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 2wcw_1_C DATA FIRST_RESID 5 DATA SEQUENCE GTRFERDLLV ELWKAGFAAI RVAGAGVSPF PCPDIVAGNG RTYLAIEVKM DATA SEQUENCE RKELPLYLSA DEVEQLVTFA RGFGAEAYVA LKLPRAAWRF FPVQMLERTE DATA SEQUENCE KNFKIDESVY PLGLEIAEVA G 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 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 175.025 174.900 0.209 0.000 0.946 5 G CA 0.000 45.234 45.100 0.223 0.000 0.502 6 T N 1.159 115.791 114.554 0.131 0.000 2.915 6 T HA 0.007 4.358 4.350 0.001 0.000 0.269 6 T C 2.310 177.065 174.700 0.092 0.000 1.071 6 T CA 1.415 63.573 62.100 0.096 0.000 1.132 6 T CB -0.105 68.797 68.868 0.057 0.000 0.878 6 T HN 0.162 nan 8.240 nan 0.000 0.479 7 R N 0.562 121.104 120.500 0.069 0.000 2.081 7 R HA 0.030 4.370 4.340 0.001 0.000 0.235 7 R C 1.892 178.176 176.300 -0.026 0.000 1.131 7 R CA 1.407 57.486 56.100 -0.034 0.000 0.960 7 R CB -0.999 29.208 30.300 -0.156 0.000 0.856 7 R HN 0.415 nan 8.270 nan 0.000 0.436 8 F N 1.033 121.074 119.950 0.152 0.000 2.206 8 F HA -0.010 4.517 4.527 0.000 0.000 0.298 8 F C 2.326 178.300 175.800 0.291 0.000 1.090 8 F CA 1.106 59.280 58.000 0.291 0.000 1.323 8 F CB -0.165 39.020 39.000 0.310 0.000 1.028 8 F HN 0.126 nan 8.300 nan 0.000 0.492 9 E N -0.204 120.184 120.200 0.313 0.000 2.150 9 E HA -0.172 4.178 4.350 0.001 0.000 0.193 9 E C 2.246 178.893 176.600 0.078 0.000 0.985 9 E CA 0.757 57.235 56.400 0.131 0.000 0.814 9 E CB -0.084 29.670 29.700 0.089 0.000 0.752 9 E HN 0.416 nan 8.360 nan 0.000 0.466 10 R N 0.505 121.063 120.500 0.096 0.000 2.093 10 R HA -0.101 4.240 4.340 0.001 0.000 0.224 10 R C 2.042 178.389 176.300 0.079 0.000 1.101 10 R CA 1.349 57.487 56.100 0.064 0.000 0.979 10 R CB -0.137 30.186 30.300 0.039 0.000 0.877 10 R HN 0.091 nan 8.270 nan 0.000 0.441 11 D N 0.667 121.143 120.400 0.126 0.000 2.123 11 D HA -0.180 4.460 4.640 0.001 0.000 0.196 11 D C 1.717 178.115 176.300 0.163 0.000 0.992 11 D CA 0.807 54.919 54.000 0.186 0.000 0.833 11 D CB 0.078 41.062 40.800 0.307 0.000 0.954 11 D HN 0.019 nan 8.370 nan 0.000 0.455 12 L N 0.197 121.437 121.223 0.028 0.000 2.093 12 L HA 0.008 4.348 4.340 0.001 0.000 0.208 12 L C 2.097 178.888 176.870 -0.132 0.000 1.085 12 L CA 1.342 55.967 54.840 -0.359 0.000 0.755 12 L CB -0.636 40.905 42.059 -0.863 0.000 0.904 12 L HN 0.206 nan 8.230 nan 0.000 0.435 13 L N -1.626 119.591 121.223 -0.010 0.000 2.012 13 L HA -0.256 4.084 4.340 0.001 0.000 0.210 13 L C 2.468 179.491 176.870 0.256 0.000 1.073 13 L CA 1.415 56.338 54.840 0.139 0.000 0.748 13 L CB -0.720 41.443 42.059 0.173 0.000 0.891 13 L HN 0.131 nan 8.230 nan 0.000 0.431 14 V N -0.381 119.631 119.914 0.163 0.000 2.332 14 V HA -0.265 3.855 4.120 0.001 0.000 0.248 14 V C 2.545 178.747 176.094 0.180 0.000 1.055 14 V CA 1.699 64.096 62.300 0.163 0.000 1.038 14 V CB -0.512 31.370 31.823 0.099 0.000 0.651 14 V HN 0.448 nan 8.190 nan 0.000 0.450 15 E N -0.043 120.237 120.200 0.133 0.000 2.110 15 E HA -0.167 4.183 4.350 0.001 0.000 0.193 15 E C 2.211 178.870 176.600 0.099 0.000 0.988 15 E CA 1.134 57.607 56.400 0.122 0.000 0.804 15 E CB -0.323 29.451 29.700 0.122 0.000 0.745 15 E HN 0.525 nan 8.360 nan 0.000 0.458 16 L N -1.066 120.194 121.223 0.061 0.000 2.027 16 L HA -0.139 4.201 4.340 0.001 0.000 0.206 16 L C 2.435 179.359 176.870 0.089 0.000 1.074 16 L CA 1.147 55.989 54.840 0.003 0.000 0.745 16 L CB -0.427 41.555 42.059 -0.129 0.000 0.898 16 L HN 0.177 nan 8.230 nan 0.000 0.433 17 W N 0.667 121.998 121.300 0.051 0.000 2.358 17 W HA -0.179 4.482 4.660 0.000 0.000 0.303 17 W C 2.618 179.158 176.519 0.035 0.000 1.208 17 W CA 1.118 58.491 57.345 0.047 0.000 1.274 17 W CB -0.144 29.333 29.460 0.027 0.000 1.138 17 W HN -0.028 nan 8.180 nan 0.000 0.515 18 K N -0.307 120.246 120.400 0.255 0.000 2.152 18 K HA -0.121 4.199 4.320 0.001 0.000 0.206 18 K C 1.909 178.567 176.600 0.097 0.000 1.048 18 K CA 1.403 57.781 56.287 0.152 0.000 0.933 18 K CB -0.457 32.117 32.500 0.124 0.000 0.721 18 K HN 0.087 nan 8.250 nan 0.000 0.447 19 A N 0.080 122.957 122.820 0.095 0.000 2.278 19 A HA 0.251 4.572 4.320 0.001 0.000 0.212 19 A C 1.213 178.780 177.584 -0.029 