.360 116 Q HA 0.278 4.882 4.340 0.439 0.000 0.202 116 Q C 0.963 176.827 176.000 -0.226 0.000 0.915 116 Q CA 0.275 55.850 55.803 -0.380 0.000 0.943 116 Q CB 0.271 28.666 28.738 -0.571 0.000 1.064 116 Q HN 0.823 nan 8.270 nan 0.000 0.511 117 G N 1.678 110.372 108.800 -0.177 0.000 2.147 117 G HA2 -0.269 3.955 3.960 0.439 0.000 0.244 117 G HA3 -0.269 3.955 3.960 0.439 0.000 0.244 117 G C 0.008 174.855 174.900 -0.088 0.000 1.005 117 G CA -0.101 44.928 45.100 -0.118 0.000 0.713 117 G HN 0.320 nan 8.290 nan 0.000 0.515 118 I N 0.648 121.163 120.570 -0.091 0.000 2.342 118 I HA 0.345 4.778 4.170 0.439 0.000 0.291 118 I C 1.168 177.279 176.117 -0.011 0.000 1.010 118 I CA -0.862 60.419 61.300 -0.032 0.000 1.308 118 I CB 0.907 38.893 38.000 -0.023 0.000 1.400 118 I HN 0.049 nan 8.210 nan 0.000 0.488 119 R N 4.385 124.900 120.500 0.026 0.000 2.594 119 R HA 0.502 5.106 4.340 0.439 0.000 0.272 119 R C -0.957 175.410 176.300 0.110 0.000 1.074 119 R CA -0.284 55.833 56.100 0.028 0.000 1.105 119 R CB 0.928 31.279 30.300 0.085 0.000 1.008 119 R HN 0.355 nan 8.270 nan 0.000 0.472 120 V N 2.931 122.909 119.914 0.107 0.000 2.760 120 V HA 0.276 4.660 4.120 0.439 0.000 0.309 120 V C -0.516 175.734 176.094 0.260 0.000 1.077 120 V CA -0.891 61.496 62.300 0.146 0.000 0.910 120 V CB 2.306 34.179 31.823 0.083 0.000 1.008 120 V HN 0.428 nan 8.190 nan 0.000 0.424 121 V N 3.338 123.400 119.914 0.247 0.000 2.427 121 V HA 0.776 5.160 4.120 0.439 0.000 0.286 121 V C 0.407 176.612 176.094 0.185 0.000 1.034 121 V CA -0.369 62.089 62.300 0.264 0.000 0.893 121 V CB 1.620 33.534 31.823 0.152 0.000 0.982 121 V HN 1.011 nan 8.190 nan 0.000 0.452 122 A N 6.525 129.475 122.820 0.217 0.000 2.273 122 A HA 0.796 5.380 4.320 0.439 0.000 0.315 122 A C -0.552 177.185 177.584 0.255 0.000 1.256 122 A CA -0.450 51.709 52.037 0.202 0.000 0.851 122 A CB 0.327 19.433 19.000 0.177 0.000 1.172 122 A HN 0.792 nan 8.150 nan 0.000 0.508 123 I N 2.791 123.478 120.570 0.195 0.000 2.307 123 I HA 0.475 4.908 4.170 0.439 0.000 0.287 123 I C 0.298 176.529 176.117 0.190 0.000 1.054 123 I CA 0.099 61.507 61.300 0.179 0.000 1.218 123 I CB 1.277 39.364 38.000 0.147 0.000 1.398 123 I HN 0.650 nan 8.210 nan 0.000 0.475 124 T N 3.738 118.437 114.554 0.243 0.000 2.786 124 T HA 0.157 4.771 4.350 0.439 0.000 0.316 124 T C 0.532 175.398 174.700 0.276 0.000 1.503 124 T CA -0.624 61.605 62.100 0.215 0.000 1.019 124 T CB 1.948 70.911 68.868 0.160 0.000 1.415 124 T HN 0.659 nan 8.240 nan 0.000 0.496 125 K N 0.968 121.468 120.400 0.167 0.000 2.002 125 K HA 0.025 4.609 4.320 0.439 0.000 0.209 125 K C 0.208 176.925 176.600 0.196 0.000 1.048 125 K CA 1.462 57.835 56.287 0.144 0.000 0.930 125 K CB -0.107 32.428 32.500 0.058 0.000 0.714 125 K HN 0.552 nan 8.250 nan 0.000 0.438 126 N N -1.213 117.549 118.700 0.104 0.000 2.362 126 N HA 0.225 5.229 4.740 0.439 0.000 0.298 126 N C -0.271 175.108 175.510 -0.218 0.000 1.048 126 N CA -0.159 52.898 53.050 0.010 0.000 0.858 126 N CB 1.904 40.385 38.487 -0.010 0.000 1.218 126 N HN 0.120 nan 8.380 nan 0.000 0.488 127 A N 1.065 123.734 122.820 -0.252 0.000 2.066 127 A HA -0.148 4.435 4.320 0.439 0.000 0.218 127 A C 1.257 178.703 177.584 -0.231 0.000 1.157 127 A CA 1.269 53.046 52.037 -0.433 0.000 0.670 127 A CB -0.244 18.683 19.000 -0.121 0.000 0.804 127 A HN 0.838 nan 8.150 nan 0.000 0.453 128 D N 0.021 120.343 120.400 -0.130 0.000 2.340 128 D HA 0.025 4.929 4.640 0.439 0.000 0.217 128 D C 0.704 176.961 176.300 -0.072 0.000 1.081 128 D CA 0.536 54.488 54.000 -0.081 0.000 0.842 128 D CB -0.788 39.984 40.800 -0.047 0.000 0.934 128 D HN 0.343 nan 8.370 nan 0.000 0.511 129 S N 0.125 115.771 115.700 -0.089 0.000 2.584 129 S HA 0.182 4.916 4.470 0.439 0.000 0.270 129 S C -1.600 172.971 174.600 -0.048 0.000 1.346 129 S CA -0.848 57.319 58.200 -0.056 0.000 1.018 129 S CB 1.411 64.584 63.200 -0.046 0.000 0.899 129 S HN -0.186 nan 8.310 nan 0.000 0.542 130 P HA -0.096 nan 4.420 nan 0.000 0.216 130 P C 1.601 178.893 177.300 -0.012 0.000 1.150 130 P CA 0.493 63.581 63.100 -0.019 0.000 0.837 130 P CB -0.037 31.658 31.700 -0.010 0.000 0.786 131 L N -0.236 120.984 121.223 -0.004 0.000 2.017 131 L HA -0.097 4.507 4.340 0.439 0.000 0.208 131 L C 2.274 179.146 176.870 0.003 0.000 1.073 131 L CA 2.185 57.034 54.840 0.015 0.000 0.745 131 L CB -1.485 40.596 42.059 0.037 0.000 0.894 131 L HN -0.113 nan 8.230 nan 0.000 0.432 132 A N -1.597 121.197 122.820 -0.043 0.000 1.969 132 A HA -0.167 4.417 4.320 0.439 0.000 0.218 132 A C 2.107 179.650 177.584 -0.068 0.000 1.169 132 A CA 1.158 53.143 52.037 -0.087 0.000 0.635 132 A CB -0.471 18.337 19.000 -0.319 0.000 0.810 132 A HN 0.569 nan 8.150 nan 0.000 0.445 133 Q N -0.570 119.192 119.800 -0.063 0.000 2.291 133 Q HA -0.020 4.584 4.340 0.439 0.000 0.205 133 Q C 1.925 177.903 176.000 -0.037 0.000 0.970 133 Q CA 1.287 57.060 55.803 -0.050 0.000 0.876 133 Q CB -0.459 28.253 28.738 -0.044 0.000 0.935 133 Q HN 0.664 nan 8.270 nan 0.000 0.455 134 A N -0.356 122.451 122.820 -0.022 0.000 2.275 134 A HA 0.462 5.046 4.320 0.439 0.000 0.212 134 A C 0.824 178.399 177.584 -0.014 0.000 1.201 134 A CA 0.431 52.459 52.037 -0.015 0.000 0.843 134 A CB 0.131 19.135 19.000 0.006 0.000 0.873 134 A HN 0.183 nan 8.150 nan 0.000 0.492 135 A N -1.430 121.383 122.820 -0.012 0.000 2.311 135 A HA 0.582 5.166 4.320 0.439 0.000 0.334 135 A C 1.093 178.639 177.584 -0.064 0.000 1.139 135 A CA 0.201 52.241 52.037 0.004 0.000 0.830 135 A CB 0.490 19.534 19.000 0.074 0.000 1.234 135 A HN 0.134 nan 8.150 nan 0.000 0.483 136 T N 0.227 114.704 114.554 -0.129 0.000 2.851 136 T HA 0.042 4.656 4.350 0.439 0.000 0.262 136 T C 0.115 174.547 174.700 -0.446 0.000 1.043 136 T CA 0.947 62.789 62.100 -0.430 0.000 1.140 136 T CB -0.073 68.313 68.868 -0.804 0.000 0.872 136 T HN 0.597 nan 8.240 nan 0.000 0.446 137 W N 0.924 122.257 121.300 0.054 0.000 2.844 137 W HA 0.467 5.390 4.660 0.437 0.000 0.340 137 W C -0.538 176.063 176.519 0.137 0.000 1.093 137 W CA -0.962 56.429 57.345 0.077 0.000 1.212 137 W CB 0.882 30.373 29.460 0.051 0.000 1.422 137 W HN 0.127 nan 8.180 nan 0.000 0.515 138 H N 2.518 121.740 119.070 0.254 0.000 2.609 138 H HA 0.498 5.317 4.556 0.438 0.000 0.344 138 H C -1.291 174.124 175.328 0.145 0.000 1.040 138 H CA -0.520 55.624 56.048 0.161 0.000 1.216 138 H CB 1.445 31.270 29.762 0.105 0.000 1.529 138 H HN 0.345 nan 8.280 nan 0.000 0.519 139 I N 8.083 128.551 120.570 -0.171 0.000 2.354 139 I HA 0.237 4.670 4.170 0.439 0.000 0.286 139 I C -2.234 173.646 176.117 -0.394 0.000 1.007 139 I CA -2.116 59.045 61.300 -0.232 0.000 1.167 139 I CB 1.661 39.656 38.000 -0.010 0.000 1.320 139 I HN 0.444 nan 8.210 nan 0.000 0.458 143 H N -0.177 118.819 119.070 -0.124 0.000 2.757 143 H HA 0.174 4.994 4.556 0.439 0.000 0.370 143 H C 0.552 175.849 175.328 -0.053 0.000 1.172 143 H CA 0.328 56.263 56.048 -0.188 0.000 1.426 143 H CB 1.407 30.987 29.762 -0.304 0.000 1.438 143 H HN -0.183 nan 8.280 nan 0.000 0.612 144 K N 2.012 122.379 120.400 -0.054 0.000 2.054 144 K HA 0.046 4.629 4.320 0.439 0.000 0.207 144 K C 0.081 176.698 176.600 0.029 0.000 1.031 144 K CA 1.120 57.374 56.287 -0.054 0.000 0.952 144 K CB -0.460 32.041 32.500 0.002 0.000 0.775 144 K HN 0.899 nan 