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 1wuo_1_C DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSAS TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGXFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNESK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.530 174.600 -0.117 0.000 1.055 3 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 3 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 4 L N 2.626 123.780 121.223 -0.115 0.000 2.483 4 L HA 0.353 4.693 4.340 0.000 0.000 0.275 4 L C -1.755 174.989 176.870 -0.209 0.000 1.220 4 L CA -1.357 53.390 54.840 -0.154 0.000 0.833 4 L CB -0.248 41.761 42.059 -0.084 0.000 1.102 4 L HN 0.469 nan 8.230 nan 0.000 0.490 5 P HA 0.099 nan 4.420 nan 0.000 0.272 5 P C -1.222 175.933 177.300 -0.243 0.000 1.240 5 P CA -0.468 62.331 63.100 -0.500 0.000 0.791 5 P CB 0.416 31.413 31.700 -1.173 0.000 0.978 6 D N 0.153 120.481 120.400 -0.120 0.000 2.345 6 D HA 0.136 4.776 4.640 0.000 0.000 0.247 6 D C 0.069 176.477 176.300 0.180 0.000 1.108 6 D CA -0.297 53.719 54.000 0.028 0.000 0.894 6 D CB 0.136 40.944 40.800 0.013 0.000 1.203 6 D HN 0.181 nan 8.370 nan 0.000 0.430 7 L N 1.828 123.153 121.223 0.170 0.000 2.578 7 L HA -0.007 4.333 4.340 0.000 0.000 0.279 7 L C 0.187 177.134 176.870 0.128 0.000 1.227 7 L CA 0.794 55.738 54.840 0.173 0.000 0.900 7 L CB 0.108 42.210 42.059 0.071 0.000 1.144 7 L HN 0.264 nan 8.230 nan 0.000 0.496 8 K N 5.638 126.124 120.400 0.144 0.000 2.203 8 K HA 0.653 4.973 4.320 0.000 0.000 0.251 8 K C -1.372 175.225 176.600 -0.005 0.000 0.944 8 K CA -0.727 55.607 56.287 0.078 0.000 0.829 8 K CB 1.050 33.646 32.500 0.161 0.000 1.125 8 K HN 0.736 nan 8.250 nan 0.000 0.430 9 I N 2.874 123.367 120.570 -0.127 0.000 2.500 9 I HA 0.260 4.431 4.170 0.000 0.000 0.286 9 I C -0.987 175.055 176.117 -0.126 0.000 1.063 9 I CA -0.460 60.703 61.300 -0.228 0.000 1.062 9 I CB 2.093 39.606 38.000 -0.813 0.000 1.223 9 I HN 0.598 nan 8.210 nan 0.000 0.435 10 E N 5.406 125.633 120.200 0.045 0.000 2.256 10 E HA 0.269 4.620 4.350 0.000 0.000 0.268 10 E C -1.086 175.570 176.600 0.092 0.000 0.877 10 E CA -0.988 55.461 56.400 0.082 0.000 0.757 10 E CB 2.844 32.574 29.700 0.051 0.000 1.183 10 E HN 0.383 nan 8.360 nan 0.000 0.418 11 K N 3.625 124.033 120.400 0.013 0.000 2.379 11 K HA 0.057 4.377 4.320 0.000 0.000 0.284 11 K C 0.417 176.874 176.600 -0.238 0.000 1.044 11 K CA -0.066 55.972 56.287 -0.415 0.000 0.974 11 K CB 0.631 32.821 32.500 -0.518 0.000 0.962 11 K HN 0.385 nan 8.250 nan 0.000 0.474 12 L N 3.309 124.377 121.223 -0.258 0.000 2.357 12 L HA 0.295 4.635 4.340 0.000 0.000 0.211 12 L C -0.214 176.566 176.870 -0.150 0.000 1.075 12 L CA 1.310 56.060 54.840 -0.150 0.000 0.830 12 L CB 0.178 42.168 42.059 -0.114 0.000 0.996 12 L HN 0.899 nan 8.230 nan 0.000 0.467 13 D N -1.788 118.490 120.400 -0.203 0.000 2.792 13 D HA 0.088 4.728 4.640 0.000 0.000 0.335 13 D C -1.396 174.807 176.300 -0.160 0.000 1.353 13 D CA -0.558 53.356 54.000 -0.144 0.000 0.839 13 D CB 0.818 41.554 40.800 -0.108 0.000 1.396 13 D HN 0.069 nan 8.370 nan 0.000 0.479 14 E N 0.143 120.285 120.200 -0.097 0.000 2.493 14 E HA 0.339 4.689 4.350 0.000 0.000 0.255 14 E C 0.676 177.241 176.600 -0.057 0.000 0.999 14 E CA 1.008 57.371 56.400 -0.061 0.000 0.934 14 E CB -0.154 29.527 29.700 -0.032 0.000 0.940 14 E HN 0.654 nan 8.360 nan 0.000 0.473 15 G N 3.114 111.904 108.800 -0.017 0.000 2.258 15 G HA2 -0.253 3.707 3.960 0.000 0.000 0.274 15 G HA3 -0.253 3.707 3.960 0.000 0.000 0.274 15 G C -0.190 174.724 174.900 0.023 0.000 1.021 15 G CA 0.445 45.572 45.100 0.045 0.000 0.798 15 G HN 0.459 nan 8.290 nan 0.000 0.507 16 V N -0.299 119.559 119.914 -0.093 0.000 2.612 16 V HA 0.624 4.745 4.120 0.000 0.000 0.301 16 V C -0.726 175.237 176.094 -0.219 0.000 1.059 16 V CA -1.238 61.017 62.300 -0.074 0.000 0.886 16 V CB 1.554 33.315 31.823 -0.104 0.000 1.007 16 V HN 0.245 nan 8.190 nan 0.000 0.426 17 Y N 2.526 122.834 120.300 0.014 0.000 2.468 17 Y HA 0.711 5.261 4.550 0.000 0.000 0.342 17 Y C 0.029 175.927 175.900 -0.003 0.000 1.021 17 Y CA -1.100 57.032 58.100 0.054 0.000 1.079 17 Y CB 2.232 40.819 38.460 0.210 0.000 1.226 17 Y HN 0.357 nan 8.280 nan 0.000 0.460 18 V N 2.946 122.927 119.914 0.112 0.000 2.370 18 V HA 0.255 4.376 4.120 0.000 0.000 0.283 18 V C -0.695 175.450 176.094 0.086 0.000 1.023 18 V CA -0.837 61.475 62.300 0.020 0.000 0.857 18 V CB 0.445 32.251 31.823 -0.027 0.000 0.985 18 V HN 0.853 nan 8.190 nan 0.000 0.443 19 H N 1.541 120.634 119.070 0.038 0.000 2.473 19 H HA 0.797 5.353 4.556 0.000 0.000 0.327 19 H C -0.499 174.838 175.328 0.015 0.000 1.105 19 H CA -0.651 55.404 56.048 0.012 0.000 1.280 19 H CB 1.365 31.118 29.762 -0.015 0.000 1.450 19 H HN 0.450 nan 8.280 nan 0.000 0.492 20 T N 3.177 117.797 114.554 0.111 0.000 2.841 20 T HA 0.496 4.846 4.350 0.000 0.000 0.285 20 T C -0.668 173.911 174.700 -0.201 0.000 0.991 20 T CA -0.852 61.183 62.100 -0.108 0.000 0.966 20 T CB 1.049 69.825 68.868 -0.154 0.000 0.962 20 T HN 0.881 nan 8.240 nan 0.000 0.438 21 S N 1.912 117.444 115.700 -0.280 0.000 2.671 21 S HA 0.927 5.397 4.470 0.000 0.000 0.299 21 S C -1.314 173.126 174.600 -0.266 0.000 1.116 21 S CA -0.882 57.279 58.200 -0.065 0.000 0.912 21 S CB 1.199 64.530 63.200 0.219 0.000 1.130 21 S HN 0.422 nan 8.310 nan 0.000 0.501 22 F N 0.244 120.311 119.950 0.196 0.000 2.588 22 F HA 0.721 5.248 4.527 0.000 0.000 0.314 22 F C 0.021 175.644 175.800 -0.294 0.000 1.069 22 F CA -0.734 57.285 58.000 0.032 0.000 0.931 22 F CB 1.959 40.923 39.000 -0.060 0.000 1.260 22 F HN 0.930 nan 8.300 nan 0.000 0.465 23 E N -0.203 119.794 120.200 -0.338 0.000 2.367 23 E HA 0.532 4.882 4.350 0.000 0.000 0.273 23 E C -1.749 174.668 176.600 -0.305 0.000 0.903 23 E CA -1.030 55.006 56.400 -0.606 0.000 0.764 23 E CB 2.447 31.341 29.700 -1.344 0.000 1.252 23 E HN 0.566 nan 8.360 nan 0.000 0.446 24 E N 1.541 121.592 120.200 -0.248 0.000 2.283 24 E HA 0.372 4.722 4.350 0.000 0.000 0.278 24 E C -0.906 175.608 176.600 -0.144 0.000 1.027 24 E CA -0.729 55.566 56.400 -0.176 0.000 0.843 24 E CB 1.568 31.183 29.700 -0.140 0.000 1.062 24 E HN 0.493 nan 8.360 nan 0.000 0.401 25 V N 1.603 121.453 119.914 -0.106 0.000 2.735 25 V HA 0.505 4.626 4.120 0.000 0.000 0.310 25 V C -0.626 175.456 176.094 -0.020 0.000 1.061 25 V CA -1.110 61.159 62.300 -0.052 0.000 0.913 25 V CB 2.043 33.855 31.823 -0.018 0.000 1.005 25 V HN 0.656 nan 8.190 nan 0.000 0.428 26 N N 3.331 122.028 118.700 -0.005 0.000 3.193 26 N HA 0.579 5.320 4.740 0.000 0.000 0.312 26 N C 0.630 176.163 175.510 0.038 0.000 1.261 26 N CA 0.708 53.764 53.050 0.009 0.000 1.208 26 N CB 0.738 39.227 38.487 0.005 0.000 1.471 26 N HN 1.092 nan 8.380 nan 0.000 0.548 27 G N -0.668 108.173 108.800 0.069 0.000 3.432 27 G HA2 -0.095 3.865 3.960 0.000 0.000 0.124 27 G HA3 -0.095 3.865 3.960 0.000 0.000 0.124 27 G C -0.522 174.512 174.900 0.223 0.000 1.237 27 G CA -0.758 44.411 45.100 0.116 0.000 1.347 27 G HN 0.470 nan 8.290 nan 0.000 0.654 28 W N 3.548 124.837 121.300 -0.018 0.000 3.468 28 W HA 0.336 4.996 4.660 0.000 0.000 0.327 28 W C 1.464 177.977 176.519 -0.011 0.000 1.259 28 W CA 0.221 57.559 57.345 -0.012 0.000 1.706 28 W CB -0.335 29.115 29.460 -0.017 0.000 1.007 28 W HN 0.827 nan 8.180 nan 0.000 0.764 29 G N 1.436 110.256 108.800 0.032 0.000 2.704 29 G HA2 -0.420 3.540 3.960 0.000 0.000 0.344 29 G HA3 -0.420 3.540 3.960 0.000 0.000 0.344 29 G C -0.058 174.673 174.900 -0.281 0.000 1.200 29 G CA 1.041 46.051 45.100 -0.149 