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 1yef_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRGD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N 1.172 121.744 120.570 0.002 0.000 2.471 2 I HA 0.201 4.371 4.170 0.000 0.000 0.286 2 I C 0.422 176.556 176.117 0.029 0.000 1.079 2 I CA -0.410 60.899 61.300 0.014 0.000 1.398 2 I CB 0.351 38.393 38.000 0.069 0.000 1.403 2 I HN 0.126 nan 8.210 nan 0.000 0.530 3 V N 7.452 127.384 119.914 0.029 0.000 2.432 3 V HA 0.330 4.450 4.120 0.000 0.000 0.275 3 V C 0.457 176.580 176.094 0.049 0.000 1.043 3 V CA -0.531 61.792 62.300 0.038 0.000 0.925 3 V CB 1.306 33.150 31.823 0.034 0.000 0.985 3 V HN 0.540 nan 8.190 nan 0.000 0.466 4 M N 3.954 123.586 119.600 0.054 0.000 2.114 4 M HA 0.398 4.878 4.480 0.000 0.000 0.332 4 M C -0.237 176.105 176.300 0.069 0.000 1.014 4 M CA -0.159 55.172 55.300 0.052 0.000 0.956 4 M CB 1.265 33.881 32.600 0.027 0.000 1.551 4 M HN 0.546 nan 8.290 nan 0.000 0.427 5 T N 3.694 118.293 114.554 0.074 0.000 2.770 5 T HA 0.486 4.836 4.350 0.000 0.000 0.283 5 T C -0.066 174.694 174.700 0.099 0.000 0.988 5 T CA -0.542 61.606 62.100 0.081 0.000 0.957 5 T CB 1.433 70.344 68.868 0.071 0.000 0.930 5 T HN 0.496 nan 8.240 nan 0.000 0.443 6 Q N 1.905 121.770 119.800 0.109 0.000 2.312 6 Q HA 0.662 5.002 4.340 0.000 0.000 0.263 6 Q C -0.545 175.524 176.000 0.115 0.000 0.995 6 Q CA -0.778 55.109 55.803 0.140 0.000 0.853 6 Q CB 1.809 30.645 28.738 0.163 0.000 1.300 6 Q HN 0.803 nan 8.270 nan 0.000 0.448 7 S N 1.654 117.426 115.700 0.120 0.000 2.540 7 S HA 0.720 5.190 4.470 0.000 0.000 0.275 7 S C -2.798 171.849 174.600 0.078 0.000 1.123 7 S CA -1.334 56.916 58.200 0.084 0.000 0.907 7 S CB 2.253 65.492 63.200 0.066 0.000 1.081 7 S HN 0.347 nan 8.310 nan 0.000 0.476 8 P HA 0.308 nan 4.420 nan 0.000 0.282 8 P C 0.605 177.934 177.300 0.048 0.000 1.287 8 P CA -0.778 62.348 63.100 0.043 0.000 0.792 8 P CB 0.755 32.471 31.700 0.027 0.000 1.163 9 L N -0.713 120.533 121.223 0.038 0.000 2.109 9 L HA 0.021 4.361 4.340 0.000 0.000 0.207 9 L C 1.287 178.176 176.870 0.032 0.000 1.086 9 L CA 2.042 56.903 54.840 0.035 0.000 0.760 9 L CB -1.158 40.915 42.059 0.025 0.000 0.910 9 L HN 0.604 nan 8.230 nan 0.000 0.437 10 T N -1.295 113.277 114.554 0.030 0.000 2.923 10 T HA 0.592 4.942 4.350 0.000 0.000 0.311 10 T C -0.831 173.889 174.700 0.034 0.000 1.183 10 T CA -0.798 61.324 62.100 0.036 0.000 1.020 10 T CB 2.267 71.154 68.868 0.033 0.000 1.165 10 T HN -0.020 nan 8.240 nan 0.000 0.482 11 L N -1.113 120.133 121.223 0.039 0.000 2.436 11 L HA 0.920 5.260 4.340 0.000 0.000 0.268 11 L C -0.321 176.578 176.870 0.048 0.000 0.974 11 L CA -1.116 53.741 54.840 0.029 0.000 0.826 11 L CB 1.845 43.905 42.059 0.002 0.000 1.291 11 L HN 0.726 nan 8.230 nan 0.000 0.406 12 S N 2.066 117.801 115.700 0.057 0.000 2.438 12 S HA 0.896 5.366 4.470 0.000 0.000 0.316 12 S C -0.628 174.005 174.600 0.056 0.000 1.084 12 S CA -0.332 57.920 58.200 0.087 0.000 1.107 12 S CB 0.680 63.959 63.200 0.132 0.000 0.981 12 S HN 0.572 nan 8.310 nan 0.000 0.466 13 V N 3.608 123.545 119.914 0.039 0.000 2.823 13 V HA 0.544 4.665 4.120 0.000 0.000 0.312 13 V C 0.499 176.593 176.094 -0.000 0.000 1.072 13 V CA -0.935 61.371 62.300 0.010 0.000 0.937 13 V CB 2.015 33.831 31.823 -0.013 0.000 1.013 13 V HN 0.816 nan 8.190 nan 0.000 0.430 14 T N 3.829 118.377 114.554 -0.010 0.000 2.889 14 T HA 0.504 4.854 4.350 0.000 0.000 0.291 14 T C 0.100 174.782 174.700 -0.029 0.000 0.995 14 T CA -0.385 61.699 62.100 -0.026 0.000 1.092 14 T CB 0.202 69.056 68.868 -0.024 0.000 0.954 14 T HN 0.433 nan 8.240 nan 0.000 0.506 15 I N 3.977 124.525 120.570 -0.037 0.000 2.826 15 I HA 0.120 4.291 4.170 0.000 0.000 0.295 15 I C 1.712 177.812 176.117 -0.028 0.000 1.213 15 I CA 1.534 62.815 61.300 -0.033 0.000 1.436 15 I CB 0.121 38.099 38.000 -0.037 0.000 1.348 15 I HN 1.110 nan 8.210 nan 0.000 0.570 16 G N 4.202 112.986 108.800 -0.027 0.000 2.234 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 16 G C 0.259 175.143 174.900 -0.027 0.000 0.997 16 G CA -0.484 44.601 45.100 -0.025 0.000 0.623 16 G HN 0.519 nan 8.290 nan 0.000 0.514 17 Q N 1.278 121.061 119.800 -0.028 0.000 2.221 17 Q HA 0.528 4.868 4.340 0.000 0.000 0.242 17 Q C -2.236 173.740 176.000 -0.041 0.000 0.940 17 Q CA -1.743 54.041 55.803 -0.030 0.000 0.896 17 Q CB 1.731 30.454 28.738 -0.025 0.000 1.226 17 Q HN 0.371 nan 8.270 nan 0.000 0.463 18 P HA 0.414 nan 4.420 nan 0.000 0.279 18 P C -1.521 175.736 177.300 -0.072 0.000 1.252 18 P CA -0.380 62.684 63.100 -0.061 0.000 0.811 18 P CB 1.159 32.826 31.700 -0.056 0.000 1.035 19 A N 1.240 123.997 122.820 -0.104 0.000 2.486 19 A HA 0.658 4.978 4.320 0.000 0.000 0.300 19 A C -0.624 176.861 177.584 -0.166 0.000 1.048 19 A CA -0.469 51.493 52.037 -0.125 0.000 0.696 19 A CB 1.218 20.129 19.000 -0.148 0.000 1.278 19 A HN 0.568 nan 8.150 nan 0.000 0.405 20 S N 1.071 116.683 115.700 -0.146 0.000 2.536 20 S HA 0.852 5.322 4.470 0.000 0.000 0.287 20 S C -0.836 173.675 174.600 -0.147 0.000 1.101 20 S CA -0.537 57.563 58.200 -0.166 0.000 0.950 20 S CB 1.151 64.284 63.200 -0.112 0.000 1.056 20 S HN 0.625 nan 8.310 nan 0.000 0.481 21 I N 1.898 122.353 120.570 -0.192 0.000 2.509 21 I HA 0.519 4.689 4.170 0.000 0.000 0.293 21 I C -0.087 176.071 176.117 0.067 0.000 1.020 21 I CA -0.534 60.714 61.300 -0.086 0.000 1.088 21 I CB 2.291 40.189 38.000 -0.170 0.000 1.267 21 I HN 0.743 nan 8.210 nan 0.000 0.430 22 S N 4.860 120.665 115.700 0.176 0.000 2.509 22 S HA 0.593 5.063 4.470 0.000 0.000 0.297 22 S C -1.057 173.754 174.600 0.351 0.000 1.118 22 S CA -0.408 57.941 58.200 0.249 0.000 1.074 22 S CB 1.355 64.636 63.200 0.136 0.000 1.038 22 S HN 0.755 nan 8.310 nan 0.000 0.498 23 c N 5.955 124.785 118.600 0.383 0.000 2.481 23 c HA 0.724 5.294 4.570 0.000 0.000 0.324 23 c C -1.079 173.163 174.090 0.254 0.000 1.170 23 c CA -0.673 55.813 56.329 0.263 0.000 1.361 23 c CB 0.815 43.373 42.510 0.079 0.000 1.977 23 c HN 0.906 nan 8.230 nan 0.000 0.459 24 K N 3.205 123.709 120.400 0.173 0.000 2.316 24 K HA 0.664 4.984 4.320 0.000 0.000 0.251 24 K C -0.458 176.226 176.600 0.140 0.000 0.934 24 K CA 0.006 56.386 56.287 0.155 0.000 0.802 24 K CB 2.326 34.885 32.500 0.097 0.000 1.171 24 K HN 0.921 nan 8.250 nan 0.000 0.426 25 S N -0.267 115.530 115.700 0.162 0.000 2.607 25 S HA 0.253 4.723 4.470 0.000 0.000 0.303 25 S C 0.919 175.577 174.600 0.098 0.000 1.086 25 S CA -0.579 57.699 58.200 0.130 0.000 0.995 25 S CB 1.564 64.868 63.200 0.172 0.000 1.084 25 S HN 0.537 nan 8.310 nan 0.000 0.507 26 S N 0.543 116.284 115.700 0.068 0.000 2.489 26 S HA 0.015 4.485 4.470 0.000 0.000 0.228 26 S C 1.206 175.824 174.600 0.030 0.000 0.995 26 S CA 0.696 58.920 58.200 0.041 0.000 0.934 26 S CB -0.589 62.624 63.200 0.021 0.000 0.771 26 S HN 1.222 nan 8.310 nan 0.000 0.522 27 S N 0.830 116.565 115.700 0.058 0.000 2.560 27 S HA 0.090 4.560 4.470 0.000 0.000 0.281 27 S C 0.937 175.561 174.600 0.039 0.000 1.075 27 S CA 0.048 58.279 58.200 0.050 0.000 1.295 27 S CB -0.713 62.521 63.200 0.056 0.000 1.156 27 S HN 0.539 nan 8.310 nan 0.000 0.627 28 N N 2.175 120.901 118.700 0.044 0.000 2.383 28 N HA 0.294 5.034 4.740 0.000 0.000 0.192 28 N C 1.340 176.850 175.510 -0.000 0.000 1.141 28 N CA 0.857 53.926 53.050 0.031 0.000 0.851 28 N CB -0.249 38.272 38.487 0.057 0.000 0.976 28 N HN 0.777 nan 8.380 nan 