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 3o49_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPVLLKSTET GQYLRINPDG TVDGTRDRSD QHIQFQVSPE GGGEVLLKST DATA SEQUENCE ETGQYLRINP DGTVDGRDRS DQHIQFQVSP EGGGEVLLKS TETGXXXQYL DATA SEQUENCE RINPDGTVDG XXXRDRSDQH IQFQVSP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.615 176.600 0.025 0.000 0.988 10 K CA 0.000 56.297 56.287 0.016 0.000 0.838 10 K CB 0.000 32.509 32.500 0.014 0.000 1.064 11 P HA 0.214 nan 4.420 nan 0.000 0.271 11 P C -0.409 176.919 177.300 0.046 0.000 1.216 11 P CA -0.614 62.502 63.100 0.028 0.000 0.771 11 P CB 0.571 32.268 31.700 -0.004 0.000 0.864 12 V N 1.235 121.201 119.914 0.087 0.000 3.019 12 V HA 0.615 4.717 4.120 -0.030 0.000 0.317 12 V C -0.629 175.558 176.094 0.154 0.000 1.094 12 V CA -1.047 61.309 62.300 0.094 0.000 1.000 12 V CB 1.672 33.539 31.823 0.075 0.000 1.060 12 V HN 0.232 nan 8.190 nan 0.000 0.443 13 L N 2.115 123.425 121.223 0.146 0.000 2.331 13 L HA 0.621 4.943 4.340 -0.030 0.000 0.275 13 L C -0.772 176.235 176.870 0.228 0.000 1.022 13 L CA -0.640 54.333 54.840 0.223 0.000 0.812 13 L CB 1.783 43.949 42.059 0.179 0.000 1.257 13 L HN 0.509 nan 8.230 nan 0.000 0.435 14 L N 3.248 124.632 121.223 0.269 0.000 2.353 14 L HA 0.459 4.781 4.340 -0.030 0.000 0.270 14 L C -0.404 176.683 176.870 0.362 0.000 1.003 14 L CA -0.291 54.645 54.840 0.159 0.000 0.862 14 L CB 1.489 43.399 42.059 -0.249 0.000 1.221 14 L HN 0.525 nan 8.230 nan 0.000 0.430 15 K N 2.286 122.867 120.400 0.301 0.000 2.274 15 K HA 0.347 4.648 4.320 -0.030 0.000 0.262 15 K C -0.119 176.434 176.600 -0.078 0.000 0.961 15 K CA -0.351 55.930 56.287 -0.010 0.000 0.833 15 K CB 1.879 34.215 32.500 -0.273 0.000 1.102 15 K HN 0.463 nan 8.250 nan 0.000 0.436 16 S N 2.650 118.183 115.700 -0.278 0.000 2.516 16 S HA -0.020 4.432 4.470 -0.030 0.000 0.282 16 S C 1.275 175.678 174.600 -0.330 0.000 1.286 16 S CA 0.100 57.973 58.200 -0.544 0.000 1.066 16 S CB 0.725 63.648 63.200 -0.461 0.000 0.884 16 S HN 0.734 nan 8.310 nan 0.000 0.491 17 T N 2.141 116.514 114.554 -0.301 0.000 2.915 17 T HA -0.065 4.267 4.350 -0.030 0.000 0.269 17 T C 1.436 176.035 174.700 -0.168 0.000 1.071 17 T CA 1.230 63.216 62.100 -0.191 0.000 1.132 17 T CB -0.393 68.384 68.868 -0.151 0.000 0.878 17 T HN 0.688 nan 8.240 nan 0.000 0.479 18 E N 1.794 121.882 120.200 -0.187 0.000 2.072 18 E HA -0.073 4.259 4.350 -0.030 0.000 0.190 18 E C 2.188 178.731 176.600 -0.095 0.000 0.982 18 E CA 1.709 58.024 56.400 -0.142 0.000 0.803 18 E CB -0.211 29.386 29.700 -0.172 0.000 0.755 18 E HN 0.775 nan 8.360 nan 0.000 0.453 19 T N -4.247 110.248 114.554 -0.100 0.000 3.054 19 T HA 0.308 4.640 4.350 -0.030 0.000 0.255 19 T C 1.409 176.047 174.700 -0.103 0.000 1.035 19 T CA 0.289 62.346 62.100 -0.070 0.000 0.941 19 T CB 0.521 69.366 68.868 -0.038 0.000 1.026 19 T HN 0.266 nan 8.240 nan 0.000 0.533 20 G N 1.775 110.477 108.800 -0.163 0.000 2.187 20 G HA2 -0.279 3.663 3.960 -0.030 0.000 0.261 20 G HA3 -0.279 3.663 3.960 -0.030 0.000 0.261 20 G C -0.190 174.524 174.900 -0.311 0.000 1.000 20 G CA 0.280 45.241 45.100 -0.231 0.000 0.718 20 G HN 0.688 nan 8.290 nan 0.000 0.519 21 Q N -0.786 118.875 119.800 -0.232 0.000 2.267 21 Q HA 0.537 4.859 4.340 -0.030 0.000 0.255 21 Q C -0.468 175.418 176.000 -0.192 0.000 0.923 21 Q CA -0.501 55.213 55.803 -0.148 0.000 0.925 21 Q CB 0.879 29.601 28.738 -0.027 0.000 1.195 21 Q HN 0.465 nan 8.270 nan 0.000 0.417 22 Y N 1.252 121.613 120.300 0.103 0.000 2.308 22 Y HA 0.221 4.757 4.550 -0.024 0.000 0.329 22 Y C 0.340 176.353 175.900 0.187 0.000 1.111 22 Y CA -0.666 57.524 58.100 0.150 0.000 1.179 22 Y CB 0.731 39.272 38.460 0.134 0.000 1.201 22 Y HN 0.423 nan 8.280 nan 0.000 0.483 23 L N 4.384 125.839 121.223 0.387 0.000 2.490 23 L HA 0.218 4.540 4.340 -0.030 0.000 0.274 23 L C 0.161 177.297 176.870 0.444 0.000 1.201 23 L CA 0.318 55.364 54.840 0.343 0.000 0.869 23 L CB 0.490 42.655 42.059 0.177 0.000 1.123 23 L HN 0.622 nan 8.230 nan 0.000 0.484 24 R N 4.199 124.895 120.500 0.327 0.000 