0.000 0.962 29 G HN 0.150 nan 8.290 nan 0.000 0.552 30 V N 1.790 121.419 119.914 -0.475 0.000 2.465 30 V HA 0.525 4.645 4.120 0.000 0.000 0.279 30 V C 0.714 176.482 176.094 -0.543 0.000 1.045 30 V CA 0.097 62.154 62.300 -0.406 0.000 0.938 30 V CB 1.055 32.667 31.823 -0.351 0.000 0.986 30 V HN 1.353 nan 8.190 nan 0.000 0.467 31 V N 4.218 123.992 119.914 -0.232 0.000 2.483 31 V HA 0.695 4.815 4.120 0.000 0.000 0.297 31 V C -2.540 173.614 176.094 0.099 0.000 1.027 31 V CA -2.285 59.961 62.300 -0.091 0.000 0.855 31 V CB 1.827 33.633 31.823 -0.027 0.000 0.995 31 V HN 0.700 nan 8.190 nan 0.000 0.424 32 P HA 0.413 nan 4.420 nan 0.000 0.278 32 P C -1.250 176.019 177.300 -0.051 0.000 1.238 32 P CA -0.329 62.641 63.100 -0.217 0.000 0.794 32 P CB 1.714 33.246 31.700 -0.279 0.000 0.955 33 K N 2.208 122.476 120.400 -0.220 0.000 2.502 33 K HA 0.361 4.681 4.320 0.000 0.000 0.254 33 K C -1.165 175.247 176.600 -0.314 0.000 0.947 33 K CA -0.549 55.663 56.287 -0.124 0.000 0.834 33 K CB 0.409 32.912 32.500 0.005 0.000 1.112 33 K HN 0.462 nan 8.250 nan 0.000 0.427 34 H N 1.261 120.270 119.070 -0.102 0.000 2.487 34 H HA 0.655 5.211 4.556 0.000 0.000 0.333 34 H C 0.348 175.571 175.328 -0.175 0.000 1.114 34 H CA -0.131 55.839 56.048 -0.130 0.000 1.310 34 H CB 1.940 31.680 29.762 -0.038 0.000 1.462 34 H HN 0.823 nan 8.280 nan 0.000 0.516 35 G N 1.282 109.761 108.800 -0.535 0.000 2.866 35 G HA2 0.601 4.561 3.960 0.000 0.000 0.289 35 G HA3 0.601 4.561 3.960 0.000 0.000 0.289 35 G C -1.526 172.752 174.900 -1.036 0.000 1.396 35 G CA -0.857 43.633 45.100 -1.017 0.000 0.848 35 G HN 0.462 nan 8.290 nan 0.000 0.515 36 L N -1.049 119.714 121.223 -0.766 0.000 2.283 36 L HA 0.809 5.149 4.340 0.000 0.000 0.259 36 L C -0.855 175.990 176.870 -0.041 0.000 1.027 36 L CA -1.247 53.413 54.840 -0.300 0.000 0.828 36 L CB 2.392 44.282 42.059 -0.282 0.000 1.380 36 L HN 0.265 nan 8.230 nan 0.000 0.425 37 V N 1.472 121.372 119.914 -0.023 0.000 2.569 37 V HA 0.423 4.543 4.120 0.000 0.000 0.301 37 V C -0.572 175.456 176.094 -0.110 0.000 1.044 37 V CA -0.567 61.629 62.300 -0.174 0.000 0.874 37 V CB 2.228 33.734 31.823 -0.528 0.000 1.002 37 V HN 0.406 nan 8.190 nan 0.000 0.424 38 V N 5.968 125.819 119.914 -0.105 0.000 2.459 38 V HA 0.503 4.624 4.120 0.000 0.000 0.295 38 V C -0.138 175.938 176.094 -0.029 0.000 1.029 38 V CA -0.601 61.670 62.300 -0.048 0.000 0.874 38 V CB 1.869 33.656 31.823 -0.061 0.000 0.985 38 V HN 0.647 nan 8.190 nan 0.000 0.438 39 L N 4.625 125.826 121.223 -0.036 0.000 2.276 39 L HA 0.411 4.752 4.340 0.000 0.000 0.286 39 L C 0.793 177.693 176.870 0.050 0.000 1.061 39 L CA -0.200 54.605 54.840 -0.058 0.000 0.807 39 L CB 1.519 43.483 42.059 -0.158 0.000 1.177 39 L HN 0.456 nan 8.230 nan 0.000 0.429 40 V N 2.609 122.609 119.914 0.144 0.000 2.788 40 V HA 0.127 4.247 4.120 0.000 0.000 0.241 40 V C 0.728 176.900 176.094 0.130 0.000 1.083 40 V CA 0.962 63.338 62.300 0.128 0.000 1.103 40 V CB 0.111 32.042 31.823 0.180 0.000 0.800 40 V HN 0.884 nan 8.190 nan 0.000 0.476 41 N N -1.394 117.421 118.700 0.192 0.000 2.539 41 N HA 0.159 4.899 4.740 0.000 0.000 0.338 41 N C 0.775 176.439 175.510 0.256 0.000 1.221 41 N CA 0.509 53.665 53.050 0.176 0.000 1.735 41 N CB 0.207 38.763 38.487 0.115 0.000 0.715 41 N HN 0.137 nan 8.380 nan 0.000 1.554 42 A N 0.672 123.604 122.820 0.187 0.000 2.507 42 A HA 0.466 4.786 4.320 0.000 0.000 0.270 42 A C -0.510 177.204 177.584 0.217 0.000 1.318 42 A CA 0.410 52.541 52.037 0.156 0.000 0.924 42 A CB -0.107 18.916 19.000 0.038 0.000 1.061 42 A HN 0.371 nan 8.150 nan 0.000 0.516 43 E N -1.277 119.096 120.200 0.288 0.000 2.416 43 E HA 0.792 5.142 4.350 0.000 0.000 0.273 43 E C -0.607 176.089 176.600 0.161 0.000 0.935 43 E CA -0.272 56.234 56.400 0.177 0.000 0.784 43 E CB 1.879 31.612 29.700 0.055 0.000 1.301 43 E HN 0.327 nan 8.360 nan 0.000 0.454 44 A N 0.930 123.725 122.820 -0.041 0.000 2.475 44 A HA 0.761 5.081 4.320 0.000 0.000 0.301 44 A C -1.753 175.660 177.584 -0.285 0.000 1.059 44 A CA -0.620 51.346 52.037 -0.117 0.000 0.710 44 A CB 0.760 19.582 19.000 -0.295 0.000 1.288 44 A HN 0.509 nan 8.150 nan 0.000 0.408 45 Y N 0.892 121.102 120.300 -0.150 0.000 2.409 45 Y HA 0.538 5.088 4.550 0.000 0.000 0.343 45 Y C -0.006 175.807 175.900 -0.144 0.000 0.973 45 Y CA -0.703 57.333 58.100 -0.107 0.000 1.064 45 Y CB 1.831 40.236 38.460 -0.090 0.000 1.207 45 Y HN 0.530 nan 8.280 nan 0.000 0.452 46 L N 4.955 126.200 121.223 0.037 0.000 2.292 46 L HA 0.379 4.720 4.340 0.000 0.000 0.284 46 L C -0.677 176.211 176.870 0.031 0.000 1.065 46 L CA -0.620 54.220 54.840 -0.001 0.000 0.806 46 L CB 0.720 42.771 42.059 -0.013 0.000 1.175 46 L HN 0.479 nan 8.230 nan 0.000 0.431 47 I N 3.169 123.715 120.570 -0.040 0.000 2.337 47 I HA 0.312 4.482 4.170 0.000 0.000 0.285 47 I C -0.530 175.456 176.117 -0.219 0.000 1.041 47 I CA -0.126 61.066 61.300 -0.179 0.000 1.199 47 I CB 0.197 37.951 38.000 -0.409 0.000 1.370 47 I HN 0.584 nan 8.210 nan 0.000 0.470 48 D N 2.486 122.862 120.400 -0.040 0.000 10.628 48 D HA -0.127 4.513 4.640 0.000 0.000 0.320 48 D C 0.214 176.580 176.300 0.110 0.000 3.082 48 D CA 0.732 54.756 54.000 0.040 0.000 2.740 48 D CB 0.353 41.149 40.800 -0.006 0.000 1.188 48 D HN 0.731 nan 8.370 nan 0.000 0.922 49 T N -0.531 114.058 114.554 0.059 0.000 2.927 49 T HA 0.803 5.153 4.350 0.000 0.000 0.281 49 T C -2.482 172.195 174.700 -0.037 0.000 0.998 49 T CA -1.560 60.541 62.100 0.001 0.000 1.019 49 T CB 2.073 70.954 68.868 0.020 0.000 1.061 49 T HN 0.012 nan 8.240 nan 0.000 0.518 50 P HA 0.297 nan 4.420 nan 0.000 0.277 50 P C 0.358 177.602 177.300 -0.094 0.000 1.276 50 P CA -0.620 62.427 63.100 -0.089 0.000 0.788 50 P CB 0.239 31.919 31.700 -0.034 0.000 1.114 51 F N -1.529 118.437 119.950 0.027 0.000 2.234 51 F HA -0.047 4.480 4.527 0.000 0.000 0.299 51 F C 1.647 177.453 175.800 0.009 0.000 1.087 51 F CA 1.217 59.231 58.000 0.023 0.000 1.340 51 F CB -0.759 38.256 39.000 0.024 0.000 1.031 51 F HN 0.228 nan 8.300 nan 0.000 0.500 52 T N -3.544 111.115 114.554 0.175 0.000 2.930 52 T HA 0.714 5.064 4.350 0.000 0.000 0.290 52 T C 0.986 175.673 174.700 -0.022 0.000 1.052 52 T CA -0.423 61.723 62.100 0.077 0.000 1.017 52 T CB 1.797 70.698 68.868 0.054 0.000 1.137 52 T HN -0.028 nan 8.240 nan 0.000 0.511 53 A N 0.942 123.734 122.820 -0.046 0.000 1.940 53 A HA -0.033 4.287 4.320 0.000 0.000 0.219 53 A C 2.280 179.606 177.584 -0.430 0.000 1.176 53 A CA 1.996 53.912 52.037 -0.200 0.000 0.631 53 A CB -0.979 17.969 19.000 -0.087 0.000 0.814 53 A HN 0.968 nan 8.150 nan 0.000 0.446 54 K N -0.526 119.729 120.400 -0.242 0.000 2.020 54 K HA -0.241 4.079 4.320 0.000 0.000 0.212 54 K C 1.402 177.861 176.600 -0.234 0.000 1.050 54 K CA 1.993 58.145 56.287 -0.225 0.000 0.929 54 K CB -0.278 32.162 32.500 -0.101 0.000 0.714 54 K HN 0.381 nan 8.250 nan 0.000 0.443 55 D N -0.298 120.015 120.400 -0.144 0.000 2.144 55 D HA -0.087 4.554 4.640 0.000 0.000 0.200 55 D C 1.825 178.010 176.300 -0.192 0.000 0.978 55 D CA 1.239 55.175 54.000 -0.107 0.000 0.833 55 D CB -0.329 40.469 40.800 -0.004 0.000 0.961 55 D HN 0.294 nan 8.370 nan 0.000 0.470 56 T N 0.784 115.183 114.554 -0.258 0.000 2.746 56 T HA -0.195 4.156 4.350 0.000 0.000 0.267 56 T C 1.801 176.210 174.700 -0.485 0.000 1.039 56 T CA 1.626 63.562 62.100 -0.273 0.000 1.142 56 T CB -0.144 68.632 68.868 -0.155 0.000 0.866 56 T HN 0.213 nan 8.240 nan 0.000 0.444 57 E N 1.831 121.441 120.200 -0.984 0.000 2.038 57 E HA -0.157 4.193 4.350 0.000 0.000 0.195 57 E C 2.061 