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 1yee_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLSWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFTGSGSGTD FTLKISRVEA ADLGLYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD 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 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 I N 1.169 121.717 120.570 -0.037 0.000 2.533 2 I HA 0.133 4.260 4.170 -0.072 0.000 0.284 2 I C 0.536 176.655 176.117 0.004 0.000 1.109 2 I CA -0.254 61.026 61.300 -0.033 0.000 1.412 2 I CB 0.204 38.208 38.000 0.007 0.000 1.396 2 I HN 0.106 nan 8.210 nan 0.000 0.543 3 V N 7.499 127.418 119.914 0.009 0.000 2.465 3 V HA 0.317 4.394 4.120 -0.072 0.000 0.279 3 V C 0.472 176.591 176.094 0.042 0.000 1.045 3 V CA -0.594 61.722 62.300 0.027 0.000 0.938 3 V CB 1.378 33.217 31.823 0.026 0.000 0.986 3 V HN 0.534 nan 8.190 nan 0.000 0.467 4 M N 3.843 123.473 119.600 0.050 0.000 2.101 4 M HA 0.379 4.816 4.480 -0.072 0.000 0.340 4 M C -0.170 176.173 176.300 0.071 0.000 1.057 4 M CA -0.154 55.178 55.300 0.054 0.000 0.984 4 M CB 1.096 33.713 32.600 0.028 0.000 1.560 4 M HN 0.589 nan 8.290 nan 0.000 0.435 5 T N 3.912 118.513 114.554 0.078 0.000 2.758 5 T HA 0.479 4.785 4.350 -0.072 0.000 0.285 5 T C 0.076 174.838 174.700 0.103 0.000 0.981 5 T CA -0.558 61.592 62.100 0.083 0.000 0.965 5 T CB 1.300 70.210 68.868 0.070 0.000 0.927 5 T HN 0.485 nan 8.240 nan 0.000 0.448 6 Q N 1.863 121.729 119.800 0.111 0.000 2.274 6 Q HA 0.693 4.990 4.340 -0.072 0.000 0.260 6 Q C -0.536 175.533 176.000 0.114 0.000 0.974 6 Q CA -0.824 55.063 55.803 0.139 0.000 0.876 6 Q CB 1.788 30.619 28.738 0.155 0.000 1.297 6 Q HN 0.819 nan 8.270 nan 0.000 0.446 7 S N 0.928 116.701 115.700 0.121 0.000 2.533 7 S HA 0.642 5.069 4.470 -0.072 0.000 0.271 7 S C -2.846 171.799 174.600 0.075 0.000 1.143 7 S CA -1.361 56.889 58.200 0.083 0.000 0.891 7 S CB 1.958 65.197 63.200 0.066 0.000 1.105 7 S HN 0.349 nan 8.310 nan 0.000 0.468 8 P HA 0.273 nan 4.420 nan 0.000 0.276 8 P C 0.477 177.805 177.300 0.047 0.000 1.261 8 P CA -0.676 62.448 63.100 0.040 0.000 0.800 8 P CB 0.606 32.320 31.700 0.024 0.000 1.066 9 L N -0.876 120.371 121.223 0.040 0.000 2.291 9 L HA 0.044 4.341 4.340 -0.072 0.000 0.214 9 L C 1.411 178.303 176.870 0.037 0.000 1.120 9 L CA 1.788 56.652 54.840 0.040 0.000 0.799 9 L CB -1.204 40.874 42.059 0.032 0.000 0.925 9 L HN 0.555 nan 8.230 nan 0.000 0.446 10 T N -0.122 114.452 114.554 0.034 0.000 2.942 10 T HA 0.550 4.857 4.350 -0.072 0.000 0.327 10 T C -1.733 172.988 174.700 0.034 0.000 1.360 10 T CA -0.611 61.512 62.100 0.039 0.000 1.055 10 T CB 1.242 70.131 68.868 0.034 0.000 1.261 10 T HN -0.047 nan 8.240 nan 0.000 0.485 11 L N 1.149 122.395 121.223 0.039 0.000 2.445 11 L HA 0.929 5.226 4.340 -0.072 0.000 0.262 11 L C -0.573 176.327 176.870 0.049 0.000 0.974 11 L CA -0.865 53.992 54.840 0.028 0.000 0.822 11 L CB 1.610 43.668 42.059 -0.003 0.000 1.339 11 L HN 0.506 nan 8.230 nan 0.000 0.409 12 S N 1.518 117.250 115.700 0.054 0.000 2.474 12 S HA 0.903 5.330 4.470 -0.072 0.000 0.321 12 S C -0.761 173.869 174.600 0.051 0.000 1.080 12 S CA -0.332 57.919 58.200 0.085 0.000 1.106 12 S CB 0.748 64.024 63.200 0.126 0.000 0.984 12 S HN 0.587 nan 8.310 nan 0.000 0.464 13 V N 3.842 123.775 119.914 0.032 0.000 2.769 13 V HA 0.611 4.688 4.120 -0.072 0.000 0.312 13 V C 0.518 176.607 176.094 -0.008 0.000 1.061 13 V CA -0.949 61.351 62.300 0.000 0.000 0.931 13 V CB 2.108 33.913 31.823 -0.030 0.000 1.010 13 V HN 0.896 nan 8.190 nan 0.000 0.433 14 T N 1.917 116.460 114.554 -0.019 0.000 2.909 14 T HA 0.589 4.896 4.350 -0.072 0.000 0.286 14 T C -0.002 174.673 174.700 -0.042 0.000 1.002 14 T CA -0.463 61.618 62.100 -0.032 0.000 1.074 14 T CB 0.582 69.434 68.868 -0.027 0.000 0.984 14 T HN 0.418 nan 8.240 nan 0.000 0.495 15 I N 2.900 123.441 120.570 -0.048 0.000 2.775 15 I HA 0.254 4.380 4.170 -0.072 0.000 0.290 15 I C 1.723 177.812 176.117 -0.047 0.000 1.203 15 I CA 1.390 62.661 61.300 -0.048 0.000 1.433 15 I CB 0.116 38.088 38.000 -0.047 0.000 1.354 15 I HN 1.168 nan 8.210 nan 0.000 0.579 16 G N 4.118 112.886 108.800 -0.053 0.000 2.213 16 G HA2 -0.176 3.741 3.960 -0.072 0.000 0.236 16 G HA3 -0.176 3.741 3.960 -0.072 0.000 0.236 16 G C 0.200 175.066 174.900 -0.057 0.000 0.991 16 G CA -0.449 44.620 45.100 -0.052 0.000 0.629 16 G HN 0.525 nan 8.290 nan 0.000 0.517 17 Q N 0.533 120.297 119.800 -0.060 0.000 2.204 17 Q HA 0.600 4.897 4.340 -0.072 0.000 0.254 17 Q C -2.522 173.428 176.000 -0.083 0.000 0.981 17 Q CA -1.741 54.025 55.803 -0.061 0.000 0.897 17 Q CB 1.718 30.427 28.738 -0.048 0.000 1.273 17 Q HN 0.252 nan 8.270 nan 0.000 0.464 18 P HA 0.496 nan 4.420 nan 0.000 0.278 18 P C -1.506 175.727 177.300 -0.110 0.000 1.258 18 P CA -0.345 62.690 63.100 -0.109 0.000 0.811 18 P CB 1.010 32.654 31.700 -0.093 0.000 1.063 19 A N 0.615 123.350 122.820 -0.142 0.000 2.606 19 A HA 0.775 5.052 4.320 -0.072 0.000 0.293 19 A C -1.140 176.343 177.584 -0.169 0.000 1.082 19 A CA -0.391 51.559 52.037 -0.145 0.000 0.685 19 A CB 1.247 20.146 19.000 -0.168 0.000 1.284 19 A HN 0.557 nan 8.150 nan 0.000 0.408 20 S N 0.200 115.809 115.700 -0.152 0.000 2.535 20 S HA 0.764 5.191 4.470 -0.072 0.000 0.272 20 S C -1.171 173.348 174.600 -0.135 0.000 1.149 20 S CA -0.536 57.568 58.200 -0.160 0.000 0.888 20 S CB 0.728 63.860 63.200 -0.113 0.000 1.110 20 S HN 0.841 nan 8.310 nan 0.000 0.463 21 I N 2.114 122.583 120.570 -0.169 0.000 2.646 21 I HA 0.641 4.768 4.170 -0.072 0.000 0.299 21 I C 0.012 176.168 176.117 0.065 0.000 1.036 21 I CA -0.743 60.519 61.300 -0.063 0.000 1.074 21 I CB 2.280 40.226 38.000 -0.090 0.000 1.258 21 I HN 0.726 nan 8.210 nan 0.000 0.430 22 S N 3.768 119.580 115.700 0.187 0.000 2.532 22 S HA 0.639 5.066 4.470 -0.072 0.000 0.301 22 S C -1.236 173.584 174.600 0.366 0.000 1.083 22 S CA -0.438 57.919 58.200 0.262 0.000 1.025 22 S CB 1.565 64.850 63.200 0.142 0.000 1.056 22 S HN 0.768 nan 8.310 nan 0.000 0.494 23 c N 5.572 124.413 118.600 0.402 0.000 2.481 23 c HA 0.725 5.252 4.570 -0.072 0.000 0.324 23 c C -1.213 173.036 174.090 0.266 0.000 1.170 23 c CA -0.659 55.843 56.329 0.289 0.000 1.361 23 c CB 0.871 43.469 42.510 0.148 0.000 1.977 23 c HN 0.891 nan 8.230 nan 0.000 0.459 24 K N 3.559 124.067 120.400 0.180 0.000 2.345 24 K HA 0.568 4.845 4.320 -0.072 0.000 0.255 24 K C -0.258 176.427 176.600 0.143 0.000 0.934 24 K CA 0.065 56.443 56.287 0.152 0.000 0.801 24 K CB 2.222 34.778 32.500 0.094 0.000 1.137 24 K HN 0.931 nan 8.250 nan 0.000 0.424 25 S N 0.485 116.288 115.700 0.171 0.000 2.608 25 S HA 0.187 4.614 4.470 -0.072 0.000 0.291 25 S C 1.144 175.799 174.600 0.091 0.000 1.146 25 S CA -0.508 57.775 58.200 0.138 0.000 1.043 25 S CB 1.518 64.835 63.200 0.196 0.000 1.037 25 S HN 0.557 nan 8.310 nan 0.000 0.520 26 S N 1.048 116.782 115.700 0.057 0.000 2.453 26 S HA -0.035 4.392 4.470 -0.072 0.000 0.231 26 S C 1.172 175.781 174.600 0.015 0.000 1.005 26 S CA 0.755 58.971 58.200 0.026 0.000 0.949 26 S CB -0.634 62.568 63.200 0.003 0.000 0.774 26 S HN 1.134 nan 8.310 nan 0.000 0.510 27 S N 0.667 116.388 115.700 0.036 0.000 2.700 27 S HA 0.121 4.548 4.470 -0.072 0.000 0.272 27 S C 0.838 175.453 174.600 0.023 0.000 1.052 27 S CA -0.069 58.150 58.200 0.031 0.000 1.317 27 S CB -0.532 62.691 63.200 0.037 0.000 1.212 27 S HN 0.580 nan 8.310 nan 0.000 0.675 28 N N 2.069 120.784 118.700 0.024 0.000 2.270 28 N HA 