2.574 24 R HA 0.549 4.871 4.340 -0.030 0.000 0.288 24 R C -1.331 175.071 176.300 0.171 0.000 1.004 24 R CA -0.589 55.648 56.100 0.228 0.000 0.895 24 R CB 1.268 31.663 30.300 0.159 0.000 1.191 24 R HN 0.553 nan 8.270 nan 0.000 0.444 25 I N 4.350 124.968 120.570 0.080 0.000 2.312 25 I HA 0.259 4.411 4.170 -0.030 0.000 0.290 25 I C -0.122 175.953 176.117 -0.070 0.000 1.008 25 I CA -0.951 60.366 61.300 0.029 0.000 1.226 25 I CB 1.382 39.396 38.000 0.024 0.000 1.371 25 I HN 0.527 nan 8.210 nan 0.000 0.468 26 N N 7.839 126.480 118.700 -0.098 0.000 2.483 26 N HA 0.209 4.931 4.740 -0.030 0.000 0.269 26 N C -1.781 173.613 175.510 -0.193 0.000 1.209 26 N CA -1.435 51.476 53.050 -0.232 0.000 0.969 26 N CB 0.993 39.385 38.487 -0.158 0.000 1.173 26 N HN 0.266 nan 8.380 nan 0.000 0.475 27 P HA -0.141 nan 4.420 nan 0.000 0.218 27 P C 0.512 177.768 177.300 -0.072 0.000 1.146 27 P CA 1.271 64.294 63.100 -0.128 0.000 0.813 27 P CB 0.118 31.749 31.700 -0.115 0.000 0.778 28 D N -2.001 118.355 120.400 -0.073 0.000 2.349 28 D HA 0.062 4.684 4.640 -0.030 0.000 0.224 28 D C 1.457 177.743 176.300 -0.022 0.000 1.029 28 D CA 0.717 54.693 54.000 -0.039 0.000 0.879 28 D CB -0.866 39.913 40.800 -0.035 0.000 0.906 28 D HN 0.248 nan 8.370 nan 0.000 0.528 29 G N -0.056 108.730 108.800 -0.023 0.000 2.213 29 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.236 29 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.236 29 G C 0.538 175.446 174.900 0.014 0.000 0.991 29 G CA 0.355 45.456 45.100 0.003 0.000 0.629 29 G HN 0.791 nan 8.290 nan 0.000 0.517 30 T N -1.172 113.383 114.554 0.002 0.000 2.868 30 T HA 0.625 4.957 4.350 -0.030 0.000 0.292 30 T C -0.012 174.705 174.700 0.029 0.000 1.028 30 T CA -0.001 62.108 62.100 0.015 0.000 1.059 30 T CB 2.526 71.397 68.868 0.005 0.000 0.991 30 T HN 0.925 nan 8.240 nan 0.000 0.531 31 V N 3.584 123.529 119.914 0.052 0.000 2.588 31 V HA 0.632 4.734 4.120 -0.030 0.000 0.304 31 V C -0.751 175.391 176.094 0.081 0.000 1.042 31 V CA -0.686 61.663 62.300 0.083 0.000 0.877 31 V CB 1.609 33.500 31.823 0.112 0.000 0.996 31 V HN 1.244 nan 8.190 nan 0.000 0.425 32 D N 2.886 123.342 120.400 0.094 0.000 2.825 32 D HA 0.581 5.203 4.640 -0.030 0.000 0.327 32 D C -0.257 176.114 176.300 0.117 0.000 1.277 32 D CA -0.366 53.687 54.000 0.088 0.000 0.950 32 D CB 1.767 42.602 40.800 0.058 0.000 1.438 32 D HN 0.693 nan 8.370 nan 0.000 0.526 33 G N -1.621 107.240 108.800 0.103 0.000 2.448 33 G HA2 0.561 4.503 3.960 -0.030 0.000 0.324 33 G HA3 0.561 4.503 3.960 -0.030 0.000 0.324 33 G C -1.070 173.899 174.900 0.115 0.000 1.203 33 G CA -0.452 44.722 45.100 0.122 0.000 0.954 33 G HN 0.547 nan 8.290 nan 0.000 0.480 34 T N -0.654 113.993 114.554 0.156 0.000 2.868 34 T HA 0.456 4.788 4.350 -0.030 0.000 0.306 34 T C 0.334 175.164 174.700 0.216 0.000 1.224 34 T CA -0.685 61.506 62.100 0.152 0.000 1.012 34 T CB 1.526 70.480 68.868 0.143 0.000 1.221 34 T HN 0.419 nan 8.240 nan 0.000 0.499 35 R N 0.901 121.504 120.500 0.173 0.000 2.397 35 R HA 0.189 4.511 4.340 -0.030 0.000 0.241 35 R C -0.386 176.032 176.300 0.196 0.000 0.914 35 R CA -0.318 55.912 56.100 0.217 0.000 1.071 35 R CB 0.287 30.657 30.300 0.117 0.000 1.116 35 R HN 0.440 nan 8.270 nan 0.000 0.524 36 D N 1.680 122.164 120.400 0.139 0.000 2.470 36 D HA 0.012 4.634 4.640 -0.030 0.000 0.226 36 D C 0.842 177.156 176.300 0.023 0.000 1.196 36 D CA -0.013 54.032 54.000 0.074 0.000 0.979 36 D CB 0.450 41.285 40.800 0.058 0.000 1.059 36 D HN -0.065 nan 8.370 nan 0.000 0.515 37 R N 1.522 122.015 120.500 -0.012 0.000 2.328 37 R HA -0.091 4.230 4.340 -0.030 0.000 0.207 37 R C 1.685 177.918 176.300 -0.110 0.000 1.056 37 R CA 1.028 57.041 56.100 -0.144 0.000 1.016 37 R CB 0.148 30.365 30.300 -0.138 0.000 0.872 37 R HN 0.372 nan 8.270 nan 0.000 0.471 38 S N -0.833 114.834 115.700 -0.055 0.000 2.527 38 S HA -0.043 4.409 4.470 -0.030 0.000 0.222 38 S C 0.475 175.040 174.600 -0.059 0.000 0.985 38 S CA -0.179 57.990 58.200 -0.052 0.000 0.921 38 S CB 0.135 63.319 63.200 -0.027 0.000 0.772 38 S HN 