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 1yto_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.817 175.800 0.029 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 N N 3.109 121.816 118.700 0.012 0.000 2.411 2 N HA 0.433 5.172 4.740 -0.001 0.000 0.259 2 N C -0.504 174.933 175.510 -0.120 0.000 1.103 2 N CA 0.148 53.181 53.050 -0.028 0.000 0.954 2 N CB 1.474 39.969 38.487 0.013 0.000 1.085 2 N HN 0.304 nan 8.380 nan 0.000 0.485 3 L N 3.964 125.092 121.223 -0.159 0.000 2.334 3 L HA 0.556 4.895 4.340 -0.001 0.000 0.275 3 L C -1.775 175.032 176.870 -0.104 0.000 1.036 3 L CA -1.690 53.041 54.840 -0.181 0.000 0.807 3 L CB 1.505 43.421 42.059 -0.237 0.000 1.231 3 L HN 0.272 nan 8.230 nan 0.000 0.438 4 P HA 0.417 nan 4.420 nan 0.000 0.281 4 P C -2.686 174.558 177.300 -0.093 0.000 1.281 4 P CA -1.759 61.291 63.100 -0.083 0.000 0.811 4 P CB -0.037 31.616 31.700 -0.080 0.000 1.154 5 P HA 0.139 nan 4.420 nan 0.000 0.269 5 P C 0.388 177.591 177.300 -0.160 0.000 1.209 5 P CA 0.245 63.284 63.100 -0.102 0.000 0.776 5 P CB -0.093 31.556 31.700 -0.084 0.000 0.876 6 G N 1.696 110.380 108.800 -0.193 0.000 2.321 6 G HA2 0.168 4.127 3.960 -0.001 0.000 0.237 6 G HA3 0.168 4.127 3.960 -0.001 0.000 0.237 6 G C 0.047 174.725 174.900 -0.371 0.000 1.282 6 G CA -0.372 44.515 45.100 -0.354 0.000 0.886 6 G HN 0.772 nan 8.290 nan 0.000 0.528 7 N N 0.129 118.445 118.700 -0.640 0.000 2.622 7 N HA 0.135 4.874 4.740 -0.001 0.000 0.293 7 N C -0.558 174.843 175.510 -0.182 0.000 1.788 7 N CA -0.590 52.273 53.050 -0.313 0.000 0.860 7 N CB 0.327 38.748 38.487 -0.109 0.000 1.388 7 N HN 0.415 nan 8.380 nan 0.000 0.496 8 Y N -0.245 120.082 120.300 0.045 0.000 2.426 8 Y HA 0.402 4.951 4.550 -0.001 0.000 0.249 8 Y C 1.504 177.426 175.900 0.037 0.000 1.103 8 Y CA -0.738 57.390 58.100 0.047 0.000 1.256 8 Y CB 0.165 38.658 38.460 0.056 0.000 1.208 8 Y HN -0.054 nan 8.280 nan 0.000 0.519 9 K N 1.683 122.146 120.400 0.106 0.000 1.977 9 K HA -0.120 4.199 4.320 -0.001 0.000 0.218 9 K C 0.438 177.077 176.600 0.066 0.000 1.051 9 K CA 1.527 57.858 56.287 0.073 0.000 0.953 9 K CB -0.250 32.267 32.500 0.028 0.000 0.727 9 K HN 0.167 nan 8.250 nan 0.000 0.445 10 K N 0.616 121.046 120.400 0.049 0.000 2.238 10 K HA 0.341 4.660 4.320 -0.001 0.000 0.239 10 K C -2.590 174.038 176.600 0.046 0.000 0.987 10 K CA -2.441 53.869 56.287 0.038 0.000 0.857 10 K CB 1.031 33.544 32.500 0.022 0.000 1.154 10 K HN -0.048 nan 8.250 nan 0.000 0.439 11 P HA 0.060 nan 4.420 nan 0.000 0.272 11 P C -0.971 176.349 177.300 0.033 0.000 1.223 11 P CA -0.013 63.104 63.100 0.028 0.000 0.784 11 P CB 0.757 32.459 31.700 0.004 0.000 0.923 12 K N 1.183 121.609 120.400 0.044 0.000 2.409 12 K HA 0.591 4.910 4.320 -0.001 0.000 0.252 12 K C -0.295 176.349 176.600 0.074 0.000 1.036 12 K CA -0.972 55.353 56.287 0.063 0.000 0.871 12 K CB 1.480 34.032 32.500 0.086 0.000 1.374 12 K HN 0.422 nan 8.250 nan 0.000 0.459 13 L N 1.440 122.740 121.223 0.129 0.000 2.334 13 L HA 0.528 4.868 4.340 -0.001 0.000 0.273 13 L C -0.288 176.757 176.870 0.292 0.000 1.013 13 L CA -0.963 54.004 54.840 0.212 0.000 0.816 13 L CB 1.107 43.328 42.059 0.270 0.000 1.278 13 L HN 0.249 nan 8.230 nan 0.000 0.431 14 L N 3.022 124.438 121.223 0.321 0.000 2.313 14 L HA 0.306 4.645 4.340 -0.001 0.000 0.273 14 L C -1.078 176.110 176.870 0.529 0.000 1.028 14 L CA -0.535 54.502 54.840 0.329 0.000 0.871 14 L CB 0.821 42.883 42.059 0.005 0.000 1.242 14 L HN 0.464 nan 8.230 nan 0.000 0.434 15 Y N 3.805 124.296 120.300 0.318 0.000 2.425 15 Y HA 0.194 4.744 4.550 -0.001 0.000 0.347 15 Y C 0.297 176.166 175.900 -0.052 0.000 0.976 15 Y CA -0.560 57.518 58.100 -0.036 0.000 1.190 15 Y CB 0.801 39.129 38.460 -0.220 0.000 1.136 15 Y HN 0.603 nan 8.280 nan 0.000 0.517 16 C N 4.383 123.225 119.300 -0.764 0.000 2.605 16 C HA 0.177 4.636 4.460 -0.001 0.000 0.404 16 C C 1.775 176.080 174.990 -1.142 0.000 1.284 16 C CA 0.125 58.437 59.018 -1.178 0.000 2.199 16 C CB 0.192 27.389 27.740 -0.905 0.000 2.647 16 C HN 1.054 nan 8.230 nan 0.000 0.604 17 S N 3.095 118.310 115.700 -0.808 0.000 2.474 17 S HA -0.065 4.404 4.470 -0.001 0.000 0.235 17 S C 0.888 175.246 174.600 -0.404 0.000 0.997 17 S CA 0.719 58.598 58.200 -0.535 0.000 0.949 17 S CB -0.478 62.471 63.200 -0.417 0.000 0.766 17 S HN 0.804 nan 8.310 nan 0.000 0.517 21 H N -0.460 118.452 119.070 -0.264 0.000 2.621 21 H HA 0.694 5.249 4.556 -0.001 0.000 0.360 21 H C -1.044 174.196 175.328 -0.148 0.000 1.163 21 H CA -0.806 55.183 56.048 -0.099 0.000 1.194 21 H CB 1.409 31.161 29.762 -0.017 0.000 1.649 21 H HN 0.039 nan 8.280 nan 0.000 0.532 22 