0.269 4.966 4.740 -0.072 0.000 0.198 28 N C 1.221 176.723 175.510 -0.014 0.000 1.117 28 N CA 0.720 53.780 53.050 0.016 0.000 0.845 28 N CB -0.031 38.481 38.487 0.042 0.000 0.980 28 N HN 0.702 nan 8.380 nan 0.000 0.486 29 G N 0.014 108.797 108.800 -0.028 0.000 2.159 29 G HA2 -0.296 3.621 3.960 -0.072 0.000 0.256 29 G HA3 -0.296 3.621 3.960 -0.072 0.000 0.256 29 G C -0.256 174.586 174.900 -0.096 0.000 0.977 29 G CA 0.308 45.382 45.100 -0.044 0.000 0.652 29 G HN 0.492 nan 8.290 nan 0.000 0.531 30 K N 0.118 120.408 120.400 -0.184 0.000 2.156 30 K HA 0.658 4.935 4.320 -0.072 0.000 0.250 30 K C -0.503 175.821 176.600 -0.459 0.000 0.955 30 K CA -0.397 55.673 56.287 -0.361 0.000 0.855 30 K CB 1.527 33.693 32.500 -0.556 0.000 1.101 30 K HN 0.038 nan 8.250 nan 0.000 0.434 31 T N 2.518 116.820 114.554 -0.419 0.000 2.864 31 T HA 0.252 4.559 4.350 -0.072 0.000 0.310 31 T C -1.095 173.399 174.700 -0.344 0.000 1.040 31 T CA -0.565 61.368 62.100 -0.279 0.000 0.977 31 T CB 0.015 68.850 68.868 -0.055 0.000 0.976 31 T HN 0.297 nan 8.240 nan 0.000 0.459 32 Y N 3.983 124.206 120.300 -0.127 0.000 2.632 32 Y HA 0.402 4.905 4.550 -0.077 0.000 0.336 32 Y C 0.209 175.954 175.900 -0.259 0.000 1.237 32 Y CA -1.019 56.982 58.100 -0.165 0.000 1.595 32 Y CB 0.147 38.502 38.460 -0.175 0.000 1.508 32 Y HN 0.319 nan 8.280 nan 0.000 0.480 33 L N 2.411 123.512 121.223 -0.203 0.000 2.381 33 L HA 0.627 4.924 4.340 -0.072 0.000 0.274 33 L C -0.815 175.889 176.870 -0.276 0.000 0.988 33 L CA -0.099 54.501 54.840 -0.400 0.000 0.824 33 L CB 1.653 43.207 42.059 -0.841 0.000 1.263 33 L HN 0.325 nan 8.230 nan 0.000 0.410 34 S N 3.623 119.147 115.700 -0.295 0.000 2.638 34 S HA 0.681 5.108 4.470 -0.072 0.000 0.302 34 S C -1.560 172.889 174.600 -0.251 0.000 1.096 34 S CA -0.414 57.707 58.200 -0.133 0.000 0.953 34 S CB 1.739 64.906 63.200 -0.055 0.000 1.107 34 S HN 0.601 nan 8.310 nan 0.000 0.503 35 W N 1.530 122.854 121.300 0.039 0.000 2.656 35 W HA 0.655 5.267 4.660 -0.081 0.000 0.327 35 W C -0.881 175.698 176.519 0.099 0.000 1.041 35 W CA -0.550 56.852 57.345 0.096 0.000 1.229 35 W CB 0.978 30.501 29.460 0.105 0.000 1.397 35 W HN 0.211 nan 8.180 nan 0.000 0.479 36 L N 4.068 125.519 121.223 0.380 0.000 2.323 36 L HA 0.650 4.947 4.340 -0.072 0.000 0.265 36 L C -0.705 176.277 176.870 0.188 0.000 1.012 36 L CA -1.408 53.584 54.840 0.253 0.000 0.820 36 L CB 1.924 44.147 42.059 0.273 0.000 1.334 36 L HN 0.379 nan 8.230 nan 0.000 0.427 37 L N 1.906 123.128 121.223 -0.003 0.000 2.408 37 L HA 0.460 4.757 4.340 -0.072 0.000 0.268 37 L C -1.059 175.740 176.870 -0.118 0.000 0.986 37 L CA -0.346 54.328 54.840 -0.276 0.000 0.820 37 L CB 2.532 44.341 42.059 -0.417 0.000 1.303 37 L HN 0.721 nan 8.230 nan 0.000 0.411 38 Q N 4.586 124.322 119.800 -0.108 0.000 2.347 38 Q HA 0.419 4.716 4.340 -0.072 0.000 0.265 38 Q C -1.142 174.825 176.000 -0.056 0.000 1.024 38 Q CA -0.715 55.078 55.803 -0.016 0.000 0.731 38 Q CB 1.552 30.354 28.738 0.107 0.000 1.245 38 Q HN 0.645 nan 8.270 nan 0.000 0.472 39 R N 3.521 123.989 120.500 -0.053 0.000 2.582 39 R HA 0.308 4.605 4.340 -0.072 0.000 0.271 39 R C -2.340 173.954 176.300 -0.009 0.000 1.078 39 R CA -1.553 54.526 56.100 -0.035 0.000 1.127 39 R CB 0.303 30.587 30.300 -0.026 0.000 1.038 39 R HN 0.472 nan 8.270 nan 0.000 0.500 40 P HA -0.078 nan 4.420 nan 0.000 0.257 40 P C 0.078 177.383 177.300 0.008 0.000 1.162 40 P CA 1.297 64.404 63.100 0.012 0.000 0.762 40 P CB 0.386 32.092 31.700 0.010 0.000 0.753 41 G N 1.967 110.775 108.800 0.013 0.000 2.221 41 G HA2 -0.215 3.702 3.960 -0.072 0.000 0.265 41 G HA3 -0.215 3.702 3.960 -0.072 0.000 0.265 41 G C -0.210 174.691 174.900 0.001 0.000 1.041 41 G CA -0.295 44.810 45.100 0.008 0.000 0.807 41 G HN 0.587 nan 8.290 nan 0.000 0.502 42 Q N -0.734 119.065 119.800 -0.001 0.000 2.553 42 Q HA 0.644 4.941 4.340 -0.072 0.000 0.293 42 Q C -0.226 175.768 176.000 -0.009 0.000 1.038 42 Q CA -0.631 55.168 55.803 -0.006 0.000 0.777 42 Q CB 1.529 30.261 28.738 -0.009 0.000 1.487 42 Q HN 0.372 nan 8.270 nan 0.000 0.426 43 S N 1.202 116.894 115.700 -0.014 0.000 2.603 43 S HA 0.457 4.884 4.470 -0.072 0.000 0.268 43 S C -2.222 172.367 174.600 -0.018 0.000 1.317 43 S CA -0.870 57.318 58.200 -0.021 0.000 1.012 43 S CB 0.034 63.221 63.200 -0.020 0.000 0.926 43 S HN 0.337 nan 8.310 nan 0.000 0.539 44 P HA 0.439 nan 4.420 nan 0.000 0.272 44 P C -0.703 176.597 177.300 0.001 0.000 1.254 44 P CA -0.358 62.739 63.100 -0.004 0.000 0.795 44 P CB 0.360 32.045 31.700 -0.026 0.000 1.022 45 K N 0.208 120.615 120.400 0.011 0.000 2.571 45 K HA 0.301 4.578 4.320 -0.072 0.000 0.252 45 K C -0.966 175.647 176.600 0.022 0.000 0.956 45 K CA -0.554 55.736 56.287 0.007 0.000 0.822 45 K CB 1.337 33.828 32.500 -0.015 0.000 1.286 45 K HN 0.233 nan 8.250 nan 0.000 0.439 46 R N 3.278 123.803 120.500 0.041 0.000 2.694 46 R HA 0.208 4.505 4.340 -0.072 0.000 0.268 46 R C -0.140 176.189 176.300 0.048 0.000 1.061 46 R CA -0.051 56.093 56.100 0.074 0.000 1.133 46 R CB 0.425 30.778 30.300 0.087 0.000 1.020 46 R HN 0.577 nan 8.270 nan 0.000 0.475 47 L N 3.366 124.628 121.223 0.065 0.000 2.694 47 L HA 0.409 4.706 4.340 -0.072 0.000 0.228 47 L C 0.122 177.027 176.870 0.059 0.000 1.048 47 L CA 0.701 55.527 54.840 -0.023 0.000 0.887 47 L CB 0.295 42.252 42.059 -0.171 0.000 1.265 47 L HN 0.548 nan 8.230 nan 0.000 0.492 48 I N -0.747 119.913 120.570 0.149 0.000 2.619 48 I HA 0.277 4.404 4.170 -0.072 0.000 0.292 48 I C -1.320 174.904 176.117 0.179 0.000 1.100 48 I CA -0.935 60.442 61.300 0.129 0.000 1.043 48 I CB 2.409 40.519 38.000 0.183 0.000 1.239 48 I HN 0.013 nan 8.210 nan 0.000 0.420 49 Y N 3.389 123.736 120.300 0.078 0.000 2.570 49 Y HA 0.733 5.280 4.550 -0.005 0.000 0.345 49 Y C 0.140 176.059 175.900 0.033 0.000 1.014 49 Y CA -1.692 56.430 58.100 0.037 0.000 1.063 49 Y CB 1.019 39.490 38.460 0.019 0.000 1.272 49 Y HN 0.451 nan 8.280 nan 0.000 0.477 50 L N 2.179 123.459 121.223 0.095 0.000 3.660 50 L HA -0.378 3.919 4.340 -0.072 0.000 0.440 50 L C 0.604 177.440 176.870 -0.057 0.000 1.262 50 L CA 0.633 55.470 54.840 -0.005 0.000 0.837 50 L CB -1.785 40.291 42.059 0.029 0.000 1.689 50 L HN 0.920 nan 8.230 nan 0.000 0.890 51 V N -2.908 116.986 119.914 -0.033 0.000 0.404 51 V HA -0.459 3.618 4.120 -0.072 0.000 0.091 51 V C 1.336 177.494 176.094 0.108 0.000 2.708 51 V CA 2.602 64.936 62.300 0.058 0.000 3.794 51 V CB -1.220 30.666 31.823 0.105 0.000 1.058 51 V HN 0.944 nan 8.190 nan 0.000 1.110 52 S N -2.986 112.711 115.700 -0.004 0.000 2.800 52 S HA 0.364 4.791 4.470 -0.072 0.000 0.266 52 S C -0.152 174.371 174.600 -0.129 0.000 1.029 52 S CA -0.275 57.912 58.200 -0.022 0.000 1.302 52 S CB 0.654 63.857 63.200 0.005 0.000 1.212 52 S HN 0.568 nan 8.310 nan 0.000 0.683 53 K N 1.829 122.038 120.400 -0.317 0.000 2.234 53 K HA 0.596 4.873 4.320 -0.072 0.000 0.282 53 K C -0.814 175.484 176.600 -0.503 0.000 1.039 53 K CA -0.396 55.585 56.287 -0.510 0.000 0.928 53 K CB 0.922 32.882 32.500 -0.900 0.000 1.039 53 K HN 0.239 nan 8.250 nan 0.000 0.470 54 L N 2.663 123.754 121.223 -0.219 0.000 2.312 54 L HA 0.227 4.524 4.340 -0.072 0.000 0.281 54 L C -0.015 176.897 176.870 0.070 0.000 1.070 54 L CA 0.170 54.978 54.840 -0.054 0.000 0.805 54 L CB 0.801 42.865 42.059 0.009 0.000 1.174 54 L HN 0.634 nan 8.230 nan 0.000 0.434 55 D N 1.624 122.117 120.400 0.154 0.000 2.377 55 D HA 0.133 4.730 4.640 -0.072 0.000 0.245 55 D C -0.285 176.085 176.300 