8.250 nan 0.000 0.447 145 N N -1.565 117.282 118.700 0.245 0.000 2.269 145 N HA 0.598 5.601 4.740 0.439 0.000 0.304 145 N C -0.978 174.901 175.510 0.616 0.000 1.072 145 N CA -0.178 53.087 53.050 0.358 0.000 0.802 145 N CB 2.233 40.896 38.487 0.293 0.000 1.348 145 N HN 0.610 nan 8.380 nan 0.000 0.484 146 G N -0.242 108.866 108.800 0.513 0.000 3.084 146 G HA2 -0.098 4.126 3.960 0.439 0.000 0.543 146 G HA3 -0.098 4.126 3.960 0.439 0.000 0.543 146 G C 0.134 175.156 174.900 0.203 0.000 1.239 146 G CA -0.843 44.468 45.100 0.351 0.000 1.190 146 G HN 0.381 nan 8.290 nan 0.000 0.549 147 V N 2.875 122.870 119.914 0.134 0.000 2.626 147 V HA -0.152 4.231 4.120 0.439 0.000 0.252 147 V C 2.813 178.955 176.094 0.079 0.000 1.067 147 V CA 2.457 64.823 62.300 0.109 0.000 1.081 147 V CB -0.224 31.673 31.823 0.124 0.000 0.686 147 V HN 0.922 nan 8.190 nan 0.000 0.468 148 E N 0.150 120.316 120.200 -0.056 0.000 2.219 148 E HA -0.290 4.323 4.350 0.439 0.000 0.198 148 E C 1.942 178.361 176.600 -0.301 0.000 0.998 148 E CA 1.940 58.214 56.400 -0.210 0.000 0.818 148 E CB -0.642 28.810 29.700 -0.413 0.000 0.741 148 E HN 0.658 nan 8.360 nan 0.000 0.477 149 Y N 1.763 121.923 120.300 -0.233 0.000 2.395 149 Y HA 0.019 4.833 4.550 0.439 0.000 0.293 149 Y C 2.313 178.009 175.900 -0.339 0.000 1.123 149 Y CA 0.925 58.790 58.100 -0.392 0.000 1.227 149 Y CB -0.165 37.853 38.460 -0.737 0.000 1.012 149 Y HN 0.101 nan 8.280 nan 0.000 0.552 150 E N -0.775 119.340 120.200 -0.142 0.000 2.051 150 E HA -0.181 4.433 4.350 0.439 0.000 0.192 150 E C 0.236 176.740 176.600 -0.159 0.000 0.991 150 E CA 0.769 57.116 56.400 -0.088 0.000 0.799 150 E CB -0.411 29.241 29.700 -0.081 0.000 0.748 150 E HN 0.346 nan 8.360 nan 0.000 0.449 154 L N 0.048 121.356 121.223 0.143 0.000 2.131 154 L HA -0.180 4.423 4.340 0.439 0.000 0.210 154 L C 2.527 179.643 176.870 0.410 0.000 1.092 154 L CA 1.556 56.532 54.840 0.227 0.000 0.759 154 L CB -0.413 41.704 42.059 0.096 0.000 0.903 154 L HN 0.287 nan 8.230 nan 0.000 0.435 155 Y N -1.186 119.240 120.300 0.210 0.000 2.163 155 Y HA -0.226 4.586 4.550 0.436 0.000 0.288 155 Y C 2.329 178.532 175.900 0.506 0.000 1.136 155 Y CA 0.414 58.752 58.100 0.397 0.000 1.147 155 Y CB -0.935 37.687 38.460 0.270 0.000 0.987 155 Y HN 0.208 nan 8.280 nan 0.000 0.509 156 W N -0.270 121.345 121.300 0.526 0.000 2.338 156 W HA -0.191 4.732 4.660 0.439 0.000 0.304 156 W C 2.418 179.129 176.519 0.319 0.000 1.212 156 W CA 1.049 58.651 57.345 0.429 0.000 1.264 156 W CB -1.305 28.310 29.460 0.258 0.000 1.142 156 W HN 0.127 nan 8.180 nan 0.000 0.512 157 L N -0.079 121.423 121.223 0.466 0.000 1.994 157 L HA -0.206 4.398 4.340 0.439 0.000 0.208 157 L C 2.434 179.422 176.870 0.197 0.000 1.071 157 L CA 2.037 57.033 54.840 0.261 0.000 0.745 157 L CB -1.628 40.567 42.059 0.226 0.000 0.892 157 L HN -0.084 nan 8.230 nan 0.000 0.431 158 F N -0.631 119.365 119.950 0.077 0.000 2.113 158 F HA -0.169 4.620 4.527 0.436 0.000 0.297 158 F C 2.001 177.636 175.800 -0.275 0.000 1.103 158 F CA 1.461 59.386 58.000 -0.124 0.000 1.248 158 F CB -0.551 38.274 39.000 -0.291 0.000 0.999 158 F HN 0.087 nan 8.300 nan 0.000 0.475 159 F N 0.354 120.191 119.950 -0.188 0.000 2.325 159 F HA -0.033 4.763 4.527 0.449 0.000 0.299 159 F C 2.477 178.063 175.800 -0.357 0.000 1.090 159 F CA 1.141 58.850 58.000 -0.485 0.000 1.392 159 F CB -0.732 37.966 39.000 -0.504 0.000 1.053 159 F HN -0.092 nan 8.300 nan 0.000 0.521 160 R N 0.743 121.155 120.500 -0.148 0.000 2.075 160 R HA -0.091 4.513 4.340 0.439 0.000 0.232 160 R C 1.992 178.048 176.300 -0.407 0.000 1.126 160 R CA 1.382 57.141 56.100 -0.569 0.000 0.963 160 R CB -1.044 29.054 30.300 -0.337 0.000 0.858 160 R HN 0.153 nan 8.270 nan 0.000 0.435 161 V N 0.960 120.696 119.914 -0.297 0.000 2.332 161 V HA -0.249 4.134 4.120 0.439 0.000 0.248 161 V C 2.336 178.266 176.094 -0.274 0.000 1.055 161 V CA 1.929 64.088 62.300 -0.235 0.000 1.038 161 V CB -0.493 31.222 31.823 -0.180 0.000 0.651 161 V HN 0.311 nan 8.190 nan 0.000 0.450 162 L N -0.144 120.830 121.223 -0.415 0.000 2.083 162 L HA -0.168 4.436 4.340 0.439 0.000 0.209 162 L C 2.724 179.516 176.870 -0.131 0.000 1.083 162 L CA 1.849 56.509 54.840 -0.300 0.000 0.752 162 L CB -0.788 41.008 42.059 -0.439 0.000 0.899 162 L HN 0.438 nan 8.230 nan 0.000 0.433 163 S N -0.067 115.546 115.700 -0.145 0.000 2.359 163 S HA -0.173 4.560 4.470 0.439 0.000 0.224 163 S C 2.192 176.665 174.600 -0.212 0.000 1.035 163 S CA 1.079 59.230 58.200 -0.082 0.000 1.018 163 S CB -0.053 63.015 63.200 -0.221 0.000 0.876 163 S HN 0.298 nan 8.310 nan 0.000 0.448 164 R N 1.269 121.526 120.500 -0.405 0.000 2.120 164 R HA 0.070 4.673 4.340 0.439 0.000 0.234 164 R C 1.584 177.446 176.300 -0.730 0.000 1.123 164 R CA 1.140 56.803 56.100 -0.728 0.000 0.975 164 R CB -1.543 28.045 30.300 -1.186 0.000 0.866 164 R HN 0.454 nan 8.270 nan 0.000 0.446 165 N N 1.056 119.543 118.700 -0.355 0.000 2.434 165 N HA -0.080 4.924 4.740 0.439 0.000 0.196 165 N C -0.308 175.203 175.510 0.002 0.000 1.183 165 N CA 0.072 53.107 53.050 -0.025 0.000 0.849 165 N CB -0.194 38.352 38.487 0.098 0.000 0.992 165 N HN 0.076 nan 8.380 nan 0.000 0.460 166 N N 0.040 118.718 118.700 -0.037 0.000 2.776 166 N HA -0.193 4.810 4.740 0.439 0.000 0.250 166 N C -0.697 174.840 175.510 0.044 0.000 1.112 166 N CA 0.999 54.055 53.050 0.010 0.000 0.733 166 N CB -1.309 37.193 38.487 0.025 0.000 1.097 166 N HN 0.563 nan 8.380 nan 0.000 0.558 167 E N -1.196 119.043 120.200 0.065 0.000 2.660 167 E HA 0.206 4.820 4.350 0.439 0.000 0.216 167 E C -0.688 176.062 176.600 0.250 0.000 0.986 167 E CA -0.092 56.379 56.400 0.117 0.000 1.037 167 E CB 0.601 30.352 29.700 0.086 0.000 1.041 167 E HN 0.309 nan 8.360 nan 0.000 0.480 168 F N 0.349 120.309 119.950 0.017 0.000 2.946 168 F HA 0.361 5.154 4.527 0.443 0.000 0.375 168 F C 0.688 176.540 175.800 0.087 0.000 1.320 168 F CA -0.512 57.524 58.000 0.059 0.000 1.181 168 F CB 0.355 39.401 39.000 0.077 0.000 2.051 168 F HN -0.046 nan 8.300 nan 0.000 0.622 169 A N 0.631 123.421 122.820 -0.051 0.000 2.070 169 A HA -0.122 4.461 4.320 0.439 0.000 0.220 169 A C 2.044 179.588 177.584 -0.068 0.000 1.159 169 A CA 1.871 53.888 52.037 -0.033 0.000 0.656 169 A CB -0.550 18.430 19.000 -0.033 0.000 0.800 169 A HN 0.633 nan 8.150 nan 0.000 0.453 170 S N -2.026 113.513 115.700 -0.268 0.000 2.631 170 S HA -0.007 4.727 4.470 0.439 0.000 0.217 170 S C 1.381 175.949 174.600 -0.053 0.000 0.958 170 S CA 0.411 58.516 58.200 -0.158 0.000 0.920 170 S CB -0.756 62.343 63.200 -0.169 0.000 0.776 170 S HN 0.552 nan 8.310 nan 0.000 0.517 171 Y N 3.071 123.365 120.300 -0.010 0.000 2.114 171 Y HA -0.226 4.587 4.550 0.438 0.000 0.282 171 Y C 1.606 177.631 175.900 0.209 0.000 1.165 171 Y CA 2.256 60.516 58.100 0.266 0.000 1.148 171 Y CB -0.522 38.133 38.460 0.325 0.000 0.972 171 Y HN 0.232 nan 8.280 nan 0.000 0.504 172 D N -0.348 120.115 120.400 0.105 0.000 2.117 172 D HA -0.155 4.748 4.640 0.439 0.000 0.197 172 D C 2.299 178.567 176.300 -0.054 0.000 0.987 172 D CA 1.500 55.517 54.000 0.027 0.000 0.829 172 D CB -0.285 40.575 40.800 0.101 0.000 0.961 172 D HN 0.395 nan 8.370 nan 0.000 0.460 173 R N -0.395 120.113 120.500 0.013 0.000 2.073 173 R HA -0.099 4.504 4.340 0.439 