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 1v14_1_D DATA FIRST_RESID 4 DATA SEQUENCE KRNKPGKATG KGKPVGDKWL DDAGKDSGAP IPDRIADKLR DKEFKSFDDF DATA SEQUENCE RKAVWEEVSK DPELSKNLNP SNKSSVSKGY SPFTPKNQQV GGRKVYELHA DATA SEQUENCE DKPISQGGEV YDMDNIRVTT PKRHIDIHRG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.588 176.600 -0.020 0.000 0.988 4 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 4 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 5 R N 1.173 121.637 120.500 -0.059 0.000 2.346 5 R HA 0.158 4.498 4.340 -0.000 0.000 0.208 5 R C 0.720 177.036 176.300 0.026 0.000 1.052 5 R CA 0.697 56.742 56.100 -0.091 0.000 1.116 5 R CB -0.285 29.879 30.300 -0.227 0.000 1.003 5 R HN 0.130 nan 8.270 nan 0.000 0.482 6 N N 1.717 120.454 118.700 0.061 0.000 2.428 6 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 6 N C -0.146 175.454 175.510 0.149 0.000 1.028 6 N CA 0.421 53.535 53.050 0.107 0.000 0.877 6 N CB 0.050 38.581 38.487 0.073 0.000 1.064 6 N HN 0.195 nan 8.380 nan 0.000 0.434 7 K N 2.585 123.060 120.400 0.124 0.000 2.473 7 K HA 0.020 4.340 4.320 -0.000 0.000 0.277 7 K C -2.368 174.340 176.600 0.181 0.000 1.052 7 K CA -0.692 55.670 56.287 0.125 0.000 1.114 7 K CB -0.198 32.358 32.500 0.093 0.000 0.869 7 K HN 0.083 nan 8.250 nan 0.000 0.481 8 P HA -0.047 nan 4.420 nan 0.000 0.260 8 P C -0.152 177.146 177.300 -0.003 0.000 1.207 8 P CA 0.267 63.413 63.100 0.077 0.000 0.780 8 P CB 0.767 32.489 31.700 0.037 0.000 0.789 9 G N 2.478 111.171 108.800 -0.179 0.000 3.013 9 G HA2 0.563 4.523 3.960 -0.000 0.000 0.278 9 G HA3 0.563 4.523 3.960 -0.000 0.000 0.278 9 G C -1.367 173.210 174.900 -0.537 0.000 1.353 9 G CA -0.631 44.278 45.100 -0.318 0.000 1.043 9 G HN 0.316 nan 8.290 nan 0.000 0.523 10 K N 0.033 120.250 120.400 -0.306 0.000 2.323 10 K HA 0.583 4.903 4.320 -0.000 0.000 0.259 10 K C -0.255 176.312 176.600 -0.056 0.000 0.947 10 K CA -0.632 55.560 56.287 -0.157 0.000 0.819 10 K CB 1.624 34.087 32.500 -0.063 0.000 1.109 10 K HN 0.573 nan 8.250 nan 0.000 0.429 11 A N 3.305 126.153 122.820 0.047 0.000 2.438 11 A HA 0.190 4.510 4.320 -0.000 0.000 0.280 11 A C 0.323 177.975 177.584 0.112 0.000 1.160 11 A CA -0.048 52.079 52.037 0.149 0.000 0.821 11 A CB -0.344 18.833 19.000 0.296 0.000 1.101 11 A HN 0.792 nan 8.150 nan 0.000 0.515 12 T N 0.223 114.832 114.554 0.092 0.000 2.922 12 T HA 0.863 5.213 4.350 -0.000 0.000 0.281 12 T C 0.405 175.144 174.700 0.065 0.000 1.005 12 T CA -0.201 61.938 62.100 0.065 0.000 0.982 12 T CB 1.390 70.286 68.868 0.046 0.000 1.158 12 T HN 2.438 nan 8.240 nan 0.000 0.566 13 G N 0.111 108.938 108.800 0.046 0.000 2.697 13 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 13 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 13 G C -0.116 174.805 174.900 0.035 0.000 1.179 13 G CA -0.185 44.939 45.100 0.040 0.000 0.765 13 G HN 0.788 nan 8.290 nan 0.000 0.649 14 K N 0.472 120.886 120.400 0.024 0.000 2.308 14 K HA 0.429 4.749 4.320 -0.000 0.000 0.197 14 K C 1.599 178.203 176.600 0.006 0.000 1.049 14 K CA 0.916 57.211 56.287 0.013 0.000 0.991 14 K CB 0.204 32.709 32.500 0.008 0.000 0.836 14 K HN 2.191 nan 8.250 nan 0.000 0.500 15 G N 1.945 110.752 108.800 0.012 0.000 2.828 15 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.463 15 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.463 15 G C -1.070 173.829 174.900 -0.001 0.000 1.394 15 G CA -0.671 44.432 45.100 0.004 0.000 0.862 15 G HN 0.056 nan 8.290 nan 0.000 0.540 16 K N 0.123 120.520 120.400 -0.005 0.000 2.385 16 K HA 0.573 4.893 4.320 -0.000 0.000 0.248 16 K C -2.887 173.696 176.600 -0.028 0.000 0.955 16 K CA -1.786 54.499 56.287 -0.004 0.000 0.816 16 K CB 2.518 35.030 32.500 0.020 0.000 1.250 16 K HN 0.293 nan 8.250 nan 0.000 0.434 17 P HA 0.078 nan 4.420 nan 0.000 0.276 17 P C -0.484 176.795 177.300 -0.034 0.000 1.235 17 P CA -0.433 62.639 63.100 -0.045 0.000 0.772 17 P CB 0.752 32.434 31.700 -0.030 0.000 0.871 18 V N 0.734 120.605 119.914 -0.072 0.000 3.113 18 V HA 0.947 5.067 4.120 -0.000 0.000 0.316 18 V C 0.366 176.438 176.094 -0.036 0.000 1.125 18 V CA -0.741 61.539 62.300 -0.033 0.000 1.026 18 V CB 1.510 33.296 31.823 -0.062 0.000 1.080 18 V HN 0.605 nan 8.190 nan 0.000 0.444 19 G N 0.417 109.243 108.800 0.043 0.000 2.641 19 G HA2 0.428 4.387 3.960 -0.000 0.000 0.239 19 G HA3 0.428 4.387 3.960 -0.000 0.000 0.239 19 G C 0.159 175.105 174.900 0.077 0.000 1.402 19 G CA 0.358 45.488 45.100 0.049 0.000 1.046 19 G HN 0.924 nan 8.290 nan 0.000 0.565 20 D N -1.011 119.449 120.400 0.099 0.000 