0.000 0.465 29 G N -0.409 108.384 108.800 -0.013 0.000 2.179 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 29 G C -0.128 174.726 174.900 -0.078 0.000 0.977 29 G CA 0.299 45.382 45.100 -0.029 0.000 0.641 29 G HN 0.460 nan 8.290 nan 0.000 0.533 30 K N 0.488 120.797 120.400 -0.152 0.000 2.098 30 K HA 0.571 4.892 4.320 0.000 0.000 0.261 30 K C -0.556 175.798 176.600 -0.410 0.000 0.987 30 K CA -0.206 55.896 56.287 -0.307 0.000 0.916 30 K CB 1.281 33.502 32.500 -0.465 0.000 1.039 30 K HN 0.071 nan 8.250 nan 0.000 0.455 31 T N 2.502 116.823 114.554 -0.388 0.000 2.842 31 T HA 0.225 4.575 4.350 0.000 0.000 0.308 31 T C -0.723 173.758 174.700 -0.366 0.000 1.041 31 T CA -0.516 61.417 62.100 -0.279 0.000 0.964 31 T CB -0.076 68.766 68.868 -0.045 0.000 0.972 31 T HN 0.284 nan 8.240 nan 0.000 0.460 32 Y N 3.529 123.743 120.300 -0.143 0.000 2.724 32 Y HA 0.296 4.846 4.550 0.000 0.000 0.354 32 Y C 0.375 176.108 175.900 -0.280 0.000 1.270 32 Y CA -0.886 57.102 58.100 -0.186 0.000 1.902 32 Y CB -0.065 38.273 38.460 -0.203 0.000 1.981 32 Y HN 0.349 nan 8.280 nan 0.000 0.428 33 L N 3.406 124.487 121.223 -0.236 0.000 2.287 33 L HA 0.505 4.845 4.340 0.000 0.000 0.287 33 L C -1.053 175.647 176.870 -0.284 0.000 1.022 33 L CA -0.104 54.476 54.840 -0.433 0.000 0.814 33 L CB 0.840 42.370 42.059 -0.881 0.000 1.217 33 L HN 0.461 nan 8.230 nan 0.000 0.420 34 N N 4.226 122.739 118.700 -0.312 0.000 2.362 34 N HA 0.443 5.183 4.740 0.000 0.000 0.299 34 N C -1.658 173.712 175.510 -0.233 0.000 1.170 34 N CA -0.331 52.629 53.050 -0.150 0.000 0.825 34 N CB 1.843 40.272 38.487 -0.097 0.000 1.299 34 N HN 0.524 nan 8.380 nan 0.000 0.502 35 W N 1.123 122.445 121.300 0.037 0.000 2.739 35 W HA 0.565 5.225 4.660 0.000 0.000 0.331 35 W C -0.513 176.089 176.519 0.138 0.000 1.049 35 W CA -0.552 56.857 57.345 0.107 0.000 1.234 35 W CB 1.272 30.803 29.460 0.118 0.000 1.404 35 W HN 0.098 nan 8.180 nan 0.000 0.477 36 L N 4.067 125.555 121.223 0.442 0.000 2.323 36 L HA 0.719 5.060 4.340 0.000 0.000 0.265 36 L C -1.033 176.001 176.870 0.272 0.000 1.012 36 L CA -1.506 53.526 54.840 0.319 0.000 0.820 36 L CB 1.638 43.873 42.059 0.293 0.000 1.334 36 L HN 0.212 nan 8.230 nan 0.000 0.427 37 L N 1.766 123.044 121.223 0.092 0.000 2.385 37 L HA 0.463 4.803 4.340 0.000 0.000 0.273 37 L C -0.818 176.022 176.870 -0.051 0.000 0.990 37 L CA 0.013 54.738 54.840 -0.192 0.000 0.821 37 L CB 1.906 43.769 42.059 -0.328 0.000 1.279 37 L HN 0.669 nan 8.230 nan 0.000 0.412 38 Q N 4.686 124.456 119.800 -0.050 0.000 2.413 38 Q HA 0.465 4.805 4.340 0.000 0.000 0.258 38 Q C -0.859 175.119 176.000 -0.037 0.000 1.037 38 Q CA -0.585 55.238 55.803 0.033 0.000 0.764 38 Q CB 0.918 29.763 28.738 0.179 0.000 1.217 38 Q HN 0.695 nan 8.270 nan 0.000 0.490 39 R N 3.528 124.004 120.500 -0.040 0.000 2.582 39 R HA 0.264 4.605 4.340 0.000 0.000 0.271 39 R C -2.286 174.009 176.300 -0.009 0.000 1.078 39 R CA -1.648 54.430 56.100 -0.037 0.000 1.127 39 R CB 0.201 30.484 30.300 -0.028 0.000 1.038 39 R HN 0.471 nan 8.270 nan 0.000 0.500 40 P HA -0.090 nan 4.420 nan 0.000 0.260 40 P C 0.344 177.649 177.300 0.009 0.000 1.172 40 P CA 1.174 64.279 63.100 0.009 0.000 0.760 40 P CB 0.388 32.092 31.700 0.007 0.000 0.773 41 G N 1.341 110.151 108.800 0.016 0.000 2.168 41 G HA2 -0.226 3.735 3.960 0.000 0.000 0.257 41 G HA3 -0.226 3.735 3.960 0.000 0.000 0.257 41 G C 0.072 174.977 174.900 0.009 0.000 0.997 41 G CA -0.141 44.967 45.100 0.013 0.000 0.708 41 G HN 0.523 nan 8.290 nan 0.000 0.520 42 Q N -0.395 119.410 119.800 0.009 0.000 2.416 42 Q HA 0.664 5.004 4.340 0.000 0.000 0.279 42 Q C 0.106 176.111 176.000 0.009 0.000 1.101 42 Q CA -0.515 55.292 55.803 0.007 0.000 0.830 42 Q CB 1.737 30.477 28.738 0.004 0.000 1.402 42 Q HN 0.211 nan 8.270 nan 0.000 0.445 43 S N 1.722 117.426 115.700 0.008 0.000 2.603 43 S HA 0.426 4.897 4.470 0.000 0.000 0.268 43 S C -2.161 172.450 174.600 0.017 0.000 1.317 43 S CA -0.762 57.442 58.200 0.006 0.000 1.012 43 S CB 0.250 63.453 63.200 0.005 0.000 0.926 43 S HN 0.335 nan 8.310 nan 0.000 0.539 44 P HA 0.344 nan 4.420 nan 0.000 0.270 44 P C -0.782 176.549 177.300 0.052 0.000 1.223 44 P CA -0.290 62.841 63.100 0.050 0.000 0.785 44 P CB 0.420 32.143 31.700 0.040 0.000 0.923 45 K N 0.929 121.370 120.400 0.069 0.000 2.501 45 K HA 0.369 4.689 4.320 0.000 0.000 0.252 45 K C -0.980 175.679 176.600 0.098 0.000 0.934 45 K CA -0.778 55.548 56.287 0.066 0.000 0.797 45 K CB 1.564 34.092 32.500 0.047 0.000 1.270 45 K HN 0.218 nan 8.250 nan 0.000 0.431 46 R N 4.051 124.610 120.500 0.100 0.000 2.389 46 R HA 0.209 4.549 4.340 0.000 0.000 0.295 46 R C -0.084 176.303 176.300 0.144 0.000 1.075 46 R CA -0.236 55.943 56.100 0.132 0.000 1.005 46 R CB 0.442 30.812 30.300 0.116 0.000 0.987 46 R HN 0.613 nan 8.270 nan 0.000 0.452 47 L N 4.875 126.208 121.223 0.183 0.000 2.349 47 L HA 0.353 4.693 4.340 0.000 0.000 0.200 47 L C 0.431 177.391 176.870 0.149 0.000 1.064 47 L CA 0.975 55.913 54.840 0.163 0.000 0.821 47 L CB 0.128 42.304 42.059 0.195 0.000 1.027 47 L HN 0.592 nan 8.230 nan 0.000 0.476 48 I N -0.714 119.973 120.570 0.195 0.000 2.730 48 I HA 0.283 4.453 4.170 0.000 0.000 0.298 48 I C -0.938 175.262 176.117 0.138 0.000 1.089 48 I CA -0.813 60.557 61.300 0.117 0.000 1.041 48 I CB 2.222 40.329 38.000 0.178 0.000 1.235 48 I HN 0.188 nan 8.210 nan 0.000 0.423 49 H N 4.607 123.730 119.070 0.090 0.000 2.894 49 H HA 0.522 5.078 4.556 0.000 0.000 0.368 49 H C -0.171 175.178 175.328 0.035 0.000 1.181 49 H CA -1.136 54.939 56.048 0.046 0.000 1.146 49 H CB 2.003 31.784 29.762 0.032 0.000 1.839 49 H HN 0.637 nan 8.280 nan 0.000 0.557 50 L N 1.230 122.518 121.223 0.108 0.000 3.660 50 L HA -0.384 3.956 4.340 0.000 0.000 0.440 50 L C 0.799 177.656 176.870 -0.023 0.000 1.262 50 L CA 0.600 55.445 54.840 0.009 0.000 0.837 50 L CB -1.651 40.445 42.059 0.061 0.000 1.689 50 L HN 0.732 nan 8.230 nan 0.000 0.890 51 V N -3.210 116.702 119.914 -0.003 0.000 0.456 51 V HA -0.467 3.654 4.120 0.000 0.000 0.092 51 V C 1.391 177.561 176.094 0.126 0.000 2.503 51 V CA 2.565 64.921 62.300 0.093 0.000 3.694 51 V CB -1.267 30.650 31.823 0.156 0.000 0.970 51 V HN 0.918 nan 8.190 nan 0.000 1.019 52 S N -2.547 113.171 115.700 0.030 0.000 2.893 52 S HA 0.398 4.868 4.470 0.000 0.000 0.258 52 S C -0.114 174.439 174.600 -0.079 0.000 1.034 52 S CA -0.306 57.895 58.200 0.002 0.000 1.167 52 S CB 0.707 63.918 63.200 0.018 0.000 1.137 52 S HN 0.573 nan 8.310 nan 0.000 0.650 53 K N 1.980 122.262 120.400 -0.196 0.000 2.248 53 K HA 0.561 4.881 4.320 0.000 0.000 0.281 53 K C -0.766 175.582 176.600 -0.420 0.000 1.054 53 K CA -0.476 55.612 56.287 -0.332 0.000 0.903 53 K CB 0.574 32.788 32.500 -0.477 0.000 1.077 53 K HN 0.119 nan 8.250 nan 0.000 0.474 54 L N 2.588 123.702 121.223 -0.181 0.000 2.397 54 L HA 0.161 4.502 4.340 0.000 0.000 0.271 54 L C 0.100 176.982 176.870 0.019 0.000 1.148 54 L CA 0.205 55.002 54.840 -0.072 0.000 0.825 54 L CB 0.590 42.638 42.059 -0.018 0.000 1.117 54 L HN 0.608 nan 8.230 nan 0.000 0.456 55 D N 0.388 120.851 120.400 0.106 0.000 2.344 55 D HA 0.215 4.855 4.640 0.000 0.000 0.244 55 D C -0.188 176.179 176.300 0.111 0.000 1.134 55 D CA 0.023 54.138 54.000 0.191 0.000 0.930 55 D CB 0.708 41.619 40.800 0.184 0.000 1.175 55 D HN 0.523 nan 8.370 nan 0.000 0.437 56 S N 0.483 116.243 115.700 0.100 0.000 2.558 56 S HA 0.337 4.807 4.470 0.000 