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 1kl3_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYV TARGNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.493 177.584 -0.151 0.000 1.274 15 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 15 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 16 G N -0.268 108.430 108.800 -0.169 0.000 2.255 16 G HA2 -0.165 3.688 3.960 -0.178 0.000 0.196 16 G HA3 -0.165 3.688 3.960 -0.178 0.000 0.196 16 G C 0.906 175.712 174.900 -0.157 0.000 0.998 16 G CA 0.354 45.402 45.100 -0.086 0.000 0.656 16 G HN 0.637 nan 8.290 nan 0.000 0.490 17 I N 1.648 121.989 120.570 -0.382 0.000 2.584 17 I HA 0.049 4.112 4.170 -0.178 0.000 0.255 17 I C 1.489 177.634 176.117 0.047 0.000 1.145 17 I CA 1.015 62.189 61.300 -0.210 0.000 1.462 17 I CB -0.267 37.391 38.000 -0.570 0.000 1.102 17 I HN 0.115 nan 8.210 nan 0.000 0.433 18 T N 1.928 116.432 114.554 -0.083 0.000 2.908 18 T HA 0.380 4.623 4.350 -0.178 0.000 0.301 18 T C 0.364 175.028 174.700 -0.060 0.000 1.019 18 T CA 0.931 62.994 62.100 -0.061 0.000 1.152 18 T CB 0.503 69.320 68.868 -0.085 0.000 0.966 18 T HN 0.686 nan 8.240 nan 0.000 0.540 19 G N 2.756 111.509 108.800 -0.078 0.000 2.278 19 G HA2 0.202 4.055 3.960 -0.178 0.000 0.265 19 G HA3 0.202 4.055 3.960 -0.178 0.000 0.265 19 G C -0.878 173.849 174.900 -0.288 0.000 1.329 19 G CA -0.850 44.126 45.100 -0.206 0.000 1.017 19 G HN 0.716 nan 8.290 nan 0.000 0.472 20 T N 0.514 114.775 114.554 -0.488 0.000 2.823 20 T HA 0.645 4.888 4.350 -0.178 0.000 0.279 20 T C -1.168 172.970 174.700 -0.936 0.000 0.998 20 T CA 0.134 61.883 62.100 -0.585 0.000 0.994 20 T CB 1.163 69.739 68.868 -0.487 0.000 0.960 20 T HN 0.488 nan 8.240 nan 0.000 0.448 21 W N 1.528 122.228 121.300 -0.999 0.000 2.864 21 W HA 0.659 5.212 4.660 -0.177 0.000 0.343 21 W C -1.274 174.731 176.519 -0.856 0.000 1.109 21 W CA -0.876 55.937 57.345 -0.886 0.000 1.192 21 W CB 1.293 30.033 29.460 -1.199 0.000 1.426 21 W HN 0.553 nan 8.180 nan 0.000 0.529 22 Y N 2.187 122.611 120.300 0.207 0.000 2.462 22 Y HA 0.326 4.769 4.550 -0.178 0.000 0.346 22 Y C 0.431 176.492 175.900 0.268 0.000 0.976 22 Y CA -1.270 56.947 58.100 0.194 0.000 1.044 22 Y CB 1.394 39.898 38.460 0.072 0.000 1.230 22 Y HN 0.415 nan 8.280 nan 0.000 0.455 23 N N 0.543 119.428 118.700 0.309 0.000 2.530 23 N HA 0.153 4.786 4.740 -0.178 0.000 0.283 23 N C 0.198 175.763 175.510 0.091 0.000 1.238 23 N CA -0.765 52.286 53.050 0.001 0.000 0.971 23 N CB 0.588 38.904 38.487 -0.285 0.000 1.195 23 N HN 0.709 nan 8.380 nan 0.000 0.583 24 Q N -0.654 119.176 119.800 0.049 0.000 2.432 24 Q HA 0.134 4.367 4.340 -0.178 0.000 0.205 24 Q C 1.104 177.147 176.000 0.072 0.000 0.945 24 Q CA 0.671 56.514 55.803 0.068 0.000 0.924 24 Q CB -0.148 28.628 28.738 0.063 0.000 1.016 24 Q HN 0.512 nan 8.270 nan 0.000 0.503 25 L N 0.023 121.298 121.223 0.087 0.000 2.558 25 L HA 0.197 4.430 4.340 -0.178 0.000 0.225 25 L C 1.128 178.056 176.870 0.095 0.000 1.128 25 L CA 0.716 55.609 54.840 0.088 0.000 0.868 25 L CB 0.219 42.339 42.059 0.101 0.000 1.006 25 L HN 0.425 nan 8.230 nan 0.000 0.454 26 G N -1.065 107.804 108.800 0.115 0.000 2.134 26 G HA2 -0.231 3.622 3.960 -0.178 0.000 0.209 26 G HA3 -0.231 3.622 3.960 -0.178 0.000 0.209 26 G C 0.223 175.212 174.900 0.150 0.000 0.993 26 G CA 0.079 45.251 45.100 0.121 0.000 0.669 26 G HN 0.229 nan 8.290 nan 0.000 0.519 27 S N -0.058 115.749 115.700 0.177 0.000 2.646 27 S HA 0.781 5.144 4.470 -0.178 0.000 0.276 27 S C 0.240 174.901 174.600 0.100 0.000 1.222 27 S CA 0.134 58.415 58.200 0.134 0.000 1.014 27 S CB 1.709 65.030 63.200 0.202 0.000 0.991 27 S HN 0.431 nan 8.310 nan 0.000 0.533 28 T N 2.795 117.290 114.554 -0.099 0.000 2.861 28 T HA 0.627 4.871 4.350 -0.178 0.000 0.287 28 T C -1.015 173.498 174.700 -0.311 0.000 1.003 28 T CA -0.509 61.470 62.100 -0.201 0.000 0.977 28 T CB 0.551 69.334 68.868 -0.142 0.000 0.996 28 T HN 0.492 nan 8.240 nan 0.000 0.448 29 F N 1.321 121.024 119.950 -0.412 0.000 2.565 29 F HA 0.888 5.309 4.527 -0.178 0.000 0.313 29 F C -1.694 173.923 175.800 -0.306 0.000 1.091 29 F CA -1.650 56.096 58.000 -0.423 0.000 0.915 29 F CB 0.813 39.495 39.000 -0.530 0.000 1.208 29 F HN 