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 1n43_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYAQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 16 G C 0.000 174.762 174.900 -0.229 0.000 0.946 16 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 17 I N 0.115 120.431 120.570 -0.423 0.000 2.867 17 I HA 0.079 4.273 4.170 0.040 0.000 0.265 17 I C 1.327 177.421 176.117 -0.038 0.000 1.162 17 I CA 0.558 61.686 61.300 -0.287 0.000 1.471 17 I CB 0.190 37.815 38.000 -0.624 0.000 1.123 17 I HN 0.350 nan 8.210 nan 0.000 0.440 18 T N 1.754 116.194 114.554 -0.191 0.000 2.928 18 T HA 0.434 4.808 4.350 0.040 0.000 0.305 18 T C 0.266 174.847 174.700 -0.198 0.000 1.035 18 T CA 0.756 62.739 62.100 -0.195 0.000 1.145 18 T CB 0.799 69.550 68.868 -0.194 0.000 0.963 18 T HN 0.624 nan 8.240 nan 0.000 0.545 19 G N 2.016 110.645 108.800 -0.285 0.000 2.357 19 G HA2 0.235 4.219 3.960 0.040 0.000 0.289 19 G HA3 0.235 4.219 3.960 0.040 0.000 0.289 19 G C -0.907 173.668 174.900 -0.542 0.000 1.302 19 G CA -0.998 43.846 45.100 -0.428 0.000 0.936 19 G HN 0.656 nan 8.290 nan 0.000 0.513 20 T N 0.955 115.145 114.554 -0.606 0.000 2.744 20 T HA 0.566 4.940 4.350 0.040 0.000 0.291 20 T C -0.890 173.300 174.700 -0.849 0.000 0.957 20 T CA 0.288 62.018 62.100 -0.616 0.000 1.002 20 T CB 0.475 69.069 68.868 -0.458 0.000 0.919 20 T HN 0.423 nan 8.240 nan 0.000 0.468 21 W N 2.292 123.235 121.300 -0.595 0.000 2.627 21 W HA 0.613 5.301 4.660 0.046 0.000 0.339 21 W C -0.994 175.295 176.519 -0.384 0.000 1.058 21 W CA -0.946 56.203 57.345 -0.327 0.000 1.223 21 W CB 1.110 30.558 29.460 -0.020 0.000 1.389 21 W HN 0.543 nan 8.180 nan 0.000 0.541 22 Y N 1.502 122.105 120.300 0.504 0.000 2.361 22 Y HA 0.636 5.212 4.550 0.043 0.000 0.337 22 Y C 0.547 176.613 175.900 0.276 0.000 0.965 22 Y CA -1.529 56.765 58.100 0.322 0.000 1.091 22 Y CB 1.081 39.634 38.460 0.155 0.000 1.182 22 Y HN 0.497 nan 8.280 nan 0.000 0.450 23 A N 2.870 125.813 122.820 0.205 0.000 2.313 23 A HA 0.184 4.528 4.320 0.040 0.000 0.261 23 A C 1.417 178.985 177.584 -0.027 0.000 1.090 23 A CA -0.512 51.368 52.037 -0.262 0.000 0.807 23 A CB 0.547 19.284 19.000 -0.438 0.000 1.055 23 A HN 0.859 nan 8.150 nan 0.000 0.492 24 Q N 0.755 120.522 119.800 -0.054 0.000 2.234 24 Q HA -0.164 4.200 4.340 0.040 0.000 0.206 24 Q C 1.309 177.329 176.000 0.033 0.000 0.980 24 Q CA 1.768 57.583 55.803 0.020 0.000 0.869 24 Q CB -0.534 28.220 28.738 0.027 0.000 0.912 24 Q HN 0.750 nan 8.270 nan 0.000 0.436 25 L N -0.250 120.992 121.223 0.033 0.000 2.291 25 L HA 0.008 4.372 4.340 0.040 0.000 0.214 25 L C 1.388 178.296 176.870 0.064 0.000 1.120 25 L CA 1.106 55.978 54.840 0.053 0.000 0.799 25 L CB -0.308 41.798 42.059 0.078 0.000 0.925 25 L HN 0.616 nan 8.230 nan 0.000 0.446 26 G N -1.282 107.566 108.800 0.080 0.000 2.195 26 G HA2 -0.230 3.754 3.960 0.040 0.000 0.224 26 G HA3 -0.230 3.754 3.960 0.040 0.000 0.224 26 G C 0.350 175.329 174.900 0.132 0.000 0.990 26 G CA 0.205 45.359 45.100 0.089 0.000 0.639 26 G HN 0.293 nan 8.290 nan 0.000 0.514 27 S N 1.033 116.816 115.700 0.139 0.000 2.572 27 S HA 0.518 5.012 4.470 0.040 0.000 0.279 27 S C 0.425 175.073 174.600 0.080 0.000 1.341 27 S CA 0.753 59.016 58.200 0.105 0.000 1.043 27 S CB 1.187 64.496 63.200 0.180 0.000 0.887 27 S HN 0.469 nan 8.310 nan 0.000 0.516 28 T N 3.557 118.073 114.554 -0.064 0.000 2.779 28 T HA 0.428 4.802 4.350 0.040 0.000 0.280 28 T C -0.979 173.544 174.700 -0.295 0.000 0.987 28 T CA -0.302 61.754 62.100 -0.072 0.000 0.966 28 T CB 0.319 69.206 68.868 0.032 0.000 0.933 28 T HN 0.422 nan 8.240 nan 0.000 0.442 29 F N 5.056 124.768 119.950 -0.397 0.000 2.382 29 F HA 0.585 5.130 4.527 0.030 0.000 0.361 29 F C -1.066 174.558 175.800 -0.294 0.000 1.109 29 F CA -2.112 55.637 58.000 -0.418 0.000 1.031 29 F CB 0.264 39.014 39.000 -0.417 0.000 1.234 29 F HN 0.446 nan 8.300 nan 0.000 0.445 30 I N 7.718 128.058 120.570 -0.383 0.000 2.330 30 I HA 0.411 4.605 4.170 0.040 0.000 0.286 30 I C -0.845 174.948 176.117 -0.539 0.000 1.025 30 I CA -0.876 60.169 61.300 -0.425 0.000 1.197 30 I CB 1.375 39.234 