F N 1.378 121.506 119.950 0.296 0.000 2.408 22 F HA 0.169 4.695 4.527 -0.002 0.000 0.344 22 F C 0.175 176.107 175.800 0.219 0.000 1.112 22 F CA -0.920 57.246 58.000 0.277 0.000 1.096 22 F CB 0.755 39.888 39.000 0.222 0.000 1.129 22 F HN 0.290 nan 8.300 nan 0.000 0.486 23 L N 4.839 126.280 121.223 0.363 0.000 2.540 23 L HA 0.143 4.482 4.340 -0.001 0.000 0.276 23 L C 0.003 176.967 176.870 0.157 0.000 1.212 23 L CA 0.530 55.487 54.840 0.196 0.000 0.893 23 L CB 0.030 42.097 42.059 0.014 0.000 1.138 23 L HN 0.701 nan 8.230 nan 0.000 0.491 24 R N 5.562 126.129 120.500 0.112 0.000 2.575 24 R HA 0.603 4.942 4.340 -0.001 0.000 0.293 24 R C -1.506 174.821 176.300 0.045 0.000 0.983 24 R CA -0.646 55.514 56.100 0.099 0.000 0.887 24 R CB 1.023 31.397 30.300 0.124 0.000 1.184 24 R HN 0.737 nan 8.270 nan 0.000 0.445 25 I N 6.516 127.113 120.570 0.045 0.000 2.382 25 I HA 0.256 4.425 4.170 -0.001 0.000 0.285 25 I C -0.190 175.911 176.117 -0.027 0.000 1.007 25 I CA -0.737 60.568 61.300 0.009 0.000 1.142 25 I CB 1.493 39.492 38.000 0.000 0.000 1.289 25 I HN 0.440 nan 8.210 nan 0.000 0.453 26 L N 7.590 128.748 121.223 -0.109 0.000 2.418 26 L HA 0.286 4.625 4.340 -0.001 0.000 0.265 26 L C -1.411 175.365 176.870 -0.157 0.000 1.143 26 L CA -1.427 53.244 54.840 -0.282 0.000 0.809 26 L CB 0.505 42.436 42.059 -0.214 0.000 1.124 26 L HN 0.309 nan 8.230 nan 0.000 0.456 27 P HA -0.156 nan 4.420 nan 0.000 0.219 27 P C 0.435 177.727 177.300 -0.014 0.000 1.146 27 P CA 1.002 64.082 63.100 -0.032 0.000 0.808 27 P CB 0.010 31.713 31.700 0.006 0.000 0.779 28 D N -1.077 119.303 120.400 -0.034 0.000 2.344 28 D HA 0.056 4.695 4.640 -0.001 0.000 0.242 28 D C 1.193 177.504 176.300 0.018 0.000 1.159 28 D CA 0.207 54.204 54.000 -0.006 0.000 0.859 28 D CB -1.236 39.554 40.800 -0.016 0.000 0.925 28 D HN 0.162 nan 8.370 nan 0.000 0.510 29 G N 0.048 108.868 108.800 0.034 0.000 2.187 29 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.261 29 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.261 29 G C 0.294 175.251 174.900 0.094 0.000 1.000 29 G CA 0.659 45.810 45.100 0.087 0.000 0.718 29 G HN 0.484 nan 8.290 nan 0.000 0.519 30 T N -0.041 114.536 114.554 0.038 0.000 2.875 30 T HA 0.576 4.925 4.350 -0.001 0.000 0.284 30 T C 0.084 174.798 174.700 0.023 0.000 0.995 30 T CA -0.330 61.791 62.100 0.034 0.000 1.060 30 T CB 2.418 71.288 68.868 0.003 0.000 0.967 30 T HN 0.346 nan 8.240 nan 0.000 0.476 31 V N 4.777 124.714 119.914 0.038 0.000 2.604 31 V HA 0.646 4.765 4.120 -0.001 0.000 0.305 31 V C -0.540 175.564 176.094 0.017 0.000 1.043 31 V CA -0.634 61.680 62.300 0.023 0.000 0.888 31 V CB 1.883 33.720 31.823 0.023 0.000 0.995 31 V HN 1.101 nan 8.190 nan 0.000 0.429 32 D N 2.946 123.356 120.400 0.018 0.000 3.145 32 D HA 0.474 5.113 4.640 -0.001 0.000 0.345 32 D C -0.284 176.042 176.300 0.042 0.000 1.391 32 D CA -0.155 53.852 54.000 0.012 0.000 0.930 32 D CB 1.540 42.342 40.800 0.003 0.000 1.451 32 D HN 0.707 nan 8.370 nan 0.000 0.555 33 G N -1.705 107.111 108.800 0.027 0.000 2.537 33 G HA2 0.590 4.549 3.960 -0.001 0.000 0.308 33 G HA3 0.590 4.549 3.960 -0.001 0.000 0.308 33 G C -1.222 173.814 174.900 0.228 0.000 1.237 33 G CA -0.412 44.760 45.100 0.120 0.000 0.968 33 G HN 0.604 nan 8.290 nan 0.000 0.481 34 T N -1.451 113.324 114.554 0.368 0.000 2.889 34 T HA 0.409 4.758 4.350 -0.001 0.000 0.315 34 T C 0.502 175.438 174.700 0.393 0.000 1.291 34 T CA -0.626 61.684 62.100 0.350 0.000 1.028 34 T CB 1.597 70.611 68.868 0.244 0.000 1.235 34 T HN 0.448 nan 8.240 nan 0.000 0.491 35 R N 0.979 121.633 120.500 0.258 0.000 2.265 35 R HA 0.172 4.511 4.340 -0.001 0.000 0.194 35 R C -0.150 176.327 176.300 0.296 0.000 0.931 35 R CA -0.152 56.091 56.100 0.238 0.000 1.032 35 R CB 0.070 30.395 30.300 0.041 0.000 0.980 35 R HN 0.530 nan 8.270 nan 0.000 0.497 36 D N 1.457 121.969 120.400 0.187 0.000 2.342 36 D HA 0.013 4.652 4.640 -0.001 0.000 0.260 36 D C 0.674 176.947 176.300 -0.044 0.000 1.278 36 D CA 0.051 54.098 54.000 0.077 0.000 0.910 36 D CB 0.739 41.572 40.800 0.055 0.000 1.079 36 D HN -0.003 nan 8.370 nan 0.000 0.496 37 R N 1.796 122.202 120.500 -0.157 0.000 2.235 37 R HA -0.050 4.289 4.340 -0.001 0.000 0.213 37 R C 1.774 177.907 176.300 -0.278 0.000 1.059 37 R CA 0.965 56.792 56.100 -0.455 0.000 0.997 37 R CB -0.116 29.959 30.300 -0.375 0.000 0.884 37 R HN 0.441 nan 8.270 nan 0.000 0.462 38 S N 0.217 115.830 115.700 -0.144 0.000 2.603 38 S HA -0.051 4.418 4.470 -0.001 0.000 0.220 38 S C 0.598 175.147 174.600 -0.086 0.000 0.967 38 S CA -0.326 57.813 58.200 -0.102 0.000 0.920 38 S CB -0.043 63.121 63.200 -0.060 