178.493 176.600 -0.279 0.000 1.000 57 E CA 1.621 57.393 56.400 -1.047 0.000 0.803 57 E CB -0.275 28.810 29.700 -1.024 0.000 0.750 57 E HN 0.367 nan 8.360 nan 0.000 0.448 58 K N -0.318 119.959 120.400 -0.204 0.000 2.020 58 K HA -0.180 4.140 4.320 0.000 0.000 0.212 58 K C 2.190 178.821 176.600 0.051 0.000 1.050 58 K CA 1.511 57.773 56.287 -0.040 0.000 0.929 58 K CB -0.510 31.966 32.500 -0.040 0.000 0.714 58 K HN 0.178 nan 8.250 nan 0.000 0.443 59 L N 1.189 122.414 121.223 0.004 0.000 1.971 59 L HA -0.216 4.124 4.340 0.000 0.000 0.215 59 L C 2.117 179.164 176.870 0.294 0.000 1.072 59 L CA 1.624 56.523 54.840 0.099 0.000 0.758 59 L CB -0.665 41.360 42.059 -0.057 0.000 0.889 59 L HN -0.039 nan 8.230 nan 0.000 0.433 60 V N -0.598 119.440 119.914 0.208 0.000 2.282 60 V HA -0.364 3.756 4.120 0.000 0.000 0.249 60 V C 2.507 178.782 176.094 0.301 0.000 1.057 60 V CA 2.378 64.855 62.300 0.296 0.000 1.032 60 V CB -1.049 31.018 31.823 0.407 0.000 0.645 60 V HN 0.600 nan 8.190 nan 0.000 0.447 61 T N -1.740 112.950 114.554 0.227 0.000 2.684 61 T HA -0.276 4.074 4.350 0.000 0.000 0.267 61 T C 1.382 176.164 174.700 0.137 0.000 1.036 61 T CA 1.944 64.144 62.100 0.166 0.000 1.148 61 T CB -0.406 68.531 68.868 0.116 0.000 0.863 61 T HN 0.657 nan 8.240 nan 0.000 0.436 62 W N 1.028 122.313 121.300 -0.026 0.000 2.301 62 W HA -0.222 4.438 4.660 0.000 0.000 0.325 62 W C 1.738 178.083 176.519 -0.289 0.000 1.250 62 W CA 1.451 58.684 57.345 -0.188 0.000 1.261 62 W CB -0.722 28.562 29.460 -0.293 0.000 1.157 62 W HN 0.229 nan 8.180 nan 0.000 0.473 63 F N -0.727 119.383 119.950 0.267 0.000 2.146 63 F HA -0.215 4.312 4.527 0.000 0.000 0.298 63 F C 2.284 178.149 175.800 0.109 0.000 1.096 63 F CA 1.685 59.790 58.000 0.175 0.000 1.275 63 F CB -1.373 37.742 39.000 0.193 0.000 1.008 63 F HN -0.330 nan 8.300 nan 0.000 0.480 64 V N 0.184 120.238 119.914 0.234 0.000 2.287 64 V HA -0.294 3.827 4.120 0.000 0.000 0.248 64 V C 1.917 178.013 176.094 0.003 0.000 1.053 64 V CA 2.007 64.381 62.300 0.123 0.000 1.027 64 V CB -0.679 31.210 31.823 0.110 0.000 0.646 64 V HN 0.353 nan 8.190 nan 0.000 0.447 65 E N -0.229 119.932 120.200 -0.064 0.000 2.510 65 E HA -0.137 4.213 4.350 0.000 0.000 0.202 65 E C 1.527 177.995 176.600 -0.219 0.000 1.072 65 E CA 0.429 56.741 56.400 -0.148 0.000 0.883 65 E CB -0.099 29.485 29.700 -0.194 0.000 0.818 65 E HN 0.553 nan 8.360 nan 0.000 0.548 66 R N -0.636 119.738 120.500 -0.209 0.000 2.613 66 R HA 0.148 4.488 4.340 0.000 0.000 0.361 66 R C 0.654 176.798 176.300 -0.259 0.000 1.072 66 R CA 0.291 56.257 56.100 -0.224 0.000 1.089 66 R CB 1.056 31.191 30.300 -0.275 0.000 1.343 66 R HN 0.162 nan 8.270 nan 0.000 0.571 67 G N 0.604 109.273 108.800 -0.219 0.000 2.148 67 G HA2 -0.316 3.645 3.960 0.000 0.000 0.254 67 G HA3 -0.316 3.645 3.960 0.000 0.000 0.254 67 G C -0.468 174.209 174.900 -0.373 0.000 0.981 67 G CA 0.043 44.962 45.100 -0.301 0.000 0.670 67 G HN 0.315 nan 8.290 nan 0.000 0.528 68 Y N 0.419 120.750 120.300 0.051 0.000 2.369 68 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 68 Y C 0.724 176.662 175.900 0.063 0.000 0.961 68 Y CA -1.010 57.141 58.100 0.085 0.000 1.186 68 Y CB 1.230 39.797 38.460 0.178 0.000 1.139 68 Y HN 0.132 nan 8.280 nan 0.000 0.494 69 K N 4.039 124.527 120.400 0.146 0.000 2.412 69 K HA 0.185 4.505 4.320 0.000 0.000 0.281 69 K C -0.486 176.124 176.600 0.017 0.000 1.027 69 K CA -0.455 55.872 56.287 0.067 0.000 0.989 69 K CB 0.437 32.951 32.500 0.022 0.000 0.935 69 K HN 0.558 nan 8.250 nan 0.000 0.475 70 I N 5.238 125.807 120.570 -0.001 0.000 2.406 70 I HA -0.005 4.165 4.170 0.000 0.000 0.293 70 I C 0.988 176.999 176.117 -0.177 0.000 1.101 70 I CA 0.261 61.508 61.300 -0.088 0.000 1.334 70 I CB 0.686 38.681 38.000 -0.008 0.000 1.421 70 I HN 0.646 nan 8.210 nan 0.000 0.513 71 K N 4.306 124.456 120.400 -0.417 0.000 2.426 71 K HA 0.322 4.642 4.320 0.000 0.000 0.193 71 K C 0.464 176.892 176.600 -0.287 0.000 1.028 71 K CA 0.231 56.263 56.287 -0.425 0.000 1.047 71 K CB 0.421 32.508 32.500 -0.689 0.000 0.821 71 K HN 0.891 nan 8.250 nan 0.000 0.513 72 G N -1.229 107.412 108.800 -0.264 0.000 2.328 72 G HA2 0.289 4.249 3.960 0.000 0.000 0.299 72 G HA3 0.289 4.249 3.960 0.000 0.000 0.299 72 G C -1.566 173.432 174.900 0.163 0.000 1.435 72 G CA -0.402 44.763 45.100 0.107 0.000 0.865 72 G HN 0.159 nan 8.290 nan 0.000 0.601 73 S N -1.254 114.612 115.700 0.277 0.000 2.542 73 S HA 0.799 5.269 4.470 0.000 0.000 0.293 73 S C -1.060 173.731 174.600 0.317 0.000 1.089 73 S CA -0.802 57.531 58.200 0.222 0.000 0.961 73 S CB 2.187 65.481 63.200 0.157 0.000 1.062 73 S HN 1.716 nan 8.310 nan 0.000 0.483 74 I N 1.540 122.249 120.570 0.231 0.000 2.436 74 I HA 0.587 4.757 4.170 0.000 0.000 0.289 74 I C -0.808 175.440 176.117 0.219 0.000 1.010 74 I CA -0.165 61.298 61.300 0.270 0.000 1.098 74 I CB 1.888 40.000 38.000 0.186 0.000 1.266 74 I HN 0.720 nan 8.210 nan 0.000 0.434 75 S N 4.583 120.427 115.700 0.240 0.000 2.457 75 S HA 0.201 4.671 4.470 0.000 0.000 0.289 75 S C 1.167 175.923 174.600 0.260 0.000 1.163 75 S CA -0.029 58.292 58.200 0.201 0.000 1.078 75 S CB 1.319 64.605 63.200 0.143 0.000 0.987 75 S HN 0.803 nan 8.310 nan 0.000 0.482 76 S N 2.096 117.992 115.700 0.327 0.000 2.423 76 S HA -0.091 4.379 4.470 0.000 0.000 0.231 76 S C 0.622 175.466 174.600 0.407 0.000 1.014 76 S CA 0.802 59.233 58.200 0.385 0.000 0.965 76 S CB -0.432 63.057 63.200 0.482 0.000 0.785 76 S HN 0.929 nan 8.310 nan 0.000 0.495 77 H N -1.578 117.585 119.070 0.156 0.000 2.967 77 H HA 0.254 4.810 4.556 0.000 0.000 0.318 77 H C 0.247 175.642 175.328 0.111 0.000 1.375 77 H CA -0.660 55.462 56.048 0.124 0.000 1.132 77 H CB -0.252 29.566 29.762 0.094 0.000 1.848 77 H HN 0.113 nan 8.280 nan 0.000 0.524 78 F N 0.362 120.221 119.950 -0.152 0.000 2.451 78 F HA 0.175 4.702 4.527 0.000 0.000 0.299 78 F C 0.456 176.151 175.800 -0.175 0.000 1.101 78 F CA 0.127 58.027 58.000 -0.167 0.000 1.436 78 F CB -1.056 37.878 39.000 -0.110 0.000 1.074 78 F HN 0.478 nan 8.300 nan 0.000 0.553 79 H N 0.340 118.770 119.070 -1.066 0.000 2.871 79 H HA 0.050 4.606 4.556 0.000 0.000 0.355 79 H C 1.501 176.575 175.328 -0.424 0.000 1.092 79 H CA 0.018 55.575 56.048 -0.818 0.000 1.420 79 H CB 0.902 30.298 29.762 -0.609 0.000 1.400 79 H HN 0.116 nan 8.280 nan 0.000 0.604 80 S N 2.307 117.970 115.700 -0.062 0.000 2.407 80 S HA -0.278 4.192 4.470 0.000 0.000 0.235 80 S C 2.259 176.819 174.600 -0.067 0.000 1.036 80 S CA 1.165 59.380 58.200 0.025 0.000 1.013 80 S CB -0.231 63.064 63.200 0.159 0.000 0.820 80 S HN 0.779 nan 8.310 nan 0.000 0.476 81 A N 0.255 123.003 122.820 -0.119 0.000 2.125 81 A HA -0.012 4.309 4.320 0.000 0.000 0.219 81 A C 2.113 179.479 177.584 -0.362 0.000 1.156 81 A CA 1.647 53.363 52.037 -0.535 0.000 0.671 81 A CB -0.233 18.749 19.000 -0.030 0.000 0.794 81 A HN 0.438 nan 8.150 nan 0.000 0.459 82 S N -2.388 113.198 115.700 -0.189 0.000 2.593 82 S HA 0.031 4.502 4.470 0.000 0.000 0.235 82 S C 1.542 176.127 174.600 -0.025 0.000 1.059 82 S CA 0.674 58.845 58.200 -0.048 0.000 0.953 82 S CB 0.454 63.697 63.200 0.072 0.000 0.897 82 S HN 0.822 nan 8.310 nan 0.000 0.507 83 T N -1.310 113.213 114.554 -0.052 0.000 3.003 83 T HA 0.255 4.606 4.350 0.000 0.000 0.261 83 T C 1.935 176.654 174.700 0.031 0.000 1.003 83 T CA 0.617 62.723 62.100 0.009 0.000 0.917 83 T CB 0.093 68.973 68.868 0.020 0.000 1.084 83 T HN 0.202 nan 8.240 nan 0.000 0.522 84 G N 1.930 110.736 108.800 0.010 0.000 2.545 84 G HA2 -0.097 3.863 3.960 0.000 0.000 