38.000 -0.235 0.000 1.358 30 I HN 0.350 nan 8.210 nan 0.000 0.467 31 V N 5.414 124.912 119.914 -0.694 0.000 2.962 31 V HA 0.602 4.746 4.120 0.040 0.000 0.313 31 V C -0.538 175.306 176.094 -0.417 0.000 1.099 31 V CA 0.002 61.894 62.300 -0.680 0.000 0.971 31 V CB 2.764 33.843 31.823 -1.240 0.000 1.028 31 V HN 0.703 nan 8.190 nan 0.000 0.430 32 T N 5.140 119.512 114.554 -0.302 0.000 2.841 32 T HA 0.711 5.084 4.350 0.040 0.000 0.285 32 T C -0.429 174.155 174.700 -0.195 0.000 0.991 32 T CA 0.062 62.032 62.100 -0.218 0.000 0.966 32 T CB 1.351 70.132 68.868 -0.145 0.000 0.962 32 T HN 1.125 nan 8.240 nan 0.000 0.438 33 A N 2.926 125.606 122.820 -0.233 0.000 2.253 33 A HA 0.744 5.088 4.320 0.040 0.000 0.316 33 A C 0.822 178.404 177.584 -0.004 0.000 1.327 33 A CA -0.591 51.305 52.037 -0.234 0.000 0.917 33 A CB 0.159 18.699 19.000 -0.767 0.000 1.162 33 A HN 0.923 nan 8.150 nan 0.000 0.535 34 G N 0.466 109.343 108.800 0.128 0.000 2.599 34 G HA2 0.459 4.443 3.960 0.040 0.000 0.264 34 G HA3 0.459 4.443 3.960 0.040 0.000 0.264 34 G C 1.082 176.078 174.900 0.161 0.000 1.200 34 G CA 0.119 45.285 45.100 0.109 0.000 0.896 34 G HN 1.216 nan 8.290 nan 0.000 0.536 35 A N 0.052 122.919 122.820 0.078 0.000 1.930 35 A HA -0.044 4.300 4.320 0.040 0.000 0.217 35 A C 1.943 179.533 177.584 0.011 0.000 1.175 35 A CA 1.959 54.027 52.037 0.052 0.000 0.627 35 A CB -0.334 18.681 19.000 0.025 0.000 0.815 35 A HN 0.709 nan 8.150 nan 0.000 0.443 36 D N -0.907 119.498 120.400 0.009 0.000 2.392 36 D HA 0.127 4.790 4.640 0.040 0.000 0.228 36 D C 1.112 177.372 176.300 -0.067 0.000 1.003 36 D CA 1.071 55.058 54.000 -0.022 0.000 0.917 36 D CB -0.749 40.048 40.800 -0.004 0.000 0.890 36 D HN 0.850 nan 8.370 nan 0.000 0.532 37 G N -0.260 108.473 108.800 -0.112 0.000 2.136 37 G HA2 -0.134 3.850 3.960 0.040 0.000 0.242 37 G HA3 -0.134 3.850 3.960 0.040 0.000 0.242 37 G C 0.395 175.295 174.900 -0.000 0.000 0.989 37 G CA 0.206 45.111 45.100 -0.324 0.000 0.682 37 G HN 0.822 nan 8.290 nan 0.000 0.522 38 A N -0.507 122.395 122.820 0.138 0.000 2.316 38 A HA 0.808 5.152 4.320 0.040 0.000 0.284 38 A C -0.181 177.529 177.584 0.210 0.000 1.115 38 A CA -0.236 51.892 52.037 0.151 0.000 0.812 38 A CB 0.958 20.007 19.000 0.081 0.000 1.064 38 A HN 0.863 nan 8.150 nan 0.000 0.489 39 L N 1.987 123.304 121.223 0.155 0.000 2.313 39 L HA 0.650 5.014 4.340 0.040 0.000 0.283 39 L C 0.479 177.365 176.870 0.027 0.000 1.013 39 L CA 0.415 55.295 54.840 0.067 0.000 0.816 39 L CB 1.564 43.686 42.059 0.105 0.000 1.236 39 L HN 0.938 nan 8.230 nan 0.000 0.419 40 T N 0.172 114.700 114.554 -0.043 0.000 2.900 40 T HA 0.991 5.365 4.350 0.040 0.000 0.303 40 T C -0.224 174.419 174.700 -0.095 0.000 1.142 40 T CA -0.195 61.884 62.100 -0.035 0.000 1.007 40 T CB 2.268 71.125 68.868 -0.020 0.000 1.156 40 T HN 0.975 nan 8.240 nan 0.000 0.490 41 G N 0.168 108.931 108.800 -0.062 0.000 2.368 41 G HA2 0.464 4.448 3.960 0.040 0.000 0.269 41 G HA3 0.464 4.448 3.960 0.040 0.000 0.269 41 G C -0.938 173.955 174.900 -0.013 0.000 1.291 41 G CA -0.003 45.045 45.100 -0.087 0.000 0.903 41 G HN 1.287 nan 8.290 nan 0.000 0.483 42 T N -1.532 113.020 114.554 -0.003 0.000 2.907 42 T HA 0.699 5.073 4.350 0.040 0.000 0.292 42 T C -1.910 172.893 174.700 0.171 0.000 1.043 42 T CA -0.453 61.695 62.100 0.080 0.000 1.003 42 T CB 1.729 70.624 68.868 0.044 0.000 1.084 42 T HN 1.063 nan 8.240 nan 0.000 0.483 43 Y N 1.767 122.144 120.300 0.129 0.000 2.462 43 Y HA 0.618 5.193 4.550 0.041 0.000 0.346 43 Y C -0.534 175.551 175.900 0.309 0.000 0.976 43 Y CA -0.845 57.367 58.100 0.187 0.000 1.044 43 Y CB 1.891 40.423 38.460 0.120 0.000 1.230 43 Y HN 0.778 nan 8.280 nan 0.000 0.455 44 E N 3.862 124.167 120.200 0.175 0.000 2.255 44 E HA 0.325 4.699 4.350 0.040 0.000 0.256 44 E C -1.498 175.275 176.600 0.289 0.000 0.887 44 E CA -0.479 56.111 56.400 0.317 0.000 0.782 44 E CB 1.243 31.036 29.700 0.155 0.000 1.214 44 E HN 0.550 nan 8.360 nan 0.000 0.417 45 S N 2.842 118.855 115.700 0.522 0.000 2.565 45 S HA 0.417 4.911 4.470 0.040 0.000 0.274 45 S C 0.839 175.557 174.600 0.197 0.000 1.309 45 S