0.333 nan 8.300 nan 0.000 0.453 30 I N 4.696 125.248 120.570 -0.030 0.000 2.382 30 I HA 0.602 4.665 4.170 -0.178 0.000 0.286 30 I C -0.932 175.173 176.117 -0.021 0.000 1.002 30 I CA -0.907 60.338 61.300 -0.092 0.000 1.135 30 I CB 1.749 39.689 38.000 -0.101 0.000 1.288 30 I HN 0.696 nan 8.210 nan 0.000 0.448 31 V N 5.170 125.073 119.914 -0.018 0.000 2.876 31 V HA 0.623 4.636 4.120 -0.178 0.000 0.312 31 V C -0.550 175.502 176.094 -0.069 0.000 1.085 31 V CA -0.077 62.189 62.300 -0.056 0.000 0.945 31 V CB 2.692 34.473 31.823 -0.070 0.000 1.017 31 V HN 0.744 nan 8.190 nan 0.000 0.428 32 T N 5.189 119.694 114.554 -0.081 0.000 2.792 32 T HA 0.703 4.946 4.350 -0.178 0.000 0.280 32 T C -0.277 174.368 174.700 -0.092 0.000 0.990 32 T CA 0.020 62.075 62.100 -0.075 0.000 0.960 32 T CB 1.365 70.204 68.868 -0.048 0.000 0.939 32 T HN 1.060 nan 8.240 nan 0.000 0.439 33 A N 2.836 125.574 122.820 -0.135 0.000 2.260 33 A HA 0.731 4.944 4.320 -0.178 0.000 0.308 33 A C 0.759 178.362 177.584 0.032 0.000 1.254 33 A CA -0.594 51.335 52.037 -0.180 0.000 0.874 33 A CB 0.234 18.896 19.000 -0.563 0.000 1.153 33 A HN 0.922 nan 8.150 nan 0.000 0.527 34 G N 0.364 109.269 108.800 0.174 0.000 2.476 34 G HA2 0.488 4.341 3.960 -0.178 0.000 0.286 34 G HA3 0.488 4.341 3.960 -0.178 0.000 0.286 34 G C 1.013 176.020 174.900 0.179 0.000 1.177 34 G CA 0.105 45.286 45.100 0.134 0.000 0.870 34 G HN 1.235 nan 8.290 nan 0.000 0.528 35 A N 0.544 123.420 122.820 0.093 0.000 1.972 35 A HA -0.070 4.143 4.320 -0.178 0.000 0.219 35 A C 1.904 179.497 177.584 0.014 0.000 1.169 35 A CA 1.955 54.034 52.037 0.070 0.000 0.635 35 A CB -0.272 18.750 19.000 0.037 0.000 0.810 35 A HN 0.724 nan 8.150 nan 0.000 0.446 36 D N -1.613 118.786 120.400 -0.003 0.000 2.363 36 D HA 0.179 4.712 4.640 -0.178 0.000 0.226 36 D C 1.126 177.350 176.300 -0.126 0.000 1.020 36 D CA 1.084 55.054 54.000 -0.050 0.000 0.892 36 D CB -0.407 40.382 40.800 -0.019 0.000 0.900 36 D HN 0.772 nan 8.370 nan 0.000 0.531 37 G N -0.090 108.577 108.800 -0.223 0.000 2.176 37 G HA2 -0.139 3.714 3.960 -0.178 0.000 0.232 37 G HA3 -0.139 3.714 3.960 -0.178 0.000 0.232 37 G C 0.417 175.275 174.900 -0.069 0.000 0.986 37 G CA 0.119 44.941 45.100 -0.464 0.000 0.643 37 G HN 0.790 nan 8.290 nan 0.000 0.522 38 A N 0.196 123.077 122.820 0.102 0.000 2.354 38 A HA 0.789 5.002 4.320 -0.178 0.000 0.269 38 A C 0.169 177.882 177.584 0.215 0.000 1.109 38 A CA -0.074 52.048 52.037 0.142 0.000 0.800 38 A CB 0.573 19.616 19.000 0.072 0.000 1.045 38 A HN 0.820 nan 8.150 nan 0.000 0.489 39 L N 2.350 123.655 121.223 0.136 0.000 2.333 39 L HA 0.601 4.835 4.340 -0.178 0.000 0.280 39 L C 0.083 176.943 176.870 -0.017 0.000 1.004 39 L CA -0.380 54.479 54.840 0.032 0.000 0.820 39 L CB 2.100 44.159 42.059 -0.000 0.000 1.247 39 L HN 0.922 nan 8.230 nan 0.000 0.416 40 T N -0.461 114.064 114.554 -0.049 0.000 2.909 40 T HA 0.939 5.182 4.350 -0.178 0.000 0.299 40 T C -0.244 174.409 174.700 -0.078 0.000 1.073 40 T CA -0.461 61.608 62.100 -0.051 0.000 0.999 40 T CB 2.627 71.480 68.868 -0.024 0.000 1.098 40 T HN 0.865 nan 8.240 nan 0.000 0.477 41 G N 0.442 109.198 108.800 -0.075 0.000 2.335 41 G HA2 0.544 4.397 3.960 -0.178 0.000 0.291 41 G HA3 0.544 4.397 3.960 -0.178 0.000 0.291 41 G C -1.473 173.401 174.900 -0.043 0.000 1.261 41 G CA -0.629 44.429 45.100 -0.071 0.000 0.871 41 G HN 0.897 nan 8.290 nan 0.000 0.491 42 T N -0.058 114.484 114.554 -0.020 0.000 2.886 42 T HA 0.559 4.802 4.350 -0.178 0.000 0.292 42 T C -1.790 172.963 174.700 0.088 0.000 1.012 42 T CA -0.198 61.925 62.100 0.037 0.000 0.982 42 T CB 1.828 70.711 68.868 0.026 0.000 1.018 42 T HN 0.530 nan 8.240 nan 0.000 0.451 43 Y N 2.694 123.021 120.300 0.045 0.000 2.331 43 Y HA 0.612 5.056 4.550 -0.177 0.000 0.338 43 Y C -0.856 175.197 175.900 0.255 0.000 0.992 43 Y CA -0.617 57.556 58.100 0.122 0.000 1.121 43 Y CB 0.905 39.399 38.460 0.058 0.000 1.184 43 Y HN 0.389 nan 8.280 nan 0.000 0.469 44 V N 5.684 125.602 119.914 0.007 0.000 2.448 44 V HA 0.344 4.357 4.120 -0.178 0.000 0.295 44 V C -0.010 176.173 176.094 0.149 0.000 1.025 44 V CA -0.886 61.502 62.300 0.147 0.000 0.859 44 V CB 1.583 33.437 31.823 0.051 0.000 0.988 44 V HN 0.905 