0.000 0.234 173 R C 2.285 178.545 176.300 -0.066 0.000 1.134 173 R CA 0.885 57.022 56.100 0.062 0.000 0.952 173 R CB -0.544 29.888 30.300 0.220 0.000 0.850 173 R HN 0.167 nan 8.270 nan 0.000 0.433 174 F N 1.411 121.074 119.950 -0.478 0.000 2.095 174 F HA -0.211 4.581 4.527 0.442 0.000 0.298 174 F C 2.201 177.666 175.800 -0.558 0.000 1.104 174 F CA 1.618 59.017 58.000 -1.003 0.000 1.232 174 F CB -0.454 37.885 39.000 -1.101 0.000 0.987 174 F HN 0.004 nan 8.300 nan 0.000 0.475 175 A N -1.114 121.374 122.820 -0.553 0.000 1.930 175 A HA -0.135 4.449 4.320 0.439 0.000 0.217 175 A C 2.344 179.905 177.584 -0.040 0.000 1.175 175 A CA 1.700 53.553 52.037 -0.307 0.000 0.627 175 A CB -1.313 17.433 19.000 -0.423 0.000 0.815 175 A HN 0.478 nan 8.150 nan 0.000 0.443 176 S N -0.664 114.964 115.700 -0.120 0.000 2.357 176 S HA -0.196 4.538 4.470 0.439 0.000 0.221 176 S C 2.123 176.687 174.600 -0.059 0.000 1.031 176 S CA 1.559 59.732 58.200 -0.046 0.000 0.982 176 S CB -0.361 62.818 63.200 -0.035 0.000 0.853 176 S HN 0.670 nan 8.310 nan 0.000 0.458 177 Q N 0.067 119.787 119.800 -0.133 0.000 2.167 177 Q HA -0.040 4.564 4.340 0.439 0.000 0.202 177 Q C 2.067 177.955 176.000 -0.188 0.000 0.970 177 Q CA 1.104 56.838 55.803 -0.116 0.000 0.855 177 Q CB -0.291 28.415 28.738 -0.054 0.000 0.911 177 Q HN 0.428 nan 8.270 nan 0.000 0.438 178 L N 1.465 122.467 121.223 -0.368 0.000 2.187 178 L HA -0.191 4.413 4.340 0.439 0.000 0.213 178 L C 1.601 178.406 176.870 -0.110 0.000 1.100 178 L CA 1.721 56.318 54.840 -0.405 0.000 0.765 178 L CB -0.189 41.396 42.059 -0.790 0.000 0.904 178 L HN 0.170 nan 8.230 nan 0.000 0.437 179 E N -0.729 119.511 120.200 0.068 0.000 2.268 179 E HA -0.148 4.465 4.350 0.439 0.000 0.195 179 E C 1.951 178.588 176.600 0.062 0.000 0.995 179 E CA 1.113 57.598 56.400 0.141 0.000 0.836 179 E CB -0.109 29.671 29.700 0.133 0.000 0.763 179 E HN 0.606 nan 8.360 nan 0.000 0.491 180 I N 0.551 121.130 120.570 0.015 0.000 3.578 180 I HA -0.091 4.342 4.170 0.439 0.000 0.295 180 I C 2.023 178.147 176.117 0.012 0.000 1.280 180 I CA -0.105 61.207 61.300 0.020 0.000 1.347 180 I CB 0.093 38.100 38.000 0.013 0.000 1.051 180 I HN 0.081 nan 8.210 nan 0.000 0.460 181 L N 2.767 123.975 121.223 -0.025 0.000 2.012 181 L HA -0.067 4.536 4.340 0.439 0.000 0.210 181 L C -0.528 176.345 176.870 0.005 0.000 1.073 181 L CA 2.462 57.277 54.840 -0.041 0.000 0.748 181 L CB -1.430 40.559 42.059 -0.117 0.000 0.891 181 L HN 0.075 nan 8.230 nan 0.000 0.431 182 P HA -0.159 nan 4.420 nan 0.000 0.215 182 P C 1.547 178.972 177.300 0.208 0.000 1.153 182 P CA 2.022 65.200 63.100 0.128 0.000 0.853 182 P CB -0.226 31.543 31.700 0.114 0.000 0.788 183 A N -0.411 122.494 122.820 0.140 0.000 1.933 183 A HA -0.224 4.360 4.320 0.439 0.000 0.218 183 A C 2.191 179.840 177.584 0.108 0.000 1.175 183 A CA 1.713 53.832 52.037 0.136 0.000 0.628 183 A CB -1.345 17.712 19.000 0.095 0.000 0.814 183 A HN 0.150 nan 8.150 nan 0.000 0.444 184 N N 0.026 118.770 118.700 0.074 0.000 2.216 184 N HA -0.045 4.958 4.740 0.439 0.000 0.183 184 N C 1.701 177.232 175.510 0.035 0.000 1.017 184 N CA 1.228 54.309 53.050 0.052 0.000 0.861 184 N CB -0.317 38.191 38.487 0.035 0.000 0.986 184 N HN 0.503 nan 8.380 nan 0.000 0.428 185 L N 0.586 121.829 121.223 0.033 0.000 2.083 185 L HA -0.136 4.467 4.340 0.439 0.000 0.209 185 L C 2.339 179.173 176.870 -0.060 0.000 1.083 185 L CA 0.509 55.334 54.840 -0.026 0.000 0.752 185 L CB -0.394 41.667 42.059 0.004 0.000 0.899 185 L HN 0.125 nan 8.230 nan 0.000 0.433 186 L N 0.164 121.413 121.223 0.043 0.000 2.046 186 L HA -0.203 4.400 4.340 0.439 0.000 0.208 186 L C 2.474 179.322 176.870 -0.037 0.000 1.077 186 L CA 1.824 56.650 54.840 -0.025 0.000 0.747 186 L CB -0.520 41.641 42.059 0.170 0.000 0.896 186 L HN 0.092 nan 8.230 nan 0.000 0.432 187 K N -0.630 119.784 120.400 0.023 0.000 2.097 187 K HA -0.085 4.498 4.320 0.439 0.000 0.206 187 K C 2.082 178.711 176.600 0.049 0.000 1.049 187 K CA 1.222 57.532 56.287 0.039 0.000 0.933 187 K CB -0.351 32.186 32.500 0.061 0.000 0.717 187 K HN 0.485 nan 8.250 nan 0.000 0.442 188 A N 1.990 124.826 122.820 0.028 0.000 1.902 188 A HA -0.209 4.374 4.320 0.439 0.000 0.217 188 A C 1.886 179.453 177.584 -0.028 0.000 1.181 188 A CA 1.551 53.608 52.037 0.033 0.000 0.623 188 A CB -0.313 18.557 19.000 -0.217 0.000 0.818 188 A HN 0.196 nan 8.150 nan 0.000 0.443 189 K N -0.469 119.848 120.400 -0.138 0.000 2.044 189 K HA -0.240 4.344 4.320 0.439 0.000 0.210 189 K C 2.327 178.891 176.600 -0.060 0.000 1.049 189 K CA 1.974 58.161 56.287 -0.166 0.000 0.927 189 K CB -0.258 31.981 32.500 -0.436 0.000 0.713 189 K HN 0.642 nan 8.250 nan 0.000 0.443 190 Q N 0.579 120.347 119.800 -0.054 0.000 2.079 190 Q HA -0.157 4.447 4.340 0.439 0.000 0.200 190 Q C 2.126 178.156 176.000 0.051 0.000 0.974 190 Q CA 1.319 57.117 55.803 -0.009 0.000 0.840 190 Q CB -0.044 28.696 28.738 0.002 0.000 0.898 190 Q HN 0.229 nan 8.270 nan 0.000 0.430 191 K N 0.162 120.632 120.400 0.116 0.000 2.057 191 K HA -0.163 4.421 4.320 0.439 0.000 0.206 191 K C 1.730 178.463 176.600 0.222 0.000 1.050 191 K CA 1.085 57.469 56.287 0.162 0.000 0.935 191 K CB -0.081 32.555 32.500 0.227 0.000 0.715 191 K HN 0.126 nan 8.250 nan 0.000 0.439 192 F N 1.922 121.938 119.950 0.109 0.000 2.456 192 F HA -0.030 4.762 4.527 0.441 0.000 0.298 192 F C 1.558 177.347 175.800 -0.019 0.000 1.104 192 F CA 1.035 59.081 58.000 0.077 0.000 1.435 192 F CB -0.269 38.746 39.000 0.025 0.000 1.078 192 F HN 0.139 nan 8.300 nan 0.000 0.546 193 D N 0.587 120.941 120.400 -0.077 0.000 2.133 193 D HA -0.194 4.710 4.640 0.439 0.000 0.192 193 D C -0.595 175.477 176.300 -0.381 0.000 1.001 193 D CA 1.826 55.705 54.000 -0.202 0.000 0.844 193 D CB -1.050 39.727 40.800 -0.037 0.000 0.944 193 D HN 0.183 nan 8.370 nan 0.000 0.447 194 P HA -0.136 nan 4.420 nan 0.000 0.217 194 P C 1.197 178.300 177.300 -0.328 0.000 1.150 194 P CA 1.269 64.225 63.100 -0.240 0.000 0.832 194 P CB -0.130 31.496 31.700 -0.122 0.000 0.787 195 Q N -0.324 119.242 119.800 -0.390 0.000 2.119 195 Q HA -0.141 4.463 4.340 0.439 0.000 0.201 195 Q C 2.022 177.656 176.000 -0.611 0.000 0.972 195 Q CA 1.567 57.127 55.803 -0.405 0.000 0.847 195 Q CB -0.614 27.970 28.738 -0.257 0.000 0.903 195 Q HN 0.071 nan 8.270 nan 0.000 0.433 196 A N 0.877 123.042 122.820 -1.093 0.000 1.908 196 A HA -0.276 4.308 4.320 0.439 0.000 0.218 196 A C 1.700 178.979 177.584 -0.508 0.000 1.181 196 A CA 2.046 53.597 52.037 -0.810 0.000 0.627 196 A CB -0.930 17.631 19.000 -0.733 0.000 0.818 196 A HN 0.619 nan 8.150 nan 0.000 0.445 197 D N -0.721 119.232 120.400 -0.745 0.000 2.117 197 D HA -0.009 4.895 4.640 0.439 0.000 0.197 197 D C 2.097 178.320 176.300 -0.128 0.000 0.987 197 D CA 1.535 55.300 54.000 -0.391 0.000 0.829 197 D CB -0.170 40.456 40.800 -0.291 0.000 0.961 197 D HN 0.369 nan 8.370 nan 0.000 0.460 198 A N 0.082 122.791 122.820 -0.185 0.000 1.902 198 A HA -0.137 4.446 4.320 0.439 0.000 0.217 198 A C 2.322 179.832 177.584 -0.124 0.000 1.181 198 A CA 1.214 53.164 52.037 -0.145 0.000 0.623 198 A CB -0.826 18.099 19.000 -0.125 0.000 0.818 198 A HN 0.357 nan 8.150 nan 0.000 0.443 199 I N -0.235 120.306 120.570 -0.049 0.000 2.142 199 I HA -0.296 4.138 4.170 0.439 0.000 