CA 0.264 58.710 58.200 0.411 0.000 1.043 45 S CB 1.329 64.683 63.200 0.257 0.000 0.939 45 S HN 0.629 nan 8.310 nan 0.000 0.504 46 A N 3.753 126.660 122.820 0.144 0.000 2.208 46 A HA 0.408 4.752 4.320 0.040 0.000 0.209 46 A C 0.712 178.320 177.584 0.040 0.000 1.161 46 A CA 0.657 52.744 52.037 0.083 0.000 0.782 46 A CB -0.530 18.515 19.000 0.075 0.000 0.816 46 A HN 1.313 nan 8.150 nan 0.000 0.477 47 V N -5.763 114.157 119.914 0.010 0.000 3.160 47 V HA 0.914 5.058 4.120 0.040 0.000 0.310 47 V C 0.174 176.187 176.094 -0.134 0.000 1.181 47 V CA -0.363 61.908 62.300 -0.048 0.000 1.047 47 V CB 0.859 32.653 31.823 -0.049 0.000 1.068 47 V HN 1.880 nan 8.190 nan 0.000 0.441 48 G N 1.662 110.372 108.800 -0.149 0.000 2.685 48 G HA2 -0.152 3.832 3.960 0.040 0.000 0.387 48 G HA3 -0.152 3.832 3.960 0.040 0.000 0.387 48 G C -0.419 174.359 174.900 -0.203 0.000 1.324 48 G CA 0.066 45.023 45.100 -0.238 0.000 0.878 48 G HN 1.837 nan 8.290 nan 0.000 0.527 49 N N 1.158 119.711 118.700 -0.245 0.000 3.178 49 N HA 0.573 5.337 4.740 0.040 0.000 0.300 49 N C 0.126 175.577 175.510 -0.099 0.000 1.242 49 N CA 1.067 54.031 53.050 -0.143 0.000 1.192 49 N CB -0.587 37.823 38.487 -0.129 0.000 1.463 49 N HN 1.586 nan 8.380 nan 0.000 0.539 50 A N 1.538 124.348 122.820 -0.016 0.000 2.589 50 A HA 0.612 4.956 4.320 0.040 0.000 0.296 50 A C -1.311 176.421 177.584 0.247 0.000 1.062 50 A CA -0.875 51.279 52.037 0.194 0.000 0.686 50 A CB 1.132 20.154 19.000 0.038 0.000 1.282 50 A HN 0.514 nan 8.150 nan 0.000 0.404 51 E N 1.184 121.612 120.200 0.379 0.000 2.343 51 E HA 0.696 5.070 4.350 0.040 0.000 0.278 51 E C -0.048 176.585 176.600 0.055 0.000 0.910 51 E CA -0.143 56.346 56.400 0.148 0.000 0.757 51 E CB 1.670 31.373 29.700 0.004 0.000 1.218 51 E HN 1.659 nan 8.360 nan 0.000 0.435 52 S N 0.702 116.390 115.700 -0.021 0.000 3.387 52 S HA -0.222 4.271 4.470 0.040 0.000 0.633 52 S C -0.346 174.269 174.600 0.026 0.000 2.641 52 S CA 0.737 58.883 58.200 -0.089 0.000 2.931 52 S CB -0.319 62.688 63.200 -0.323 0.000 0.327 52 S HN 0.700 nan 8.310 nan 0.000 1.716 53 R N 0.029 120.499 120.500 -0.050 0.000 2.457 53 R HA 0.571 4.935 4.340 0.040 0.000 0.284 53 R C -1.118 175.084 176.300 -0.164 0.000 1.024 53 R CA -0.135 55.984 56.100 0.032 0.000 1.025 53 R CB 0.658 30.980 30.300 0.036 0.000 1.063 53 R HN 0.506 nan 8.270 nan 0.000 0.493 54 Y N -0.074 120.307 120.300 0.136 0.000 2.462 54 Y HA 0.232 4.805 4.550 0.038 0.000 0.346 54 Y C 0.209 176.124 175.900 0.026 0.000 0.976 54 Y CA -1.190 56.947 58.100 0.061 0.000 1.044 54 Y CB 1.613 40.047 38.460 -0.044 0.000 1.230 54 Y HN 0.193 nan 8.280 nan 0.000 0.455 55 V N 4.514 124.511 119.914 0.137 0.000 2.788 55 V HA 0.016 4.160 4.120 0.040 0.000 0.307 55 V C -0.037 176.106 176.094 0.082 0.000 1.069 55 V CA 0.169 62.520 62.300 0.084 0.000 1.173 55 V CB -0.152 31.704 31.823 0.055 0.000 0.925 55 V HN 0.583 nan 8.190 nan 0.000 0.492 56 L N 2.636 123.914 121.223 0.091 0.000 2.354 56 L HA 1.028 5.392 4.340 0.040 0.000 0.264 56 L C -0.458 176.481 176.870 0.115 0.000 1.008 56 L CA -0.241 54.677 54.840 0.129 0.000 0.819 56 L CB 2.352 44.533 42.059 0.204 0.000 1.339 56 L HN 0.564 nan 8.230 nan 0.000 0.420 57 T N -0.015 114.635 114.554 0.159 0.000 2.894 57 T HA 0.914 5.288 4.350 0.040 0.000 0.309 57 T C -0.555 174.278 174.700 0.222 0.000 1.208 57 T CA 0.124 62.309 62.100 0.141 0.000 1.016 57 T CB 1.574 70.496 68.868 0.091 0.000 1.192 57 T HN 1.374 nan 8.240 nan 0.000 0.491 58 G N 2.248 111.171 108.800 0.206 0.000 2.561 58 G HA2 0.668 4.652 3.960 0.040 0.000 0.310 58 G HA3 0.668 4.652 3.960 0.040 0.000 0.310 58 G C -2.027 172.997 174.900 0.207 0.000 1.292 58 G CA -0.770 44.486 45.100 0.259 0.000 0.811 58 G HN 0.720 nan 8.290 nan 0.000 0.482 59 R N -1.034 119.602 120.500 0.227 0.000 2.771 59 R HA 0.631 4.995 4.340 0.040 0.000 0.274 59 R C -1.600 174.867 176.300 0.277 0.000 0.987 59 R CA -0.675 55.543 56.100 0.197 0.000 0.908 59 R CB 1.849 32.210 30.300 0.101 0.000 1.213 59 R HN 0.899 nan 8.270 nan 0.000 0.468 60 Y N -2.113 118.227 120.300 0.066 0.000 2.625 60 Y HA 0.433 5.005 4.550 0.038 0.000 0.338 