nan 8.190 nan 0.000 0.431 45 T N 1.961 116.713 114.554 0.330 0.000 2.726 45 T HA 0.427 4.671 4.350 -0.178 0.000 0.294 45 T C 1.480 176.284 174.700 0.173 0.000 1.013 45 T CA 0.123 62.401 62.100 0.296 0.000 0.996 45 T CB 1.153 70.217 68.868 0.328 0.000 1.016 45 T HN 0.843 nan 8.240 nan 0.000 0.529 46 A N 0.203 123.110 122.820 0.145 0.000 2.070 46 A HA -0.058 4.155 4.320 -0.178 0.000 0.220 46 A C 2.378 180.010 177.584 0.081 0.000 1.159 46 A CA 1.437 53.537 52.037 0.105 0.000 0.656 46 A CB -0.848 18.207 19.000 0.091 0.000 0.800 46 A HN 0.775 nan 8.150 nan 0.000 0.453 47 R N -0.726 119.823 120.500 0.083 0.000 2.120 47 R HA 0.002 4.236 4.340 -0.178 0.000 0.234 47 R C 1.592 177.922 176.300 0.050 0.000 1.123 47 R CA 1.418 57.553 56.100 0.058 0.000 0.975 47 R CB -0.674 29.661 30.300 0.059 0.000 0.866 47 R HN 0.859 nan 8.270 nan 0.000 0.446 48 G N -0.396 108.443 108.800 0.065 0.000 2.184 48 G HA2 -0.394 3.460 3.960 -0.178 0.000 0.264 48 G HA3 -0.394 3.460 3.960 -0.178 0.000 0.264 48 G C -0.130 174.782 174.900 0.020 0.000 0.975 48 G CA 0.603 45.732 45.100 0.047 0.000 0.642 48 G HN 0.668 nan 8.290 nan 0.000 0.536 49 N N 0.051 118.754 118.700 0.004 0.000 2.476 49 N HA 0.703 5.336 4.740 -0.178 0.000 0.287 49 N C 1.577 177.047 175.510 -0.067 0.000 1.262 49 N CA 0.375 53.403 53.050 -0.038 0.000 0.980 49 N CB 0.219 38.670 38.487 -0.060 0.000 1.163 49 N HN 0.661 nan 8.380 nan 0.000 0.592 50 A N -0.427 122.317 122.820 -0.127 0.000 1.978 50 A HA -0.164 4.050 4.320 -0.178 0.000 0.220 50 A C 1.547 178.990 177.584 -0.236 0.000 1.170 50 A CA 1.503 53.440 52.037 -0.167 0.000 0.636 50 A CB -0.859 17.999 19.000 -0.236 0.000 0.810 50 A HN 0.783 nan 8.150 nan 0.000 0.448 51 E N -0.128 119.893 120.200 -0.299 0.000 2.511 51 E HA 0.053 4.296 4.350 -0.178 0.000 0.196 51 E C 1.196 177.753 176.600 -0.072 0.000 1.066 51 E CA 0.715 56.974 56.400 -0.235 0.000 0.871 51 E CB 0.106 29.692 29.700 -0.190 0.000 0.863 51 E HN 0.457 nan 8.360 nan 0.000 0.520 52 S N -0.201 115.474 115.700 -0.041 0.000 2.578 52 S HA 0.237 4.600 4.470 -0.178 0.000 0.231 52 S C 0.165 174.841 174.600 0.126 0.000 0.994 52 S CA -0.338 57.934 58.200 0.120 0.000 0.956 52 S CB 0.398 63.685 63.200 0.146 0.000 0.870 52 S HN 0.064 nan 8.310 nan 0.000 0.494 53 R N 1.047 121.482 120.500 -0.107 0.000 2.294 53 R HA 0.548 4.781 4.340 -0.178 0.000 0.319 53 R C -1.538 174.620 176.300 -0.238 0.000 0.984 53 R CA -0.250 55.833 56.100 -0.029 0.000 0.861 53 R CB 0.922 31.219 30.300 -0.005 0.000 1.104 53 R HN 0.205 nan 8.270 nan 0.000 0.451 54 Y N 0.299 120.699 120.300 0.167 0.000 2.512 54 Y HA 0.281 4.725 4.550 -0.176 0.000 0.348 54 Y C 0.081 175.998 175.900 0.029 0.000 0.990 54 Y CA -1.074 57.081 58.100 0.091 0.000 1.033 54 Y CB 1.672 40.164 38.460 0.054 0.000 1.259 54 Y HN 0.184 nan 8.280 nan 0.000 0.461 55 V N 4.377 124.365 119.914 0.123 0.000 2.686 55 V HA 0.288 4.302 4.120 -0.178 0.000 0.295 55 V C -0.281 175.818 176.094 0.008 0.000 1.055 55 V CA -0.324 62.004 62.300 0.047 0.000 1.050 55 V CB 0.773 32.608 31.823 0.020 0.000 0.984 55 V HN 0.573 nan 8.190 nan 0.000 0.482 56 L N 2.696 123.908 121.223 -0.018 0.000 2.370 56 L HA 0.991 5.224 4.340 -0.178 0.000 0.266 56 L C -0.473 176.377 176.870 -0.033 0.000 1.002 56 L CA -0.163 54.653 54.840 -0.040 0.000 0.818 56 L CB 2.241 44.229 42.059 -0.119 0.000 1.325 56 L HN 0.563 nan 8.230 nan 0.000 0.418 57 T N 0.757 115.321 114.554 0.017 0.000 2.916 57 T HA 0.922 5.166 4.350 -0.178 0.000 0.305 57 T C -0.451 174.306 174.700 0.095 0.000 1.119 57 T CA 0.180 62.296 62.100 0.027 0.000 1.008 57 T CB 1.453 70.333 68.868 0.020 0.000 1.129 57 T HN 1.349 nan 8.240 nan 0.000 0.480 58 G N 2.620 111.478 108.800 0.096 0.000 2.570 58 G HA2 0.707 4.560 3.960 -0.178 0.000 0.310 58 G HA3 0.707 4.560 3.960 -0.178 0.000 0.310 58 G C -1.960 173.019 174.900 0.131 0.000 1.266 58 G CA -0.750 44.439 45.100 0.149 0.000 0.825 58 G HN 0.723 nan 8.290 nan 0.000 0.483 59 R N -1.137 119.460 120.500 0.162 0.000 2.707 59 R HA 0.577 4.810 4.340 -0.178 0.000 0.272 59 R C -1.720 174.720 176.300 0.234 0.000 1.011 59 R CA -0.640 55.552 56.100 0.153 0.000 0.893 59 R CB 1.722 32.064 30.300 0.070 0.000 1.233 59 R HN 0.909 nan 8.270 nan 0.000 