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 2wiw_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTRFERDLLV ELWKAGFAAI RVAGSGVSPF PCPDIVAGNG RTYLAIEVKM DATA SEQUENCE RKELPLYLSA DEVEQLVTFA RGFGAEAYVA LKLPRKKWRF FPVQMLERTE DATA SEQUENCE KNFKIDESVY PLGLEIAEVA 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.963 174.900 0.105 0.000 0.946 5 G CA 0.000 45.173 45.100 0.121 0.000 0.502 6 T N 1.061 115.633 114.554 0.030 0.000 2.833 6 T HA -0.029 4.322 4.350 0.002 0.000 0.269 6 T C 2.193 176.895 174.700 0.003 0.000 1.054 6 T CA 1.691 63.807 62.100 0.026 0.000 1.135 6 T CB -0.113 68.754 68.868 -0.001 0.000 0.869 6 T HN 0.302 nan 8.240 nan 0.000 0.466 7 R N 0.069 120.512 120.500 -0.095 0.000 2.080 7 R HA -0.111 4.230 4.340 0.002 0.000 0.236 7 R C 1.945 178.199 176.300 -0.077 0.000 1.137 7 R CA 1.674 57.665 56.100 -0.183 0.000 0.943 7 R CB -0.404 29.640 30.300 -0.426 0.000 0.846 7 R HN 0.344 nan 8.270 nan 0.000 0.431 8 F N 0.927 120.979 119.950 0.169 0.000 2.293 8 F HA -0.052 4.476 4.527 0.002 0.000 0.300 8 F C 2.398 178.445 175.800 0.411 0.000 1.086 8 F CA 1.266 59.464 58.000 0.329 0.000 1.375 8 F CB -0.521 38.657 39.000 0.297 0.000 1.045 8 F HN 0.246 nan 8.300 nan 0.000 0.516 9 E N 0.370 120.802 120.200 0.387 0.000 2.072 9 E HA -0.208 4.143 4.350 0.002 0.000 0.191 9 E C 2.595 179.234 176.600 0.066 0.000 0.985 9 E CA 0.709 57.208 56.400 0.164 0.000 0.801 9 E CB -0.051 29.711 29.700 0.103 0.000 0.750 9 E HN 0.048 nan 8.360 nan 0.000 0.452 10 R N 1.015 121.561 120.500 0.077 0.000 2.091 10 R HA -0.188 4.153 4.340 0.002 0.000 0.238 10 R C 1.303 177.646 176.300 0.072 0.000 1.136 10 R CA 2.116 58.239 56.100 0.039 0.000 0.959 10 R CB -0.611 29.700 30.300 0.018 0.000 0.856 10 R HN 0.248 nan 8.270 nan 0.000 0.437 11 D N 0.942 121.438 120.400 0.162 0.000 2.149 11 D HA -0.175 4.466 4.640 0.002 0.000 0.198 11 D C 1.902 178.288 176.300 0.143 0.000 0.990 11 D CA 0.920 55.054 54.000 0.224 0.000 0.839 11 D CB -0.309 40.739 40.800 0.413 0.000 0.948 11 D HN 0.193 nan 8.370 nan 0.000 0.460 12 L N 0.570 121.769 121.223 -0.040 0.000 2.017 12 L HA -0.086 4.256 4.340 0.002 0.000 0.208 12 L C 2.126 178.904 176.870 -0.153 0.000 1.073 12 L CA 1.392 55.983 54.840 -0.414 0.000 0.745 12 L CB -0.675 40.743 42.059 -1.067 0.000 0.894 12 L HN -0.006 nan 8.230 nan 0.000 0.432 13 L N -1.664 119.507 121.223 -0.087 0.000 2.083 13 L HA -0.190 4.152 4.340 0.002 0.000 0.209 13 L C 2.410 179.335 176.870 0.093 0.000 1.083 13 L CA 0.923 55.755 54.840 -0.014 0.000 0.752 13 L CB -0.589 41.456 42.059 -0.024 0.000 0.899 13 L HN 0.112 nan 8.230 nan 0.000 0.433 14 V N -0.654 119.325 119.914 0.109 0.000 2.427 14 V HA -0.210 3.911 4.120 0.002 0.000 0.248 14 V C 2.510 178.780 176.094 0.294 0.000 1.051 14 V CA 1.465 63.902 62.300 0.228 0.000 1.048 14 V CB -0.436 31.490 31.823 0.170 0.000 0.666 14 V HN 0.414 nan 8.190 nan 0.000 0.456 15 E N 0.120 120.433 120.200 0.189 0.000 2.077 15 E HA -0.192 4.160 4.350 0.002 0.000 0.193 15 E C 2.232 178.916 176.600 0.140 0.000 0.989 15 E CA 1.230 57.729 56.400 0.165 0.000 0.800 15 E CB -0.275 29.526 29.700 0.169 0.000 0.746 15 E HN 0.512 nan 8.360 nan 0.000 0.452 16 L N -0.567 120.728 121.223 0.120 0.000 2.046 16 L HA -0.165 4.176 4.340 0.002 0.000 0.208 16 L C 2.450 179.462 176.870 0.237 0.000 1.077 16 L CA 1.312 56.220 54.840 0.114 0.000 0.747 16 L CB -0.463 41.599 42.059 0.005 0.000 0.896 16 L HN 0.252 nan 8.230 nan 0.000 0.432 17 W N 1.398 122.734 121.300 0.060 0.000 2.358 17 W HA -0.206 4.455 4.660 0.003 0.000 0.303 17 W C 2.336 178.876 176.519 0.034 0.000 1.208 17 W CA 1.380 58.755 57.345 0.050 0.000 1.274 17 W CB -0.042 29.435 29.460 0.027 0.000 1.138 17 W HN -0.110 nan 8.180 nan 0.000 0.515 18 K N -0.068 120.250 120.400 -0.136 0.000 2.283 18 K HA -0.033 4.288 4.320 0.002 0.000 0.202 18 K C 1.980 178.420 176.600 -0.267 0.000 1.048 18 K CA 1.087 57.138 56.287 -0.392 0.000 0.948 18 K CB -0.389 32.040 32.500 -0.119 0.000 0.742 18 K HN 0.182 nan 8.250 nan 0.000 0.458 19 A N 0.367 123.124 122.820 -0.106 0.000 2.238 19 A HA 0.205 4.526 4.320 0.002 0.000 0.208 19 A C 1.285 178.739 177.584 -0.218 0.000 1.177 19 A CA 0.766 52.753 52.037 -0.083 0.000 0.804 19 A CB -0.191 18.855 19.000 0.078 0.000 0.823 19 A HN 0.392 nan 8.150 nan 0.000 0.482 20 G N -2.131 106.503 108.800 -0.275 0.000 2.144 20 G HA2 -0.210 3.752 3.960 0.002 0.000 0.218 20 G HA3 -0.210 3.752 3.960 0.002 0.000 0.218 20 G C -0.135 174.531 174.900 -0.390 0.000 0.988 20 G CA -0.072 44.806 45.100 -0.369 0.000 0.659 20 G HN 0.290 nan 8.290 nan 0.000 0.522 21 F N 1.460 121.342 119.950 -0.114 0.000 2.404 21 F HA 0.698 5.225 4.527 0.001 0.000 0.339 21 F C 0.844 176.659 175.800 0.025 0.000 1.105 21 F CA -0.239 57.719 58.000 -0.069 0.000 1.087 21 F CB 1.741 40.685 39.000 -0.093 0.000 1.143 21 F HN 0.279 nan 8.300 nan 0.000 0.491 22 A N 2.704 125.649 122.820 0.208 0.000 2.354 22 A HA 0.718 5.039 4.320 0.002 0.000 0.281 22 A C -0.410 177.284 177.584 0.183 0.000 1.174 22 A CA -0.170 51.985 52.037 0.198 0.000 0.828 22 A CB -0.272 18.817 19.000 0.149 0.000 1.099 22 A HN 0.886 nan 8.150 nan 0.000 0.516 23 A N 2.806 125.712 122.820 0.144 0.000 2.374 23 A HA 0.714 5.035 4.320 0.002 0.000 0.305 23 A C -0.489 177.120 177.584 0.041 0.000 1.053 23 A CA -0.519 51.562 52.037 0.073 0.000 0.726 23 A CB 0.689 19.713 19.000 0.039 0.000 1.229 23 A HN 1.607 nan 8.150 nan 0.000 0.431 24 I N -1.162 119.419 120.570 0.018 0.000 2.646 24 I HA 0.703 4.875 4.170 0.002 0.000 0.299 24 I C -0.083 176.016 176.117 -0.029 0.000 1.036 24 I CA -0.864 60.438 61.300 0.003 0.000 1.074 24 I CB 1.705 39.719 38.000 0.024 0.000 1.258 24 I HN 0.564 nan 8.210 nan 0.000 0.430 25 R N 3.194 123.676 120.500 -0.031 0.000 2.357 25 R HA 0.608 4.949 4.340 0.002 0.000 0.296 25 R C -1.011 175.264 176.300 -0.041 0.000 1.052 25 R CA -0.913 55.161 56.100 -0.044 0.000 0.988 25 R CB 1.607 31.886 30.300 -0.034 0.000 1.025 25 R HN 0.541 nan 8.270 nan 0.000 0.469 26 V N 2.738 122.615 119.914 -0.063 0.000 2.432 26 V HA 0.140 4.261 4.120 0.002 0.000 0.275 26 V C 0.952 177.022 176.094 -0.040 0.000 1.043 26 V CA 0.174 62.435 62.300 -0.065 0.000 0.925 26 V CB 1.255 33.001 31.823 -0.129 0.000 0.985 26 V HN 1.005 nan 8.190 nan 0.000 0.466 27 A N 3.703 126.510 122.820 -0.021 0.000 1.956 27 A HA 0.678 4.999 4.320 0.002 0.000 0.212 27 A C 1.054 178.634 177.584 -0.007 0.000 1.188 27 A CA 0.952 52.983 52.037 -0.010 0.000 0.675 27 A CB 0.018 19.017 19.000 -0.001 0.000 0.845 27 A HN 1.361 nan 8.150 nan 0.000 0.455 28 G N -2.091 106.705 108.800 -0.006 0.000 2.313 28 G HA2 0.400 4.361 3.960 0.002 0.000 0.296 28 G HA3 0.400 4.361 3.960 0.002 0.000 0.296 28 G C 0.104 175.017 174.900 0.023 0.000 1.356 28 G CA 0.587 45.689 45.100 0.003 0.000 0.833 28 G HN 0.861 nan 8.290 nan 0.000 0.552 29 S N -1.692 114.031 115.700 0.038 0.000 2.603 29 S HA 0.455 4.926 4.470 0.002 0.000 0.232 29 S C 1.853 176.487 174.600 0.057 0.000 1.016 29 S CA 1.247 59.489 58.200 0.071 0.000 0.976 29 S CB 0.622 63.886 63.200 0.107 0.000 0.921 29 S HN 2.864 nan 8.310 nan 0.000 0.516 30 G N 1.182 110.002 108.800 0.033 0.000 2.245 30 G HA2 -0.377 3.584 3.960 0.002 0.000 0.264 30 G HA3 -0.377 3.584 3.960 0.002 0.000 0.264 30 G C 0.912 175.823 174.900 0.017 0.000 0.985 30 G CA 1.007 46.120 45.100 0.022 0.000 0.625 30 G HN 1.500 nan 8.290 nan 0.000 0.536 31 V N -3.300 116.631 119.914 0.028 0.000 3.484 31 V HA 0.642 4.764 4.120 0.002 0.000 0.252 31 V C 1.104 177.209 176.094 0.018 0.000 1.282 31 V CA 1.315 63.630 62.300 0.026 0.000 1.104 31 V CB 0.642 32.490 31.823 0.042 0.000 0.868 31 V HN 0.791 nan 8.190 nan 0.000 0.457 32 S N 0.961 116.677 115.700 0.025 0.000 2.608 32 S HA 0.615 5.087 4.470 0.002 0.000 0.291 32 S C -1.477 173.085 174.600 -0.064 0.000 1.146 32 S CA -0.886 57.325 58.200 0.019 0.000 1.043 32 S CB 1.456 64.708 63.200 0.085 0.000 1.037 32 S HN 0.314 nan 8.310 nan 0.000 0.520 33 P HA 0.183 nan 4.420 nan 0.000 0.225 33 P C -0.724 176.227 177.300 -0.582 0.000 1.156 33 P CA 0.704 63.530 63.100 -0.456 0.000 0.787 33 P CB 0.059 31.319 31.700 -0.734 0.000 0.802 34 F N 0.059 120.012 119.950 0.005 0.000 2.495 34 F HA 0.425 4.954 4.527 0.003 0.000 0.327 34 F C -2.225 173.566 175.800 -0.016 0.000 1.103 34 F CA -3.191 54.807 58.000 -0.004 0.000 0.949 34 F CB 0.532 39.530 39.000 -0.002 0.000 1.142 34 F HN -0.331 nan 8.300 nan 0.000 0.457 35 P HA 0.236 nan 4.420 nan 0.000 0.276 35 P C -1.006 176.294 177.300 0.000 0.000 1.243 35 P CA -0.202 62.924 63.100 0.042 0.000 0.768 35 P CB 0.779 32.492 31.700 0.022 0.000 0.856 36 C N 6.058 125.306 119.300 -0.088 0.000 2.811 36 C HA 0.637 5.098 4.460 0.002 0.000 0.352 36 C C -2.456 172.233 174.990 -0.501 0.000 1.098 36 C CA -1.735 57.169 59.018 -0.189 0.000 1.295 36 C CB 1.065 28.751 27.740 -0.090 0.000 1.758 36 C HN 0.475 nan 8.230 nan 0.000 0.488 37 P HA 0.394 nan 4.420 nan 0.000 0.341 37 P C 0.191 177.353 177.300 -0.229 0.000 1.332 37 P CA 0.331 63.224 63.100 -0.346 0.000 0.769 37 P CB 0.887 32.378 31.700 -0.349 0.000 1.726 38 D N -1.286 119.023 120.400 -0.152 0.000 2.259 38 D HA 0.176 4.817 4.640 0.002 0.000 0.216 38 D C 0.659 176.888 176.300 -0.119 0.000 0.961 38 D CA 1.116 55.052 54.000 -0.107 0.000 0.878 38 D CB 0.381 41.142 40.800 -0.064 0.000 1.009 38 D HN 0.225 nan 8.370 nan 0.000 0.490 39 I N 0.852 121.342 120.570 -0.134 0.000 2.647 39 I HA 0.242 4.413 4.170 0.002 0.000 0.295 39 I C -0.901 175.128 176.117 -0.146 0.000 1.078 39 I CA -0.837 60.387 61.300 -0.126 0.000 1.048 39 I CB 3.257 41.186 38.000 -0.119 0.000 1.239 39 I HN -0.385 nan 8.210 nan 0.000 0.421 40 V N 4.316 124.153 119.914 -0.127 0.000 2.540 40 V HA 0.856 4.977 4.120 0.002 0.000 0.302 40 V C -0.186 175.881 176.094 -0.044 0.000 1.035 40 V CA -0.385 61.841 62.300 -0.123 0.000 0.873 40 V CB 1.670 33.380 31.823 -0.189 0.000 0.992 40 V HN 0.857 nan 8.190 nan 0.000 0.428 41 A N 3.066 125.871 122.820 -0.024 0.000 2.498 41 A HA 1.027 5.349 4.320 0.002 0.000 0.298 41 A C -0.252 177.434 177.584 0.168 0.000 1.075 41 A CA -0.178 51.874 52.037 0.025 0.000 0.714 41 A CB 2.244 21.127 19.000 -0.195 0.000 1.299 41 A HN 1.309 nan 8.150 nan 0.000 0.407 42 G N -0.037 108.928 108.800 0.275 0.000 2.733 42 G HA2 0.484 4.446 3.960 0.002 0.000 0.297 42 G HA3 0.484 4.446 3.960 0.002 0.000 0.297 42 G C -0.647 174.306 174.900 0.088 0.000 1.422 42 G CA -0.149 45.045 45.100 0.156 0.000 0.942 42 G HN 1.095 nan 8.290 nan 0.000 0.510 43 N N -0.473 118.104 118.700 -0.205 0.000 2.197 43 N HA 0.314 5.055 4.740 0.002 0.000 0.228 43 N C 1.297 176.633 175.510 -0.290 0.000 1.212 43 N CA 0.667 53.504 53.050 -0.356 0.000 0.883 43 N CB 1.008 39.022 38.487 -0.787 0.000 1.107 43 N HN 1.731 nan 8.380 nan 0.000 0.519 44 G N 0.580 109.197 108.800 -0.305 0.000 2.232 44 G HA2 -0.332 3.629 3.960 0.002 0.000 0.226 44 G HA3 -0.332 3.629 3.960 0.002 0.000 0.226 44 G C 1.036 175.832 174.900 -0.173 0.000 0.996 44 G CA 0.441 45.437 45.100 -0.173 0.000 0.626 44 G HN 0.564 nan 8.290 nan 0.000 0.509 45 R N -0.185 120.147 120.500 -0.279 0.000 2.562 45 R HA 0.331 4.672 4.340 0.002 0.000 0.191 45 R C 0.415 176.629 176.300 -0.144 0.000 0.835 45 R CA 1.630 57.645 56.100 -0.141 0.000 1.036 45 R CB 0.012 30.244 30.300 -0.113 0.000 1.437 45 R HN 0.251 nan 8.270 nan 0.000 0.654 46 T N 1.010 115.423 114.554 -0.234 0.000 2.797 46 T HA 0.522 4.874 4.350 0.002 0.000 0.279 46 T C -1.457 173.128 174.700 -0.191 0.000 0.991 46 T CA -0.166 61.902 62.100 -0.055 0.000 0.979 46 T CB 1.061 69.990 68.868 0.100 0.000 0.943 46 T HN 0.031 nan 8.240 nan 0.000 0.444 47 Y N 2.093 122.514 120.300 0.201 0.000 2.409 47 Y HA 0.635 5.186 4.550 0.002 0.000 0.343 47 Y C -0.169 175.814 175.900 0.139 0.000 0.973 47 Y CA -1.163 57.062 58.100 0.208 0.000 1.064 47 Y CB 1.348 39.973 38.460 0.276 0.000 1.207 47 Y HN 0.355 nan 8.280 nan 0.000 0.452 48 L N 3.152 124.474 121.223 0.165 0.000 2.362 48 L HA 0.859 5.200 4.340 0.002 0.000 0.275 48 L C -0.501 176.397 176.870 0.047 0.000 0.998 48 L CA -1.135 53.730 54.840 0.042 0.000 0.820 48 L CB 1.938 43.836 42.059 -0.269 0.000 1.270 48 L HN 0.728 nan 8.230 nan 0.000 0.415 49 A N 5.211 128.104 122.820 0.123 0.000 2.273 49 A HA 0.803 5.124 4.320 0.002 0.000 0.315 49 A C -0.657 176.972 177.584 0.074 0.000 1.256 49 A CA -0.328 51.758 52.037 0.082 0.000 0.851 49 A CB 0.370 19.519 19.000 0.249 0.000 1.172 49 A HN 0.659 nan 8.150 nan 0.000 0.508 50 I N 1.715 122.280 