60 Y C -0.987 174.936 175.900 0.039 0.000 1.123 60 Y CA -1.576 56.559 58.100 0.059 0.000 1.046 60 Y CB 1.180 39.661 38.460 0.035 0.000 1.299 60 Y HN 0.428 nan 8.280 nan 0.000 0.464 61 D N 1.338 121.727 120.400 -0.018 0.000 2.352 61 D HA 0.177 4.841 4.640 0.040 0.000 0.245 61 D C 0.610 176.792 176.300 -0.196 0.000 1.224 61 D CA 0.384 54.315 54.000 -0.116 0.000 0.879 61 D CB 1.041 41.861 40.800 0.033 0.000 1.057 61 D HN 0.672 nan 8.370 nan 0.000 0.491 62 S N 2.451 117.895 115.700 -0.425 0.000 2.481 62 S HA 0.025 4.519 4.470 0.040 0.000 0.231 62 S C 1.148 175.718 174.600 -0.050 0.000 0.996 62 S CA 0.195 58.228 58.200 -0.277 0.000 0.942 62 S CB 0.260 63.279 63.200 -0.301 0.000 0.768 62 S HN 0.484 nan 8.310 nan 0.000 0.520 63 A N 2.675 125.472 122.820 -0.038 0.000 3.248 63 A HA 0.531 4.875 4.320 0.040 0.000 0.315 63 A C -2.405 175.196 177.584 0.029 0.000 0.974 63 A CA -1.549 50.491 52.037 0.005 0.000 0.939 63 A CB 0.017 19.012 19.000 -0.009 0.000 1.061 63 A HN 0.289 nan 8.150 nan 0.000 0.481 64 P HA 0.263 nan 4.420 nan 0.000 0.269 64 P C 0.507 177.845 177.300 0.062 0.000 1.217 64 P CA 0.147 63.294 63.100 0.077 0.000 0.783 64 P CB 0.666 32.439 31.700 0.122 0.000 0.898 65 A N 1.635 124.490 122.820 0.058 0.000 2.475 65 A HA 0.290 4.634 4.320 0.040 0.000 0.239 65 A C 0.984 178.600 177.584 0.054 0.000 1.087 65 A CA 0.571 52.637 52.037 0.048 0.000 0.779 65 A CB -0.645 18.381 19.000 0.043 0.000 1.036 65 A HN 0.644 nan 8.150 nan 0.000 0.506 66 T N -1.948 112.632 114.554 0.044 0.000 3.355 66 T HA 0.304 4.678 4.350 0.040 0.000 0.276 66 T C -0.324 174.399 174.700 0.038 0.000 1.003 66 T CA 0.260 62.387 62.100 0.045 0.000 0.943 66 T CB -0.213 68.679 68.868 0.040 0.000 1.158 66 T HN 0.653 nan 8.240 nan 0.000 0.513 67 D N 0.405 120.827 120.400 0.037 0.000 2.363 67 D HA 0.303 4.967 4.640 0.040 0.000 0.214 67 D C 1.643 177.961 176.300 0.030 0.000 1.093 67 D CA 0.120 54.138 54.000 0.030 0.000 0.837 67 D CB -0.340 40.476 40.800 0.027 0.000 0.948 67 D HN 0.517 nan 8.370 nan 0.000 0.507 68 G N -0.327 108.495 108.800 0.036 0.000 2.175 68 G HA2 -0.265 3.719 3.960 0.040 0.000 0.244 68 G HA3 -0.265 3.719 3.960 0.040 0.000 0.244 68 G C 0.336 175.256 174.900 0.034 0.000 0.982 68 G CA 0.091 45.211 45.100 0.033 0.000 0.641 68 G HN 0.377 nan 8.290 nan 0.000 0.527 69 S N 0.767 116.491 115.700 0.041 0.000 2.562 69 S HA 0.536 5.030 4.470 0.040 0.000 0.281 69 S C 1.277 175.912 174.600 0.059 0.000 1.333 69 S CA 0.247 58.474 58.200 0.045 0.000 1.052 69 S CB 1.113 64.340 63.200 0.045 0.000 0.884 69 S HN 1.220 nan 8.310 nan 0.000 0.506 70 G N 1.547 110.382 108.800 0.058 0.000 2.683 70 G HA2 0.343 4.327 3.960 0.040 0.000 0.260 70 G HA3 0.343 4.327 3.960 0.040 0.000 0.260 70 G C -0.541 174.438 174.900 0.131 0.000 1.238 70 G CA -0.396 44.751 45.100 0.078 0.000 0.934 70 G HN 0.594 nan 8.290 nan 0.000 0.534 71 T N 0.666 115.342 114.554 0.204 0.000 2.756 71 T HA 0.562 4.936 4.350 0.040 0.000 0.290 71 T C 0.507 175.336 174.700 0.215 0.000 0.985 71 T CA 0.001 62.243 62.100 0.238 0.000 0.955 71 T CB 1.218 70.291 68.868 0.341 0.000 0.930 71 T HN 0.811 nan 8.240 nan 0.000 0.451 72 A N 4.274 127.195 122.820 0.168 0.000 2.425 72 A HA 0.786 5.130 4.320 0.040 0.000 0.249 72 A C 0.043 177.743 177.584 0.193 0.000 1.084 72 A CA -0.420 51.708 52.037 0.152 0.000 0.781 72 A CB -0.121 18.942 19.000 0.105 0.000 1.019 72 A HN 1.004 nan 8.150 nan 0.000 0.490 73 L N -0.434 120.911 121.223 0.203 0.000 2.933 73 L HA 0.992 5.356 4.340 0.040 0.000 0.271 73 L C -0.336 176.685 176.870 0.252 0.000 1.071 73 L CA -0.435 54.559 54.840 0.257 0.000 0.938 73 L CB 1.477 43.723 42.059 0.313 0.000 1.534 73 L HN 1.340 nan 8.230 nan 0.000 0.396 74 G N -0.930 108.063 108.800 0.322 0.000 2.547 74 G HA2 0.583 4.567 3.960 0.040 0.000 0.291 74 G HA3 0.583 4.567 3.960 0.040 0.000 0.291 74 G C -2.480 172.680 174.900 0.433 0.000 1.471 74 G CA -0.094 45.165 45.100 0.265 0.000 0.798 74 G HN 1.426 nan 8.290 nan 0.000 0.504 75 W N -0.824 120.542 121.300 0.109 0.000 2.961 75 W HA 0.830 5.498 4.660 0.013 0.000 0.368 75 W C -0.958 175.645 176.519 0.140 0.000 1.213 