2.234 20 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 20 D C 1.566 178.000 176.300 0.224 0.000 0.962 20 D CA 0.679 54.766 54.000 0.145 0.000 0.855 20 D CB 0.075 40.931 40.800 0.094 0.000 0.951 20 D HN 0.349 nan 8.370 nan 0.000 0.500 21 K N 0.452 120.962 120.400 0.182 0.000 2.546 21 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 21 K C 1.150 177.867 176.600 0.194 0.000 1.028 21 K CA -0.230 56.150 56.287 0.155 0.000 1.150 21 K CB -0.115 32.448 32.500 0.105 0.000 0.876 21 K HN 0.357 nan 8.250 nan 0.000 0.508 22 W N -0.082 121.228 121.300 0.017 0.000 2.355 22 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 22 W C 0.612 177.142 176.519 0.017 0.000 1.206 22 W CA 0.552 57.904 57.345 0.012 0.000 1.284 22 W CB -0.886 28.573 29.460 -0.003 0.000 1.145 22 W HN -0.040 nan 8.180 nan 0.000 0.502 23 L N 1.574 122.456 121.223 -0.569 0.000 2.610 23 L HA -0.073 4.267 4.340 -0.000 0.000 0.232 23 L C 1.378 178.149 176.870 -0.165 0.000 1.149 23 L CA 0.901 55.352 54.840 -0.649 0.000 0.872 23 L CB -0.611 40.908 42.059 -0.899 0.000 0.992 23 L HN -0.137 nan 8.230 nan 0.000 0.447 24 D N -0.653 119.715 120.400 -0.054 0.000 2.213 24 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 24 D C 1.532 177.854 176.300 0.037 0.000 0.961 24 D CA 0.667 54.681 54.000 0.022 0.000 0.853 24 D CB 0.072 40.893 40.800 0.035 0.000 0.967 24 D HN 0.153 nan 8.370 nan 0.000 0.496 25 D N 0.535 120.955 120.400 0.034 0.000 2.264 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 25 D C 1.950 178.286 176.300 0.060 0.000 0.966 25 D CA 0.565 54.597 54.000 0.053 0.000 0.864 25 D CB -0.263 40.581 40.800 0.074 0.000 0.933 25 D HN 0.160 nan 8.370 nan 0.000 0.499 26 A N 0.603 123.456 122.820 0.056 0.000 2.076 26 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 26 A C 2.190 179.840 177.584 0.110 0.000 1.160 26 A CA 1.687 53.789 52.037 0.109 0.000 0.653 26 A CB -0.628 18.490 19.000 0.196 0.000 0.801 26 A HN 0.297 nan 8.150 nan 0.000 0.455 27 G N -0.668 108.180 108.800 0.080 0.000 3.088 27 G HA2 0.332 4.292 3.960 -0.000 0.000 0.217 27 G HA3 0.332 4.292 3.960 -0.000 0.000 0.217 27 G C 0.348 175.267 174.900 0.033 0.000 1.159 27 G CA 0.329 45.456 45.100 0.044 0.000 0.760 27 G HN 0.690 nan 8.290 nan 0.000 0.550 28 K N -0.038 120.386 120.400 0.041 0.000 2.508 28 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 28 K C -0.670 175.954 176.600 0.041 0.000 0.949 28 K CA -0.772 55.535 56.287 0.034 0.000 0.834 28 K CB 2.039 34.558 32.500 0.032 0.000 1.365 28 K HN -0.074 nan 8.250 nan 0.000 0.437 29 D N 0.392 120.812 120.400 0.033 0.000 3.528 29 D HA -0.267 4.373 4.640 -0.000 0.000 0.163 29 D C 0.487 176.816 176.300 0.049 0.000 1.069 29 D CA 2.124 56.147 54.000 0.038 0.000 1.082 29 D CB -1.157 39.669 40.800 0.043 0.000 0.538 29 D HN 0.585 nan 8.370 nan 0.000 0.579 30 S N 0.915 116.656 115.700 0.068 0.000 2.561 30 S HA 0.421 4.891 4.470 -0.000 0.000 0.225 30 S C 0.930 175.605 174.600 0.125 0.000 0.977 30 S CA 0.897 59.158 58.200 0.102 0.000 0.926 30 S CB 0.052 63.314 63.200 0.103 0.000 0.769 30 S HN 0.952 nan 8.310 nan 0.000 0.533 31 G N 1.077 109.937 108.800 0.099 0.000 2.728 31 G HA2 0.130 4.090 3.960 -0.000 0.000 0.294 31 G HA3 0.130 4.090 3.960 -0.000 0.000 0.294 31 G C -0.312 174.656 174.900 0.113 0.000 1.342 31 G CA -0.765 44.399 45.100 0.108 0.000 0.866 31 G HN 0.748 nan 8.290 nan 0.000 0.534 32 A N 1.538 124.425 122.820 0.113 0.000 2.354 32 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 32 A C -1.043 176.642 177.584 0.168 0.000 1.109 32 A CA -0.228 51.891 52.037 0.136 0.000 0.800 32 A CB 0.456 19.519 19.000 0.105 0.000 1.045 32 A HN 0.819 nan 8.150 nan 0.000 0.489 33 P HA 0.287 nan 4.420 nan 0.000 0.282 33 P C -0.520 176.883 177.300 0.172 0.000 1.287 33 P CA -0.420 62.766 63.100 0.143 0.000 0.792 33 P CB 0.588 32.351 31.700 0.104 0.000 1.163 34 I N 1.089 121.721 120.570 0.103 0.000 2.416 34 I HA 0.165 4.335 4.170 -0.000 0.000 0.288 34 I C -2.057 174.043 176.117 -0.029 0.000 1.051 34 I CA -2.363 58.967 61.300 0.050 0.000 1.375 34 I CB 0.002 38.021 38.000 0.032 0.000 1.407 34 I HN 0.115 nan 8.210 nan 0.000 0.516 35 P HA -0.021 nan 4.420 nan 0.000 0.262 35 P C 0.557 177.763 177.300 -0.157 0.000 1.182 35 P CA 0.030 62.987 63.100 -0.238 0.000 0.761 35 P CB 0.513 31.921 31.700 -0.488 0.000 0.795 36 D N 5.038 125.369 120.400 -0.114 0.000 2.092 36 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 36 D C 1.396 177.640 176.300 -0.094 0.000 0.994 36 D CA 1.666 55.618 54.000 -0.079 0.000 0.828 36 D CB -0.527 40.238 