0.000 1.213 19 A CA 0.643 52.715 52.037 0.058 0.000 0.840 19 A CB -0.257 18.803 19.000 0.102 0.000 0.866 19 A HN 0.402 nan 8.150 nan 0.000 0.489 20 G N -1.972 106.797 108.800 -0.053 0.000 2.141 20 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 20 G HA3 -0.235 3.725 3.960 0.001 0.000 0.231 20 G C -0.146 174.510 174.900 -0.406 0.000 0.984 20 G CA 0.028 45.004 45.100 -0.206 0.000 0.660 20 G HN 0.331 nan 8.290 nan 0.000 0.525 21 F N 1.531 121.296 119.950 -0.308 0.000 2.415 21 F HA 0.688 5.215 4.527 0.000 0.000 0.348 21 F C 0.794 176.089 175.800 -0.843 0.000 1.119 21 F CA -0.294 57.440 58.000 -0.445 0.000 1.069 21 F CB 1.816 40.586 39.000 -0.384 0.000 1.124 21 F HN 0.299 nan 8.300 nan 0.000 0.472 22 A N 3.215 125.583 122.820 -0.755 0.000 2.409 22 A HA 0.728 5.048 4.320 0.001 0.000 0.267 22 A C -0.282 176.850 177.584 -0.755 0.000 1.127 22 A CA 0.011 51.211 52.037 -1.396 0.000 0.795 22 A CB -0.193 18.358 19.000 -0.748 0.000 1.061 22 A HN 0.900 nan 8.150 nan 0.000 0.502 23 A N 2.368 124.728 122.820 -0.766 0.000 2.498 23 A HA 0.798 5.118 4.320 0.001 0.000 0.298 23 A C -0.657 177.032 177.584 0.176 0.000 1.075 23 A CA -0.472 51.460 52.037 -0.174 0.000 0.714 23 A CB 0.979 19.860 19.000 -0.198 0.000 1.299 23 A HN 1.773 nan 8.150 nan 0.000 0.407 24 I N -2.070 118.558 120.570 0.096 0.000 2.828 24 I HA 0.747 4.918 4.170 0.001 0.000 0.302 24 I C -0.339 175.803 176.117 0.043 0.000 1.101 24 I CA -0.890 60.481 61.300 0.118 0.000 1.031 24 I CB 1.871 39.933 38.000 0.104 0.000 1.231 24 I HN 0.595 nan 8.210 nan 0.000 0.427 25 R N 2.309 122.835 120.500 0.044 0.000 2.410 25 R HA 0.687 5.027 4.340 0.001 0.000 0.288 25 R C -0.977 175.317 176.300 -0.009 0.000 1.051 25 R CA -0.952 55.151 56.100 0.005 0.000 1.021 25 R CB 1.649 31.960 30.300 0.018 0.000 1.032 25 R HN 0.545 nan 8.270 nan 0.000 0.481 26 V N 2.811 122.698 119.914 -0.045 0.000 2.530 26 V HA 0.234 4.354 4.120 0.001 0.000 0.282 26 V C 0.552 176.631 176.094 -0.024 0.000 1.048 26 V CA -0.442 61.824 62.300 -0.056 0.000 0.997 26 V CB 1.245 32.991 31.823 -0.128 0.000 0.987 26 V HN 0.895 nan 8.190 nan 0.000 0.477 27 A N 3.875 126.693 122.820 -0.004 0.000 2.322 27 A HA 0.828 5.148 4.320 0.001 0.000 0.269 27 A C 0.633 178.223 177.584 0.011 0.000 1.094 27 A CA 0.422 52.465 52.037 0.010 0.000 0.807 27 A CB 0.421 19.435 19.000 0.023 0.000 1.047 27 A HN 2.042 nan 8.150 nan 0.000 0.487 28 G N -1.243 107.566 108.800 0.014 0.000 2.528 28 G HA2 0.598 4.558 3.960 0.001 0.000 0.681 28 G HA3 0.598 4.558 3.960 0.001 0.000 0.681 28 G C -0.697 174.209 174.900 0.010 0.000 1.340 28 G CA -0.195 44.915 45.100 0.016 0.000 0.855 28 G HN 2.364 nan 8.290 nan 0.000 0.649 29 A N 0.285 123.112 122.820 0.012 0.000 2.520 29 A HA 1.262 5.583 4.320 0.001 0.000 0.298 29 A C 0.948 178.537 177.584 0.007 0.000 1.051 29 A CA 1.239 53.282 52.037 0.009 0.000 0.690 29 A CB 1.236 20.243 19.000 0.012 0.000 1.281 29 A HN 3.109 nan 8.150 nan 0.000 0.402 30 G N -0.498 108.305 108.800 0.005 0.000 2.545 30 G HA2 0.189 4.149 3.960 0.001 0.000 0.216 30 G HA3 0.189 4.149 3.960 0.001 0.000 0.216 30 G C -0.194 174.705 174.900 -0.002 0.000 1.314 30 G CA -0.378 44.724 45.100 0.002 0.000 0.906 30 G HN 1.806 nan 8.290 nan 0.000 0.563 31 V N 0.748 120.658 119.914 -0.007 0.000 2.655 31 V HA 0.510 4.630 4.120 0.001 0.000 0.300 31 V C 0.937 177.017 176.094 -0.024 0.000 1.044 31 V CA 1.108 63.398 62.300 -0.016 0.000 1.095 31 V CB 1.041 32.851 31.823 -0.020 0.000 0.952 31 V HN 1.419 nan 8.190 nan 0.000 0.485 32 S N 4.293 119.972 115.700 -0.035 0.000 2.541 32 S HA 0.640 5.111 4.470 0.001 0.000 0.280 32 S C -1.817 172.705 174.600 -0.129 0.000 1.112 32 S CA -1.059 57.109 58.200 -0.053 0.000 0.925 32 S CB 2.049 65.250 63.200 0.002 0.000 1.067 32 S HN 0.632 nan 8.310 nan 0.000 0.479 33 P HA 0.268 nan 4.420 nan 0.000 0.231 33 P C -0.660 176.276 177.300 -0.606 0.000 1.168 33 P CA 0.614 63.385 63.100 -0.549 0.000 0.779 33 P CB 0.002 31.145 31.700 -0.928 0.000 0.844 34 F N 0.680 120.658 119.950 0.046 0.000 2.546 34 F HA 0.457 4.985 4.527 0.001 0.000 0.320 34 F C -2.254 173.589 175.800 0.072 0.000 1.076 34 F CA -3.377 54.666 58.000 0.070 0.000 0.928 34 F CB 0.631 