0.000 0.291 56 S C 1.432 176.062 174.600 0.050 0.000 1.306 56 S CA 0.374 58.612 58.200 0.063 0.000 1.056 56 S CB 0.734 63.964 63.200 0.050 0.000 0.836 56 S HN 0.793 nan 8.310 nan 0.000 0.504 57 G N 1.127 109.950 108.800 0.038 0.000 2.184 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 57 G C 0.077 174.997 174.900 0.034 0.000 0.975 57 G CA 0.152 45.271 45.100 0.032 0.000 0.642 57 G HN 0.736 nan 8.290 nan 0.000 0.536 58 V N 1.627 121.565 119.914 0.040 0.000 2.509 58 V HA 0.495 4.615 4.120 0.000 0.000 0.284 58 V C -1.426 174.683 176.094 0.026 0.000 1.047 58 V CA -1.537 60.787 62.300 0.040 0.000 0.952 58 V CB 1.489 33.343 31.823 0.052 0.000 0.988 58 V HN 0.133 nan 8.190 nan 0.000 0.469 59 P HA 0.173 nan 4.420 nan 0.000 0.271 59 P C -0.103 177.197 177.300 0.001 0.000 1.216 59 P CA -0.295 62.811 63.100 0.010 0.000 0.771 59 P CB 0.392 32.098 31.700 0.010 0.000 0.864 60 D N 1.744 122.141 120.400 -0.005 0.000 2.338 60 D HA -0.070 4.570 4.640 0.000 0.000 0.239 60 D C 1.102 177.388 176.300 -0.024 0.000 1.095 60 D CA 0.401 54.392 54.000 -0.014 0.000 0.888 60 D CB -0.298 40.495 40.800 -0.012 0.000 0.899 60 D HN 0.238 nan 8.370 nan 0.000 0.525 61 R N -0.096 120.390 120.500 -0.023 0.000 2.148 61 R HA 0.076 4.416 4.340 0.000 0.000 0.223 61 R C 0.359 176.627 176.300 -0.053 0.000 1.088 61 R CA 0.335 56.415 56.100 -0.033 0.000 0.985 61 R CB 0.135 30.419 30.300 -0.027 0.000 0.880 61 R HN 0.243 nan 8.270 nan 0.000 0.451 62 I N 1.388 121.928 120.570 -0.050 0.000 2.395 62 I HA 0.145 4.315 4.170 0.000 0.000 0.289 62 I C 0.154 176.220 176.117 -0.084 0.000 1.023 62 I CA 0.450 61.703 61.300 -0.079 0.000 1.350 62 I CB 1.403 39.374 38.000 -0.048 0.000 1.409 62 I HN -0.098 nan 8.210 nan 0.000 0.507 63 T N 4.187 118.668 114.554 -0.122 0.000 2.909 63 T HA 0.701 5.051 4.350 0.000 0.000 0.299 63 T C -0.011 174.607 174.700 -0.137 0.000 1.073 63 T CA -0.668 61.372 62.100 -0.101 0.000 0.999 63 T CB 2.333 71.154 68.868 -0.080 0.000 1.098 63 T HN 0.859 nan 8.240 nan 0.000 0.477 64 G N 0.930 109.685 108.800 -0.075 0.000 2.519 64 G HA2 0.758 4.718 3.960 0.000 0.000 0.307 64 G HA3 0.758 4.718 3.960 0.000 0.000 0.307 64 G C -0.853 174.083 174.900 0.061 0.000 1.266 64 G CA -0.633 44.449 45.100 -0.030 0.000 0.970 64 G HN 0.996 nan 8.290 nan 0.000 0.481 65 S N -0.858 114.927 115.700 0.142 0.000 2.661 65 S HA 0.953 5.423 4.470 0.000 0.000 0.268 65 S C -0.052 174.681 174.600 0.221 0.000 1.162 65 S CA 0.132 58.417 58.200 0.142 0.000 0.817 65 S CB 1.504 64.735 63.200 0.051 0.000 1.141 65 S HN 2.664 nan 8.310 nan 0.000 0.477 66 G N -0.143 108.716 108.800 0.099 0.000 2.353 66 G HA2 0.484 4.444 3.960 0.000 0.000 0.615 66 G HA3 0.484 4.444 3.960 0.000 0.000 0.615 66 G C -0.569 174.231 174.900 -0.165 0.000 1.280 66 G CA 0.331 45.363 45.100 -0.113 0.000 1.000 66 G HN 2.498 nan 8.290 nan 0.000 0.516 67 S N -1.846 113.515 115.700 -0.564 0.000 2.627 67 S HA 0.893 5.363 4.470 0.000 0.000 0.268 67 S C 1.169 175.541 174.600 -0.379 0.000 1.130 67 S CA 0.715 58.755 58.200 -0.267 0.000 0.819 67 S CB 1.123 64.284 63.200 -0.066 0.000 1.100 67 S HN 3.111 nan 8.310 nan 0.000 0.465 68 G N 1.556 110.334 108.800 -0.036 0.000 2.846 68 G HA2 -0.345 3.616 3.960 0.000 0.000 0.317 68 G HA3 -0.345 3.616 3.960 0.000 0.000 0.317 68 G C 0.858 175.805 174.900 0.079 0.000 1.210 68 G CA 1.718 46.826 45.100 0.013 0.000 0.972 68 G HN 2.348 nan 8.290 nan 0.000 0.567 69 T N -1.881 112.639 114.554 -0.057 0.000 3.043 69 T HA 0.514 4.864 4.350 0.000 0.000 0.272 69 T C -0.083 174.578 174.700 -0.064 0.000 0.990 69 T CA 0.988 63.130 62.100 0.069 0.000 0.897 69 T CB 0.619 69.525 68.868 0.065 0.000 1.111 69 T HN 0.488 nan 8.240 nan 0.000 0.529 70 D N 0.672 120.781 120.400 -0.485 0.000 2.492 70 D HA 0.634 5.274 4.640 0.000 0.000 0.248 70 D C -1.271 174.541 176.300 -0.814 0.000 1.101 70 D CA -0.333 53.429 54.000 -0.398 0.000 0.840 70 D CB 1.252 41.923 40.800 -0.215 0.000 1.209 70 D HN 0.208 nan 8.370 nan 0.000 0.524 71 F N 0.403 120.428 119.950 0.125 0.000 2.588 71 F HA 0.687 5.214 4.527 0.000 0.000 0.314 71 F C 0.115 176.100 175.800 0.307 0.000 1.069 71 F CA -0.732 57.393 58.000 0.209 0.000 0.931 71 F CB 2.520 41.653 39.000 0.221 0.000 1.260 71 F HN 0.004 nan 8.300 nan 0.000 0.465 72 T N 2.584 117.407 114.554 0.448 0.000 2.952 72 T HA 0.515 4.866 4.350 0.000 0.000 0.305 72 T C -1.772 172.897 174.700 -0.052 0.000 1.064 72 T CA -0.465 61.760 62.100 0.209 0.000 1.008 72 T CB 1.890 70.794 68.868 0.060 0.000 1.078 72 T HN 0.475 nan 8.240 nan 0.000 0.459 73 L N 3.197 124.124 121.223 -0.494 0.000 2.307 73 L HA 0.697 5.037 4.340 0.000 0.000 0.284 73 L C -0.782 175.800 176.870 -0.480 0.000 1.023 73 L CA -0.140 54.200 54.840 -0.834 0.000 0.810 73 L CB 0.817 41.880 42.059 -1.660 0.000 1.231 73 L HN 0.501 nan 8.230 nan 0.000 0.423 74 K N 5.946 126.142 120.400 -0.340 0.000 2.378 74 K HA 0.603 4.923 4.320 0.000 0.000 0.252 74 K C -1.340 175.127 176.600 -0.222 0.000 0.931 74 K CA -0.516 55.626 56.287 -0.241 0.000 0.794 74 K CB 2.218 34.626 32.500 -0.153 0.000 1.181 74 K HN 0.528 nan 8.250 nan 0.000 0.425 75 I N 2.454 122.901 120.570 -0.205 0.000 2.355 75 I HA 0.038 4.208 4.170 0.000 0.000 0.288 75 I C 1.359 177.409 176.117 -0.111 0.000 0.999 75 I CA -0.287 60.918 61.300 -0.159 0.000 1.163 75 I CB 1.823 39.717 38.000 -0.176 0.000 1.316 75 I HN 0.772 nan 8.210 nan 0.000 0.454 76 S N 5.598 121.248 115.700 -0.083 0.000 2.368 76 S HA -0.073 4.397 4.470 0.000 0.000 0.225 76 S C 1.062 175.631 174.600 -0.052 0.000 1.030 76 S CA 0.710 58.873 58.200 -0.062 0.000 0.999 76 S CB 0.082 63.252 63.200 -0.050 0.000 0.844 76 S HN 0.715 nan 8.310 nan 0.000 0.459 77 R N 0.641 121.112 120.500 -0.048 0.000 2.518 77 R HA 0.465 4.805 4.340 0.000 0.000 0.296 77 R C -1.849 174.429 176.300 -0.037 0.000 1.080 77 R CA -0.411 55.666 56.100 -0.038 0.000 0.922 77 R CB 1.830 32.112 30.300 -0.029 0.000 1.184 77 R HN 0.179 nan 8.270 nan 0.000 0.445 78 V N 4.783 124.674 119.914 -0.038 0.000 2.637 78 V HA 0.134 4.255 4.120 0.000 0.000 0.296 78 V C 0.376 176.458 176.094 -0.020 0.000 1.046 78 V CA 0.310 62.592 62.300 -0.031 0.000 1.066 78 V CB 1.239 33.042 31.823 -0.033 0.000 0.968 78 V HN 0.691 nan 8.190 nan 0.000 0.483 79 E N 2.766 122.961 120.200 -0.009 0.000 2.299 79 E HA 0.554 4.904 4.350 0.000 0.000 0.260 79 E C 0.934 177.532 176.600 -0.003 0.000 0.944 79 E CA -0.373 56.022 56.400 -0.008 0.000 0.815 79 E CB 1.868 31.566 29.700 -0.003 0.000 1.252 79 E HN 0.524 nan 8.360 nan 0.000 0.418 80 A N 0.862 123.676 122.820 -0.011 0.000 1.933 80 A HA -0.125 4.195 4.320 0.000 0.000 0.218 80 A C 1.920 179.503 177.584 -0.002 0.000 1.175 80 A CA 2.114 54.142 52.037 -0.015 0.000 0.628 80 A CB -0.641 18.343 19.000 -0.026 0.000 0.814 80 A HN 0.570 nan 8.150 nan 0.000 0.444 81 A N -0.355 122.468 122.820 0.005 0.000 2.216 81 A HA -0.044 4.276 4.320 0.000 0.000 0.214 81 A C 1.205 178.811 177.584 0.036 0.000 1.160 81 A CA 1.387 53.431 52.037 0.013 0.000 0.725 81 A CB -0.374 18.633 19.000 0.012 0.000 0.784 81 A HN 0.429 nan 8.150 nan 0.000 0.472 82 D N -0.689 119.747 120.400 0.060 0.000 2.349 82 D HA 0.078 4.718 4.640 0.000 0.000 0.224 82 D C 0.542 176.942 176.300 0.168 0.000 1.029 82 D CA 0.016 54.099 54.000 0.138 0.000 0.879 82 D CB -0.163 40.714 40.800 0.128 0.000 0.906 82 D HN 0.452 nan 8.370 nan 0.000 0.528 83 L N 0.610 121.882 121.223 0.081 0.000 2.499 83 L HA 0.348 4.688 4.340 