0.464 60 Y N -2.124 118.194 120.300 0.030 0.000 2.588 60 Y HA 0.440 4.883 4.550 -0.178 0.000 0.343 60 Y C -0.839 175.077 175.900 0.026 0.000 1.065 60 Y CA -1.517 56.603 58.100 0.033 0.000 1.038 60 Y CB 1.136 39.603 38.460 0.012 0.000 1.297 60 Y HN 0.430 nan 8.280 nan 0.000 0.467 61 D N 1.468 121.868 120.400 -0.000 0.000 2.344 61 D HA 0.126 4.660 4.640 -0.178 0.000 0.253 61 D C 0.613 176.812 176.300 -0.168 0.000 1.255 61 D CA 0.458 54.407 54.000 -0.085 0.000 0.894 61 D CB 0.913 41.740 40.800 0.044 0.000 1.067 61 D HN 0.681 nan 8.370 nan 0.000 0.492 62 S N 2.273 117.743 115.700 -0.384 0.000 2.603 62 S HA 0.256 4.619 4.470 -0.178 0.000 0.220 62 S C 0.788 175.360 174.600 -0.047 0.000 0.967 62 S CA -0.167 57.855 58.200 -0.296 0.000 0.920 62 S CB 0.309 63.287 63.200 -0.371 0.000 0.773 62 S HN 0.469 nan 8.310 nan 0.000 0.529 63 A N 2.408 125.213 122.820 -0.025 0.000 3.370 63 A HA 0.592 4.805 4.320 -0.178 0.000 0.295 63 A C -2.709 174.898 177.584 0.037 0.000 1.030 63 A CA -1.235 50.812 52.037 0.016 0.000 0.883 63 A CB 0.343 19.341 19.000 -0.003 0.000 1.191 63 A HN 0.345 nan 8.150 nan 0.000 0.507 64 P HA 0.432 nan 4.420 nan 0.000 0.273 64 P C 0.431 177.771 177.300 0.066 0.000 1.250 64 P CA -0.050 63.099 63.100 0.082 0.000 0.793 64 P CB 0.734 32.510 31.700 0.127 0.000 1.011 65 A N 0.905 123.761 122.820 0.061 0.000 2.466 65 A HA 0.293 4.506 4.320 -0.178 0.000 0.238 65 A C 1.145 178.761 177.584 0.054 0.000 1.074 65 A CA 0.485 52.551 52.037 0.049 0.000 0.774 65 A CB -0.659 18.367 19.000 0.043 0.000 1.015 65 A HN 0.646 nan 8.150 nan 0.000 0.498 66 T N -1.782 112.798 114.554 0.044 0.000 3.134 66 T HA 0.147 4.391 4.350 -0.178 0.000 0.260 66 T C 0.233 174.956 174.700 0.038 0.000 1.027 66 T CA 0.491 62.618 62.100 0.045 0.000 0.913 66 T CB -0.213 68.678 68.868 0.039 0.000 1.046 66 T HN 0.711 nan 8.240 nan 0.000 0.553 67 D N 1.022 121.443 120.400 0.036 0.000 2.336 67 D HA 0.266 4.799 4.640 -0.178 0.000 0.229 67 D C 1.656 177.973 176.300 0.030 0.000 1.061 67 D CA 0.379 54.397 54.000 0.030 0.000 0.875 67 D CB -0.625 40.191 40.800 0.026 0.000 0.904 67 D HN 0.498 nan 8.370 nan 0.000 0.525 68 G N -0.715 108.106 108.800 0.035 0.000 2.195 68 G HA2 -0.260 3.593 3.960 -0.178 0.000 0.224 68 G HA3 -0.260 3.593 3.960 -0.178 0.000 0.224 68 G C 0.433 175.353 174.900 0.033 0.000 0.990 68 G CA 0.061 45.180 45.100 0.031 0.000 0.639 68 G HN 0.399 nan 8.290 nan 0.000 0.514 69 S N 0.887 116.611 115.700 0.040 0.000 2.573 69 S HA 0.496 4.859 4.470 -0.178 0.000 0.277 69 S C 1.271 175.908 174.600 0.061 0.000 1.346 69 S CA 0.250 58.477 58.200 0.046 0.000 1.034 69 S CB 1.036 64.265 63.200 0.048 0.000 0.879 69 S HN 1.299 nan 8.310 nan 0.000 0.528 70 G N 1.034 109.871 108.800 0.062 0.000 2.684 70 G HA2 0.369 4.223 3.960 -0.178 0.000 0.255 70 G HA3 0.369 4.223 3.960 -0.178 0.000 0.255 70 G C -0.567 174.417 174.900 0.140 0.000 1.219 70 G CA -0.459 44.692 45.100 0.085 0.000 0.901 70 G HN 0.591 nan 8.290 nan 0.000 0.548 71 T N 0.832 115.518 114.554 0.221 0.000 2.770 71 T HA 0.553 4.797 4.350 -0.178 0.000 0.297 71 T C 0.581 175.413 174.700 0.220 0.000 0.997 71 T CA -0.003 62.246 62.100 0.248 0.000 0.949 71 T CB 1.116 70.194 68.868 0.351 0.000 0.941 71 T HN 0.823 nan 8.240 nan 0.000 0.457 72 A N 3.944 126.866 122.820 0.169 0.000 2.462 72 A HA 0.678 4.891 4.320 -0.178 0.000 0.243 72 A C -0.182 177.511 177.584 0.181 0.000 1.076 72 A CA -0.259 51.867 52.037 0.148 0.000 0.773 72 A CB -0.271 18.791 19.000 0.103 0.000 1.010 72 A HN 0.841 nan 8.150 nan 0.000 0.493 73 L N -1.099 120.231 121.223 0.178 0.000 2.838 73 L HA 1.007 5.241 4.340 -0.178 0.000 0.266 73 L C -0.244 176.737 176.870 0.186 0.000 1.040 73 L CA 0.051 55.018 54.840 0.213 0.000 0.906 73 L CB 1.140 43.348 42.059 0.248 0.000 1.501 73 L HN 1.285 nan 8.230 nan 0.000 0.407 74 G N -1.247 107.679 108.800 0.210 0.000 2.677 74 G HA2 0.702 4.556 3.960 -0.178 0.000 0.291 74 G HA3 0.702 4.556 3.960 -0.178 0.000 0.291 74 G C -2.465 172.590 174.900 0.258 0.000 1.435 74 G CA -0.056 45.125 45.100 0.134 0.000 0.826 74 G HN 1.595 nan 8.290 nan 0.000 0.491 75 W N -0.592 120.729 121.300 0.035 0.000 3.146 75 W HA 0.768 5.323 4.660 -0.175 0.000 0.319 75 W C -1.141 175.421 176.519 