0.130 nan 8.310 nan 0.000 0.529 39 D N 1.952 122.323 120.400 -0.048 0.000 2.401 39 D HA 0.098 4.720 4.640 -0.030 0.000 0.254 39 D C 0.799 177.033 176.300 -0.111 0.000 1.192 39 D CA 0.060 54.040 54.000 -0.035 0.000 0.885 39 D CB 1.036 41.856 40.800 0.034 0.000 1.147 39 D HN 0.209 nan 8.370 nan 0.000 0.478 40 Q N 2.364 122.037 119.800 -0.211 0.000 2.291 40 Q HA -0.127 4.195 4.340 -0.030 0.000 0.205 40 Q C 1.080 176.864 176.000 -0.360 0.000 0.970 40 Q CA 1.047 56.665 55.803 -0.308 0.000 0.876 40 Q CB -0.258 28.248 28.738 -0.387 0.000 0.935 40 Q HN 0.663 nan 8.270 nan 0.000 0.455 41 H N 0.023 119.029 119.070 -0.106 0.000 2.556 41 H HA 0.060 4.598 4.556 -0.031 0.000 0.268 41 H C 1.744 176.965 175.328 -0.178 0.000 0.996 41 H CA 0.426 56.389 56.048 -0.143 0.000 1.157 41 H CB -0.148 29.559 29.762 -0.091 0.000 1.355 41 H HN 0.303 nan 8.280 nan 0.000 0.597 42 I N -1.894 118.645 120.570 -0.053 0.000 3.793 42 I HA 0.091 4.243 4.170 -0.030 0.000 0.315 42 I C -0.056 176.035 176.117 -0.043 0.000 1.275 42 I CA -0.009 61.295 61.300 0.006 0.000 1.214 42 I CB 0.122 38.142 38.000 0.033 0.000 1.018 42 I HN 0.005 nan 8.210 nan 0.000 0.439 43 Q N 1.469 121.154 119.800 -0.192 0.000 2.267 43 Q HA 0.522 4.844 4.340 -0.030 0.000 0.255 43 Q C -1.400 174.411 176.000 -0.315 0.000 0.923 43 Q CA -0.215 55.506 55.803 -0.138 0.000 0.925 43 Q CB 1.527 30.188 28.738 -0.128 0.000 1.195 43 Q HN 0.241 nan 8.270 nan 0.000 0.417 44 F N 0.653 120.585 119.950 -0.030 0.000 2.561 44 F HA 0.334 4.844 4.527 -0.028 0.000 0.321 44 F C 0.010 175.792 175.800 -0.030 0.000 1.065 44 F CA -0.827 57.152 58.000 -0.035 0.000 0.934 44 F CB 1.925 40.899 39.000 -0.043 0.000 1.215 44 F HN 0.326 nan 8.300 nan 0.000 0.471 45 Q N 1.702 121.596 119.800 0.157 0.000 2.307 45 Q HA 0.553 4.875 4.340 -0.030 0.000 0.262 45 Q C -1.198 174.879 176.000 0.128 0.000 0.961 45 Q CA -0.873 54.991 55.803 0.102 0.000 0.882 45 Q CB 2.529 31.297 28.738 0.050 0.000 1.264 45 Q HN 0.368 nan 8.270 nan 0.000 0.446 46 V N 2.528 122.498 119.914 0.092 0.000 2.465 46 V HA 0.435 4.537 4.120 -0.030 0.000 0.279 46 V C 0.045 176.187 176.094 0.079 0.000 1.045 46 V CA -0.230 62.115 62.300 0.075 0.000 0.938 46 V CB 1.105 32.949 31.823 0.035 0.000 0.986 46 V HN 0.896 nan 8.190 nan 0.000 0.467 47 S N 5.419 121.178 115.700 0.099 0.000 2.595 47 S HA 0.812 5.264 4.470 -0.030 0.000 0.281 47 S C -3.228 171.416 174.600 0.073 0.000 1.117 47 S CA -1.763 56.490 58.200 0.088 0.000 0.873 47 S CB 2.587 65.856 63.200 0.115 0.000 1.108 47 S HN 0.441 nan 8.310 nan 0.000 0.477 48 P HA 0.559 nan 4.420 nan 0.000 0.282 48 P C -1.170 176.146 177.300 0.027 0.000 1.249 48 P CA -0.235 62.888 63.100 0.037 0.000 0.806 48 P CB 0.592 32.308 31.700 0.027 0.000 0.984 49 E N 1.654 121.863 120.200 0.015 0.000 2.182 49 E HA 0.516 4.848 4.350 -0.030 0.000 0.258 49 E C 0.546 177.139 176.600 -0.011 0.000 0.879 49 E CA -0.260 56.134 56.400 -0.009 0.000 0.754 49 E CB 0.221 29.906 29.700 -0.025 0.000 1.162 49 E HN 0.680 nan 8.360 nan 0.000 0.419 50 G N 3.258 112.051 108.800 -0.013 0.000 2.574 50 G HA2 -0.336 3.606 3.960 -0.030 0.000 0.282 50 G HA3 -0.336 3.606 3.960 -0.030 0.000 0.282 50 G C 0.837 175.734 174.900 -0.004 0.000 1.257 50 G CA 0.048 45.141 45.100 -0.012 0.000 0.956 50 G HN 0.946 nan 8.290 nan 0.000 0.560 51 G N -0.967 107.830 108.800 -0.005 0.000 2.539 51 G HA2 0.456 4.398 3.960 -0.030 0.000 0.215 51 G HA3 0.456 4.398 3.960 -0.030 0.000 0.215 51 G C 1.248 176.150 174.900 0.003 0.000 1.141 51 G CA 1.526 46.626 45.100 -0.001 0.000 0.806 51 G HN 1.926 nan 8.290 nan 0.000 0.533 52 G N -0.591 108.210 108.800 0.002 0.000 3.815 52 G HA2 0.396 4.338 3.960 -0.030 0.000 0.265 52 G HA3 0.396 4.338 3.960 -0.030 0.000 0.265 52 G C 0.015 174.922 174.900 0.012 0.000 1.026 52 G CA -0.230 44.874 45.100 0.007 0.000 0.868 52 G HN 0.355 nan 8.290 nan 0.000 0.476 53 E N -0.228 119.978 120.200 0.011 0.000 2.299 53 E HA 0.649 4.981 4.350 -0.030 0.000 0.260 53 E C -0.760 175.865 176.600 0.042 0.000 0.944 53 E CA -0.949 55.464 56.400 0.022 0.000 0.815 53 