0.222 84 G HA3 -0.097 3.863 3.960 0.000 0.000 0.222 84 G C 1.417 176.363 174.900 0.076 0.000 1.126 84 G CA 0.801 45.935 45.100 0.056 0.000 0.754 84 G HN 0.688 nan 8.290 nan 0.000 0.583 85 G N -0.231 108.611 108.800 0.070 0.000 3.088 85 G HA2 0.240 4.200 3.960 0.000 0.000 0.217 85 G HA3 0.240 4.200 3.960 0.000 0.000 0.217 85 G C 1.545 176.551 174.900 0.176 0.000 1.159 85 G CA 0.065 45.241 45.100 0.126 0.000 0.760 85 G HN 0.422 nan 8.290 nan 0.000 0.550 86 I N 0.675 121.318 120.570 0.122 0.000 2.151 86 I HA -0.252 3.919 4.170 0.000 0.000 0.243 86 I C 2.677 178.857 176.117 0.105 0.000 1.080 86 I CA 1.368 62.731 61.300 0.105 0.000 1.339 86 I CB -0.089 37.954 38.000 0.073 0.000 1.039 86 I HN 0.256 nan 8.210 nan 0.000 0.409 87 E N -0.281 119.989 120.200 0.116 0.000 2.070 87 E HA -0.306 4.044 4.350 0.000 0.000 0.197 87 E C 1.930 178.616 176.600 0.144 0.000 1.004 87 E CA 2.045 58.510 56.400 0.108 0.000 0.805 87 E CB -0.292 29.478 29.700 0.118 0.000 0.744 87 E HN 0.600 nan 8.360 nan 0.000 0.451 88 W N 1.405 122.716 121.300 0.017 0.000 2.409 88 W HA -0.088 4.572 4.660 0.000 0.000 0.299 88 W C 1.844 178.370 176.519 0.013 0.000 1.203 88 W CA 1.011 58.366 57.345 0.016 0.000 1.298 88 W CB -0.226 29.246 29.460 0.020 0.000 1.127 88 W HN -0.053 nan 8.180 nan 0.000 0.528 89 L N 0.581 121.888 121.223 0.139 0.000 2.017 89 L HA -0.276 4.064 4.340 0.000 0.000 0.208 89 L C 2.287 179.060 176.870 -0.162 0.000 1.073 89 L CA 1.995 56.795 54.840 -0.065 0.000 0.745 89 L CB -1.265 40.852 42.059 0.097 0.000 0.894 89 L HN 0.094 nan 8.230 nan 0.000 0.432 90 N N -0.288 118.367 118.700 -0.076 0.000 2.094 90 N HA -0.225 4.515 4.740 0.000 0.000 0.191 90 N C 1.932 177.359 175.510 -0.138 0.000 1.023 90 N CA 1.682 54.681 53.050 -0.085 0.000 0.857 90 N CB -0.116 38.346 38.487 -0.043 0.000 1.013 90 N HN 0.378 nan 8.380 nan 0.000 0.426 91 S N 0.700 116.291 115.700 -0.182 0.000 2.474 91 S HA 0.016 4.486 4.470 0.000 0.000 0.235 91 S C 1.470 175.893 174.600 -0.296 0.000 0.997 91 S CA 0.460 58.537 58.200 -0.205 0.000 0.949 91 S CB 0.052 63.147 63.200 -0.175 0.000 0.766 91 S HN 0.247 nan 8.310 nan 0.000 0.517 92 R N 0.722 120.965 120.500 -0.428 0.000 2.334 92 R HA 0.292 4.633 4.340 0.000 0.000 0.216 92 R C 0.116 176.271 176.300 -0.241 0.000 0.905 92 R CA 0.496 56.347 56.100 -0.415 0.000 1.064 92 R CB -0.165 29.733 30.300 -0.670 0.000 1.046 92 R HN 0.428 nan 8.270 nan 0.000 0.508 93 S N 0.795 116.385 115.700 -0.184 0.000 3.635 93 S HA -0.141 4.329 4.470 0.000 0.000 0.328 93 S C 0.135 174.675 174.600 -0.100 0.000 1.135 93 S CA 0.547 58.676 58.200 -0.118 0.000 0.942 93 S CB -1.485 61.660 63.200 -0.093 0.000 0.930 93 S HN 0.350 nan 8.310 nan 0.000 0.512 94 I N 1.789 122.289 120.570 -0.116 0.000 2.315 94 I HA 0.288 4.458 4.170 0.000 0.000 0.291 94 I C -2.185 173.918 176.117 -0.023 0.000 1.006 94 I CA -2.494 58.767 61.300 -0.064 0.000 1.265 94 I CB 1.118 39.077 38.000 -0.068 0.000 1.387 94 I HN -0.131 nan 8.210 nan 0.000 0.475 95 P HA -0.007 nan 4.420 nan 0.000 0.261 95 P C -0.573 176.771 177.300 0.072 0.000 1.183 95 P CA 0.160 63.267 63.100 0.011 0.000 0.761 95 P CB 0.262 32.043 31.700 0.135 0.000 0.785 96 T N 1.093 115.612 114.554 -0.057 0.000 2.856 96 T HA 0.648 4.998 4.350 0.000 0.000 0.283 96 T C -0.939 173.718 174.700 -0.071 0.000 1.008 96 T CA -0.640 61.498 62.100 0.063 0.000 0.997 96 T CB 0.796 69.687 68.868 0.039 0.000 0.992 96 T HN 0.101 nan 8.240 nan 0.000 0.454 97 Y N 0.251 120.641 120.300 0.151 0.000 2.536 97 Y HA 0.794 5.345 4.550 0.000 0.000 0.347 97 Y C 0.162 176.181 175.900 0.199 0.000 1.000 97 Y CA -1.042 57.183 58.100 0.208 0.000 1.051 97 Y CB 2.410 41.067 38.460 0.328 0.000 1.259 97 Y HN 1.215 nan 8.280 nan 0.000 0.468 98 A N 0.655 123.612 122.820 0.229 0.000 2.605 98 A HA 0.634 4.954 4.320 0.000 0.000 0.294 98 A C -0.573 176.643 177.584 -0.613 0.000 1.062 98 A CA -0.561 51.473 52.037 -0.005 0.000 0.682 98 A CB 0.800 19.784 19.000 -0.028 0.000 1.278 98 A HN 0.866 nan 8.150 nan 0.000 0.410 99 S N 0.209 115.309 115.700 -1.000 0.000 2.587 99 S HA 0.175 4.645 4.470 0.000 0.000 0.260 99 S C 0.826 175.001 174.600 -0.708 0.000 1.353 99 S CA 0.739 58.069 58.200 -1.451 0.000 0.995 99 S CB 0.630 63.290 63.200 -0.899 0.000 0.912 99 S HN 0.767 nan 8.310 nan 0.000 0.568 100 E N 0.063 119.906 120.200 -0.596 0.000 2.077 100 E HA -0.114 4.237 4.350 0.000 0.000 0.193 100 E C 1.842 178.263 176.600 -0.297 0.000 0.989 100 E CA 1.259 57.443 56.400 -0.359 0.000 0.800 100 E CB -0.281 29.253 29.700 -0.276 0.000 0.746 100 E HN 0.667 nan 8.360 nan 0.000 0.452 101 L N 0.179 121.204 121.223 -0.331 0.000 2.046 101 L HA -0.170 4.171 4.340 0.000 0.000 0.208 101 L C 2.590 179.310 176.870 -0.248 0.000 1.077 101 L CA 1.281 55.953 54.840 -0.279 0.000 0.747 101 L CB -0.713 41.154 42.059 -0.320 0.000 0.896 101 L HN 0.177 nan 8.230 nan 0.000 0.432 102 T N -0.579 113.832 114.554 -0.239 0.000 2.708 102 T HA -0.183 4.167 4.350 0.000 0.000 0.266 102 T C 1.694 176.319 174.700 -0.125 0.000 1.037 102 T CA 1.642 63.662 62.100 -0.133 0.000 1.146 102 T CB -0.361 68.468 68.868 -0.064 0.000 0.865 102 T HN 0.382 nan 8.240 nan 0.000 0.435 103 N N 0.287 118.892 118.700 -0.158 0.000 2.149 103 N HA -0.136 4.604 4.740 0.000 0.000 0.188 103 N C 2.065 177.498 175.510 -0.128 0.000 1.019 103 N CA 0.718 53.694 53.050 -0.123 0.000 0.857 103 N CB 0.002 38.403 38.487 -0.142 0.000 0.997 103 N HN 0.302 nan 8.380 nan 0.000 0.426 104 E N 1.629 121.731 120.200 -0.163 0.000 2.072 104 E HA -0.147 4.203 4.350 0.000 0.000 0.191 104 E C 2.067 178.552 176.600 -0.192 0.000 0.985 104 E CA 0.846 57.150 56.400 -0.159 0.000 0.801 104 E CB -0.134 29.466 29.700 -0.166 0.000 0.750 104 E HN 0.366 nan 8.360 nan 0.000 0.452 105 L N 0.428 121.480 121.223 -0.286 0.000 2.046 105 L HA -0.194 4.146 4.340 0.000 0.000 0.208 105 L C 2.815 179.529 176.870 -0.260 0.000 1.077 105 L CA 0.848 55.404 54.840 -0.473 0.000 0.747 105 L CB -0.425 41.011 42.059 -1.037 0.000 0.896 105 L HN 0.147 nan 8.230 nan 0.000 0.432 106 L N -0.173 120.994 121.223 -0.093 0.000 2.012 106 L HA -0.275 4.066 4.340 0.000 0.000 0.210 106 L C 2.751 179.621 176.870 0.000 0.000 1.073 106 L CA 1.524 56.389 54.840 0.042 0.000 0.748 106 L CB -0.499 41.586 42.059 0.043 0.000 0.891 106 L HN 0.268 nan 8.230 nan 0.000 0.431 107 K N 0.643 121.018 120.400 -0.043 0.000 2.032 107 K HA -0.280 4.041 4.320 0.000 0.000 0.209 107 K C 2.225 178.805 176.600 -0.034 0.000 1.048 107 K CA 1.840 58.104 56.287 -0.038 0.000 0.927 107 K CB -0.029 32.438 32.500 -0.055 0.000 0.712 107 K HN 0.053 nan 8.250 nan 0.000 0.441 108 K N 0.344 120.708 120.400 -0.060 0.000 2.147 108 K HA -0.160 4.160 4.320 0.000 0.000 0.205 108 K C 1.337 177.926 176.600 -0.020 0.000 1.049 108 K CA 1.801 58.054 56.287 -0.055 0.000 0.936 108 K CB -0.017 32.423 32.500 -0.100 0.000 0.722 108 K HN 0.097 nan 8.250 nan 0.000 0.446 109 D N -0.662 119.742 120.400 0.006 0.000 2.328 109 D HA 0.056 4.697 4.640 0.000 0.000 0.226 109 D C 0.324 176.659 176.300 0.058 0.000 1.066 109 D CA 0.737 54.777 54.000 0.066 0.000 0.861 109 D CB 0.150 41.049 40.800 0.164 0.000 0.912 109 D HN 0.400 nan 8.370 nan 0.000 0.521 110 G N 1.349 110.168 108.800 0.032 0.000 2.249 110 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 110 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 110 G C 0.207 175.131 174.900 0.040 0.000 1.036 110 G CA 0.257 45.374 45.100 0.029 0.000 0.824 110 G HN 0.201 nan 8.290 nan 0.000 0.504 111 K N -0.430 120.000 120.400 0.049 0.000 2.123 111 K HA 0.621 4.941 4.320 