39.686 39.000 0.092 0.000 1.189 34 F HN -0.298 nan 8.300 nan 0.000 0.465 35 P HA 0.283 nan 4.420 nan 0.000 0.276 35 P C -1.071 176.332 177.300 0.171 0.000 1.230 35 P CA -0.160 63.061 63.100 0.202 0.000 0.776 35 P CB 1.057 32.886 31.700 0.214 0.000 0.888 36 C N 4.876 124.173 119.300 -0.005 0.000 2.609 36 C HA 0.553 5.014 4.460 0.001 0.000 0.313 36 C C -1.957 172.860 174.990 -0.287 0.000 1.175 36 C CA -1.207 57.668 59.018 -0.239 0.000 1.434 36 C CB 2.313 29.977 27.740 -0.128 0.000 2.005 36 C HN 0.557 nan 8.230 nan 0.000 0.471 37 P HA 0.334 nan 4.420 nan 0.000 0.293 37 P C -0.175 176.985 177.300 -0.233 0.000 1.304 37 P CA 0.111 63.027 63.100 -0.308 0.000 0.767 37 P CB 1.125 32.610 31.700 -0.359 0.000 1.247 38 D N -0.993 119.319 120.400 -0.147 0.000 2.216 38 D HA 0.173 4.813 4.640 0.001 0.000 0.208 38 D C 0.698 176.932 176.300 -0.111 0.000 0.960 38 D CA 1.238 55.177 54.000 -0.102 0.000 0.861 38 D CB 0.279 41.047 40.800 -0.054 0.000 0.985 38 D HN 0.294 nan 8.370 nan 0.000 0.493 39 I N 0.494 120.986 120.570 -0.131 0.000 2.686 39 I HA 0.239 4.409 4.170 0.001 0.000 0.295 39 I C -0.996 175.026 176.117 -0.159 0.000 1.114 39 I CA -0.852 60.374 61.300 -0.123 0.000 1.038 39 I CB 3.282 41.216 38.000 -0.111 0.000 1.238 39 I HN -0.391 nan 8.210 nan 0.000 0.420 40 V N 4.080 123.906 119.914 -0.147 0.000 2.604 40 V HA 0.890 5.011 4.120 0.001 0.000 0.305 40 V C -0.258 175.775 176.094 -0.101 0.000 1.043 40 V CA -0.419 61.784 62.300 -0.161 0.000 0.888 40 V CB 1.650 33.339 31.823 -0.224 0.000 0.995 40 V HN 0.853 nan 8.190 nan 0.000 0.429 41 A N 2.771 125.540 122.820 -0.085 0.000 2.556 41 A HA 1.044 5.365 4.320 0.001 0.000 0.294 41 A C -0.291 177.364 177.584 0.118 0.000 1.091 41 A CA -0.167 51.833 52.037 -0.062 0.000 0.704 41 A CB 2.269 21.119 19.000 -0.252 0.000 1.300 41 A HN 1.439 nan 8.150 nan 0.000 0.406 42 G N -0.180 108.731 108.800 0.184 0.000 2.720 42 G HA2 0.487 4.447 3.960 0.001 0.000 0.295 42 G HA3 0.487 4.447 3.960 0.001 0.000 0.295 42 G C -0.814 174.041 174.900 -0.075 0.000 1.437 42 G CA -0.060 45.116 45.100 0.127 0.000 0.886 42 G HN 1.228 nan 8.290 nan 0.000 0.509 43 N N -0.646 117.830 118.700 -0.373 0.000 2.241 43 N HA 0.341 5.081 4.740 0.001 0.000 0.238 43 N C 1.293 176.565 175.510 -0.396 0.000 1.244 43 N CA 0.657 53.379 53.050 -0.546 0.000 0.880 43 N CB 0.961 38.816 38.487 -1.052 0.000 1.179 43 N HN 1.824 nan 8.380 nan 0.000 0.513 44 G N 1.616 110.195 108.800 -0.369 0.000 2.258 44 G HA2 -0.394 3.566 3.960 0.001 0.000 0.233 44 G HA3 -0.394 3.566 3.960 0.001 0.000 0.233 44 G C 1.055 175.791 174.900 -0.274 0.000 1.006 44 G CA 0.539 45.492 45.100 -0.246 0.000 0.620 44 G HN 0.696 nan 8.290 nan 0.000 0.511 45 R N -1.134 119.145 120.500 -0.367 0.000 2.444 45 R HA 0.396 4.737 4.340 0.001 0.000 0.201 45 R C 0.281 176.425 176.300 -0.261 0.000 0.861 45 R CA 1.056 57.011 56.100 -0.241 0.000 1.034 45 R CB 0.220 30.419 30.300 -0.168 0.000 1.347 45 R HN 0.256 nan 8.270 nan 0.000 0.659 46 T N 1.202 115.556 114.554 -0.334 0.000 2.807 46 T HA 0.477 4.828 4.350 0.001 0.000 0.279 46 T C -1.627 172.903 174.700 -0.283 0.000 0.993 46 T CA -0.362 61.650 62.100 -0.147 0.000 0.970 46 T CB 1.193 70.096 68.868 0.058 0.000 0.950 46 T HN 0.050 nan 8.240 nan 0.000 0.441 47 Y N 2.032 122.440 120.300 0.180 0.000 2.377 47 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 47 Y C -0.035 175.942 175.900 0.127 0.000 1.011 47 Y CA -1.244 56.971 58.100 0.191 0.000 1.093 47 Y CB 1.196 39.822 38.460 0.278 0.000 1.201 47 Y HN 0.353 nan 8.280 nan 0.000 0.455 48 L N 2.870 124.188 121.223 0.159 0.000 2.365 48 L HA 0.880 5.221 4.340 0.001 0.000 0.273 48 L C -0.576 176.304 176.870 0.017 0.000 1.000 48 L CA -1.197 53.666 54.840 0.040 0.000 0.819 48 L CB 2.023 43.938 42.059 -0.240 0.000 1.284 48 L HN 0.727 nan 8.230 nan 0.000 0.418 49 A N 4.742 127.611 122.820 0.082 0.000 2.291 49 A HA 0.837 5.157 4.320 0.001 0.000 0.311 49 A C -0.764 176.855 177.584 0.058 0.000 1.224 49 A CA -0.332 51.732 52.037 0.044 0.000 0.821 49 A CB 0.583 19.690 19.000 0.178 0.000 1.172 49 A HN 0.651 nan 8.150 nan 0.000 0.494 50 I N 1.504 122.066 120.570 -0.014 0.000 2.465 50 I HA 0.352 4.522 4.170 