E CB 3.013 32.710 29.700 -0.005 0.000 1.252 53 E HN 0.140 nan 8.360 nan 0.000 0.418 54 V N -1.382 118.580 119.914 0.081 0.000 3.040 54 V HA 0.623 4.725 4.120 -0.030 0.000 0.312 54 V C -0.865 175.322 176.094 0.156 0.000 1.115 54 V CA -1.021 61.336 62.300 0.095 0.000 0.998 54 V CB 1.329 33.198 31.823 0.077 0.000 1.042 54 V HN 0.498 nan 8.190 nan 0.000 0.433 55 L N 2.415 123.727 121.223 0.148 0.000 2.331 55 L HA 0.636 4.958 4.340 -0.030 0.000 0.275 55 L C -0.816 176.190 176.870 0.226 0.000 1.022 55 L CA -0.680 54.295 54.840 0.225 0.000 0.812 55 L CB 1.831 43.999 42.059 0.182 0.000 1.257 55 L HN 0.519 nan 8.230 nan 0.000 0.435 56 L N 3.189 124.562 121.223 0.249 0.000 2.324 56 L HA 0.460 4.782 4.340 -0.030 0.000 0.274 56 L C -0.308 176.772 176.870 0.351 0.000 1.012 56 L CA -0.262 54.662 54.840 0.139 0.000 0.859 56 L CB 1.302 43.206 42.059 -0.258 0.000 1.224 56 L HN 0.518 nan 8.230 nan 0.000 0.429 57 K N 1.967 122.553 120.400 0.309 0.000 2.206 57 K HA 0.332 4.634 4.320 -0.030 0.000 0.264 57 K C 0.020 176.608 176.600 -0.019 0.000 0.967 57 K CA -0.394 55.919 56.287 0.042 0.000 0.844 57 K CB 1.804 34.194 32.500 -0.184 0.000 1.099 57 K HN 0.435 nan 8.250 nan 0.000 0.441 58 S N 2.637 118.211 115.700 -0.210 0.000 2.515 58 S HA -0.061 4.391 4.470 -0.030 0.000 0.285 58 S C 1.324 175.758 174.600 -0.277 0.000 1.265 58 S CA 0.272 58.211 58.200 -0.435 0.000 1.079 58 S CB 0.703 63.715 63.200 -0.312 0.000 0.877 58 S HN 0.790 nan 8.310 nan 0.000 0.493 59 T N 3.517 117.912 114.554 -0.265 0.000 2.821 59 T HA -0.053 4.279 4.350 -0.030 0.000 0.267 59 T C 1.472 176.086 174.700 -0.144 0.000 1.046 59 T CA 1.349 63.350 62.100 -0.164 0.000 1.139 59 T CB -0.295 68.494 68.868 -0.131 0.000 0.871 59 T HN 0.715 nan 8.240 nan 0.000 0.454 60 E N 0.580 120.685 120.200 -0.160 0.000 2.158 60 E HA -0.008 4.324 4.350 -0.030 0.000 0.191 60 E C 2.345 178.906 176.600 -0.064 0.000 0.982 60 E CA 1.633 57.962 56.400 -0.119 0.000 0.823 60 E CB -0.166 29.430 29.700 -0.173 0.000 0.766 60 E HN 0.812 nan 8.360 nan 0.000 0.468 61 T N -4.412 110.101 114.554 -0.067 0.000 2.971 61 T HA 0.322 4.654 4.350 -0.030 0.000 0.252 61 T C 1.513 176.160 174.700 -0.088 0.000 1.022 61 T CA 0.752 62.823 62.100 -0.048 0.000 0.980 61 T CB 0.780 69.633 68.868 -0.025 0.000 1.044 61 T HN 0.175 nan 8.240 nan 0.000 0.501 62 G N 1.462 110.175 108.800 -0.145 0.000 2.184 62 G HA2 -0.258 3.684 3.960 -0.030 0.000 0.264 62 G HA3 -0.258 3.684 3.960 -0.030 0.000 0.264 62 G C -0.131 174.584 174.900 -0.308 0.000 0.975 62 G CA 0.202 45.177 45.100 -0.208 0.000 0.642 62 G HN 0.701 nan 8.290 nan 0.000 0.536 63 Q N -0.495 119.176 119.800 -0.216 0.000 2.288 63 Q HA 0.540 4.862 4.340 -0.030 0.000 0.254 63 Q C -0.425 175.459 176.000 -0.192 0.000 0.932 63 Q CA -0.378 55.335 55.803 -0.150 0.000 0.902 63 Q CB 0.708 29.427 28.738 -0.033 0.000 1.203 63 Q HN 0.469 nan 8.270 nan 0.000 0.415 64 Y N 1.077 121.435 120.300 0.097 0.000 2.310 64 Y HA 0.222 4.753 4.550 -0.031 0.000 0.326 64 Y C 0.277 176.282 175.900 0.174 0.000 1.151 64 Y CA -0.690 57.495 58.100 0.142 0.000 1.195 64 Y CB 0.718 39.256 38.460 0.129 0.000 1.210 64 Y HN 0.410 nan 8.280 nan 0.000 0.483 65 L N 4.390 125.840 121.223 0.377 0.000 2.455 65 L HA 0.226 4.548 4.340 -0.030 0.000 0.272 65 L C 0.144 177.260 176.870 0.409 0.000 1.174 65 L CA 0.276 55.310 54.840 0.323 0.000 0.869 65 L CB 0.486 42.649 42.059 0.172 0.000 1.130 65 L HN 0.609 nan 8.230 nan 0.000 0.474 66 R N 4.565 125.246 120.500 0.302 0.000 2.532 66 R HA 0.559 4.881 4.340 -0.030 0.000 0.297 66 R C -1.246 175.162 176.300 0.180 0.000 0.984 66 R CA -0.582 55.653 56.100 0.226 0.000 0.884 66 R CB 1.249 31.644 30.300 0.158 0.000 1.182 66 R HN 0.560 nan 8.270 nan 0.000 0.442 67 I N 4.543 125.187 120.570 0.122 0.000 2.312 67 I HA 0.247 4.399 4.170 -0.030 0.000 0.290 67 I C -0.102 175.997 176.117 -0.030 0.000 1.008 67 I CA -0.935 60.405 61.300 0.066 0.000 1.226 67 I CB 1.338 39.378 38.000 0.066 0.000 1.371 67 I HN 0.552 nan 8.210 nan 0.000 0.468 68 N N 7.793 126.445 118.700 -0.080 0.000 2.467 68 