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 2qov_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.183 176.117 0.110 0.000 1.063 2 I CA 0.000 61.353 61.300 0.089 0.000 1.566 2 I CB 0.000 38.032 38.000 0.054 0.000 1.214 3 Q N 3.130 123.033 119.800 0.171 0.000 1.770 3 Q HA -0.121 4.219 4.340 -0.000 0.000 0.062 3 Q C -0.663 175.393 176.000 0.094 0.000 1.307 3 Q CA 0.721 56.630 55.803 0.175 0.000 0.199 3 Q CB 0.323 29.212 28.738 0.251 0.000 4.790 3 Q HN 0.650 nan 8.270 nan 0.000 0.301 4 E N 1.540 121.787 120.200 0.078 0.000 2.468 4 E HA -0.123 4.227 4.350 -0.000 0.000 0.263 4 E C 0.755 177.380 176.600 0.042 0.000 1.192 4 E CA 0.752 57.181 56.400 0.048 0.000 1.016 4 E CB 0.167 29.891 29.700 0.041 0.000 0.980 4 E HN 0.571 nan 8.360 nan 0.000 0.467 5 Q N -1.161 118.656 119.800 0.028 0.000 1.669 5 Q HA -0.272 4.068 4.340 -0.000 0.000 0.383 5 Q C -0.211 175.802 176.000 0.021 0.000 0.879 5 Q CA 1.821 57.637 55.803 0.021 0.000 0.787 5 Q CB -2.156 26.595 28.738 0.022 0.000 3.896 5 Q HN 0.889 nan 8.270 nan 0.000 0.687 6 T N -0.539 114.026 114.554 0.018 0.000 0.541 6 T HA -0.099 4.251 4.350 -0.000 0.000 0.774 6 T C -0.233 174.472 174.700 0.009 0.000 0.992 6 T CA 0.838 62.946 62.100 0.014 0.000 4.077 6 T CB -0.383 68.497 68.868 0.020 0.000 2.303 6 T HN 0.476 nan 8.240 nan 0.000 0.398 7 M N 2.139 121.741 119.600 0.005 0.000 2.016 7 M HA 0.383 4.863 4.480 -0.000 0.000 0.315 7 M C -0.840 175.459 176.300 -0.002 0.000 0.930 7 M CA -0.779 54.521 55.300 0.001 0.000 0.899 7 M CB 0.534 33.133 32.600 -0.001 0.000 1.401 7 M HN 0.491 nan 8.290 nan 0.000 0.386 8 L N 3.225 124.447 121.223 -0.003 0.000 2.331 8 L HA 0.330 4.670 4.340 -0.000 0.000 0.278 8 L C 1.078 177.941 176.870 -0.011 0.000 1.106 8 L CA 0.226 55.062 54.840 -0.008 0.000 0.824 8 L CB -0.017 42.036 42.059 -0.010 0.000 1.142 8 L HN 0.488 nan 8.230 nan 0.000 0.443 9 N N 1.204 119.896 118.700 -0.015 0.000 2.240 9 N HA 0.243 4.983 4.740 -0.000 0.000 0.250 9 N C -0.531 174.975 175.510 -0.007 0.000 1.316 9 N CA -0.240 52.801 53.050 -0.014 0.000 0.894 9 N CB 0.538 39.013 38.487 -0.019 0.000 1.101 9 N HN 0.243 nan 8.380 nan 0.000 0.491 10 V N -0.774 119.145 119.914 0.008 0.000 2.667 10 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 10 V C 0.677 176.833 176.094 0.102 0.000 1.048 10 V CA -0.605 61.720 62.300 0.042 0.000 0.928 10 V CB 1.433 33.292 31.823 0.060 0.000 1.004 10 V HN 0.810 nan 8.190 nan 0.000 0.444 11 A N 1.869 124.756 122.820 0.111 0.000 2.508 11 A HA 0.437 4.757 4.320 -0.000 0.000 0.250 11 A C 0.307 177.931 177.584 0.067 0.000 1.208 11 A CA 0.367 52.491 52.037 0.144 0.000 0.960 11 A CB -0.098 18.897 19.000 -0.009 0.000 1.099 11 A HN 0.951 nan 8.150 nan 0.000 0.542 12 D N -1.159 119.281 120.400 0.067 0.000 2.654 12 D HA 0.450 5.090 4.640 -0.000 0.000 0.255 12 D C -0.577 175.813 176.300 0.151 0.000 1.101 12 D CA -0.799 53.128 54.000 -0.121 0.000 1.116 12 D CB 0.019 40.755 40.800 -0.107 0.000 1.348 12 D HN 0.029 nan 8.370 nan 0.000 0.609 13 N N -0.313 118.407 118.700 0.033 0.000 2.467 13 N HA 0.425 5.165 4.740 -0.000 0.000 0.262 13 N C -0.790 174.779 175.510 0.099 0.000 1.234 13 N CA 0.175 53.325 53.050 0.167 0.000 0.952 13 N CB 0.719 39.255 38.487 0.081 0.000 1.158 13 N HN 0.798 nan 8.380 nan 0.000 0.463 14 S N -0.508 115.248 115.700 0.094 0.000 3.465 14 S HA -0.042 4.428 4.470 -0.000 0.000 0.849 14 S C 0.716 175.341 174.600 0.042 0.000 1.200 14 S CA 0.172 58.401 58.200 0.049 0.000 0.947 14 S CB -1.556 61.661 63.200 0.028 0.000 0.609 14 S HN 1.955 nan 8.310 nan 0.000 0.300 15 G N 0.741 109.555 108.800 0.024 0.000 2.246 15 G HA2 0.199 4.159 3.960 -0.000 0.000 0.273 15 G HA3 0.199 4.159 3.960 -0.000 0.000 0.273 15 G C 0.744 175.656 174.900 0.019 0.000 1.055 15 G CA 0.841 45.950 45.100 0.015 0.000 0.851 15 G HN 2.345 nan 8.290 nan 0.000 0.500 16 A N -0.371 122.460 122.820 0.018 0.000 2.364 16 A HA 0.722 5.042 4.320 -0.000 0.000 0.258 16 A C 1.325 178.904 177.584 -0.008 0.000 1.131 16 A CA 1.137 53.177 52.037 0.006 0.000 0.800 16 A CB 0.191 19.181 19.000 -0.017 0.000 1.086 16 A HN 1.516 nan 8.150 nan 0.000 0.508 17 R N -2.022 118.465 120.500 -0.022 0.000 3.511 17 R HA -0.154 4.186 4.340 -0.000 0.000 0.611 17 R C -0.295 