120.570 -0.008 0.000 2.406 50 I HA 0.328 4.499 4.170 0.002 0.000 0.290 50 I C -0.234 175.878 176.117 -0.007 0.000 0.999 50 I CA -0.594 60.729 61.300 0.038 0.000 1.124 50 I CB 2.059 40.062 38.000 0.005 0.000 1.289 50 I HN 0.704 nan 8.210 nan 0.000 0.441 51 E N 5.667 125.887 120.200 0.033 0.000 2.174 51 E HA 0.428 4.780 4.350 0.002 0.000 0.282 51 E C -1.349 175.279 176.600 0.046 0.000 0.992 51 E CA -0.393 56.014 56.400 0.011 0.000 0.803 51 E CB 1.383 31.086 29.700 0.006 0.000 1.090 51 E HN 0.316 nan 8.360 nan 0.000 0.396 52 V N 6.091 126.026 119.914 0.035 0.000 2.398 52 V HA 0.492 4.613 4.120 0.002 0.000 0.286 52 V C -0.303 175.881 176.094 0.150 0.000 1.026 52 V CA -0.730 61.620 62.300 0.082 0.000 0.868 52 V CB 1.431 33.252 31.823 -0.003 0.000 0.982 52 V HN 0.570 nan 8.190 nan 0.000 0.443 53 K N 5.556 126.097 120.400 0.236 0.000 2.468 53 K HA 0.679 5.000 4.320 0.002 0.000 0.252 53 K C -1.174 175.492 176.600 0.110 0.000 0.932 53 K CA -0.571 55.802 56.287 0.142 0.000 0.794 53 K CB 2.784 35.323 32.500 0.066 0.000 1.241 53 K HN 0.571 nan 8.250 nan 0.000 0.428 54 M N 2.495 122.116 119.600 0.035 0.000 2.383 54 M HA 0.520 5.001 4.480 0.002 0.000 0.325 54 M C -0.328 175.918 176.300 -0.090 0.000 1.092 54 M CA -0.859 54.384 55.300 -0.095 0.000 0.961 54 M CB 1.947 34.510 32.600 -0.062 0.000 1.672 54 M HN 0.136 nan 8.290 nan 0.000 0.438 55 R N 1.232 121.642 120.500 -0.151 0.000 2.651 55 R HA 0.311 4.652 4.340 0.002 0.000 0.278 55 R C 0.037 176.247 176.300 -0.150 0.000 1.010 55 R CA -0.709 55.317 56.100 -0.124 0.000 0.896 55 R CB 1.948 32.171 30.300 -0.128 0.000 1.211 55 R HN 0.727 nan 8.270 nan 0.000 0.456 56 K N 1.086 121.421 120.400 -0.108 0.000 2.211 56 K HA -0.102 4.219 4.320 0.002 0.000 0.203 56 K C -0.090 176.433 176.600 -0.129 0.000 1.050 56 K CA 1.592 57.816 56.287 -0.105 0.000 0.945 56 K CB 0.530 32.991 32.500 -0.065 0.000 0.732 56 K HN 0.722 nan 8.250 nan 0.000 0.451 57 E N -1.034 119.085 120.200 -0.134 0.000 2.422 57 E HA 0.176 4.527 4.350 0.002 0.000 0.280 57 E C -1.089 175.406 176.600 -0.176 0.000 1.091 57 E CA -0.889 55.413 56.400 -0.162 0.000 0.849 57 E CB 0.519 30.147 29.700 -0.120 0.000 1.353 57 E HN -0.087 nan 8.360 nan 0.000 0.449 58 L N 0.847 121.940 121.223 -0.216 0.000 2.464 58 L HA 0.402 4.743 4.340 0.002 0.000 0.264 58 L C -1.916 174.856 176.870 -0.165 0.000 1.199 58 L CA -1.641 53.064 54.840 -0.225 0.000 0.818 58 L CB -0.104 41.804 42.059 -0.251 0.000 1.102 58 L HN 0.498 nan 8.230 nan 0.000 0.473 59 P HA 0.275 nan 4.420 nan 0.000 0.282 59 P C -1.068 175.986 177.300 -0.410 0.000 1.259 59 P CA -0.754 62.120 63.100 -0.377 0.000 0.826 59 P CB 0.972 32.306 31.700 -0.610 0.000 1.064 60 L N 2.604 123.597 121.223 -0.384 0.000 2.313 60 L HA 0.328 4.669 4.340 0.002 0.000 0.282 60 L C -1.207 175.433 176.870 -0.384 0.000 1.092 60 L CA -0.261 54.409 54.840 -0.283 0.000 0.831 60 L CB -0.714 41.219 42.059 -0.210 0.000 1.159 60 L HN 0.184 nan 8.230 nan 0.000 0.442 61 Y N 5.422 125.701 120.300 -0.034 0.000 2.342 61 Y HA 0.629 5.180 4.550 0.002 0.000 0.334 61 Y C -0.425 175.480 175.900 0.008 0.000 1.067 61 Y CA -0.454 57.642 58.100 -0.007 0.000 1.128 61 Y CB 1.447 39.901 38.460 -0.010 0.000 1.200 61 Y HN 0.450 nan 8.280 nan 0.000 0.464 62 L N 2.557 123.899 121.223 0.199 0.000 2.365 62 L HA 0.530 4.871 4.340 0.002 0.000 0.273 62 L C 0.039 177.026 176.870 0.195 0.000 1.000 62 L CA -0.741 54.182 54.840 0.139 0.000 0.819 62 L CB 2.049 44.150 42.059 0.071 0.000 1.284 62 L HN 0.680 nan 8.230 nan 0.000 0.418 63 S N 1.198 116.967 115.700 0.115 0.000 2.585 63 S HA 0.394 4.865 4.470 0.002 0.000 0.273 63 S C 1.277 175.996 174.600 0.198 0.000 1.339 63 S CA -0.069 58.202 58.200 0.119 0.000 1.028 63 S CB 1.377 64.596 63.200 0.032 0.000 0.906 63 S HN 0.757 nan 8.310 nan 0.000 0.528 64 A N 1.606 124.570 122.820 0.239 0.000 1.940 64 A HA -0.109 4.212 4.320 0.002 0.000 0.219 64 A C 1.735 179.404 177.584 0.141 0.000 1.176 64 A CA 1.911 54.138 52.037 0.317 0.000 0.631 64 A CB -1.148 17.984 19.000 0.220 0.000 0.814 64 A HN 0.883 nan 8.150 nan 0.000 0.446 65 D N -0.375 120.065 120.400 0.067 0.000 2.117 65 D