N HA 0.181 4.903 4.740 -0.030 0.000 0.262 68 N C -1.749 173.639 175.510 -0.204 0.000 1.234 68 N CA -1.322 51.588 53.050 -0.234 0.000 0.952 68 N CB 0.819 39.212 38.487 -0.156 0.000 1.158 68 N HN 0.258 nan 8.380 nan 0.000 0.463 69 P HA -0.150 nan 4.420 nan 0.000 0.217 69 P C 0.529 177.787 177.300 -0.070 0.000 1.148 69 P CA 1.333 64.352 63.100 -0.134 0.000 0.828 69 P CB 0.105 31.733 31.700 -0.120 0.000 0.783 70 D N -2.153 118.206 120.400 -0.070 0.000 2.349 70 D HA 0.062 4.684 4.640 -0.030 0.000 0.224 70 D C 1.439 177.729 176.300 -0.018 0.000 1.029 70 D CA 0.748 54.727 54.000 -0.036 0.000 0.879 70 D CB -0.872 39.908 40.800 -0.033 0.000 0.906 70 D HN 0.245 nan 8.370 nan 0.000 0.528 71 G N 0.016 108.805 108.800 -0.018 0.000 2.194 71 G HA2 -0.265 3.677 3.960 -0.030 0.000 0.236 71 G HA3 -0.265 3.677 3.960 -0.030 0.000 0.236 71 G C 0.520 175.431 174.900 0.019 0.000 0.987 71 G CA 0.355 45.460 45.100 0.008 0.000 0.635 71 G HN 0.771 nan 8.290 nan 0.000 0.520 72 T N -1.168 113.388 114.554 0.005 0.000 2.898 72 T HA 0.599 4.931 4.350 -0.030 0.000 0.301 72 T C 0.026 174.746 174.700 0.033 0.000 1.049 72 T CA -0.022 62.088 62.100 0.017 0.000 1.095 72 T CB 2.568 71.440 68.868 0.006 0.000 0.976 72 T HN 0.895 nan 8.240 nan 0.000 0.539 73 V N 3.784 123.730 119.914 0.055 0.000 2.531 73 V HA 0.589 4.691 4.120 -0.030 0.000 0.301 73 V C -0.661 175.481 176.094 0.080 0.000 1.034 73 V CA -0.730 61.620 62.300 0.084 0.000 0.865 73 V CB 1.460 33.350 31.823 0.111 0.000 0.995 73 V HN 1.214 nan 8.190 nan 0.000 0.424 74 D N 3.087 123.541 120.400 0.089 0.000 2.744 74 D HA 0.663 5.284 4.640 -0.030 0.000 0.304 74 D C -0.020 176.346 176.300 0.110 0.000 1.179 74 D CA -0.363 53.686 54.000 0.082 0.000 1.024 74 D CB 1.822 42.654 40.800 0.054 0.000 1.453 74 D HN 0.619 nan 8.370 nan 0.000 0.529 75 G N -1.504 107.352 108.800 0.093 0.000 2.667 75 G HA2 0.575 4.517 3.960 -0.030 0.000 0.310 75 G HA3 0.575 4.517 3.960 -0.030 0.000 0.310 75 G C -0.026 174.937 174.900 0.104 0.000 1.259 75 G CA -0.819 44.347 45.100 0.110 0.000 1.019 75 G HN 0.392 nan 8.290 nan 0.000 0.496 76 R N -0.937 119.658 120.500 0.159 0.000 2.538 76 R HA 0.118 4.440 4.340 -0.030 0.000 0.372 76 R C -0.683 175.735 176.300 0.196 0.000 0.950 76 R CA -0.403 55.812 56.100 0.193 0.000 1.168 76 R CB 0.921 31.277 30.300 0.092 0.000 1.542 76 R HN 0.475 nan 8.270 nan 0.000 0.536 77 D N 1.540 122.030 120.400 0.150 0.000 2.359 77 D HA -0.001 4.621 4.640 -0.030 0.000 0.250 77 D C 1.070 177.404 176.300 0.057 0.000 1.264 77 D CA 0.049 54.104 54.000 0.091 0.000 0.911 77 D CB 0.968 41.807 40.800 0.064 0.000 1.056 77 D HN -0.150 nan 8.370 nan 0.000 0.499 78 R N 2.029 122.554 120.500 0.041 0.000 2.237 78 R HA -0.081 4.241 4.340 -0.030 0.000 0.219 78 R C 1.710 177.963 176.300 -0.080 0.000 1.080 78 R CA 1.364 57.431 56.100 -0.056 0.000 0.995 78 R CB -0.341 29.954 30.300 -0.009 0.000 0.875 78 R HN 0.363 nan 8.270 nan 0.000 0.462 79 S N -1.058 114.622 115.700 -0.035 0.000 2.603 79 S HA -0.001 4.451 4.470 -0.030 0.000 0.220 79 S C 0.487 175.060 174.600 -0.044 0.000 0.967 79 S CA -0.241 57.936 58.200 -0.039 0.000 0.920 79 S CB -0.253 62.937 63.200 -0.017 0.000 0.773 79 S HN 0.271 nan 8.310 nan 0.000 0.529 80 D N 1.428 121.807 120.400 -0.036 0.000 2.424 80 D HA 0.035 4.657 4.640 -0.030 0.000 0.244 80 D C 0.202 176.454 176.300 -0.079 0.000 1.134 80 D CA 0.153 54.145 54.000 -0.013 0.000 0.881 80 D CB 0.724 41.544 40.800 0.034 0.000 1.191 80 D HN 0.204 nan 8.370 nan 0.000 0.445 81 Q N 1.913 121.635 119.800 -0.130 0.000 2.220 81 Q HA 0.025 4.347 4.340 -0.030 0.000 0.205 81 Q C 0.059 175.769 176.000 -0.483 0.000 0.865 81 Q CA 0.216 55.845 55.803 -0.290 0.000 0.960 81 Q CB 0.335 28.879 28.738 -0.322 0.000 1.097 81 Q HN 0.554 nan 8.270 nan 0.000 0.493 82 H N -0.322 118.683 119.070 -0.108 0.000 2.581 82 H HA 0.213 4.750 4.556 -0.031 0.000 0.275 82 H C 1.353 176.575 175.328 -0.176 0.000 1.126 82 H CA 0.066 56.028 56.048 -0.144 0.000 1.097 82 H CB 0.701 30.410 29.762 -0.089 0.000 1.626 82 H HN 0.239 nan 8.280 nan 0.000 0.565 