0.000 0.000 0.273 83 L C 0.799 177.685 176.870 0.027 0.000 1.195 83 L CA 0.527 55.407 54.840 0.067 0.000 0.882 83 L CB 0.162 42.233 42.059 0.020 0.000 1.133 83 L HN 0.184 nan 8.230 nan 0.000 0.483 84 G N 2.990 111.809 108.800 0.032 0.000 2.352 84 G HA2 0.214 4.174 3.960 0.000 0.000 0.283 84 G HA3 0.214 4.174 3.960 0.000 0.000 0.283 84 G C -1.895 172.953 174.900 -0.086 0.000 1.308 84 G CA -0.575 44.486 45.100 -0.066 0.000 0.892 84 G HN 0.442 nan 8.290 nan 0.000 0.504 85 V N 0.586 120.387 119.914 -0.187 0.000 2.435 85 V HA 0.605 4.726 4.120 0.000 0.000 0.290 85 V C -0.958 174.881 176.094 -0.426 0.000 1.030 85 V CA -0.615 61.539 62.300 -0.243 0.000 0.881 85 V CB 1.107 32.748 31.823 -0.303 0.000 0.983 85 V HN 0.574 nan 8.190 nan 0.000 0.445 86 Y N 3.957 124.136 120.300 -0.202 0.000 2.342 86 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 86 Y C -0.456 175.412 175.900 -0.055 0.000 1.067 86 Y CA -0.473 57.626 58.100 -0.001 0.000 1.128 86 Y CB 1.438 39.959 38.460 0.101 0.000 1.200 86 Y HN 0.535 nan 8.280 nan 0.000 0.464 87 Y N 1.379 121.921 120.300 0.405 0.000 2.425 87 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 87 Y C -0.214 175.771 175.900 0.142 0.000 0.969 87 Y CA -1.500 56.770 58.100 0.283 0.000 1.052 87 Y CB 1.417 40.029 38.460 0.253 0.000 1.215 87 Y HN 0.706 nan 8.280 nan 0.000 0.451 88 c N 1.478 120.053 118.600 -0.042 0.000 2.366 88 c HA 0.924 5.494 4.570 0.000 0.000 0.345 88 c C -0.295 173.609 174.090 -0.311 0.000 1.209 88 c CA -1.148 54.800 56.329 -0.635 0.000 2.050 88 c CB 0.782 42.570 42.510 -1.203 0.000 2.359 88 c HN 0.754 nan 8.230 nan 0.000 0.527 89 V N 4.126 123.780 119.914 -0.433 0.000 2.733 89 V HA 0.629 4.750 4.120 0.000 0.000 0.306 89 V C -0.973 174.846 176.094 -0.457 0.000 1.084 89 V CA -0.063 61.928 62.300 -0.515 0.000 0.905 89 V CB 2.137 33.421 31.823 -0.899 0.000 1.010 89 V HN 1.183 nan 8.190 nan 0.000 0.424 90 Q N 4.809 124.392 119.800 -0.361 0.000 2.230 90 Q HA 0.750 5.090 4.340 0.000 0.000 0.253 90 Q C 0.271 176.126 176.000 -0.240 0.000 0.919 90 Q CA 0.161 55.804 55.803 -0.267 0.000 0.908 90 Q CB 1.829 30.479 28.738 -0.147 0.000 1.245 90 Q HN 0.801 nan 8.270 nan 0.000 0.437 91 G N 1.052 109.697 108.800 -0.259 0.000 3.735 91 G HA2 0.094 4.054 3.960 0.000 0.000 0.283 91 G HA3 0.094 4.054 3.960 0.000 0.000 0.283 91 G C 0.306 175.095 174.900 -0.184 0.000 1.007 91 G CA -0.018 44.792 45.100 -0.483 0.000 0.821 91 G HN 0.647 nan 8.290 nan 0.000 0.505 92 T N 0.488 115.020 114.554 -0.038 0.000 2.937 92 T HA 0.075 4.425 4.350 0.000 0.000 0.260 92 T C 0.462 175.077 174.700 -0.142 0.000 1.051 92 T CA 0.640 62.683 62.100 -0.094 0.000 1.141 92 T CB -0.042 68.604 68.868 -0.370 0.000 0.879 92 T HN 0.288 nan 8.240 nan 0.000 0.459 93 H N -0.269 118.917 119.070 0.195 0.000 2.539 93 H HA 0.342 4.899 4.556 0.000 0.000 0.332 93 H C -1.167 174.269 175.328 0.180 0.000 1.031 93 H CA -1.279 54.874 56.048 0.174 0.000 1.206 93 H CB 0.798 30.624 29.762 0.106 0.000 1.446 93 H HN 0.133 nan 8.280 nan 0.000 0.496 94 F N 5.998 126.006 119.950 0.096 0.000 2.412 94 F HA 0.263 4.791 4.527 0.000 0.000 0.348 94 F C -1.743 174.002 175.800 -0.092 0.000 1.102 94 F CA -1.416 56.493 58.000 -0.151 0.000 1.196 94 F CB 0.837 39.734 39.000 -0.172 0.000 1.144 94 F HN 0.372 nan 8.300 nan 0.000 0.541 95 P HA 0.173 nan 4.420 nan 0.000 0.282 95 P C -1.561 175.395 177.300 -0.573 0.000 1.259 95 P CA -0.370 62.089 63.100 -1.069 0.000 0.826 95 P CB 0.669 31.901 31.700 -0.781 0.000 1.064 96 Y N 0.375 120.420 120.300 -0.425 0.000 2.511 96 Y HA 0.306 4.857 4.550 0.000 0.000 0.332 96 Y C 1.496 177.268 175.900 -0.214 0.000 1.177 96 Y CA -0.135 57.794 58.100 -0.286 0.000 1.422 96 Y CB -0.399 37.871 38.460 -0.317 0.000 1.271 96 Y HN 0.317 nan 8.280 nan 0.000 0.550 97 T N 0.471 114.999 114.554 -0.043 0.000 2.900 97 T HA 0.771 5.121 4.350 0.000 0.000 0.295 97 T C -0.920 173.724 174.700 -0.094 0.000 1.044 97 T CA -0.910 61.194 62.100 0.007 0.000 0.995 97 T CB 1.234 70.122 68.868 0.033 0.000 1.072 97 T HN 0.189 nan 8.240 nan 0.000 0.473 98 F N 0.536 120.463 119.950 -0.039 0.000 2.483 98 F HA 0.730 5.257 4.527 0.000 0.000 0.329 98 F C 1.249 177.054 175.800 0.008 0.000 1.064 98 F CA -0.522 57.453 58.000 -0.041 0.000 0.986 98 F CB 1.356 40.305 39.000 -0.085 0.000 1.218 98 F HN 0.994 nan 8.300 nan 0.000 0.484 99 G N -0.226 108.722 108.800 0.246 0.000 2.562 99 G HA2 0.403 4.364 3.960 0.000 0.000 0.275 99 G HA3 0.403 4.364 3.960 0.000 0.000 0.275 99 G C 0.922 175.994 174.900 0.288 0.000 1.196 99 G CA -0.324 44.892 45.100 0.193 0.000 0.908 99 G HN 0.913 nan 8.290 nan 0.000 0.524 100 G N -1.324 107.601 108.800 0.207 0.000 2.559 100 G HA2 0.446 4.406 3.960 0.000 0.000 0.216 100 G HA3 0.446 4.406 3.960 0.000 0.000 0.216 100 G C 1.001 176.035 174.900 0.224 0.000 1.126 100 G CA 1.019 46.240 45.100 0.203 0.000 0.778 100 G HN 1.991 nan 8.290 nan 0.000 0.543 101 G N -2.113 106.783 108.800 0.160 0.000 2.675 101 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 101 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 101 G C -0.632 174.227 174.900 -0.070 0.000 1.215 101 G CA -0.366 44.617 45.100 -0.195 0.000 0.777 101 G HN 0.626 nan 8.290 nan 0.000 0.638 102 T N 1.733 116.247 114.554 -0.067 0.000 2.890 102 T HA 0.517 4.867 4.350 0.000 0.000 0.295 102 T C 0.136 174.871 174.700 0.057 0.000 0.993 102 T CA -0.593 61.533 62.100 0.043 0.000 0.979 102 T CB 1.580 70.516 68.868 0.114 0.000 0.967 102 T HN 0.723 nan 8.240 nan 0.000 0.441 103 K N 3.826 124.251 120.400 0.042 0.000 2.234 103 K HA 0.520 4.840 4.320 0.000 0.000 0.282 103 K C -0.761 175.902 176.600 0.105 0.000 1.039 103 K CA -0.678 55.648 56.287 0.065 0.000 0.928 103 K CB 0.744 33.270 32.500 0.043 0.000 1.039 103 K HN 0.509 nan 8.250 nan 0.000 0.470 104 L N 4.673 125.990 121.223 0.157 0.000 2.272 104 L HA 0.331 4.671 4.340 0.000 0.000 0.289 104 L C -0.912 176.028 176.870 0.118 0.000 1.032 104 L CA -0.404 54.518 54.840 0.136 0.000 0.810 104 L CB 0.968 43.147 42.059 0.199 0.000 1.205 104 L HN 0.780 nan 8.230 nan 0.000 0.422 105 E N 5.798 126.063 120.200 0.108 0.000 2.199 105 E HA 0.407 4.757 4.350 0.000 0.000 0.269 105 E C -1.161 175.502 176.600 0.105 0.000 0.899 105 E CA -0.808 55.669 56.400 0.129 0.000 0.772 105 E CB 1.693 31.516 29.700 0.204 0.000 1.155 105 E HN 0.383 nan 8.360 nan 0.000 0.408 106 I N 3.954 124.563 120.570 0.065 0.000 2.436 106 I HA 0.081 4.251 4.170 0.000 0.000 0.289 106 I C -0.132 175.975 176.117 -0.016 0.000 1.083 106 I CA -0.596 60.708 61.300 0.006 0.000 1.372 106 I CB 0.055 38.026 38.000 -0.048 0.000 1.408 106 I HN 0.666 nan 8.210 nan 0.000 0.516 107 L N 9.565 130.784 121.223 -0.007 0.000 2.361 107 L HA 0.328 4.668 4.340 0.000 0.000 0.278 107 L C 0.234 176.967 176.870 -0.228 0.000 1.113 107 L CA 0.200 55.027 54.840 -0.022 0.000 0.849 107 L CB 0.108 42.205 42.059 0.063 0.000 1.155 107 L HN 0.736 nan 8.230 nan 0.000 0.452 108 R N 3.413 123.557 120.500 -0.594 0.000 2.987 108 R HA 0.896 5.236 4.340 0.000 0.000 0.248 108 R C -0.100 176.013 176.300 -0.311 0.000 1.264 108 R CA -0.520 55.300 56.100 -0.466 0.000 1.026 108 R CB -0.129 29.866 30.300 -0.508 0.000 1.286 108 R HN 0.611 nan 8.270 nan 0.000 0.483 109 G N 0.294 109.005 108.800 -0.148 0.000 2.442 109 G HA2 0.183 4.143 3.960 0.000 0.000 0.249 109 G HA3 0.183 4.143 3.960 0.000 0.000 0.249 109 G C -0.754 174.202 174.900 0.094 0.000 1.263 109 G