HA -0.156 4.485 4.640 0.002 0.000 0.197 65 D C 2.159 178.449 176.300 -0.017 0.000 0.987 65 D CA 1.601 55.611 54.000 0.017 0.000 0.829 65 D CB -0.314 40.473 40.800 -0.021 0.000 0.961 65 D HN 0.846 nan 8.370 nan 0.000 0.460 66 E N 0.447 120.623 120.200 -0.039 0.000 2.152 66 E HA -0.104 4.247 4.350 0.002 0.000 0.192 66 E C 1.926 178.481 176.600 -0.074 0.000 0.983 66 E CA 0.836 57.196 56.400 -0.067 0.000 0.818 66 E CB -0.208 29.444 29.700 -0.080 0.000 0.758 66 E HN 0.077 nan 8.360 nan 0.000 0.467 67 V N 1.816 121.662 119.914 -0.114 0.000 2.427 67 V HA -0.241 3.880 4.120 0.002 0.000 0.248 67 V C 2.512 178.521 176.094 -0.141 0.000 1.051 67 V CA 2.159 64.316 62.300 -0.238 0.000 1.048 67 V CB -0.608 30.822 31.823 -0.656 0.000 0.666 67 V HN 0.391 nan 8.190 nan 0.000 0.456 68 E N 0.050 120.215 120.200 -0.058 0.000 2.051 68 E HA -0.273 4.078 4.350 0.002 0.000 0.192 68 E C 2.261 178.873 176.600 0.020 0.000 0.991 68 E CA 1.510 57.909 56.400 -0.001 0.000 0.799 68 E CB -0.125 29.598 29.700 0.038 0.000 0.748 68 E HN 0.668 nan 8.360 nan 0.000 0.449 69 Q N 0.049 119.862 119.800 0.021 0.000 2.084 69 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 69 Q C 2.395 178.444 176.000 0.081 0.000 0.978 69 Q CA 1.373 57.209 55.803 0.055 0.000 0.844 69 Q CB -0.163 28.597 28.738 0.037 0.000 0.898 69 Q HN 0.310 nan 8.270 nan 0.000 0.426 70 L N 0.058 121.301 121.223 0.034 0.000 2.056 70 L HA -0.125 4.216 4.340 0.002 0.000 0.207 70 L C 2.104 179.039 176.870 0.109 0.000 1.078 70 L CA 1.388 56.262 54.840 0.058 0.000 0.749 70 L CB -0.418 41.637 42.059 -0.007 0.000 0.901 70 L HN -0.044 nan 8.230 nan 0.000 0.433 71 V N -0.631 119.309 119.914 0.044 0.000 2.427 71 V HA -0.262 3.859 4.120 0.002 0.000 0.248 71 V C 2.459 178.598 176.094 0.075 0.000 1.051 71 V CA 2.144 64.470 62.300 0.043 0.000 1.048 71 V CB -0.920 30.900 31.823 -0.005 0.000 0.666 71 V HN 0.550 nan 8.190 nan 0.000 0.456 72 T N -0.044 114.562 114.554 0.087 0.000 2.777 72 T HA -0.162 4.189 4.350 0.002 0.000 0.266 72 T C 1.651 176.417 174.700 0.109 0.000 1.040 72 T CA 1.818 63.969 62.100 0.085 0.000 1.141 72 T CB -0.352 68.568 68.868 0.087 0.000 0.868 72 T HN 0.488 nan 8.240 nan 0.000 0.444 73 F N 2.314 122.288 119.950 0.041 0.000 2.075 73 F HA -0.011 4.516 4.527 0.001 0.000 0.297 73 F C 2.465 178.320 175.800 0.093 0.000 1.113 73 F CA 1.164 59.201 58.000 0.062 0.000 1.218 73 F CB -0.679 38.339 39.000 0.030 0.000 0.984 73 F HN 0.135 nan 8.300 nan 0.000 0.472 74 A N 0.698 123.631 122.820 0.187 0.000 1.908 74 A HA -0.263 4.058 4.320 0.002 0.000 0.218 74 A C 2.372 179.961 177.584 0.009 0.000 1.181 74 A CA 2.013 54.119 52.037 0.115 0.000 0.627 74 A CB -0.985 18.115 19.000 0.167 0.000 0.818 74 A HN 0.528 nan 8.150 nan 0.000 0.445 75 R N -0.754 119.749 120.500 0.005 0.000 2.075 75 R HA -0.083 4.259 4.340 0.002 0.000 0.232 75 R C 2.203 178.466 176.300 -0.062 0.000 1.126 75 R CA 1.569 57.661 56.100 -0.013 0.000 0.963 75 R CB -0.633 29.667 30.300 0.001 0.000 0.858 75 R HN 0.449 nan 8.270 nan 0.000 0.435 76 G N -0.591 108.147 108.800 -0.104 0.000 2.448 76 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 76 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 76 G C 1.180 175.959 174.900 -0.201 0.000 1.135 76 G CA 0.214 45.233 45.100 -0.134 0.000 0.784 76 G HN 0.390 nan 8.290 nan 0.000 0.543 77 F N 1.088 120.753 119.950 -0.474 0.000 2.335 77 F HA 0.313 4.841 4.527 0.001 0.000 0.296 77 F C 1.775 177.394 175.800 -0.303 0.000 1.091 77 F CA 1.266 58.972 58.000 -0.489 0.000 1.399 77 F CB 0.496 38.990 39.000 -0.842 0.000 1.067 77 F HN 0.267 nan 8.300 nan 0.000 0.520 78 G N 1.024 109.796 108.800 -0.047 0.000 2.356 78 G HA2 0.154 4.115 3.960 0.002 0.000 0.233 78 G HA3 0.154 4.115 3.960 0.002 0.000 0.233 78 G C -0.313 174.673 174.900 0.144 0.000 1.105 78 G CA -0.075 44.997 45.100 -0.048 0.000 0.861 78 G HN 0.841 nan 8.290 nan 0.000 0.493 79 A N -0.651 122.314 122.820 0.241 0.000 2.485 79 A HA 0.903 5.224 4.320 0.002 0.000 0.292 79 A C -0.194 177.525 177.584 0.225 0.000 1.147 79 A CA -0.667 51.556 52.037 0.311 0.000 0.750 79 A CB 1.232 20.425 19.000 0.322 0.000 1.331 79 A HN 