0.000 0.773 38 S HN 0.123 nan 8.310 nan 0.000 0.529 39 D N 1.607 121.960 120.400 -0.079 0.000 2.472 39 D HA 0.006 4.646 4.640 -0.001 0.000 0.237 39 D C 0.618 176.870 176.300 -0.080 0.000 1.141 39 D CA 0.223 54.206 54.000 -0.029 0.000 0.875 39 D CB 0.789 41.608 40.800 0.032 0.000 1.192 39 D HN 0.237 nan 8.370 nan 0.000 0.450 40 Q N 2.141 121.862 119.800 -0.130 0.000 2.425 40 Q HA -0.066 4.273 4.340 -0.001 0.000 0.204 40 Q C 0.498 176.265 176.000 -0.388 0.000 0.933 40 Q CA 0.664 56.299 55.803 -0.280 0.000 0.939 40 Q CB 0.080 28.598 28.738 -0.367 0.000 1.044 40 Q HN 0.581 nan 8.270 nan 0.000 0.513 41 H N -0.456 118.601 119.070 -0.023 0.000 2.542 41 H HA 0.167 4.722 4.556 -0.001 0.000 0.283 41 H C 1.543 176.865 175.328 -0.010 0.000 1.059 41 H CA -0.006 56.032 56.048 -0.016 0.000 1.162 41 H CB 0.178 29.938 29.762 -0.003 0.000 1.539 41 H HN 0.190 nan 8.280 nan 0.000 0.543 42 I N -2.190 118.411 120.570 0.051 0.000 3.956 42 I HA 0.205 4.374 4.170 -0.001 0.000 0.333 42 I C -0.355 175.770 176.117 0.014 0.000 1.302 42 I CA -0.305 61.027 61.300 0.053 0.000 1.122 42 I CB 0.309 38.334 38.000 0.042 0.000 1.013 42 I HN -0.122 nan 8.210 nan 0.000 0.405 43 Q N 2.866 122.652 119.800 -0.024 0.000 2.337 43 Q HA 0.613 4.952 4.340 -0.001 0.000 0.255 43 Q C -1.010 174.973 176.000 -0.028 0.000 0.997 43 Q CA 0.423 56.207 55.803 -0.031 0.000 0.925 43 Q CB 1.453 30.158 28.738 -0.055 0.000 1.212 43 Q HN 0.451 nan 8.270 nan 0.000 0.436 44 L N 1.829 123.041 121.223 -0.017 0.000 2.346 44 L HA 0.542 4.881 4.340 -0.001 0.000 0.274 44 L C -0.344 176.513 176.870 -0.022 0.000 1.007 44 L CA -1.228 53.589 54.840 -0.039 0.000 0.818 44 L CB 1.739 43.763 42.059 -0.057 0.000 1.284 44 L HN 0.380 nan 8.230 nan 0.000 0.424 45 Q N 2.636 122.414 119.800 -0.037 0.000 2.368 45 Q HA 0.537 4.876 4.340 -0.001 0.000 0.263 45 Q C -1.483 174.531 176.000 0.024 0.000 1.009 45 Q CA -0.306 55.497 55.803 -0.001 0.000 0.818 45 Q CB 1.295 30.019 28.738 -0.023 0.000 1.239 45 Q HN 0.457 nan 8.270 nan 0.000 0.464 46 L N 2.507 123.784 121.223 0.091 0.000 2.357 46 L HA 0.696 5.036 4.340 -0.001 0.000 0.273 46 L C -0.151 176.763 176.870 0.073 0.000 1.080 46 L CA 0.132 55.041 54.840 0.116 0.000 0.803 46 L CB 1.714 43.918 42.059 0.242 0.000 1.174 46 L HN 0.835 nan 8.230 nan 0.000 0.443 47 S N 0.922 116.580 115.700 -0.069 0.000 2.546 47 S HA 0.891 5.361 4.470 -0.001 0.000 0.274 47 S C -0.892 173.466 174.600 -0.404 0.000 1.121 47 S CA -0.786 57.295 58.200 -0.198 0.000 0.887 47 S CB 1.739 64.968 63.200 0.049 0.000 1.094 47 S HN 0.767 nan 8.310 nan 0.000 0.474 48 A N 1.316 123.793 122.820 -0.572 0.000 2.252 48 A HA 0.637 4.956 4.320 -0.001 0.000 0.309 48 A C 0.816 178.310 177.584 -0.151 0.000 1.285 48 A CA -0.484 51.301 52.037 -0.420 0.000 0.900 48 A CB 0.643 19.396 19.000 -0.410 0.000 1.157 48 A HN 0.981 nan 8.150 nan 0.000 0.536 49 E N 2.005 122.118 120.200 -0.145 0.000 2.112 49 E HA 0.055 4.404 4.350 -0.001 0.000 0.190 49 E C 0.268 176.840 176.600 -0.046 0.000 0.979 49 E CA 1.561 57.914 56.400 -0.077 0.000 0.814 49 E CB 0.184 29.770 29.700 -0.191 0.000 0.762 49 E HN 0.550 nan 8.360 nan 0.000 0.460 50 S N -1.423 114.246 115.700 -0.051 0.000 2.607 50 S HA 0.399 4.868 4.470 -0.001 0.000 0.273 50 S C -1.354 173.270 174.600 0.040 0.000 1.148 50 S CA -0.726 57.477 58.200 0.005 0.000 0.833 50 S CB 1.781 64.986 63.200 0.008 0.000 1.130 50 S HN -0.039 nan 8.310 nan 0.000 0.470 51 V N 2.447 122.422 119.914 0.101 0.000 2.539 51 V HA 0.297 4.417 4.120 -0.001 0.000 0.300 51 V C 1.546 177.724 176.094 0.140 0.000 1.019 51 V CA 1.696 64.085 62.300 0.148 0.000 1.160 51 V CB -0.428 31.538 31.823 0.237 0.000 0.901 51 V HN 1.410 nan 8.190 nan 0.000 0.481 52 G N 3.797 112.626 108.800 0.049 0.000 2.179 52 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.260 52 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.260 52 G C 0.048 174.964 174.900 0.027 0.000 0.977 52 G CA 0.298 45.383 45.100 -0.025 0.000 0.641 52 G HN 0.684 nan 8.290 nan 0.000 0.533 53 E N -0.016 120.190 120.200 0.011 0.000 2.151 53 E HA 0.569 4.918 4.350 -0.001 0.000 0.275 53 E C 0.149 176.681 176.600 -0.113 0.000 0.936 53 E CA -0.303 56.070 56.400 -0.045 0.000 0.777 53 E CB 2.409 32.056 29.700 -0.088 0.000 1.108 53 E HN 0.751 nan 8.360 nan 0.000 0.401 54 V N 0.570 120.437 119.914 -0.079 0.000 3.102 54 V HA 0.593 4.712 4.120 -0.001 0.000 0.312 54 V C -1.521 174.510 176.094 -0.104 0.000 1.135 54 V CA -0.790 61.446 62.300 -0.107 0.000 1.022 54 V CB 1.463 33.321 31.823 0.059 0.000 1.056 54 V HN 0.505 nan 8.190 nan 0.000 0.436 55 Y N 1.232 121.572 120.300 0.068 0.000 2.429 55 Y HA 