0.071 0.000 1.258 75 W CA -1.214 56.118 57.345 -0.022 0.000 1.189 75 W CB 0.968 30.319 29.460 -0.183 0.000 1.412 75 W HN 0.598 nan 8.180 nan 0.000 0.567 76 T N 1.961 116.640 114.554 0.208 0.000 2.863 76 T HA 0.648 4.892 4.350 -0.178 0.000 0.285 76 T C -1.287 173.460 174.700 0.078 0.000 1.009 76 T CA -0.636 61.516 62.100 0.087 0.000 0.989 76 T CB 1.815 70.684 68.868 0.001 0.000 1.004 76 T HN 0.440 nan 8.240 nan 0.000 0.455 77 V N 2.007 121.870 119.914 -0.085 0.000 2.588 77 V HA 0.755 4.768 4.120 -0.178 0.000 0.304 77 V C -0.064 175.644 176.094 -0.644 0.000 1.042 77 V CA -1.046 61.007 62.300 -0.411 0.000 0.877 77 V CB 1.676 33.009 31.823 -0.817 0.000 0.996 77 V HN 1.103 nan 8.190 nan 0.000 0.425 78 A N 3.631 126.182 122.820 -0.448 0.000 2.274 78 A HA 0.557 4.770 4.320 -0.178 0.000 0.309 78 A C -0.480 176.893 177.584 -0.350 0.000 1.226 78 A CA -0.452 51.379 52.037 -0.345 0.000 0.853 78 A CB 0.193 19.125 19.000 -0.113 0.000 1.146 78 A HN 0.949 nan 8.150 nan 0.000 0.518 79 W N 2.524 123.772 121.300 -0.086 0.000 2.564 79 W HA 0.292 4.845 4.660 -0.178 0.000 0.447 79 W C 0.814 177.394 176.519 0.101 0.000 0.701 79 W CA 0.055 57.284 57.345 -0.192 0.000 2.223 79 W CB 0.038 29.315 29.460 -0.306 0.000 0.990 79 W HN 0.616 nan 8.180 nan 0.000 0.698 80 K N 2.266 122.885 120.400 0.365 0.000 2.443 80 K HA 0.263 4.476 4.320 -0.178 0.000 0.252 80 K C -0.291 176.474 176.600 0.274 0.000 0.933 80 K CA -0.529 55.926 56.287 0.281 0.000 0.792 80 K CB 0.971 33.542 32.500 0.119 0.000 1.185 80 K HN 0.116 nan 8.250 nan 0.000 0.425 81 N N 1.479 120.263 118.700 0.140 0.000 3.512 81 N HA 0.180 4.813 4.740 -0.178 0.000 0.360 81 N C -0.039 175.401 175.510 -0.115 0.000 1.593 81 N CA -0.716 52.310 53.050 -0.041 0.000 0.672 81 N CB 0.094 38.456 38.487 -0.207 0.000 2.105 81 N HN 0.479 nan 8.380 nan 0.000 0.645 82 N N -1.585 116.922 118.700 -0.322 0.000 2.353 82 N HA 0.091 4.724 4.740 -0.178 0.000 0.185 82 N C -0.077 175.050 175.510 -0.639 0.000 1.098 82 N CA 0.466 53.201 53.050 -0.524 0.000 0.872 82 N CB 0.241 38.235 38.487 -0.822 0.000 0.970 82 N HN 0.422 nan 8.380 nan 0.000 0.467 83 Y N 0.413 120.696 120.300 -0.027 0.000 2.498 83 Y HA 0.250 4.693 4.550 -0.178 0.000 0.259 83 Y C 0.508 176.413 175.900 0.008 0.000 1.086 83 Y CA -0.212 57.879 58.100 -0.014 0.000 1.287 83 Y CB 0.593 39.035 38.460 -0.030 0.000 1.146 83 Y HN -0.066 nan 8.280 nan 0.000 0.523 84 R N -0.658 119.918 120.500 0.127 0.000 2.690 84 R HA 0.471 4.704 4.340 -0.178 0.000 0.269 84 R C -1.995 174.365 176.300 0.100 0.000 1.037 84 R CA -0.929 55.239 56.100 0.114 0.000 0.877 84 R CB 0.934 31.325 30.300 0.152 0.000 1.255 84 R HN -0.147 nan 8.270 nan 0.000 0.467 85 N N 0.163 118.865 118.700 0.003 0.000 2.500 85 N HA 0.406 5.040 4.740 -0.178 0.000 0.291 85 N C -0.970 174.391 175.510 -0.250 0.000 1.092 85 N CA -0.350 52.629 53.050 -0.118 0.000 0.890 85 N CB 2.329 40.640 38.487 -0.294 0.000 1.466 85 N HN 0.777 nan 8.380 nan 0.000 0.507 86 A N 2.340 125.108 122.820 -0.087 0.000 2.345 86 A HA 0.174 4.387 4.320 -0.178 0.000 0.225 86 A C -0.035 177.552 177.584 0.005 0.000 1.243 86 A CA -0.007 51.988 52.037 -0.071 0.000 0.875 86 A CB -0.528 18.445 19.000 -0.046 0.000 0.929 86 A HN 0.793 nan 8.150 nan 0.000 0.502 87 H N 0.543 119.665 119.070 0.086 0.000 2.604 87 H HA -0.155 4.294 4.556 -0.179 0.000 0.321 87 H C 0.089 175.449 175.328 0.052 0.000 1.132 87 H CA 0.911 56.993 56.048 0.057 0.000 1.129 87 H CB -2.056 27.721 29.762 0.025 0.000 1.526 87 H HN 0.796 nan 8.280 nan 0.000 0.415 88 S N -1.834 113.980 115.700 0.190 0.000 2.615 88 S HA 0.915 5.279 4.470 -0.178 0.000 0.269 88 S C -0.702 174.034 174.600 0.226 0.000 1.161 88 S CA -0.514 57.795 58.200 0.181 0.000 0.817 88 S CB 3.015 66.296 63.200 0.136 0.000 1.131 88 S HN 0.881 nan 8.310 nan 0.000 0.467 89 A N 0.695 123.603 122.820 0.147 0.000 2.455 89 A HA 0.829 5.043 4.320 -0.178 0.000 0.300 89 A C -0.588 176.983 177.584 -0.021 0.000 1.040 89 A CA -0.699 51.335 52.037 -0.006 0.000 0.697 89 A CB 1.667 20.627 19.000 -0.067 0.000 1.265 89 A HN 0.807 nan 8.150 nan 0.000 0.407 90 T N 2.004 116.471 114.554 -0.145 0.000 2.855 90 T HA 0.716 4.959 4.350 -0.178 0.000 0.281 90 T C 0.019 174.480 174.700 -0.397 