75 W CA -1.163 56.237 57.345 0.091 0.000 1.173 75 W CB 1.063 30.549 29.460 0.042 0.000 1.487 75 W HN 0.648 nan 8.180 nan 0.000 0.585 76 T N 1.422 116.136 114.554 0.266 0.000 2.912 76 T HA 0.618 4.992 4.350 0.040 0.000 0.299 76 T C -1.574 173.192 174.700 0.110 0.000 1.052 76 T CA -0.674 61.491 62.100 0.108 0.000 0.996 76 T CB 1.897 70.787 68.868 0.036 0.000 1.070 76 T HN 0.470 nan 8.240 nan 0.000 0.465 77 V N 1.832 121.702 119.914 -0.073 0.000 2.525 77 V HA 0.751 4.895 4.120 0.040 0.000 0.299 77 V C -0.110 175.620 176.094 -0.607 0.000 1.034 77 V CA -0.994 61.075 62.300 -0.385 0.000 0.863 77 V CB 1.607 32.970 31.823 -0.767 0.000 0.999 77 V HN 1.140 nan 8.190 nan 0.000 0.423 78 A N 3.814 126.392 122.820 -0.402 0.000 2.289 78 A HA 0.583 4.927 4.320 0.040 0.000 0.298 78 A C -0.534 176.845 177.584 -0.341 0.000 1.208 78 A CA -0.392 51.478 52.037 -0.280 0.000 0.845 78 A CB 0.227 19.187 19.000 -0.067 0.000 1.125 78 A HN 0.939 nan 8.150 nan 0.000 0.517 79 W N 2.577 123.819 121.300 -0.097 0.000 2.136 79 W HA 0.288 4.977 4.660 0.049 0.000 0.436 79 W C 0.810 177.368 176.519 0.065 0.000 0.624 79 W CA -0.036 57.152 57.345 -0.262 0.000 2.276 79 W CB 0.199 29.445 29.460 -0.357 0.000 1.277 79 W HN 0.579 nan 8.180 nan 0.000 0.595 80 K N 2.898 123.502 120.400 0.339 0.000 2.358 80 K HA 0.223 4.567 4.320 0.040 0.000 0.260 80 K C -0.258 176.541 176.600 0.332 0.000 0.956 80 K CA -0.390 56.083 56.287 0.310 0.000 0.834 80 K CB 0.651 33.237 32.500 0.144 0.000 1.102 80 K HN 0.171 nan 8.250 nan 0.000 0.431 81 N N 1.820 120.653 118.700 0.222 0.000 3.343 81 N HA 0.109 4.873 4.740 0.040 0.000 0.330 81 N C -0.106 175.386 175.510 -0.030 0.000 1.560 81 N CA -0.675 52.375 53.050 0.000 0.000 0.752 81 N CB 0.079 38.377 38.487 -0.315 0.000 1.863 81 N HN 0.547 nan 8.380 nan 0.000 0.636 82 N N -1.882 116.726 118.700 -0.153 0.000 2.457 82 N HA 0.040 4.804 4.740 0.040 0.000 0.180 82 N C 0.231 175.521 175.510 -0.368 0.000 1.050 82 N CA 0.614 53.482 53.050 -0.302 0.000 0.906 82 N CB -0.040 38.167 38.487 -0.465 0.000 0.968 82 N HN 0.383 nan 8.380 nan 0.000 0.445 83 Y N 0.161 120.439 120.300 -0.036 0.000 2.479 83 Y HA 0.216 4.789 4.550 0.038 0.000 0.283 83 Y C 1.016 176.930 175.900 0.022 0.000 1.109 83 Y CA 0.012 58.107 58.100 -0.008 0.000 1.239 83 Y CB 0.405 38.855 38.460 -0.017 0.000 1.108 83 Y HN -0.037 nan 8.280 nan 0.000 0.548 84 R N -0.534 120.086 120.500 0.200 0.000 2.752 84 R HA 0.344 4.708 4.340 0.040 0.000 0.277 84 R C -2.120 174.269 176.300 0.148 0.000 1.024 84 R CA -0.910 55.279 56.100 0.149 0.000 0.866 84 R CB 1.007 31.404 30.300 0.161 0.000 1.278 84 R HN -0.064 nan 8.270 nan 0.000 0.473 85 N N -0.468 118.255 118.700 0.037 0.000 2.533 85 N HA 0.398 5.162 4.740 0.040 0.000 0.289 85 N C -0.848 174.496 175.510 -0.276 0.000 1.103 85 N CA 0.035 53.025 53.050 -0.100 0.000 0.877 85 N CB 2.265 40.621 38.487 -0.218 0.000 1.419 85 N HN 0.709 nan 8.380 nan 0.000 0.517 86 A N 2.177 124.928 122.820 -0.114 0.000 2.275 86 A HA 0.143 4.487 4.320 0.040 0.000 0.212 86 A C 0.058 177.623 177.584 -0.031 0.000 1.201 86 A CA 0.115 52.106 52.037 -0.077 0.000 0.843 86 A CB -0.505 18.480 19.000 -0.025 0.000 0.873 86 A HN 0.801 nan 8.150 nan 0.000 0.492 87 H N 0.584 119.711 119.070 0.096 0.000 2.604 87 H HA -0.153 4.426 4.556 0.039 0.000 0.321 87 H C 0.139 175.506 175.328 0.065 0.000 1.132 87 H CA 0.989 57.079 56.048 0.071 0.000 1.129 87 H CB -2.059 27.727 29.762 0.040 0.000 1.526 87 H HN 0.803 nan 8.280 nan 0.000 0.415 88 S N -1.588 114.223 115.700 0.185 0.000 2.596 88 S HA 0.909 5.403 4.470 0.040 0.000 0.270 88 S C -0.742 174.030 174.600 0.286 0.000 1.155 88 S CA -0.428 57.881 58.200 0.182 0.000 0.827 88 S CB 3.231 66.497 63.200 0.109 0.000 1.130 88 S HN 0.899 nan 8.310 nan 0.000 0.467 89 A N 0.930 123.877 122.820 0.212 0.000 2.486 89 A HA 0.823 5.167 4.320 0.040 0.000 0.300 89 A C -0.531 177.101 177.584 0.080 0.000 1.048 89 A CA -0.720 51.380 52.037 0.105 0.000 0.696 89 A CB 1.674 20.667 19.000 -0.013 0.000 1.278 89 A HN 0.839 nan 8.150 nan 0.000 0.405 90 T N 2.015 116.584 114.554 0.024 0.000 2.855 90 T HA 0.699 5.073 4.350 