0.240 199 I C 2.988 179.139 176.117 0.056 0.000 1.078 199 I CA 1.218 62.592 61.300 0.124 0.000 1.343 199 I CB -0.375 37.772 38.000 0.245 0.000 1.046 199 I HN 0.352 nan 8.210 nan 0.000 0.405 200 A N -0.342 122.445 122.820 -0.055 0.000 1.902 200 A HA -0.238 4.346 4.320 0.439 0.000 0.217 200 A C 2.486 179.892 177.584 -0.297 0.000 1.181 200 A CA 2.155 53.976 52.037 -0.359 0.000 0.623 200 A CB -0.845 18.101 19.000 -0.090 0.000 0.818 200 A HN 0.407 nan 8.150 nan 0.000 0.443 201 S N -0.671 114.799 115.700 -0.384 0.000 2.370 201 S HA -0.229 4.505 4.470 0.439 0.000 0.226 201 S C 2.229 176.609 174.600 -0.367 0.000 1.033 201 S CA 1.753 59.516 58.200 -0.728 0.000 1.011 201 S CB -0.350 62.448 63.200 -0.671 0.000 0.852 201 S HN 0.633 nan 8.310 nan 0.000 0.457 202 R N -1.403 118.857 120.500 -0.401 0.000 2.090 202 R HA -0.014 4.589 4.340 0.439 0.000 0.228 202 R C 0.996 176.912 176.300 -0.641 0.000 1.110 202 R CA 1.527 57.265 56.100 -0.604 0.000 0.973 202 R CB -0.153 29.607 30.300 -0.901 0.000 0.869 202 R HN 0.537 nan 8.270 nan 0.000 0.440 203 Y N -0.990 119.259 120.300 -0.085 0.000 2.481 203 Y HA 0.120 4.934 4.550 0.440 0.000 0.247 203 Y C 1.369 177.276 175.900 0.012 0.000 1.151 203 Y CA -0.028 58.071 58.100 -0.000 0.000 1.238 203 Y CB 0.100 38.657 38.460 0.162 0.000 1.179 203 Y HN 0.339 nan 8.280 nan 0.000 0.524 204 H N -2.277 116.745 119.070 -0.079 0.000 2.456 204 H HA -0.013 4.807 4.556 0.439 0.000 0.296 204 H C 1.053 176.481 175.328 0.167 0.000 1.079 204 H CA 1.720 57.761 56.048 -0.011 0.000 1.322 204 H CB -0.083 29.610 29.762 -0.115 0.000 1.388 204 H HN -0.032 nan 8.280 nan 0.000 0.538 205 N N 0.462 118.871 118.700 -0.485 0.000 2.280 205 N HA 0.002 5.006 4.740 0.439 0.000 0.192 205 N C -0.046 175.453 175.510 -0.019 0.000 1.109 205 N CA 0.362 53.257 53.050 -0.259 0.000 0.855 205 N CB 0.399 38.652 38.487 -0.390 0.000 0.974 205 N HN 0.336 nan 8.380 nan 0.000 0.482 206 S N 1.301 117.058 115.700 0.094 0.000 2.549 206 S HA -0.015 4.718 4.470 0.439 0.000 0.283 206 S C 0.974 175.674 174.600 0.167 0.000 1.320 206 S CA -0.474 57.824 58.200 0.165 0.000 1.058 206 S CB 0.714 64.069 63.200 0.259 0.000 0.882 206 S HN 0.289 nan 8.310 nan 0.000 0.498 207 D N 3.059 123.556 120.400 0.162 0.000 2.355 207 D HA 0.077 4.980 4.640 0.439 0.000 0.218 207 D C 0.166 176.620 176.300 0.256 0.000 1.004 207 D CA 0.551 54.652 54.000 0.169 0.000 0.880 207 D CB -0.160 40.715 40.800 0.126 0.000 0.911 207 D HN 0.544 nan 8.370 nan 0.000 0.528 212 V N 3.335 123.321 119.914 0.120 0.000 2.588 212 V HA 1.048 5.432 4.120 0.439 0.000 0.304 212 V C 0.168 176.351 176.094 0.149 0.000 1.042 212 V CA -0.395 61.972 62.300 0.113 0.000 0.877 212 V CB 1.420 33.168 31.823 -0.125 0.000 0.996 212 V HN 0.823 nan 8.190 nan 0.000 0.425 213 G N 1.815 110.772 108.800 0.262 0.000 2.338 213 G HA2 0.716 4.939 3.960 0.439 0.000 0.295 213 G HA3 0.716 4.939 3.960 0.439 0.000 0.295 213 G C -0.736 174.398 174.900 0.390 0.000 1.461 213 G CA 0.233 45.483 45.100 0.249 0.000 0.817 213 G HN 1.227 nan 8.290 nan 0.000 0.556 214 G N -1.846 107.138 108.800 0.305 0.000 2.606 214 G HA2 0.905 5.129 3.960 0.439 0.000 0.300 214 G HA3 0.905 5.129 3.960 0.439 0.000 0.300 214 G C 0.477 175.513 174.900 0.226 0.000 1.360 214 G CA 1.479 46.753 45.100 0.291 0.000 0.783 214 G HN 2.460 nan 8.290 nan 0.000 0.484 215 A N -0.579 122.338 122.820 0.162 0.000 5.391 215 A HA -0.096 4.488 4.320 0.439 0.000 0.315 215 A C 1.228 178.888 177.584 0.126 0.000 1.874 215 A CA 2.104 54.214 52.037 0.121 0.000 0.714 215 A CB -1.968 17.110 19.000 0.129 0.000 1.335 215 A HN 2.180 nan 8.150 nan 0.000 0.382 219 G N 1.951 110.694 108.800 -0.095 0.000 2.469 219 G HA2 -0.291 3.933 3.960 0.439 0.000 0.219 219 G HA3 -0.291 3.933 3.960 0.439 0.000 0.219 219 G C 1.171 176.009 174.900 -0.102 0.000 1.150 219 G CA 1.583 46.586 45.100 -0.163 0.000 0.763 219 G HN 0.249 nan 8.290 nan 0.000 0.561 220 E N 0.295 120.487 120.200 -0.014 0.000 2.085 220 E HA -0.101 4.512 4.350 0.439 0.000 0.194 220 E C 2.890 179.455 176.600 -0.058 0.000 0.994 220 E CA 0.939 57.340 56.400 0.002 0.000 0.801 220 E CB -0.637 29.077 29.700 0.024 0.000 0.743 220 E HN 0.337 nan 8.360 nan 0.000 0.453 221 V N 0.663 120.504 119.914 -0.122 0.000 2.358 221 V HA -0.250 4.133 4.120 0.439 0.000 0.246 221 V C 2.218 178.090 176.094 -0.371 0.000 1.047 221 V CA 1.739 63.948 62.300 -0.152 0.000 1.035 221 V CB -0.683 31.081 31.823 -0.099 0.000 0.658 221 V HN 0.227 nan 8.190 nan 0.000 0.452 222 Y N 0.379 120.200 120.300 -0.798 0.000 2.128 222 Y HA -0.261 4.559 4.550 0.450 0.000 0.284 222 Y C 2.313 177.978 175.900 -0.392 0.000 1.154 222 Y CA 2.136 59.798 58.100 -0.730 0.000 1.149 222 Y CB -0.100 37.843 38.460 -0.862 0.000 0.976 222 Y HN 0.188 nan 8.280 nan 0.000 0.505 223 L N -1.399 119.730 121.223 -0.156 0.000 2.023 223 L HA -0.157 4.447 4.340 0.439 0.000 0.205 223 L C 2.281 179.006 176.870 -0.242 0.000 1.073 223 L CA 1.542 56.293 54.840 -0.149 0.000 0.745 223 L CB -0.643 41.401 42.059 -0.026 0.000 0.900 223 L HN 0.295 nan 8.230 nan 0.000 0.435 224 F N 0.589 120.326 119.950 -0.354 0.000 2.102 224 F HA -0.122 4.668 4.527 0.438 0.000 0.298 224 F C 1.858 177.274 175.800 -0.640 0.000 1.105 224 F CA 0.732 58.450 58.000 -0.469 0.000 1.239 224 F CB -0.396 38.290 39.000 -0.523 0.000 0.991 224 F HN 0.018 nan 8.300 nan 0.000 0.474 228 I N 0.815 121.094 120.570 -0.485 0.000 3.341 228 I HA 0.162 4.596 4.170 0.439 0.000 0.243 228 I C 2.206 177.958 176.117 -0.608 0.000 1.094 228 I CA 0.985 61.955 61.300 -0.551 0.000 1.507 228 I CB -1.386 36.167 38.000 -0.746 0.000 1.441 228 I HN 0.182 nan 8.210 nan 0.000 0.465 229 L N 0.858 121.557 121.223 -0.874 0.000 1.994 229 L HA -0.187 4.417 4.340 0.439 0.000 0.208 229 L C 2.603 179.254 176.870 -0.365 0.000 1.071 229 L CA 1.675 56.106 54.840 -0.681 0.000 0.745 229 L CB -0.471 41.106 42.059 -0.803 0.000 0.892 229 L HN 0.302 nan 8.230 nan 0.000 0.431 230 E N -0.302 119.705 120.200 -0.321 0.000 2.016 230 E HA -0.149 4.465 4.350 0.439 0.000 0.190 230 E C 1.078 177.657 176.600 -0.035 0.000 0.985 230 E CA 0.406 56.719 56.400 -0.146 0.000 0.802 230 E CB 0.009 29.614 29.700 -0.159 0.000 0.762 230 E HN 0.394 nan 8.360 nan 0.000 0.448 234 W N 1.959 123.096 121.300 -0.272 0.000 5.538 234 W HA -0.217 4.706 4.660 0.438 0.000 0.377 234 W C -0.227 176.212 176.519 -0.133 0.000 1.406 234 W CA 0.754 57.978 57.345 -0.203 0.000 0.940 234 W CB -1.991 27.329 29.460 -0.235 0.000 2.536 234 W HN -0.088 nan 8.180 nan 0.000 1.504 235 K N 0.729 121.160 120.400 0.053 0.000 2.185 235 K HA 0.480 5.064 4.320 0.439 0.000 0.269 235 K C 0.797 177.408 176.600 0.018 0.000 0.987 235 K CA -0.941 55.373 56.287 0.044 0.000 0.865 235 K CB 1.044 33.546 32.500 0.003 0.000 1.090 235 K HN 0.040 nan 8.250 nan 0.000 0.450 236 R N 1.079 121.622 120.500 0.071 0.000 2.298 236 R HA 0.176 4.780 4.340 0.439 0.000 0.310 236 R C 0.483 176.815 176.300 0.054 0.000 1.068 236 R CA -0.057 56.092 56.100 0.082 0.000 0.957 236 R CB 0.535 30.931 30.300 0.160 0.000 1.003 236 R HN 0.714 nan 8.270 nan 0.000 0.454 237 T N -0.252 114.304 114.554 0.004 0.000 2.916 237 T HA 0.544 5.157 4.350 0.439 0.000 0.292 237 T C -0.584 174.117 174.700 0.001 0.000 1.055 237 T CA -1.157 60.921 62.100 -0.036 0.000 1.009 237 T CB 