0.765 5.314 4.550 -0.001 0.000 0.342 55 Y C -0.009 175.943 175.900 0.087 0.000 1.004 55 Y CA -1.313 56.881 58.100 0.157 0.000 1.075 55 Y CB 2.086 40.671 38.460 0.209 0.000 1.214 55 Y HN 0.599 nan 8.280 nan 0.000 0.455 56 I N 3.910 124.632 120.570 0.253 0.000 2.411 56 I HA 0.359 4.528 4.170 -0.001 0.000 0.284 56 I C -0.650 175.446 176.117 -0.036 0.000 1.012 56 I CA -0.739 60.565 61.300 0.006 0.000 1.119 56 I CB 1.421 39.296 38.000 -0.208 0.000 1.261 56 I HN 0.409 nan 8.210 nan 0.000 0.448 57 K N 4.479 124.794 120.400 -0.142 0.000 2.270 57 K HA 0.443 4.763 4.320 -0.001 0.000 0.255 57 K C -0.380 176.087 176.600 -0.221 0.000 0.936 57 K CA -0.458 55.622 56.287 -0.344 0.000 0.809 57 K CB 1.998 34.086 32.500 -0.687 0.000 1.131 57 K HN 0.486 nan 8.250 nan 0.000 0.427 58 S N 1.777 117.359 115.700 -0.196 0.000 2.510 58 S HA 0.003 4.473 4.470 -0.001 0.000 0.279 58 S C 1.077 175.607 174.600 -0.116 0.000 1.284 58 S CA -0.170 57.966 58.200 -0.106 0.000 1.059 58 S CB 0.463 63.637 63.200 -0.044 0.000 0.901 58 S HN 0.724 nan 8.310 nan 0.000 0.491 59 T N 1.686 116.188 114.554 -0.087 0.000 3.118 59 T HA 0.051 4.401 4.350 -0.001 0.000 0.260 59 T C 1.241 175.898 174.700 -0.071 0.000 1.139 59 T CA 0.762 62.814 62.100 -0.080 0.000 1.085 59 T CB -0.059 68.771 68.868 -0.062 0.000 0.934 59 T HN 0.621 nan 8.240 nan 0.000 0.518 60 E N 2.173 122.333 120.200 -0.066 0.000 2.099 60 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 60 E C 2.294 178.879 176.600 -0.025 0.000 0.962 60 E CA 1.567 57.926 56.400 -0.068 0.000 0.826 60 E CB -0.344 29.276 29.700 -0.134 0.000 0.788 60 E HN 0.606 nan 8.360 nan 0.000 0.461 61 T N -3.847 110.710 114.554 0.005 0.000 3.015 61 T HA 0.304 4.653 4.350 -0.001 0.000 0.250 61 T C 1.564 176.250 174.700 -0.023 0.000 1.057 61 T CA 0.662 62.773 62.100 0.019 0.000 1.066 61 T CB 0.317 69.222 68.868 0.061 0.000 0.959 61 T HN 0.360 nan 8.240 nan 0.000 0.488 62 G N 1.370 110.124 108.800 -0.078 0.000 2.179 62 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 62 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 62 G C -0.088 174.694 174.900 -0.196 0.000 0.977 62 G CA 0.202 45.217 45.100 -0.142 0.000 0.641 62 G HN 0.714 nan 8.290 nan 0.000 0.533 63 Q N -0.851 118.877 119.800 -0.120 0.000 2.368 63 Q HA 0.546 4.885 4.340 -0.001 0.000 0.237 63 Q C -0.619 175.274 176.000 -0.179 0.000 0.987 63 Q CA -0.154 55.618 55.803 -0.051 0.000 0.896 63 Q CB 0.716 29.463 28.738 0.014 0.000 1.241 63 Q HN 0.399 nan 8.270 nan 0.000 0.485 64 Y N 0.609 120.884 120.300 -0.041 0.000 2.341 64 Y HA 0.235 4.785 4.550 -0.001 0.000 0.337 64 Y C -0.065 175.808 175.900 -0.044 0.000 1.014 64 Y CA -0.960 57.117 58.100 -0.039 0.000 1.111 64 Y CB 0.934 39.356 38.460 -0.062 0.000 1.194 64 Y HN 0.499 nan 8.280 nan 0.000 0.462 65 L N 3.434 124.718 121.223 0.101 0.000 2.514 65 L HA 0.467 4.806 4.340 -0.001 0.000 0.280 65 L C -0.147 176.814 176.870 0.152 0.000 1.223 65 L CA 0.459 55.314 54.840 0.025 0.000 0.864 65 L CB -0.219 41.772 42.059 -0.114 0.000 1.118 65 L HN 0.750 nan 8.230 nan 0.000 0.494 66 A N 6.114 128.902 122.820 -0.054 0.000 2.594 66 A HA 0.754 5.073 4.320 -0.001 0.000 0.291 66 A C -1.204 176.387 177.584 0.011 0.000 1.105 66 A CA -0.673 51.297 52.037 -0.113 0.000 0.694 66 A CB 1.397 19.976 19.000 -0.700 0.000 1.291 66 A HN 0.775 nan 8.150 nan 0.000 0.410 67 M N 2.148 121.874 119.600 0.210 0.000 2.204 67 M HA 0.420 4.899 4.480 -0.001 0.000 0.293 67 M C -1.285 175.296 176.300 0.469 0.000 0.994 67 M CA -0.572 54.954 55.300 0.377 0.000 0.925 67 M CB 1.352 34.225 32.600 0.455 0.000 1.577 67 M HN 0.948 nan 8.290 nan 0.000 0.439 68 D N 1.975 122.676 120.400 0.502 0.000 2.433 68 D HA 0.174 4.813 4.640 -0.001 0.000 0.255 68 D C 1.075 177.579 176.300 0.338 0.000 1.226 68 D CA -0.027 54.212 54.000 0.399 0.000 1.015 68 D CB 0.348 41.264 40.800 0.194 0.000 1.091 68 D HN 0.682 nan 8.370 nan 0.000 0.527 69 T N -4.123 110.600 114.554 0.282 0.000 3.077 69 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 69 T C 0.559 175.396 174.700 0.228 0.000 1.146 69 T CA 0.745 62.999 62.100 0.257 0.000 1.091 69 T CB -0.284 68.713 68.868 0.215 0.000 0.892 69 T HN 0.378 nan 8.240 nan 0.000 0.533 70 D N 0.614 121.077 120.400 0.105 0.000 2.398 70 D HA 0.262 4.902 4.640 -0.001 0.000 0.210 70 D C 1.468 177.516 176.300 -0.420 0.000 1.094 70 D CA 0.578 54.548 54.000 -0.049 0.000 0.839 70 D CB 0.508 41.281 40.800 -0.045 0.000 0.963 70 D HN 0.591 nan 8.370 nan 0.000 0.506 71 G N 1.381 109.928 108.800 -0.421 0.000 2.141 71 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.231 71 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.231 