83 I N -1.903 118.615 120.570 -0.087 0.000 4.018 83 I HA 0.228 4.380 4.170 -0.030 0.000 0.337 83 I C -0.405 175.665 176.117 -0.078 0.000 1.327 83 I CA -0.277 61.012 61.300 -0.018 0.000 1.100 83 I CB 0.399 38.410 38.000 0.019 0.000 1.025 83 I HN -0.204 nan 8.210 nan 0.000 0.396 84 Q N 1.598 121.243 119.800 -0.257 0.000 2.274 84 Q HA 0.580 4.902 4.340 -0.030 0.000 0.256 84 Q C -1.343 174.432 176.000 -0.374 0.000 0.927 84 Q CA 0.160 55.852 55.803 -0.186 0.000 0.939 84 Q CB 1.473 30.113 28.738 -0.162 0.000 1.201 84 Q HN 0.252 nan 8.270 nan 0.000 0.426 85 F N 0.529 120.453 119.950 -0.042 0.000 2.538 85 F HA 0.430 4.938 4.527 -0.033 0.000 0.325 85 F C 0.237 176.016 175.800 -0.036 0.000 1.066 85 F CA -0.884 57.090 58.000 -0.044 0.000 0.946 85 F CB 1.776 40.746 39.000 -0.050 0.000 1.199 85 F HN 0.288 nan 8.300 nan 0.000 0.473 86 Q N 1.421 121.306 119.800 0.142 0.000 2.293 86 Q HA 0.577 4.899 4.340 -0.030 0.000 0.261 86 Q C -1.282 174.793 176.000 0.125 0.000 0.960 86 Q CA -0.937 54.924 55.803 0.097 0.000 0.882 86 Q CB 2.719 31.485 28.738 0.046 0.000 1.275 86 Q HN 0.376 nan 8.270 nan 0.000 0.445 87 V N 2.511 122.479 119.914 0.090 0.000 2.370 87 V HA 0.297 4.399 4.120 -0.030 0.000 0.279 87 V C -0.169 175.972 176.094 0.079 0.000 1.029 87 V CA -0.437 61.909 62.300 0.076 0.000 0.870 87 V CB 1.240 33.085 31.823 0.037 0.000 0.984 87 V HN 0.836 nan 8.190 nan 0.000 0.451 88 S N 5.762 121.523 115.700 0.102 0.000 2.449 88 S HA 0.655 5.107 4.470 -0.030 0.000 0.310 88 S C -2.873 171.768 174.600 0.067 0.000 1.096 88 S CA -1.892 56.361 58.200 0.088 0.000 1.095 88 S CB 1.704 64.975 63.200 0.118 0.000 1.007 88 S HN 0.463 nan 8.310 nan 0.000 0.474 89 P HA 0.258 nan 4.420 nan 0.000 0.267 89 P C 0.037 177.354 177.300 0.027 0.000 1.205 89 P CA 0.094 63.215 63.100 0.035 0.000 0.765 89 P CB 0.584 32.300 31.700 0.027 0.000 0.828 90 E N 2.582 122.793 120.200 0.019 0.000 2.526 90 E HA 0.295 4.627 4.350 -0.030 0.000 0.208 90 E C 0.235 176.831 176.600 -0.007 0.000 0.997 90 E CA -0.037 56.364 56.400 0.001 0.000 0.961 90 E CB -0.285 29.411 29.700 -0.007 0.000 1.030 90 E HN 0.606 nan 8.360 nan 0.000 0.483 91 G N -0.575 108.225 108.800 0.000 0.000 2.999 91 G HA2 0.202 4.143 3.960 -0.030 0.000 0.686 91 G HA3 0.202 4.143 3.960 -0.030 0.000 0.686 91 G C 0.626 175.522 174.900 -0.007 0.000 1.057 91 G CA -0.163 44.935 45.100 -0.004 0.000 0.784 91 G HN 1.048 nan 8.290 nan 0.000 0.575 92 G N 0.192 108.990 108.800 -0.004 0.000 2.142 92 G HA2 0.414 4.356 3.960 -0.030 0.000 0.225 92 G HA3 0.414 4.356 3.960 -0.030 0.000 0.225 92 G C 1.868 176.768 174.900 -0.001 0.000 1.015 92 G CA 0.822 45.918 45.100 -0.006 0.000 0.716 92 G HN 3.157 nan 8.290 nan 0.000 0.508 93 G N -1.239 107.565 108.800 0.006 0.000 2.234 93 G HA2 -0.272 3.670 3.960 -0.030 0.000 0.260 93 G HA3 -0.272 3.670 3.960 -0.030 0.000 0.260 93 G C 0.309 175.222 174.900 0.022 0.000 0.987 93 G CA 1.161 46.269 45.100 0.014 0.000 0.625 93 G HN 1.130 nan 8.290 nan 0.000 0.532 94 E N 0.138 120.347 120.200 0.015 0.000 2.349 94 E HA 0.528 4.860 4.350 -0.030 0.000 0.265 94 E C 0.429 177.055 176.600 0.043 0.000 1.064 94 E CA -0.034 56.382 56.400 0.026 0.000 0.886 94 E CB 2.126 31.825 29.700 -0.002 0.000 1.036 94 E HN 0.890 nan 8.360 nan 0.000 0.413 95 V N -0.508 119.455 119.914 0.082 0.000 3.040 95 V HA 0.580 4.682 4.120 -0.030 0.000 0.312 95 V C -0.734 175.449 176.094 0.148 0.000 1.115 95 V CA -1.113 61.241 62.300 0.090 0.000 0.998 95 V CB 1.337 33.203 31.823 0.072 0.000 1.042 95 V HN 0.501 nan 8.190 nan 0.000 0.433 96 L N 2.631 123.938 121.223 0.139 0.000 2.344 96 L HA 0.631 4.953 4.340 -0.030 0.000 0.272 96 L C -0.737 176.269 176.870 0.228 0.000 1.035 96 L CA -0.670 54.299 54.840 0.216 0.000 0.807 96 L CB 1.655 43.813 42.059 0.165 0.000 1.237 96 L HN 0.524 nan 8.230 nan 0.000 0.442 97 L N 3.103 124.484 121.223 0.263 0.000 2.353 97 L HA 0.458 4.780 4.340 -0.030 0.000 0.270 97 L C -0.357 176.728 176.870 0.358 0.000 1.003 97 L CA -0.282 54.653 54.840 0.158 0.000 0.862 97 L CB 1.383 43.303 42.059 -0.230 0.000 