0.040 0.000 0.281 90 T C 0.074 174.553 174.700 -0.368 0.000 1.007 90 T CA -0.066 61.881 62.100 -0.255 0.000 1.009 90 T CB 1.349 69.859 68.868 -0.598 0.000 0.983 90 T HN 1.004 nan 8.240 nan 0.000 0.455 91 T N 0.196 114.516 114.554 -0.391 0.000 2.807 91 T HA 0.581 4.955 4.350 0.040 0.000 0.279 91 T C -0.929 173.492 174.700 -0.465 0.000 0.993 91 T CA -0.889 61.020 62.100 -0.319 0.000 0.970 91 T CB 1.048 69.820 68.868 -0.160 0.000 0.950 91 T HN 0.547 nan 8.240 nan 0.000 0.441 92 W N 1.983 122.878 121.300 -0.675 0.000 2.429 92 W HA 0.565 5.239 4.660 0.024 0.000 0.314 92 W C 0.143 176.335 176.519 -0.544 0.000 1.062 92 W CA -0.843 56.072 57.345 -0.717 0.000 1.211 92 W CB 2.085 30.626 29.460 -1.531 0.000 1.305 92 W HN 0.722 nan 8.180 nan 0.000 0.476 93 S N 2.192 117.853 115.700 -0.065 0.000 2.519 93 S HA 0.872 5.366 4.470 0.040 0.000 0.309 93 S C -0.129 174.510 174.600 0.065 0.000 1.100 93 S CA -0.035 58.162 58.200 -0.005 0.000 1.059 93 S CB 1.352 64.547 63.200 -0.008 0.000 1.008 93 S HN 0.742 nan 8.310 nan 0.000 0.478 94 G N 2.779 111.645 108.800 0.109 0.000 2.510 94 G HA2 0.568 4.552 3.960 0.040 0.000 0.277 94 G HA3 0.568 4.552 3.960 0.040 0.000 0.277 94 G C -2.060 172.931 174.900 0.151 0.000 1.223 94 G CA -0.637 44.547 45.100 0.140 0.000 0.887 94 G HN 0.905 nan 8.290 nan 0.000 0.485 95 Q N -1.327 118.567 119.800 0.157 0.000 2.377 95 Q HA 0.592 4.956 4.340 0.040 0.000 0.279 95 Q C -1.936 174.164 176.000 0.167 0.000 1.049 95 Q CA -1.054 54.844 55.803 0.159 0.000 0.825 95 Q CB 2.549 31.358 28.738 0.119 0.000 1.401 95 Q HN 0.744 nan 8.270 nan 0.000 0.404 96 Y N 1.801 122.133 120.300 0.053 0.000 2.336 96 Y HA 0.503 5.077 4.550 0.040 0.000 0.335 96 Y C -1.268 174.669 175.900 0.060 0.000 1.046 96 Y CA -0.481 57.630 58.100 0.018 0.000 1.198 96 Y CB 1.213 39.669 38.460 -0.006 0.000 1.182 96 Y HN 0.493 nan 8.280 nan 0.000 0.502 97 V N 7.868 127.486 119.914 -0.492 0.000 2.334 97 V HA 0.495 4.639 4.120 0.040 0.000 0.281 97 V C 0.719 176.423 176.094 -0.650 0.000 1.016 97 V CA -0.311 61.744 62.300 -0.409 0.000 0.832 97 V CB 0.541 32.271 31.823 -0.156 0.000 0.999 97 V HN 1.062 nan 8.190 nan 0.000 0.439 98 G N 2.775 111.247 108.800 -0.546 0.000 2.508 98 G HA2 0.645 4.629 3.960 0.040 0.000 0.278 98 G HA3 0.645 4.629 3.960 0.040 0.000 0.278 98 G C 0.562 175.413 174.900 -0.082 0.000 1.389 98 G CA 0.282 45.205 45.100 -0.294 0.000 1.050 98 G HN 1.498 nan 8.290 nan 0.000 0.522 99 G N -1.112 107.695 108.800 0.012 0.000 2.601 99 G HA2 0.252 4.236 3.960 0.040 0.000 0.252 99 G HA3 0.252 4.236 3.960 0.040 0.000 0.252 99 G C 1.030 175.944 174.900 0.023 0.000 1.294 99 G CA 1.105 46.219 45.100 0.024 0.000 0.912 99 G HN 2.335 nan 8.290 nan 0.000 0.574 100 A N -0.147 122.687 122.820 0.023 0.000 2.910 100 A HA 0.114 4.458 4.320 0.040 0.000 1.026 100 A C 1.205 178.812 177.584 0.039 0.000 2.024 100 A CA 2.369 54.422 52.037 0.028 0.000 3.380 100 A CB -0.907 18.107 19.000 0.024 0.000 1.699 100 A HN 2.144 nan 8.150 nan 0.000 1.020 101 E N 0.141 120.370 120.200 0.047 0.000 2.188 101 E HA 0.341 4.715 4.350 0.040 0.000 0.243 101 E C 0.462 177.118 176.600 0.093 0.000 1.269 101 E CA 0.027 56.470 56.400 0.072 0.000 0.979 101 E CB -0.985 28.762 29.700 0.078 0.000 1.076 101 E HN 1.039 nan 8.360 nan 0.000 0.452 102 A N 4.814 127.695 122.820 0.103 0.000 2.587 102 A HA 0.094 4.438 4.320 0.040 0.000 0.235 102 A C 0.486 178.235 177.584 0.275 0.000 1.044 102 A CA 0.455 52.564 52.037 0.119 0.000 0.754 102 A CB 0.071 19.200 19.000 0.216 0.000 0.968 102 A HN 0.859 nan 8.150 nan 0.000 0.509 103 R N 0.779 121.368 120.500 0.148 0.000 2.716 103 R HA 0.736 5.100 4.340 0.040 0.000 0.271 103 R C -1.764 174.564 176.300 0.046 0.000 1.028 103 R CA -0.962 55.303 56.100 0.275 0.000 0.883 103 R CB 1.074 31.511 30.300 0.229 0.000 1.250 103 R HN 0.424 nan 8.270 nan 0.000 0.465 104 I N 1.994 122.589 120.570 0.041 0.000 2.389 104 I HA 0.336 4.530 4.170 0.040 0.000 0.288 104 I C -0.878 175.395 176.117 0.261 0.000 0.999 104 I CA -1.142 60.181 61.300 0.039 0.000 1.129 104 I CB 1.916 39.782 38.000 -0.224 0.000 1.288 104 I HN 0.491 nan 8.210 nan 