0.361 nan 8.150 nan 0.000 0.419 80 E N 0.607 120.959 120.200 0.253 0.000 2.200 80 E HA 0.492 4.843 4.350 0.002 0.000 0.283 80 E C -0.182 176.565 176.600 0.245 0.000 1.015 80 E CA -0.432 56.102 56.400 0.223 0.000 0.819 80 E CB 1.637 31.522 29.700 0.308 0.000 1.081 80 E HN 0.741 nan 8.360 nan 0.000 0.397 81 A N 4.016 126.903 122.820 0.112 0.000 2.362 81 A HA 0.402 4.723 4.320 0.002 0.000 0.276 81 A C -1.244 176.341 177.584 0.002 0.000 1.153 81 A CA 0.023 52.119 52.037 0.097 0.000 0.813 81 A CB 0.072 19.095 19.000 0.037 0.000 1.081 81 A HN 0.599 nan 8.150 nan 0.000 0.507 82 Y N 0.582 120.921 120.300 0.064 0.000 2.553 82 Y HA 0.485 5.037 4.550 0.002 0.000 0.347 82 Y C -0.227 175.739 175.900 0.110 0.000 1.019 82 Y CA -0.635 57.529 58.100 0.106 0.000 1.032 82 Y CB 2.542 41.080 38.460 0.129 0.000 1.284 82 Y HN 0.431 nan 8.280 nan 0.000 0.466 83 V N 2.758 122.871 119.914 0.331 0.000 2.417 83 V HA 0.721 4.842 4.120 0.002 0.000 0.291 83 V C -0.392 175.912 176.094 0.350 0.000 1.024 83 V CA -0.828 61.627 62.300 0.257 0.000 0.861 83 V CB 1.249 33.165 31.823 0.154 0.000 0.985 83 V HN 0.820 nan 8.190 nan 0.000 0.436 84 A N 5.647 128.601 122.820 0.223 0.000 2.260 84 A HA 0.821 5.143 4.320 0.002 0.000 0.314 84 A C -0.959 176.817 177.584 0.321 0.000 1.257 84 A CA -0.370 51.730 52.037 0.104 0.000 0.871 84 A CB 0.780 19.691 19.000 -0.149 0.000 1.166 84 A HN 0.803 nan 8.150 nan 0.000 0.522 85 L N 2.222 123.641 121.223 0.326 0.000 2.356 85 L HA 0.753 5.094 4.340 0.002 0.000 0.277 85 L C -0.532 176.304 176.870 -0.057 0.000 0.996 85 L CA -0.531 54.429 54.840 0.201 0.000 0.822 85 L CB 1.837 44.007 42.059 0.185 0.000 1.256 85 L HN 0.553 nan 8.230 nan 0.000 0.413 86 K N 4.994 125.087 120.400 -0.512 0.000 2.307 86 K HA 0.690 5.011 4.320 0.002 0.000 0.263 86 K C -1.594 174.669 176.600 -0.562 0.000 0.973 86 K CA -0.250 55.458 56.287 -0.966 0.000 0.846 86 K CB 0.765 32.117 32.500 -1.913 0.000 1.100 86 K HN 0.717 nan 8.250 nan 0.000 0.438 87 L N 5.414 126.378 121.223 -0.431 0.000 2.334 87 L HA 0.607 4.948 4.340 0.002 0.000 0.270 87 L C -2.030 174.620 176.870 -0.365 0.000 1.018 87 L CA -2.763 51.862 54.840 -0.357 0.000 0.811 87 L CB 1.671 43.527 42.059 -0.338 0.000 1.271 87 L HN 0.561 nan 8.230 nan 0.000 0.443 88 P HA 0.088 nan 4.420 nan 0.000 0.268 88 P C -0.534 176.662 177.300 -0.173 0.000 1.204 88 P CA -0.064 62.900 63.100 -0.226 0.000 0.768 88 P CB 0.415 32.029 31.700 -0.142 0.000 0.842 89 R N -0.695 119.719 120.500 -0.144 0.000 3.989 89 R HA -0.141 4.200 4.340 0.002 0.000 0.377 89 R C -0.219 176.033 176.300 -0.080 0.000 1.158 89 R CA 1.089 57.141 56.100 -0.079 0.000 1.035 89 R CB -2.280 27.990 30.300 -0.050 0.000 1.557 89 R HN 0.506 nan 8.270 nan 0.000 0.551 90 K N 1.588 121.905 120.400 -0.138 0.000 2.259 90 K HA 0.454 4.775 4.320 0.002 0.000 0.249 90 K C 0.475 176.994 176.600 -0.135 0.000 0.942 90 K CA -0.836 55.400 56.287 -0.085 0.000 0.816 90 K CB 1.819 34.303 32.500 -0.027 0.000 1.155 90 K HN -0.036 nan 8.250 nan 0.000 0.428 91 K N 0.714 121.087 120.400 -0.046 0.000 2.276 91 K HA 0.045 4.366 4.320 0.002 0.000 0.259 91 K C -0.174 176.386 176.600 -0.066 0.000 1.001 91 K CA -0.142 56.136 56.287 -0.016 0.000 0.927 91 K CB 0.331 32.873 32.500 0.069 0.000 0.969 91 K HN 0.369 nan 8.250 nan 0.000 0.490 92 W N 1.822 123.082 121.300 -0.066 0.000 2.314 92 W HA -0.029 4.633 4.660 0.003 0.000 0.339 92 W C 0.840 177.197 176.519 -0.270 0.000 1.293 92 W CA 0.380 57.612 57.345 -0.188 0.000 1.288 92 W CB 0.290 29.617 29.460 -0.221 0.000 1.186 92 W HN 0.394 nan 8.180 nan 0.000 0.566 93 R N 2.945 123.386 120.500 -0.099 0.000 2.686 93 R HA 0.520 4.861 4.340 0.002 0.000 0.283 93 R C -1.667 174.413 176.300 -0.367 0.000 0.978 93 R CA -0.857 55.115 56.100 -0.212 0.000 0.897 93 R CB 1.025 31.213 30.300 -0.187 0.000 1.192 93 R HN 0.331 nan 8.270 nan 0.000 0.457 94 F N 3.713 123.559 119.950 -0.174 0.000 2.458 94 F HA 0.494 5.022 4.527 0.002 0.000 0.336 94 F C -0.663 175.003 175.800 -0.225 0.000 1.114 94 F CA -0.515 57.472 58.000 -0.022 0.000 0.987 94 F CB 1.349 40.314 39.000 -0.059 0.000 1.130 94 F HN 0.320 nan 8.300 nan 0.000 0.458 