40.800 -0.058 0.000 0.963 36 D HN 0.311 nan 8.370 nan 0.000 0.450 37 R N -0.191 120.236 120.500 -0.121 0.000 2.117 37 R HA -0.086 4.254 4.340 -0.000 0.000 0.243 37 R C 2.535 178.761 176.300 -0.123 0.000 1.143 37 R CA 0.986 57.016 56.100 -0.116 0.000 0.968 37 R CB -0.194 30.026 30.300 -0.134 0.000 0.863 37 R HN 0.304 nan 8.270 nan 0.000 0.444 38 I N 0.350 120.820 120.570 -0.166 0.000 2.202 38 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 38 I C 2.533 178.581 176.117 -0.116 0.000 1.091 38 I CA 1.203 62.403 61.300 -0.167 0.000 1.368 38 I CB -1.241 36.615 38.000 -0.241 0.000 1.058 38 I HN 0.155 nan 8.210 nan 0.000 0.410 39 A N 0.854 123.619 122.820 -0.091 0.000 1.958 39 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 39 A C 1.925 179.501 177.584 -0.014 0.000 1.178 39 A CA 2.226 54.241 52.037 -0.037 0.000 0.642 39 A CB -0.654 18.335 19.000 -0.018 0.000 0.816 39 A HN 0.424 nan 8.150 nan 0.000 0.453 40 D N -0.090 120.293 120.400 -0.029 0.000 2.117 40 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 40 D C 1.784 178.078 176.300 -0.010 0.000 0.982 40 D CA 1.165 55.155 54.000 -0.016 0.000 0.828 40 D CB -0.291 40.493 40.800 -0.027 0.000 0.967 40 D HN 0.316 nan 8.370 nan 0.000 0.464 41 K N 0.464 120.850 120.400 -0.023 0.000 2.152 41 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 41 K C 2.162 178.773 176.600 0.017 0.000 1.048 41 K CA 0.629 56.906 56.287 -0.016 0.000 0.933 41 K CB -0.128 32.351 32.500 -0.034 0.000 0.721 41 K HN 0.314 nan 8.250 nan 0.000 0.447 42 L N -0.397 120.849 121.223 0.039 0.000 2.537 42 L HA 0.175 4.515 4.340 -0.000 0.000 0.224 42 L C 1.192 178.158 176.870 0.159 0.000 1.065 42 L CA -0.428 54.492 54.840 0.133 0.000 0.860 42 L CB -0.051 42.070 42.059 0.103 0.000 1.086 42 L HN -0.022 nan 8.230 nan 0.000 0.482 43 R N 1.424 121.980 120.500 0.094 0.000 2.638 43 R HA -0.116 4.224 4.340 -0.000 0.000 0.268 43 R C 0.054 176.393 176.300 0.065 0.000 1.006 43 R CA 0.724 56.874 56.100 0.084 0.000 1.088 43 R CB 0.062 30.391 30.300 0.047 0.000 0.950 43 R HN 0.155 nan 8.270 nan 0.000 0.419 44 D N 0.995 121.431 120.400 0.060 0.000 3.059 44 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 44 D C -1.002 175.304 176.300 0.011 0.000 1.169 44 D CA 1.316 55.333 54.000 0.028 0.000 0.902 44 D CB -0.439 40.367 40.800 0.010 0.000 1.116 44 D HN 0.542 nan 8.370 nan 0.000 0.417 45 K N 0.767 121.195 120.400 0.047 0.000 2.235 45 K HA 0.278 4.598 4.320 -0.000 0.000 0.266 45 K C 0.247 176.818 176.600 -0.048 0.000 0.980 45 K CA -0.428 55.840 56.287 -0.032 0.000 0.849 45 K CB 1.970 34.438 32.500 -0.053 0.000 1.098 45 K HN 0.085 nan 8.250 nan 0.000 0.445 46 E N 2.711 122.802 120.200 -0.182 0.000 2.354 46 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 46 E C -1.141 175.236 176.600 -0.371 0.000 1.036 46 E CA -0.109 56.174 56.400 -0.194 0.000 0.876 46 E CB 0.567 30.171 29.700 -0.160 0.000 1.009 46 E HN 0.246 nan 8.360 nan 0.000 0.416 47 F N 2.123 121.917 119.950 -0.259 0.000 2.576 47 F HA 0.248 4.774 4.527 -0.000 0.000 0.313 47 F C 1.138 176.877 175.800 -0.102 0.000 1.078 47 F CA -0.746 57.160 58.000 -0.157 0.000 0.921 47 F CB 1.661 40.600 39.000 -0.100 0.000 1.232 47 F HN 0.439 nan 8.300 nan 0.000 0.459 48 K N 0.667 121.175 120.400 0.179 0.000 2.148 48 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 48 K C -0.032 176.694 176.600 0.211 0.000 1.050 48 K CA 1.188 57.558 56.287 0.138 0.000 0.942 48 K CB 0.211 32.774 32.500 0.106 0.000 0.724 48 K HN 0.702 nan 8.250 nan 0.000 0.446 49 S N -2.798 113.094 115.700 0.321 0.000 2.615 49 S HA 0.138 4.608 4.470 -0.000 0.000 0.268 49 S C 0.072 174.944 174.600 0.454 0.000 1.146 49 S CA -0.956 57.458 58.200 0.357 0.000 0.818 49 S CB 0.089 63.431 63.200 0.236 0.000 1.111 49 S HN 0.072 nan 8.310 nan 0.000 0.465 50 F N 1.566 121.634 119.950 0.198 0.000 2.234 50 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 50 F C 1.508 177.411 175.800 0.172 0.000 1.087 50 F CA 1.966 60.023 58.000 0.094 0.000 1.340 50 F CB -0.470 38.444 39.000 -0.144 0.000 1.031 50 F HN 0.755 nan 8.300 nan 0.000 0.500 51 D N 0.036 120.595 120.400 0.266 0.000 2.149 51 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 51 D C 1.766 178.116 176.300 0.084 0.000 0.990 51 D CA 1.669 55.770 54.000 0.168 0.000 0.839 51 D CB -0.257 40.639 40.800 0.160 0.000 0.948 51 D HN 0.264 nan 8.370 nan 0.000 0.460 52 D N -0.543 119.938 120.400 0.135 0.000 2.123 52 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 52 D C 1.684 178.004 176.300 0.034 0.000 0.976 52 D CA 0.405 54.501 