0.116 0.000 1.196 55 D CA -0.097 54.030 54.000 0.212 0.000 0.962 55 D CB 1.043 41.941 40.800 0.164 0.000 1.127 55 D HN 0.550 nan 8.370 nan 0.000 0.471 56 S N -0.929 114.829 115.700 0.097 0.000 2.585 56 S HA 0.404 4.831 4.470 -0.072 0.000 0.273 56 S C 1.223 175.852 174.600 0.048 0.000 1.339 56 S CA 0.154 58.393 58.200 0.064 0.000 1.028 56 S CB 1.306 64.536 63.200 0.050 0.000 0.906 56 S HN 0.728 nan 8.310 nan 0.000 0.528 57 G N 0.431 109.256 108.800 0.042 0.000 2.179 57 G HA2 -0.232 3.685 3.960 -0.072 0.000 0.260 57 G HA3 -0.232 3.685 3.960 -0.072 0.000 0.260 57 G C -0.006 174.919 174.900 0.041 0.000 0.977 57 G CA 0.097 45.218 45.100 0.036 0.000 0.641 57 G HN 0.703 nan 8.290 nan 0.000 0.533 58 V N 3.240 123.182 119.914 0.048 0.000 2.394 58 V HA 0.530 4.607 4.120 -0.072 0.000 0.282 58 V C -1.116 175.041 176.094 0.105 0.000 1.031 58 V CA -1.415 60.919 62.300 0.057 0.000 0.881 58 V CB 1.611 33.446 31.823 0.020 0.000 0.982 58 V HN 0.276 nan 8.190 nan 0.000 0.451 59 P HA 0.172 nan 4.420 nan 0.000 0.271 59 P C -0.440 176.974 177.300 0.190 0.000 1.216 59 P CA -0.285 62.905 63.100 0.151 0.000 0.776 59 P CB 0.764 32.557 31.700 0.155 0.000 0.881 60 D N 1.906 122.370 120.400 0.108 0.000 2.663 60 D HA -0.010 4.587 4.640 -0.072 0.000 0.243 60 D C 0.941 177.264 176.300 0.039 0.000 1.218 60 D CA -0.038 54.017 54.000 0.091 0.000 0.846 60 D CB -0.360 40.470 40.800 0.050 0.000 1.014 60 D HN 0.316 nan 8.370 nan 0.000 0.476 61 R N -0.571 119.932 120.500 0.006 0.000 2.240 61 R HA 0.121 4.418 4.340 -0.072 0.000 0.203 61 R C -0.032 176.090 176.300 -0.297 0.000 1.011 61 R CA 0.230 56.222 56.100 -0.180 0.000 1.007 61 R CB 0.069 30.171 30.300 -0.331 0.000 0.911 61 R HN 0.164 nan 8.270 nan 0.000 0.468 62 F N 1.188 121.116 119.950 -0.037 0.000 2.408 62 F HA 0.198 4.691 4.527 -0.057 0.000 0.344 62 F C 0.745 176.502 175.800 -0.072 0.000 1.112 62 F CA -0.346 57.616 58.000 -0.063 0.000 1.096 62 F CB 1.617 40.599 39.000 -0.031 0.000 1.129 62 F HN -0.149 nan 8.300 nan 0.000 0.486 63 T N 0.092 114.675 114.554 0.049 0.000 2.909 63 T HA 0.845 5.152 4.350 -0.072 0.000 0.299 63 T C -0.467 174.206 174.700 -0.044 0.000 1.073 63 T CA -0.950 61.153 62.100 0.004 0.000 0.999 63 T CB 1.746 70.601 68.868 -0.022 0.000 1.098 63 T HN 0.819 nan 8.240 nan 0.000 0.477 64 G N 0.659 109.450 108.800 -0.015 0.000 2.519 64 G HA2 0.744 4.661 3.960 -0.072 0.000 0.307 64 G HA3 0.744 4.661 3.960 -0.072 0.000 0.307 64 G C -0.792 174.160 174.900 0.086 0.000 1.266 64 G CA -0.626 44.478 45.100 0.007 0.000 0.970 64 G HN 1.399 nan 8.290 nan 0.000 0.481 65 S N -0.903 114.890 115.700 0.155 0.000 2.672 65 S HA 0.968 5.395 4.470 -0.072 0.000 0.271 65 S C -0.040 174.709 174.600 0.249 0.000 1.171 65 S CA -0.086 58.209 58.200 0.159 0.000 0.817 65 S CB 1.576 64.816 63.200 0.068 0.000 1.150 65 S HN 2.586 nan 8.310 nan 0.000 0.478 66 G N -0.219 108.666 108.800 0.142 0.000 2.343 66 G HA2 0.490 4.407 3.960 -0.072 0.000 0.465 66 G HA3 0.490 4.407 3.960 -0.072 0.000 0.465 66 G C -0.695 174.158 174.900 -0.079 0.000 1.282 66 G CA 0.256 45.331 45.100 -0.041 0.000 0.996 66 G HN 2.425 nan 8.290 nan 0.000 0.521 67 S N -1.819 113.601 115.700 -0.467 0.000 2.597 67 S HA 0.833 5.260 4.470 -0.072 0.000 0.274 67 S C 1.127 175.549 174.600 -0.298 0.000 1.132 67 S CA 0.720 58.811 58.200 -0.181 0.000 0.835 67 S CB 1.144 64.320 63.200 -0.040 0.000 1.092 67 S HN 3.084 nan 8.310 nan 0.000 0.457 68 G N 1.857 110.655 108.800 -0.003 0.000 3.181 68 G HA2 -0.378 3.539 3.960 -0.072 0.000 0.322 68 G HA3 -0.378 3.539 3.960 -0.072 0.000 0.322 68 G C 0.928 175.870 174.900 0.070 0.000 1.246 68 G CA 1.801 46.918 45.100 0.028 0.000 0.989 68 G HN 2.325 nan 8.290 nan 0.000 0.607 69 T N -2.303 112.191 114.554 -0.099 0.000 3.004 69 T HA 0.421 4.728 4.350 -0.072 0.000 0.266 69 T C -0.041 174.545 174.700 -0.191 0.000 0.986 69 T CA 0.897 62.997 62.100 -0.001 0.000 0.902 69 T CB 0.717 69.602 68.868 0.028 0.000 1.118 69 T HN 0.472 nan 8.240 nan 0.000 0.522 70 D N 1.182 121.213 120.400 -0.614 0.000 2.408 70 D HA 0.569 5.166 4.640 -0.072 0.000 0.243 70 D C -1.265 174.482 176.300 -0.923 0.000 1.075 70 D CA -0.238 53.450 54.000 -0.519 0.000 0.832 70 D CB 1.522 42.166 40.800 -0.261 0.000 1.162 70 D HN 0.212 nan 8.370 nan 0.000 0.515 71 F N 0.053 120.088 119.950 0.142 0.000 2.599 71 F HA 0.473 4.963 4.527 -0.063 0.000 0.311 71 F C 0.346 176.335 175.800 0.315 0.000 1.076 71 F CA -0.604 57.536 58.000 0.232 0.000 0.937 71 F CB 2.409 41.568 39.000 0.265 0.000 1.282 71 F HN -0.075 nan 8.300 nan 0.000 0.460 72 T N 2.669 117.499 114.554 0.461 0.000 2.933 72 T HA 0.567 4.874 4.350 -0.072 0.000 0.305 72 T C -1.809 172.834 174.700 -0.094 0.000 1.092 72 T CA -0.505 61.715 62.100 0.200 0.000 1.008 72 T CB 2.013 70.917 68.868 0.060 0.000 1.102 72 T HN 0.478 nan 8.240 nan 0.000 0.469 73 L N 2.986 123.888 121.223 -0.535 0.000 2.322 73 L HA 0.691 4.988 4.340 -0.072 0.000 0.281 73 L C -0.955 175.673 176.870 -0.403 0.000 1.014 73 L CA -0.243 54.102 54.840 -0.825 0.000 0.815 73 L CB 0.795 41.932 42.059 -1.536 0.000 1.247 73 L HN 0.522 nan 8.230 nan 0.000 0.421 74 K N 6.688 126.929 120.400 -0.266 0.000 2.397 74 K HA 0.579 4.856 4.320 -0.072 0.000 0.253 74 K C -1.335 175.125 176.600 -0.234 0.000 0.932 74 K CA -0.574 55.588 56.287 -0.208 0.000 0.795 74 K CB 2.293 34.707 32.500 -0.144 0.000 1.159 74 K HN 0.544 nan 8.250 nan 0.000 0.424 75 I N 2.248 122.641 120.570 -0.294 0.000 2.354 75 I HA 0.033 4.160 4.170 -0.072 0.000 0.286 75 I C 1.428 177.369 176.117 -0.292 0.000 1.007 75 I CA -0.412 60.628 61.300 -0.434 0.000 1.167 75 I CB 1.680 39.376 38.000 -0.507 0.000 1.320 75 I HN 0.743 nan 8.210 nan 0.000 0.458 76 S N 5.250 120.794 115.700 -0.260 0.000 2.399 76 S HA -0.095 4.332 4.470 -0.072 0.000 0.231 76 S C 0.994 175.501 174.600 -0.155 0.000 1.022 76 S CA 0.631 58.728 58.200 -0.172 0.000 0.983 76 S CB 0.032 63.151 63.200 -0.135 0.000 0.803 76 S HN 0.761 nan 8.310 nan 0.000 0.480 77 R N 0.400 120.788 120.500 -0.187 0.000 2.549 77 R HA 0.443 4.740 4.340 -0.072 0.000 0.291 77 R C -1.894 174.307 176.300 -0.165 0.000 1.164 77 R CA -0.415 55.599 56.100 -0.144 0.000 0.973 77 R CB 1.628 31.864 30.300 -0.106 0.000 1.210 77 R HN 0.132 nan 8.270 nan 0.000 0.422 78 V N 4.354 124.185 119.914 -0.138 0.000 2.637 78 V HA 0.173 4.250 4.120 -0.072 0.000 0.296 78 V C 0.247 176.299 176.094 -0.070 0.000 1.046 78 V CA 0.269 62.500 62.300 -0.115 0.000 1.066 78 V CB 1.282 33.051 31.823 -0.090 0.000 0.968 78 V HN 0.697 nan 8.190 nan 0.000 0.483 79 E N 2.356 122.531 120.200 -0.041 0.000 2.320 79 E HA 0.540 4.847 4.350 -0.072 0.000 0.264 79 E C 0.902 177.505 176.600 0.005 0.000 0.923 79 E CA -0.346 56.044 56.400 -0.017 0.000 0.796 79 E CB 1.969 31.668 29.700 -0.001 0.000 1.262 79 E HN 0.548 nan 8.360 nan 0.000 0.428 80 A N 1.173 123.991 122.820 -0.004 0.000 2.032 80 A HA -0.186 4.091 4.320 -0.072 0.000 0.221 80 A C 1.867 179.462 177.584 0.018 0.000 1.165 80 A CA 2.296 54.329 52.037 -0.007 0.000 0.645 80 A CB -0.532 18.455 19.000 -0.023 0.000 0.807 80 A HN 0.563 nan 8.150 nan 0.000 0.453 81 A N -0.539 122.304 122.820 0.038 0.000 2.168 81 A HA -0.037 4.240 4.320 -0.072 0.000 0.215 81 A C 1.393 179.044 177.584 0.112 0.000 1.152 81 A CA 1.396 53.470 52.037 0.061 0.000 0.716 81 A CB -0.337 18.701 19.000 0.064 0.000 0.794 81 A HN 0.421 nan 8.150 nan 0.000 0.465 82 D N -0.620 119.870 120.400 0.150 0.000 2.347 82 D HA 0.033 4.630 4.640 -0.072 0.000 0.215 