95 F N 3.693 123.878 119.950 0.392 0.000 2.445 95 F HA 0.446 4.974 4.527 0.002 0.000 0.348 95 F C -2.364 173.416 175.800 -0.033 0.000 1.125 95 F CA -2.728 55.373 58.000 0.168 0.000 0.983 95 F CB 1.355 40.403 39.000 0.079 0.000 1.198 95 F HN 0.224 nan 8.300 nan 0.000 0.436 96 P HA -0.065 nan 4.420 nan 0.000 0.265 96 P C 1.121 178.303 177.300 -0.198 0.000 1.187 96 P CA 0.039 62.780 63.100 -0.598 0.000 0.766 96 P CB 0.719 32.166 31.700 -0.422 0.000 0.820 97 V N 1.091 120.883 119.914 -0.203 0.000 2.546 97 V HA -0.313 3.808 4.120 0.002 0.000 0.254 97 V C 1.714 177.770 176.094 -0.063 0.000 1.076 97 V CA 1.722 63.955 62.300 -0.111 0.000 1.087 97 V CB -1.685 30.061 31.823 -0.129 0.000 0.674 97 V HN 0.352 nan 8.190 nan 0.000 0.470 98 Q N -0.153 119.611 119.800 -0.060 0.000 2.364 98 Q HA 0.056 4.397 4.340 0.002 0.000 0.209 98 Q C 2.096 178.117 176.000 0.034 0.000 0.977 98 Q CA 1.746 57.545 55.803 -0.007 0.000 0.885 98 Q CB -0.504 28.225 28.738 -0.016 0.000 0.941 98 Q HN 0.665 nan 8.270 nan 0.000 0.464 99 M N -0.325 119.304 119.600 0.049 0.000 2.506 99 M HA 0.043 4.524 4.480 0.002 0.000 0.260 99 M C -0.042 176.320 176.300 0.104 0.000 1.104 99 M CA 0.243 55.605 55.300 0.104 0.000 1.112 99 M CB 0.183 32.902 32.600 0.198 0.000 1.401 99 M HN 0.146 nan 8.290 nan 0.000 0.473 100 L N 1.344 122.621 121.223 0.089 0.000 2.483 100 L HA 0.009 4.351 4.340 0.002 0.000 0.276 100 L C 0.605 177.573 176.870 0.162 0.000 1.213 100 L CA 0.205 55.111 54.840 0.110 0.000 0.843 100 L CB 0.174 42.316 42.059 0.139 0.000 1.107 100 L HN 0.129 nan 8.230 nan 0.000 0.487 101 E N 2.468 122.744 120.200 0.127 0.000 2.222 101 E HA 0.411 4.762 4.350 0.002 0.000 0.272 101 E C -0.699 175.932 176.600 0.053 0.000 0.982 101 E CA -0.766 55.682 56.400 0.080 0.000 0.842 101 E CB 1.674 31.390 29.700 0.027 0.000 1.144 101 E HN 0.425 nan 8.360 nan 0.000 0.397 102 R N 0.459 120.922 120.500 -0.061 0.000 2.404 102 R HA 0.305 4.646 4.340 0.002 0.000 0.291 102 R C 0.665 176.874 176.300 -0.153 0.000 1.025 102 R CA -0.255 55.688 56.100 -0.262 0.000 0.991 102 R CB 0.987 31.103 30.300 -0.306 0.000 1.053 102 R HN 0.614 nan 8.270 nan 0.000 0.479 103 T N -1.394 113.054 114.554 -0.177 0.000 2.888 103 T HA 0.160 4.511 4.350 0.002 0.000 0.283 103 T C 0.996 175.618 174.700 -0.130 0.000 1.013 103 T CA -0.772 61.277 62.100 -0.086 0.000 0.938 103 T CB 0.661 69.521 68.868 -0.014 0.000 1.298 103 T HN 0.470 nan 8.240 nan 0.000 0.580 104 E N 0.308 120.455 120.200 -0.089 0.000 2.085 104 E HA -0.069 4.282 4.350 0.002 0.000 0.194 104 E C 1.847 178.384 176.600 -0.106 0.000 0.994 104 E CA 1.492 57.841 56.400 -0.085 0.000 0.801 104 E CB -0.071 29.592 29.700 -0.062 0.000 0.743 104 E HN 0.590 nan 8.360 nan 0.000 0.453 105 K N -1.089 119.244 120.400 -0.111 0.000 2.450 105 K HA 0.208 4.529 4.320 0.002 0.000 0.206 105 K C 0.184 176.703 176.600 -0.135 0.000 1.148 105 K CA -0.104 56.122 56.287 -0.102 0.000 1.014 105 K CB 0.714 33.179 32.500 -0.058 0.000 0.966 105 K HN 0.018 nan 8.250 nan 0.000 0.566 106 N N -0.306 118.290 118.700 -0.172 0.000 3.369 106 N HA 0.452 5.193 4.740 0.002 0.000 0.362 106 N C -0.862 174.425 175.510 -0.373 0.000 1.523 106 N CA -0.325 52.650 53.050 -0.124 0.000 0.684 106 N CB 0.677 39.191 38.487 0.046 0.000 1.796 106 N HN -0.217 nan 8.380 nan 0.000 0.641 107 F N -0.081 119.909 119.950 0.067 0.000 2.620 107 F HA 0.497 5.026 4.527 0.002 0.000 0.320 107 F C -0.122 175.711 175.800 0.054 0.000 1.069 107 F CA -0.777 57.250 58.000 0.046 0.000 0.953 107 F CB 2.186 41.194 39.000 0.013 0.000 1.322 107 F HN 0.299 nan 8.300 nan 0.000 0.479 108 K N 0.747 121.241 120.400 0.157 0.000 2.551 108 K HA 0.715 5.037 4.320 0.002 0.000 0.269 108 K C -2.025 174.498 176.600 -0.127 0.000 0.949 108 K CA -0.744 55.499 56.287 -0.072 0.000 0.849 108 K CB 2.400 34.784 32.500 -0.192 0.000 1.411 108 K HN 0.627 nan 8.250 nan 0.000 0.432 109 I N 3.132 123.550 120.570 -0.254 0.000 2.359 109 I HA 0.199 4.370 4.170 0.002 0.000 0.284 109 I C -0.696 175.263 176.117 -0.263 0.000 1.018 109 I CA -0.550 60.577 61.300 -0.289 0.000 1.173 109 I CB 1.179 38.875 38.000 -0.505 0.000 1.326 109 I HN 0.787 