2.006 70.824 68.868 -0.083 0.000 1.118 237 T HN 0.423 nan 8.240 nan 0.000 0.497 238 R N 2.573 123.062 120.500 -0.019 0.000 2.407 238 R HA 0.509 5.112 4.340 0.439 0.000 0.298 238 R C -2.915 173.490 176.300 0.174 0.000 1.166 238 R CA -2.299 53.865 56.100 0.105 0.000 1.006 238 R CB 0.946 31.348 30.300 0.170 0.000 1.145 238 R HN 0.529 nan 8.270 nan 0.000 0.538 239 P HA 0.260 nan 4.420 nan 0.000 0.286 239 P C -1.172 176.407 177.300 0.465 0.000 1.269 239 P CA -0.407 62.876 63.100 0.306 0.000 0.787 239 P CB 1.822 33.614 31.700 0.153 0.000 0.920 240 V N 2.570 122.793 119.914 0.515 0.000 2.932 240 V HA 0.431 4.814 4.120 0.439 0.000 0.307 240 V C -0.255 176.067 176.094 0.381 0.000 1.147 240 V CA -0.589 61.945 62.300 0.391 0.000 0.951 240 V CB 2.406 34.394 31.823 0.275 0.000 1.031 240 V HN 0.753 nan 8.190 nan 0.000 0.426 241 S N 4.077 119.824 115.700 0.078 0.000 2.585 241 S HA 0.233 4.966 4.470 0.439 0.000 0.273 241 S C 1.194 175.872 174.600 0.130 0.000 1.339 241 S CA 0.412 58.641 58.200 0.048 0.000 1.028 241 S CB 1.386 64.457 63.200 -0.215 0.000 0.906 241 S HN 0.979 nan 8.310 nan 0.000 0.528 242 S N 2.231 118.011 115.700 0.133 0.000 2.370 242 S HA -0.127 4.607 4.470 0.439 0.000 0.226 242 S C 2.263 176.980 174.600 0.194 0.000 1.033 242 S CA 1.321 59.590 58.200 0.114 0.000 1.011 242 S CB -1.077 62.188 63.200 0.109 0.000 0.852 242 S HN 0.956 nan 8.310 nan 0.000 0.457 243 A N 1.532 124.453 122.820 0.169 0.000 1.902 243 A HA -0.088 4.495 4.320 0.439 0.000 0.217 243 A C 2.022 179.780 177.584 0.291 0.000 1.181 243 A CA 1.176 53.343 52.037 0.217 0.000 0.623 243 A CB -0.330 18.745 19.000 0.125 0.000 0.818 243 A HN 0.342 nan 8.150 nan 0.000 0.443 244 E N -1.262 119.054 120.200 0.192 0.000 2.435 244 E HA -0.027 4.587 4.350 0.439 0.000 0.195 244 E C 1.457 178.148 176.600 0.152 0.000 1.029 244 E CA 0.111 56.638 56.400 0.211 0.000 0.865 244 E CB -0.259 29.478 29.700 0.061 0.000 0.833 244 E HN 0.694 nan 8.360 nan 0.000 0.510 245 F N 0.817 120.718 119.950 -0.081 0.000 2.154 245 F HA -0.241 4.549 4.527 0.437 0.000 0.301 245 F C 1.515 177.035 175.800 -0.467 0.000 1.087 245 F CA 1.320 59.145 58.000 -0.293 0.000 1.274 245 F CB -0.202 38.524 39.000 -0.457 0.000 1.009 245 F HN -0.093 nan 8.300 nan 0.000 0.485 246 F N -0.763 119.066 119.950 -0.201 0.000 2.802 246 F HA -0.001 4.788 4.527 0.437 0.000 0.300 246 F C 1.516 176.893 175.800 -0.705 0.000 1.168 246 F CA 0.570 58.267 58.000 -0.505 0.000 1.433 246 F CB -0.560 38.184 39.000 -0.427 0.000 1.115 246 F HN 0.123 nan 8.300 nan 0.000 0.582 247 H N -1.516 117.521 119.070 -0.056 0.000 2.512 247 H HA 0.473 5.294 4.556 0.441 0.000 0.276 247 H C 1.622 176.897 175.328 -0.088 0.000 1.126 247 H CA 0.724 56.746 56.048 -0.043 0.000 1.060 247 H CB 0.573 30.330 29.762 -0.009 0.000 1.646 247 H HN 0.329 nan 8.280 nan 0.000 0.571 248 G N -0.050 108.670 108.800 -0.134 0.000 3.685 248 G HA2 -0.168 4.056 3.960 0.439 0.000 0.215 248 G HA3 -0.168 4.056 3.960 0.439 0.000 0.215 248 G C 1.405 176.181 174.900 -0.206 0.000 0.987 248 G CA 0.104 45.127 45.100 -0.128 0.000 0.884 248 G HN 0.324 nan 8.290 nan 0.000 0.406 249 A N 1.525 124.184 122.820 -0.268 0.000 2.019 249 A HA 0.227 4.811 4.320 0.439 0.000 0.219 249 A C 2.445 179.738 177.584 -0.484 0.000 1.164 249 A CA 1.902 53.781 52.037 -0.263 0.000 0.644 249 A CB -0.623 18.294 19.000 -0.139 0.000 0.805 249 A HN 1.375 nan 8.150 nan 0.000 0.449 250 L N -2.463 118.180 121.223 -0.966 0.000 2.129 250 L HA -0.162 4.441 4.340 0.439 0.000 0.212 250 L C 1.775 178.495 176.870 -0.249 0.000 1.087 250 L CA 2.033 56.259 54.840 -1.023 0.000 0.757 250 L CB -0.776 40.562 42.059 -1.203 0.000 0.896 250 L HN 0.174 nan 8.230 nan 0.000 0.434 251 E N 1.034 121.130 120.200 -0.174 0.000 2.265 251 E HA -0.111 4.503 4.350 0.439 0.000 0.196 251 E C 2.273 178.876 176.600 0.005 0.000 0.996 251 E CA 1.142 57.520 56.400 -0.037 0.000 0.832 251 E CB -0.168 29.507 29.700 -0.042 0.000 0.756 251 E HN 0.676 nan 8.360 nan 0.000 0.491 252 L N 0.292 121.518 121.223 0.005 0.000 2.418 252 L HA 0.007 4.611 4.340 0.439 0.000 0.218 252 L C 1.045 177.985 176.870 0.117 0.000 1.125 252 L CA -0.235 54.638 54.840 0.054 0.000 0.835 252 L CB -0.056 42.057 42.059 0.090 0.000 0.953 252 L HN 0.068 nan 8.230 nan 0.000 0.454 253 L N 1.314 122.631 121.223 0.157 0.000 2.397 253 L HA 0.181 4.785 4.340 0.439 0.000 0.271 253 L C 0.175 177.121 176.870 0.127 0.000 1.148 253 L CA 0.401 55.362 54.840 0.201 0.000 0.825 253 L CB 0.427 42.683 42.059 0.329 0.000 1.117 253 L HN 0.238 nan 8.230 nan 0.000 0.456 254 E N 2.585 122.843 120.200 0.098 0.000 2.449 254 E HA 0.331 4.944 4.350 0.439 0.000 0.278 254 E C -0.352 176.276 176.600 0.046 0.000 1.059 254 E CA -0.906 55.528 56.400 0.055 0.000 0.854 254 E CB 0.611 30.339 29.700 0.047 0.000 1.465 254 E HN 0.163 nan 8.360 nan 0.000 0.462 255 K N 0.608 121.025 120.400 0.028 0.000 2.074 255 K HA -0.149 4.435 4.320 0.439 0.000 0.209 255 K C 1.093 177.719 176.600 0.043 0.000 1.048 255 K CA 2.223 58.525 56.287 0.023 0.000 0.926 255 K CB -0.345 32.163 32.500 0.013 0.000 0.713 255 K HN 0.659 nan 8.250 nan 0.000 0.444 256 D N -0.356 120.077 120.400 0.055 0.000 2.342 256 D HA -0.001 4.903 4.640 0.439 0.000 0.221 256 D C 0.084 176.446 176.300 0.104 0.000 1.101 256 D CA -0.201 53.844 54.000 0.075 0.000 0.837 256 D CB -0.092 40.746 40.800 0.063 0.000 0.938 256 D HN -0.238 nan 8.370 nan 0.000 0.508 257 V N 1.893 121.868 119.914 0.102 0.000 2.406 257 V HA 0.303 4.686 4.120 0.439 0.000 0.272 257 V C -2.200 173.924 176.094 0.050 0.000 1.043 257 V CA -1.673 60.705 62.300 0.129 0.000 0.915 257 V CB 1.426 33.355 31.823 0.177 0.000 0.988 257 V HN -0.016 nan 8.190 nan 0.000 0.466 258 P HA 0.280 nan 4.420 nan 0.000 0.271 258 P C -0.785 176.354 177.300 -0.268 0.000 1.220 258 P CA -0.068 62.888 63.100 -0.241 0.000 0.768 258 P CB 0.643 32.071 31.700 -0.452 0.000 0.848 259 L N 4.367 125.406 121.223 -0.306 0.000 2.406 259 L HA 0.529 5.133 4.340 0.439 0.000 0.272 259 L C -1.341 175.253 176.870 -0.460 0.000 0.980 259 L CA -0.840 53.801 54.840 -0.330 0.000 0.831 259 L CB 1.044 42.995 42.059 -0.179 0.000 1.253 259 L HN 0.142 nan 8.230 nan 0.000 0.406 260 I N 5.909 126.051 120.570 -0.713 0.000 2.355 260 I HA 0.330 4.763 4.170 0.439 0.000 0.288 260 I C -0.585 175.200 176.117 -0.553 0.000 0.999 260 I CA -0.262 60.553 61.300 -0.808 0.000 1.163 260 I CB 1.577 38.638 38.000 -1.564 0.000 1.316 260 I HN 0.405 nan 8.210 nan 0.000 0.454 261 L N 8.307 129.345 121.223 -0.310 0.000 2.272 261 L HA 0.582 5.186 4.340 0.439 0.000 0.289 261 L C -0.638 176.183 176.870 -0.082 0.000 1.032 261 L CA -0.232 54.509 54.840 -0.166 0.000 0.810 261 L CB 1.228 43.205 42.059 -0.137 0.000 1.205 261 L HN 0.336 nan 8.230 nan 0.000 0.422 262 V N 5.926 125.838 119.914 -0.003 0.000 2.350 262 V HA 0.385 4.769 4.120 0.439 0.000 0.276 262 V C 0.176 176.301 176.094 0.052 0.000 1.028 262 V CA -0.696 61.627 62.300 0.039 0.000 0.860 262 V CB 0.921 32.801 31.823 0.095 0.000 0.990 262 V HN 0.697 nan 8.190 nan 0.000 0.453 263 K N 3.162 123.587 120.400 0.042 0.000 2.118 263 K HA 0.644 5.227 4.320 0.439 0.000 0.267 263 K C 0.546 177.194 176.600 0.080 0.000 0.991 263 K CA -0.313 56.010 56.287 0.059 0.000 0.916 263 K CB 1.732 34.261 32.500 0.047 0.000 