CA -0.456 44.641 45.100 -0.005 0.000 0.846 109 G HN 0.546 nan 8.290 nan 0.000 0.555 110 D N 0.048 120.566 120.400 0.196 0.000 2.478 110 D HA 0.384 5.024 4.640 0.000 0.000 0.234 110 D C 0.402 176.856 176.300 0.257 0.000 1.154 110 D CA 1.028 55.208 54.000 0.300 0.000 0.874 110 D CB 1.208 42.131 40.800 0.205 0.000 1.198 110 D HN 0.583 nan 8.370 nan 0.000 0.455 111 A N 0.832 123.863 122.820 0.352 0.000 2.408 111 A HA 0.658 4.979 4.320 0.000 0.000 0.295 111 A C -0.469 177.316 177.584 0.336 0.000 1.040 111 A CA -0.674 51.531 52.037 0.279 0.000 0.707 111 A CB 1.449 20.593 19.000 0.240 0.000 1.235 111 A HN 0.543 nan 8.150 nan 0.000 0.418 112 A N 3.459 126.421 122.820 0.236 0.000 2.354 112 A HA 0.733 5.053 4.320 0.000 0.000 0.269 112 A C -2.501 175.166 177.584 0.138 0.000 1.109 112 A CA -1.303 50.849 52.037 0.192 0.000 0.800 112 A CB -0.388 18.695 19.000 0.137 0.000 1.045 112 A HN 0.544 nan 8.150 nan 0.000 0.489 113 P HA 0.256 nan 4.420 nan 0.000 0.272 113 P C -0.442 176.898 177.300 0.066 0.000 1.223 113 P CA 0.149 63.293 63.100 0.074 0.000 0.784 113 P CB 0.645 32.250 31.700 -0.158 0.000 0.923 114 T N 1.934 116.550 114.554 0.104 0.000 2.770 114 T HA 0.350 4.701 4.350 0.000 0.000 0.297 114 T C -0.246 174.506 174.700 0.085 0.000 0.997 114 T CA -0.355 61.793 62.100 0.079 0.000 0.949 114 T CB 0.231 69.151 68.868 0.087 0.000 0.941 114 T HN 0.006 nan 8.240 nan 0.000 0.457 115 V N 3.629 123.569 119.914 0.043 0.000 2.394 115 V HA 0.562 4.682 4.120 0.000 0.000 0.282 115 V C 0.118 176.228 176.094 0.026 0.000 1.031 115 V CA -0.655 61.663 62.300 0.030 0.000 0.881 115 V CB 1.652 33.450 31.823 -0.042 0.000 0.982 115 V HN 0.895 nan 8.190 nan 0.000 0.451 116 S N 5.095 120.836 115.700 0.069 0.000 2.500 116 S HA 0.720 5.190 4.470 0.000 0.000 0.301 116 S C -0.606 173.903 174.600 -0.151 0.000 1.092 116 S CA -0.446 57.730 58.200 -0.040 0.000 1.030 116 S CB 1.940 65.228 63.200 0.148 0.000 1.031 116 S HN 0.691 nan 8.310 nan 0.000 0.483 117 I N 2.626 122.969 120.570 -0.379 0.000 2.509 117 I HA 0.644 4.815 4.170 0.000 0.000 0.293 117 I C -1.949 173.826 176.117 -0.571 0.000 1.020 117 I CA -1.096 60.065 61.300 -0.233 0.000 1.088 117 I CB 1.030 39.057 38.000 0.045 0.000 1.267 117 I HN 0.564 nan 8.210 nan 0.000 0.430 118 F N 6.970 126.943 119.950 0.039 0.000 2.539 118 F HA 0.564 5.091 4.527 0.000 0.000 0.318 118 F C -2.376 173.332 175.800 -0.154 0.000 1.135 118 F CA -2.055 55.897 58.000 -0.080 0.000 0.915 118 F CB 1.490 40.453 39.000 -0.061 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.276 nan 4.420 nan 0.000 0.276 119 P C -2.593 174.580 177.300 -0.211 0.000 1.261 119 P CA -1.302 61.560 63.100 -0.396 0.000 0.800 119 P CB 0.209 31.486 31.700 -0.705 0.000 1.066 120 P HA 0.046 nan 4.420 nan 0.000 0.269 120 P C -0.203 176.983 177.300 -0.190 0.000 1.215 120 P CA 0.127 63.042 63.100 -0.308 0.000 0.780 120 P CB 0.162 31.538 31.700 -0.539 0.000 0.898 121 S N 0.429 116.046 115.700 -0.138 0.000 2.632 121 S HA 0.160 4.630 4.470 0.000 0.000 0.267 121 S C 1.179 175.730 174.600 -0.083 0.000 1.276 121 S CA -0.281 57.865 58.200 -0.090 0.000 0.998 121 S CB 0.473 63.629 63.200 -0.074 0.000 0.953 121 S HN 0.345 nan 8.310 nan 0.000 0.547 122 S N 1.338 117.006 115.700 -0.053 0.000 2.368 122 S HA -0.127 4.343 4.470 0.000 0.000 0.225 122 S C 1.691 176.267 174.600 -0.039 0.000 1.030 122 S CA 1.532 59.710 58.200 -0.037 0.000 0.999 122 S CB -0.678 62.509 63.200 -0.022 0.000 0.844 122 S HN 0.834 nan 8.310 nan 0.000 0.459 123 E N 1.523 121.698 120.200 -0.040 0.000 2.070 123 E HA -0.224 4.126 4.350 0.000 0.000 0.197 123 E C 2.208 178.780 176.600 -0.045 0.000 1.004 123 E CA 1.404 57.782 56.400 -0.037 0.000 0.805 123 E CB -0.263 29.415 29.700 -0.037 0.000 0.744 123 E HN 0.559 nan 8.360 nan 0.000 0.451 124 Q N 0.137 119.899 119.800 -0.063 0.000 2.079 124 Q HA -0.134 4.207 4.340 0.000 0.000 0.200 124 Q C 2.183 178.139 176.000 -0.074 0.000 0.974 124 Q CA 0.962 56.720 55.803 -0.075 0.000 0.840 124 Q CB -0.055 28.621 28.738 -0.102 0.000 0.898 124 Q HN 0.312 nan 8.270 nan 0.000 0.430 125 L N 0.027 121.203 121.223 -0.079 0.000 2.079 125 L HA -0.207 4.134 4.340 0.000 0.000 0.210 125 L C 2.417 179.270 176.870 -0.028 0.000 1.081 125 L CA 1.522 56.327 54.840 -0.058 0.000 0.752 125 L CB -0.638 41.396 42.059 -0.041 0.000 0.896 125 L HN 0.288 nan 8.230 nan 0.000 0.433 126 T N -0.949 113.590 114.554 -0.025 0.000 2.759 126 T HA -0.165 4.185 4.350 0.000 0.000 0.269 126 T C 1.849 176.539 174.700 -0.017 0.000 1.042 126 T CA 1.679 63.769 62.100 -0.016 0.000 1.140 126 T CB -0.145 68.713 68.868 -0.017 0.000 0.864 126 T HN 0.311 nan 8.240 nan 0.000 0.455 127 S N 0.042 115.728 115.700 -0.025 0.000 2.607 127 S HA 0.320 4.790 4.470 0.000 0.000 0.224 127 S C 1.781 176.369 174.600 -0.020 0.000 0.969 127 S CA 0.483 58.669 58.200 -0.023 0.000 0.927 127 S CB -0.173 63.009 63.200 -0.029 0.000 0.772 127 S HN 0.767 nan 8.310 nan 0.000 0.533 128 G N 0.808 109.597 108.800 -0.018 0.000 2.143 128 G HA2 -0.142 3.818 3.960 0.000 0.000 0.249 128 G HA3 -0.142 3.818 3.960 0.000 0.000 0.249 128 G C 0.184 175.073 174.900 -0.017 0.000 0.981 128 G CA -0.177 44.917 45.100 -0.010 0.000 0.665 128 G HN 0.874 nan 8.290 nan 0.000 0.528 129 G N -1.273 107.504 108.800 -0.038 0.000 2.600 129 G HA2 0.975 4.935 3.960 0.000 0.000 0.303 129 G HA3 0.975 4.935 3.960 0.000 0.000 0.303 129 G C -0.527 174.310 174.900 -0.105 0.000 1.253 129 G CA -0.102 44.964 45.100 -0.056 0.000 0.974 129 G HN 1.741 nan 8.290 nan 0.000 0.483 130 A N 0.111 122.847 122.820 -0.140 0.000 2.485 130 A HA 0.707 5.027 4.320 0.000 0.000 0.285 130 A C -0.586 176.841 177.584 -0.260 0.000 1.045 130 A CA -0.428 51.443 52.037 -0.276 0.000 0.792 130 A CB 1.275 20.035 19.000 -0.400 0.000 1.307 130 A HN 0.862 nan 8.150 nan 0.000 0.406 131 S N 0.860 116.401 115.700 -0.265 0.000 2.473 131 S HA 0.635 5.105 4.470 0.000 0.000 0.307 131 S C -0.369 174.091 174.600 -0.233 0.000 1.094 131 S CA -0.519 57.544 58.200 -0.228 0.000 1.070 131 S CB 1.609 64.709 63.200 -0.166 0.000 1.019 131 S HN 0.751 nan 8.310 nan 0.000 0.480 132 V N 3.862 123.630 119.914 -0.243 0.000 2.370 132 V HA 0.484 4.604 4.120 0.000 0.000 0.283 132 V C -0.192 175.893 176.094 -0.015 0.000 1.023 132 V CA -0.625 61.620 62.300 -0.091 0.000 0.857 132 V CB 1.377 33.175 31.823 -0.040 0.000 0.985 132 V HN 0.665 nan 8.190 nan 0.000 0.443 133 V N 3.702 123.705 119.914 0.148 0.000 2.547 133 V HA 0.512 4.632 4.120 0.000 0.000 0.299 133 V C -0.204 176.017 176.094 0.212 0.000 1.040 133 V CA -0.485 61.879 62.300 0.106 0.000 0.913 133 V CB 1.884 33.603 31.823 -0.173 0.000 0.992 133 V HN 0.997 nan 8.190 nan 0.000 0.449 134 c N 5.509 124.153 118.600 0.072 0.000 2.446 134 c HA 0.716 5.286 4.570 0.000 0.000 0.329 134 c C -1.058 172.935 174.090 -0.162 0.000 1.166 134 c CA -0.652 55.656 56.329 -0.035 0.000 1.341 134 c CB 0.008 42.425 42.510 -0.156 0.000 1.970 134 c HN 0.679 nan 8.230 nan 0.000 0.452 135 F N 5.991 126.040 119.950 0.165 0.000 2.427 135 F HA 0.636 5.164 4.527 0.000 0.000 0.346 135 F C -0.051 175.796 175.800 0.077 0.000 1.120 135 F CA -0.863 57.215 58.000 0.130 0.000 1.033 135 F CB 1.407 40.522 39.000 0.192 0.000 1.126 135 F HN 0.301 nan 8.300 nan 0.000 0.462 136 L N 5.038 126.424 121.223 0.271 0.000 2.335 136 L HA 0.382 4.722 4.340 0.000 0.000 0.268 136 L C -0.307 176.789 176.870 0.376 0.000 1.037 136 L CA -0.241 54.707 54.840 