nan 8.210 nan 0.000 0.462 110 D N 3.718 124.015 120.400 -0.172 0.000 2.595 110 D HA 0.199 4.840 4.640 0.002 0.000 0.268 110 D C 0.706 176.975 176.300 -0.051 0.000 1.181 110 D CA -0.539 53.375 54.000 -0.143 0.000 1.085 110 D CB 0.580 41.312 40.800 -0.114 0.000 1.186 110 D HN 0.357 nan 8.370 nan 0.000 0.621 111 E N -0.656 119.522 120.200 -0.038 0.000 2.204 111 E HA -0.097 4.255 4.350 0.002 0.000 0.195 111 E C 1.779 178.418 176.600 0.066 0.000 0.990 111 E CA 1.140 57.548 56.400 0.013 0.000 0.821 111 E CB -0.044 29.650 29.700 -0.010 0.000 0.750 111 E HN 0.274 nan 8.360 nan 0.000 0.477 112 S N -0.292 115.434 115.700 0.043 0.000 2.436 112 S HA -0.052 4.420 4.470 0.002 0.000 0.228 112 S C 1.898 176.547 174.600 0.083 0.000 1.014 112 S CA 0.485 58.718 58.200 0.055 0.000 0.950 112 S CB 0.269 63.488 63.200 0.033 0.000 0.784 112 S HN 0.064 nan 8.310 nan 0.000 0.504 113 V N -0.123 119.847 119.914 0.092 0.000 2.685 113 V HA 0.003 4.124 4.120 0.002 0.000 0.244 113 V C 1.733 177.994 176.094 0.279 0.000 1.054 113 V CA 0.833 63.216 62.300 0.139 0.000 1.076 113 V CB -0.684 31.179 31.823 0.066 0.000 0.725 113 V HN 0.498 nan 8.190 nan 0.000 0.467 114 Y N 2.586 122.964 120.300 0.130 0.000 2.139 114 Y HA -0.196 4.355 4.550 0.002 0.000 0.282 114 Y C -0.256 175.817 175.900 0.288 0.000 1.179 114 Y CA 2.226 60.488 58.100 0.271 0.000 1.161 114 Y CB -1.448 37.070 38.460 0.096 0.000 0.970 114 Y HN 0.329 nan 8.280 nan 0.000 0.511 115 P HA -0.112 nan 4.420 nan 0.000 0.226 115 P C 1.314 178.589 177.300 -0.041 0.000 1.153 115 P CA 1.421 64.529 63.100 0.013 0.000 0.777 115 P CB -0.109 31.635 31.700 0.073 0.000 0.794 116 L N -2.043 119.193 121.223 0.023 0.000 2.492 116 L HA 0.140 4.481 4.340 0.002 0.000 0.223 116 L C 1.495 178.277 176.870 -0.147 0.000 1.132 116 L CA -0.136 54.701 54.840 -0.005 0.000 0.850 116 L CB -0.938 41.169 42.059 0.079 0.000 0.966 116 L HN -0.008 nan 8.230 nan 0.000 0.454 117 G N 0.666 109.235 108.800 -0.386 0.000 2.594 117 G HA2 0.358 4.319 3.960 0.002 0.000 0.243 117 G HA3 0.358 4.319 3.960 0.002 0.000 0.243 117 G C -0.281 174.316 174.900 -0.505 0.000 1.229 117 G CA -0.447 44.045 45.100 -1.014 0.000 0.843 117 G HN 0.002 nan 8.290 nan 0.000 0.578 118 L N 0.922 121.934 121.223 -0.353 0.000 2.343 118 L HA 0.362 4.703 4.340 0.002 0.000 0.275 118 L C 0.196 177.083 176.870 0.029 0.000 1.056 118 L CA -1.074 53.708 54.840 -0.096 0.000 0.804 118 L CB 1.380 43.444 42.059 0.009 0.000 1.203 118 L HN 0.390 nan 8.230 nan 0.000 0.440 119 E N 1.364 121.586 120.200 0.036 0.000 2.390 119 E HA 0.020 4.371 4.350 0.002 0.000 0.261 119 E C 0.860 177.532 176.600 0.120 0.000 1.076 119 E CA -0.025 56.447 56.400 0.120 0.000 0.905 119 E CB 1.502 31.236 29.700 0.057 0.000 0.984 119 E HN 0.560 nan 8.360 nan 0.000 0.427 120 I N 1.678 122.360 120.570 0.187 0.000 2.315 120 I HA -0.327 3.844 4.170 0.002 0.000 0.251 120 I C 1.833 177.880 176.117 -0.116 0.000 1.125 120 I CA 1.944 63.162 61.300 -0.136 0.000 1.392 120 I CB 0.055 38.053 38.000 -0.003 0.000 1.065 120 I HN 0.577 nan 8.210 nan 0.000 0.424 121 A N 0.246 123.053 122.820 -0.022 0.000 1.940 121 A HA -0.245 4.077 4.320 0.002 0.000 0.219 121 A C 2.152 179.713 177.584 -0.038 0.000 1.176 121 A CA 2.020 54.042 52.037 -0.025 0.000 0.631 121 A CB -0.660 18.334 19.000 -0.010 0.000 0.814 121 A HN 0.645 nan 8.150 nan 0.000 0.446 122 E N -0.402 119.774 120.200 -0.039 0.000 2.112 122 E HA -0.060 4.291 4.350 0.002 0.000 0.190 122 E C 1.899 178.472 176.600 -0.045 0.000 0.979 122 E CA 0.929 57.309 56.400 -0.033 0.000 0.814 122 E CB -0.244 29.444 29.700 -0.020 0.000 0.762 122 E HN 0.393 nan 8.360 nan 0.000 0.460 123 V N 2.118 121.962 119.914 -0.116 0.000 2.332 123 V HA -0.227 3.895 4.120 0.002 0.000 0.248 123 V C 1.493 177.571 176.094 -0.027 0.000 1.055 123 V CA 1.330 63.526 62.300 -0.174 0.000 1.038 123 V CB -0.815 30.668 31.823 -0.568 0.000 0.651 123 V HN 0.253 nan 8.190 nan 0.000 0.450 124 A N 0.000 122.842 122.820 0.036 0.000 2.254 124 A HA 0.000 4.321 4.320 0.002 0.000 0.244 124 A CA 0.000 52.070 52.037 0.055 0.000 0.836 124 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486