1.221 97 L HN 0.517 nan 8.230 nan 0.000 0.430 98 K N 2.143 122.726 120.400 0.305 0.000 2.307 98 K HA 0.359 4.661 4.320 -0.030 0.000 0.263 98 K C -0.182 176.400 176.600 -0.031 0.000 0.973 98 K CA -0.336 55.969 56.287 0.030 0.000 0.846 98 K CB 1.795 34.188 32.500 -0.178 0.000 1.100 98 K HN 0.440 nan 8.250 nan 0.000 0.438 99 S N 2.505 118.073 115.700 -0.219 0.000 2.510 99 S HA -0.013 4.439 4.470 -0.030 0.000 0.279 99 S C 1.359 175.771 174.600 -0.314 0.000 1.284 99 S CA -0.086 57.806 58.200 -0.513 0.000 1.059 99 S CB 0.719 63.641 63.200 -0.463 0.000 0.901 99 S HN 0.755 nan 8.310 nan 0.000 0.491 100 T N 2.219 116.595 114.554 -0.298 0.000 2.867 100 T HA -0.079 4.253 4.350 -0.030 0.000 0.268 100 T C 1.448 176.044 174.700 -0.174 0.000 1.057 100 T CA 1.267 63.252 62.100 -0.192 0.000 1.136 100 T CB -0.378 68.396 68.868 -0.156 0.000 0.874 100 T HN 0.669 nan 8.240 nan 0.000 0.466 101 E N 1.817 121.894 120.200 -0.206 0.000 2.107 101 E HA -0.066 4.265 4.350 -0.030 0.000 0.191 101 E C 2.082 178.629 176.600 -0.088 0.000 0.982 101 E CA 1.638 57.928 56.400 -0.182 0.000 0.809 101 E CB -0.216 29.279 29.700 -0.341 0.000 0.756 101 E HN 0.787 nan 8.360 nan 0.000 0.459 102 T N -3.577 110.936 114.554 -0.068 0.000 3.040 102 T HA 0.468 4.800 4.350 -0.030 0.000 0.266 102 T C 0.899 175.549 174.700 -0.082 0.000 1.005 102 T CA 0.128 62.207 62.100 -0.035 0.000 0.906 102 T CB 0.282 69.156 68.868 0.010 0.000 1.082 102 T HN 0.328 nan 8.240 nan 0.000 0.531 108 Y N 0.836 121.200 120.300 0.107 0.000 2.299 108 Y HA 0.360 4.898 4.550 -0.019 0.000 0.326 108 Y C 0.316 176.327 175.900 0.185 0.000 1.164 108 Y CA -0.731 57.460 58.100 0.152 0.000 1.234 108 Y CB 0.612 39.154 38.460 0.136 0.000 1.219 108 Y HN 0.504 nan 8.280 nan 0.000 0.497 109 L N 4.491 125.942 121.223 0.379 0.000 2.453 109 L HA 0.233 4.555 4.340 -0.030 0.000 0.272 109 L C -0.128 176.993 176.870 0.419 0.000 1.182 109 L CA 0.244 55.279 54.840 0.325 0.000 0.858 109 L CB 0.188 42.337 42.059 0.150 0.000 1.120 109 L HN 0.726 nan 8.230 nan 0.000 0.474 110 R N 5.444 126.131 120.500 0.312 0.000 2.575 110 R HA 0.591 4.913 4.340 -0.030 0.000 0.293 110 R C -1.558 174.850 176.300 0.180 0.000 0.983 110 R CA -0.592 55.645 56.100 0.229 0.000 0.887 110 R CB 1.026 31.422 30.300 0.159 0.000 1.184 110 R HN 0.707 nan 8.270 nan 0.000 0.445 111 I N 4.221 124.857 120.570 0.110 0.000 2.339 111 I HA 0.287 4.439 4.170 -0.030 0.000 0.290 111 I C -0.201 175.911 176.117 -0.009 0.000 0.994 111 I CA -1.032 60.305 61.300 0.062 0.000 1.191 111 I CB 1.520 39.551 38.000 0.051 0.000 1.343 111 I HN 0.534 nan 8.210 nan 0.000 0.458 112 N N 7.652 126.324 118.700 -0.048 0.000 2.493 112 N HA 0.236 4.958 4.740 -0.030 0.000 0.275 112 N C -1.790 173.658 175.510 -0.102 0.000 1.186 112 N CA -1.498 51.457 53.050 -0.159 0.000 0.978 112 N CB 1.063 39.467 38.487 -0.138 0.000 1.184 112 N HN 0.263 nan 8.380 nan 0.000 0.487 113 P HA -0.139 nan 4.420 nan 0.000 0.219 113 P C 0.504 177.785 177.300 -0.031 0.000 1.146 113 P CA 1.267 64.338 63.100 -0.049 0.000 0.808 113 P CB 0.110 31.786 31.700 -0.041 0.000 0.779 114 D N -1.826 118.550 120.400 -0.040 0.000 2.363 114 D HA 0.040 4.662 4.640 -0.030 0.000 0.226 114 D C 1.446 177.743 176.300 -0.005 0.000 1.020 114 D CA 0.797 54.786 54.000 -0.019 0.000 0.892 114 D CB -0.989 39.799 40.800 -0.021 0.000 0.900 114 D HN 0.246 nan 8.370 nan 0.000 0.531 115 G N -0.072 108.727 108.800 -0.002 0.000 2.175 115 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.244 115 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.244 115 G C 0.503 175.420 174.900 0.028 0.000 0.982 115 G CA 0.424 45.536 45.100 0.020 0.000 0.641 115 G HN 0.779 nan 8.290 nan 0.000 0.527 116 T N -1.349 113.213 114.554 0.014 0.000 2.899 116 T HA 0.624 4.956 4.350 -0.030 0.000 0.295 116 T C 0.047 174.771 174.700 0.040 0.000 1.033 116 T CA -0.124 61.990 62.100 0.024 0.000 1.084 116 T CB 2.652 71.526 68.868 0.011 0.000 0.979 116 T HN 0.853 nan 8.240 nan 0.000 0.532 117 V N 3.493 123.443 119.914 0.059 0.000 2.487 117 V HA 0.621 4.723 4.120 -0.030 