54.000 0.159 0.000 0.831 52 D CB -0.325 40.665 40.800 0.316 0.000 0.974 52 D HN 0.216 nan 8.370 nan 0.000 0.469 53 F N 1.688 121.430 119.950 -0.346 0.000 2.134 53 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 53 F C 2.320 177.692 175.800 -0.712 0.000 1.097 53 F CA 1.229 58.678 58.000 -0.918 0.000 1.264 53 F CB 0.047 38.498 39.000 -0.915 0.000 1.001 53 F HN -0.230 nan 8.300 nan 0.000 0.479 54 R N 0.652 120.819 120.500 -0.555 0.000 2.115 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.230 54 R C 2.325 178.470 176.300 -0.259 0.000 1.111 54 R CA 1.385 57.206 56.100 -0.465 0.000 0.976 54 R CB -0.254 29.968 30.300 -0.131 0.000 0.870 54 R HN 0.292 nan 8.270 nan 0.000 0.445 55 K N -0.159 120.145 120.400 -0.160 0.000 2.057 55 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 55 K C 1.935 178.461 176.600 -0.122 0.000 1.050 55 K CA 1.304 57.543 56.287 -0.080 0.000 0.935 55 K CB -0.079 32.383 32.500 -0.063 0.000 0.715 55 K HN 0.222 nan 8.250 nan 0.000 0.439 56 A N 0.518 123.207 122.820 -0.219 0.000 1.877 56 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 56 A C 2.218 179.602 177.584 -0.334 0.000 1.186 56 A CA 1.613 53.525 52.037 -0.208 0.000 0.620 56 A CB -0.752 18.154 19.000 -0.157 0.000 0.822 56 A HN 0.138 nan 8.150 nan 0.000 0.443 57 V N -2.073 117.464 119.914 -0.629 0.000 2.324 57 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 57 V C 2.267 178.071 176.094 -0.484 0.000 1.060 57 V CA 2.158 64.036 62.300 -0.704 0.000 1.042 57 V CB -0.967 30.239 31.823 -1.027 0.000 0.650 57 V HN 0.810 nan 8.190 nan 0.000 0.450 58 W N -0.313 120.890 121.300 -0.162 0.000 2.494 58 W HA 0.009 4.669 4.660 -0.000 0.000 0.286 58 W C 2.522 179.006 176.519 -0.058 0.000 1.218 58 W CA 0.452 57.754 57.345 -0.073 0.000 1.313 58 W CB -0.073 29.354 29.460 -0.054 0.000 1.105 58 W HN 0.182 nan 8.180 nan 0.000 0.561 59 E N 0.548 120.827 120.200 0.132 0.000 2.118 59 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 59 E C 1.835 178.457 176.600 0.037 0.000 0.992 59 E CA 1.102 57.542 56.400 0.066 0.000 0.804 59 E CB -0.167 29.543 29.700 0.016 0.000 0.741 59 E HN 0.236 nan 8.360 nan 0.000 0.458 60 E N 0.438 120.629 120.200 -0.015 0.000 2.268 60 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 60 E C 2.222 178.807 176.600 -0.024 0.000 0.995 60 E CA 0.336 56.710 56.400 -0.043 0.000 0.836 60 E CB -0.046 29.594 29.700 -0.101 0.000 0.763 60 E HN 0.121 nan 8.360 nan 0.000 0.491 61 V N 1.854 121.792 119.914 0.040 0.000 2.237 61 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 61 V C 2.537 178.697 176.094 0.110 0.000 1.046 61 V CA 2.157 64.528 62.300 0.118 0.000 1.007 61 V CB -0.867 31.188 31.823 0.386 0.000 0.638 61 V HN 0.349 nan 8.190 nan 0.000 0.445 62 S N -0.199 115.576 115.700 0.126 0.000 2.440 62 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 62 S C 1.803 176.431 174.600 0.048 0.000 1.010 62 S CA 1.422 59.674 58.200 0.088 0.000 0.972 62 S CB -0.511 62.738 63.200 0.082 0.000 0.774 62 S HN 0.630 nan 8.310 nan 0.000 0.501 63 K N 0.770 121.187 120.400 0.029 0.000 2.366 63 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 63 K C 0.027 176.623 176.600 -0.006 0.000 1.044 63 K CA 0.676 56.967 56.287 0.006 0.000 0.973 63 K CB -0.033 32.463 32.500 -0.007 0.000 0.767 63 K HN 0.313 nan 8.250 nan 0.000 0.475 64 D N 0.449 120.843 120.400 -0.009 0.000 2.472 64 D HA 0.139 4.778 4.640 -0.000 0.000 0.234 64 D C -2.073 174.221 176.300 -0.010 0.000 1.088 64 D CA -2.520 51.461 54.000 -0.032 0.000 0.882 64 D CB 1.586 42.337 40.800 -0.083 0.000 1.037 64 D HN -0.200 nan 8.370 nan 0.000 0.520 65 P HA -0.195 nan 4.420 nan 0.000 0.216 65 P C 1.275 178.585 177.300 0.017 0.000 1.167 65 P CA 1.067 64.175 63.100 0.013 0.000 0.914 65 P CB 0.426 32.129 31.700 0.006 0.000 0.793 66 E N -0.782 119.414 120.200 -0.007 0.000 2.147 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 66 E C 2.000 178.597 176.600 -0.003 0.000 1.005 66 E CA 1.111 57.505 56.400 -0.011 0.000 0.810 66 E CB -0.619 29.054 29.700 -0.045 0.000 0.736 66 E HN 0.327 nan 8.360 nan 0.000 0.460 67 L N -0.250 120.948 121.223 -0.041 0.000 2.341 67 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 67 L C 2.372 179.371 176.870 0.216 0.000 1.115 67 L CA 0.575 55.398 54.840 -0.029 0.000 0.820 67 L CB -0.029 41.905 42.059 -0.209 0.000 0.944 67 L HN 0.006 nan 8.230 nan 0.000 0.452 68 S N -0.509 115.271 115.700 0.134 0.000 2.524 68 S HA -0.045 4.425 4.470 -0.000 0.000 0.215 68 S C 1.811 176.482 174.600 0.119 0.000 0.986 68 S CA 0.020 58.309 58.200 0.147 0.000 