175.997 176.300 -0.013 0.000 0.244 17 R CA 0.906 56.992 56.100 -0.022 0.000 1.881 17 R CB -0.658 29.628 30.300 -0.023 0.000 0.917 17 R HN 0.936 nan 8.270 nan 0.000 0.604 18 R N -0.231 120.261 120.500 -0.013 0.000 2.442 18 R HA 0.019 4.359 4.340 -0.000 0.000 0.274 18 R C 0.072 176.368 176.300 -0.006 0.000 0.944 18 R CA 0.929 57.023 56.100 -0.009 0.000 1.097 18 R CB 0.020 30.315 30.300 -0.008 0.000 0.847 18 R HN 0.388 nan 8.270 nan 0.000 0.430 19 V N 2.375 122.286 119.914 -0.005 0.000 2.851 19 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 19 V C -0.476 175.617 176.094 -0.002 0.000 1.129 19 V CA -0.919 61.379 62.300 -0.004 0.000 0.932 19 V CB 2.018 33.837 31.823 -0.005 0.000 1.024 19 V HN 0.761 nan 8.190 nan 0.000 0.426 20 M N 4.678 124.278 119.600 -0.001 0.000 2.129 20 M HA 0.542 5.021 4.480 -0.000 0.000 0.348 20 M C -0.140 176.162 176.300 0.003 0.000 1.116 20 M CA -0.325 54.977 55.300 0.002 0.000 1.022 20 M CB 0.802 33.403 32.600 0.003 0.000 1.599 20 M HN 1.021 nan 8.290 nan 0.000 0.449 21 C N 7.263 126.567 119.300 0.007 0.000 2.499 21 C HA 0.400 4.860 4.460 -0.000 0.000 0.386 21 C C 1.195 176.192 174.990 0.012 0.000 1.293 21 C CA -0.538 58.486 59.018 0.009 0.000 1.884 21 C CB -1.163 26.586 27.740 0.015 0.000 2.509 21 C HN 1.037 nan 8.230 nan 0.000 0.566 22 I N 1.073 121.648 120.570 0.009 0.000 4.082 22 I HA 0.542 4.712 4.170 -0.000 0.000 0.337 22 I C -0.067 176.054 176.117 0.007 0.000 1.352 22 I CA -0.015 61.290 61.300 0.008 0.000 1.097 22 I CB -0.357 37.645 38.000 0.004 0.000 1.048 22 I HN 0.519 nan 8.210 nan 0.000 0.393 23 K N 0.651 121.057 120.400 0.009 0.000 2.580 23 K HA 0.395 4.715 4.320 -0.000 0.000 0.258 23 K C -1.454 175.152 176.600 0.011 0.000 0.936 23 K CA -0.333 55.957 56.287 0.005 0.000 0.852 23 K CB 2.300 34.799 32.500 -0.003 0.000 1.329 23 K HN -0.092 nan 8.250 nan 0.000 0.430 24 V N 6.103 126.025 119.914 0.013 0.000 2.313 24 V HA 0.235 4.355 4.120 -0.000 0.000 0.252 24 V C -0.025 176.076 176.094 0.011 0.000 1.112 24 V CA -0.606 61.706 62.300 0.021 0.000 0.984 24 V CB -0.451 31.387 31.823 0.026 0.000 1.157 24 V HN 0.527 nan 8.190 nan 0.000 0.493 25 L N 4.012 125.245 121.223 0.016 0.000 2.500 25 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 25 L C 1.112 177.995 176.870 0.023 0.000 1.149 25 L CA 0.417 55.266 54.840 0.015 0.000 0.897 25 L CB -0.266 41.805 42.059 0.021 0.000 1.178 25 L HN 0.707 nan 8.230 nan 0.000 0.473 26 G N 1.328 110.136 108.800 0.014 0.000 4.207 26 G HA2 0.419 4.379 3.960 -0.000 0.000 0.222 26 G HA3 0.419 4.379 3.960 -0.000 0.000 0.222 26 G C 0.066 174.971 174.900 0.008 0.000 0.850 26 G CA -0.023 45.087 45.100 0.017 0.000 1.149 26 G HN 1.216 nan 8.290 nan 0.000 0.751 27 G N -0.709 108.090 108.800 -0.001 0.000 2.343 27 G HA2 0.459 4.419 3.960 -0.000 0.000 0.465 27 G HA3 0.459 4.419 3.960 -0.000 0.000 0.465 27 G C -0.406 174.483 174.900 -0.018 0.000 1.282 27 G CA 0.326 45.424 45.100 -0.004 0.000 0.996 27 G HN 1.519 nan 8.290 nan 0.000 0.521 28 S N -0.173 115.522 115.700 -0.008 0.000 2.499 28 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 28 S C 1.243 175.865 174.600 0.037 0.000 1.257 28 S CA 0.790 58.969 58.200 -0.035 0.000 1.050 28 S CB -0.135 63.075 63.200 0.017 0.000 0.937 28 S HN 1.331 nan 8.310 nan 0.000 0.490 29 H N 0.947 119.998 119.070 -0.031 0.000 3.612 29 H HA -0.164 4.392 4.556 -0.000 0.000 0.212 29 H C 0.600 175.883 175.328 -0.075 0.000 1.041 29 H CA 1.215 57.235 56.048 -0.047 0.000 1.205 29 H CB -0.960 28.775 29.762 -0.045 0.000 1.159 29 H HN 0.711 nan 8.280 nan 0.000 0.323 30 R N 2.502 123.011 120.500 0.015 0.000 3.252 30 R HA -0.122 4.218 4.340 -0.000 0.000 0.333 30 R C 1.302 177.542 176.300 -0.101 0.000 0.722 30 R CA 0.106 56.184 56.100 -0.036 0.000 1.078 30 R CB 0.240 30.527 30.300 -0.021 0.000 0.898 30 R HN 0.190 nan 8.270 nan 0.000 0.379 31 R N 3.272 123.633 120.500 -0.232 0.000 2.235 31 R HA -0.222 4.118 4.340 -0.000 0.000 0.222 31 R C 0.529 176.561 176.300 -0.446 0.000 1.095 31 R CA 1.985 57.768 56.100 -0.529 0.000 0.863 31 R CB -0.799 28.859 30.300 -1.070 0.000 0.824 31 R HN 0.535 nan 8.270 nan 0.000 0.432 32 Y N -1.998 118.322 120.300 0.033 0.000 2.853 32 Y HA 0.693 5.243 4.550 -0.000 0.000 0.332 