0.001 0.000 0.291 50 I C -0.366 175.741 176.117 -0.017 0.000 1.014 50 I CA -0.617 60.697 61.300 0.023 0.000 1.093 50 I CB 2.211 40.201 38.000 -0.017 0.000 1.267 50 I HN 0.659 nan 8.210 nan 0.000 0.431 51 E N 4.930 125.142 120.200 0.019 0.000 2.174 51 E HA 0.436 4.786 4.350 0.001 0.000 0.282 51 E C -1.250 175.363 176.600 0.023 0.000 0.992 51 E CA -0.386 56.017 56.400 0.004 0.000 0.803 51 E CB 1.499 31.204 29.700 0.008 0.000 1.090 51 E HN 0.282 nan 8.360 nan 0.000 0.396 52 V N 5.963 125.887 119.914 0.017 0.000 2.398 52 V HA 0.464 4.584 4.120 0.001 0.000 0.286 52 V C -0.193 175.962 176.094 0.101 0.000 1.026 52 V CA -0.693 61.641 62.300 0.056 0.000 0.868 52 V CB 1.263 33.102 31.823 0.026 0.000 0.982 52 V HN 0.517 nan 8.190 nan 0.000 0.443 53 K N 5.890 126.380 120.400 0.150 0.000 2.422 53 K HA 0.719 5.039 4.320 0.001 0.000 0.251 53 K C -1.104 175.460 176.600 -0.060 0.000 0.933 53 K CA -0.677 55.633 56.287 0.038 0.000 0.798 53 K CB 2.611 35.114 32.500 0.005 0.000 1.238 53 K HN 0.642 nan 8.250 nan 0.000 0.428 54 M N 1.673 121.130 119.600 -0.238 0.000 2.326 54 M HA 0.587 5.068 4.480 0.001 0.000 0.306 54 M C -0.538 175.553 176.300 -0.349 0.000 1.054 54 M CA -0.754 54.245 55.300 -0.502 0.000 0.922 54 M CB 1.635 33.566 32.600 -1.116 0.000 1.632 54 M HN 0.265 nan 8.290 nan 0.000 0.436 55 R N 1.496 121.808 120.500 -0.313 0.000 2.771 55 R HA 0.531 4.871 4.340 0.001 0.000 0.274 55 R C 0.414 176.588 176.300 -0.210 0.000 0.987 55 R CA -0.777 55.188 56.100 -0.225 0.000 0.908 55 R CB 2.112 32.294 30.300 -0.197 0.000 1.213 55 R HN 0.596 nan 8.270 nan 0.000 0.468 56 K N 1.205 121.511 120.400 -0.156 0.000 2.228 56 K HA -0.003 4.318 4.320 0.001 0.000 0.202 56 K C 0.367 176.882 176.600 -0.142 0.000 1.051 56 K CA 1.146 57.356 56.287 -0.127 0.000 0.960 56 K CB 0.482 32.931 32.500 -0.086 0.000 0.743 56 K HN 0.705 nan 8.250 nan 0.000 0.458 57 E N -0.223 119.882 120.200 -0.159 0.000 2.390 57 E HA 0.243 4.593 4.350 0.001 0.000 0.280 57 E C -0.843 175.635 176.600 -0.204 0.000 0.992 57 E CA -0.618 55.678 56.400 -0.173 0.000 0.790 57 E CB 0.994 30.616 29.700 -0.129 0.000 1.248 57 E HN -0.173 nan 8.360 nan 0.000 0.447 58 L N 1.381 122.464 121.223 -0.234 0.000 2.464 58 L HA 0.381 4.721 4.340 0.001 0.000 0.264 58 L C -1.711 175.027 176.870 -0.221 0.000 1.199 58 L CA -1.567 53.123 54.840 -0.249 0.000 0.818 58 L CB -0.017 41.891 42.059 -0.251 0.000 1.102 58 L HN 0.497 nan 8.230 nan 0.000 0.473 59 P HA 0.281 nan 4.420 nan 0.000 0.281 59 P C -1.226 175.791 177.300 -0.472 0.000 1.264 59 P CA -0.675 62.182 63.100 -0.404 0.000 0.824 59 P CB 1.441 32.804 31.700 -0.562 0.000 1.092 60 L N 1.833 122.807 121.223 -0.415 0.000 2.295 60 L HA 0.447 4.788 4.340 0.001 0.000 0.285 60 L C -1.285 175.390 176.870 -0.324 0.000 1.035 60 L CA -0.502 54.146 54.840 -0.319 0.000 0.806 60 L CB 0.208 42.141 42.059 -0.210 0.000 1.214 60 L HN 0.154 nan 8.230 nan 0.000 0.426 61 Y N 5.263 125.543 120.300 -0.033 0.000 2.377 61 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 61 Y C -0.656 175.254 175.900 0.017 0.000 1.011 61 Y CA -0.815 57.283 58.100 -0.002 0.000 1.093 61 Y CB 1.733 40.190 38.460 -0.005 0.000 1.201 61 Y HN 0.439 nan 8.280 nan 0.000 0.455 62 L N 2.167 123.530 121.223 0.232 0.000 2.381 62 L HA 0.599 4.939 4.340 0.001 0.000 0.268 62 L C 0.095 177.088 176.870 0.204 0.000 0.997 62 L CA -0.734 54.203 54.840 0.162 0.000 0.818 62 L CB 2.174 44.295 42.059 0.104 0.000 1.310 62 L HN 0.680 nan 8.230 nan 0.000 0.416 63 S N 0.917 116.703 115.700 0.143 0.000 2.593 63 S HA 0.449 4.920 4.470 0.001 0.000 0.269 63 S C 1.220 175.962 174.600 0.236 0.000 1.334 63 S CA -0.041 58.251 58.200 0.152 0.000 1.015 63 S CB 1.348 64.599 63.200 0.085 0.000 0.912 63 S HN 0.758 nan 8.310 nan 0.000 0.541 64 A N 1.245 124.239 122.820 0.289 0.000 1.933 64 A HA -0.083 4.238 4.320 0.001 0.000 0.218 64 A C 1.768 179.449 177.584 0.161 0.000 1.175 64 A CA 1.704 53.967 52.037 0.376 0.000 0.628 64 A CB -1.059 18.132 19.000 0.319 0.000 0.814 64 A HN 0.876 nan 8.150 nan 0.000 0.444 65 D N -0.728 119.734 120.400 0.104 0.000 2.144 65 D HA -0.142 4.498 4.640 0.001 0.000 0.199 65 D C 1.911 178.233 176.300 0.037 0.000 