0.000 1.007 90 T CA -0.106 61.801 62.100 -0.322 0.000 1.009 90 T CB 1.406 69.931 68.868 -0.571 0.000 0.983 90 T HN 0.996 nan 8.240 nan 0.000 0.455 91 T N 0.135 114.457 114.554 -0.385 0.000 2.807 91 T HA 0.590 4.833 4.350 -0.178 0.000 0.279 91 T C -0.945 173.514 174.700 -0.402 0.000 0.993 91 T CA -0.899 61.030 62.100 -0.286 0.000 0.970 91 T CB 1.074 69.849 68.868 -0.155 0.000 0.950 91 T HN 0.544 nan 8.240 nan 0.000 0.441 92 W N 1.816 122.745 121.300 -0.617 0.000 2.478 92 W HA 0.587 5.143 4.660 -0.173 0.000 0.318 92 W C 0.133 176.324 176.519 -0.546 0.000 1.062 92 W CA -0.853 56.090 57.345 -0.670 0.000 1.210 92 W CB 2.070 30.723 29.460 -1.344 0.000 1.325 92 W HN 0.701 nan 8.180 nan 0.000 0.496 93 S N 1.873 117.541 115.700 -0.054 0.000 2.532 93 S HA 0.878 5.241 4.470 -0.178 0.000 0.299 93 S C -0.176 174.456 174.600 0.054 0.000 1.105 93 S CA -0.090 58.100 58.200 -0.016 0.000 1.018 93 S CB 1.433 64.626 63.200 -0.011 0.000 1.021 93 S HN 0.747 nan 8.310 nan 0.000 0.483 94 G N 2.543 111.394 108.800 0.086 0.000 2.494 94 G HA2 0.557 4.411 3.960 -0.178 0.000 0.308 94 G HA3 0.557 4.411 3.960 -0.178 0.000 0.308 94 G C -2.200 172.789 174.900 0.148 0.000 1.263 94 G CA -0.716 44.464 45.100 0.134 0.000 0.840 94 G HN 0.869 nan 8.290 nan 0.000 0.479 95 Q N -1.177 118.722 119.800 0.164 0.000 2.315 95 Q HA 0.598 4.832 4.340 -0.178 0.000 0.273 95 Q C -1.902 174.209 176.000 0.186 0.000 1.053 95 Q CA -1.055 54.847 55.803 0.165 0.000 0.817 95 Q CB 2.665 31.477 28.738 0.123 0.000 1.326 95 Q HN 0.752 nan 8.270 nan 0.000 0.423 96 Y N 1.990 122.327 120.300 0.062 0.000 2.313 96 Y HA 0.540 4.983 4.550 -0.178 0.000 0.332 96 Y C -1.387 174.560 175.900 0.079 0.000 1.071 96 Y CA -0.590 57.531 58.100 0.034 0.000 1.169 96 Y CB 1.333 39.793 38.460 0.001 0.000 1.192 96 Y HN 0.510 nan 8.280 nan 0.000 0.487 97 V N 7.481 127.069 119.914 -0.543 0.000 2.350 97 V HA 0.516 4.530 4.120 -0.178 0.000 0.285 97 V C 0.614 176.268 176.094 -0.734 0.000 1.014 97 V CA -0.388 61.639 62.300 -0.455 0.000 0.831 97 V CB 0.797 32.533 31.823 -0.146 0.000 1.000 97 V HN 1.075 nan 8.190 nan 0.000 0.433 98 G N 2.630 111.014 108.800 -0.693 0.000 2.588 98 G HA2 0.743 4.596 3.960 -0.178 0.000 0.281 98 G HA3 0.743 4.596 3.960 -0.178 0.000 0.281 98 G C 0.233 175.079 174.900 -0.091 0.000 1.236 98 G CA 0.198 45.091 45.100 -0.346 0.000 0.969 98 G HN 1.528 nan 8.290 nan 0.000 0.504 99 G N -2.318 106.486 108.800 0.008 0.000 2.384 99 G HA2 0.411 4.265 3.960 -0.178 0.000 0.668 99 G HA3 0.411 4.265 3.960 -0.178 0.000 0.668 99 G C 0.905 175.822 174.900 0.028 0.000 1.280 99 G CA 0.416 45.526 45.100 0.017 0.000 0.992 99 G HN 1.670 nan 8.290 nan 0.000 0.512 100 A N -0.885 121.948 122.820 0.021 0.000 1.940 100 A HA 0.150 4.363 4.320 -0.178 0.000 0.219 100 A C 1.237 178.833 177.584 0.020 0.000 1.176 100 A CA 2.396 54.443 52.037 0.017 0.000 0.631 100 A CB -0.225 18.782 19.000 0.012 0.000 0.814 100 A HN 0.654 nan 8.150 nan 0.000 0.446 101 E N 0.149 120.365 120.200 0.027 0.000 3.312 101 E HA 0.474 4.717 4.350 -0.178 0.000 0.215 101 E C -0.248 176.391 176.600 0.065 0.000 1.160 101 E CA -0.056 56.369 56.400 0.042 0.000 1.267 101 E CB 0.062 29.785 29.700 0.038 0.000 1.361 101 E HN 0.465 nan 8.360 nan 0.000 0.433 102 A N 2.699 125.570 122.820 0.084 0.000 2.561 102 A HA 0.233 4.447 4.320 -0.178 0.000 0.234 102 A C 0.676 178.434 177.584 0.290 0.000 1.055 102 A CA 0.299 52.422 52.037 0.144 0.000 0.756 102 A CB 0.212 19.364 19.000 0.253 0.000 0.986 102 A HN 0.535 nan 8.150 nan 0.000 0.505 103 R N 0.943 121.584 120.500 0.235 0.000 2.764 103 R HA 0.723 4.957 4.340 -0.178 0.000 0.270 103 R C -1.754 174.651 176.300 0.175 0.000 1.014 103 R CA -0.908 55.394 56.100 0.336 0.000 0.904 103 R CB 1.220 31.657 30.300 0.228 0.000 1.236 103 R HN 0.440 nan 8.270 nan 0.000 0.466 104 I N 1.661 122.332 120.570 0.169 0.000 2.354 104 I HA 0.293 4.356 4.170 -0.178 0.000 0.286 104 I C -0.865 175.438 176.117 0.312 0.000 1.007 104 I CA -0.800 60.587 61.300 0.146 0.000 1.167 104 I CB 1.709 39.678 38.000 -0.052 0.000 1.320 104 I HN 0.568 nan 8.210 nan 0.000 0.458 105 N N 4.522 123.367 118.700 0.242 0.000 2.425 105 N HA 0.490 5.123 4.740 -0.178 0.000 0.268 105 N C -0.469 175.198 