0.000 0.000 0.248 111 K C 0.564 177.187 176.600 0.039 0.000 0.969 111 K CA -0.943 55.379 56.287 0.058 0.000 0.882 111 K CB 2.000 34.554 32.500 0.090 0.000 1.080 111 K HN 0.048 nan 8.250 nan 0.000 0.441 112 V N 2.939 122.877 119.914 0.040 0.000 2.572 112 V HA 0.001 4.121 4.120 0.000 0.000 0.291 112 V C 0.621 176.727 176.094 0.020 0.000 1.039 112 V CA -0.066 62.249 62.300 0.026 0.000 1.055 112 V CB 0.594 32.436 31.823 0.031 0.000 0.969 112 V HN 0.586 nan 8.190 nan 0.000 0.482 113 Q N 2.435 122.235 119.800 -0.000 0.000 2.256 113 Q HA 0.646 4.986 4.340 0.000 0.000 0.232 113 Q C 0.263 176.251 176.000 -0.020 0.000 0.965 113 Q CA -0.446 55.348 55.803 -0.014 0.000 0.908 113 Q CB 1.053 29.768 28.738 -0.038 0.000 1.209 113 Q HN 0.911 nan 8.270 nan 0.000 0.489 114 A N 0.343 123.146 122.820 -0.029 0.000 2.406 114 A HA 0.122 4.442 4.320 0.000 0.000 0.243 114 A C 1.104 178.639 177.584 -0.082 0.000 1.082 114 A CA 0.263 52.277 52.037 -0.037 0.000 0.786 114 A CB 0.117 19.107 19.000 -0.018 0.000 1.029 114 A HN 0.914 nan 8.150 nan 0.000 0.495 115 T N -0.771 113.711 114.554 -0.120 0.000 2.937 115 T HA 0.017 4.367 4.350 0.000 0.000 0.260 115 T C 0.544 175.135 174.700 -0.182 0.000 1.051 115 T CA 0.884 62.900 62.100 -0.139 0.000 1.141 115 T CB -0.293 68.496 68.868 -0.132 0.000 0.879 115 T HN 0.563 nan 8.240 nan 0.000 0.459 116 N N 1.453 119.975 118.700 -0.297 0.000 2.372 116 N HA 0.524 5.264 4.740 0.000 0.000 0.291 116 N C -1.232 174.195 175.510 -0.139 0.000 1.024 116 N CA -0.264 52.608 53.050 -0.298 0.000 0.873 116 N CB 2.136 40.170 38.487 -0.756 0.000 1.206 116 N HN 0.263 nan 8.380 nan 0.000 0.486 117 S N 1.136 116.786 115.700 -0.083 0.000 2.715 117 S HA 0.898 5.368 4.470 0.000 0.000 0.307 117 S C -1.383 173.134 174.600 -0.138 0.000 1.119 117 S CA -0.566 57.525 58.200 -0.181 0.000 0.937 117 S CB 0.722 63.788 63.200 -0.223 0.000 1.150 117 S HN 0.469 nan 8.310 nan 0.000 0.521 118 F N -0.717 119.078 119.950 -0.258 0.000 2.807 118 F HA 0.783 5.310 4.527 0.000 0.000 0.316 118 F C -0.680 174.959 175.800 -0.269 0.000 1.162 118 F CA -0.708 57.064 58.000 -0.380 0.000 0.910 118 F CB 0.801 39.193 39.000 -1.014 0.000 1.314 118 F HN 0.669 nan 8.300 nan 0.000 0.454 119 S N -0.141 115.570 115.700 0.018 0.000 2.688 119 S HA 0.966 5.436 4.470 0.000 0.000 0.275 119 S C -0.440 174.220 174.600 0.100 0.000 1.175 119 S CA -0.400 57.786 58.200 -0.023 0.000 0.818 119 S CB 1.070 64.221 63.200 -0.082 0.000 1.157 119 S HN 2.890 nan 8.310 nan 0.000 0.482 120 G N -0.595 108.234 108.800 0.049 0.000 2.603 120 G HA2 0.028 3.988 3.960 0.000 0.000 0.686 120 G HA3 0.028 3.988 3.960 0.000 0.000 0.686 120 G C 0.202 175.160 174.900 0.097 0.000 1.286 120 G CA -0.307 44.844 45.100 0.084 0.000 0.871 120 G HN 1.509 nan 8.290 nan 0.000 0.568 121 V N 0.623 120.581 119.914 0.073 0.000 2.307 121 V HA 0.006 4.126 4.120 0.000 0.000 0.245 121 V C 1.360 177.466 176.094 0.020 0.000 1.045 121 V CA 2.094 64.395 62.300 0.002 0.000 1.024 121 V CB -0.559 31.263 31.823 -0.002 0.000 0.651 121 V HN 0.681 nan 8.190 nan 0.000 0.449 122 N N -0.954 117.803 118.700 0.096 0.000 2.319 122 N HA 0.469 5.209 4.740 0.000 0.000 0.305 122 N C -1.485 174.065 175.510 0.066 0.000 1.103 122 N CA -0.330 52.764 53.050 0.072 0.000 0.815 122 N CB 2.550 41.055 38.487 0.030 0.000 1.288 122 N HN 0.356 nan 8.380 nan 0.000 0.493 123 Y N 0.172 120.318 120.300 -0.258 0.000 2.362 123 Y HA 0.297 4.848 4.550 0.000 0.000 0.326 123 Y C -1.676 173.969 175.900 -0.426 0.000 1.083 123 Y CA -0.981 56.932 58.100 -0.311 0.000 1.073 123 Y CB 0.966 39.137 38.460 -0.482 0.000 1.211 123 Y HN 0.527 nan 8.280 nan 0.000 0.433 124 W N 8.206 129.028 121.300 -0.796 0.000 2.388 124 W HA 0.269 4.929 4.660 0.001 0.000 0.308 124 W C 0.677 176.600 176.519 -0.992 0.000 1.263 124 W CA -0.542 56.403 57.345 -0.666 0.000 1.286 124 W CB 1.186 30.411 29.460 -0.391 0.000 1.294 124 W HN 0.651 nan 8.180 nan 0.000 0.493 125 L N 4.550 125.494 121.223 -0.465 0.000 2.131 125 L HA 0.157 4.498 4.340 0.000 0.000 0.206 125 L C 0.335 177.006 176.870 -0.330 0.000 1.087 125 L CA 1.586 56.168 54.840 -0.429 0.000 0.767 125 L CB 0.049 41.890 42.059 -0.364 0.000 0.917 125 L HN 0.114 nan 8.230 nan 0.000 0.441 126 V N 0.799 120.588 119.914 -0.208 0.000 2.509 126 V HA 0.229 4.349 4.120 0.000 0.000 0.289 126 V C -0.412 175.646 176.094 -0.061 0.000 1.026 126 V CA -1.194 60.989 62.300 -0.194 0.000 0.872 126 V CB 1.354 32.952 31.823 -0.374 0.000 1.017 126 V HN 0.161 nan 8.190 nan 0.000 0.436 127 K N 4.986 125.285 120.400 -0.169 0.000 2.511 127 K HA -0.022 4.298 4.320 0.000 0.000 0.277 127 K C 1.115 177.405 176.600 -0.515 0.000 1.025 127 K CA 1.258 57.263 56.287 -0.470 0.000 1.112 127 K CB -0.164 32.090 32.500 -0.410 0.000 0.859 127 K HN 0.717 nan 8.250 nan 0.000 0.485 128 N N 2.532 120.651 118.700 -0.969 0.000 2.900 128 N HA -0.228 4.513 4.740 0.000 0.000 0.240 128 N C -0.192 175.224 175.510 -0.157 0.000 0.953 128 N CA 1.885 54.605 53.050 -0.550 0.000 0.950 128 N CB -0.650 37.609 38.487 -0.380 0.000 1.102 128 N HN 0.734 nan 8.380 nan 0.000 0.593 129 K N -0.415 119.968 120.400 -0.028 0.000 2.556 129 K HA 0.384 4.705 4.320 0.000 0.000 0.201 129 K C 0.128 176.715 176.600 -0.021 0.000 1.423 129 K CA 0.403 56.665 56.287 -0.041 0.000 1.010 129 K CB 1.436 33.864 32.500 -0.119 0.000 1.409 129 K HN 0.024 nan 8.250 nan 0.000 0.538 130 I N 1.884 122.491 120.570 0.062 0.000 2.529 130 I HA 0.192 4.362 4.170 0.000 0.000 0.284 130 I C -1.267 174.834 176.117 -0.027 0.000 1.088 130 I CA -0.501 60.767 61.300 -0.054 0.000 1.062 130 I CB 2.246 40.109 38.000 -0.230 0.000 1.218 130 I HN 0.029 nan 8.210 nan 0.000 0.442 131 E N 5.691 125.795 120.200 -0.160 0.000 2.195 131 E HA 0.655 5.005 4.350 0.000 0.000 0.271 131 E C -1.518 174.959 176.600 -0.204 0.000 0.923 131 E CA -0.702 55.406 56.400 -0.487 0.000 0.790 131 E CB 2.429 31.556 29.700 -0.956 0.000 1.155 131 E HN 0.312 nan 8.360 nan 0.000 0.402 132 V N 4.632 124.417 119.914 -0.215 0.000 2.435 132 V HA 0.426 4.546 4.120 0.000 0.000 0.290 132 V C -0.677 175.488 176.094 0.117 0.000 1.030 132 V CA -0.668 61.622 62.300 -0.017 0.000 0.881 132 V CB 0.970 32.740 31.823 -0.088 0.000 0.983 132 V HN 0.563 nan 8.190 nan 0.000 0.445 133 F N 5.183 125.171 119.950 0.062 0.000 2.529 133 F HA 0.605 5.133 4.527 0.000 0.000 0.320 133 F C -1.183 174.714 175.800 0.163 0.000 1.118 133 F CA -1.122 56.940 58.000 0.105 0.000 0.915 133 F CB 1.652 40.764 39.000 0.187 0.000 1.161 133 F HN 0.520 nan 8.300 nan 0.000 0.445 134 Y N 9.138 128.919 120.300 -0.865 0.000 2.402 134 Y HA 0.472 5.022 4.550 0.000 0.000 0.332 134 Y C -2.058 173.229 175.900 -1.021 0.000 0.960 134 Y CA -3.159 54.551 58.100 -0.649 0.000 1.228 134 Y CB 1.163 39.425 38.460 -0.331 0.000 1.120 134 Y HN 0.440 nan 8.280 nan 0.000 0.491 135 P HA 0.217 nan 4.420 nan 0.000 0.236 135 P C 0.197 177.033 177.300 -0.774 0.000 1.177 135 P CA 1.271 63.934 63.100 -0.729 0.000 0.773 135 P CB 0.606 32.019 31.700 -0.479 0.000 0.878 136 G N 0.106 108.071 108.800 -1.391 0.000 2.479 136 G HA2 -0.057 3.904 3.960 0.000 0.000 0.686 136 G HA3 -0.057 3.904 3.960 0.000 0.000 0.686 136 G C -3.355 171.260 174.900 -0.474 0.000 1.295 136 G CA -1.065 43.386 45.100 -1.081 0.000 0.922 136 G HN -0.138 nan 8.290 nan 0.000 0.582 137 P HA 0.408 nan 4.420 nan 0.000 0.266 137 P C 0.885 178.111 177.300 -0.124 0.000 1.193 137 P CA 1.357 64.434 63.100 -0.038 0.000 0.770 137 P CB 1.089 32.777 31.700 -0.020 0.000 0.836 138 G N 0.816 109.391 108.800 -0.375 0.000 3.507 138 G HA2 -0.036 3.924 