0.000 0.298 117 V C -0.713 175.430 176.094 0.082 0.000 1.028 117 V CA -0.682 61.670 62.300 0.088 0.000 0.860 117 V CB 1.446 33.339 31.823 0.115 0.000 0.991 117 V HN 1.227 nan 8.190 nan 0.000 0.427 118 D N 2.922 123.377 120.400 0.092 0.000 2.825 118 D HA 0.673 5.295 4.640 -0.030 0.000 0.327 118 D C -0.035 176.333 176.300 0.114 0.000 1.277 118 D CA -0.288 53.762 54.000 0.085 0.000 0.950 118 D CB 1.531 42.364 40.800 0.054 0.000 1.438 118 D HN 0.649 nan 8.370 nan 0.000 0.526 124 D N 2.168 122.687 120.400 0.198 0.000 2.383 124 D HA 0.054 4.676 4.640 -0.030 0.000 0.245 124 D C 0.892 177.237 176.300 0.075 0.000 1.263 124 D CA 0.195 54.271 54.000 0.127 0.000 0.936 124 D CB 0.671 41.519 40.800 0.080 0.000 1.053 124 D HN 0.054 nan 8.370 nan 0.000 0.507 125 R N 1.936 122.461 120.500 0.042 0.000 2.293 125 R HA -0.102 4.220 4.340 -0.030 0.000 0.219 125 R C 1.359 177.552 176.300 -0.179 0.000 1.091 125 R CA 1.093 57.059 56.100 -0.222 0.000 1.004 125 R CB 0.167 30.395 30.300 -0.120 0.000 0.865 125 R HN 0.414 nan 8.270 nan 0.000 0.469 126 S N -0.772 114.883 115.700 -0.075 0.000 2.575 126 S HA -0.006 4.446 4.470 -0.030 0.000 0.215 126 S C 0.375 174.939 174.600 -0.061 0.000 0.966 126 S CA -0.489 57.672 58.200 -0.066 0.000 0.911 126 S CB 0.130 63.310 63.200 -0.033 0.000 0.780 126 S HN 0.154 nan 8.310 nan 0.000 0.514 127 D N 1.963 122.335 120.400 -0.045 0.000 2.455 127 D HA 0.021 4.643 4.640 -0.030 0.000 0.241 127 D C 0.459 176.704 176.300 -0.091 0.000 1.138 127 D CA 0.322 54.317 54.000 -0.009 0.000 0.877 127 D CB 0.781 41.620 40.800 0.064 0.000 1.187 127 D HN 0.411 nan 8.370 nan 0.000 0.451 128 Q N 1.890 121.578 119.800 -0.187 0.000 2.415 128 Q HA -0.049 4.273 4.340 -0.030 0.000 0.206 128 Q C 0.245 175.947 176.000 -0.496 0.000 0.946 128 Q CA 0.424 56.011 55.803 -0.360 0.000 0.951 128 Q CB 0.190 28.678 28.738 -0.415 0.000 1.026 128 Q HN 0.545 nan 8.270 nan 0.000 0.510 129 H N -0.610 118.398 119.070 -0.103 0.000 2.592 129 H HA 0.147 4.688 4.556 -0.025 0.000 0.279 129 H C 1.308 176.533 175.328 -0.173 0.000 1.089 129 H CA -0.031 55.936 56.048 -0.134 0.000 1.150 129 H CB 0.394 30.109 29.762 -0.079 0.000 1.575 129 H HN 0.263 nan 8.280 nan 0.000 0.547 130 I N -2.244 118.281 120.570 -0.075 0.000 4.018 130 I HA 0.251 4.403 4.170 -0.030 0.000 0.337 130 I C -0.474 175.605 176.117 -0.063 0.000 1.327 130 I CA -0.356 60.941 61.300 -0.004 0.000 1.100 130 I CB 0.397 38.433 38.000 0.060 0.000 1.025 130 I HN -0.118 nan 8.210 nan 0.000 0.396 131 Q N 1.713 121.377 119.800 -0.228 0.000 2.279 131 Q HA 0.549 4.871 4.340 -0.030 0.000 0.256 131 Q C -1.377 174.416 176.000 -0.346 0.000 0.937 131 Q CA 0.304 56.011 55.803 -0.161 0.000 0.933 131 Q CB 1.246 29.896 28.738 -0.146 0.000 1.189 131 Q HN 0.273 nan 8.270 nan 0.000 0.417 132 F N 0.585 120.509 119.950 -0.043 0.000 2.522 132 F HA 0.349 4.864 4.527 -0.019 0.000 0.324 132 F C 0.164 175.940 175.800 -0.039 0.000 1.077 132 F CA -0.916 57.055 58.000 -0.048 0.000 0.944 132 F CB 1.817 40.783 39.000 -0.057 0.000 1.175 132 F HN 0.335 nan 8.300 nan 0.000 0.468 133 Q N 2.533 122.413 119.800 0.134 0.000 2.314 133 Q HA 0.533 4.855 4.340 -0.030 0.000 0.259 133 Q C -1.620 174.454 176.000 0.124 0.000 0.951 133 Q CA -0.597 55.262 55.803 0.092 0.000 0.909 133 Q CB 1.561 30.323 28.738 0.041 0.000 1.236 133 Q HN 0.569 nan 8.270 nan 0.000 0.444 134 V N 4.076 124.045 119.914 0.092 0.000 2.383 134 V HA 0.352 4.454 4.120 -0.030 0.000 0.275 134 V C -0.187 175.952 176.094 0.076 0.000 1.036 134 V CA -0.315 62.029 62.300 0.075 0.000 0.889 134 V CB 0.965 32.807 31.823 0.032 0.000 0.985 134 V HN 0.862 nan 8.190 nan 0.000 0.459 135 S N 5.601 121.360 115.700 0.097 0.000 2.542 135 S HA 0.796 5.248 4.470 -0.030 0.000 0.293 135 S C -2.862 171.779 174.600 0.069 0.000 1.089 135 S CA -1.704 56.546 58.200 0.083 0.000 0.961 135 S CB 2.373 65.634 63.200 0.102 0.000 1.062 135 S HN 0.429 nan 8.310 nan 0.000 0.483 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.121 63.100 0.035 0.000 0.800 136 P CB 0.000 31.716 31.700 0.026 0.000 0.726