0.984 65 D CA 1.472 55.508 54.000 0.061 0.000 0.834 65 D CB -0.234 40.594 40.800 0.046 0.000 0.955 65 D HN 0.733 nan 8.370 nan 0.000 0.465 66 E N 0.096 120.316 120.200 0.034 0.000 2.072 66 E HA -0.112 4.238 4.350 0.001 0.000 0.191 66 E C 2.026 178.607 176.600 -0.032 0.000 0.985 66 E CA 0.564 56.969 56.400 0.008 0.000 0.801 66 E CB 0.211 29.921 29.700 0.016 0.000 0.750 66 E HN -0.009 nan 8.360 nan 0.000 0.452 67 V N 1.377 121.240 119.914 -0.085 0.000 2.358 67 V HA -0.243 3.878 4.120 0.001 0.000 0.246 67 V C 2.400 178.409 176.094 -0.141 0.000 1.047 67 V CA 2.199 64.365 62.300 -0.224 0.000 1.035 67 V CB -0.525 30.912 31.823 -0.643 0.000 0.658 67 V HN 0.386 nan 8.190 nan 0.000 0.452 68 E N 0.001 120.162 120.200 -0.065 0.000 2.077 68 E HA -0.331 4.019 4.350 0.001 0.000 0.193 68 E C 2.281 178.893 176.600 0.020 0.000 0.989 68 E CA 1.832 58.228 56.400 -0.008 0.000 0.800 68 E CB -0.119 29.601 29.700 0.033 0.000 0.746 68 E HN 0.724 nan 8.360 nan 0.000 0.452 69 Q N 0.315 120.131 119.800 0.026 0.000 2.084 69 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 69 Q C 2.362 178.408 176.000 0.077 0.000 0.978 69 Q CA 1.555 57.392 55.803 0.056 0.000 0.844 69 Q CB -0.197 28.565 28.738 0.039 0.000 0.898 69 Q HN 0.370 nan 8.270 nan 0.000 0.426 70 L N 0.072 121.315 121.223 0.033 0.000 2.017 70 L HA -0.134 4.206 4.340 0.001 0.000 0.208 70 L C 2.171 179.098 176.870 0.096 0.000 1.073 70 L CA 1.589 56.459 54.840 0.048 0.000 0.745 70 L CB -0.598 41.458 42.059 -0.005 0.000 0.894 70 L HN 0.153 nan 8.230 nan 0.000 0.432 71 V N -0.751 119.185 119.914 0.038 0.000 2.427 71 V HA -0.241 3.879 4.120 0.001 0.000 0.248 71 V C 2.468 178.601 176.094 0.065 0.000 1.051 71 V CA 2.030 64.350 62.300 0.034 0.000 1.048 71 V CB -0.865 30.948 31.823 -0.017 0.000 0.666 71 V HN 0.555 nan 8.190 nan 0.000 0.456 72 T N 0.083 114.685 114.554 0.080 0.000 2.708 72 T HA -0.204 4.147 4.350 0.001 0.000 0.266 72 T C 1.671 176.436 174.700 0.109 0.000 1.037 72 T CA 2.044 64.194 62.100 0.084 0.000 1.146 72 T CB -0.382 68.543 68.868 0.095 0.000 0.865 72 T HN 0.480 nan 8.240 nan 0.000 0.435 73 F N 2.070 122.043 119.950 0.038 0.000 2.102 73 F HA -0.026 4.501 4.527 0.000 0.000 0.298 73 F C 2.451 178.293 175.800 0.071 0.000 1.105 73 F CA 1.195 59.225 58.000 0.050 0.000 1.239 73 F CB -0.599 38.414 39.000 0.021 0.000 0.991 73 F HN 0.136 nan 8.300 nan 0.000 0.474 74 A N 0.516 123.442 122.820 0.177 0.000 1.902 74 A HA -0.218 4.103 4.320 0.001 0.000 0.217 74 A C 2.356 179.952 177.584 0.021 0.000 1.181 74 A CA 1.795 53.899 52.037 0.111 0.000 0.623 74 A CB -0.897 18.189 19.000 0.143 0.000 0.818 74 A HN 0.499 nan 8.150 nan 0.000 0.443 75 R N -0.648 119.857 120.500 0.008 0.000 2.075 75 R HA -0.082 4.258 4.340 0.001 0.000 0.232 75 R C 2.226 178.492 176.300 -0.057 0.000 1.126 75 R CA 1.508 57.602 56.100 -0.010 0.000 0.963 75 R CB -0.639 29.660 30.300 -0.001 0.000 0.858 75 R HN 0.448 nan 8.270 nan 0.000 0.435 76 G N -0.240 108.498 108.800 -0.103 0.000 2.408 76 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 76 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 76 G C 1.223 175.995 174.900 -0.213 0.000 1.150 76 G CA 0.394 45.403 45.100 -0.152 0.000 0.776 76 G HN 0.390 nan 8.290 nan 0.000 0.542 77 F N 1.321 120.989 119.950 -0.471 0.000 2.293 77 F HA 0.276 4.803 4.527 0.001 0.000 0.297 77 F C 1.811 177.430 175.800 -0.302 0.000 1.089 77 F CA 1.345 59.057 58.000 -0.480 0.000 1.377 77 F CB 0.317 38.907 39.000 -0.684 0.000 1.051 77 F HN 0.301 nan 8.300 nan 0.000 0.511 78 G N 0.892 109.679 108.800 -0.021 0.000 2.414 78 G HA2 0.144 4.104 3.960 0.001 0.000 0.256 78 G HA3 0.144 4.104 3.960 0.001 0.000 0.256 78 G C -0.352 174.663 174.900 0.191 0.000 1.128 78 G CA -0.071 45.026 45.100 -0.004 0.000 0.944 78 G HN 0.855 nan 8.290 nan 0.000 0.500 79 A N -0.455 122.516 122.820 0.251 0.000 2.469 79 A HA 0.884 5.204 4.320 0.001 0.000 0.299 79 A C -0.090 177.615 177.584 0.202 0.000 1.098 79 A CA -0.675 51.543 52.037 0.301 0.000 0.737 79 A CB 1.224 20.390 19.000 0.277 0.000 1.312 79 A HN 0.409 nan 8.150 nan 0.000 0.414 80 E N 0.710 121.042 120.200 0.221 0.000 2.259 80 E HA 0.470 4.820 4.350 0.001 0.000 0.281 80 