71 G C 0.167 174.932 174.900 -0.225 0.000 0.984 71 G CA -0.233 44.453 45.100 -0.691 0.000 0.660 71 G HN 0.282 nan 8.290 nan 0.000 0.525 72 L N 0.506 121.703 121.223 -0.042 0.000 2.322 72 L HA 0.634 4.973 4.340 -0.001 0.000 0.279 72 L C 0.907 177.896 176.870 0.198 0.000 1.036 72 L CA -1.062 53.804 54.840 0.044 0.000 0.807 72 L CB 1.420 43.493 42.059 0.023 0.000 1.226 72 L HN 0.048 nan 8.230 nan 0.000 0.433 73 L N 3.470 124.794 121.223 0.169 0.000 2.375 73 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 73 L C -0.776 176.250 176.870 0.260 0.000 1.107 73 L CA -0.350 54.602 54.840 0.188 0.000 0.806 73 L CB 0.781 42.888 42.059 0.079 0.000 1.146 73 L HN 0.499 nan 8.230 nan 0.000 0.447 74 Y N -0.058 120.295 120.300 0.089 0.000 2.689 74 Y HA 0.717 5.266 4.550 -0.001 0.000 0.333 74 Y C -0.358 175.592 175.900 0.083 0.000 1.208 74 Y CA -1.478 56.662 58.100 0.066 0.000 1.055 74 Y CB 0.971 39.467 38.460 0.061 0.000 1.304 74 Y HN 0.480 nan 8.280 nan 0.000 0.455 75 G N 0.634 109.508 108.800 0.123 0.000 2.338 75 G HA2 0.457 4.416 3.960 -0.001 0.000 0.298 75 G HA3 0.457 4.416 3.960 -0.001 0.000 0.298 75 G C -1.215 173.764 174.900 0.131 0.000 1.140 75 G CA -0.540 44.584 45.100 0.040 0.000 0.860 75 G HN 0.744 nan 8.290 nan 0.000 0.470 76 S N 1.153 116.892 115.700 0.064 0.000 2.498 76 S HA 0.227 4.696 4.470 -0.001 0.000 0.317 76 S C 1.315 176.021 174.600 0.178 0.000 1.090 76 S CA -0.730 57.564 58.200 0.157 0.000 1.089 76 S CB 1.281 64.538 63.200 0.096 0.000 0.997 76 S HN 0.640 nan 8.310 nan 0.000 0.470 77 Q N 2.758 122.648 119.800 0.151 0.000 2.181 77 Q HA -0.054 4.285 4.340 -0.001 0.000 0.205 77 Q C 0.650 176.742 176.000 0.153 0.000 0.980 77 Q CA 1.042 56.928 55.803 0.138 0.000 0.862 77 Q CB -1.191 27.602 28.738 0.091 0.000 0.905 77 Q HN 0.739 nan 8.270 nan 0.000 0.429 78 T N 0.125 114.728 114.554 0.081 0.000 2.823 78 T HA 0.490 4.839 4.350 -0.001 0.000 0.279 78 T C -2.793 171.770 174.700 -0.228 0.000 0.998 78 T CA -2.331 59.741 62.100 -0.047 0.000 0.994 78 T CB 2.334 71.180 68.868 -0.038 0.000 0.960 78 T HN -0.060 nan 8.240 nan 0.000 0.448 79 P HA 0.245 nan 4.420 nan 0.000 0.280 79 P C -1.079 176.001 177.300 -0.365 0.000 1.300 79 P CA -0.286 62.278 63.100 -0.894 0.000 0.785 79 P CB 0.282 30.967 31.700 -1.692 0.000 0.874 80 N N 1.267 119.878 118.700 -0.148 0.000 2.966 80 N HA 0.197 4.936 4.740 -0.001 0.000 0.314 80 N C 0.781 176.303 175.510 0.021 0.000 1.397 80 N CA -0.916 52.111 53.050 -0.039 0.000 0.776 80 N CB 0.469 38.947 38.487 -0.015 0.000 1.576 80 N HN 0.079 nan 8.380 nan 0.000 0.592 81 E N -0.477 119.717 120.200 -0.011 0.000 2.209 81 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 81 E C 0.333 176.872 176.600 -0.101 0.000 0.993 81 E CA 1.182 57.548 56.400 -0.057 0.000 0.819 81 E CB -0.146 29.509 29.700 -0.074 0.000 0.745 81 E HN 0.599 nan 8.360 nan 0.000 0.477 82 E N -0.520 119.651 120.200 -0.049 0.000 2.511 82 E HA -0.055 4.294 4.350 -0.001 0.000 0.196 82 E C 0.923 177.452 176.600 -0.117 0.000 1.066 82 E CA 0.084 56.453 56.400 -0.051 0.000 0.871 82 E CB 0.166 29.929 29.700 0.105 0.000 0.863 82 E HN 0.301 nan 8.360 nan 0.000 0.520 83 C N 0.379 119.639 119.300 -0.066 0.000 3.038 83 C HA 0.261 4.720 4.460 -0.001 0.000 0.279 83 C C 0.865 175.854 174.990 -0.002 0.000 1.276 83 C CA -0.503 58.567 59.018 0.088 0.000 1.697 83 C CB -0.382 27.507 27.740 0.248 0.000 2.032 83 C HN 0.243 nan 8.230 nan 0.000 0.636 84 L N 1.292 122.314 121.223 -0.335 0.000 2.290 84 L HA 0.468 4.807 4.340 -0.001 0.000 0.284 84 L C -0.787 175.705 176.870 -0.630 0.000 1.078 84 L CA 0.208 54.781 54.840 -0.445 0.000 0.815 84 L CB 0.530 42.349 42.059 -0.399 0.000 1.162 84 L HN 0.123 nan 8.230 nan 0.000 0.435 85 F N 3.009 122.919 119.950 -0.066 0.000 2.540 85 F HA 0.455 4.981 4.527 -0.001 0.000 0.317 85 F C -0.144 175.688 175.800 0.054 0.000 1.104 85 F CA -0.712 57.312 58.000 0.041 0.000 0.913 85 F CB 1.643 40.721 39.000 0.131 0.000 1.170 85 F HN 0.154 nan 8.300 nan 0.000 0.450 86 L N 2.694 124.034 121.223 0.195 0.000 2.325 86 L HA 0.288 4.627 4.340 -0.001 0.000 0.284 86 L C 0.132 177.057 176.870 0.093 0.000 1.089 86 L CA -0.163 54.739 54.840 0.104 0.000 0.836 86 L CB 0.699 42.788 42.059 0.051 0.000 1.184 86 L HN 0.657 nan 8.230 nan 0.000 0.444 87 E N 5.196 125.420 120.200 0.040 0.000 2.167 87 E HA 0.316 4.666 4.350 -0.001 0.000 0.284 87 E C -0.776 175.717 176.600 -0.179 0.000 1.016 87 E CA -0.675 55.620 56.400 -0.176 0.000 0.817 87 E CB 0.707 30.407 29.700 0.001 0.000 1.080 87 E HN 0.444 nan 8.360 nan 0.000 0.397 88 R N 3.054 123.430 120.500 -0.207 0.000 2.867 88 R HA 0.406 