32 Y C -0.251 175.667 175.900 0.031 0.000 1.229 32 Y CA -1.334 56.784 58.100 0.030 0.000 1.177 32 Y CB 0.621 39.098 38.460 0.028 0.000 1.435 32 Y HN 0.326 nan 8.280 nan 0.000 0.659 33 A N -0.655 122.302 122.820 0.230 0.000 2.518 33 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 33 A C -0.479 177.174 177.584 0.116 0.000 1.052 33 A CA 0.108 52.226 52.037 0.135 0.000 0.824 33 A CB 0.546 19.601 19.000 0.092 0.000 1.325 33 A HN 1.107 nan 8.150 nan 0.000 0.394 34 G N 0.143 109.007 108.800 0.106 0.000 3.340 34 G HA2 0.769 4.729 3.960 -0.000 0.000 0.176 34 G HA3 0.769 4.729 3.960 -0.000 0.000 0.176 34 G C 1.177 176.131 174.900 0.091 0.000 1.103 34 G CA 0.830 45.985 45.100 0.092 0.000 0.779 34 G HN 2.199 nan 8.290 nan 0.000 0.673 35 V N -1.381 118.594 119.914 0.103 0.000 0.676 35 V HA -0.173 3.947 4.120 -0.000 0.000 0.092 35 V C 1.222 177.377 176.094 0.102 0.000 1.105 35 V CA 2.403 64.771 62.300 0.113 0.000 3.165 35 V CB -1.684 30.201 31.823 0.103 0.000 0.372 35 V HN 2.511 nan 8.190 nan 0.000 0.345 36 G N 1.940 110.803 108.800 0.105 0.000 4.193 36 G HA2 0.548 4.508 3.960 -0.000 0.000 0.265 36 G HA3 0.548 4.508 3.960 -0.000 0.000 0.265 36 G C -1.144 173.850 174.900 0.157 0.000 3.257 36 G CA 0.162 45.325 45.100 0.104 0.000 0.596 36 G HN 0.860 nan 8.290 nan 0.000 0.281 37 D N 1.701 122.166 120.400 0.107 0.000 2.350 37 D HA 0.438 5.078 4.640 -0.000 0.000 0.238 37 D C 1.215 177.555 176.300 0.067 0.000 0.989 37 D CA -0.652 53.426 54.000 0.130 0.000 0.921 37 D CB 2.152 43.014 40.800 0.104 0.000 1.297 37 D HN 0.349 nan 8.370 nan 0.000 0.490 38 I N -1.397 119.226 120.570 0.088 0.000 2.892 38 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 38 I C -0.349 175.782 176.117 0.022 0.000 1.205 38 I CA 0.247 61.567 61.300 0.033 0.000 1.409 38 I CB 0.021 38.061 38.000 0.066 0.000 1.367 38 I HN 0.192 nan 8.210 nan 0.000 0.597 39 I N 3.221 123.792 120.570 0.001 0.000 2.710 39 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 39 I C -0.327 175.789 176.117 -0.002 0.000 1.318 39 I CA -0.861 60.442 61.300 0.005 0.000 1.045 39 I CB 1.907 39.911 38.000 0.006 0.000 1.307 39 I HN 0.593 nan 8.210 nan 0.000 0.424 40 K N 5.431 125.832 120.400 0.002 0.000 2.338 40 K HA 0.530 4.850 4.320 -0.000 0.000 0.290 40 K C -0.757 175.842 176.600 -0.001 0.000 1.069 40 K CA 0.235 56.522 56.287 -0.001 0.000 0.941 40 K CB 0.368 32.868 32.500 0.000 0.000 1.023 40 K HN 0.573 nan 8.250 nan 0.000 0.477 41 I N 1.562 122.129 120.570 -0.005 0.000 3.002 41 I HA 0.443 4.613 4.170 -0.000 0.000 0.310 41 I C -0.934 175.181 176.117 -0.004 0.000 1.087 41 I CA -0.380 60.917 61.300 -0.004 0.000 1.017 41 I CB 2.455 40.450 38.000 -0.008 0.000 1.226 41 I HN 0.432 nan 8.210 nan 0.000 0.443 42 T N 6.251 120.803 114.554 -0.003 0.000 2.892 42 T HA 0.474 4.824 4.350 -0.000 0.000 0.311 42 T C -0.110 174.588 174.700 -0.003 0.000 1.033 42 T CA -0.278 61.820 62.100 -0.003 0.000 0.991 42 T CB 0.311 69.179 68.868 -0.001 0.000 0.981 42 T HN 0.319 nan 8.240 nan 0.000 0.457 43 I N 4.331 124.899 120.570 -0.004 0.000 3.209 43 I HA -0.096 4.074 4.170 -0.000 0.000 0.288 43 I C 1.705 177.820 176.117 -0.003 0.000 1.182 43 I CA 0.192 61.490 61.300 -0.003 0.000 1.472 43 I CB 0.151 38.150 38.000 -0.003 0.000 1.515 43 I HN 0.454 nan 8.210 nan 0.000 0.646 44 K N 4.305 124.703 120.400 -0.003 0.000 2.098 44 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 44 K C 1.639 178.237 176.600 -0.004 0.000 1.051 44 K CA 1.027 57.312 56.287 -0.003 0.000 0.957 44 K CB 0.225 32.723 32.500 -0.002 0.000 0.738 44 K HN 0.530 nan 8.250 nan 0.000 0.447 45 E N 0.398 120.595 120.200 -0.005 0.000 2.057 45 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 45 E C 0.573 177.170 176.600 -0.006 0.000 0.969 45 E CA 0.618 57.015 56.400 -0.006 0.000 0.812 45 E CB -0.102 29.592 29.700 -0.009 0.000 0.777 45 E HN 0.203 nan 8.360 nan 0.000 0.455 46 A N 0.654 123.471 122.820 -0.004 0.000 6.131 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.421 46 A C 0.084 177.666 177.584 -0.003 0.000 1.585 46 A CA 0.817 52.853 52.037 -0.002 0.000 0.641 46 A CB -1.291 17.708 19.000 -0.002 0.000 2.282 46 A HN 0.267 nan 8.150 nan 0.000 0.449 47 I N 1.300 121.870 120.570 -0.000 0.000 2.822 47 I