1.041 263 K HN 0.801 nan 8.250 nan 0.000 0.455 264 G N 0.626 109.488 108.800 0.104 0.000 2.511 264 G HA2 0.162 4.386 3.960 0.439 0.000 0.316 264 G HA3 0.162 4.386 3.960 0.439 0.000 0.316 264 G C -0.303 174.680 174.900 0.138 0.000 1.210 264 G CA -0.445 44.739 45.100 0.140 0.000 0.969 264 G HN 0.696 nan 8.290 nan 0.000 0.492 265 E N -0.540 119.774 120.200 0.190 0.000 2.624 265 E HA 0.221 4.834 4.350 0.439 0.000 0.210 265 E C 1.038 177.758 176.600 0.200 0.000 0.997 265 E CA -0.314 56.192 56.400 0.177 0.000 0.999 265 E CB 1.066 30.877 29.700 0.185 0.000 1.040 265 E HN 0.477 nan 8.360 nan 0.000 0.469 266 G N 0.730 109.663 108.800 0.222 0.000 2.736 266 G HA2 0.112 4.336 3.960 0.439 0.000 0.229 266 G HA3 0.112 4.336 3.960 0.439 0.000 0.229 266 G C 0.520 175.414 174.900 -0.010 0.000 1.380 266 G CA -0.390 44.771 45.100 0.102 0.000 1.040 266 G HN -0.079 nan 8.290 nan 0.000 0.568 267 K N -1.289 119.059 120.400 -0.088 0.000 2.365 267 K HA 0.010 4.594 4.320 0.439 0.000 0.199 267 K C 1.669 178.269 176.600 -0.001 0.000 1.045 267 K CA 0.447 56.691 56.287 -0.071 0.000 0.962 267 K CB -0.074 32.361 32.500 -0.109 0.000 0.759 267 K HN 0.259 nan 8.250 nan 0.000 0.469 268 C N 0.553 119.882 119.300 0.048 0.000 2.673 268 C HA 0.163 4.887 4.460 0.439 0.000 0.274 268 C C 2.162 177.195 174.990 0.071 0.000 1.276 268 C CA -0.543 58.514 59.018 0.065 0.000 1.701 268 C CB -1.087 26.706 27.740 0.090 0.000 1.836 268 C HN 0.429 nan 8.230 nan 0.000 0.596 269 R N 1.930 122.469 120.500 0.065 0.000 2.117 269 R HA -0.178 4.426 4.340 0.439 0.000 0.243 269 R C 2.165 178.495 176.300 0.051 0.000 1.143 269 R CA 1.872 58.010 56.100 0.063 0.000 0.968 269 R CB -0.243 30.089 30.300 0.053 0.000 0.863 269 R HN 0.500 nan 8.270 nan 0.000 0.444 270 A N 0.922 123.764 122.820 0.037 0.000 1.978 270 A HA -0.136 4.447 4.320 0.439 0.000 0.220 270 A C 2.148 179.760 177.584 0.047 0.000 1.170 270 A CA 1.240 53.296 52.037 0.031 0.000 0.636 270 A CB -0.455 18.555 19.000 0.015 0.000 0.810 270 A HN 0.356 nan 8.150 nan 0.000 0.448 271 L N -0.431 120.830 121.223 0.062 0.000 2.046 271 L HA -0.187 4.417 4.340 0.439 0.000 0.208 271 L C 2.017 178.958 176.870 0.119 0.000 1.077 271 L CA 1.409 56.307 54.840 0.095 0.000 0.747 271 L CB -0.730 41.391 42.059 0.103 0.000 0.896 271 L HN 0.328 nan 8.230 nan 0.000 0.432 272 D N 0.132 120.587 120.400 0.091 0.000 2.117 272 D HA -0.177 4.726 4.640 0.439 0.000 0.197 272 D C 2.036 178.375 176.300 0.065 0.000 0.987 272 D CA 1.142 55.186 54.000 0.072 0.000 0.829 272 D CB -0.120 40.718 40.800 0.064 0.000 0.961 272 D HN 0.439 nan 8.370 nan 0.000 0.460 273 E N 0.504 120.742 120.200 0.064 0.000 2.150 273 E HA -0.121 4.492 4.350 0.439 0.000 0.193 273 E C 2.157 178.809 176.600 0.085 0.000 0.985 273 E CA 0.188 56.622 56.400 0.058 0.000 0.814 273 E CB 0.055 29.780 29.700 0.041 0.000 0.752 273 E HN 0.173 nan 8.360 nan 0.000 0.466 274 R N 0.931 121.494 120.500 0.105 0.000 2.081 274 R HA -0.142 4.462 4.340 0.439 0.000 0.235 274 R C 2.254 178.757 176.300 0.337 0.000 1.131 274 R CA 1.160 57.342 56.100 0.138 0.000 0.960 274 R CB -0.102 30.210 30.300 0.020 0.000 0.856 274 R HN 0.021 nan 8.270 nan 0.000 0.436 275 V N 1.055 121.160 119.914 0.319 0.000 2.343 275 V HA -0.244 4.140 4.120 0.439 0.000 0.247 275 V C 2.304 178.459 176.094 0.100 0.000 1.051 275 V CA 2.207 64.587 62.300 0.133 0.000 1.036 275 V CB -0.605 31.078 31.823 -0.234 0.000 0.654 275 V HN 0.476 nan 8.190 nan 0.000 0.451 276 E N 0.191 120.429 120.200 0.064 0.000 2.058 276 E HA -0.259 4.354 4.350 0.439 0.000 0.194 276 E C 2.483 179.135 176.600 0.086 0.000 0.997 276 E CA 1.517 57.942 56.400 0.042 0.000 0.801 276 E CB -0.061 29.655 29.700 0.027 0.000 0.746 276 E HN 0.517 nan 8.360 nan 0.000 0.450 277 R N -0.625 119.951 120.500 0.127 0.000 2.075 277 R HA -0.128 4.476 4.340 0.439 0.000 0.232 277 R C 2.351 178.757 176.300 0.176 0.000 1.126 277 R CA 1.394 57.568 56.100 0.123 0.000 0.963 277 R CB -0.430 29.938 30.300 0.113 0.000 0.858 277 R HN 0.254 nan 8.270 nan 0.000 0.435 278 F N 1.371 121.407 119.950 0.143 0.000 2.113 278 F HA -0.135 4.657 4.527 0.441 0.000 0.297 278 F C 2.293 178.168 175.800 0.125 0.000 1.103 278 F CA 1.495 59.612 58.000 0.195 0.000 1.248 278 F CB -0.350 38.905 39.000 0.425 0.000 0.999 278 F HN -0.030 nan 8.300 nan 0.000 0.475 279 A N -0.633 122.326 122.820 0.232 0.000 1.933 279 A HA -0.154 4.430 4.320 0.439 0.000 0.218 279 A C 2.316 179.882 177.584 -0.029 0.000 1.175 279 A CA 1.871 53.950 52.037 0.070 0.000 0.628 279 A CB -1.260 17.762 19.000 0.036 0.000 0.814 279 A HN 0.430 nan 8.150 nan 0.000 0.444 280 S N -0.372 115.322 115.700 -0.010 0.000 2.419 280 S HA -0.142 4.592 4.470 0.439 0.000 0.235 280 S C 1.819 176.388 174.600 -0.051 0.000 1.019 280 S CA 1.633 59.819 58.200 -0.022 0.000 0.982 280 S CB -0.172 63.026 63.200 -0.003 0.000 0.789 280 S HN 0.656 nan 8.310 nan 0.000 0.490 281 K N -0.020 120.322 120.400 -0.096 0.000 2.305 281 K HA 0.172 4.756 4.320 0.439 0.000 0.199 281 K C 1.203 177.709 176.600 -0.158 0.000 1.047 281 K CA 0.542 56.754 56.287 -0.124 0.000 0.976 281 K CB 0.139 32.546 32.500 -0.155 0.000 0.765 281 K HN 0.288 nan 8.250 nan 0.000 0.474 282 I N -0.345 120.100 120.570 -0.208 0.000 3.300 282 I HA -0.004 4.430 4.170 0.439 0.000 0.279 282 I C 1.144 177.216 176.117 -0.075 0.000 1.172 282 I CA 0.692 61.879 61.300 -0.189 0.000 1.431 282 I CB 0.055 37.852 38.000 -0.338 0.000 1.240 282 I HN -0.088 nan 8.210 nan 0.000 0.453 283 T N 0.530 115.056 114.554 -0.046 0.000 2.888 283 T HA 0.237 4.851 4.350 0.439 0.000 0.284 283 T C 0.282 174.981 174.700 -0.002 0.000 1.017 283 T CA -0.411 61.686 62.100 -0.005 0.000 1.022 283 T CB 1.470 70.347 68.868 0.015 0.000 1.013 283 T HN -0.030 nan 8.240 nan 0.000 0.465 284 D N 2.562 122.972 120.400 0.017 0.000 2.340 284 D HA 0.136 5.039 4.640 0.439 0.000 0.220 284 D C 0.299 176.633 176.300 0.057 0.000 1.039 284 D CA 0.358 54.374 54.000 0.027 0.000 0.866 284 D CB 0.215 41.031 40.800 0.026 0.000 0.913 284 D HN 0.461 nan 8.370 nan 0.000 0.523 285 N N 0.841 119.578 118.700 0.061 0.000 2.553 285 N HA 0.073 5.076 4.740 0.439 0.000 0.298 285 N C -0.576 174.922 175.510 -0.019 0.000 1.596 285 N CA -0.325 52.791 53.050 0.110 0.000 0.910 285 N CB 1.417 40.005 38.487 0.169 0.000 1.336 285 N HN 0.078 nan 8.380 nan 0.000 0.497 286 L N 1.341 122.552 121.223 -0.019 0.000 2.331 286 L HA 0.377 4.981 4.340 0.439 0.000 0.278 286 L C -0.591 176.243 176.870 -0.059 0.000 1.106 286 L CA -0.231 54.566 54.840 -0.073 0.000 0.824 286 L CB 1.113 43.144 42.059 -0.048 0.000 1.142 286 L HN -0.172 nan 8.230 nan 0.000 0.443 287 V N 5.949 125.785 119.914 -0.131 0.000 2.487 287 V HA 0.478 4.862 4.120 0.439 0.000 0.298 287 V C -0.460 175.573 176.094 -0.102 0.000 1.028 287 V CA -0.723 61.526 62.300 -0.084 0.000 0.860 287 V CB 1.845 33.601 31.823 -0.112 0.000 0.991 287 V HN 0.518 nan 8.190 nan 0.000 0.427 288 V N 5.908 125.802 119.914 -0.033 0.000 2.384 288 V HA 0.466 4.850 4.120 0.439 0.000 0.287 288 V C -0.254 175.848 176.094 0.014 0.000 1.020 288 V CA -0.473 61.811 62.300 -0.027 0.000 0.850 288 V CB 1.708 33.525 31.823 -0.009 0.000 0.987 288 V HN 0.600 nan 8.190 nan 0.000 0.436 289 I N 4.171 124.737 120.570 -0.007 0.000 2.337 289 I HA 0.400 4.833 4.170 0.439 0.000 