E C -0.101 176.615 176.600 0.193 0.000 1.027 80 E CA -0.323 56.187 56.400 0.183 0.000 0.838 80 E CB 1.492 31.352 29.700 0.267 0.000 1.066 80 E HN 0.717 nan 8.360 nan 0.000 0.401 81 A N 3.991 126.845 122.820 0.057 0.000 2.309 81 A HA 0.414 4.735 4.320 0.001 0.000 0.290 81 A C -1.295 176.248 177.584 -0.067 0.000 1.206 81 A CA -0.143 51.921 52.037 0.045 0.000 0.850 81 A CB 0.044 19.047 19.000 0.005 0.000 1.118 81 A HN 0.577 nan 8.150 nan 0.000 0.523 82 Y N 0.848 121.178 120.300 0.050 0.000 2.512 82 Y HA 0.467 5.018 4.550 0.001 0.000 0.348 82 Y C -0.146 175.808 175.900 0.089 0.000 0.990 82 Y CA -0.651 57.505 58.100 0.093 0.000 1.033 82 Y CB 2.505 41.042 38.460 0.127 0.000 1.259 82 Y HN 0.420 nan 8.280 nan 0.000 0.461 83 V N 3.135 123.222 119.914 0.289 0.000 2.370 83 V HA 0.693 4.814 4.120 0.001 0.000 0.279 83 V C -0.209 176.056 176.094 0.285 0.000 1.029 83 V CA -0.783 61.648 62.300 0.218 0.000 0.870 83 V CB 1.070 32.975 31.823 0.136 0.000 0.984 83 V HN 0.829 nan 8.190 nan 0.000 0.451 84 A N 5.767 128.667 122.820 0.133 0.000 2.276 84 A HA 0.822 5.142 4.320 0.001 0.000 0.316 84 A C -0.952 176.769 177.584 0.228 0.000 1.229 84 A CA -0.398 51.615 52.037 -0.040 0.000 0.851 84 A CB 0.846 19.642 19.000 -0.339 0.000 1.165 84 A HN 0.783 nan 8.150 nan 0.000 0.513 85 L N 2.140 123.532 121.223 0.281 0.000 2.356 85 L HA 0.754 5.094 4.340 0.001 0.000 0.277 85 L C -0.554 176.326 176.870 0.018 0.000 0.996 85 L CA -0.510 54.450 54.840 0.200 0.000 0.822 85 L CB 1.840 44.025 42.059 0.209 0.000 1.256 85 L HN 0.565 nan 8.230 nan 0.000 0.413 86 K N 4.856 125.016 120.400 -0.399 0.000 2.307 86 K HA 0.694 5.014 4.320 0.001 0.000 0.263 86 K C -1.588 174.744 176.600 -0.447 0.000 0.973 86 K CA -0.257 55.569 56.287 -0.768 0.000 0.846 86 K CB 0.845 32.375 32.500 -1.618 0.000 1.100 86 K HN 0.701 nan 8.250 nan 0.000 0.438 87 L N 5.418 126.474 121.223 -0.278 0.000 2.334 87 L HA 0.596 4.936 4.340 0.001 0.000 0.270 87 L C -2.017 174.747 176.870 -0.177 0.000 1.018 87 L CA -2.720 51.983 54.840 -0.228 0.000 0.811 87 L CB 1.630 43.553 42.059 -0.227 0.000 1.271 87 L HN 0.550 nan 8.230 nan 0.000 0.443 88 P HA 0.109 nan 4.420 nan 0.000 0.264 88 P C -0.384 176.882 177.300 -0.057 0.000 1.193 88 P CA 0.169 63.227 63.100 -0.070 0.000 0.763 88 P CB 0.447 32.114 31.700 -0.055 0.000 0.810 89 R N -0.586 119.893 120.500 -0.035 0.000 3.922 89 R HA -0.190 4.150 4.340 0.001 0.000 0.447 89 R C 0.239 176.530 176.300 -0.015 0.000 1.035 89 R CA 1.169 57.258 56.100 -0.019 0.000 1.289 89 R CB -2.422 27.869 30.300 -0.016 0.000 1.906 89 R HN 0.592 nan 8.270 nan 0.000 0.540 90 A N 0.719 123.519 122.820 -0.033 0.000 2.337 90 A HA 0.853 5.174 4.320 0.001 0.000 0.331 90 A C 0.288 177.856 177.584 -0.026 0.000 1.137 90 A CA -0.006 52.032 52.037 0.002 0.000 0.807 90 A CB 1.204 20.232 19.000 0.046 0.000 1.250 90 A HN 0.350 nan 8.150 nan 0.000 0.468 91 A N 0.555 123.396 122.820 0.034 0.000 2.425 91 A HA 0.438 4.758 4.320 0.001 0.000 0.242 91 A C -0.309 177.308 177.584 0.054 0.000 1.077 91 A CA -0.260 51.816 52.037 0.065 0.000 0.781 91 A CB -0.265 18.811 19.000 0.127 0.000 1.020 91 A HN 0.782 nan 8.150 nan 0.000 0.494 92 W N 0.546 121.880 121.300 0.057 0.000 2.391 92 W HA 0.290 4.950 4.660 0.001 0.000 0.339 92 W C 1.107 177.547 176.519 -0.131 0.000 1.252 92 W CA 0.932 58.230 57.345 -0.079 0.000 1.304 92 W CB 0.342 29.719 29.460 -0.138 0.000 1.179 92 W HN 0.678 nan 8.180 nan 0.000 0.567 93 R N 2.835 123.329 120.500 -0.011 0.000 2.686 93 R HA 0.557 4.897 4.340 0.001 0.000 0.286 93 R C -1.591 174.510 176.300 -0.331 0.000 0.969 93 R CA -0.830 55.192 56.100 -0.130 0.000 0.898 93 R CB 0.973 31.145 30.300 -0.212 0.000 1.183 93 R HN 0.357 nan 8.270 nan 0.000 0.456 94 F N 3.872 123.676 119.950 -0.243 0.000 2.482 94 F HA 0.476 5.004 4.527 0.001 0.000 0.331 94 F C -0.726 174.951 175.800 -0.205 0.000 1.115 94 F CA -0.576 57.386 58.000 -0.064 0.000 0.955 94 F CB 1.384 40.303 39.000 -0.135 0.000 1.136 94 F HN 0.333 nan 8.300 nan 0.000 0.452 95 F N 3.755 123.938 119.950 0.389 0.000 2.445 95 F HA 0.450 4.977 4.527 0.000 0.000 0.348 95 F C -2.368 173.445 175.800 0.023 0.000 1.125 95 F CA -2.714 55.398 58.000 