82 D C 0.781 177.253 176.300 0.287 0.000 0.976 82 D CA 0.002 54.169 54.000 0.279 0.000 0.884 82 D CB -0.308 40.640 40.800 0.247 0.000 0.915 82 D HN 0.495 nan 8.370 nan 0.000 0.526 83 L N 0.395 121.712 121.223 0.157 0.000 2.578 83 L HA 0.269 4.566 4.340 -0.072 0.000 0.279 83 L C 0.795 177.727 176.870 0.103 0.000 1.227 83 L CA 0.754 55.669 54.840 0.125 0.000 0.900 83 L CB 0.061 42.148 42.059 0.047 0.000 1.144 83 L HN 0.255 nan 8.230 nan 0.000 0.496 84 G N 3.737 112.610 108.800 0.121 0.000 2.320 84 G HA2 0.075 3.992 3.960 -0.072 0.000 0.274 84 G HA3 0.075 3.992 3.960 -0.072 0.000 0.274 84 G C -1.877 173.042 174.900 0.031 0.000 1.324 84 G CA -0.808 44.306 45.100 0.024 0.000 0.957 84 G HN 0.634 nan 8.290 nan 0.000 0.481 85 L N 0.341 121.504 121.223 -0.101 0.000 2.307 85 L HA 0.665 4.962 4.340 -0.072 0.000 0.284 85 L C -0.926 175.741 176.870 -0.339 0.000 1.023 85 L CA -0.799 53.953 54.840 -0.147 0.000 0.810 85 L CB 1.493 43.448 42.059 -0.174 0.000 1.231 85 L HN 0.530 nan 8.230 nan 0.000 0.423 86 Y N 2.520 122.703 120.300 -0.196 0.000 2.360 86 Y HA 0.555 5.063 4.550 -0.070 0.000 0.337 86 Y C -0.779 175.029 175.900 -0.153 0.000 1.039 86 Y CA -0.541 57.547 58.100 -0.020 0.000 1.109 86 Y CB 1.308 39.852 38.460 0.139 0.000 1.201 86 Y HN 0.303 nan 8.280 nan 0.000 0.458 87 Y N 1.135 121.667 120.300 0.387 0.000 2.477 87 Y HA 0.574 5.081 4.550 -0.072 0.000 0.347 87 Y C -0.273 175.671 175.900 0.073 0.000 0.981 87 Y CA -1.491 56.762 58.100 0.255 0.000 1.033 87 Y CB 1.525 40.132 38.460 0.245 0.000 1.245 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 0.940 119.485 118.600 -0.092 0.000 2.391 88 c HA 1.015 5.542 4.570 -0.072 0.000 0.339 88 c C -0.513 173.388 174.090 -0.314 0.000 1.205 88 c CA -1.009 54.921 56.329 -0.664 0.000 1.937 88 c CB 0.358 42.164 42.510 -1.173 0.000 2.341 88 c HN 0.619 nan 8.230 nan 0.000 0.516 89 V N 2.458 122.104 119.914 -0.447 0.000 2.925 89 V HA 0.740 4.817 4.120 -0.072 0.000 0.311 89 V C -0.907 174.920 176.094 -0.445 0.000 1.104 89 V CA -0.444 61.522 62.300 -0.556 0.000 0.954 89 V CB 1.708 33.027 31.823 -0.840 0.000 1.022 89 V HN 1.051 nan 8.190 nan 0.000 0.427 90 Q N 1.288 120.876 119.800 -0.353 0.000 2.365 90 Q HA 0.794 5.091 4.340 -0.072 0.000 0.269 90 Q C 0.058 175.933 176.000 -0.207 0.000 1.061 90 Q CA -0.092 55.571 55.803 -0.234 0.000 0.816 90 Q CB 1.985 30.661 28.738 -0.103 0.000 1.325 90 Q HN 0.875 nan 8.270 nan 0.000 0.446 91 G N 0.726 109.398 108.800 -0.213 0.000 3.735 91 G HA2 0.103 4.020 3.960 -0.072 0.000 0.283 91 G HA3 0.103 4.020 3.960 -0.072 0.000 0.283 91 G C 0.269 175.094 174.900 -0.125 0.000 1.007 91 G CA 0.033 44.916 45.100 -0.361 0.000 0.821 91 G HN 0.632 nan 8.290 nan 0.000 0.505 92 T N 0.601 115.145 114.554 -0.017 0.000 2.942 92 T HA 0.067 4.374 4.350 -0.072 0.000 0.265 92 T C 0.564 175.148 174.700 -0.193 0.000 1.062 92 T CA 0.636 62.695 62.100 -0.067 0.000 1.139 92 T CB -0.076 68.664 68.868 -0.212 0.000 0.883 92 T HN 0.306 nan 8.240 nan 0.000 0.468 93 H N -0.575 118.595 119.070 0.168 0.000 2.469 93 H HA 0.373 4.887 4.556 -0.070 0.000 0.342 93 H C -1.219 174.230 175.328 0.201 0.000 1.115 93 H CA -1.105 55.041 56.048 0.163 0.000 1.204 93 H CB 1.122 30.942 29.762 0.097 0.000 1.492 93 H HN 0.117 nan 8.280 nan 0.000 0.499 94 F N 5.169 125.194 119.950 0.125 0.000 2.394 94 F HA 0.310 4.790 4.527 -0.077 0.000 0.340 94 F C -1.807 173.967 175.800 -0.044 0.000 1.105 94 F CA -1.671 56.289 58.000 -0.067 0.000 1.124 94 F CB 0.971 39.895 39.000 -0.126 0.000 1.145 94 F HN 0.382 nan 8.300 nan 0.000 0.505 95 P HA 0.151 nan 4.420 nan 0.000 0.278 95 P C -1.516 175.483 177.300 -0.502 0.000 1.258 95 P CA -0.305 62.075 63.100 -1.200 0.000 0.811 95 P CB 0.603 31.778 31.700 -0.874 0.000 1.063 96 Y N 0.168 120.228 120.300 -0.400 0.000 2.526 96 Y HA 0.305 4.818 4.550 -0.062 0.000 0.330 96 Y C 1.389 177.161 175.900 -0.212 0.000 1.156 96 Y CA -0.262 57.687 58.100 -0.251 0.000 1.419 96 Y CB -0.416 37.898 38.460 -0.245 0.000 1.250 96 Y HN 0.282 nan 8.280 nan 0.000 0.540 97 T N 0.688 115.214 114.554 -0.046 0.000 2.861 97 T HA 0.711 5.018 4.350 -0.072 0.000 0.287 97 T C -0.849 173.764 174.700 -0.145 0.000 1.003 97 T CA -0.887 61.193 62.100 -0.032 0.000 0.977 97 T CB 1.015 69.888 68.868 0.008 0.000 0.996 97 T HN 0.213 nan 8.240 nan 0.000 0.448 98 F N 1.039 120.971 119.950 -0.031 0.000 2.399 98 F HA 0.663 5.140 4.527 -0.083 0.000 0.328 98 F C 1.420 177.233 175.800 0.021 0.000 1.084 98 F CA -0.242 57.739 58.000 -0.032 0.000 1.053 98 F CB 1.190 40.145 39.000 -0.075 0.000 1.209 98 F HN 0.972 nan 8.300 nan 0.000 0.502 99 G N 0.200 109.158 108.800 0.262 0.000 2.616 99 G HA2 0.369 4.286 3.960 -0.072 0.000 0.268 99 G HA3 0.369 4.286 3.960 -0.072 0.000 0.268 99 G C 0.978 176.057 174.900 0.298 0.000 1.213 99 G CA -0.240 44.984 45.100 0.206 0.000 0.926 99 G HN 0.898 nan 8.290 nan 0.000 0.523 100 G N -1.382 107.542 108.800 0.208 0.000 2.484 100 G HA2 0.451 4.368 3.960 -0.072 0.000 0.218 100 G HA3 0.451 4.368 3.960 -0.072 0.000 0.218 100 G C 0.958 175.978 174.900 0.199 0.000 1.130 100 G CA 1.017 46.234 45.100 0.194 0.000 0.784 100 G HN 2.007 nan 8.290 nan 0.000 0.543 101 G N -2.294 106.568 108.800 0.104 0.000 2.674 101 G HA2 0.263 4.180 3.960 -0.072 0.000 0.686 101 G HA3 0.263 4.180 3.960 -0.072 0.000 0.686 101 G C -0.741 174.122 174.900 -0.062 0.000 1.195 101 G CA -0.343 44.636 45.100 -0.201 0.000 0.776 101 G HN 0.603 nan 8.290 nan 0.000 0.654 102 T N 1.182 115.699 114.554 -0.062 0.000 2.949 102 T HA 0.524 4.831 4.350 -0.072 0.000 0.300 102 T C 0.020 174.769 174.700 0.081 0.000 0.988 102 T CA -0.591 61.537 62.100 0.048 0.000 0.993 102 T CB 1.599 70.531 68.868 0.105 0.000 0.984 102 T HN 0.799 nan 8.240 nan 0.000 0.442 103 K N 3.782 124.223 120.400 0.069 0.000 2.258 103 K HA 0.531 4.808 4.320 -0.072 0.000 0.284 103 K C -0.695 175.983 176.600 0.130 0.000 1.051 103 K CA -0.607 55.742 56.287 0.103 0.000 0.923 103 K CB 0.470 33.017 32.500 0.079 0.000 1.046 103 K HN 0.529 nan 8.250 nan 0.000 0.474 104 L N 4.820 126.161 121.223 0.197 0.000 2.272 104 L HA 0.373 4.670 4.340 -0.072 0.000 0.289 104 L C -0.870 176.089 176.870 0.148 0.000 1.032 104 L CA -0.231 54.700 54.840 0.151 0.000 0.810 104 L CB 0.705 42.869 42.059 0.175 0.000 1.205 104 L HN 0.870 nan 8.230 nan 0.000 0.422 105 E N 5.479 125.755 120.200 0.127 0.000 2.227 105 E HA 0.454 4.761 4.350 -0.072 0.000 0.268 105 E C -1.152 175.518 176.600 0.117 0.000 0.907 105 E CA -0.956 55.534 56.400 0.150 0.000 0.786 105 E CB 1.832 31.673 29.700 0.235 0.000 1.191 105 E HN 0.372 nan 8.360 nan 0.000 0.411 106 I N 3.203 123.819 120.570 0.077 0.000 2.416 106 I HA 0.115 4.242 4.170 -0.072 0.000 0.288 106 I C -0.161 175.943 176.117 -0.020 0.000 1.051 106 I CA -0.677 60.627 61.300 0.006 0.000 1.375 106 I CB 0.391 38.358 38.000 -0.056 0.000 1.407 106 I HN 0.645 nan 8.210 nan 0.000 0.516 107 L N 9.014 130.226 121.223 -0.018 0.000 2.278 107 L HA 0.380 4.677 4.340 -0.072 0.000 0.287 107 L C 0.171 176.906 176.870 -0.225 0.000 1.072 107 L CA 0.041 54.871 54.840 -0.018 0.000 0.819 107 L CB 0.093 42.200 42.059 0.080 0.000 1.176 107 L HN 0.698 nan 8.230 nan 0.000 0.435 108 R N 4.477 124.608 120.500 -0.615 0.000 2.939 108 R HA 0.944 5.241 4.340 -0.072 0.000 0.254 108 R C -0.571 175.573 176.300 -0.260 0.000 1.123 108 R CA -0.510 55.323 56.100 -0.446 0.000 1.020 108 R CB 0.265 30.272 30.300 -0.488 0.000 1.206 108 R HN 0.586 nan 8.270 nan 0.000 0.491 109 A N 0.806 