HA 0.438 4.608 4.170 -0.000 0.000 0.312 47 I C -0.674 175.442 176.117 -0.002 0.000 1.011 47 I CA -2.015 59.284 61.300 -0.002 0.000 1.105 47 I CB 1.951 39.954 38.000 0.004 0.000 1.291 47 I HN 0.721 nan 8.210 nan 0.000 0.474 48 P HA -0.136 nan 4.420 nan 0.000 0.216 48 P C 0.478 177.778 177.300 -0.001 0.000 1.150 48 P CA 1.686 64.784 63.100 -0.003 0.000 0.843 48 P CB 0.440 32.137 31.700 -0.005 0.000 0.787 49 R N -1.702 118.799 120.500 0.002 0.000 2.314 49 R HA 0.466 4.806 4.340 -0.000 0.000 0.121 49 R C 1.222 177.526 176.300 0.006 0.000 1.756 49 R CA 0.182 56.284 56.100 0.003 0.000 1.493 49 R CB -0.951 29.352 30.300 0.004 0.000 1.271 49 R HN 0.125 nan 8.270 nan 0.000 0.460 50 G N 1.320 110.126 108.800 0.010 0.000 2.601 50 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 50 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 50 G C -0.118 174.787 174.900 0.009 0.000 1.289 50 G CA 0.591 45.699 45.100 0.014 0.000 0.920 50 G HN 0.383 nan 8.290 nan 0.000 0.571 51 K N -0.496 119.910 120.400 0.009 0.000 2.537 51 K HA 0.506 4.826 4.320 -0.000 0.000 0.206 51 K C -0.173 176.429 176.600 0.002 0.000 1.041 51 K CA 0.569 56.859 56.287 0.004 0.000 1.090 51 K CB 0.121 32.623 32.500 0.002 0.000 0.833 51 K HN 1.290 nan 8.250 nan 0.000 0.493 52 V N -0.399 119.517 119.914 0.003 0.000 2.775 52 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 52 V C -0.848 175.247 176.094 0.002 0.000 1.226 52 V CA -1.306 60.995 62.300 0.001 0.000 0.934 52 V CB 1.056 32.879 31.823 0.000 0.000 1.056 52 V HN 0.188 nan 8.190 nan 0.000 0.436 53 K N 3.296 123.696 120.400 0.000 0.000 2.240 53 K HA 0.676 4.996 4.320 -0.000 0.000 0.237 53 K C -0.003 176.597 176.600 -0.001 0.000 1.027 53 K CA -1.023 55.264 56.287 -0.000 0.000 0.937 53 K CB 1.025 33.525 32.500 -0.000 0.000 1.171 53 K HN 0.657 nan 8.250 nan 0.000 0.479 54 K N -0.532 119.867 120.400 -0.001 0.000 2.234 54 K HA 0.099 4.418 4.320 -0.000 0.000 0.251 54 K C 0.966 177.565 176.600 -0.002 0.000 1.011 54 K CA 0.660 56.945 56.287 -0.002 0.000 0.889 54 K CB -0.493 32.005 32.500 -0.002 0.000 1.011 54 K HN 0.971 nan 8.250 nan 0.000 0.505 55 G N 0.038 108.836 108.800 -0.002 0.000 2.435 55 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.245 55 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.245 55 G C -0.186 174.713 174.900 -0.002 0.000 1.073 55 G CA 0.588 45.687 45.100 -0.002 0.000 0.638 55 G HN 0.775 nan 8.290 nan 0.000 0.521 56 D N 0.870 121.269 120.400 -0.002 0.000 2.571 56 D HA 0.311 4.951 4.640 -0.000 0.000 0.231 56 D C 0.576 176.874 176.300 -0.004 0.000 1.133 56 D CA 0.805 54.803 54.000 -0.003 0.000 0.862 56 D CB 1.366 42.165 40.800 -0.003 0.000 1.179 56 D HN 0.287 nan 8.370 nan 0.000 0.474 57 V N 3.985 123.897 119.914 -0.004 0.000 2.513 57 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 57 V C 0.495 176.585 176.094 -0.006 0.000 1.035 57 V CA -0.602 61.695 62.300 -0.004 0.000 0.889 57 V CB 1.484 33.305 31.823 -0.003 0.000 0.988 57 V HN 0.477 nan 8.190 nan 0.000 0.440 58 L N 2.051 123.270 121.223 -0.007 0.000 3.041 58 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 58 L C -1.301 175.561 176.870 -0.012 0.000 1.051 58 L CA -1.268 53.566 54.840 -0.010 0.000 0.957 58 L CB 2.219 44.270 42.059 -0.013 0.000 1.538 58 L HN 0.601 nan 8.230 nan 0.000 0.393 59 K N 0.823 121.214 120.400 -0.015 0.000 2.139 59 K HA 0.980 5.300 4.320 -0.000 0.000 0.243 59 K C -0.825 175.752 176.600 -0.038 0.000 0.983 59 K CA -0.503 55.773 56.287 -0.019 0.000 0.890 59 K CB 2.075 34.569 32.500 -0.010 0.000 1.090 59 K HN 0.953 nan 8.250 nan 0.000 0.445 60 A N 0.414 123.205 122.820 -0.049 0.000 2.582 60 A HA 0.414 4.734 4.320 -0.000 0.000 0.297 60 A C -1.049 176.472 177.584 -0.104 0.000 1.059 60 A CA -0.943 51.043 52.037 -0.085 0.000 0.705 60 A CB 1.259 20.219 19.000 -0.067 0.000 1.279 60 A HN 0.653 nan 8.150 nan 0.000 0.404 61 V N 1.020 120.820 119.914 -0.190 0.000 2.432 61 V HA 0.686 4.805 4.120 -0.000 0.000 0.275 61 V C 0.559 176.571 176.094 -0.137 0.000 1.043 61 V CA -0.691 61.486 62.300 -0.205 0.000 0.925 61 V CB 0.563 32.082 31.823 -0.507 0.000 0.985 61 V HN 0.873 nan 8.190 nan 0.000 0.466 62 V N 4.373 124.249 119.914 -0.062 0.000 3.432 62 V HA 0.207 4.327 4.120 -0.000 0.000 0.304 62 V C 1.090 177.151 176.094 -0.055 0.000 1.107 62 V CA 0.508 62.783 62.300 -0.043 0.000 1.153 62 V CB 1.008 32.832 31.823 0.002 0.000 1.072 62 V HN 0.861 nan 8.190 nan 0.000 0.485 63 V N 0.960 120.828 119.914 -0.077 0.000 3.629 63 V HA 0.223 4.343 4.120 -0.000 0.000 0.194 63 V C 0.476 176.448 176.094 -0.204 0.000 1.343 63 V CA -0.058 62.173 62.300 -0.114 0.000 1.292 63 V CB 0.251 31.980 31.823 -0.156 0.000 1.287 63 V HN 0.723 nan 8.190 nan 0.000 0.554 64 R N 2.030 122.319 120.500 -0.352 0.000 2.278 64 R HA 0.452 4.792 4.340 -0.000 0.000 0.322 64 R C -0.084 176.163 176.300 -0.088 0.000 1.058 64 R CA 0.190 55.885 56.100 -0.675 0.000 0.991 64 R CB 1.104 30.754 30.300 -1.083 0.000 1.140 64 R HN 0.476 nan 8.270 nan 0.000 0.518 65 T N 0.196 114.869 114.554 0.199 0.000 2.737 65 T HA 0.091 4.441 4.350 -0.000 0.000 0.296 65 T C 1.211 176.065 174.700 0.257 0.000 0.922 65 T CA -0.559 61.653 62.100 0.187 0.000 1.079 65 T CB 0.874 69.834 68.868 0.153 0.000 0.892 65 T HN 0.562 nan 8.240 nan 0.000 0.514 66 K N 3.342 123.835 120.400 0.156 0.000 2.281 66 K HA -0.106 4.213 4.320 -0.000 0.000 0.203 66 K C 2.154 178.801 176.600 0.077 0.000 1.046 66 K CA 1.076 57.439 56.287 0.127 0.000 0.938 66 K CB 0.002 32.542 32.500 0.067 0.000 0.737 66 K HN 0.510 nan 8.250 nan 0.000 0.458 67 K N -0.019 120.417 120.400 0.059 0.000 1.991 67 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 67 K C 0.599 177.208 176.600 0.015 0.000 1.045 67 K CA 1.770 58.069 56.287 0.021 0.000 0.937 67 K CB -0.188 32.316 32.500 0.006 0.000 0.720 67 K HN 0.338 nan 8.250 nan 0.000 0.438 68 G N -0.987 107.837 108.800 0.040 0.000 2.355 68 G HA2 0.074 4.034 3.960 -0.000 0.000 0.619 68 G HA3 0.074 4.034 3.960 -0.000 0.000 0.619 68 G C -1.596 173.314 174.900 0.016 0.000 1.337 68 G CA -0.451 44.644 45.100 -0.009 0.000 0.993 68 G HN 0.154 nan 8.290 nan 0.000 0.599 69 V N 0.065 119.971 119.914 -0.013 0.000 3.012 69 V HA 0.948 5.068 4.120 -0.000 0.000 0.307 69 V C 0.121 176.209 176.094 -0.010 0.000 1.166 69 V CA -0.393 61.916 62.300 0.014 0.000 0.974 69 V CB 2.132 33.989 31.823 0.056 0.000 1.040 69 V HN 1.545 nan 8.190 nan 0.000 0.428 70 R N 2.128 122.630 120.500 0.003 0.000 2.870 70 R HA 0.892 5.232 4.340 -0.000 0.000 0.262 70 R C -1.255 175.048 176.300 0.006 0.000 1.112 70 R CA -1.152 54.946 56.100 -0.004 0.000 0.976 70 R CB 1.902 32.196 30.300 -0.010 0.000 1.261 70 R HN 0.478 nan 8.270 nan 0.000 0.453 71 R N -0.906 119.596 120.500 0.002 0.000 2.752 71 R HA 0.338 4.678 4.340 -0.000 0.000 0.271 71 R C -2.249 174.053 176.300 0.003 0.000 1.026 71 R CA -2.218 53.886 56.100 0.006 0.000 0.901 71 R CB 1.169 31.474 30.300 0.008 0.000 1.243 71 R HN 0.471 nan 8.270 nan 0.000 0.463 72 P HA -0.357 nan 4.420 nan 0.000 0.223 72 P C 0.772 178.072 177.300 0.000 0.000 0.913 72 P CA 2.411 65.512 63.100 0.002 0.000 1.058 72 P CB -0.167 31.534 31.700 0.003 0.000 0.714 73 D N -1.375 119.024 120.400 -0.001 0.000 2.292 73 D HA -0.218 4.422 4.640 -0.000 0.000 0.205 73 D C 1.559 177.856 176.300 -0.004 0.000 0.994 73 D CA 2.085 56.083 54.000 -0.003 0.000 0.897 73 D CB -0.871 39.927 40.800 -0.004 0.000 0.907 73 D HN 0.480 nan 8.370 nan 0.000 0.467 74 G N 0.121 108.918 108.800 -0.005 0.000 2.284 74 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.230 74 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.230 74 G C 0.441 175.334 174.900 -0.011 0.000 1.021 74 G CA 0.788 45.884 45.100 -0.006 0.000 0.619 74 G HN 1.015 nan 8.290 nan 0.000 0.510 75 S N 0.103 115.794 115.700 -0.014 0.000 2.563 75 S HA 0.532 5.002 4.470 -0.000 0.000 0.284 75 S C 0.243 174.826 174.600 -0.028 0.000 1.331 75 S CA 0.401 58.589 58.200 -0.021 0.000 1.047 75 S CB 1.832 65.020 63.200 -0.021 0.000 0.859 75 S HN 1.371 nan 8.310 nan 0.000 0.514 76 V N 3.235 123.125 119.914 -0.040 0.000 3.001 76 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 76 V C -0.197 175.841 176.094 -0.093 0.000 1.099 76 V CA -0.990 61.276 62.300 -0.055 0.000 0.989 76 V CB 1.657 33.452 31.823 -0.048 0.000 1.040 76 V HN 0.947 nan 8.190 nan 0.000 0.434 77 I N 3.221 123.709 120.570 -0.137 0.000 2.545 77 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 77 I C -0.467 175.426 176.117 -0.373 