3.960 0.000 0.000 0.162 138 G HA3 -0.036 3.924 3.960 0.000 0.000 0.162 138 G C 0.794 174.752 174.900 -1.570 0.000 1.230 138 G CA 0.192 44.498 45.100 -1.323 0.000 1.412 138 G HN 0.502 nan 8.290 nan 0.000 0.723 139 H N 1.325 119.400 119.070 -1.659 0.000 2.387 139 H HA 0.112 4.669 4.556 0.000 0.000 0.299 139 H C 1.228 176.357 175.328 -0.333 0.000 1.099 139 H CA 2.642 58.181 56.048 -0.848 0.000 1.315 139 H CB -0.168 29.369 29.762 -0.374 0.000 1.380 139 H HN 0.606 nan 8.280 nan 0.000 0.513 140 T N -5.433 108.891 114.554 -0.383 0.000 2.812 140 T HA 0.317 4.668 4.350 0.000 0.000 0.294 140 T C -2.167 172.487 174.700 -0.077 0.000 1.159 140 T CA -1.650 60.328 62.100 -0.202 0.000 1.008 140 T CB 2.018 70.836 68.868 -0.084 0.000 1.289 140 T HN -0.206 nan 8.240 nan 0.000 0.514 141 P HA -0.028 nan 4.420 nan 0.000 0.217 141 P C 0.971 178.322 177.300 0.085 0.000 1.150 141 P CA 1.094 64.195 63.100 0.001 0.000 0.832 141 P CB -0.010 31.656 31.700 -0.056 0.000 0.787 142 D N -1.195 119.236 120.400 0.053 0.000 2.348 142 D HA -0.068 4.573 4.640 0.000 0.000 0.211 142 D C 0.181 176.565 176.300 0.139 0.000 0.998 142 D CA -0.119 53.891 54.000 0.017 0.000 0.873 142 D CB -1.595 39.192 40.800 -0.022 0.000 0.925 142 D HN 0.328 nan 8.370 nan 0.000 0.524 143 N N 1.041 119.873 118.700 0.219 0.000 2.356 143 N HA 0.085 4.825 4.740 0.000 0.000 0.252 143 N C 0.269 175.944 175.510 0.275 0.000 1.241 143 N CA -0.199 52.993 53.050 0.236 0.000 0.861 143 N CB 1.154 39.762 38.487 0.203 0.000 1.075 143 N HN 0.083 nan 8.380 nan 0.000 0.461 144 V N -1.034 119.015 119.914 0.225 0.000 3.102 144 V HA 0.781 4.901 4.120 0.000 0.000 0.312 144 V C 0.112 176.310 176.094 0.173 0.000 1.135 144 V CA -0.995 61.434 62.300 0.214 0.000 1.022 144 V CB 1.369 33.345 31.823 0.255 0.000 1.056 144 V HN 0.635 nan 8.190 nan 0.000 0.436 145 V N -0.371 119.643 119.914 0.168 0.000 3.113 145 V HA 0.943 5.063 4.120 0.000 0.000 0.316 145 V C -0.519 175.687 176.094 0.187 0.000 1.125 145 V CA -0.839 61.547 62.300 0.144 0.000 1.026 145 V CB 1.788 33.643 31.823 0.053 0.000 1.080 145 V HN 0.935 nan 8.190 nan 0.000 0.444 146 V N 1.959 121.986 119.914 0.189 0.000 2.483 146 V HA 0.413 4.533 4.120 0.000 0.000 0.297 146 V C -0.888 175.268 176.094 0.103 0.000 1.027 146 V CA -0.312 62.077 62.300 0.149 0.000 0.855 146 V CB 1.723 33.649 31.823 0.172 0.000 0.995 146 V HN 1.042 nan 8.190 nan 0.000 0.424 147 W N 6.936 128.105 121.300 -0.218 0.000 2.429 147 W HA 0.628 5.288 4.660 0.000 0.000 0.314 147 W C -1.672 174.768 176.519 -0.133 0.000 1.062 147 W CA -0.947 56.219 57.345 -0.298 0.000 1.211 147 W CB 1.639 30.843 29.460 -0.427 0.000 1.305 147 W HN 0.451 nan 8.180 nan 0.000 0.476 148 L N 9.784 130.557 121.223 -0.749 0.000 2.371 148 L HA 0.229 4.569 4.340 0.000 0.000 0.262 148 L C -1.129 175.078 176.870 -1.105 0.000 1.054 148 L CA -1.795 52.656 54.840 -0.649 0.000 0.924 148 L CB 1.045 42.864 42.059 -0.400 0.000 1.295 148 L HN 0.265 nan 8.230 nan 0.000 0.441 149 P HA -0.222 nan 4.420 nan 0.000 0.216 149 P C 1.033 178.117 177.300 -0.359 0.000 1.153 149 P CA 1.454 64.159 63.100 -0.658 0.000 0.858 149 P CB 0.473 32.179 31.700 0.010 0.000 0.789 150 E N -0.688 119.358 120.200 -0.256 0.000 2.130 150 E HA -0.182 4.168 4.350 0.000 0.000 0.196 150 E C 1.924 178.423 176.600 -0.169 0.000 0.998 150 E CA 0.980 57.282 56.400 -0.163 0.000 0.806 150 E CB -0.114 29.510 29.700 -0.128 0.000 0.738 150 E HN 0.169 nan 8.360 nan 0.000 0.459 151 R N -0.029 120.320 120.500 -0.252 0.000 2.365 151 R HA 0.161 4.501 4.340 0.000 0.000 0.223 151 R C 0.215 176.376 176.300 -0.232 0.000 0.899 151 R CA -0.014 55.964 56.100 -0.203 0.000 1.059 151 R CB 0.253 30.442 30.300 -0.185 0.000 1.086 151 R HN 0.048 nan 8.270 nan 0.000 0.522 152 K N 0.870 121.012 120.400 -0.429 0.000 3.125 152 K HA -0.155 4.165 4.320 0.000 0.000 0.268 152 K C -0.701 175.735 176.600 -0.274 0.000 1.078 152 K CA 0.518 56.556 56.287 -0.416 0.000 0.775 152 K CB -1.479 31.050 32.500 0.049 0.000 1.253 152 K HN 0.187 nan 8.250 nan 0.000 0.486 153 I N 1.181 121.471 120.570 -0.468 0.000 2.404 153 I HA 0.314 4.484 4.170 0.000 0.000 0.293 153 I C -0.292 175.796 176.117 -0.048 0.000 0.992 153 I CA -1.126 60.082 61.300 -0.154 0.000 1.149 153 I CB 1.425 39.340 38.000 -0.142 0.000 1.315 153 I HN 0.023 nan 8.210 nan 0.000 0.446 154 L N 7.264 128.568 121.223 0.135 0.000 2.319 154 L HA 0.474 4.814 4.340 0.000 0.000 0.281 154 L C -1.037 175.875 176.870 0.071 0.000 1.005 154 L CA -0.281 54.637 54.840 0.131 0.000 0.828 154 L CB 1.102 43.184 42.059 0.039 0.000 1.227 154 L HN 0.395 nan 8.230 nan 0.000 0.415 155 F N 4.590 124.516 119.950 -0.041 0.000 2.444 155 F HA 0.495 5.022 4.527 0.000 0.000 0.360 155 F C 1.121 176.913 175.800 -0.013 0.000 1.106 155 F CA -0.001 57.976 58.000 -0.038 0.000 1.170 155 F CB 1.332 40.308 39.000 -0.040 0.000 1.113 155 F HN 0.603 nan 8.300 nan 0.000 0.521 156 G N 3.811 112.192 108.800 -0.697 0.000 2.744 156 G HA2 0.357 4.317 3.960 0.000 0.000 0.211 156 G HA3 0.357 4.317 3.960 0.000 0.000 0.211 156 G C 0.815 175.340 174.900 -0.625 0.000 1.146 156 G CA 0.300 45.116 45.100 -0.473 0.000 0.787 156 G HN 1.285 nan 8.290 nan 0.000 0.534 160 I N 4.928 125.584 120.570 0.144 0.000 2.347 160 I HA 0.252 4.423 4.170 0.000 0.000 0.294 160 I C -0.478 175.583 176.117 -0.094 0.000 1.090 160 I CA 0.209 61.531 61.300 0.037 0.000 1.314 160 I CB 0.403 38.381 38.000 -0.038 0.000 1.423 160 I HN 0.096 nan 8.210 nan 0.000 0.503 161 K N 9.093 129.403 120.400 -0.150 0.000 2.753 161 K HA 0.299 4.619 4.320 0.000 0.000 0.185 161 K C -1.966 174.463 176.600 -0.285 0.000 1.071 161 K CA -1.310 54.856 56.287 -0.202 0.000 0.999 161 K CB 1.868 34.264 32.500 -0.175 0.000 1.244 161 K HN 0.263 nan 8.250 nan 0.000 0.594 162 P HA -0.068 nan 4.420 nan 0.000 0.233 162 P C 0.344 177.519 177.300 -0.209 0.000 1.167 162 P CA 0.920 63.786 63.100 -0.390 0.000 0.770 162 P CB 0.146 31.497 31.700 -0.582 0.000 0.837 163 Y N -1.109 119.148 120.300 -0.073 0.000 2.527 163 Y HA 0.543 5.093 4.550 0.000 0.000 0.247 163 Y C 1.093 176.943 175.900 -0.084 0.000 1.138 163 Y CA -0.545 57.513 58.100 -0.071 0.000 1.228 163 Y CB 1.217 39.645 38.460 -0.054 0.000 1.252 163 Y HN -0.054 nan 8.280 nan 0.000 0.531 164 G N -0.076 108.723 108.800 -0.002 0.000 2.368 164 G HA2 0.132 4.093 3.960 0.000 0.000 0.303 164 G HA3 0.132 4.093 3.960 0.000 0.000 0.303 164 G C -0.444 174.403 174.900 -0.089 0.000 1.590 164 G CA -0.864 44.211 45.100 -0.042 0.000 0.938 164 G HN 0.061 nan 8.290 nan 0.000 0.675 165 L N 1.277 122.433 121.223 -0.111 0.000 2.341 165 L HA 0.352 4.692 4.340 0.000 0.000 0.214 165 L C 2.049 178.980 176.870 0.103 0.000 1.115 165 L CA 1.153 55.925 54.840 -0.114 0.000 0.820 165 L CB -0.769 41.166 42.059 -0.207 0.000 0.944 165 L HN 1.555 nan 8.230 nan 0.000 0.452 166 G N 0.996 109.844 108.800 0.080 0.000 2.525 166 G HA2 -0.361 3.599 3.960 0.000 0.000 0.248 166 G HA3 -0.361 3.599 3.960 0.000 0.000 0.248 166 G C -0.128 174.874 174.900 0.170 0.000 1.238 166 G CA 0.039 45.211 45.100 0.120 0.000 0.926 166 G HN 0.385 nan 8.290 nan 0.000 0.574 167 N N 1.059 119.883 118.700 0.206 0.000 2.438 167 N HA 0.345 5.085 4.740 0.000 0.000 0.267 167 N C 1.473 177.134 175.510 0.251 0.000 1.222 167 N CA 0.207 53.376 53.050 0.198 0.000 0.930 167 N CB 0.204 38.797 38.487 0.176 0.000 1.083 167 N HN 0.541 nan 8.380 nan 0.000 0.476 168 L N 2.666 124.005 121.223 0.192 0.000 2.591 168 L HA 0.181 4.521 4.340 0.000 0.000 0.228 168 L C 2.177 179.123 176.870 0.127 0.000 1.133 168 L CA 0.150 55.100 54.840 0.184 