0.000 0.444 105 N N 5.107 123.931 118.700 0.208 0.000 2.424 105 N HA 0.462 5.226 4.740 0.040 0.000 0.271 105 N C -0.420 175.237 175.510 0.246 0.000 0.985 105 N CA -0.288 52.898 53.050 0.226 0.000 0.921 105 N CB 2.177 40.748 38.487 0.141 0.000 1.149 105 N HN 0.649 nan 8.380 nan 0.000 0.492 106 T N -1.111 113.634 114.554 0.318 0.000 2.901 106 T HA 0.483 4.857 4.350 0.040 0.000 0.293 106 T C -0.730 174.123 174.700 0.255 0.000 1.084 106 T CA -0.888 61.401 62.100 0.315 0.000 1.008 106 T CB 2.231 71.401 68.868 0.502 0.000 1.170 106 T HN 0.240 nan 8.240 nan 0.000 0.509 107 Q N 1.026 120.911 119.800 0.141 0.000 2.377 107 Q HA 0.533 4.897 4.340 0.040 0.000 0.271 107 Q C -1.098 174.864 176.000 -0.064 0.000 1.077 107 Q CA -0.898 54.888 55.803 -0.028 0.000 0.820 107 Q CB 2.698 31.392 28.738 -0.074 0.000 1.347 107 Q HN 0.882 nan 8.270 nan 0.000 0.444 108 W N 1.392 122.571 121.300 -0.203 0.000 3.083 108 W HA 0.693 5.373 4.660 0.032 0.000 0.333 108 W C -2.059 174.242 176.519 -0.363 0.000 1.217 108 W CA -1.001 56.071 57.345 -0.455 0.000 1.170 108 W CB 0.827 29.694 29.460 -0.989 0.000 1.437 108 W HN 0.407 nan 8.180 nan 0.000 0.557 109 L N 3.569 124.808 121.223 0.028 0.000 2.376 109 L HA 0.385 4.749 4.340 0.040 0.000 0.275 109 L C -0.887 176.003 176.870 0.033 0.000 0.987 109 L CA -0.968 53.892 54.840 0.033 0.000 0.828 109 L CB 1.846 43.871 42.059 -0.056 0.000 1.249 109 L HN 0.268 nan 8.230 nan 0.000 0.409 110 L N 3.522 124.819 121.223 0.123 0.000 2.301 110 L HA 0.492 4.856 4.340 0.040 0.000 0.278 110 L C -0.264 176.604 176.870 -0.003 0.000 1.022 110 L CA 0.252 55.093 54.840 0.002 0.000 0.854 110 L CB 1.279 43.297 42.059 -0.068 0.000 1.226 110 L HN 0.452 nan 8.230 nan 0.000 0.429 111 T N 2.904 117.451 114.554 -0.011 0.000 2.799 111 T HA 0.514 4.888 4.350 0.040 0.000 0.286 111 T C 0.079 174.777 174.700 -0.003 0.000 0.973 111 T CA -0.328 61.763 62.100 -0.015 0.000 1.035 111 T CB 0.936 69.796 68.868 -0.014 0.000 0.932 111 T HN 0.630 nan 8.240 nan 0.000 0.469 112 S N 1.726 117.413 115.700 -0.023 0.000 2.525 112 S HA 0.604 5.098 4.470 0.040 0.000 0.290 112 S C 0.846 175.443 174.600 -0.006 0.000 1.152 112 S CA -0.934 57.262 58.200 -0.006 0.000 1.072 112 S CB 1.352 64.531 63.200 -0.035 0.000 1.027 112 S HN 0.914 nan 8.310 nan 0.000 0.500 113 G N 2.079 110.894 108.800 0.026 0.000 2.380 113 G HA2 0.437 4.421 3.960 0.040 0.000 0.242 113 G HA3 0.437 4.421 3.960 0.040 0.000 0.242 113 G C 0.063 174.948 174.900 -0.025 0.000 1.298 113 G CA -0.110 44.992 45.100 0.003 0.000 0.878 113 G HN 0.749 nan 8.290 nan 0.000 0.542 114 T N -1.393 113.138 114.554 -0.038 0.000 2.843 114 T HA 0.679 5.053 4.350 0.040 0.000 0.302 114 T C 0.434 175.113 174.700 -0.035 0.000 1.232 114 T CA -0.175 61.895 62.100 -0.049 0.000 1.009 114 T CB 1.227 70.047 68.868 -0.080 0.000 1.254 114 T HN 0.901 nan 8.240 nan 0.000 0.504 115 T N -0.410 114.127 114.554 -0.028 0.000 2.734 115 T HA 0.210 4.584 4.350 0.040 0.000 0.314 115 T C 1.163 175.865 174.700 0.003 0.000 1.057 115 T CA -0.314 61.780 62.100 -0.009 0.000 1.047 115 T CB 0.186 69.056 68.868 0.003 0.000 0.991 115 T HN 0.673 nan 8.240 nan 0.000 0.540 116 E N 0.806 121.016 120.200 0.017 0.000 2.051 116 E HA -0.165 4.208 4.350 0.040 0.000 0.192 116 E C 2.580 179.221 176.600 0.068 0.000 0.991 116 E CA 1.448 57.868 56.400 0.034 0.000 0.799 116 E CB -0.737 28.982 29.700 0.031 0.000 0.748 116 E HN 0.832 nan 8.360 nan 0.000 0.449 117 A N 1.792 124.657 122.820 0.075 0.000 1.948 117 A HA -0.189 4.155 4.320 0.040 0.000 0.220 117 A C 1.688 179.399 177.584 0.212 0.000 1.177 117 A CA 1.519 53.633 52.037 0.128 0.000 0.636 117 A CB -0.300 18.761 19.000 0.101 0.000 0.815 117 A HN 0.134 nan 8.150 nan 0.000 0.449 118 N N -0.568 118.187 118.700 0.091 0.000 2.270 118 N HA 0.265 5.029 4.740 0.040 0.000 0.198 118 N C 1.297 176.680 175.510 -0.211 0.000 1.117 118 N CA 0.744 53.767 53.050 -0.046 0.000 0.845 118 N CB 0.082 38.510 38.487 -0.097 0.000 0.980 118 N HN 0.446 nan 8.380 nan 0.000 0.486 119 A N 1.010 123.808 122.820 -0.037 0.000 2.070 119 A HA -0.114 4.230 4.320 0.040 0.000 0.220 119 A C 1.854 