0.000 1.040 77 I CA -0.654 60.495 61.300 -0.251 0.000 1.068 77 I CB 1.999 39.835 38.000 -0.273 0.000 1.251 77 I HN 0.724 nan 8.210 nan 0.000 0.424 78 R N 4.763 124.988 120.500 -0.458 0.000 2.508 78 R HA 0.493 4.833 4.340 -0.000 0.000 0.283 78 R C -1.958 174.118 176.300 -0.373 0.000 1.120 78 R CA -0.697 55.150 56.100 -0.421 0.000 0.958 78 R CB 0.775 30.985 30.300 -0.151 0.000 1.215 78 R HN 0.283 nan 8.270 nan 0.000 0.427 79 F N 1.818 121.772 119.950 0.006 0.000 2.420 79 F HA 0.201 4.728 4.527 -0.000 0.000 0.352 79 F C 0.718 176.520 175.800 0.003 0.000 1.108 79 F CA -1.450 56.553 58.000 0.006 0.000 1.162 79 F CB 0.701 39.708 39.000 0.010 0.000 1.118 79 F HN 0.521 nan 8.300 nan 0.000 0.510 80 D N 0.982 121.479 120.400 0.161 0.000 2.767 80 D HA 0.390 5.030 4.640 -0.000 0.000 0.231 80 D C 0.289 176.643 176.300 0.090 0.000 1.105 80 D CA -0.234 53.823 54.000 0.095 0.000 1.024 80 D CB -0.071 40.761 40.800 0.054 0.000 1.123 80 D HN 0.824 nan 8.370 nan 0.000 0.470 81 G N 0.948 109.812 108.800 0.107 0.000 1.930 81 G HA2 0.011 3.971 3.960 -0.000 0.000 0.286 81 G HA3 0.011 3.971 3.960 -0.000 0.000 0.286 81 G C -0.708 174.211 174.900 0.033 0.000 2.113 81 G CA -1.035 44.098 45.100 0.056 0.000 0.875 81 G HN 0.122 nan 8.290 nan 0.000 0.543 82 N N 0.254 118.967 118.700 0.022 0.000 2.381 82 N HA 0.595 5.335 4.740 -0.000 0.000 0.241 82 N C 0.388 175.877 175.510 -0.035 0.000 1.279 82 N CA 1.238 54.288 53.050 -0.000 0.000 0.896 82 N CB 1.739 40.230 38.487 0.008 0.000 1.118 82 N HN 1.279 nan 8.380 nan 0.000 0.438 83 A N -0.450 122.334 122.820 -0.059 0.000 2.567 83 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 83 A C -0.844 176.696 177.584 -0.073 0.000 1.048 83 A CA -0.745 51.252 52.037 -0.066 0.000 0.661 83 A CB 0.309 19.255 19.000 -0.089 0.000 1.288 83 A HN 0.908 nan 8.150 nan 0.000 0.424 84 C N -1.277 117.988 119.300 -0.059 0.000 3.316 84 C HA 0.918 5.378 4.460 -0.000 0.000 0.360 84 C C -1.258 173.690 174.990 -0.070 0.000 1.560 84 C CA -0.655 58.322 59.018 -0.069 0.000 1.229 84 C CB 0.966 28.673 27.740 -0.054 0.000 1.823 84 C HN 1.310 nan 8.230 nan 0.000 0.440 85 V N 2.317 122.173 119.914 -0.097 0.000 2.419 85 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 85 V C -0.075 175.956 176.094 -0.105 0.000 1.017 85 V CA -0.222 62.016 62.300 -0.103 0.000 0.844 85 V CB 1.251 32.989 31.823 -0.142 0.000 1.011 85 V HN 0.862 nan 8.190 nan 0.000 0.429 86 L N 5.349 126.531 121.223 -0.069 0.000 2.565 86 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 86 L C -0.034 176.794 176.870 -0.070 0.000 1.137 86 L CA 0.181 54.985 54.840 -0.060 0.000 0.915 86 L CB -0.500 41.539 42.059 -0.033 0.000 1.232 86 L HN 0.637 nan 8.230 nan 0.000 0.473 87 L N 1.411 122.583 121.223 -0.085 0.000 2.334 87 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 87 L C 0.235 177.076 176.870 -0.048 0.000 1.036 87 L CA -0.645 54.147 54.840 -0.080 0.000 0.807 87 L CB 1.401 43.387 42.059 -0.122 0.000 1.231 87 L HN 0.695 nan 8.230 nan 0.000 0.438 88 N N 2.510 121.190 118.700 -0.034 0.000 2.294 88 N HA -0.150 4.590 4.740 -0.000 0.000 0.263 88 N C 0.615 176.118 175.510 -0.012 0.000 1.281 88 N CA 0.472 53.511 53.050 -0.018 0.000 0.846 88 N CB 0.437 38.917 38.487 -0.012 0.000 1.061 88 N HN 1.007 nan 8.380 nan 0.000 0.478 89 N N 3.496 122.191 118.700 -0.009 0.000 2.006 89 N HA -0.267 4.473 4.740 -0.000 0.000 0.193 89 N C 0.967 176.480 175.510 0.005 0.000 1.090 89 N CA 1.541 54.589 53.050 -0.003 0.000 0.883 89 N CB -0.146 38.340 38.487 -0.002 0.000 1.063 89 N HN 0.710 nan 8.380 nan 0.000 0.430 90 N N -0.131 118.572 118.700 0.005 0.000 2.659 90 N HA -0.094 4.646 4.740 -0.000 0.000 0.194 90 N C 0.309 175.825 175.510 0.011 0.000 1.140 90 N CA 0.948 54.002 53.050 0.008 0.000 0.936 90 N CB -0.088 38.401 38.487 0.005 0.000 0.970 90 N HN 0.158 nan 8.380 nan 0.000 0.449 91 S N -1.015 114.692 115.700 0.011 0.000 2.817 91 S HA 0.085 4.555 4.470 -0.000 0.000 0.262 91 S C -0.398 174.215 174.600 0.022 0.000 1.051 91 S CA -0.504 57.705 58.200 0.015 0.000 1.185 91 S CB 1.162 64.368 63.200 0.008 0.000 1.152 91 S HN 0.218 nan 8.310 nan 0.000 0.653 92 E N 1.254 121.467 120.200 0.023 0.000 4.788 92 E HA -0.179 4.170 4.350 -0.000 0.000 0.194 92 E