0.181 0.000 0.895 136 L CB 0.147 42.181 42.059 -0.040 0.000 1.266 136 L HN 0.427 nan 8.230 nan 0.000 0.439 137 N N 2.432 121.308 118.700 0.294 0.000 2.473 137 N HA 0.266 5.006 4.740 0.000 0.000 0.291 137 N C -0.200 175.452 175.510 0.238 0.000 1.083 137 N CA -0.559 52.635 53.050 0.240 0.000 0.951 137 N CB 1.115 39.676 38.487 0.123 0.000 1.164 137 N HN 0.466 nan 8.380 nan 0.000 0.480 138 N N 0.099 118.868 118.700 0.115 0.000 2.671 138 N HA -0.219 4.521 4.740 0.000 0.000 0.261 138 N C -1.233 174.368 175.510 0.152 0.000 1.053 138 N CA 0.441 53.523 53.050 0.052 0.000 0.732 138 N CB -1.482 37.038 38.487 0.054 0.000 0.887 138 N HN 0.438 nan 8.380 nan 0.000 0.546 139 F N -1.544 118.487 119.950 0.134 0.000 2.575 139 F HA 0.866 5.393 4.527 0.000 0.000 0.330 139 F C -0.347 175.658 175.800 0.342 0.000 1.056 139 F CA -1.468 56.609 58.000 0.128 0.000 0.964 139 F CB 1.247 40.153 39.000 -0.158 0.000 1.258 139 F HN 0.032 nan 8.300 nan 0.000 0.484 140 Y N 1.058 121.642 120.300 0.474 0.000 2.424 140 Y HA 0.486 5.036 4.550 0.000 0.000 0.323 140 Y C -3.081 173.082 175.900 0.439 0.000 1.174 140 Y CA -2.407 55.946 58.100 0.423 0.000 1.060 140 Y CB 2.266 40.869 38.460 0.237 0.000 1.314 140 Y HN 0.431 nan 8.280 nan 0.000 0.439 141 P HA 0.108 nan 4.420 nan 0.000 0.271 141 P C -0.059 177.205 177.300 -0.060 0.000 1.244 141 P CA -0.007 62.704 63.100 -0.648 0.000 0.793 141 P CB 0.725 32.203 31.700 -0.371 0.000 0.984 142 K N 0.149 120.337 120.400 -0.354 0.000 2.209 142 K HA -0.069 4.252 4.320 0.000 0.000 0.204 142 K C -0.256 176.374 176.600 0.050 0.000 1.048 142 K CA 1.136 57.193 56.287 -0.382 0.000 0.940 142 K CB -0.562 31.253 32.500 -1.141 0.000 0.729 142 K HN 0.349 nan 8.250 nan 0.000 0.451 143 D N 2.013 122.407 120.400 -0.010 0.000 2.389 143 D HA 0.106 4.747 4.640 0.000 0.000 0.263 143 D C -0.283 176.111 176.300 0.158 0.000 1.255 143 D CA 0.619 54.632 54.000 0.023 0.000 0.914 143 D CB 0.771 41.540 40.800 -0.052 0.000 1.116 143 D HN 0.275 nan 8.370 nan 0.000 0.502 144 I N 1.798 122.446 120.570 0.131 0.000 2.775 144 I HA 0.175 4.345 4.170 0.000 0.000 0.295 144 I C -1.631 174.525 176.117 0.066 0.000 1.287 144 I CA -0.805 60.542 61.300 0.079 0.000 1.029 144 I CB 2.553 40.437 38.000 -0.194 0.000 1.282 144 I HN 0.111 nan 8.210 nan 0.000 0.426 145 N N 5.733 124.446 118.700 0.020 0.000 2.399 145 N HA 0.602 5.342 4.740 0.000 0.000 0.280 145 N C -1.711 173.784 175.510 -0.026 0.000 1.008 145 N CA -0.519 52.548 53.050 0.028 0.000 0.894 145 N CB 2.056 40.555 38.487 0.019 0.000 1.273 145 N HN 0.408 nan 8.380 nan 0.000 0.486 146 V N 2.576 122.476 119.914 -0.022 0.000 2.495 146 V HA 0.717 4.837 4.120 0.000 0.000 0.298 146 V C -1.283 174.764 176.094 -0.078 0.000 1.031 146 V CA -0.464 61.771 62.300 -0.109 0.000 0.871 146 V CB 1.364 33.070 31.823 -0.194 0.000 0.988 146 V HN 0.529 nan 8.190 nan 0.000 0.432 147 K N 4.583 124.905 120.400 -0.129 0.000 2.340 147 K HA 0.573 4.893 4.320 0.000 0.000 0.244 147 K C -1.497 175.031 176.600 -0.120 0.000 0.973 147 K CA -0.228 56.033 56.287 -0.042 0.000 0.828 147 K CB 2.049 34.538 32.500 -0.019 0.000 1.226 147 K HN 0.856 nan 8.250 nan 0.000 0.437 148 W N 0.932 122.216 121.300 -0.027 0.000 2.573 148 W HA 0.454 5.114 4.660 0.000 0.000 0.326 148 W C -0.058 176.425 176.519 -0.061 0.000 1.049 148 W CA -0.483 56.844 57.345 -0.031 0.000 1.220 148 W CB 1.640 31.094 29.460 -0.009 0.000 1.373 148 W HN 0.174 nan 8.180 nan 0.000 0.507 149 K N 3.653 124.152 120.400 0.164 0.000 2.471 149 K HA 0.556 4.876 4.320 0.000 0.000 0.252 149 K C -1.092 175.461 176.600 -0.077 0.000 0.938 149 K CA -0.655 55.640 56.287 0.013 0.000 0.796 149 K CB 1.818 34.294 32.500 -0.039 0.000 1.161 149 K HN 0.358 nan 8.250 nan 0.000 0.425 150 I N 3.115 123.565 120.570 -0.200 0.000 2.382 150 I HA 0.132 4.302 4.170 0.000 0.000 0.286 150 I C -0.485 175.401 176.117 -0.385 0.000 1.002 150 I CA -0.477 60.553 61.300 -0.450 0.000 1.135 150 I CB 1.585 39.203 38.000 -0.637 0.000 1.288 150 I HN 0.686 nan 8.210 nan 0.000 0.448 151 D N 5.486 125.673 120.400 -0.355 0.000 2.708 151 D HA -0.199 4.441 4.640 0.000 0.000 0.236 151 D C 1.155 177.363 176.300 -0.153 0.000 1.146 151 D CA 1.637 55.504 54.000 -0.222 0.000 0.662 151 D CB -0.896 39.791 40.800 -0.188 0.000 1.059 151 D HN 1.149 nan 8.370 nan 0.000 0.428 152 G N -1.096 107.620 108.800 -0.140 0.000 2.184 152 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 152 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 152 G C 0.283 175.132 174.900 -0.085 0.000 0.975 152 G CA 0.755 45.797 45.100 -0.096 0.000 0.642 152 G HN 1.183 nan 8.290 nan 0.000 0.536 153 S N -0.538 115.098 115.700 -0.105 0.000 2.482 153 S HA 0.673 5.143 4.470 0.000 0.000 0.303 153 S C -0.306 174.253 174.600 -0.068 0.000 1.091 153 S CA -0.511 57.641 58.200 -0.080 0.000 1.057 153 S CB 2.688 65.839 63.200 -0.082 0.000 1.031 153 S HN 0.470 nan 8.310 nan 0.000 0.485 154 E N 0.967 121.146 120.200 -0.034 0.000 2.376 154 E HA 0.144 4.494 4.350 0.000 0.000 0.266 154 E C -0.374 176.227 176.600 0.001 0.000 1.009 154 E CA -0.299 56.100 56.400 -0.002 0.000 0.902 154 E CB 0.495 30.200 29.700 0.008 0.000 0.972 154 E HN 0.509 nan 8.360 nan 0.000 0.439 155 R N 3.234 123.755 120.500 0.035 0.000 2.360 155 R HA 0.138 4.478 4.340 0.000 0.000 0.318 155 R C -0.046 176.289 176.300 0.058 0.000 0.950 155 R CA 0.023 56.136 56.100 0.021 0.000 0.837 155 R CB 0.895 31.193 30.300 -0.004 0.000 1.165 155 R HN 0.609 nan 8.270 nan 0.000 0.458 156 Q N 1.810 121.631 119.800 0.036 0.000 2.378 156 Q HA 0.159 4.499 4.340 0.000 0.000 0.229 156 Q C -0.208 175.809 176.000 0.028 0.000 0.882 156 Q CA 0.047 55.878 55.803 0.047 0.000 0.936 156 Q CB 0.461 29.223 28.738 0.040 0.000 1.092 156 Q HN 0.646 nan 8.270 nan 0.000 0.535 157 N N -0.182 118.523 118.700 0.008 0.000 2.479 157 N HA 0.256 4.997 4.740 0.000 0.000 0.285 157 N C 0.562 176.055 175.510 -0.028 0.000 1.075 157 N CA 0.596 53.645 53.050 -0.002 0.000 0.967 157 N CB 1.553 40.041 38.487 0.002 0.000 1.137 157 N HN 0.188 nan 8.380 nan 0.000 0.472 158 G N 0.161 108.942 108.800 -0.033 0.000 2.144 158 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 158 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 158 G C -0.556 174.281 174.900 -0.106 0.000 0.988 158 G CA 0.101 45.161 45.100 -0.066 0.000 0.659 158 G HN 0.587 nan 8.290 nan 0.000 0.522 159 V N 2.099 121.974 119.914 -0.066 0.000 2.407 159 V HA 0.676 4.797 4.120 0.000 0.000 0.278 159 V C 0.266 176.362 176.094 0.003 0.000 1.037 159 V CA -0.809 61.461 62.300 -0.050 0.000 0.900 159 V CB 1.780 33.633 31.823 0.050 0.000 0.983 159 V HN 0.306 nan 8.190 nan 0.000 0.459 160 L N 5.876 127.094 121.223 -0.008 0.000 2.343 160 L HA 0.638 4.978 4.340 0.000 0.000 0.278 160 L C -0.802 176.058 176.870 -0.016 0.000 0.996 160 L CA -0.066 54.775 54.840 0.003 0.000 0.831 160 L CB 1.626 43.675 42.059 -0.016 0.000 1.232 160 L HN 0.618 nan 8.230 nan 0.000 0.413 161 N N 2.393 121.065 118.700 -0.047 0.000 2.370 161 N HA 0.531 5.271 4.740 0.000 0.000 0.303 161 N C -1.025 174.268 175.510 -0.361 0.000 1.103 161 N CA -0.267 52.612 53.050 -0.284 0.000 0.848 161 N CB 2.272 40.498 38.487 -0.435 0.000 1.235 161 N HN 0.517 nan 8.380 nan 0.000 0.496 162 S N 0.812 116.186 115.700 -0.543 0.000 2.536 162 S HA 0.653 5.123 4.470 0.000 0.000 0.271 162 S C -1.774 172.665 174.600 -0.268 0.000 1.134 162 S CA -0.728 57.353 58.200 -0.199 0.000 0.897 