179.400 177.584 -0.062 0.000 1.159 119 A CA 0.655 52.660 52.037 -0.052 0.000 0.656 119 A CB -0.852 18.161 19.000 0.022 0.000 0.800 119 A HN 0.618 nan 8.150 nan 0.000 0.453 120 W N 1.110 122.405 121.300 -0.007 0.000 2.421 120 W HA -0.091 4.594 4.660 0.041 0.000 0.270 120 W C 0.745 177.258 176.519 -0.010 0.000 1.233 120 W CA 1.168 58.508 57.345 -0.010 0.000 1.226 120 W CB -0.504 28.951 29.460 -0.010 0.000 1.121 120 W HN 0.511 nan 8.180 nan 0.000 0.579 121 K N 1.245 121.050 120.400 -0.993 0.000 2.514 121 K HA 0.236 4.580 4.320 0.040 0.000 0.207 121 K C 1.337 177.663 176.600 -0.456 0.000 1.035 121 K CA 0.594 56.345 56.287 -0.894 0.000 1.113 121 K CB -0.025 31.539 32.500 -1.560 0.000 0.846 121 K HN -0.034 nan 8.250 nan 0.000 0.491 122 S N -0.250 115.275 115.700 -0.292 0.000 2.496 122 S HA -0.002 4.492 4.470 0.040 0.000 0.224 122 S C 0.439 174.972 174.600 -0.112 0.000 0.996 122 S CA 0.055 58.149 58.200 -0.177 0.000 0.927 122 S CB -0.105 63.025 63.200 -0.115 0.000 0.774 122 S HN 0.190 nan 8.310 nan 0.000 0.524 123 T N 2.467 116.963 114.554 -0.096 0.000 2.840 123 T HA 0.584 4.958 4.350 0.040 0.000 0.287 123 T C -0.634 174.042 174.700 -0.040 0.000 0.991 123 T CA -0.610 61.459 62.100 -0.052 0.000 0.964 123 T CB 1.459 70.303 68.868 -0.039 0.000 0.954 123 T HN 0.186 nan 8.240 nan 0.000 0.438 124 L N 2.753 123.978 121.223 0.004 0.000 2.399 124 L HA 0.833 5.197 4.340 0.040 0.000 0.265 124 L C -0.114 176.743 176.870 -0.021 0.000 1.089 124 L CA -0.972 53.889 54.840 0.035 0.000 0.802 124 L CB 1.436 43.592 42.059 0.162 0.000 1.180 124 L HN 0.331 nan 8.230 nan 0.000 0.454 125 V N 0.823 120.587 119.914 -0.250 0.000 2.841 125 V HA 0.973 5.117 4.120 0.040 0.000 0.310 125 V C -0.294 175.147 176.094 -1.088 0.000 1.090 125 V CA 0.188 62.130 62.300 -0.596 0.000 0.930 125 V CB 1.842 33.456 31.823 -0.349 0.000 1.014 125 V HN 0.868 nan 8.190 nan 0.000 0.425 126 G N 3.828 111.491 108.800 -1.895 0.000 2.731 126 G HA2 0.671 4.655 3.960 0.040 0.000 0.309 126 G HA3 0.671 4.655 3.960 0.040 0.000 0.309 126 G C -1.595 172.635 174.900 -1.116 0.000 1.273 126 G CA -0.201 43.989 45.100 -1.517 0.000 0.798 126 G HN 1.514 nan 8.290 nan 0.000 0.509 127 H N -1.130 117.618 119.070 -0.536 0.000 2.877 127 H HA 0.730 5.309 4.556 0.038 0.000 0.347 127 H C -1.952 173.491 175.328 0.191 0.000 1.042 127 H CA -0.959 54.999 56.048 -0.149 0.000 1.276 127 H CB 2.360 32.061 29.762 -0.102 0.000 1.681 127 H HN 0.224 nan 8.280 nan 0.000 0.521 128 D N 2.774 123.429 120.400 0.425 0.000 2.375 128 D HA 0.297 4.960 4.640 0.040 0.000 0.247 128 D C -0.444 175.959 176.300 0.172 0.000 1.061 128 D CA -0.478 53.693 54.000 0.285 0.000 0.834 128 D CB 2.223 43.249 40.800 0.376 0.000 1.247 128 D HN 0.605 nan 8.370 nan 0.000 0.489 129 T N 2.271 116.841 114.554 0.028 0.000 2.771 129 T HA 0.446 4.819 4.350 0.040 0.000 0.281 129 T C -0.264 174.425 174.700 -0.019 0.000 0.982 129 T CA -0.443 61.720 62.100 0.104 0.000 0.978 129 T CB 0.260 69.213 68.868 0.142 0.000 0.930 129 T HN 0.054 nan 8.240 nan 0.000 0.447 130 F N 1.521 121.610 119.950 0.233 0.000 2.436 130 F HA 0.629 5.184 4.527 0.047 0.000 0.340 130 F C 0.945 177.002 175.800 0.429 0.000 1.113 130 F CA -0.675 57.511 58.000 0.310 0.000 1.022 130 F CB 1.976 41.119 39.000 0.239 0.000 1.128 130 F HN 0.396 nan 8.300 nan 0.000 0.466 131 T N 1.085 116.054 114.554 0.693 0.000 2.888 131 T HA 0.311 4.685 4.350 0.040 0.000 0.288 131 T C 0.654 175.672 174.700 0.530 0.000 1.063 131 T CA -0.597 61.881 62.100 0.630 0.000 1.010 131 T CB 1.795 70.873 68.868 0.350 0.000 1.214 131 T HN 0.638 nan 8.240 nan 0.000 0.533 132 K N 0.596 121.099 120.400 0.171 0.000 2.393 132 K HA 0.240 4.584 4.320 0.040 0.000 0.193 132 K C 0.884 177.571 176.600 0.145 0.000 1.026 132 K CA -0.041 56.176 56.287 -0.116 0.000 1.064 132 K CB 0.192 32.445 32.500 -0.411 0.000 0.833 132 K HN 0.432 nan 8.250 nan 0.000 0.521 133 V N 0.000 120.025 119.914 0.185 0.000 2.409 133 V HA 0.000 4.144 4.120 0.040 0.000 0.244 133 V CA 0.000 62.373 62.300 0.122 0.000 1.235 133 V CB 0.000 31.866 31.823 0.072 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556