0.188 0.000 0.983 95 F CB 1.268 40.321 39.000 0.089 0.000 1.198 95 F HN 0.215 nan 8.300 nan 0.000 0.436 96 P HA -0.069 nan 4.420 nan 0.000 0.265 96 P C 0.918 178.122 177.300 -0.160 0.000 1.187 96 P CA 0.215 63.016 63.100 -0.499 0.000 0.766 96 P CB 1.135 32.621 31.700 -0.358 0.000 0.820 97 V N 2.674 122.477 119.914 -0.186 0.000 2.594 97 V HA -0.229 3.891 4.120 0.001 0.000 0.253 97 V C 1.772 177.831 176.094 -0.058 0.000 1.069 97 V CA 1.902 64.139 62.300 -0.104 0.000 1.082 97 V CB -0.817 30.926 31.823 -0.133 0.000 0.680 97 V HN 0.472 nan 8.190 nan 0.000 0.469 98 Q N -0.939 118.835 119.800 -0.044 0.000 2.488 98 Q HA -0.079 4.261 4.340 0.001 0.000 0.211 98 Q C 1.852 177.885 176.000 0.056 0.000 0.967 98 Q CA 1.365 57.175 55.803 0.012 0.000 0.926 98 Q CB -0.110 28.629 28.738 0.002 0.000 0.992 98 Q HN 0.704 nan 8.270 nan 0.000 0.506 99 M N -0.053 119.588 119.600 0.067 0.000 2.514 99 M HA 0.082 4.563 4.480 0.001 0.000 0.258 99 M C 0.071 176.449 176.300 0.130 0.000 1.119 99 M CA 0.157 55.527 55.300 0.115 0.000 1.111 99 M CB 0.400 33.103 32.600 0.171 0.000 1.390 99 M HN 0.013 nan 8.290 nan 0.000 0.475 100 L N 1.749 123.045 121.223 0.122 0.000 2.483 100 L HA 0.027 4.368 4.340 0.001 0.000 0.276 100 L C 0.060 177.049 176.870 0.199 0.000 1.213 100 L CA 0.419 55.347 54.840 0.147 0.000 0.843 100 L CB 0.054 42.227 42.059 0.191 0.000 1.107 100 L HN 0.166 nan 8.230 nan 0.000 0.487 101 E N 1.507 121.800 120.200 0.156 0.000 2.174 101 E HA 0.212 4.562 4.350 0.001 0.000 0.282 101 E C -0.574 176.054 176.600 0.046 0.000 0.992 101 E CA -0.930 55.532 56.400 0.104 0.000 0.803 101 E CB 1.424 31.160 29.700 0.059 0.000 1.090 101 E HN 0.218 nan 8.360 nan 0.000 0.396 102 R N 2.512 122.968 120.500 -0.074 0.000 2.296 102 R HA 0.077 4.417 4.340 0.001 0.000 0.323 102 R C -0.213 175.937 176.300 -0.251 0.000 1.067 102 R CA 0.163 56.012 56.100 -0.417 0.000 0.946 102 R CB -0.000 30.042 30.300 -0.429 0.000 0.991 102 R HN 0.580 nan 8.270 nan 0.000 0.448 103 T N 0.080 114.481 114.554 -0.256 0.000 2.892 103 T HA 0.289 4.640 4.350 0.001 0.000 0.280 103 T C 0.728 175.315 174.700 -0.188 0.000 1.004 103 T CA -0.684 61.322 62.100 -0.158 0.000 0.950 103 T CB 0.810 69.617 68.868 -0.101 0.000 1.309 103 T HN 0.482 nan 8.240 nan 0.000 0.592 104 E N 0.239 120.357 120.200 -0.136 0.000 2.150 104 E HA -0.014 4.336 4.350 0.001 0.000 0.193 104 E C 1.717 178.236 176.600 -0.134 0.000 0.985 104 E CA 1.155 57.481 56.400 -0.122 0.000 0.814 104 E CB -0.039 29.608 29.700 -0.089 0.000 0.752 104 E HN 0.638 nan 8.360 nan 0.000 0.466 105 K N 0.125 120.432 120.400 -0.155 0.000 2.367 105 K HA 0.055 4.375 4.320 0.001 0.000 0.195 105 K C 0.275 176.787 176.600 -0.145 0.000 1.060 105 K CA 0.200 56.399 56.287 -0.147 0.000 1.022 105 K CB 0.422 32.820 32.500 -0.170 0.000 0.894 105 K HN 0.125 nan 8.250 nan 0.000 0.540 106 N N -1.166 117.426 118.700 -0.180 0.000 3.441 106 N HA 0.206 4.946 4.740 0.001 0.000 0.313 106 N C -1.278 174.116 175.510 -0.193 0.000 1.526 106 N CA -0.766 52.224 53.050 -0.099 0.000 0.871 106 N CB 0.272 38.731 38.487 -0.046 0.000 1.779 106 N HN -0.247 nan 8.380 nan 0.000 0.529 107 F N -0.419 119.559 119.950 0.046 0.000 2.470 107 F HA 0.652 5.179 4.527 0.001 0.000 0.329 107 F C 0.306 176.174 175.800 0.113 0.000 1.072 107 F CA -0.436 57.599 58.000 0.057 0.000 0.989 107 F CB 1.926 40.946 39.000 0.033 0.000 1.193 107 F HN 0.694 nan 8.300 nan 0.000 0.481 108 K N 1.812 122.362 120.400 0.249 0.000 2.502 108 K HA 0.749 5.069 4.320 0.001 0.000 0.257 108 K C -1.881 174.722 176.600 0.004 0.000 0.938 108 K CA -0.716 55.661 56.287 0.151 0.000 0.819 108 K CB 2.305 34.942 32.500 0.228 0.000 1.333 108 K HN 0.634 nan 8.250 nan 0.000 0.434 109 I N 3.269 123.761 120.570 -0.129 0.000 2.382 109 I HA 0.222 4.392 4.170 0.001 0.000 0.285 109 I C -0.832 175.178 176.117 -0.178 0.000 1.007 109 I CA -0.612 60.564 61.300 -0.207 0.000 1.142 109 I CB 1.377 39.117 38.000 -0.433 0.000 1.289 109 I HN 0.848 nan 8.210 nan 0.000 0.453 110 D N 4.461 124.805 120.400 -0.094 0.000 2.627 110 D HA 0.214 4.854 4.640 0.001 0.000 0.259 110 D C 0.657 176.948 176.300 -0.016 0.000 1.164 110 D CA -0.521 53.428 54.000 -0.086 0.000 1.087 