0.911 68 S CB 0.181 63.443 63.200 0.103 0.000 0.805 68 S HN 0.250 nan 8.310 nan 0.000 0.501 69 K N 1.292 121.755 120.400 0.105 0.000 2.097 69 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 69 K C 1.240 177.889 176.600 0.081 0.000 1.049 69 K CA 1.834 58.168 56.287 0.079 0.000 0.933 69 K CB -0.205 32.334 32.500 0.065 0.000 0.717 69 K HN 0.456 nan 8.250 nan 0.000 0.442 70 N N -0.035 118.727 118.700 0.103 0.000 2.336 70 N HA 0.102 4.842 4.740 -0.000 0.000 0.189 70 N C -0.554 175.000 175.510 0.074 0.000 1.113 70 N CA -0.261 52.840 53.050 0.085 0.000 0.858 70 N CB 0.265 38.808 38.487 0.093 0.000 0.970 70 N HN 0.054 nan 8.380 nan 0.000 0.471 71 L N 1.964 123.235 121.223 0.081 0.000 2.380 71 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 71 L C 0.514 177.418 176.870 0.056 0.000 1.138 71 L CA -0.851 54.030 54.840 0.067 0.000 0.832 71 L CB 0.185 42.286 42.059 0.070 0.000 1.124 71 L HN 0.268 nan 8.230 nan 0.000 0.454 72 N N 3.897 122.627 118.700 0.049 0.000 2.263 72 N HA 0.095 4.835 4.740 -0.000 0.000 0.239 72 N C -2.149 173.384 175.510 0.038 0.000 1.317 72 N CA -1.597 51.477 53.050 0.038 0.000 0.909 72 N CB -0.340 38.165 38.487 0.030 0.000 1.171 72 N HN 0.217 nan 8.380 nan 0.000 0.492 73 P HA -0.090 nan 4.420 nan 0.000 0.220 73 P C 1.352 178.672 177.300 0.032 0.000 1.148 73 P CA 1.232 64.349 63.100 0.028 0.000 0.803 73 P CB 0.086 31.797 31.700 0.020 0.000 0.782 74 S N -0.759 114.960 115.700 0.032 0.000 2.357 74 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 74 S C 1.941 176.581 174.600 0.068 0.000 1.031 74 S CA 1.176 59.401 58.200 0.042 0.000 0.982 74 S CB -0.955 62.261 63.200 0.027 0.000 0.853 74 S HN -0.010 nan 8.310 nan 0.000 0.458 75 N N 1.326 120.069 118.700 0.071 0.000 2.244 75 N HA 0.037 4.777 4.740 -0.000 0.000 0.183 75 N C 1.646 177.177 175.510 0.034 0.000 1.016 75 N CA 0.859 53.945 53.050 0.059 0.000 0.866 75 N CB -0.309 38.212 38.487 0.057 0.000 0.980 75 N HN 0.502 nan 8.380 nan 0.000 0.430 76 K N 0.287 120.714 120.400 0.045 0.000 2.063 76 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 76 K C 2.156 178.787 176.600 0.051 0.000 1.048 76 K CA 1.144 57.461 56.287 0.050 0.000 0.928 76 K CB -0.099 32.431 32.500 0.049 0.000 0.713 76 K HN 0.008 nan 8.250 nan 0.000 0.442 77 S N 0.340 116.070 115.700 0.051 0.000 2.353 77 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 77 S C 2.050 176.697 174.600 0.078 0.000 1.035 77 S CA 1.377 59.613 58.200 0.060 0.000 1.025 77 S CB -0.251 62.983 63.200 0.056 0.000 0.902 77 S HN 0.249 nan 8.310 nan 0.000 0.440 78 S N 0.874 116.615 115.700 0.068 0.000 2.380 78 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 78 S C 2.134 176.774 174.600 0.066 0.000 1.050 78 S CA 1.878 60.121 58.200 0.073 0.000 1.100 78 S CB -0.651 62.534 63.200 -0.026 0.000 0.984 78 S HN 0.565 nan 8.310 nan 0.000 0.434 79 V N -0.252 119.670 119.914 0.014 0.000 2.667 79 V HA -0.017 4.103 4.120 -0.000 0.000 0.252 79 V C 1.811 177.961 176.094 0.095 0.000 1.065 79 V CA 1.796 64.128 62.300 0.052 0.000 1.083 79 V CB -1.034 30.849 31.823 0.101 0.000 0.692 79 V HN 0.375 nan 8.190 nan 0.000 0.468 80 S N 0.165 115.910 115.700 0.076 0.000 2.507 80 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 80 S C 1.664 176.293 174.600 0.049 0.000 0.988 80 S CA 1.051 59.289 58.200 0.062 0.000 0.944 80 S CB -0.255 62.979 63.200 0.056 0.000 0.762 80 S HN 0.673 nan 8.310 nan 0.000 0.526 81 K N -0.083 120.351 120.400 0.056 0.000 2.373 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.200 81 K C 1.076 177.573 176.600 -0.172 0.000 1.054 81 K CA 0.599 56.893 56.287 0.012 0.000 1.065 81 K CB 0.953 33.551 32.500 0.163 0.000 0.886 81 K HN 0.392 nan 8.250 nan 0.000 0.546 82 G N 1.402 110.132 108.800 -0.116 0.000 2.144 82 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.218 82 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.218 82 G C -0.467 174.299 174.900 -0.223 0.000 0.988 82 G CA -0.302 44.708 45.100 -0.149 0.000 0.659 82 G HN 0.147 nan 8.290 nan 0.000 0.522 83 Y N 0.859 121.155 120.300 -0.008 0.000 2.387 83 Y HA 0.709 5.259 4.550 -0.000 0.000 0.330 83 Y C 0.950 176.601 175.900 -0.414 0.000 1.133 83 Y CA -0.464 57.563 58.100 -0.121 0.000 1.152 83 Y CB 1.740 40.118 38.460 -0.137 0.000 1.215 83 Y HN 0.136 nan 8.280 nan 0.000 0.466 84 S N 4.721 120.206 115.700 -0.357 0.000 2.549 84 S HA 0.321 4.791 4.470 -0.000 0.000 0.279 84 S C -2.443 171.723 174.600 -0.723 0.000 1.321 84 S CA -1.296 56.353 58.200 -0.919 0.000 1.054 84 S CB 0.182 63.229 63.200 -0.255 0.000 0.899 84 S