175.510 0.261 0.000 0.991 105 N CA -0.456 52.736 53.050 0.237 0.000 0.931 105 N CB 1.597 40.172 38.487 0.147 0.000 1.130 105 N HN 0.623 nan 8.380 nan 0.000 0.493 106 T N -0.862 113.889 114.554 0.329 0.000 2.906 106 T HA 0.424 4.667 4.350 -0.178 0.000 0.295 106 T C -0.888 173.972 174.700 0.266 0.000 1.075 106 T CA -0.942 61.354 62.100 0.327 0.000 1.005 106 T CB 1.760 70.943 68.868 0.525 0.000 1.136 106 T HN 0.266 nan 8.240 nan 0.000 0.498 107 Q N 1.040 120.931 119.800 0.152 0.000 2.345 107 Q HA 0.534 4.767 4.340 -0.178 0.000 0.268 107 Q C -1.068 174.932 176.000 0.001 0.000 1.054 107 Q CA -0.970 54.837 55.803 0.006 0.000 0.835 107 Q CB 2.511 31.218 28.738 -0.053 0.000 1.339 107 Q HN 0.853 nan 8.270 nan 0.000 0.447 108 W N 1.984 123.190 121.300 -0.155 0.000 2.882 108 W HA 0.739 5.292 4.660 -0.179 0.000 0.345 108 W C -2.047 174.289 176.519 -0.305 0.000 1.125 108 W CA -1.097 56.007 57.345 -0.403 0.000 1.167 108 W CB 0.825 29.795 29.460 -0.817 0.000 1.431 108 W HN 0.426 nan 8.180 nan 0.000 0.543 109 L N 3.686 124.946 121.223 0.061 0.000 2.372 109 L HA 0.465 4.699 4.340 -0.178 0.000 0.274 109 L C -0.613 176.290 176.870 0.055 0.000 0.988 109 L CA -0.887 53.988 54.840 0.059 0.000 0.833 109 L CB 2.091 44.127 42.059 -0.037 0.000 1.236 109 L HN 0.446 nan 8.230 nan 0.000 0.410 110 L N 3.326 124.636 121.223 0.145 0.000 2.280 110 L HA 0.584 4.817 4.340 -0.178 0.000 0.287 110 L C -0.737 176.142 176.870 0.016 0.000 1.023 110 L CA 0.065 54.915 54.840 0.018 0.000 0.819 110 L CB 1.505 43.534 42.059 -0.051 0.000 1.212 110 L HN 0.543 nan 8.230 nan 0.000 0.420 111 T N 2.811 117.365 114.554 -0.001 0.000 2.797 111 T HA 0.398 4.641 4.350 -0.178 0.000 0.279 111 T C -0.297 174.405 174.700 0.003 0.000 0.991 111 T CA -0.347 61.749 62.100 -0.007 0.000 0.979 111 T CB 1.633 70.493 68.868 -0.014 0.000 0.943 111 T HN 0.590 nan 8.240 nan 0.000 0.444 112 S N 1.463 117.153 115.700 -0.018 0.000 2.565 112 S HA 0.654 5.017 4.470 -0.178 0.000 0.290 112 S C 0.702 175.291 174.600 -0.018 0.000 1.150 112 S CA -0.843 57.351 58.200 -0.009 0.000 1.058 112 S CB 1.340 64.516 63.200 -0.040 0.000 1.032 112 S HN 0.896 nan 8.310 nan 0.000 0.510 113 G N 1.845 110.648 108.800 0.005 0.000 2.378 113 G HA2 0.481 4.334 3.960 -0.178 0.000 0.255 113 G HA3 0.481 4.334 3.960 -0.178 0.000 0.255 113 G C -0.035 174.831 174.900 -0.057 0.000 1.270 113 G CA -0.246 44.839 45.100 -0.025 0.000 0.876 113 G HN 0.714 nan 8.290 nan 0.000 0.521 114 T N -1.310 113.201 114.554 -0.071 0.000 2.841 114 T HA 0.713 4.956 4.350 -0.178 0.000 0.296 114 T C 0.412 175.071 174.700 -0.069 0.000 1.166 114 T CA -0.281 61.765 62.100 -0.090 0.000 1.007 114 T CB 1.413 70.202 68.868 -0.131 0.000 1.253 114 T HN 0.788 nan 8.240 nan 0.000 0.511 115 T N -0.705 113.812 114.554 -0.063 0.000 2.766 115 T HA 0.330 4.574 4.350 -0.178 0.000 0.295 115 T C 1.102 175.786 174.700 -0.026 0.000 1.024 115 T CA -0.374 61.704 62.100 -0.038 0.000 1.018 115 T CB 0.381 69.234 68.868 -0.026 0.000 1.002 115 T HN 0.730 nan 8.240 nan 0.000 0.532 116 E N 0.502 120.699 120.200 -0.006 0.000 2.110 116 E HA -0.069 4.174 4.350 -0.178 0.000 0.193 116 E C 2.439 179.062 176.600 0.039 0.000 0.988 116 E CA 1.126 57.533 56.400 0.011 0.000 0.804 116 E CB -0.425 29.284 29.700 0.015 0.000 0.745 116 E HN 0.773 nan 8.360 nan 0.000 0.458 117 A N 1.333 124.182 122.820 0.049 0.000 1.969 117 A HA -0.127 4.087 4.320 -0.178 0.000 0.218 117 A C 1.596 179.267 177.584 0.144 0.000 1.169 117 A CA 1.121 53.219 52.037 0.102 0.000 0.635 117 A CB -0.109 18.943 19.000 0.086 0.000 0.810 117 A HN 0.116 nan 8.150 nan 0.000 0.445 118 N N -0.186 118.522 118.700 0.014 0.000 2.268 118 N HA 0.234 4.868 4.740 -0.178 0.000 0.204 118 N C 1.322 176.614 175.510 -0.364 0.000 1.124 118 N CA 0.737 53.673 53.050 -0.189 0.000 0.838 118 N CB 0.214 38.575 38.487 -0.212 0.000 0.994 118 N HN 0.444 nan 8.380 nan 0.000 0.489 119 A N 1.139 123.892 122.820 -0.110 0.000 2.019 119 A HA -0.122 4.092 4.320 -0.178 0.000 0.219 119 A C 1.936 179.488 177.584 -0.053 0.000 1.164 119 A CA 0.685 52.679 52.037 -0.073 0.000 0.644 119 A CB -0.852 18.153 19.000 0.008 0.000 0.805 119 A HN 0.626 nan 8.150 nan 0.000 0.449 120 W N 1.154 122.450 121.300 -0.006 