4.746 4.340 -0.001 0.000 0.268 88 R C -0.854 175.409 176.300 -0.061 0.000 1.014 88 R CA -1.134 54.906 56.100 -0.100 0.000 0.946 88 R CB 0.954 31.258 30.300 0.008 0.000 1.208 88 R HN 0.516 nan 8.270 nan 0.000 0.477 89 L N 1.086 122.295 121.223 -0.024 0.000 2.395 89 L HA 0.372 4.711 4.340 -0.001 0.000 0.269 89 L C -0.316 176.610 176.870 0.093 0.000 1.133 89 L CA 0.182 55.032 54.840 0.017 0.000 0.812 89 L CB 0.824 42.881 42.059 -0.004 0.000 1.125 89 L HN 0.632 nan 8.230 nan 0.000 0.452 90 E N 2.205 122.494 120.200 0.148 0.000 2.292 90 E HA 0.323 4.672 4.350 -0.001 0.000 0.272 90 E C -0.741 176.002 176.600 0.237 0.000 0.881 90 E CA -0.275 56.244 56.400 0.197 0.000 0.754 90 E CB 1.173 31.015 29.700 0.236 0.000 1.201 90 E HN 0.606 nan 8.360 nan 0.000 0.425 91 E N 2.764 123.068 120.200 0.174 0.000 2.539 91 E HA -0.331 4.019 4.350 -0.001 0.000 0.253 91 E C -0.647 176.043 176.600 0.150 0.000 1.145 91 E CA 0.797 57.301 56.400 0.173 0.000 0.738 91 E CB -1.555 28.309 29.700 0.274 0.000 1.308 91 E HN 0.793 nan 8.360 nan 0.000 0.409 92 N N -2.122 116.642 118.700 0.106 0.000 2.693 92 N HA -0.275 4.465 4.740 -0.001 0.000 0.249 92 N C 0.272 175.837 175.510 0.092 0.000 1.119 92 N CA 1.770 54.864 53.050 0.072 0.000 0.717 92 N CB -0.965 37.553 38.487 0.050 0.000 1.071 92 N HN 0.669 nan 8.380 nan 0.000 0.555 93 H N -2.611 116.428 119.070 -0.052 0.000 1.874 93 H HA 0.255 4.810 4.556 -0.001 0.000 0.163 93 H C -0.297 174.885 175.328 -0.243 0.000 0.956 93 H CA 0.185 56.098 56.048 -0.225 0.000 0.967 93 H CB 0.298 29.786 29.762 -0.456 0.000 0.950 93 H HN 0.146 nan 8.280 nan 0.000 0.345 94 Y N 0.854 121.141 120.300 -0.022 0.000 2.340 94 Y HA 0.379 4.928 4.550 -0.002 0.000 0.327 94 Y C 0.129 176.015 175.900 -0.023 0.000 1.321 94 Y CA -0.719 57.352 58.100 -0.048 0.000 1.433 94 Y CB 0.406 38.892 38.460 0.043 0.000 1.373 94 Y HN 0.176 nan 8.280 nan 0.000 0.538 95 N N -0.236 118.586 118.700 0.203 0.000 2.399 95 N HA 0.495 5.234 4.740 -0.001 0.000 0.295 95 N C -1.048 174.522 175.510 0.100 0.000 1.048 95 N CA -0.638 52.442 53.050 0.049 0.000 0.886 95 N CB 1.572 40.088 38.487 0.048 0.000 1.185 95 N HN 0.657 nan 8.380 nan 0.000 0.487 96 T N -1.508 112.998 114.554 -0.081 0.000 2.906 96 T HA 0.614 4.964 4.350 -0.001 0.000 0.295 96 T C -1.296 173.264 174.700 -0.233 0.000 1.061 96 T CA -0.634 61.524 62.100 0.096 0.000 1.000 96 T CB 0.896 69.933 68.868 0.282 0.000 1.103 96 T HN 0.266 nan 8.240 nan 0.000 0.486 97 Y N 0.660 121.099 120.300 0.231 0.000 2.326 97 Y HA 0.602 5.151 4.550 -0.002 0.000 0.329 97 Y C -0.138 175.888 175.900 0.210 0.000 0.973 97 Y CA -1.153 57.037 58.100 0.151 0.000 1.162 97 Y CB 1.535 39.960 38.460 -0.059 0.000 1.147 97 Y HN 0.593 nan 8.280 nan 0.000 0.456 98 I N 2.269 122.982 120.570 0.239 0.000 2.412 98 I HA 0.225 4.394 4.170 -0.001 0.000 0.296 98 I C 0.260 176.499 176.117 0.203 0.000 0.987 98 I CA -0.846 60.487 61.300 0.055 0.000 1.180 98 I CB 1.810 39.664 38.000 -0.243 0.000 1.340 98 I HN 0.550 nan 8.210 nan 0.000 0.455 99 S N 5.945 121.770 115.700 0.208 0.000 2.546 99 S HA -0.033 4.436 4.470 -0.001 0.000 0.290 99 S C 1.155 175.672 174.600 -0.138 0.000 1.262 99 S CA 0.064 58.256 58.200 -0.014 0.000 1.083 99 S CB 0.399 63.713 63.200 0.191 0.000 0.859 99 S HN 0.760 nan 8.310 nan 0.000 0.495 100 K N 4.682 124.921 120.400 -0.268 0.000 1.985 100 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 100 K C 2.161 178.615 176.600 -0.243 0.000 1.047 100 K CA 1.649 57.810 56.287 -0.210 0.000 0.932 100 K CB -0.370 31.995 32.500 -0.224 0.000 0.716 100 K HN 0.765 nan 8.250 nan 0.000 0.439 101 K N -0.178 120.029 120.400 -0.321 0.000 2.089 101 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 101 K C 0.951 177.195 176.600 -0.593 0.000 1.048 101 K CA 1.735 57.755 56.287 -0.445 0.000 0.926 101 K CB -0.126 32.060 32.500 -0.523 0.000 0.714 101 K HN 0.416 nan 8.250 nan 0.000 0.448 102 H N -0.921 118.011 119.070 -0.229 0.000 2.524 102 H HA 0.232 4.788 4.556 -0.001 0.000 0.299 102 H C 1.157 176.271 175.328 -0.357 0.000 1.074 102 H CA 0.422 56.231 56.048 -0.399 0.000 1.115 102 H CB 0.651 30.046 29.762 -0.612 0.000 1.522 102 H HN 0.314 nan 8.280 nan 0.000 0.543 103 A N 1.526 124.238 122.820 -0.180 0.000 1.978 103 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 103 A C 2.296 179.796 177.584 -0.140 0.000 1.170 103 A CA 1.518 53.467 52.037 -0.147 0.000 0.636 103 A CB -0.013 18.920 19.000 -0.111 0.000 0.810 103 A HN 0.411 nan 8.150 nan 0.000 0.448 104 E N 0.736 120.846 120.200 -0.150 0.000 2.268 104 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 104 E C 1.181 177.713 176.600 -0.115 