C -0.546 176.060 176.600 0.011 0.000 1.477 92 E CA 0.808 57.227 56.400 0.032 0.000 2.443 92 E CB -0.888 28.864 29.700 0.087 0.000 2.075 92 E HN 0.314 nan 8.360 nan 0.000 0.466 93 Q N -1.665 118.143 119.800 0.014 0.000 3.246 93 Q HA -0.131 4.209 4.340 -0.000 0.000 0.025 93 Q C -2.322 173.647 176.000 -0.052 0.000 1.717 93 Q CA 1.208 57.006 55.803 -0.009 0.000 0.236 93 Q CB -1.756 26.993 28.738 0.017 0.000 0.610 93 Q HN 0.510 nan 8.270 nan 0.000 0.322 94 P HA -0.030 nan 4.420 nan 0.000 0.261 94 P C 0.673 177.939 177.300 -0.057 0.000 1.183 94 P CA 0.110 63.161 63.100 -0.081 0.000 0.761 94 P CB 0.335 31.980 31.700 -0.091 0.000 0.785 95 I N 3.228 123.766 120.570 -0.053 0.000 2.928 95 I HA 0.069 4.239 4.170 -0.000 0.000 0.266 95 I C 1.217 177.312 176.117 -0.036 0.000 1.234 95 I CA 0.934 62.212 61.300 -0.037 0.000 1.483 95 I CB -0.479 37.503 38.000 -0.029 0.000 1.097 95 I HN 0.427 nan 8.210 nan 0.000 0.455 96 G N -1.469 107.300 108.800 -0.052 0.000 2.795 96 G HA2 0.468 4.428 3.960 -0.000 0.000 0.267 96 G HA3 0.468 4.428 3.960 -0.000 0.000 0.267 96 G C 0.475 175.329 174.900 -0.076 0.000 1.362 96 G CA 0.468 45.535 45.100 -0.056 0.000 1.048 96 G HN 0.243 nan 8.290 nan 0.000 0.547 97 T N -1.618 112.880 114.554 -0.093 0.000 3.478 97 T HA 0.258 4.608 4.350 -0.000 0.000 0.223 97 T C 0.653 175.252 174.700 -0.168 0.000 0.958 97 T CA -0.444 61.596 62.100 -0.101 0.000 1.324 97 T CB 0.045 68.875 68.868 -0.065 0.000 1.262 97 T HN 0.230 nan 8.240 nan 0.000 0.379 98 R N 1.838 122.213 120.500 -0.208 0.000 2.404 98 R HA 0.417 4.757 4.340 -0.000 0.000 0.315 98 R C -0.932 174.945 176.300 -0.706 0.000 1.032 98 R CA -0.290 55.610 56.100 -0.333 0.000 0.992 98 R CB -0.419 29.740 30.300 -0.234 0.000 0.959 98 R HN 0.359 nan 8.270 nan 0.000 0.428 99 I N 4.417 124.653 120.570 -0.557 0.000 2.428 99 I HA 0.296 4.466 4.170 -0.000 0.000 0.296 99 I C 0.130 175.889 176.117 -0.598 0.000 0.985 99 I CA -0.493 60.447 61.300 -0.600 0.000 1.260 99 I CB 0.569 38.404 38.000 -0.275 0.000 1.389 99 I HN 0.345 nan 8.210 nan 0.000 0.484 100 F N 2.966 122.892 119.950 -0.041 0.000 2.497 100 F HA 0.773 5.300 4.527 -0.000 0.000 0.331 100 F C 0.991 176.758 175.800 -0.054 0.000 1.060 100 F CA -0.767 57.209 58.000 -0.039 0.000 0.989 100 F CB 0.942 39.919 39.000 -0.037 0.000 1.245 100 F HN 0.679 nan 8.300 nan 0.000 0.486 101 G N 1.619 110.511 108.800 0.153 0.000 2.825 101 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.684 101 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.684 101 G C -2.982 171.919 174.900 0.002 0.000 1.528 101 G CA -1.326 43.802 45.100 0.046 0.000 0.963 101 G HN 0.525 nan 8.290 nan 0.000 0.577 102 P HA 0.470 nan 4.420 nan 0.000 0.272 102 P C 0.778 178.065 177.300 -0.022 0.000 1.240 102 P CA 0.394 63.517 63.100 0.039 0.000 0.791 102 P CB 1.261 33.046 31.700 0.142 0.000 0.978 103 V N -1.534 118.403 119.914 0.039 0.000 4.247 103 V HA 0.814 4.934 4.120 -0.000 0.000 0.284 103 V C -0.131 176.051 176.094 0.146 0.000 1.349 103 V CA -0.472 61.846 62.300 0.030 0.000 0.885 103 V CB 0.655 32.491 31.823 0.022 0.000 1.296 103 V HN 0.694 nan 8.190 nan 0.000 0.458 104 T N -0.515 114.116 114.554 0.128 0.000 2.956 104 T HA 0.451 4.801 4.350 -0.000 0.000 0.312 104 T C 0.468 175.229 174.700 0.101 0.000 1.151 104 T CA -0.531 61.661 62.100 0.154 0.000 1.024 104 T CB 1.929 70.918 68.868 0.200 0.000 1.140 104 T HN 0.954 nan 8.240 nan 0.000 0.473 105 R N 0.996 121.545 120.500 0.082 0.000 2.355 105 R HA -0.105 4.235 4.340 -0.000 0.000 0.219 105 R C 0.533 176.868 176.300 0.058 0.000 1.107 105 R CA 1.141 57.277 56.100 0.059 0.000 1.021 105 R CB -0.666 29.660 30.300 0.044 0.000 0.852 105 R HN 0.618 nan 8.270 nan 0.000 0.475 106 E N 1.318 121.562 120.200 0.074 0.000 2.047 106 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 106 E C 1.647 178.295 176.600 0.080 0.000 0.987 106 E CA 0.914 57.357 56.400 0.071 0.000 0.799 106 E CB -0.317 29.435 29.700 0.087 0.000 0.752 106 E HN 0.227 nan 8.360 nan 0.000 0.449 107 L N 1.007 122.297 121.223 0.111 0.000 2.633 107 L HA -0.040 4.300 4.340 -0.000 0.000 0.235 107 L C 1.844 178.781 176.870 0.112 0.000 1.163 107 L CA 0.818 55.755 54.840 0.161 0.000 0.859 107 L CB -0.850 41.316 42.059 0.178 