HN 0.386 nan 8.310 nan 0.000 0.497 85 P HA 0.281 nan 4.420 nan 0.000 0.279 85 P C -0.834 176.320 177.300 -0.243 0.000 1.252 85 P CA -0.585 62.269 63.100 -0.410 0.000 0.811 85 P CB 0.315 31.814 31.700 -0.334 0.000 1.035 86 F N 0.578 120.479 119.950 -0.081 0.000 2.495 86 F HA 0.121 4.648 4.527 -0.000 0.000 0.365 86 F C 1.921 177.638 175.800 -0.138 0.000 1.090 86 F CA 0.354 58.289 58.000 -0.109 0.000 1.235 86 F CB 0.300 39.245 39.000 -0.092 0.000 1.119 86 F HN 0.262 nan 8.300 nan 0.000 0.562 87 T N 2.094 116.549 114.554 -0.166 0.000 2.766 87 T HA 0.331 4.681 4.350 -0.000 0.000 0.295 87 T C -2.492 172.156 174.700 -0.087 0.000 1.024 87 T CA -1.782 60.108 62.100 -0.350 0.000 1.018 87 T CB 0.745 69.264 68.868 -0.581 0.000 1.002 87 T HN 0.191 nan 8.240 nan 0.000 0.532 88 P HA 0.231 nan 4.420 nan 0.000 0.269 88 P C 0.605 177.876 177.300 -0.047 0.000 1.215 88 P CA -0.539 62.540 63.100 -0.035 0.000 0.780 88 P CB 0.505 32.192 31.700 -0.021 0.000 0.898 89 K N 3.378 123.753 120.400 -0.042 0.000 2.074 89 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 89 K C 1.402 177.979 176.600 -0.038 0.000 1.048 89 K CA 2.082 58.343 56.287 -0.043 0.000 0.926 89 K CB -0.879 31.593 32.500 -0.046 0.000 0.713 89 K HN 0.503 nan 8.250 nan 0.000 0.444 90 N N -0.252 118.427 118.700 -0.034 0.000 2.521 90 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 90 N C 0.425 175.915 175.510 -0.034 0.000 1.146 90 N CA 0.759 53.792 53.050 -0.029 0.000 0.893 90 N CB 0.152 38.626 38.487 -0.022 0.000 0.975 90 N HN 0.275 nan 8.380 nan 0.000 0.451 91 Q N -0.082 119.688 119.800 -0.049 0.000 2.194 91 Q HA 0.228 4.568 4.340 -0.000 0.000 0.214 91 Q C -0.217 175.739 176.000 -0.075 0.000 0.838 91 Q CA 0.033 55.797 55.803 -0.064 0.000 0.972 91 Q CB 0.892 29.574 28.738 -0.093 0.000 1.131 91 Q HN 0.616 nan 8.270 nan 0.000 0.498 92 Q N 0.060 119.828 119.800 -0.055 0.000 2.204 92 Q HA 0.574 4.914 4.340 -0.000 0.000 0.254 92 Q C -0.605 175.380 176.000 -0.025 0.000 0.981 92 Q CA -0.708 55.070 55.803 -0.041 0.000 0.897 92 Q CB 2.347 31.073 28.738 -0.020 0.000 1.273 92 Q HN -0.154 nan 8.270 nan 0.000 0.464 93 V N 1.616 121.521 119.914 -0.014 0.000 2.439 93 V HA 0.399 4.519 4.120 -0.000 0.000 0.277 93 V C 0.643 176.735 176.094 -0.004 0.000 1.008 93 V CA 0.137 62.431 62.300 -0.010 0.000 0.846 93 V CB 0.304 32.123 31.823 -0.007 0.000 1.031 93 V HN 1.092 nan 8.190 nan 0.000 0.441 94 G N 4.731 113.528 108.800 -0.005 0.000 2.665 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.326 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.326 94 G C 1.148 176.052 174.900 0.006 0.000 1.231 94 G CA 0.803 45.902 45.100 -0.003 0.000 0.992 94 G HN 1.455 nan 8.290 nan 0.000 0.549 95 G N 0.171 108.976 108.800 0.010 0.000 2.744 95 G HA2 0.295 4.255 3.960 -0.000 0.000 0.211 95 G HA3 0.295 4.255 3.960 -0.000 0.000 0.211 95 G C 0.916 175.833 174.900 0.028 0.000 1.143 95 G CA 0.871 45.983 45.100 0.020 0.000 0.788 95 G HN 0.628 nan 8.290 nan 0.000 0.534 96 R N 0.226 120.738 120.500 0.020 0.000 2.198 96 R HA 0.446 4.785 4.340 -0.000 0.000 0.339 96 R C 0.343 176.650 176.300 0.012 0.000 1.020 96 R CA -0.140 55.969 56.100 0.014 0.000 0.864 96 R CB 0.967 31.275 30.300 0.012 0.000 1.105 96 R HN 0.057 nan 8.270 nan 0.000 0.463 97 K N 1.005 121.418 120.400 0.021 0.000 2.450 97 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 97 K C 0.027 176.615 176.600 -0.021 0.000 1.148 97 K CA 0.036 56.372 56.287 0.082 0.000 1.014 97 K CB 1.346 34.036 32.500 0.316 0.000 0.966 97 K HN 0.364 nan 8.250 nan 0.000 0.566 98 V N -1.759 118.056 119.914 -0.164 0.000 2.960 98 V HA 0.469 4.588 4.120 -0.000 0.000 0.315 98 V C -0.294 175.693 176.094 -0.179 0.000 1.087 98 V CA -1.341 60.789 62.300 -0.283 0.000 0.982 98 V CB 0.724 32.288 31.823 -0.431 0.000 1.039 98 V HN 0.010 nan 8.190 nan 0.000 0.437 99 Y N 0.988 121.228 120.300 -0.100 0.000 2.788 99 Y HA 0.201 4.751 4.550 -0.000 0.000 0.341 99 Y C 1.013 176.976 175.900 0.104 0.000 1.258 99 Y CA 0.824 58.939 58.100 0.025 0.000 1.503 99 Y CB 0.220 38.741 38.460 0.102 0.000 1.325 99 Y HN 0.675 nan 8.280 nan 0.000 0.614 100 E N 3.376 123.721 120.200 0.241 0.000 2.199 100 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 100 E C -1.265 175.436 176.600 0.168 0.000 0.882 100 E CA -0.747 55.734 56.400 0.135 0.000 0.759 100 E CB 1.621 31.276 29.700 -0.076 0.000 1.148 100 E HN 0.465 nan 8.360 nan 0.000 0.412 101 L N 4.137 125.489 121.223 0.216 0.000 2.363 101 L HA 0.146 4.486 4.340 -0.000 0.000 0.286 101 L C 0.473 177.420 176.870 0.129 0.000 1.106 