0.000 0.995 104 E CA 1.348 57.683 56.400 -0.109 0.000 0.836 104 E CB -0.373 29.265 29.700 -0.103 0.000 0.763 104 E HN 0.648 nan 8.360 nan 0.000 0.491 105 K N 0.232 120.495 120.400 -0.228 0.000 2.374 105 K HA 0.079 4.399 4.320 -0.001 0.000 0.196 105 K C -0.299 176.300 176.600 -0.000 0.000 1.023 105 K CA 0.050 56.208 56.287 -0.214 0.000 1.103 105 K CB 0.114 32.218 32.500 -0.661 0.000 0.848 105 K HN -0.049 nan 8.250 nan 0.000 0.528 106 N N 0.428 119.101 118.700 -0.045 0.000 2.738 106 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 106 N C -1.709 173.898 175.510 0.162 0.000 1.047 106 N CA 0.652 53.669 53.050 -0.056 0.000 0.707 106 N CB -1.170 37.414 38.487 0.162 0.000 0.937 106 N HN 0.228 nan 8.380 nan 0.000 0.545 107 W N 0.930 122.165 121.300 -0.108 0.000 2.416 107 W HA 0.427 5.086 4.660 -0.001 0.000 0.318 107 W C 0.326 176.852 176.519 0.012 0.000 1.150 107 W CA -0.578 56.791 57.345 0.041 0.000 1.392 107 W CB -0.572 28.928 29.460 0.067 0.000 1.311 107 W HN 0.001 nan 8.180 nan 0.000 0.436 108 F N 1.390 121.486 119.950 0.243 0.000 2.403 108 F HA 0.430 4.956 4.527 -0.001 0.000 0.326 108 F C 0.560 176.472 175.800 0.187 0.000 1.081 108 F CA -1.387 56.727 58.000 0.189 0.000 1.041 108 F CB 0.251 39.296 39.000 0.074 0.000 1.234 108 F HN -0.281 nan 8.300 nan 0.000 0.503 109 V N 1.377 121.527 119.914 0.394 0.000 2.555 109 V HA 0.603 4.722 4.120 -0.001 0.000 0.286 109 V C 0.393 176.677 176.094 0.316 0.000 1.044 109 V CA 0.092 62.509 62.300 0.195 0.000 1.026 109 V CB 0.475 32.248 31.823 -0.084 0.000 0.981 109 V HN 0.899 nan 8.190 nan 0.000 0.480 110 G N 4.591 113.531 108.800 0.234 0.000 2.742 110 G HA2 0.631 4.591 3.960 -0.001 0.000 0.296 110 G HA3 0.631 4.591 3.960 -0.001 0.000 0.296 110 G C -1.747 173.218 174.900 0.108 0.000 1.436 110 G CA -0.701 44.523 45.100 0.207 0.000 0.928 110 G HN 0.568 nan 8.290 nan 0.000 0.520 111 L N 0.992 122.234 121.223 0.032 0.000 2.346 111 L HA 0.519 4.858 4.340 -0.001 0.000 0.276 111 L C 0.309 177.092 176.870 -0.144 0.000 1.006 111 L CA -0.961 53.844 54.840 -0.059 0.000 0.817 111 L CB 2.408 44.432 42.059 -0.058 0.000 1.272 111 L HN 0.430 nan 8.230 nan 0.000 0.421 112 K N 1.228 121.530 120.400 -0.163 0.000 2.102 112 K HA 0.217 4.536 4.320 -0.001 0.000 0.244 112 K C 0.640 177.122 176.600 -0.197 0.000 1.021 112 K CA -0.473 55.723 56.287 -0.151 0.000 0.913 112 K CB 0.954 33.386 32.500 -0.115 0.000 1.062 112 K HN 0.382 nan 8.250 nan 0.000 0.485 113 K N 0.864 121.205 120.400 -0.098 0.000 2.360 113 K HA -0.143 4.176 4.320 -0.001 0.000 0.201 113 K C 0.953 177.572 176.600 0.031 0.000 1.046 113 K CA 1.471 57.762 56.287 0.007 0.000 0.945 113 K CB -0.155 32.353 32.500 0.013 0.000 0.750 113 K HN 0.495 nan 8.250 nan 0.000 0.464 114 N N -0.732 117.919 118.700 -0.083 0.000 2.322 114 N HA 0.035 4.774 4.740 -0.001 0.000 0.194 114 N C 0.675 176.092 175.510 -0.156 0.000 1.126 114 N CA 0.591 53.612 53.050 -0.049 0.000 0.845 114 N CB 0.669 39.134 38.487 -0.036 0.000 0.976 114 N HN 0.096 nan 8.380 nan 0.000 0.475 115 G N -0.586 107.875 108.800 -0.564 0.000 2.143 115 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 115 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 115 G C -0.085 174.649 174.900 -0.278 0.000 0.991 115 G CA 0.456 45.140 45.100 -0.694 0.000 0.689 115 G HN 0.883 nan 8.290 nan 0.000 0.522 116 S N -1.368 114.207 115.700 -0.208 0.000 2.537 116 S HA 0.612 5.081 4.470 -0.001 0.000 0.301 116 S C 0.682 175.227 174.600 -0.091 0.000 1.092 116 S CA -0.279 57.857 58.200 -0.107 0.000 1.048 116 S CB 1.985 65.141 63.200 -0.073 0.000 1.053 116 S HN 1.649 nan 8.310 nan 0.000 0.501 117 C N 3.149 122.420 119.300 -0.048 0.000 2.596 117 C HA 0.278 4.737 4.460 -0.001 0.000 0.414 117 C C 0.591 175.559 174.990 -0.036 0.000 1.396 117 C CA -0.081 58.922 59.018 -0.025 0.000 1.698 117 C CB -1.334 26.405 27.740 -0.000 0.000 2.572 117 C HN 0.989 nan 8.230 nan 0.000 0.604 118 K N 5.626 126.009 120.400 -0.029 0.000 2.262 118 K HA 0.318 4.637 4.320 -0.001 0.000 0.282 118 K C 0.276 176.845 176.600 -0.051 0.000 1.066 118 K CA -0.265 55.996 56.287 -0.043 0.000 0.901 118 K CB 0.391 32.867 32.500 -0.039 0.000 1.089 118 K HN 0.813 nan 8.250 nan 0.000 0.476 119 R N 2.533 122.976 120.500 -0.095 0.000 2.538 119 R HA -0.059 4.280 4.340 -0.001 0.000 0.282 119 R C 1.460 177.602 176.300 -0.262 0.000 1.009 119 R CA 0.440 56.431 56.100 -0.182 0.000 1.063 119 R CB 0.334 30.510 30.300 -0.207 0.000 0.945 119 R HN 0.995 nan 8.270 nan 0.000 0.414 120 G N 4.984 113.532 108.800 -0.420 0.000 2.624 120 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.221 120 