0.000 0.880 168 L CB -0.435 41.719 42.059 0.159 0.000 1.033 168 L HN 0.705 nan 8.230 nan 0.000 0.450 169 G N 0.660 109.531 108.800 0.117 0.000 2.556 169 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 169 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 169 G C 0.959 175.924 174.900 0.108 0.000 1.156 169 G CA 1.233 46.395 45.100 0.103 0.000 0.766 169 G HN 0.377 nan 8.290 nan 0.000 0.583 170 D N 0.304 120.774 120.400 0.117 0.000 2.462 170 D HA 0.425 5.066 4.640 0.000 0.000 0.221 170 D C 1.057 177.358 176.300 0.003 0.000 1.173 170 D CA 0.148 54.215 54.000 0.111 0.000 0.831 170 D CB 0.624 41.588 40.800 0.273 0.000 1.001 170 D HN 0.358 nan 8.370 nan 0.000 0.499 171 A N 1.054 123.870 122.820 -0.006 0.000 2.332 171 A HA 0.284 4.604 4.320 0.000 0.000 0.258 171 A C 0.464 178.035 177.584 -0.022 0.000 1.087 171 A CA -0.319 51.680 52.037 -0.064 0.000 0.802 171 A CB 0.511 19.553 19.000 0.069 0.000 1.042 171 A HN 0.011 nan 8.150 nan 0.000 0.489 172 N N 1.396 120.056 118.700 -0.067 0.000 2.898 172 N HA 0.134 4.875 4.740 0.000 0.000 0.245 172 N C 0.299 175.863 175.510 0.090 0.000 1.185 172 N CA -0.425 52.625 53.050 -0.000 0.000 0.879 172 N CB 0.558 39.026 38.487 -0.031 0.000 1.157 172 N HN 0.540 nan 8.380 nan 0.000 0.503 173 I N 2.441 123.107 120.570 0.160 0.000 2.335 173 I HA -0.213 3.957 4.170 0.000 0.000 0.251 173 I C 2.017 178.238 176.117 0.174 0.000 1.129 173 I CA 1.603 63.043 61.300 0.233 0.000 1.402 173 I CB 0.238 38.338 38.000 0.167 0.000 1.069 173 I HN 0.459 nan 8.210 nan 0.000 0.424 174 E N 0.903 121.171 120.200 0.113 0.000 2.106 174 E HA -0.149 4.201 4.350 0.000 0.000 0.192 174 E C 2.097 178.756 176.600 0.099 0.000 0.984 174 E CA 1.380 57.832 56.400 0.088 0.000 0.806 174 E CB -0.853 28.881 29.700 0.057 0.000 0.750 174 E HN 0.561 nan 8.360 nan 0.000 0.458 175 A N 0.844 123.726 122.820 0.103 0.000 2.081 175 A HA -0.021 4.300 4.320 0.000 0.000 0.214 175 A C 1.808 179.500 177.584 0.180 0.000 1.158 175 A CA 0.311 52.407 52.037 0.098 0.000 0.724 175 A CB -0.840 18.186 19.000 0.044 0.000 0.826 175 A HN 0.311 nan 8.150 nan 0.000 0.463 176 W N 1.767 123.085 121.300 0.030 0.000 2.304 176 W HA -0.147 4.513 4.660 0.000 0.000 0.315 176 W C -1.262 175.286 176.519 0.050 0.000 1.233 176 W CA 2.337 59.697 57.345 0.025 0.000 1.261 176 W CB -1.795 27.624 29.460 -0.067 0.000 1.150 176 W HN 0.254 nan 8.180 nan 0.000 0.494 177 P HA -0.227 nan 4.420 nan 0.000 0.215 177 P C 1.787 179.186 177.300 0.165 0.000 1.157 177 P CA 2.911 66.102 63.100 0.153 0.000 0.874 177 P CB -0.313 31.434 31.700 0.079 0.000 0.790 178 K N -0.356 120.131 120.400 0.145 0.000 2.002 178 K HA -0.117 4.204 4.320 0.000 0.000 0.209 178 K C 2.112 178.789 176.600 0.127 0.000 1.048 178 K CA 1.954 58.302 56.287 0.101 0.000 0.930 178 K CB -0.513 32.026 32.500 0.064 0.000 0.714 178 K HN -0.004 nan 8.250 nan 0.000 0.438 179 S N 0.815 116.625 115.700 0.183 0.000 2.365 179 S HA -0.195 4.276 4.470 0.000 0.000 0.225 179 S C 2.100 176.895 174.600 0.326 0.000 1.039 179 S CA 1.438 59.752 58.200 0.190 0.000 1.033 179 S CB -0.410 62.967 63.200 0.294 0.000 0.887 179 S HN 0.547 nan 8.310 nan 0.000 0.447 180 A N 2.090 125.262 122.820 0.587 0.000 1.933 180 A HA -0.148 4.172 4.320 0.000 0.000 0.218 180 A C 2.066 179.790 177.584 0.234 0.000 1.175 180 A CA 1.706 54.064 52.037 0.535 0.000 0.628 180 A CB -0.494 18.740 19.000 0.391 0.000 0.814 180 A HN 0.363 nan 8.150 nan 0.000 0.444 181 K N 0.003 120.497 120.400 0.157 0.000 2.026 181 K HA -0.142 4.178 4.320 0.000 0.000 0.208 181 K C 1.903 178.531 176.600 0.047 0.000 1.048 181 K CA 1.810 58.143 56.287 0.076 0.000 0.929 181 K CB -0.700 31.831 32.500 0.053 0.000 0.713 181 K HN 0.359 nan 8.250 nan 0.000 0.439 182 L N 1.709 122.965 121.223 0.054 0.000 2.012 182 L HA -0.158 4.182 4.340 0.000 0.000 0.210 182 L C 2.500 179.375 176.870 0.008 0.000 1.073 182 L CA 1.455 56.314 54.840 0.032 0.000 0.748 182 L CB -0.886 41.209 42.059 0.059 0.000 0.891 182 L HN 0.282 nan 8.230 nan 0.000 0.431 183 L N -0.018 121.243 121.223 0.063 0.000 2.012 183 L HA -0.260 4.081 4.340 0.000 0.000 0.210 183 L C 2.613 179.454 176.870 -0.047 0.000 1.073 183 L CA 2.284 57.142 54.840 0.030 0.000 0.748 183 L CB -0.824 41.259 42.059 0.040 0.000 0.891 183 L HN 0.405 nan 8.230 nan 0.000 0.431 184 K N -1.180 119.223 120.400 0.004 0.000 2.063 184 K HA -0.162 4.158 4.320 0.000 0.000 0.208 184 K C 2.042 178.587 176.600 -0.092 0.000 1.048 184 K CA 1.694 57.970 56.287 -0.019 0.000 0.928 184 K CB -0.099 32.407 32.500 0.011 0.000 0.713 184 K HN 0.422 nan 8.250 nan 0.000 0.442 185 S N 0.717 116.349 115.700 -0.114 0.000 2.355 185 S HA -0.129 4.341 4.470 0.000 0.000 0.222 185 S C 1.774 176.203 174.600 -0.285 0.000 1.031 185 S CA 1.475 59.583 58.200 -0.154 0.000 0.993 185 S CB -0.209 62.920 63.200 -0.118 0.000 0.859 185 S HN 0.275 nan 8.310 nan 0.000 0.453 186 K N 0.979 121.114 120.400 -0.442 0.000 2.057 186 K HA -0.033 4.287 4.320 0.000 0.000 0.206 186 K C 0.448 176.426 176.600 -1.037 0.000 1.050 186 K CA 1.413 57.190 56.287 -0.850 0.000 0.935 186 K CB -0.252 31.433 32.500 -1.357 0.000 0.715 186 K HN 0.472 nan 8.250 nan 0.000 0.439 187 Y N -0.725 119.271 120.300 -0.507 0.000 2.751 187 Y HA 0.306 4.856 4.550 0.000 0.000 0.289 187 Y C 1.431 177.144 175.900 -0.313 0.000 1.110 187 Y CA -0.415 57.352 58.100 -0.554 0.000 1.251 187 Y CB 0.700 38.786 38.460 -0.622 0.000 1.178 187 Y HN 0.156 nan 8.280 nan 0.000 0.540 188 G N 0.898 109.614 108.800 -0.141 0.000 2.470 188 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 188 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 188 G C 1.554 176.436 174.900 -0.030 0.000 1.121 188 G CA 0.641 45.700 45.100 -0.068 0.000 0.766 188 G HN 0.512 nan 8.290 nan 0.000 0.553 189 K N 0.432 120.806 120.400 -0.042 0.000 2.525 189 K HA 0.510 4.830 4.320 0.000 0.000 0.192 189 K C 0.973 177.659 176.600 0.144 0.000 1.029 189 K CA 0.262 56.570 56.287 0.035 0.000 1.029 189 K CB 0.106 32.624 32.500 0.031 0.000 0.814 189 K HN 0.143 nan 8.250 nan 0.000 0.503 190 A N 2.338 125.236 122.820 0.131 0.000 2.511 190 A HA -0.004 4.316 4.320 0.000 0.000 0.242 190 A C 1.082 178.773 177.584 0.178 0.000 1.069 190 A CA -0.195 52.000 52.037 0.263 0.000 0.763 190 A CB 0.534 19.643 19.000 0.181 0.000 1.001 190 A HN 0.454 nan 8.150 nan 0.000 0.498 191 K N 2.064 122.570 120.400 0.176 0.000 2.099 191 K HA 0.158 4.478 4.320 0.000 0.000 0.203 191 K C -0.133 176.503 176.600 0.060 0.000 1.047 191 K CA 0.744 57.084 56.287 0.088 0.000 0.963 191 K CB -0.088 32.445 32.500 0.055 0.000 0.759 191 K HN 0.712 nan 8.250 nan 0.000 0.451 192 L N 1.737 122.995 121.223 0.059 0.000 2.381 192 L HA 0.449 4.789 4.340 0.000 0.000 0.268 192 L C -1.182 175.712 176.870 0.040 0.000 0.997 192 L CA -1.237 53.621 54.840 0.029 0.000 0.818 192 L CB 2.387 44.446 42.059 -0.001 0.000 1.310 192 L HN -0.218 nan 8.230 nan 0.000 0.416 193 V N 2.927 122.849 119.914 0.014 0.000 2.531 193 V HA 0.400 4.521 4.120 0.000 0.000 0.301 193 V C -0.360 175.711 176.094 -0.038 0.000 1.034 193 V CA -0.632 61.665 62.300 -0.005 0.000 0.865 193 V CB 2.397 34.214 31.823 -0.011 0.000 0.995 193 V HN 0.425 nan 8.190 nan 0.000 0.424 194 V N 7.609 127.492 119.914 -0.051 0.000 2.313 194 V HA 0.390 4.510 4.120 0.000 0.000 0.278 194 V C -2.368 173.617 176.094 -0.182 0.000 1.017 194 V CA -1.689 60.578 62.300 -0.055 0.000 0.823 194 V CB 1.468 33.358 31.823 0.112 0.000 1.010 194 V HN 0.718 nan 8.190 nan 0.000 0.443 195 P HA 0.353 nan 4.420 nan 0.000 0.279 195 P C 0.801 178.019 177.300 -0.136 