162 S CB 0.773 63.978 63.200 0.009 0.000 1.094 162 S HN 0.425 nan 8.310 nan 0.000 0.473 163 W N 2.435 123.816 121.300 0.135 0.000 2.781 163 W HA 0.407 5.067 4.660 0.000 0.000 0.345 163 W C 0.275 176.876 176.519 0.136 0.000 1.085 163 W CA -0.882 56.557 57.345 0.157 0.000 1.198 163 W CB 1.716 31.263 29.460 0.145 0.000 1.423 163 W HN 0.771 nan 8.180 nan 0.000 0.532 164 T N -1.549 113.222 114.554 0.362 0.000 2.902 164 T HA 0.177 4.527 4.350 0.000 0.000 0.280 164 T C -0.190 174.673 174.700 0.272 0.000 0.992 164 T CA -0.523 61.717 62.100 0.233 0.000 1.015 164 T CB 2.153 71.099 68.868 0.130 0.000 1.044 164 T HN 0.221 nan 8.240 nan 0.000 0.520 165 D N -0.175 120.327 120.400 0.170 0.000 2.383 165 D HA 0.096 4.736 4.640 0.000 0.000 0.248 165 D C 0.060 176.369 176.300 0.015 0.000 1.170 165 D CA -0.390 53.705 54.000 0.157 0.000 0.977 165 D CB 1.014 41.867 40.800 0.088 0.000 1.120 165 D HN 0.682 nan 8.370 nan 0.000 0.481 166 Q N 1.101 120.828 119.800 -0.122 0.000 2.286 166 Q HA -0.042 4.299 4.340 0.000 0.000 0.290 166 Q C -0.765 175.078 176.000 -0.262 0.000 1.049 166 Q CA -0.056 55.436 55.803 -0.519 0.000 0.923 166 Q CB 0.483 28.948 28.738 -0.454 0.000 1.183 166 Q HN 0.275 nan 8.270 nan 0.000 0.383 167 D N 1.638 121.871 120.400 -0.278 0.000 2.383 167 D HA -0.002 4.638 4.640 0.000 0.000 0.252 167 D C 0.721 176.944 176.300 -0.127 0.000 1.166 167 D CA 0.323 54.229 54.000 -0.156 0.000 0.879 167 D CB 1.024 41.741 40.800 -0.139 0.000 1.164 167 D HN 0.575 nan 8.370 nan 0.000 0.462 168 S N 4.136 119.785 115.700 -0.084 0.000 2.382 168 S HA -0.180 4.290 4.470 0.000 0.000 0.228 168 S C 1.595 176.158 174.600 -0.062 0.000 1.027 168 S CA 0.536 58.698 58.200 -0.064 0.000 0.991 168 S CB -0.144 63.031 63.200 -0.043 0.000 0.823 168 S HN 0.417 nan 8.310 nan 0.000 0.469 169 K N 2.167 122.531 120.400 -0.060 0.000 2.057 169 K HA -0.045 4.275 4.320 0.000 0.000 0.206 169 K C 1.114 177.679 176.600 -0.059 0.000 1.050 169 K CA 1.723 57.979 56.287 -0.051 0.000 0.935 169 K CB -0.523 31.951 32.500 -0.044 0.000 0.715 169 K HN 0.778 nan 8.250 nan 0.000 0.439 170 D N -2.368 117.987 120.400 -0.075 0.000 2.539 170 D HA 0.116 4.756 4.640 0.000 0.000 0.232 170 D C -0.309 175.922 176.300 -0.114 0.000 1.256 170 D CA -0.125 53.828 54.000 -0.079 0.000 0.810 170 D CB 0.365 41.131 40.800 -0.057 0.000 1.090 170 D HN -0.132 nan 8.370 nan 0.000 0.519 171 S N -0.604 115.010 115.700 -0.144 0.000 3.476 171 S HA -0.174 4.296 4.470 0.000 0.000 0.309 171 S C 0.573 175.046 174.600 -0.211 0.000 1.222 171 S CA 1.197 59.279 58.200 -0.196 0.000 0.922 171 S CB -2.320 60.752 63.200 -0.212 0.000 1.023 171 S HN 0.871 nan 8.310 nan 0.000 0.591 172 T N -1.401 113.039 114.554 -0.190 0.000 2.923 172 T HA 0.763 5.113 4.350 0.000 0.000 0.281 172 T C -0.328 174.138 174.700 -0.391 0.000 0.995 172 T CA -0.628 61.388 62.100 -0.141 0.000 0.985 172 T CB 1.076 69.909 68.868 -0.057 0.000 1.114 172 T HN 0.154 nan 8.240 nan 0.000 0.548 173 Y N -0.675 119.425 120.300 -0.333 0.000 2.549 173 Y HA 0.659 5.209 4.550 0.000 0.000 0.339 173 Y C 0.490 175.965 175.900 -0.707 0.000 1.053 173 Y CA -0.795 57.016 58.100 -0.480 0.000 1.105 173 Y CB 2.589 40.697 38.460 -0.587 0.000 1.258 173 Y HN 0.752 nan 8.280 nan 0.000 0.478 174 S N 2.642 118.272 115.700 -0.116 0.000 2.570 174 S HA 0.707 5.177 4.470 0.000 0.000 0.286 174 S C -1.277 173.495 174.600 0.286 0.000 1.099 174 S CA -0.879 57.374 58.200 0.087 0.000 0.913 174 S CB 1.822 65.063 63.200 0.069 0.000 1.085 174 S HN 0.655 nan 8.310 nan 0.000 0.480 175 M N 1.954 121.781 119.600 0.378 0.000 2.484 175 M HA 0.629 5.110 4.480 0.000 0.000 0.289 175 M C -1.552 174.819 176.300 0.118 0.000 1.206 175 M CA -0.343 55.030 55.300 0.122 0.000 0.892 175 M CB 2.133 34.740 32.600 0.011 0.000 1.712 175 M HN 0.619 nan 8.290 nan 0.000 0.462 176 S N 1.715 117.404 115.700 -0.018 0.000 2.500 176 S HA 0.709 5.180 4.470 0.000 0.000 0.301 176 S C -1.509 173.028 174.600 -0.105 0.000 1.092 176 S CA -0.439 57.803 58.200 0.069 0.000 1.030 176 S CB 1.777 65.109 63.200 0.221 0.000 1.031 176 S HN 0.717 nan 8.310 nan 0.000 0.483 177 S N 3.015 118.690 115.700 -0.042 0.000 2.647 177 S HA 0.668 5.138 4.470 0.000 0.000 0.300 177 S C -1.112 173.634 174.600 0.243 0.000 1.129 177 S CA -0.388 57.871 58.200 0.098 0.000 1.029 177 S CB 1.202 64.504 63.200 0.169 0.000 1.007 177 S HN 0.733 nan 8.310 nan 0.000 0.484 178 T N 4.954 119.567 114.554 0.098 0.000 2.792 178 T HA 0.518 4.869 4.350 0.000 0.000 0.280 178 T C -1.050 173.500 174.700 -0.251 0.000 0.990 178 T CA -0.424 61.645 62.100 -0.051 0.000 0.960 178 T CB 1.164 69.982 68.868 -0.083 0.000 0.939 178 T HN 0.540 nan 8.240 nan 0.000 0.439 179 L N 3.726 124.593 121.223 -0.594 0.000 2.305 179 L HA 0.657 4.997 4.340 0.000 0.000 0.284 179 L C -0.442 176.190 176.870 -0.396 0.000 1.013 179 L CA 0.128 54.541 54.840 -0.711 0.000 0.819 179 L CB 1.323 42.561 42.059 -1.369 0.000 1.227 179 L HN 0.578 nan 8.230 nan 0.000 0.417 180 T N 6.221 120.631 114.554 -0.240 0.000 2.797 180 T HA 0.765 5.115 4.350 0.000 0.000 0.279 180 T C -0.419 174.225 174.700 -0.092 0.000 0.991 180 T CA -0.267 61.739 62.100 -0.155 0.000 0.979 180 T CB 1.203 70.003 68.868 -0.114 0.000 0.943 180 T HN 0.456 nan 8.240 nan 0.000 0.444 181 L N 1.379 122.570 121.223 -0.053 0.000 2.250 181 L HA 0.698 5.038 4.340 0.000 0.000 0.252 181 L C 0.740 177.621 176.870 0.017 0.000 1.054 181 L CA -1.247 53.605 54.840 0.021 0.000 0.856 181 L CB 1.391 43.526 42.059 0.125 0.000 1.443 181 L HN 0.671 nan 8.230 nan 0.000 0.427 182 T N -3.368 111.216 114.554 0.050 0.000 2.849 182 T HA 0.216 4.566 4.350 0.000 0.000 0.284 182 T C 0.773 175.515 174.700 0.071 0.000 1.004 182 T CA -0.505 61.617 62.100 0.038 0.000 1.021 182 T CB 1.214 70.104 68.868 0.036 0.000 1.013 182 T HN 0.695 nan 8.240 nan 0.000 0.527 183 K N 0.425 120.855 120.400 0.049 0.000 2.057 183 K HA -0.183 4.137 4.320 0.000 0.000 0.207 183 K C 1.343 178.019 176.600 0.127 0.000 1.049 183 K CA 1.767 58.105 56.287 0.085 0.000 0.931 183 K CB -0.323 32.203 32.500 0.044 0.000 0.714 183 K HN 0.615 nan 8.250 nan 0.000 0.440 184 D N 0.809 121.251 120.400 0.071 0.000 2.097 184 D HA -0.188 4.453 4.640 0.000 0.000 0.195 184 D C 1.830 178.144 176.300 0.024 0.000 0.989 184 D CA 1.151 55.175 54.000 0.041 0.000 0.827 184 D CB -0.095 40.715 40.800 0.018 0.000 0.966 184 D HN 0.440 nan 8.370 nan 0.000 0.456 185 E N -0.544 119.685 120.200 0.048 0.000 2.106 185 E HA -0.194 4.157 4.350 0.000 0.000 0.192 185 E C 2.084 178.713 176.600 0.049 0.000 0.984 185 E CA 0.392 56.800 56.400 0.012 0.000 0.806 185 E CB -0.100 29.662 29.700 0.102 0.000 0.750 185 E HN 0.267 nan 8.360 nan 0.000 0.458 186 Y N 1.865 122.221 120.300 0.093 0.000 2.151 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 186 Y C 1.534 177.532 175.900 0.163 0.000 1.166 186 Y CA 1.993 60.211 58.100 0.197 0.000 1.163 186 Y CB -0.055 38.441 38.460 0.061 0.000 0.974 186 Y HN 0.040 nan 8.280 nan 0.000 0.511 187 E N -0.434 119.741 120.200 -0.042 0.000 2.511 187 E HA -0.084 4.266 4.350 0.000 0.000 0.196 187 E C 1.808 178.315 176.600 -0.155 0.000 1.066 187 E CA 0.078 56.403 56.400 -0.125 0.000 0.871 187 E CB 0.029 29.732 29.700 0.005 0.000 0.863 187 E HN 0.382 nan 8.360 nan 0.000 0.520 188 R N -0.134 120.211 120.500 -0.258 0.000 2.290 188 R HA 0.059 4.399 4.340 0.000 0.000 0.197 188 R C 0.367 176.441 176.300 -0.377 0.000 0.913 188 R CA 