101 L CA -0.114 54.870 54.840 0.239 0.000 0.859 101 L CB -0.299 42.011 42.059 0.418 0.000 1.223 101 L HN 0.440 nan 8.230 nan 0.000 0.446 102 H N 3.999 123.072 119.070 0.005 0.000 2.467 102 H HA 0.477 5.033 4.556 -0.000 0.000 0.326 102 H C -0.671 174.660 175.328 0.006 0.000 1.094 102 H CA -0.911 55.107 56.048 -0.050 0.000 1.253 102 H CB 1.789 31.568 29.762 0.028 0.000 1.439 102 H HN 0.641 nan 8.280 nan 0.000 0.479 103 A N 5.242 127.730 122.820 -0.553 0.000 2.347 103 A HA 0.010 4.330 4.320 -0.000 0.000 0.287 103 A C 1.174 178.299 177.584 -0.766 0.000 1.199 103 A CA -0.409 51.322 52.037 -0.511 0.000 0.851 103 A CB 0.068 18.879 19.000 -0.315 0.000 1.118 103 A HN 1.006 nan 8.150 nan 0.000 0.525 104 D N 2.376 122.493 120.400 -0.472 0.000 2.088 104 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 104 D C 0.592 176.836 176.300 -0.093 0.000 0.983 104 D CA 1.041 54.911 54.000 -0.217 0.000 0.846 104 D CB 0.104 40.873 40.800 -0.051 0.000 0.992 104 D HN 0.608 nan 8.370 nan 0.000 0.448 105 K N 1.287 121.644 120.400 -0.071 0.000 2.378 105 K HA 0.147 4.467 4.320 -0.000 0.000 0.288 105 K C -2.402 174.159 176.600 -0.065 0.000 1.057 105 K CA -1.436 54.824 56.287 -0.044 0.000 0.971 105 K CB 1.155 33.634 32.500 -0.035 0.000 0.975 105 K HN -0.041 nan 8.250 nan 0.000 0.475 106 P HA -0.057 nan 4.420 nan 0.000 0.268 106 P C 0.363 177.633 177.300 -0.049 0.000 1.208 106 P CA 0.019 63.102 63.100 -0.028 0.000 0.777 106 P CB 0.478 32.190 31.700 0.019 0.000 0.875 107 I N 0.906 121.435 120.570 -0.067 0.000 2.361 107 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 107 I C 2.065 178.154 176.117 -0.046 0.000 1.133 107 I CA 1.928 63.182 61.300 -0.078 0.000 1.413 107 I CB -1.020 36.915 38.000 -0.109 0.000 1.073 107 I HN 0.327 nan 8.210 nan 0.000 0.424 108 S N -0.222 115.461 115.700 -0.029 0.000 2.461 108 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 108 S C 1.497 176.088 174.600 -0.014 0.000 1.005 108 S CA 0.379 58.568 58.200 -0.017 0.000 0.942 108 S CB -0.196 63.000 63.200 -0.007 0.000 0.776 108 S HN 0.424 nan 8.310 nan 0.000 0.514 109 Q N 1.031 120.822 119.800 -0.016 0.000 2.211 109 Q HA 0.363 4.703 4.340 -0.000 0.000 0.231 109 Q C 0.938 176.928 176.000 -0.017 0.000 0.865 109 Q CA 0.342 56.137 55.803 -0.013 0.000 0.997 109 Q CB -0.102 28.629 28.738 -0.011 0.000 1.101 109 Q HN 0.695 nan 8.270 nan 0.000 0.468 110 G N 0.398 109.186 108.800 -0.020 0.000 2.176 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 110 G C 0.334 175.218 174.900 -0.026 0.000 1.024 110 G CA -0.002 45.086 45.100 -0.019 0.000 0.755 110 G HN 0.539 nan 8.290 nan 0.000 0.507 111 G N -0.583 108.193 108.800 -0.040 0.000 2.338 111 G HA2 0.554 4.513 3.960 -0.000 0.000 0.298 111 G HA3 0.554 4.513 3.960 -0.000 0.000 0.298 111 G C -0.048 174.811 174.900 -0.068 0.000 1.140 111 G CA -0.076 44.991 45.100 -0.055 0.000 0.860 111 G HN 0.399 nan 8.290 nan 0.000 0.470 112 E N 1.690 121.854 120.200 -0.059 0.000 2.343 112 E HA 0.166 4.516 4.350 -0.000 0.000 0.269 112 E C 0.902 177.430 176.600 -0.120 0.000 1.047 112 E CA -0.669 55.697 56.400 -0.056 0.000 0.874 112 E CB 1.627 31.320 29.700 -0.011 0.000 1.033 112 E HN 0.156 nan 8.360 nan 0.000 0.409 113 V N 3.798 123.611 119.914 -0.169 0.000 2.379 113 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 113 V C 0.797 176.565 176.094 -0.544 0.000 1.044 113 V CA 1.450 63.504 62.300 -0.409 0.000 1.036 113 V CB -0.455 31.025 31.823 -0.571 0.000 0.664 113 V HN 0.626 nan 8.190 nan 0.000 0.453 114 Y N -0.666 119.512 120.300 -0.203 0.000 2.756 114 Y HA 0.396 4.946 4.550 -0.000 0.000 0.300 114 Y C 0.386 176.172 175.900 -0.190 0.000 1.113 114 Y CA -1.082 56.791 58.100 -0.377 0.000 1.291 114 Y CB -0.072 38.188 38.460 -0.334 0.000 1.175 114 Y HN 0.107 nan 8.280 nan 0.000 0.534 115 D N 1.048 121.423 120.400 -0.041 0.000 2.453 115 D HA 0.110 4.750 4.640 -0.000 0.000 0.223 115 D C 0.829 177.137 176.300 0.014 0.000 1.183 115 D CA 0.131 54.131 54.000 -0.000 0.000 0.933 115 D CB 0.466 41.257 40.800 -0.015 0.000 1.038 115 D HN 0.341 nan 8.370 nan 0.000 0.513 116 M N 1.596 121.232 119.600 0.060 0.000 2.748 116 M HA -0.053 4.427 4.480 -0.000 0.000 0.241 116 M C 0.278 176.617 176.300 0.064 0.000 1.080 116 M CA 0.575 55.934 55.300 0.099 0.000 1.068 116 M CB 0.279 32.962 32.600 0.137 0.000 1.536 116 M HN 0.149 nan 8.290 nan 0.000 0.540 117 D N -0.868 119.557 120.400 0.040 0.000 2.388 117 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 117 D C 1.430 177.744 176.300 0.023 0.000 1.035 117 D CA 0.604 54.623 54.000 0.032 