0.000 1.252 195 P CA -0.322 62.653 63.100 -0.208 0.000 0.811 195 P CB 1.160 32.771 31.700 -0.149 0.000 1.035 196 S N 0.020 115.568 115.700 -0.254 0.000 2.382 196 S HA -0.140 4.330 4.470 0.000 0.000 0.228 196 S C 1.114 175.524 174.600 -0.317 0.000 1.027 196 S CA 1.337 59.368 58.200 -0.281 0.000 0.991 196 S CB -0.691 62.168 63.200 -0.568 0.000 0.823 196 S HN 0.566 nan 8.310 nan 0.000 0.469 197 H N -0.629 118.525 119.070 0.140 0.000 3.046 197 H HA 0.448 5.005 4.556 0.000 0.000 0.262 197 H C 0.335 175.810 175.328 0.245 0.000 1.044 197 H CA -0.066 56.078 56.048 0.160 0.000 1.209 197 H CB 0.385 30.222 29.762 0.125 0.000 1.507 197 H HN 0.173 nan 8.280 nan 0.000 0.507 198 S N 1.372 117.243 115.700 0.284 0.000 2.704 198 S HA 0.220 4.690 4.470 0.000 0.000 0.305 198 S C 0.246 174.945 174.600 0.164 0.000 1.107 198 S CA -0.948 57.400 58.200 0.247 0.000 0.993 198 S CB 2.320 65.586 63.200 0.109 0.000 1.110 198 S HN 0.241 nan 8.310 nan 0.000 0.534 199 E N 0.604 120.888 120.200 0.140 0.000 2.392 199 E HA 0.221 4.572 4.350 0.000 0.000 0.256 199 E C -0.300 176.281 176.600 -0.030 0.000 1.145 199 E CA -0.451 55.961 56.400 0.018 0.000 0.929 199 E CB 0.102 29.844 29.700 0.070 0.000 0.998 199 E HN 0.231 nan 8.360 nan 0.000 0.442 200 V N 0.637 120.503 119.914 -0.080 0.000 2.872 200 V HA 0.402 4.522 4.120 0.000 0.000 0.307 200 V C 0.934 177.018 176.094 -0.017 0.000 1.072 200 V CA 0.981 63.243 62.300 -0.063 0.000 1.148 200 V CB 0.616 32.397 31.823 -0.069 0.000 0.954 200 V HN 0.867 nan 8.190 nan 0.000 0.490 201 G N 2.544 111.335 108.800 -0.014 0.000 2.870 201 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 201 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 201 G C -1.360 173.544 174.900 0.008 0.000 1.324 201 G CA -0.256 44.849 45.100 0.007 0.000 0.808 201 G HN 0.726 nan 8.290 nan 0.000 0.535 202 D N -1.389 119.021 120.400 0.016 0.000 2.589 202 D HA 0.544 5.184 4.640 0.000 0.000 0.268 202 D C 1.643 177.957 176.300 0.022 0.000 1.182 202 D CA 0.210 54.223 54.000 0.022 0.000 1.087 202 D CB 0.428 41.243 40.800 0.024 0.000 1.186 202 D HN 0.595 nan 8.370 nan 0.000 0.620 203 A N -0.391 122.446 122.820 0.029 0.000 2.076 203 A HA -0.138 4.182 4.320 0.000 0.000 0.220 203 A C 1.979 179.572 177.584 0.015 0.000 1.160 203 A CA 2.185 54.237 52.037 0.025 0.000 0.653 203 A CB -1.393 17.622 19.000 0.025 0.000 0.801 203 A HN 0.578 nan 8.150 nan 0.000 0.455 204 S N 0.275 115.984 115.700 0.015 0.000 2.419 204 S HA -0.149 4.321 4.470 0.000 0.000 0.235 204 S C 1.710 176.312 174.600 0.004 0.000 1.019 204 S CA 1.431 59.638 58.200 0.012 0.000 0.982 204 S CB -0.789 62.423 63.200 0.021 0.000 0.789 204 S HN 0.532 nan 8.310 nan 0.000 0.490 205 L N 0.510 121.729 121.223 -0.005 0.000 2.191 205 L HA -0.031 4.310 4.340 0.000 0.000 0.212 205 L C 2.458 179.313 176.870 -0.024 0.000 1.103 205 L CA 0.975 55.792 54.840 -0.037 0.000 0.769 205 L CB -0.748 41.274 42.059 -0.062 0.000 0.908 205 L HN 0.363 nan 8.230 nan 0.000 0.438 206 L N -0.241 120.987 121.223 0.008 0.000 2.056 206 L HA -0.199 4.141 4.340 0.000 0.000 0.207 206 L C 2.702 179.587 176.870 0.025 0.000 1.078 206 L CA 1.237 56.101 54.840 0.040 0.000 0.749 206 L CB -0.513 41.570 42.059 0.041 0.000 0.901 206 L HN 0.248 nan 8.230 nan 0.000 0.433 207 K N 0.833 121.236 120.400 0.005 0.000 2.025 207 K HA -0.137 4.183 4.320 0.000 0.000 0.207 207 K C 2.202 178.787 176.600 -0.024 0.000 1.049 207 K CA 1.144 57.428 56.287 -0.005 0.000 0.933 207 K CB -0.051 32.446 32.500 -0.004 0.000 0.714 207 K HN 0.188 nan 8.250 nan 0.000 0.438 208 L N 0.524 121.730 121.223 -0.029 0.000 2.042 208 L HA -0.199 4.142 4.340 0.000 0.000 0.210 208 L C 2.464 179.273 176.870 -0.102 0.000 1.076 208 L CA 1.598 56.410 54.840 -0.047 0.000 0.749 208 L CB -0.697 41.343 42.059 -0.031 0.000 0.893 208 L HN 0.263 nan 8.230 nan 0.000 0.432 209 T N 0.189 114.678 114.554 -0.108 0.000 2.708 209 T HA -0.192 4.158 4.350 0.000 0.000 0.266 209 T C 1.820 176.393 174.700 -0.212 0.000 1.037 209 T CA 1.418 63.409 62.100 -0.181 0.000 1.146 209 T CB -0.282 68.537 68.868 -0.082 0.000 0.865 209 T HN 0.133 nan 8.240 nan 0.000 0.435 210 L N 1.678 122.846 121.223 -0.090 0.000 1.989 210 L HA -0.123 4.217 4.340 0.000 0.000 0.211 210 L C 2.274 179.069 176.870 -0.124 0.000 1.071 210 L CA 1.884 56.678 54.840 -0.075 0.000 0.749 210 L CB -0.860 41.196 42.059 -0.005 0.000 0.890 210 L HN 0.292 nan 8.230 nan 0.000 0.431 211 E N -1.015 119.125 120.200 -0.099 0.000 2.097 211 E HA -0.329 4.021 4.350 0.000 0.000 0.196 211 E C 2.204 178.719 176.600 -0.141 0.000 1.000 211 E CA 1.514 57.857 56.400 -0.094 0.000 0.804 211 E CB -0.202 29.460 29.700 -0.064 0.000 0.740 211 E HN 0.526 nan 8.360 nan 0.000 0.454 212 Q N 0.476 120.158 119.800 -0.198 0.000 2.050 212 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 212 Q C 2.029 177.819 176.000 -0.350 0.000 0.980 212 Q CA 1.822 57.470 55.803 -0.257 0.000 0.840 212 Q CB -0.382 28.166 28.738 -0.317 0.000 0.898 212 Q HN 0.310 nan 8.270 nan 0.000 0.424 213 A N -0.637 121.892 122.820 -0.485 0.000 1.873 213 A HA -0.204 4.116 4.320 0.000 0.000 0.218 213 A C 2.260 179.711 177.584 -0.221 0.000 1.193 213 A CA 1.926 53.647 52.037 -0.527 0.000 0.629 213 A CB -1.085 17.592 19.000 -0.538 0.000 0.826 213 A HN 0.265 nan 8.150 nan 0.000 0.447 214 V N 0.531 120.359 119.914 -0.144 0.000 2.255 214 V HA -0.321 3.799 4.120 0.000 0.000 0.247 214 V C 2.569 178.622 176.094 -0.068 0.000 1.051 214 V CA 2.497 64.754 62.300 -0.072 0.000 1.018 214 V CB -0.790 31.001 31.823 -0.053 0.000 0.641 214 V HN 0.707 nan 8.190 nan 0.000 0.445 215 K N 0.384 120.732 120.400 -0.087 0.000 2.032 215 K HA -0.196 4.124 4.320 0.000 0.000 0.209 215 K C 2.186 178.747 176.600 -0.065 0.000 1.048 215 K CA 1.925 58.170 56.287 -0.070 0.000 0.927 215 K CB -0.705 31.747 32.500 -0.079 0.000 0.712 215 K HN 0.501 nan 8.250 nan 0.000 0.441 216 G N 1.665 110.406 108.800 -0.098 0.000 2.418 216 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 216 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 216 G C 1.422 176.311 174.900 -0.020 0.000 1.158 216 G CA 0.798 45.856 45.100 -0.070 0.000 0.771 216 G HN 0.310 nan 8.290 nan 0.000 0.545 217 L N 1.399 122.614 121.223 -0.014 0.000 2.046 217 L HA -0.008 4.332 4.340 0.000 0.000 0.208 217 L C 2.288 179.164 176.870 0.009 0.000 1.077 217 L CA 1.815 56.666 54.840 0.018 0.000 0.747 217 L CB -0.765 41.309 42.059 0.026 0.000 0.896 217 L HN 0.093 nan 8.230 nan 0.000 0.432 218 N N -0.160 118.537 118.700 -0.005 0.000 2.149 218 N HA -0.226 4.514 4.740 0.000 0.000 0.188 218 N C 1.853 177.362 175.510 -0.002 0.000 1.019 218 N CA 1.424 54.472 53.050 -0.004 0.000 0.857 218 N CB -0.162 38.318 38.487 -0.012 0.000 0.997 218 N HN 0.490 nan 8.380 nan 0.000 0.426 219 E N 0.392 120.589 120.200 -0.005 0.000 2.152 219 E HA -0.061 4.289 4.350 0.000 0.000 0.192 219 E C 1.875 178.480 176.600 0.008 0.000 0.983 219 E CA 1.000 57.399 56.400 -0.002 0.000 0.818 219 E CB 0.013 29.709 29.700 -0.007 0.000 0.758 219 E HN 0.415 nan 8.360 nan 0.000 0.467 220 S N 0.445 116.154 115.700 0.015 0.000 2.368 220 S HA -0.180 4.290 4.470 0.000 0.000 0.225 220 S C 1.052 175.664 174.600 0.020 0.000 1.030 220 S CA 0.882 59.096 58.200 0.024 0.000 0.999 220 S CB -0.499 62.723 63.200 0.036 0.000 0.844 220 S HN 0.238 nan 8.310 nan 0.000 0.459 221 K N 0.000 120.410 120.400 0.017 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.295 56.287 0.014 0.000 0.838 221 K CB 0.000 32.509 32.500 0.014 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543