0.000 0.973 107 L HN 0.069 nan 8.230 nan 0.000 0.451 108 R N 0.631 121.168 120.500 0.063 0.000 2.357 108 R HA -0.016 4.324 4.340 -0.000 0.000 0.202 108 R C 0.885 177.189 176.300 0.007 0.000 1.047 108 R CA 0.530 56.652 56.100 0.037 0.000 1.034 108 R CB -0.565 29.751 30.300 0.027 0.000 0.875 108 R HN 0.423 nan 8.270 nan 0.000 0.473 109 S N 0.397 116.083 115.700 -0.022 0.000 2.573 109 S HA -0.061 4.409 4.470 -0.000 0.000 0.297 109 S C 0.393 174.940 174.600 -0.087 0.000 1.280 109 S CA -0.259 57.885 58.200 -0.094 0.000 1.061 109 S CB 1.064 64.130 63.200 -0.223 0.000 0.812 109 S HN 0.455 nan 8.310 nan 0.000 0.500 110 E N 1.663 121.816 120.200 -0.078 0.000 2.526 110 E HA -0.088 4.262 4.350 -0.000 0.000 0.206 110 E C 1.379 177.940 176.600 -0.064 0.000 1.139 110 E CA 0.695 57.064 56.400 -0.053 0.000 0.913 110 E CB 0.067 29.741 29.700 -0.044 0.000 0.868 110 E HN 0.648 nan 8.360 nan 0.000 0.564 111 K N -0.873 119.451 120.400 -0.127 0.000 2.267 111 K HA 0.066 4.386 4.320 -0.000 0.000 0.213 111 K C 1.592 178.229 176.600 0.061 0.000 1.060 111 K CA 0.531 56.742 56.287 -0.126 0.000 0.935 111 K CB -0.607 31.674 32.500 -0.365 0.000 1.096 111 K HN 0.183 nan 8.250 nan 0.000 0.468 112 F N 2.241 122.189 119.950 -0.005 0.000 2.748 112 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 112 F C 2.340 178.134 175.800 -0.010 0.000 1.154 112 F CA -0.299 57.696 58.000 -0.008 0.000 1.446 112 F CB -0.313 38.683 39.000 -0.006 0.000 1.112 112 F HN -0.141 nan 8.300 nan 0.000 0.584 113 M N 0.822 120.509 119.600 0.146 0.000 2.186 113 M HA -0.381 4.099 4.480 -0.000 0.000 0.249 113 M C 2.321 178.661 176.300 0.066 0.000 1.081 113 M CA 2.107 57.456 55.300 0.080 0.000 1.072 113 M CB -0.936 31.688 32.600 0.040 0.000 1.318 113 M HN 0.085 nan 8.290 nan 0.000 0.405 114 K N 0.641 121.080 120.400 0.065 0.000 2.163 114 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 114 K C 1.499 178.106 176.600 0.012 0.000 1.048 114 K CA 1.807 58.114 56.287 0.034 0.000 0.928 114 K CB -0.547 31.974 32.500 0.035 0.000 0.716 114 K HN 0.561 nan 8.250 nan 0.000 0.459 115 I N 0.250 120.833 120.570 0.020 0.000 2.296 115 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 115 I C 2.066 178.175 176.117 -0.012 0.000 1.087 115 I CA 1.150 62.439 61.300 -0.018 0.000 1.393 115 I CB -0.165 37.810 38.000 -0.042 0.000 1.093 115 I HN 0.344 nan 8.210 nan 0.000 0.421 116 I N 0.128 120.709 120.570 0.019 0.000 2.399 116 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 116 I C 1.992 178.114 176.117 0.009 0.000 1.146 116 I CA 1.699 63.011 61.300 0.019 0.000 1.412 116 I CB -0.908 37.117 38.000 0.042 0.000 1.076 116 I HN 0.270 nan 8.210 nan 0.000 0.432 117 S N 0.523 116.227 115.700 0.007 0.000 2.894 117 S HA 0.275 4.745 4.470 -0.000 0.000 0.231 117 S C 0.240 174.833 174.600 -0.012 0.000 0.971 117 S CA -0.123 58.078 58.200 0.001 0.000 1.005 117 S CB -0.983 62.219 63.200 0.003 0.000 0.799 117 S HN 0.354 nan 8.310 nan 0.000 0.527 118 L N 0.314 121.524 121.223 -0.021 0.000 2.330 118 L HA 0.701 5.041 4.340 -0.000 0.000 0.271 118 L C 1.375 178.230 176.870 -0.025 0.000 1.013 118 L CA -0.047 54.771 54.840 -0.036 0.000 0.816 118 L CB 0.759 42.776 42.059 -0.070 0.000 1.287 118 L HN 0.117 nan 8.230 nan 0.000 0.435 119 A N 2.465 125.271 122.820 -0.022 0.000 1.886 119 A HA -0.285 4.035 4.320 -0.000 0.000 0.240 119 A C -0.505 177.082 177.584 0.006 0.000 1.875 119 A CA 2.481 54.514 52.037 -0.006 0.000 0.760 119 A CB -2.579 16.419 19.000 -0.003 0.000 0.849 119 A HN 0.818 nan 8.150 nan 0.000 0.505 120 P HA -0.222 nan 4.420 nan 0.000 0.253 120 P C 0.865 178.185 177.300 0.033 0.000 0.872 120 P CA 1.995 65.107 63.100 0.020 0.000 1.093 120 P CB -0.068 31.634 31.700 0.004 0.000 0.776 121 E N -3.003 117.222 120.200 0.041 0.000 3.611 121 E HA 0.266 4.616 4.350 -0.000 0.000 0.111 121 E C -0.113 176.519 176.600 0.053 0.000 1.120 121 E CA -0.725 55.705 56.400 0.050 0.000 0.766 121 E CB 0.014 29.756 29.700 0.070 0.000 1.996 121 E HN -0.083 nan 8.360 nan 0.000 0.453 122 V N 0.000 119.954 119.914 0.067 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.339 62.300 0.065 0.000 1.235 122 V CB 0.000 31.876 31.823 0.089 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556