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.221 120 G C -0.945 173.554 174.900 -0.668 0.000 1.169 120 G CA 0.689 45.446 45.100 -0.572 0.000 0.771 120 G HN 0.526 nan 8.290 nan 0.000 0.598 121 P HA -0.094 nan 4.420 nan 0.000 0.218 121 P C 1.717 178.967 177.300 -0.082 0.000 1.146 121 P CA 1.046 63.956 63.100 -0.317 0.000 0.813 121 P CB 0.057 31.597 31.700 -0.266 0.000 0.778 122 R N -1.059 119.374 120.500 -0.111 0.000 2.246 122 R HA 0.100 4.439 4.340 -0.001 0.000 0.199 122 R C 1.173 177.516 176.300 0.073 0.000 0.984 122 R CA 0.670 56.758 56.100 -0.021 0.000 1.015 122 R CB -1.781 28.490 30.300 -0.047 0.000 0.930 122 R HN 0.297 nan 8.270 nan 0.000 0.475 123 T N 0.532 115.141 114.554 0.092 0.000 2.849 123 T HA 0.387 4.737 4.350 -0.001 0.000 0.284 123 T C 0.180 175.037 174.700 0.261 0.000 1.004 123 T CA -0.483 61.694 62.100 0.127 0.000 1.021 123 T CB 1.219 70.185 68.868 0.163 0.000 1.013 123 T HN 0.508 nan 8.240 nan 0.000 0.527 124 H N -1.243 117.712 119.070 -0.191 0.000 2.951 124 H HA 0.155 4.711 4.556 -0.001 0.000 0.292 124 H C -1.831 173.233 175.328 -0.440 0.000 1.412 124 H CA -1.005 54.941 56.048 -0.169 0.000 1.206 124 H CB -0.454 29.335 29.762 0.045 0.000 1.862 124 H HN 0.599 nan 8.280 nan 0.000 0.502 125 Y N 0.700 120.834 120.300 -0.277 0.000 2.788 125 Y HA 0.275 4.824 4.550 -0.002 0.000 0.341 125 Y C 1.976 177.633 175.900 -0.405 0.000 1.258 125 Y CA 2.835 60.746 58.100 -0.316 0.000 1.503 125 Y CB 0.179 38.638 38.460 -0.002 0.000 1.325 125 Y HN 1.037 nan 8.280 nan 0.000 0.614 126 G N 1.234 109.932 108.800 -0.170 0.000 2.176 126 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.232 126 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.232 126 G C -0.112 174.605 174.900 -0.305 0.000 0.986 126 G CA -0.249 44.735 45.100 -0.194 0.000 0.643 126 G HN 0.554 nan 8.290 nan 0.000 0.522 127 Q N -0.133 119.400 119.800 -0.445 0.000 2.222 127 Q HA 0.554 4.893 4.340 -0.001 0.000 0.252 127 Q C 0.753 176.549 176.000 -0.341 0.000 0.926 127 Q CA -0.965 54.611 55.803 -0.379 0.000 0.899 127 Q CB 1.312 29.797 28.738 -0.421 0.000 1.250 127 Q HN -0.028 nan 8.270 nan 0.000 0.441 128 K N 0.980 121.206 120.400 -0.290 0.000 2.217 128 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 128 K C 1.718 178.093 176.600 -0.374 0.000 1.051 128 K CA 0.943 57.032 56.287 -0.331 0.000 0.952 128 K CB -0.320 32.025 32.500 -0.258 0.000 0.736 128 K HN 0.714 nan 8.250 nan 0.000 0.453 129 A N 1.915 124.550 122.820 -0.308 0.000 2.024 129 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 129 A C 2.029 179.429 177.584 -0.307 0.000 1.164 129 A CA 1.498 53.362 52.037 -0.288 0.000 0.643 129 A CB -0.704 18.184 19.000 -0.186 0.000 0.806 129 A HN 0.465 nan 8.150 nan 0.000 0.451 130 I N -3.308 117.085 120.570 -0.295 0.000 3.728 130 I HA 0.287 4.457 4.170 -0.001 0.000 0.307 130 I C -0.131 175.922 176.117 -0.107 0.000 1.276 130 I CA -0.169 61.052 61.300 -0.132 0.000 1.285 130 I CB -0.091 37.700 38.000 -0.348 0.000 1.038 130 I HN -0.004 nan 8.210 nan 0.000 0.445 131 L N 2.146 123.128 121.223 -0.402 0.000 2.281 131 L HA 0.436 4.776 4.340 -0.001 0.000 0.285 131 L C -0.977 175.599 176.870 -0.491 0.000 1.074 131 L CA -0.090 54.516 54.840 -0.390 0.000 0.817 131 L CB 0.548 42.146 42.059 -0.768 0.000 1.168 131 L HN 0.024 nan 8.230 nan 0.000 0.434 132 F N 3.346 123.342 119.950 0.076 0.000 2.577 132 F HA 0.562 5.088 4.527 -0.001 0.000 0.318 132 F C -0.415 175.509 175.800 0.207 0.000 1.065 132 F CA -0.788 57.286 58.000 0.125 0.000 0.929 132 F CB 1.937 41.053 39.000 0.193 0.000 1.237 132 F HN 0.128 nan 8.300 nan 0.000 0.468 133 L N 4.603 126.059 121.223 0.387 0.000 2.341 133 L HA 0.580 4.919 4.340 -0.001 0.000 0.278 133 L C -2.496 174.546 176.870 0.288 0.000 1.005 133 L CA -2.596 52.408 54.840 0.274 0.000 0.818 133 L CB 1.957 44.171 42.059 0.259 0.000 1.259 133 L HN 0.225 nan 8.230 nan 0.000 0.418 134 P HA 0.340 nan 4.420 nan 0.000 0.291 134 P C -1.149 176.238 177.300 0.145 0.000 1.340 134 P CA -0.292 62.920 63.100 0.187 0.000 0.799 134 P CB 0.830 32.619 31.700 0.149 0.000 0.917 135 L N 5.751 127.081 121.223 0.178 0.000 2.322 135 L HA 0.585 4.924 4.340 -0.001 0.000 0.269 135 L C -2.285 174.644 176.870 0.099 0.000 1.012 135 L CA -3.016 51.906 54.840 0.137 0.000 0.815 135 L CB 1.626 43.795 42.059 0.184 0.000 1.295 135 L HN 0.091 nan 8.230 nan 0.000 0.438 136 P HA 0.046 nan 4.420 nan 0.000 0.269 136 P C -0.469 176.842 177.300 0.018 0.000 1.215 136 P CA -0.342 62.778 63.100 0.032 0.000 0.780 136 P CB 0.665 32.375 31.700 0.017 0.000 0.898 137 V N 0.000 119.914 119.914 0.001 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556