123.569 122.820 -0.094 0.000 2.483 109 A HA 0.171 4.448 4.320 -0.072 0.000 0.238 109 A C -0.667 177.011 177.584 0.157 0.000 1.070 109 A CA -0.214 51.847 52.037 0.041 0.000 0.770 109 A CB -0.323 18.695 19.000 0.030 0.000 1.008 109 A HN 0.700 nan 8.150 nan 0.000 0.497 110 D N 0.527 121.066 120.400 0.231 0.000 2.488 110 D HA 0.417 5.014 4.640 -0.072 0.000 0.238 110 D C 0.131 176.591 176.300 0.267 0.000 1.138 110 D CA 1.677 55.864 54.000 0.311 0.000 0.873 110 D CB 0.685 41.604 40.800 0.200 0.000 1.183 110 D HN 0.762 nan 8.370 nan 0.000 0.458 111 A N 1.412 124.444 122.820 0.355 0.000 2.381 111 A HA 0.697 4.974 4.320 -0.072 0.000 0.299 111 A C -0.412 177.362 177.584 0.317 0.000 1.049 111 A CA -0.725 51.480 52.037 0.280 0.000 0.715 111 A CB 1.368 20.515 19.000 0.244 0.000 1.222 111 A HN 0.566 nan 8.150 nan 0.000 0.428 112 A N 3.518 126.471 122.820 0.222 0.000 2.371 112 A HA 0.722 4.999 4.320 -0.072 0.000 0.257 112 A C -2.483 175.171 177.584 0.117 0.000 1.089 112 A CA -1.270 50.866 52.037 0.165 0.000 0.794 112 A CB -0.414 18.661 19.000 0.126 0.000 1.029 112 A HN 0.552 nan 8.150 nan 0.000 0.488 113 P HA 0.268 nan 4.420 nan 0.000 0.271 113 P C -0.478 176.863 177.300 0.067 0.000 1.218 113 P CA 0.105 63.248 63.100 0.072 0.000 0.780 113 P CB 0.639 32.254 31.700 -0.141 0.000 0.901 114 T N 1.887 116.505 114.554 0.106 0.000 2.743 114 T HA 0.351 4.658 4.350 -0.072 0.000 0.292 114 T C -0.094 174.659 174.700 0.088 0.000 0.972 114 T CA -0.379 61.769 62.100 0.080 0.000 0.967 114 T CB 0.325 69.244 68.868 0.086 0.000 0.926 114 T HN 0.014 nan 8.240 nan 0.000 0.459 115 V N 3.459 123.401 119.914 0.047 0.000 2.472 115 V HA 0.612 4.689 4.120 -0.072 0.000 0.290 115 V C 0.122 176.235 176.094 0.031 0.000 1.037 115 V CA -0.557 61.765 62.300 0.036 0.000 0.908 115 V CB 1.794 33.597 31.823 -0.034 0.000 0.985 115 V HN 0.930 nan 8.190 nan 0.000 0.454 116 S N 4.400 120.137 115.700 0.062 0.000 2.536 116 S HA 0.727 5.154 4.470 -0.072 0.000 0.287 116 S C -0.752 173.739 174.600 -0.181 0.000 1.101 116 S CA -0.442 57.729 58.200 -0.049 0.000 0.950 116 S CB 2.024 65.287 63.200 0.105 0.000 1.056 116 S HN 0.663 nan 8.310 nan 0.000 0.481 117 I N 2.390 122.704 120.570 -0.426 0.000 2.608 117 I HA 0.675 4.802 4.170 -0.072 0.000 0.295 117 I C -1.989 173.717 176.117 -0.685 0.000 1.049 117 I CA -1.012 60.116 61.300 -0.287 0.000 1.063 117 I CB 1.118 39.150 38.000 0.054 0.000 1.248 117 I HN 0.584 nan 8.210 nan 0.000 0.424 118 F N 6.619 126.567 119.950 -0.004 0.000 2.547 118 F HA 0.584 5.068 4.527 -0.072 0.000 0.316 118 F C -2.414 173.232 175.800 -0.257 0.000 1.121 118 F CA -2.046 55.865 58.000 -0.149 0.000 0.911 118 F CB 1.425 40.355 39.000 -0.116 0.000 1.179 118 F HN 0.226 nan 8.300 nan 0.000 0.443 119 P HA 0.346 nan 4.420 nan 0.000 0.277 119 P C -2.629 174.507 177.300 -0.272 0.000 1.271 119 P CA -1.444 61.332 63.100 -0.539 0.000 0.795 119 P CB 0.220 31.438 31.700 -0.804 0.000 1.101 120 P HA 0.086 nan 4.420 nan 0.000 0.272 120 P C -0.341 176.827 177.300 -0.220 0.000 1.230 120 P CA -0.024 62.869 63.100 -0.346 0.000 0.788 120 P CB 0.185 31.531 31.700 -0.590 0.000 0.949 121 S N -0.095 115.506 115.700 -0.165 0.000 2.586 121 S HA 0.185 4.612 4.470 -0.072 0.000 0.274 121 S C 1.165 175.707 174.600 -0.096 0.000 1.281 121 S CA -0.352 57.783 58.200 -0.109 0.000 1.035 121 S CB 0.743 63.890 63.200 -0.090 0.000 0.962 121 S HN 0.286 nan 8.310 nan 0.000 0.512 122 S N 2.046 117.708 115.700 -0.063 0.000 2.387 122 S HA -0.174 4.253 4.470 -0.072 0.000 0.230 122 S C 1.664 176.238 174.600 -0.044 0.000 1.035 122 S CA 1.956 60.130 58.200 -0.043 0.000 1.014 122 S CB -0.585 62.601 63.200 -0.024 0.000 0.836 122 S HN 0.880 nan 8.310 nan 0.000 0.466 123 E N 1.077 121.250 120.200 -0.046 0.000 2.085 123 E HA -0.196 4.111 4.350 -0.072 0.000 0.194 123 E C 2.198 178.767 176.600 -0.051 0.000 0.994 123 E CA 1.200 57.575 56.400 -0.042 0.000 0.801 123 E CB -0.172 29.503 29.700 -0.042 0.000 0.743 123 E HN 0.564 nan 8.360 nan 0.000 0.453 124 Q N 0.237 119.994 119.800 -0.071 0.000 2.049 124 Q HA -0.101 4.196 4.340 -0.072 0.000 0.198 124 Q C 2.165 178.117 176.000 -0.080 0.000 0.971 124 Q CA 0.842 56.596 55.803 -0.082 0.000 0.833 124 Q CB -0.021 28.649 28.738 -0.114 0.000 0.896 124 Q HN 0.289 nan 8.270 nan 0.000 0.434 125 L N 0.159 121.328 121.223 -0.090 0.000 2.079 125 L HA -0.207 4.090 4.340 -0.072 0.000 0.210 125 L C 2.384 179.235 176.870 -0.032 0.000 1.081 125 L CA 1.504 56.303 54.840 -0.069 0.000 0.752 125 L CB -0.519 41.506 42.059 -0.057 0.000 0.896 125 L HN 0.271 nan 8.230 nan 0.000 0.433 126 T N -1.185 113.351 114.554 -0.030 0.000 2.897 126 T HA -0.129 4.178 4.350 -0.072 0.000 0.271 126 T C 1.715 176.404 174.700 -0.018 0.000 1.084 126 T CA 1.445 63.535 62.100 -0.018 0.000 1.123 126 T CB -0.068 68.789 68.868 -0.018 0.000 0.865 126 T HN 0.302 nan 8.240 nan 0.000 0.496 127 S N -0.285 115.399 115.700 -0.026 0.000 2.577 127 S HA 0.405 4.832 4.470 -0.072 0.000 0.219 127 S C 1.654 176.242 174.600 -0.021 0.000 0.962 127 S CA 0.262 58.448 58.200 -0.023 0.000 0.921 127 S CB 0.445 63.627 63.200 -0.031 0.000 0.789 127 S HN 0.663 nan 8.310 nan 0.000 0.497 128 G N 1.112 109.902 108.800 -0.018 0.000 2.143 128 G HA2 -0.152 3.765 3.960 -0.072 0.000 0.249 128 G HA3 -0.152 3.765 3.960 -0.072 0.000 0.249 128 G C 0.219 175.108 174.900 -0.018 0.000 0.981 128 G CA -0.147 44.947 45.100 -0.009 0.000 0.665 128 G HN 0.852 nan 8.290 nan 0.000 0.528 129 G N -1.280 107.494 108.800 -0.044 0.000 2.568 129 G HA2 0.953 4.870 3.960 -0.072 0.000 0.313 129 G HA3 0.953 4.870 3.960 -0.072 0.000 0.313 129 G C -0.483 174.345 174.900 -0.120 0.000 1.227 129 G CA -0.151 44.910 45.100 -0.064 0.000 0.979 129 G HN 1.715 nan 8.290 nan 0.000 0.486 130 A N 0.137 122.862 122.820 -0.158 0.000 2.466 130 A HA 0.699 4.976 4.320 -0.072 0.000 0.284 130 A C -0.524 176.895 177.584 -0.274 0.000 1.049 130 A CA -0.416 51.440 52.037 -0.302 0.000 0.760 130 A CB 1.319 20.043 19.000 -0.460 0.000 1.274 130 A HN 0.768 nan 8.150 nan 0.000 0.412 131 S N 0.916 116.455 115.700 -0.270 0.000 2.454 131 S HA 0.616 5.043 4.470 -0.072 0.000 0.306 131 S C -0.269 174.183 174.600 -0.247 0.000 1.100 131 S CA -0.463 57.595 58.200 -0.236 0.000 1.087 131 S CB 1.479 64.572 63.200 -0.178 0.000 1.019 131 S HN 0.686 nan 8.310 nan 0.000 0.480 132 V N 4.176 123.930 119.914 -0.268 0.000 2.398 132 V HA 0.513 4.590 4.120 -0.072 0.000 0.286 132 V C -0.253 175.771 176.094 -0.116 0.000 1.026 132 V CA -0.582 61.625 62.300 -0.156 0.000 0.868 132 V CB 1.515 33.244 31.823 -0.157 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.700 123.666 119.914 0.086 0.000 2.628 133 V HA 0.502 4.579 4.120 -0.072 0.000 0.306 133 V C -0.340 175.890 176.094 0.226 0.000 1.045 133 V CA -0.515 61.823 62.300 0.064 0.000 0.905 133 V CB 1.932 33.638 31.823 -0.195 0.000 0.997 133 V HN 0.985 nan 8.190 nan 0.000 0.436 134 c N 5.567 124.256 118.600 0.149 0.000 2.397 134 c HA 0.742 5.269 4.570 -0.072 0.000 0.325 134 c C -0.882 173.149 174.090 -0.099 0.000 1.201 134 c CA -0.647 55.708 56.329 0.043 0.000 1.377 134 c CB -0.006 42.487 42.510 -0.027 0.000 2.038 134 c HN 0.678 nan 8.230 nan 0.000 0.457 135 F N 5.349 125.425 119.950 0.210 0.000 2.421 135 F HA 0.698 5.183 4.527 -0.071 0.000 0.337 135 F C 0.023 175.879 175.800 0.094 0.000 1.105 135 F CA -0.939 57.155 58.000 0.157 0.000 1.049 135 F CB 1.368 40.494 39.000 0.210 0.000 1.139 135 F HN 0.294 nan 8.300 nan 0.000 0.479 136 L N 4.608 