0.285 289 I C -0.365 175.759 176.117 0.011 0.000 1.041 289 I CA -0.101 61.198 61.300 -0.001 0.000 1.199 289 I CB 1.090 39.060 38.000 -0.051 0.000 1.370 289 I HN 0.571 nan 8.210 nan 0.000 0.470 290 D N 9.454 129.890 120.400 0.061 0.000 2.440 290 D HA 0.370 5.274 4.640 0.439 0.000 0.239 290 D C -1.697 174.688 176.300 0.142 0.000 1.084 290 D CA -1.983 52.060 54.000 0.071 0.000 0.843 290 D CB 2.659 43.489 40.800 0.050 0.000 1.097 290 D HN 0.159 nan 8.370 nan 0.000 0.531 291 P HA -0.088 nan 4.420 nan 0.000 0.230 291 P C 1.056 178.472 177.300 0.193 0.000 1.158 291 P CA 0.490 63.687 63.100 0.160 0.000 0.769 291 P CB 0.518 32.246 31.700 0.047 0.000 0.807 292 K N 0.284 120.751 120.400 0.113 0.000 2.362 292 K HA 0.031 4.614 4.320 0.439 0.000 0.200 292 K C 1.894 178.503 176.600 0.015 0.000 1.046 292 K CA 0.718 57.044 56.287 0.066 0.000 0.952 292 K CB -0.323 32.204 32.500 0.045 0.000 0.753 292 K HN -0.025 nan 8.250 nan 0.000 0.466 293 A N 0.043 122.844 122.820 -0.033 0.000 2.209 293 A HA -0.030 4.554 4.320 0.439 0.000 0.212 293 A C -0.200 177.110 177.584 -0.456 0.000 1.158 293 A CA 0.556 52.437 52.037 -0.260 0.000 0.742 293 A CB -0.110 18.654 19.000 -0.394 0.000 0.790 293 A HN 0.202 nan 8.150 nan 0.000 0.472 294 Y N -0.504 119.785 120.300 -0.018 0.000 2.335 294 Y HA 0.568 5.382 4.550 0.439 0.000 0.338 294 Y C 0.624 176.517 175.900 -0.012 0.000 0.977 294 Y CA -0.927 57.160 58.100 -0.021 0.000 1.114 294 Y CB 1.228 39.661 38.460 -0.045 0.000 1.182 294 Y HN 0.177 nan 8.280 nan 0.000 0.463 295 A N 4.127 127.002 122.820 0.091 0.000 2.445 295 A HA 0.506 5.089 4.320 0.439 0.000 0.242 295 A C -0.482 177.147 177.584 0.075 0.000 1.075 295 A CA -0.259 51.815 52.037 0.062 0.000 0.777 295 A CB 0.080 19.102 19.000 0.038 0.000 1.013 295 A HN 0.865 nan 8.150 nan 0.000 0.493 296 L N 3.104 124.361 121.223 0.056 0.000 2.502 296 L HA 0.231 4.834 4.340 0.439 0.000 0.247 296 L C -0.931 175.964 176.870 0.041 0.000 1.180 296 L CA -0.646 54.223 54.840 0.049 0.000 0.956 296 L CB 0.657 42.747 42.059 0.051 0.000 1.282 296 L HN 0.607 nan 8.230 nan 0.000 0.470 297 D N 1.857 122.280 120.400 0.038 0.000 2.390 297 D HA 0.283 5.187 4.640 0.439 0.000 0.249 297 D C 1.232 177.551 176.300 0.032 0.000 1.144 297 D CA 1.084 55.103 54.000 0.032 0.000 0.880 297 D CB 1.775 42.593 40.800 0.030 0.000 1.182 297 D HN 0.686 nan 8.370 nan 0.000 0.451 298 G N 1.959 110.778 108.800 0.030 0.000 2.159 298 G HA2 -0.255 3.969 3.960 0.439 0.000 0.256 298 G HA3 -0.255 3.969 3.960 0.439 0.000 0.256 298 G C 0.284 175.212 174.900 0.047 0.000 0.977 298 G CA -0.223 44.897 45.100 0.032 0.000 0.652 298 G HN 0.513 nan 8.290 nan 0.000 0.531 299 I N 1.439 122.044 120.570 0.059 0.000 2.406 299 I HA 0.303 4.737 4.170 0.439 0.000 0.290 299 I C -0.533 175.641 176.117 0.095 0.000 0.999 299 I CA -1.089 60.277 61.300 0.110 0.000 1.124 299 I CB 1.414 39.473 38.000 0.099 0.000 1.289 299 I HN -0.112 nan 8.210 nan 0.000 0.441 300 D N 4.426 124.889 120.400 0.105 0.000 2.443 300 D HA -0.057 4.847 4.640 0.439 0.000 0.239 300 D C 0.785 177.000 176.300 -0.143 0.000 1.136 300 D CA 0.278 54.215 54.000 -0.105 0.000 0.879 300 D CB 1.028 41.597 40.800 -0.385 0.000 1.195 300 D HN 0.566 nan 8.370 nan 0.000 0.443 301 D N 1.286 121.608 120.400 -0.130 0.000 2.149 301 D HA -0.228 4.676 4.640 0.439 0.000 0.194 301 D C 1.684 177.924 176.300 -0.101 0.000 1.001 301 D CA 1.694 55.646 54.000 -0.081 0.000 0.849 301 D CB 0.143 40.897 40.800 -0.076 0.000 0.939 301 D HN 0.674 nan 8.370 nan 0.000 0.449 302 E N -1.186 118.846 120.200 -0.280 0.000 2.333 302 E HA -0.176 4.438 4.350 0.439 0.000 0.198 302 E C 1.032 177.590 176.600 -0.070 0.000 1.007 302 E CA 0.704 56.950 56.400 -0.256 0.000 0.845 302 E CB -0.406 29.046 29.700 -0.412 0.000 0.766 302 E HN 0.346 nan 8.360 nan 0.000 0.507 303 F N 0.847 120.865 119.950 0.113 0.000 2.727 303 F HA 0.354 5.143 4.527 0.438 0.000 0.302 303 F C 1.988 177.827 175.800 0.065 0.000 1.097 303 F CA -0.488 57.561 58.000 0.082 0.000 1.330 303 F CB -0.056 39.008 39.000 0.108 0.000 1.084 303 F HN -0.112 nan 8.300 nan 0.000 0.578 304 R N 0.596 121.247 120.500 0.251 0.000 2.096 304 R HA -0.180 4.423 4.340 0.439 0.000 0.235 304 R C 2.220 178.661 176.300 0.234 0.000 1.127 304 R CA 1.774 57.989 56.100 0.193 0.000 0.968 304 R CB -0.669 29.718 30.300 0.145 0.000 0.861 304 R HN 0.543 nan 8.270 nan 0.000 0.440 305 W N 1.541 122.880 121.300 0.066 0.000 2.392 305 W HA -0.023 4.895 4.660 0.431 0.000 0.279 305 W C 0.599 177.197 176.519 0.133 0.000 1.225 305 W CA 0.346 57.751 57.345 0.100 0.000 1.233 305 W CB -0.736 28.788 29.460 0.107 0.000 1.122 305 W HN -0.099 nan 8.180 nan 0.000 0.561 309 P HA -0.064 nan 4.420 nan 0.000 0.218 309 P C 1.381 178.395 177.300 -0.477 0.000 1.148 309 P CA 1.833 64.795 63.100 -0.231 0.000 0.822 309 P CB -0.376 31.195 31.700 -0.214 0.000 0.784 310 C N -1.462 117.507 119.300 -0.551 0.000 2.457 310 C HA -0.035 4.688 4.460 0.439 0.000 0.278 310 C C 2.803 177.602 174.990 -0.317 0.000 1.309 310 C CA 0.330 59.042 59.018 -0.510 0.000 1.735 310 C CB -1.511 25.973 27.740 -0.427 0.000 1.992 310 C HN 0.106 nan 8.230 nan 0.000 0.493 311 V N 1.046 120.807 119.914 -0.255 0.000 2.255 311 V HA -0.206 4.178 4.120 0.439 0.000 0.247 311 V C 2.497 178.387 176.094 -0.340 0.000 1.051 311 V CA 2.161 64.298 62.300 -0.272 0.000 1.018 311 V CB -0.779 30.920 31.823 -0.206 0.000 0.641 311 V HN 0.455 nan 8.190 nan 0.000 0.445 312 V N -0.469 119.278 119.914 -0.278 0.000 2.343 312 V HA -0.256 4.128 4.120 0.439 0.000 0.247 312 V C 2.673 178.602 176.094 -0.274 0.000 1.051 312 V CA 2.315 64.443 62.300 -0.286 0.000 1.036 312 V CB -0.621 31.097 31.823 -0.175 0.000 0.654 312 V HN 0.606 nan 8.190 nan 0.000 0.451 313 S N -0.980 114.592 115.700 -0.214 0.000 2.368 313 S HA -0.250 4.483 4.470 0.439 0.000 0.225 313 S C 2.196 176.706 174.600 -0.151 0.000 1.030 313 S CA 2.354 60.474 58.200 -0.134 0.000 0.999 313 S CB -0.382 62.785 63.200 -0.055 0.000 0.844 313 S HN 0.632 nan 8.310 nan 0.000 0.459 314 T N 1.407 115.838 114.554 -0.205 0.000 2.915 314 T HA 0.087 4.701 4.350 0.439 0.000 0.269 314 T C 1.585 176.148 174.700 -0.228 0.000 1.071 314 T CA 1.132 63.115 62.100 -0.195 0.000 1.132 314 T CB -0.260 68.475 68.868 -0.221 0.000 0.878 314 T HN 0.351 nan 8.240 nan 0.000 0.479 315 L N -0.117 120.903 121.223 -0.339 0.000 2.068 315 L HA 0.092 4.695 4.340 0.439 0.000 0.204 315 L C 2.459 179.211 176.870 -0.198 0.000 1.076 315 L CA 0.979 55.575 54.840 -0.406 0.000 0.753 315 L CB -0.425 41.050 42.059 -0.973 0.000 0.910 315 L HN 0.257 nan 8.230 nan 0.000 0.439 316 L N -1.032 120.012 121.223 -0.298 0.000 2.084 316 L HA -0.080 4.524 4.340 0.439 0.000 0.202 316 L C 2.492 179.279 176.870 -0.138 0.000 1.074 316 L CA 0.524 55.104 54.840 -0.433 0.000 0.757 316 L CB -0.491 41.049 42.059 -0.865 0.000 0.918 316 L HN -0.002 nan 8.230 nan 0.000 0.444 317 V N 0.141 120.058 119.914 0.006 0.000 2.515 317 V HA -0.259 4.125 4.120 0.439 0.000 0.250 317 V C 1.952 178.144 176.094 0.162 0.000 1.058 317 V CA 2.051 64.460 62.300 0.183 0.000 1.064 317 V CB -0.406 31.495 31.823 0.130 0.000 0.675 317 V HN 0.498 nan 8.190 nan 0.000 0.461 318 D N -0.303 120.158 120.400 0.101 0.000 2.454 318 D HA -0.058 4.845 4.640 0.439 0.000 0.247 318 D C 2.366 