0.000 0.875 117 D CB 0.015 40.830 40.800 0.024 0.000 0.984 117 D HN 0.228 nan 8.370 nan 0.000 0.508 118 N N -0.164 118.539 118.700 0.006 0.000 2.415 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.176 118 N C 0.020 175.509 175.510 -0.034 0.000 1.042 118 N CA 0.194 53.232 53.050 -0.021 0.000 0.902 118 N CB 0.399 38.857 38.487 -0.049 0.000 0.986 118 N HN 0.016 nan 8.380 nan 0.000 0.447 119 I N 1.726 122.299 120.570 0.005 0.000 2.496 119 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 119 I C -0.035 176.130 176.117 0.079 0.000 1.080 119 I CA -0.164 61.159 61.300 0.039 0.000 1.404 119 I CB 0.627 38.704 38.000 0.129 0.000 1.403 119 I HN 0.035 nan 8.210 nan 0.000 0.539 120 R N 5.434 125.997 120.500 0.106 0.000 2.628 120 R HA 0.490 4.830 4.340 -0.000 0.000 0.288 120 R C -1.279 175.135 176.300 0.190 0.000 0.980 120 R CA -0.983 55.214 56.100 0.161 0.000 0.891 120 R CB 1.626 32.049 30.300 0.205 0.000 1.188 120 R HN 0.259 nan 8.270 nan 0.000 0.450 121 V N 2.748 122.759 119.914 0.161 0.000 2.488 121 V HA 0.343 4.463 4.120 -0.000 0.000 0.277 121 V C 0.603 176.807 176.094 0.182 0.000 1.046 121 V CA -0.041 62.353 62.300 0.157 0.000 0.986 121 V CB 0.981 32.828 31.823 0.040 0.000 0.989 121 V HN 0.951 nan 8.190 nan 0.000 0.475 122 T N 0.340 115.027 114.554 0.220 0.000 2.909 122 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 122 T C -0.193 174.604 174.700 0.163 0.000 1.073 122 T CA -0.594 61.612 62.100 0.177 0.000 0.999 122 T CB 1.700 70.635 68.868 0.110 0.000 1.098 122 T HN 0.753 nan 8.240 nan 0.000 0.477 123 T N 0.127 114.720 114.554 0.064 0.000 2.913 123 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 123 T C -1.655 173.024 174.700 -0.035 0.000 1.029 123 T CA -1.389 60.642 62.100 -0.115 0.000 1.104 123 T CB 0.355 69.122 68.868 -0.168 0.000 0.964 123 T HN 0.287 nan 8.240 nan 0.000 0.532 124 P HA -0.252 nan 4.420 nan 0.000 0.221 124 P C 1.608 178.919 177.300 0.018 0.000 1.160 124 P CA 1.591 64.695 63.100 0.007 0.000 0.933 124 P CB 0.028 31.714 31.700 -0.025 0.000 0.793 125 K N -1.073 119.317 120.400 -0.016 0.000 2.059 125 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 125 K C 2.299 178.895 176.600 -0.008 0.000 1.050 125 K CA 1.720 57.999 56.287 -0.015 0.000 0.927 125 K CB -0.246 32.240 32.500 -0.024 0.000 0.714 125 K HN -0.167 nan 8.250 nan 0.000 0.447 126 R N 0.150 120.650 120.500 0.001 0.000 2.073 126 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 126 R C 2.210 178.501 176.300 -0.015 0.000 1.134 126 R CA 2.068 58.168 56.100 0.000 0.000 0.952 126 R CB -0.890 29.421 30.300 0.018 0.000 0.850 126 R HN 0.382 nan 8.270 nan 0.000 0.433 127 H N -0.136 118.869 119.070 -0.108 0.000 2.387 127 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 127 H C 1.565 176.826 175.328 -0.112 0.000 1.099 127 H CA 2.097 58.038 56.048 -0.178 0.000 1.315 127 H CB 0.014 29.706 29.762 -0.116 0.000 1.380 127 H HN 0.152 nan 8.280 nan 0.000 0.513 128 I N 0.265 120.755 120.570 -0.132 0.000 2.333 128 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 128 I C 1.638 177.703 176.117 -0.087 0.000 1.106 128 I CA 0.972 62.186 61.300 -0.143 0.000 1.411 128 I CB -0.882 37.081 38.000 -0.062 0.000 1.082 128 I HN 0.303 nan 8.210 nan 0.000 0.420 129 D N 1.024 121.388 120.400 -0.060 0.000 2.219 129 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 129 D C 2.359 178.632 176.300 -0.045 0.000 0.970 129 D CA 0.937 54.912 54.000 -0.041 0.000 0.851 129 D CB 0.229 41.012 40.800 -0.027 0.000 0.943 129 D HN 0.327 nan 8.370 nan 0.000 0.488 130 I N -0.017 120.509 120.570 -0.073 0.000 2.202 130 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 130 I C 2.321 178.406 176.117 -0.053 0.000 1.091 130 I CA 0.973 62.232 61.300 -0.069 0.000 1.368 130 I CB -0.106 37.821 38.000 -0.121 0.000 1.058 130 I HN 0.009 nan 8.210 nan 0.000 0.410 131 H N 0.753 119.721 119.070 -0.170 0.000 2.389 131 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 131 H C 2.369 177.645 175.328 -0.086 0.000 1.081 131 H CA 1.554 57.522 56.048 -0.134 0.000 1.345 131 H CB 0.164 29.802 29.762 -0.206 0.000 1.393 131 H HN 0.069 nan 8.280 nan 0.000 0.520 132 R N -0.163 120.342 120.500 0.009 0.000 2.073 132 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 132 R C 1.378 177.651 176.300 -0.046 0.000 1.134 132 R CA 0.863 56.954 56.100 -0.014 0.000 0.952 132 R CB -0.374 29.921 30.300 -0.009 0.000 0.850 132 R HN 0.295 nan 8.270 nan 0.000 0.433 133 G N 0.000 108.772 108.800 -0.046 0.000 5.446 133 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925