126.013 121.223 0.304 0.000 2.417 136 L HA 0.409 4.706 4.340 -0.072 0.000 0.259 136 L C -0.649 176.452 176.870 0.386 0.000 1.023 136 L CA -0.329 54.639 54.840 0.214 0.000 0.901 136 L CB 0.443 42.519 42.059 0.028 0.000 1.227 136 L HN 0.443 nan 8.230 nan 0.000 0.454 137 N N 1.555 120.436 118.700 0.301 0.000 2.466 137 N HA 0.338 5.035 4.740 -0.072 0.000 0.294 137 N C -0.145 175.504 175.510 0.231 0.000 1.129 137 N CA -0.808 52.386 53.050 0.241 0.000 0.931 137 N CB 1.103 39.663 38.487 0.121 0.000 1.193 137 N HN 0.379 nan 8.380 nan 0.000 0.500 138 N N -0.420 118.342 118.700 0.103 0.000 2.688 138 N HA -0.217 4.480 4.740 -0.072 0.000 0.258 138 N C -1.235 174.366 175.510 0.152 0.000 1.016 138 N CA 0.650 53.735 53.050 0.059 0.000 0.747 138 N CB -1.560 36.962 38.487 0.059 0.000 0.895 138 N HN 0.472 nan 8.380 nan 0.000 0.543 139 F N -1.964 118.066 119.950 0.133 0.000 2.575 139 F HA 0.863 5.347 4.527 -0.071 0.000 0.330 139 F C -0.294 175.702 175.800 0.327 0.000 1.056 139 F CA -1.517 56.554 58.000 0.119 0.000 0.964 139 F CB 1.354 40.273 39.000 -0.134 0.000 1.258 139 F HN 0.023 nan 8.300 nan 0.000 0.484 140 Y N 0.927 121.517 120.300 0.483 0.000 2.465 140 Y HA 0.476 4.983 4.550 -0.072 0.000 0.323 140 Y C -3.127 173.066 175.900 0.488 0.000 1.191 140 Y CA -2.239 56.131 58.100 0.449 0.000 1.082 140 Y CB 2.196 40.816 38.460 0.267 0.000 1.334 140 Y HN 0.434 nan 8.280 nan 0.000 0.449 141 P HA 0.105 nan 4.420 nan 0.000 0.274 141 P C 0.127 177.407 177.300 -0.033 0.000 1.260 141 P CA -0.139 62.535 63.100 -0.711 0.000 0.793 141 P CB 0.762 32.180 31.700 -0.471 0.000 1.048 142 K N 0.501 120.715 120.400 -0.311 0.000 2.283 142 K HA -0.103 4.174 4.320 -0.072 0.000 0.202 142 K C -0.620 176.008 176.600 0.047 0.000 1.048 142 K CA 1.102 57.214 56.287 -0.293 0.000 0.948 142 K CB -0.560 31.298 32.500 -1.070 0.000 0.742 142 K HN 0.438 nan 8.250 nan 0.000 0.458 143 D N 1.298 121.690 120.400 -0.014 0.000 2.371 143 D HA 0.217 4.814 4.640 -0.072 0.000 0.256 143 D C -0.434 175.958 176.300 0.152 0.000 1.193 143 D CA 0.316 54.324 54.000 0.013 0.000 0.881 143 D CB 1.056 41.819 40.800 -0.061 0.000 1.143 143 D HN 0.203 nan 8.370 nan 0.000 0.473 144 I N 1.755 122.405 120.570 0.134 0.000 2.918 144 I HA 0.397 4.524 4.170 -0.072 0.000 0.301 144 I C -1.772 174.389 176.117 0.072 0.000 1.312 144 I CA -0.852 60.487 61.300 0.065 0.000 1.007 144 I CB 2.162 40.009 38.000 -0.256 0.000 1.281 144 I HN 0.221 nan 8.210 nan 0.000 0.440 145 N N 4.121 122.828 118.700 0.011 0.000 2.430 145 N HA 0.623 5.320 4.740 -0.072 0.000 0.290 145 N C -1.739 173.743 175.510 -0.046 0.000 1.063 145 N CA -0.468 52.593 53.050 0.019 0.000 0.883 145 N CB 2.302 40.799 38.487 0.015 0.000 1.465 145 N HN 0.443 nan 8.380 nan 0.000 0.493 146 V N 1.727 121.608 119.914 -0.054 0.000 2.628 146 V HA 0.747 4.824 4.120 -0.072 0.000 0.306 146 V C -1.201 174.809 176.094 -0.141 0.000 1.045 146 V CA -0.403 61.806 62.300 -0.152 0.000 0.905 146 V CB 1.668 33.347 31.823 -0.239 0.000 0.997 146 V HN 0.437 nan 8.190 nan 0.000 0.436 147 K N 4.663 124.937 120.400 -0.210 0.000 2.324 147 K HA 0.534 4.811 4.320 -0.072 0.000 0.253 147 K C -1.503 174.946 176.600 -0.253 0.000 0.932 147 K CA -0.250 55.955 56.287 -0.137 0.000 0.799 147 K CB 1.906 34.366 32.500 -0.067 0.000 1.154 147 K HN 0.889 nan 8.250 nan 0.000 0.425 148 W N 2.129 123.417 121.300 -0.020 0.000 2.496 148 W HA 0.454 5.071 4.660 -0.072 0.000 0.327 148 W C 0.174 176.665 176.519 -0.045 0.000 1.086 148 W CA -0.462 56.871 57.345 -0.019 0.000 1.222 148 W CB 1.309 30.768 29.460 -0.001 0.000 1.304 148 W HN 0.130 nan 8.180 nan 0.000 0.547 149 K N 3.866 124.376 120.400 0.183 0.000 2.535 149 K HA 0.489 4.766 4.320 -0.072 0.000 0.250 149 K C -1.209 175.354 176.600 -0.062 0.000 0.948 149 K CA -0.753 55.550 56.287 0.027 0.000 0.796 149 K CB 2.062 34.542 32.500 -0.033 0.000 1.216 149 K HN 0.351 nan 8.250 nan 0.000 0.432 150 I N 2.887 123.350 120.570 -0.178 0.000 2.355 150 I HA 0.129 4.256 4.170 -0.072 0.000 0.288 150 I C -0.387 175.528 176.117 -0.336 0.000 0.999 150 I CA -0.438 60.603 61.300 -0.431 0.000 1.163 150 I CB 1.396 39.054 38.000 -0.569 0.000 1.316 150 I HN 0.672 nan 8.210 nan 0.000 0.454 151 D N 5.578 125.782 120.400 -0.327 0.000 2.708 151 D HA -0.202 4.395 4.640 -0.072 0.000 0.236 151 D C 1.157 177.386 176.300 -0.117 0.000 1.146 151 D CA 1.587 55.482 54.000 -0.175 0.000 0.662 151 D CB -0.802 39.954 40.800 -0.073 0.000 1.059 151 D HN 1.153 nan 8.370 nan 0.000 0.428 152 G N -1.149 107.579 108.800 -0.119 0.000 2.284 152 G HA2 -0.314 3.603 3.960 -0.072 0.000 0.247 152 G HA3 -0.314 3.603 3.960 -0.072 0.000 0.247 152 G C 0.364 175.225 174.900 -0.066 0.000 1.012 152 G CA 0.828 45.881 45.100 -0.079 0.000 0.618 152 G HN 1.255 nan 8.290 nan 0.000 0.521 153 S N 0.103 115.758 115.700 -0.076 0.000 2.541 153 S HA 0.623 5.050 4.470 -0.072 0.000 0.283 153 S C -0.117 174.457 174.600 -0.044 0.000 1.196 153 S CA 0.198 58.366 58.200 -0.053 0.000 1.062 153 S CB 2.358 65.530 63.200 -0.046 0.000 1.009 153 S HN 0.698 nan 8.310 nan 0.000 0.502 154 E N 1.167 121.356 120.200 -0.017 0.000 2.324 154 E HA 0.175 4.482 4.350 -0.072 0.000 0.271 154 E C -0.235 176.378 176.600 0.021 0.000 1.028 154 E CA -0.460 55.947 56.400 0.012 0.000 0.890 154 E CB 0.478 30.187 29.700 0.014 0.000 1.004 154 E HN 0.540 nan 8.360 nan 0.000 0.431 155 R N 3.525 124.060 120.500 0.058 0.000 2.338 155 R HA 0.169 4.466 4.340 -0.072 0.000 0.317 155 R C -0.122 176.228 176.300 0.083 0.000 0.968 155 R CA 0.027 56.154 56.100 0.044 0.000 0.849 155 R CB 1.068 31.380 30.300 0.019 0.000 1.128 155 R HN 0.717 nan 8.270 nan 0.000 0.448 156 Q N 1.901 121.733 119.800 0.053 0.000 2.353 156 Q HA 0.175 4.472 4.340 -0.072 0.000 0.240 156 Q C -0.315 175.710 176.000 0.042 0.000 0.868 156 Q CA -0.044 55.799 55.803 0.066 0.000 0.944 156 Q CB 0.499 29.270 28.738 0.055 0.000 1.104 156 Q HN 0.692 nan 8.270 nan 0.000 0.531 157 N N -0.025 118.686 118.700 0.018 0.000 2.472 157 N HA 0.234 4.931 4.740 -0.072 0.000 0.277 157 N C 0.543 176.038 175.510 -0.025 0.000 1.081 157 N CA 0.760 53.812 53.050 0.003 0.000 0.973 157 N CB 1.526 40.016 38.487 0.003 0.000 1.105 157 N HN 0.208 nan 8.380 nan 0.000 0.470 158 G N 0.198 108.979 108.800 -0.030 0.000 2.134 158 G HA2 -0.206 3.711 3.960 -0.072 0.000 0.209 158 G HA3 -0.206 3.711 3.960 -0.072 0.000 0.209 158 G C -0.575 174.261 174.900 -0.105 0.000 0.993 158 G CA -0.009 45.051 45.100 -0.066 0.000 0.669 158 G HN 0.569 nan 8.290 nan 0.000 0.519 159 V N 1.826 121.705 119.914 -0.058 0.000 2.427 159 V HA 0.728 4.805 4.120 -0.072 0.000 0.286 159 V C 0.331 176.421 176.094 -0.007 0.000 1.034 159 V CA -0.899 61.374 62.300 -0.045 0.000 0.893 159 V CB 1.957 33.820 31.823 0.067 0.000 0.982 159 V HN 0.331 nan 8.190 nan 0.000 0.452 160 L N 5.235 126.447 121.223 -0.018 0.000 2.372 160 L HA 0.623 4.920 4.340 -0.072 0.000 0.273 160 L C -0.976 175.881 176.870 -0.021 0.000 0.989 160 L CA -0.128 54.708 54.840 -0.008 0.000 0.841 160 L CB 1.480 43.525 42.059 -0.024 0.000 1.225 160 L HN 0.637 nan 8.230 nan 0.000 0.414 161 N N 2.218 120.890 118.700 -0.047 0.000 2.430 161 N HA 0.572 5.269 4.740 -0.072 0.000 0.298 161 N C -0.971 174.404 175.510 -0.226 0.000 1.130 161 N CA -0.255 52.658 53.050 -0.228 0.000 0.894 161 N CB 2.118 40.353 38.487 -0.421 0.000 1.209 161 N HN 0.512 nan 8.380 nan 0.000 0.503 162 S N 0.554 116.039 115.700 -0.357 0.000 2.566 162 S HA 0.549 4.976 4.470 -0.072 0.000 0.273 162 S C -1.851 172.686 174.600 -0.107 0.000 1.157 162 S CA -0.743 57.413 58.200 -0.073 0.000 0.938 162 S CB 0.510 63.733 63.200 0.037 0.000 1.087 162 S HN 0.411 nan 8.310 nan 0.000 0.474 163 W N 2.991 124.373 121.300 0.137 0.000 2.689 163 W HA 0.408 5.025 4.660 -0.072 0.000 0.340 163 W C 0.602 177.204 176.519 0.138 0.000 1.060 163 W CA -0.800 56.641 57.345 0.160 0.000 1.218 163 W CB 1.845 31.396 29.460 0.152 0.000 1.410 163 W HN 0.780 nan 8.180 nan 0.000 0.528 164 T N -1.530 113.243 114.554 0.364 0.000 2.862 164 T HA 0.195 4.502 4.350 -0.072 0.000 0.276 164 T C -0.341 174.530 174.700 0.285 0.000 0.974 164 T CA -0.427 61.815 62.100 0.237 0.000 0.966 164 T CB 1.910 70.858 68.868 0.134 0.000 1.072 164 T HN 0.219 nan 8.240 nan 0.000 0.538 165 D N -0.721 119.785 120.400 0.176 0.000 2.423 165 D HA 0.159 4.756 4.640 -0.072 0.000 0.255 165 D C -0.083 176.202 176.300 -0.024 0.000 1.174 165 D CA -0.563 53.537 54.000 0.167 0.000 1.008 165 D CB 0.957 41.816 40.800 0.099 0.000 1.101 165 D HN 0.674 nan 8.370 nan 0.000 0.516 166 Q N 0.936 120.595 119.800 -0.236 0.000 2.274 166 Q HA -0.008 4.289 4.340 -0.072 0.000 0.280 166 Q C -0.568 175.251 176.000 -0.302 0.000 1.047 166 Q CA -0.043 55.361 55.803 -0.664 0.000 0.907 166 Q CB 0.502 28.868 28.738 -0.620 0.000 1.171 166 Q HN 0.378 nan 8.270 nan 0.000 0.381 167 D N 2.238 122.464 120.400 -0.290 0.000 2.348 167 D HA -0.012 4.585 4.640 -0.072 0.000 0.253 167 D C 0.540 176.759 176.300 -0.134 0.000 1.161 167 D CA 0.206 54.111 54.000 -0.158 0.000 0.876 167 D CB 1.163 41.882 40.800 -0.134 0.000 1.160 167 D HN 0.708 nan 8.370 nan 0.000 0.459 168 S N 4.569 120.218 115.700 -0.085 0.000 2.402 168 S HA -0.174 4.253 4.470 -0.072 0.000 0.229 168 S C 1.580 176.145 174.600 -0.059 0.000 1.021 168 S CA 0.472 58.634 58.200 -0.063 0.000 0.974 168 S CB -0.019 63.160 63.200 -0.033 0.000 0.800 168 S HN 0.476 nan 8.310 nan 0.000 0.484 169 K N 2.516 122.883 120.400 -0.055 0.000 2.063 169 K HA -0.098 4.179 4.320 -0.072 0.000 0.208 169 K C 1.253 177.821 176.600 -0.054 0.000 1.048 169 K CA 1.755 58.015 56.287 -0.046 0.000 0.928 169 K CB -0.663 31.813 32.500 -0.039 0.000 0.713 169 K HN 0.771 nan 8.250 nan 0.000 0.442 170 D N -1.630 118.728 120.400 -0.071 0.000 2.520 170 D HA 0.091 4.688 4.640 -0.072 0.000 0.223 170 D C -0.358 175.877 176.300 -0.109 0.000 1.186 170 D CA 0.007 53.962 54.000 -0.074 0.000 0.821 170 D CB 0.344 41.112 40.800 -0.053 0.000 1.072 170 D HN -0.070 nan 8.370 nan 0.000 0.518 171 S N -0.398 115.217 115.700 -0.141 0.000 3.380 171 S HA -0.178 4.249 4.470 -0.072 0.000 0.300 171 S C 0.616 175.091 174.600 -0.209 0.000 1.255 171 S CA 1.273 59.356 58.200 -0.196 0.000 0.963 171 S CB -2.496 60.578 63.200 -0.209 0.000 1.106 171 S HN 0.861 nan 8.310 nan 0.000 0.629 172 T N -1.405 113.043 114.554 -0.177 0.000 2.923 172 T HA 0.774 5.081 4.350 -0.072 0.000 0.281 172 T C -0.337 174.166 174.700 -0.329 0.000 0.995 172 T CA -0.660 61.382 62.100 -0.098 0.000 0.985 172 T CB 1.113 69.960 68.868 -0.036 0.000 1.114 172 T HN 0.157 nan 8.240 nan 0.000 0.548 173 Y N -0.829 119.273 120.300 -0.330 0.000 2.598 173 Y HA 0.694 5.201 4.550 -0.072 0.000 0.340 173 Y C 0.490 175.975 175.900 -0.693 0.000 1.038 173 Y CA -0.890 56.947 58.100 -0.438 0.000 1.100 173 Y CB 2.556 40.736 38.460 -0.466 0.000 1.281 173 Y HN 0.785 nan 8.280 nan 0.000 0.488 174 S N 1.915 117.541 115.700 -0.124 0.000 2.595 174 S HA 0.788 5.215 4.470 -0.072 0.000 0.281 174 S C -1.271 173.493 174.600 0.274 0.000 1.117 174 S CA -0.933 57.302 58.200 0.057 0.000 0.873 174 S CB 2.009 65.248 63.200 0.066 0.000 1.108 174 S HN 0.635 nan 8.310 nan 0.000 0.477 175 M N 0.904 120.718 119.600 0.355 0.000 2.470 175 M HA 0.726 5.163 4.480 -0.072 0.000 0.285 175 M C -1.556 174.820 176.300 0.125 0.000 1.213 175 M CA -0.298 55.080 55.300 0.130 0.000 0.901 175 M CB 2.143 34.713 32.600 -0.051 0.000 1.718 175 M HN 0.516 nan 8.290 nan 0.000 0.469 176 S N 1.441 117.148 115.700 0.012 0.000 2.513 176 S HA 0.796 5.223 4.470 -0.072 0.000 0.299 176 S C -1.508 173.053 174.600 -0.065 0.000 1.087 176 S CA -0.469 57.789 58.200 0.098 0.000 1.012 176 S CB 1.837 65.157 63.200 0.199 0.000 1.044 176 S HN 0.780 nan 8.310 nan 0.000 0.485 177 S N 2.762 118.464 115.700 0.004 0.000 2.736 177 S HA 0.607 5.034 4.470 -0.072 0.000 0.285 177 S C -1.238 173.487 174.600 0.208 0.000 1.163 177 S CA -0.436 57.829 58.200 0.108 0.000 1.025 177 S CB 1.050 64.360 63.200 0.183 0.000 1.030 177 S HN 0.713 nan 8.310 nan 0.000 0.486 178 T N 4.939 119.526 114.554 0.054 0.000 2.792 178 T HA 0.502 4.809 4.350 -0.072 0.000 0.280 178 T C -0.923 173.614 174.700 -0.271 0.000 0.990 178 T CA -0.431 61.613 62.100 -0.093 0.000 0.960 178 T CB 1.173 69.980 68.868 -0.103 0.000 0.939 178 T HN 0.535 nan 8.240 nan 0.000 0.439 179 L N 4.013 124.876 121.223 -0.600 0.000 2.277 179 L HA 0.538 4.835 4.340 -0.072 0.000 0.284 179 L C -0.246 176.375 176.870 -0.415 0.000 1.028 179 L CA 0.074 54.489 54.840 -0.708 0.000 0.835 179 L CB 0.798 42.013 42.059 -1.406 0.000 1.215 179 L HN 0.574 nan 8.230 nan 0.000 0.425 180 T N 6.166 120.569 114.554 -0.253 0.000 2.837 180 T HA 0.693 5.000 4.350 -0.072 0.000 0.285 180 T C -0.138 174.493 174.700 -0.114 0.000 0.984 180 T CA -0.305 61.692 62.100 -0.171 0.000 1.049 180 T CB 1.004 69.798 68.868 -0.124 0.000 0.947 180 T HN 0.478 nan 8.240 nan 0.000 0.472 181 L N 1.385 122.562 121.223 -0.077 0.000 2.322 181 L HA 0.644 4.941 4.340 -0.072 0.000 0.252 181 L C 0.646 177.519 176.870 0.004 0.000 1.055 181 L CA -1.426 53.411 54.840 -0.005 0.000 0.849 181 L CB 1.938 44.044 42.059 0.080 0.000 1.446 181 L HN 0.644 nan 8.230 nan 0.000 0.416 182 T N -3.268 111.312 114.554 0.043 0.000 2.882 182 T HA 0.164 4.471 4.350 -0.072 0.000 0.287 182 T C 0.774 175.521 174.700 0.079 0.000 1.014 182 T CA -0.604 61.520 62.100 0.039 0.000 1.049 182 T CB 1.675 70.569 68.868 0.042 0.000 1.001 182 T HN 0.756 nan 8.240 nan 0.000 0.525 183 K N 0.623 121.058 120.400 0.058 0.000 2.032 183 K HA -0.206 4.071 4.320 -0.072 0.000 0.209 183 K C 1.225 177.920 176.600 0.158 0.000 1.048 183 K CA 1.967 58.312 56.287 0.097 0.000 0.927 183 K CB -0.358 32.173 32.500 0.051 0.000 0.712 183 K HN 0.617 nan 8.250 nan 0.000 0.441 184 D N 0.565 121.028 120.400 0.104 0.000 2.219 184 D HA -0.140 4.457 4.640 -0.072 0.000 0.205 184 D C 1.745 178.107 176.300 0.104 0.000 0.970 184 D CA 0.870 54.923 54.000 0.090 0.000 0.851 184 D CB 0.056 40.888 40.800 0.053 0.000 0.943 184 D HN 0.475 nan 8.370 nan 0.000 0.488 185 E N -0.610 119.674 120.200 0.140 0.000 2.112 185 E HA -0.163 4.144 4.350 -0.072 0.000 0.190 185 E C 1.900 178.678 176.600 0.298 0.000 0.979 185 E CA 0.220 56.729 56.400 0.181 0.000 0.814 185 E CB 0.034 29.838 29.700 0.172 0.000 0.762 185 E HN 0.246 nan 8.360 nan 0.000 0.460 186 Y N 2.072 122.479 120.300 0.179 0.000 2.145 186 Y HA -0.161 4.346 4.550 -0.071 0.000 0.286 186 Y C 1.687 177.738 175.900 0.252 0.000 1.145 186 Y CA 1.968 60.206 58.100 0.229 0.000 1.148 186 Y CB -0.036 38.469 38.460 0.075 0.000 0.981 186 Y HN 0.019 nan 8.280 nan 0.000 0.507 187 E N -0.169 120.077 120.200 0.077 0.000 2.472 187 E HA -0.154 4.153 4.350 -0.072 0.000 0.200 187 E C 1.888 178.447 176.600 -0.068 0.000 1.046 187 E CA 0.452 56.836 56.400 -0.027 0.000 0.871 187 E CB -0.120 29.621 29.700 0.068 0.000 0.806 187 E HN 0.459 nan 8.360 nan 0.000 0.533 188 R N -0.015 120.437 120.500 -0.081 0.000 2.297 188 R HA 0.060 4.357 4.340 -0.072 0.000 0.197 188 R C 