110 D CB 0.574 41.340 40.800 -0.057 0.000 1.217 110 D HN 0.382 nan 8.370 nan 0.000 0.630 111 E N -0.545 119.644 120.200 -0.019 0.000 2.204 111 E HA -0.114 4.236 4.350 0.001 0.000 0.194 111 E C 1.759 178.407 176.600 0.080 0.000 0.989 111 E CA 1.351 57.763 56.400 0.019 0.000 0.824 111 E CB -0.165 29.526 29.700 -0.015 0.000 0.756 111 E HN 0.530 nan 8.360 nan 0.000 0.477 112 S N 0.466 116.204 115.700 0.062 0.000 2.436 112 S HA -0.032 4.438 4.470 0.001 0.000 0.228 112 S C 2.166 176.831 174.600 0.108 0.000 1.014 112 S CA 0.385 58.630 58.200 0.075 0.000 0.950 112 S CB -0.165 63.066 63.200 0.051 0.000 0.784 112 S HN 0.045 nan 8.310 nan 0.000 0.504 113 V N 0.549 120.531 119.914 0.114 0.000 2.535 113 V HA -0.015 4.105 4.120 0.001 0.000 0.246 113 V C 2.155 178.425 176.094 0.293 0.000 1.045 113 V CA 1.367 63.759 62.300 0.153 0.000 1.058 113 V CB -1.055 30.813 31.823 0.076 0.000 0.689 113 V HN 0.553 nan 8.190 nan 0.000 0.461 114 Y N 2.353 122.747 120.300 0.156 0.000 2.151 114 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 114 Y C -0.177 175.915 175.900 0.320 0.000 1.166 114 Y CA 2.065 60.353 58.100 0.314 0.000 1.163 114 Y CB -1.388 37.157 38.460 0.141 0.000 0.974 114 Y HN 0.340 nan 8.280 nan 0.000 0.511 115 P HA -0.125 nan 4.420 nan 0.000 0.223 115 P C 1.410 178.711 177.300 0.001 0.000 1.151 115 P CA 1.484 64.621 63.100 0.060 0.000 0.787 115 P CB -0.138 31.626 31.700 0.106 0.000 0.788 116 L N -1.744 119.523 121.223 0.074 0.000 2.465 116 L HA 0.044 4.385 4.340 0.001 0.000 0.224 116 L C 1.583 178.407 176.870 -0.077 0.000 1.145 116 L CA 0.053 54.918 54.840 0.043 0.000 0.834 116 L CB -1.189 40.939 42.059 0.114 0.000 0.944 116 L HN 0.004 nan 8.230 nan 0.000 0.451 117 G N 0.200 108.830 108.800 -0.283 0.000 2.667 117 G HA2 0.387 4.348 3.960 0.001 0.000 0.250 117 G HA3 0.387 4.348 3.960 0.001 0.000 0.250 117 G C -0.470 174.144 174.900 -0.477 0.000 1.212 117 G CA -0.458 44.094 45.100 -0.913 0.000 0.874 117 G HN -0.003 nan 8.290 nan 0.000 0.561 118 L N 0.392 121.393 121.223 -0.371 0.000 2.334 118 L HA 0.390 4.730 4.340 0.001 0.000 0.273 118 L C 0.206 177.078 176.870 0.004 0.000 1.013 118 L CA -0.933 53.837 54.840 -0.116 0.000 0.816 118 L CB 1.809 43.855 42.059 -0.023 0.000 1.278 118 L HN 0.444 nan 8.230 nan 0.000 0.431 119 E N 1.420 121.628 120.200 0.013 0.000 2.345 119 E HA 0.085 4.435 4.350 0.001 0.000 0.259 119 E C 0.870 177.489 176.600 0.031 0.000 1.117 119 E CA -0.173 56.284 56.400 0.095 0.000 0.913 119 E CB 1.884 31.613 29.700 0.048 0.000 1.057 119 E HN 0.558 nan 8.360 nan 0.000 0.432 120 I N 1.274 121.877 120.570 0.056 0.000 2.286 120 I HA -0.284 3.886 4.170 0.001 0.000 0.248 120 I C 1.956 177.960 176.117 -0.188 0.000 1.115 120 I CA 1.576 62.718 61.300 -0.263 0.000 1.392 120 I CB 0.006 37.943 38.000 -0.106 0.000 1.065 120 I HN 0.583 nan 8.210 nan 0.000 0.418 121 A N 0.057 122.838 122.820 -0.064 0.000 1.978 121 A HA -0.251 4.069 4.320 0.001 0.000 0.220 121 A C 2.132 179.680 177.584 -0.061 0.000 1.170 121 A CA 1.894 53.904 52.037 -0.045 0.000 0.636 121 A CB -0.599 18.392 19.000 -0.015 0.000 0.810 121 A HN 0.591 nan 8.150 nan 0.000 0.448 122 E N -0.628 119.528 120.200 -0.073 0.000 2.216 122 E HA -0.044 4.307 4.350 0.001 0.000 0.192 122 E C 1.817 178.366 176.600 -0.086 0.000 0.988 122 E CA 0.873 57.236 56.400 -0.062 0.000 0.834 122 E CB -0.044 29.629 29.700 -0.046 0.000 0.772 122 E HN 0.439 nan 8.360 nan 0.000 0.479 123 V N 0.915 120.718 119.914 -0.184 0.000 2.488 123 V HA -0.137 3.984 4.120 0.001 0.000 0.246 123 V C 2.151 178.206 176.094 -0.065 0.000 1.046 123 V CA 1.701 63.852 62.300 -0.247 0.000 1.053 123 V CB -0.250 31.167 31.823 -0.677 0.000 0.679 123 V HN 0.270 nan 8.190 nan 0.000 0.458 124 A N -0.368 122.447 122.820 -0.009 0.000 2.072 124 A HA 0.422 4.742 4.320 0.001 0.000 0.216 124 A C 1.338 178.886 177.584 -0.060 0.000 1.156 124 A CA 1.134 53.219 52.037 0.080 0.000 0.701 124 A CB -0.323 18.719 19.000 0.071 0.000 0.816 124 A HN 0.551 nan 8.150 nan 0.000 0.458 125 G N 0.000 108.770 108.800 -0.050 0.000 5.446 125 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 125 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925