0.231 56.125 56.100 -0.344 0.000 1.040 188 R CB 0.449 30.473 30.300 -0.461 0.000 0.992 188 R HN 0.089 nan 8.270 nan 0.000 0.500 189 H N -1.573 117.452 119.070 -0.074 0.000 2.676 189 H HA 0.303 4.859 4.556 0.000 0.000 0.352 189 H C -0.066 175.190 175.328 -0.121 0.000 1.193 189 H CA -0.601 55.363 56.048 -0.140 0.000 1.243 189 H CB 1.681 31.280 29.762 -0.271 0.000 1.751 189 H HN -0.004 nan 8.280 nan 0.000 0.567 190 N N -0.550 118.131 118.700 -0.031 0.000 2.742 190 N HA 0.023 4.764 4.740 0.000 0.000 0.233 190 N C -0.405 175.060 175.510 -0.075 0.000 1.033 190 N CA -0.028 53.008 53.050 -0.023 0.000 0.993 190 N CB 0.437 38.910 38.487 -0.024 0.000 1.544 190 N HN 0.203 nan 8.380 nan 0.000 0.459 191 S N 0.350 115.916 115.700 -0.224 0.000 2.457 191 S HA 0.368 4.838 4.470 0.000 0.000 0.289 191 S C -1.343 172.950 174.600 -0.511 0.000 1.163 191 S CA -0.410 57.629 58.200 -0.268 0.000 1.078 191 S CB 0.321 63.411 63.200 -0.184 0.000 0.987 191 S HN 0.165 nan 8.310 nan 0.000 0.482 192 Y N 1.363 121.387 120.300 -0.460 0.000 2.328 192 Y HA 0.405 4.955 4.550 0.000 0.000 0.333 192 Y C 0.544 176.334 175.900 -0.182 0.000 0.958 192 Y CA -0.592 57.309 58.100 -0.332 0.000 1.167 192 Y CB 1.577 39.700 38.460 -0.562 0.000 1.151 192 Y HN 0.464 nan 8.280 nan 0.000 0.470 193 T N 2.711 117.294 114.554 0.047 0.000 2.807 193 T HA 0.268 4.619 4.350 0.000 0.000 0.279 193 T C -1.053 173.563 174.700 -0.140 0.000 0.993 193 T CA -0.540 61.544 62.100 -0.028 0.000 0.970 193 T CB 1.030 69.851 68.868 -0.077 0.000 0.950 193 T HN 0.711 nan 8.240 nan 0.000 0.441 194 c N 4.224 122.605 118.600 -0.365 0.000 2.255 194 c HA 0.578 5.148 4.570 0.000 0.000 0.326 194 c C 0.099 173.935 174.090 -0.423 0.000 1.258 194 c CA -0.466 55.402 56.329 -0.767 0.000 1.676 194 c CB -1.041 40.984 42.510 -0.808 0.000 2.314 194 c HN 0.983 nan 8.230 nan 0.000 0.509 195 E N 4.365 124.337 120.200 -0.380 0.000 2.191 195 E HA 0.651 5.001 4.350 0.000 0.000 0.263 195 E C -0.783 175.692 176.600 -0.207 0.000 0.881 195 E CA -0.257 56.006 56.400 -0.228 0.000 0.757 195 E CB 1.621 31.229 29.700 -0.154 0.000 1.147 195 E HN 0.888 nan 8.360 nan 0.000 0.414 196 A N 3.304 126.019 122.820 -0.175 0.000 2.325 196 A HA 0.635 4.955 4.320 0.000 0.000 0.333 196 A C -0.487 177.043 177.584 -0.090 0.000 1.155 196 A CA -0.525 51.419 52.037 -0.155 0.000 0.814 196 A CB 1.826 20.701 19.000 -0.209 0.000 1.206 196 A HN 0.539 nan 8.150 nan 0.000 0.482 197 T N 2.249 116.767 114.554 -0.060 0.000 2.786 197 T HA 0.560 4.911 4.350 0.000 0.000 0.283 197 T C -0.883 173.845 174.700 0.047 0.000 0.992 197 T CA -0.054 62.038 62.100 -0.014 0.000 0.954 197 T CB 0.175 69.033 68.868 -0.017 0.000 0.934 197 T HN 0.678 nan 8.240 nan 0.000 0.440 198 H N 1.753 120.776 119.070 -0.078 0.000 2.996 198 H HA 0.276 4.832 4.556 0.000 0.000 0.368 198 H C 0.772 176.083 175.328 -0.029 0.000 1.185 198 H CA -0.668 55.338 56.048 -0.069 0.000 1.160 198 H CB 1.930 31.631 29.762 -0.101 0.000 1.820 198 H HN 0.590 nan 8.280 nan 0.000 0.547 199 K N 1.109 121.219 120.400 -0.484 0.000 2.127 199 K HA -0.152 4.168 4.320 0.000 0.000 0.208 199 K C 1.178 177.680 176.600 -0.164 0.000 1.047 199 K CA 2.326 58.421 56.287 -0.320 0.000 0.927 199 K CB -0.164 32.100 32.500 -0.394 0.000 0.716 199 K HN 0.623 nan 8.250 nan 0.000 0.450 200 T N -1.931 112.559 114.554 -0.107 0.000 3.227 200 T HA 0.040 4.390 4.350 0.000 0.000 0.257 200 T C 0.508 175.246 174.700 0.064 0.000 1.162 200 T CA 0.088 62.229 62.100 0.068 0.000 1.051 200 T CB 0.071 69.075 68.868 0.227 0.000 0.953 200 T HN 0.079 nan 8.240 nan 0.000 0.535 201 S N 0.333 116.054 115.700 0.035 0.000 2.566 201 S HA 0.438 4.909 4.470 0.000 0.000 0.273 201 S C 0.958 175.561 174.600 0.005 0.000 1.157 201 S CA -0.184 58.032 58.200 0.026 0.000 0.938 201 S CB 1.656 64.878 63.200 0.036 0.000 1.087 201 S HN 0.402 nan 8.310 nan 0.000 0.474 202 T N 0.559 115.114 114.554 0.001 0.000 3.055 202 T HA 0.167 4.517 4.350 0.000 0.000 0.265 202 T C 0.781 175.476 174.700 -0.007 0.000 1.111 202 T CA 0.772 62.869 62.100 -0.005 0.000 1.118 202 T CB -0.365 68.500 68.868 -0.004 0.000 0.909 202 T HN 0.730 nan 8.240 nan 0.000 0.501 203 S N 1.379 117.075 115.700 -0.006 0.000 2.600 203 S HA 0.678 5.148 4.470 0.000 0.000 0.300 203 S C -3.168 171.424 174.600 -0.014 0.000 1.087 203 S CA -1.871 56.322 58.200 -0.011 0.000 0.965 203 S CB 1.843 65.036 63.200 -0.011 0.000 1.089 203 S HN 0.109 nan 8.310 nan 0.000 0.496 204 P HA 0.218 nan 4.420 nan 0.000 0.266 204 P C -0.821 176.455 177.300 -0.040 0.000 1.195 204 P CA -0.158 62.920 63.100 -0.035 0.000 0.768 204 P CB 0.237 31.910 31.700 -0.045 0.000 0.838 205 I N 2.545 123.084 120.570 -0.051 0.000 2.312 205 I HA 0.187 4.357 4.170 0.000 0.000 0.291 205 I C 0.407 176.472 176.117 -0.085 0.000 1.031 205 I CA -0.527 60.738 61.300 -0.057 0.000 1.293 205 I CB 0.991 38.954 38.000 -0.061 0.000 1.403 205 I HN 0.022 nan 8.210 nan 0.000 0.484 206 V N 6.325 126.195 119.914 -0.072 0.000 2.628 206 V HA 0.540 4.660 4.120 0.000 0.000 0.306 206 V C -0.285 175.764 176.094 -0.075 0.000 1.045 206 V CA -0.716 61.532 62.300 -0.086 0.000 0.905 206 V CB 2.204 33.986 31.823 -0.068 0.000 0.997 206 V HN 0.599 nan 8.190 nan 0.000 0.436 207 K N 2.498 122.842 120.400 -0.092 0.000 2.535 207 K HA 0.742 5.062 4.320 0.000 0.000 0.250 207 K C -0.944 175.634 176.600 -0.037 0.000 0.948 207 K CA -0.139 56.112 56.287 -0.060 0.000 0.796 207 K CB 2.033 34.485 32.500 -0.080 0.000 1.216 207 K HN 0.917 nan 8.250 nan 0.000 0.432 208 S N 1.954 117.667 115.700 0.022 0.000 2.638 208 S HA 0.839 5.309 4.470 0.000 0.000 0.274 208 S C -1.222 173.482 174.600 0.173 0.000 1.157 208 S CA -1.004 57.228 58.200 0.052 0.000 0.826 208 S CB 0.939 64.127 63.200 -0.019 0.000 1.139 208 S HN 0.598 nan 8.310 nan 0.000 0.474 209 F N -0.911 119.101 119.950 0.103 0.000 2.631 209 F HA 0.828 5.355 4.527 0.000 0.000 0.308 209 F C -1.681 174.210 175.800 0.151 0.000 1.097 209 F CA -0.984 57.077 58.000 0.102 0.000 0.952 209 F CB 1.022 40.077 39.000 0.091 0.000 1.307 209 F HN 0.518 nan 8.300 nan 0.000 0.450 210 N N 1.643 120.508 118.700 0.275 0.000 2.372 210 N HA 0.511 5.251 4.740 0.000 0.000 0.285 210 N C -1.286 174.424 175.510 0.333 0.000 1.008 210 N CA -1.002 52.150 53.050 0.171 0.000 0.880 210 N CB 1.682 40.225 38.487 0.095 0.000 1.239 210 N HN 0.765 nan 8.380 nan 0.000 0.484 211 R N 0.905 121.592 120.500 0.312 0.000 2.536 211 R HA 0.652 4.992 4.340 0.000 0.000 0.279 211 R C -0.591 175.790 176.300 0.134 0.000 1.001 211 R CA -0.521 55.748 56.100 0.283 0.000 1.027 211 R CB 0.953 31.415 30.300 0.270 0.000 1.096 211 R HN 0.502 nan 8.270 nan 0.000 0.502 212 N N -0.797 117.964 118.700 0.101 0.000 3.687 212 N HA 0.258 4.998 4.740 0.000 0.000 0.348 212 N C -1.784 173.757 175.510 0.051 0.000 1.430 212 N CA -0.760 52.326 53.050 0.059 0.000 0.697 212 N CB 1.097 39.617 38.487 0.054 0.000 3.045 212 N HN 0.567 nan 8.380 nan 0.000 0.516 213 E N 0.434 120.658 120.200 0.040 0.000 2.294 213 E HA 0.584 4.934 4.350 0.000 0.000 0.272 213 E C -1.413 175.205 176.600 0.029 0.000 0.896 213 E CA -0.247 56.173 56.400 0.034 0.000 0.802 213 E CB 1.624 31.339 29.700 0.025 0.000 1.267 213 E HN 0.644 nan 8.360 nan 0.000 0.406 214 C N 0.000 119.317 119.300 0.029 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.032 59.018 0.024 0.000 1.963 214 C CB 0.000 27.753 27.740 0.022 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568