178.748 176.300 0.137 0.000 1.143 318 D CA 0.728 54.794 54.000 0.109 0.000 0.972 318 D CB 0.007 40.833 40.800 0.044 0.000 1.070 318 D HN -0.027 nan 8.370 nan 0.000 0.433 319 R N -0.010 120.569 120.500 0.131 0.000 2.066 319 R HA -0.036 4.567 4.340 0.439 0.000 0.232 319 R C 2.305 178.827 176.300 0.371 0.000 1.131 319 R CA 0.537 56.779 56.100 0.236 0.000 0.955 319 R CB -1.267 29.192 30.300 0.267 0.000 0.851 319 R HN 0.300 nan 8.270 nan 0.000 0.432 320 L N 1.015 122.464 121.223 0.377 0.000 2.093 320 L HA -0.001 4.602 4.340 0.439 0.000 0.208 320 L C 2.226 179.428 176.870 0.554 0.000 1.085 320 L CA 1.768 56.886 54.840 0.463 0.000 0.755 320 L CB -0.769 41.524 42.059 0.390 0.000 0.904 320 L HN 0.159 nan 8.230 nan 0.000 0.435 321 A N -0.537 122.550 122.820 0.445 0.000 1.902 321 A HA -0.137 4.447 4.320 0.439 0.000 0.217 321 A C 2.455 180.202 177.584 0.271 0.000 1.181 321 A CA 1.824 54.074 52.037 0.355 0.000 0.623 321 A CB -1.135 18.011 19.000 0.244 0.000 0.818 321 A HN 0.529 nan 8.150 nan 0.000 0.443 322 A N -1.202 121.733 122.820 0.192 0.000 1.933 322 A HA -0.195 4.389 4.320 0.439 0.000 0.218 322 A C 2.044 179.595 177.584 -0.054 0.000 1.175 322 A CA 1.565 53.620 52.037 0.029 0.000 0.628 322 A CB -0.896 18.070 19.000 -0.056 0.000 0.814 322 A HN 0.705 nan 8.150 nan 0.000 0.444 323 H N -2.505 116.638 119.070 0.122 0.000 2.436 323 H HA -0.020 4.799 4.556 0.439 0.000 0.294 323 H C 1.912 177.306 175.328 0.109 0.000 1.048 323 H CA 1.322 57.405 56.048 0.058 0.000 1.353 323 H CB -0.253 29.555 29.762 0.076 0.000 1.414 323 H HN 0.559 nan 8.280 nan 0.000 0.536 324 F N 1.649 121.750 119.950 0.251 0.000 2.095 324 F HA -0.196 4.596 4.527 0.441 0.000 0.298 324 F C 2.768 178.632 175.800 0.105 0.000 1.104 324 F CA 1.640 59.777 58.000 0.229 0.000 1.232 324 F CB -0.158 38.978 39.000 0.227 0.000 0.987 324 F HN 0.193 nan 8.300 nan 0.000 0.475 325 E N 0.621 120.947 120.200 0.210 0.000 2.085 325 E HA -0.308 4.306 4.350 0.439 0.000 0.194 325 E C 2.337 178.907 176.600 -0.049 0.000 0.994 325 E CA 1.508 57.952 56.400 0.074 0.000 0.801 325 E CB -0.201 29.515 29.700 0.028 0.000 0.743 325 E HN 0.360 nan 8.360 nan 0.000 0.453 326 K N -0.517 119.781 120.400 -0.170 0.000 2.044 326 K HA -0.227 4.356 4.320 0.439 0.000 0.210 326 K C 1.801 178.139 176.600 -0.437 0.000 1.049 326 K CA 1.963 58.022 56.287 -0.380 0.000 0.927 326 K CB -0.229 31.909 32.500 -0.605 0.000 0.713 326 K HN 0.218 nan 8.250 nan 0.000 0.443 327 Y N 0.313 120.493 120.300 -0.201 0.000 2.397 327 Y HA -0.037 4.776 4.550 0.439 0.000 0.292 327 Y C 2.656 178.312 175.900 -0.407 0.000 1.115 327 Y CA 1.312 59.135 58.100 -0.463 0.000 1.208 327 Y CB -0.437 37.499 38.460 -0.874 0.000 1.046 327 Y HN 0.311 nan 8.280 nan 0.000 0.552 328 T N -3.834 110.722 114.554 0.002 0.000 2.951 328 T HA 0.123 4.737 4.350 0.439 0.000 0.268 328 T C 2.020 176.781 174.700 0.102 0.000 1.073 328 T CA 0.870 63.062 62.100 0.153 0.000 1.134 328 T CB -0.703 68.295 68.868 0.217 0.000 0.884 328 T HN 0.470 nan 8.240 nan 0.000 0.479 329 G N 1.065 109.886 108.800 0.034 0.000 2.155 329 G HA2 -0.303 3.921 3.960 0.439 0.000 0.257 329 G HA3 -0.303 3.921 3.960 0.439 0.000 0.257 329 G C -0.043 174.871 174.900 0.025 0.000 0.983 329 G CA 0.534 45.642 45.100 0.013 0.000 0.676 329 G HN 1.016 nan 8.290 nan 0.000 0.528 330 H N 0.578 119.605 119.070 -0.072 0.000 2.581 330 H HA 0.624 5.443 4.556 0.439 0.000 0.308 330 H C 0.627 175.859 175.328 -0.159 0.000 1.040 330 H CA 0.141 56.099 56.048 -0.151 0.000 1.231 330 H CB 0.797 30.435 29.762 -0.207 0.000 1.396 330 H HN 0.216 nan 8.280 nan 0.000 0.467 331 S N 4.388 119.887 115.700 -0.335 0.000 2.546 331 S HA -0.040 4.693 4.470 0.439 0.000 0.290 331 S C 1.474 175.938 174.600 -0.227 0.000 1.290 331 S CA -0.429 57.630 58.200 -0.235 0.000 1.069 331 S CB 0.218 63.283 63.200 -0.225 0.000 0.846 331 S HN 0.794 nan 8.310 nan 0.000 0.495 332 L N 3.451 124.615 121.223 -0.098 0.000 2.353 332 L HA -0.051 4.553 4.340 0.439 0.000 0.220 332 L C 1.410 178.229 176.870 -0.085 0.000 1.133 332 L CA 0.827 55.628 54.840 -0.065 0.000 0.798 332 L CB -0.266 41.775 42.059 -0.030 0.000 0.922 332 L HN 0.592 nan 8.230 nan 0.000 0.445 333 D N -0.344 119.994 120.400 -0.103 0.000 2.350 333 D HA 0.175 5.078 4.640 0.439 0.000 0.213 333 D C 0.842 177.091 176.300 -0.085 0.000 1.031 333 D CA 0.234 54.191 54.000 -0.071 0.000 0.861 333 D CB 0.298 41.068 40.800 -0.050 0.000 0.926 333 D HN 0.212 nan 8.370 nan 0.000 0.520 334 I N 1.893 122.347 120.570 -0.193 0.000 2.648 334 I HA 0.009 4.443 4.170 0.439 0.000 0.284 334 I C 0.500 176.600 176.117 -0.028 0.000 1.153 334 I CA 0.311 61.493 61.300 -0.198 0.000 1.426 334 I CB 0.431 38.097 38.000 -0.557 0.000 1.381 334 I HN -0.347 nan 8.210 nan 0.000 0.571 335 R N 5.923 126.483 120.500 0.100 0.000 2.574 335 R HA 0.296 4.899 4.340 0.439 0.000 0.288 335 R C 0.270 176.717 176.300 0.244 0.000 1.004 335 R CA -0.767 55.474 56.100 0.236 0.000 0.895 335 R CB 1.857 32.316 30.300 0.265 0.000 1.191 335 R HN 0.691 nan 8.270 nan 0.000 0.444 336 R N 0.077 120.708 120.500 0.218 0.000 2.189 336 R HA 0.103 4.706 4.340 0.439 0.000 0.203 336 R C 0.257 176.522 176.300 -0.058 0.000 1.012 336 R CA 1.078 57.145 56.100 -0.056 0.000 1.015 336 R CB 0.134 30.205 30.300 -0.382 0.000 0.938 336 R HN 0.466 nan 8.270 nan 0.000 0.472 337 Y N -1.041 119.434 120.300 0.291 0.000 2.784 337 Y HA 0.191 5.004 4.550 0.439 0.000 0.267 337 Y C 0.299 176.321 175.900 0.205 0.000 1.117 337 Y CA -1.655 56.613 58.100 0.280 0.000 1.231 337 Y CB -0.745 37.796 38.460 0.134 0.000 1.441 337 Y HN -0.108 nan 8.280 nan 0.000 0.469 338 Y N 3.266 123.708 120.300 0.237 0.000 2.745 338 Y HA 0.243 5.056 4.550 0.438 0.000 0.335 338 Y C 1.330 177.344 175.900 0.191 0.000 1.212 338 Y CA 1.078 59.305 58.100 0.211 0.000 1.535 338 Y CB 0.067 38.612 38.460 0.143 0.000 1.220 338 Y HN 0.378 nan 8.280 nan 0.000 0.531 339 R N 2.991 123.348 120.500 -0.237 0.000 3.953 339 R HA -0.244 4.360 4.340 0.439 0.000 0.340 339 R C 0.743 177.002 176.300 -0.068 0.000 1.195 339 R CA 1.762 57.685 56.100 -0.295 0.000 0.929 339 R CB -3.034 27.037 30.300 -0.382 0.000 1.402 339 R HN 0.728 nan 8.270 nan 0.000 0.540 340 Q N -1.682 118.163 119.800 0.076 0.000 2.396 340 Q HA 0.360 4.964 4.340 0.439 0.000 0.209 340 Q C 0.811 176.996 176.000 0.308 0.000 0.906 340 Q CA 1.627 57.554 55.803 0.207 0.000 0.927 340 Q CB 0.391 29.336 28.738 0.345 0.000 1.069 340 Q HN 1.139 nan 8.270 nan 0.000 0.523 341 F N -2.507 117.518 119.950 0.125 0.000 2.779 341 F HA 0.532 5.323 4.527 0.440 0.000 0.316 341 F C -1.395 174.383 175.800 -0.037 0.000 1.164 341 F CA -1.631 56.412 58.000 0.072 0.000 0.924 341 F CB 0.645 39.723 39.000 0.130 0.000 1.348 341 F HN -0.386 nan 8.300 nan 0.000 0.467 342 D N 1.614 122.082 120.400 0.114 0.000 2.317 342 D HA 0.349 5.252 4.640 0.439 0.000 0.252 342 D C -0.820 175.445 176.300 -0.057 0.000 1.174 342 D CA 0.674 54.602 54.000 -0.121 0.000 0.866 342 D CB 0.683 41.490 40.800 0.011 0.000 1.127 342 D HN 0.620 nan 8.370 nan 0.000 0.467 343 Y N 0.000 120.208 120.300 -0.154 0.000 2.660 343 Y HA 0.000 4.813 4.550 0.438 0.000 0.201 343 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 343 Y CB 0.000 38.323 38.460 -0.228 0.000 1.050 343 Y HN 0.000 nan 8.280 nan 0.000 0.758