0.541 176.526 176.300 -0.525 0.000 0.943 188 R CA 0.355 56.297 56.100 -0.263 0.000 1.038 188 R CB 0.327 30.456 30.300 -0.285 0.000 0.957 188 R HN 0.150 nan 8.270 nan 0.000 0.484 189 H N -2.240 116.777 119.070 -0.088 0.000 2.797 189 H HA 0.153 4.666 4.556 -0.072 0.000 0.362 189 H C -0.004 175.224 175.328 -0.167 0.000 1.183 189 H CA -0.641 55.310 56.048 -0.162 0.000 1.197 189 H CB 1.890 31.488 29.762 -0.273 0.000 1.835 189 H HN -0.110 nan 8.280 nan 0.000 0.567 190 N N 0.117 118.761 118.700 -0.093 0.000 2.607 190 N HA -0.081 4.616 4.740 -0.072 0.000 0.207 190 N C -0.264 175.160 175.510 -0.143 0.000 1.040 190 N CA 0.464 53.463 53.050 -0.084 0.000 0.947 190 N CB 0.527 38.974 38.487 -0.068 0.000 1.293 190 N HN 0.471 nan 8.380 nan 0.000 0.446 191 S N -0.930 114.582 115.700 -0.315 0.000 2.503 191 S HA 0.537 4.964 4.470 -0.072 0.000 0.301 191 S C -1.334 172.886 174.600 -0.634 0.000 1.087 191 S CA -0.721 57.275 58.200 -0.339 0.000 1.042 191 S CB 1.185 64.263 63.200 -0.204 0.000 1.043 191 S HN 0.191 nan 8.310 nan 0.000 0.489 192 Y N 0.401 120.402 120.300 -0.498 0.000 2.409 192 Y HA 0.676 5.183 4.550 -0.072 0.000 0.343 192 Y C 0.441 176.219 175.900 -0.203 0.000 0.973 192 Y CA -0.555 57.332 58.100 -0.355 0.000 1.064 192 Y CB 2.762 40.887 38.460 -0.558 0.000 1.207 192 Y HN 0.772 nan 8.280 nan 0.000 0.452 193 T N 1.929 116.536 114.554 0.088 0.000 2.933 193 T HA 0.370 4.677 4.350 -0.072 0.000 0.305 193 T C -1.665 172.938 174.700 -0.162 0.000 1.092 193 T CA -0.603 61.485 62.100 -0.020 0.000 1.008 193 T CB 1.374 70.199 68.868 -0.072 0.000 1.102 193 T HN 0.745 nan 8.240 nan 0.000 0.469 194 c N 3.524 121.917 118.600 -0.345 0.000 2.340 194 c HA 0.658 5.185 4.570 -0.072 0.000 0.323 194 c C -0.644 173.203 174.090 -0.405 0.000 1.260 194 c CA -0.387 55.514 56.329 -0.713 0.000 1.464 194 c CB -0.333 41.700 42.510 -0.796 0.000 2.156 194 c HN 0.926 nan 8.230 nan 0.000 0.476 195 E N 3.710 123.685 120.200 -0.374 0.000 2.187 195 E HA 0.628 4.935 4.350 -0.072 0.000 0.268 195 E C -0.724 175.748 176.600 -0.213 0.000 0.896 195 E CA -0.335 55.928 56.400 -0.228 0.000 0.766 195 E CB 2.029 31.635 29.700 -0.157 0.000 1.142 195 E HN 0.824 nan 8.360 nan 0.000 0.408 196 A N 2.612 125.332 122.820 -0.167 0.000 2.318 196 A HA 0.525 4.802 4.320 -0.072 0.000 0.317 196 A C -0.415 177.116 177.584 -0.089 0.000 1.159 196 A CA -0.547 51.400 52.037 -0.151 0.000 0.799 196 A CB 1.368 20.254 19.000 -0.190 0.000 1.194 196 A HN 0.458 nan 8.150 nan 0.000 0.479 197 T N 3.057 117.575 114.554 -0.060 0.000 2.771 197 T HA 0.568 4.875 4.350 -0.072 0.000 0.281 197 T C -0.709 174.013 174.700 0.037 0.000 0.982 197 T CA -0.029 62.060 62.100 -0.017 0.000 0.978 197 T CB 0.181 69.034 68.868 -0.024 0.000 0.930 197 T HN 0.726 nan 8.240 nan 0.000 0.447 198 H N 1.976 120.995 119.070 -0.085 0.000 3.037 198 H HA 0.234 4.747 4.556 -0.072 0.000 0.355 198 H C 0.654 175.955 175.328 -0.044 0.000 1.263 198 H CA -0.718 55.279 56.048 -0.085 0.000 1.129 198 H CB 1.741 31.428 29.762 -0.126 0.000 1.861 198 H HN 0.622 nan 8.280 nan 0.000 0.546 199 K N 0.288 120.367 120.400 -0.534 0.000 2.360 199 K HA -0.091 4.186 4.320 -0.072 0.000 0.201 199 K C 1.012 177.505 176.600 -0.177 0.000 1.046 199 K CA 1.987 58.082 56.287 -0.320 0.000 0.945 199 K CB -0.208 32.096 32.500 -0.326 0.000 0.750 199 K HN 0.469 nan 8.250 nan 0.000 0.464 200 T N -2.065 112.421 114.554 -0.112 0.000 3.163 200 T HA 0.017 4.324 4.350 -0.072 0.000 0.260 200 T C 0.501 175.235 174.700 0.055 0.000 1.156 200 T CA 0.165 62.304 62.100 0.064 0.000 1.072 200 T CB -0.060 68.952 68.868 0.239 0.000 0.937 200 T HN 0.226 nan 8.240 nan 0.000 0.528 201 S N -0.398 115.317 115.700 0.025 0.000 2.565 201 S HA 0.424 4.851 4.470 -0.072 0.000 0.274 201 S C 0.784 175.384 174.600 0.001 0.000 1.144 201 S CA -0.045 58.166 58.200 0.019 0.000 0.849 201 S CB 1.162 64.381 63.200 0.032 0.000 1.103 201 S HN 0.339 nan 8.310 nan 0.000 0.455 202 T N 0.030 114.583 114.554 -0.002 0.000 3.035 202 T HA 0.215 4.522 4.350 -0.072 0.000 0.259 202 T C 0.737 175.432 174.700 -0.009 0.000 1.078 202 T CA 0.734 62.829 62.100 -0.009 0.000 1.132 202 T CB -0.433 68.430 68.868 -0.009 0.000 0.900 202 T HN 0.865 nan 8.240 nan 0.000 0.480 203 S N 3.278 118.975 115.700 -0.006 0.000 2.422 203 S HA 0.550 4.977 4.470 -0.072 0.000 0.308 203 S C -2.737 171.855 174.600 -0.012 0.000 1.097 203 S CA -1.637 56.557 58.200 -0.011 0.000 1.099 203 S CB 0.945 64.140 63.200 -0.009 0.000 0.976 203 S HN 0.222 nan 8.310 nan 0.000 0.471 204 P HA 0.145 nan 4.420 nan 0.000 0.267 204 P C -0.634 176.643 177.300 -0.039 0.000 1.200 204 P CA -0.329 62.751 63.100 -0.032 0.000 0.772 204 P CB 0.297 31.969 31.700 -0.045 0.000 0.855 205 I N 2.404 122.945 120.570 -0.049 0.000 2.441 205 I HA 0.104 4.231 4.170 -0.072 0.000 0.287 205 I C 0.472 176.542 176.117 -0.078 0.000 1.049 205 I CA 0.025 61.293 61.300 -0.053 0.000 1.381 205 I CB 0.750 38.717 38.000 -0.055 0.000 1.409 205 I HN 0.055 nan 8.210 nan 0.000 0.523 206 V N 6.287 126.160 119.914 -0.067 0.000 2.483 206 V HA 0.473 4.550 4.120 -0.072 0.000 0.297 206 V C -0.243 175.811 176.094 -0.067 0.000 1.027 206 V CA -0.808 61.443 62.300 -0.082 0.000 0.855 206 V CB 1.833 33.615 31.823 -0.067 0.000 0.995 206 V HN 0.571 nan 8.190 nan 0.000 0.424 207 K N 2.563 122.912 120.400 -0.084 0.000 2.270 207 K HA 0.848 5.125 4.320 -0.072 0.000 0.255 207 K C -0.672 175.913 176.600 -0.024 0.000 0.936 207 K CA -0.112 56.145 56.287 -0.049 0.000 0.809 207 K CB 1.969 34.432 32.500 -0.062 0.000 1.131 207 K HN 0.767 nan 8.250 nan 0.000 0.427 208 S N 2.830 118.551 115.700 0.033 0.000 2.588 208 S HA 0.804 5.231 4.470 -0.072 0.000 0.269 208 S C -1.951 172.745 174.600 0.160 0.000 1.157 208 S CA -0.793 57.441 58.200 0.056 0.000 0.824 208 S CB 0.360 63.552 63.200 -0.014 0.000 1.126 208 S HN 0.480 nan 8.310 nan 0.000 0.464 209 F N 1.075 121.089 119.950 0.106 0.000 2.631 209 F HA 0.755 5.239 4.527 -0.072 0.000 0.308 209 F C -1.193 174.700 175.800 0.156 0.000 1.097 209 F CA -0.925 57.139 58.000 0.106 0.000 0.952 209 F CB 1.017 40.074 39.000 0.095 0.000 1.307 209 F HN 0.418 nan 8.300 nan 0.000 0.450 210 N N 1.893 120.725 118.700 0.219 0.000 2.362 210 N HA 0.417 5.114 4.740 -0.072 0.000 0.298 210 N C -1.280 174.410 175.510 0.300 0.000 1.048 210 N CA -0.864 52.264 53.050 0.130 0.000 0.858 210 N CB 2.093 40.628 38.487 0.080 0.000 1.218 210 N HN 0.837 nan 8.380 nan 0.000 0.488 211 R N 0.640 121.298 120.500 0.262 0.000 2.265 211 R HA 0.493 4.790 4.340 -0.072 0.000 0.319 211 R C -0.519 175.863 176.300 0.135 0.000 1.006 211 R CA -0.402 55.864 56.100 0.277 0.000 0.880 211 R CB 0.943 31.399 30.300 0.261 0.000 1.077 211 R HN 0.520 nan 8.270 nan 0.000 0.454 212 N N 0.919 119.688 118.700 0.116 0.000 3.326 212 N HA 0.194 4.891 4.740 -0.072 0.000 0.234 212 N C -0.844 174.702 175.510 0.059 0.000 1.050 212 N CA -0.415 52.676 53.050 0.069 0.000 1.141 212 N CB 0.593 39.117 38.487 0.061 0.000 1.551 212 N HN 0.511 nan 8.380 nan 0.000 0.630 213 E N -0.606 119.631 120.200 0.062 0.000 2.381 213 E HA 0.282 4.589 4.350 -0.072 0.000 0.281 213 E C -1.046 175.584 176.600 0.050 0.000 1.151 213 E CA -0.410 56.022 56.400 0.052 0.000 0.904 213 E CB 1.592 31.314 29.700 0.037 0.000 1.234 213 E HN 0.451 nan 8.360 nan 0.000 0.427 214 C N 0.000 119.326 119.300 0.043 0.000 2.653 214 C HA 0.000 4.417 4.460 -0.072 0.000 0.325 214 C CA 0.000 59.040 59.018 0.036 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568