0.000 2.392 120 W HA -0.114 4.542 4.660 -0.006 0.000 0.279 120 W C 1.079 177.595 176.519 -0.006 0.000 1.225 120 W CA 1.255 58.597 57.345 -0.006 0.000 1.233 120 W CB -0.523 28.933 29.460 -0.007 0.000 1.122 120 W HN 0.489 nan 8.180 nan 0.000 0.561 121 K N 1.926 121.855 120.400 -0.786 0.000 2.570 121 K HA 0.163 4.377 4.320 -0.178 0.000 0.210 121 K C 1.327 177.709 176.600 -0.363 0.000 1.048 121 K CA 0.715 56.577 56.287 -0.709 0.000 1.167 121 K CB -0.169 31.473 32.500 -1.430 0.000 0.892 121 K HN 0.022 nan 8.250 nan 0.000 0.480 122 S N -0.204 115.364 115.700 -0.219 0.000 2.446 122 S HA -0.007 4.357 4.470 -0.178 0.000 0.225 122 S C 0.503 175.058 174.600 -0.074 0.000 1.016 122 S CA 0.223 58.341 58.200 -0.137 0.000 0.943 122 S CB -0.109 63.035 63.200 -0.093 0.000 0.786 122 S HN 0.236 nan 8.310 nan 0.000 0.508 123 T N 2.527 117.055 114.554 -0.044 0.000 2.864 123 T HA 0.573 4.816 4.350 -0.178 0.000 0.299 123 T C -0.676 174.028 174.700 0.006 0.000 1.011 123 T CA -0.571 61.521 62.100 -0.013 0.000 0.975 123 T CB 1.333 70.195 68.868 -0.009 0.000 0.962 123 T HN 0.191 nan 8.240 nan 0.000 0.448 124 L N 2.814 124.063 121.223 0.043 0.000 2.379 124 L HA 0.790 5.024 4.340 -0.178 0.000 0.269 124 L C -0.029 176.859 176.870 0.030 0.000 1.084 124 L CA -0.964 53.920 54.840 0.073 0.000 0.802 124 L CB 1.436 43.603 42.059 0.179 0.000 1.175 124 L HN 0.323 nan 8.230 nan 0.000 0.448 125 V N 1.232 121.029 119.914 -0.195 0.000 2.823 125 V HA 0.987 5.001 4.120 -0.178 0.000 0.312 125 V C -0.149 175.340 176.094 -1.008 0.000 1.072 125 V CA 0.148 62.149 62.300 -0.498 0.000 0.937 125 V CB 1.844 33.490 31.823 -0.295 0.000 1.013 125 V HN 0.879 nan 8.190 nan 0.000 0.430 126 G N 3.654 111.419 108.800 -1.725 0.000 2.561 126 G HA2 0.661 4.515 3.960 -0.178 0.000 0.310 126 G HA3 0.661 4.515 3.960 -0.178 0.000 0.310 126 G C -1.684 172.387 174.900 -1.381 0.000 1.292 126 G CA -0.173 43.915 45.100 -1.687 0.000 0.811 126 G HN 1.498 nan 8.290 nan 0.000 0.482 127 H N -1.466 117.226 119.070 -0.632 0.000 2.930 127 H HA 0.837 5.285 4.556 -0.179 0.000 0.371 127 H C -1.863 173.617 175.328 0.252 0.000 1.169 127 H CA -0.923 55.026 56.048 -0.164 0.000 1.157 127 H CB 2.814 32.522 29.762 -0.090 0.000 1.789 127 H HN 0.394 nan 8.280 nan 0.000 0.547 128 D N 0.759 121.453 120.400 0.490 0.000 2.732 128 D HA 0.412 4.945 4.640 -0.178 0.000 0.229 128 D C -0.887 175.566 176.300 0.256 0.000 1.152 128 D CA -0.448 53.776 54.000 0.374 0.000 0.854 128 D CB 2.839 43.879 40.800 0.400 0.000 1.590 128 D HN 0.670 nan 8.370 nan 0.000 0.468 129 T N 1.989 116.587 114.554 0.074 0.000 2.812 129 T HA 0.504 4.747 4.350 -0.178 0.000 0.282 129 T C -0.604 174.077 174.700 -0.031 0.000 0.990 129 T CA -0.403 61.769 62.100 0.120 0.000 0.960 129 T CB 0.312 69.263 68.868 0.140 0.000 0.948 129 T HN 0.078 nan 8.240 nan 0.000 0.438 130 F N 2.239 122.376 119.950 0.311 0.000 2.450 130 F HA 0.653 5.073 4.527 -0.178 0.000 0.332 130 F C 1.140 177.203 175.800 0.437 0.000 1.093 130 F CA -0.719 57.488 58.000 0.346 0.000 1.003 130 F CB 1.895 41.078 39.000 0.304 0.000 1.151 130 F HN 0.528 nan 8.300 nan 0.000 0.474 131 T N -1.795 113.126 114.554 0.611 0.000 2.888 131 T HA 0.421 4.665 4.350 -0.178 0.000 0.288 131 T C 0.403 175.292 174.700 0.316 0.000 1.063 131 T CA -0.994 61.398 62.100 0.488 0.000 1.010 131 T CB 2.118 71.148 68.868 0.270 0.000 1.214 131 T HN 0.566 nan 8.240 nan 0.000 0.533 132 K N -0.139 120.262 120.400 0.002 0.000 2.361 132 K HA 0.229 4.442 4.320 -0.178 0.000 0.196 132 K C 0.731 177.357 176.600 0.043 0.000 1.039 132 K CA 0.373 56.509 56.287 -0.252 0.000 1.001 132 K CB 0.136 32.390 32.500 -0.410 0.000 0.795 132 K HN 0.603 nan 8.250 nan 0.000 0.495 133 V N -1.086 118.871 119.914 0.072 0.000 2.769 133 V HA 0.375 4.388 4.120 -0.178 0.000 0.312 133 V C -0.005 176.015 176.094 -0.122 0.000 1.058 133 V CA -1.395 60.890 62.300 -0.026 0.000 0.952 133 V CB 1.856 33.646 31.823 -0.055 0.000 1.019 133 V HN -0.054 nan 8.190 nan 0.000 0.445 134 K N 0.000 120.112 120.400 -0.480 0.000 2.780 134 K HA 0.000 4.213 4.320 -0.178 0.000 0.191 134 K CA 0.000 55.968 56.287 -0.531 0.000 0.838 134 K CB 0.000 32.135 32.500 -0.608 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543