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 1vt2_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.015 124.192 121.223 -0.077 0.000 4.422 2 L HA -0.203 4.137 4.340 0.000 0.000 0.545 2 L C -0.377 176.276 176.870 -0.362 0.000 1.042 2 L CA 1.682 56.425 54.840 -0.162 0.000 0.533 2 L CB -0.849 41.060 42.059 -0.250 0.000 0.674 2 L HN 0.512 nan 8.230 nan 0.000 1.072 3 Q N 3.112 122.788 119.800 -0.206 0.000 2.849 3 Q HA 0.411 4.751 4.340 0.000 0.000 0.267 3 Q C -2.914 173.031 176.000 -0.092 0.000 0.957 3 Q CA -1.653 53.916 55.803 -0.389 0.000 0.856 3 Q CB 1.124 29.385 28.738 -0.796 0.000 1.740 3 Q HN 0.292 nan 8.270 nan 0.000 0.441 4 P HA -0.036 nan 4.420 nan 0.000 0.263 4 P C -0.051 177.126 177.300 -0.206 0.000 1.195 4 P CA 0.061 63.058 63.100 -0.173 0.000 0.762 4 P CB 1.090 32.661 31.700 -0.214 0.000 0.799 5 K N 4.215 124.548 120.400 -0.112 0.000 2.063 5 K HA -0.159 4.161 4.320 0.000 0.000 0.208 5 K C 1.086 177.651 176.600 -0.058 0.000 1.048 5 K CA 1.488 57.730 56.287 -0.075 0.000 0.928 5 K CB 0.088 32.556 32.500 -0.053 0.000 0.713 5 K HN 0.680 nan 8.250 nan 0.000 0.442 6 R N -2.989 117.475 120.500 -0.060 0.000 2.817 6 R HA 0.589 4.929 4.340 0.000 0.000 0.268 6 R C -1.210 175.076 176.300 -0.023 0.000 1.027 6 R CA -0.924 55.159 56.100 -0.028 0.000 0.928 6 R CB 1.589 31.875 30.300 -0.023 0.000 1.228 6 R HN -0.157 nan 8.270 nan 0.000 0.469 7 T N 0.574 115.138 114.554 0.017 0.000 3.193 7 T HA 0.196 4.546 4.350 0.000 0.000 0.332 7 T C -0.339 174.364 174.700 0.006 0.000 1.208 7 T CA -0.703 61.425 62.100 0.046 0.000 1.080 7 T CB 1.708 70.656 68.868 0.134 0.000 1.180 7 T HN 0.528 nan 8.240 nan 0.000 0.469 8 K N 1.287 121.654 120.400 -0.055 0.000 2.515 8 K HA 0.255 4.575 4.320 0.000 0.000 0.196 8 K C -0.408 175.788 176.600 -0.672 0.000 1.038 8 K CA 0.588 56.678 56.287 -0.327 0.000 0.967 8 K CB -0.166 32.119 32.500 -0.359 0.000 0.780 8 K HN 0.453 nan 8.250 nan 0.000 0.483 9 F N -0.169 119.808 119.950 0.045 0.000 2.612 9 F HA 0.346 4.873 4.527 0.000 0.000 0.332 9 F C 1.046 176.885 175.800 0.065 0.000 1.167 9 F CA -1.000 57.021 58.000 0.035 0.000 0.970 9 F CB 1.520 40.525 39.000 0.008 0.000 1.234 9 F HN -0.343 nan 8.300 nan 0.000 0.453 10 R N 1.683 122.291 120.500 0.179 0.000 2.097 10 R HA -0.083 4.257 4.340 0.000 0.000 0.236 10 R C 0.009 176.352 176.300 0.071 0.000 1.135 10 R CA 1.349 57.522 56.100 0.122 0.000 0.934 10 R CB -0.087 30.250 30.300 0.060 0.000 0.846 10 R HN 0.518 nan 8.270 nan 0.000 0.431 11 K N 0.137 120.572 120.400 0.058 0.000 2.259 11 K HA 0.433 4.753 4.320 0.000 0.000 0.249 11 K C -0.070 176.525 176.600 -0.008 0.000 0.942 11 K CA -0.448 55.830 56.287 -0.016 0.000 0.816 11 K CB 2.496 34.975 32.500 -0.034 0.000 1.155 11 K HN -0.089 nan 8.250 nan 0.000 0.428 12 M N 0.748 120.328 119.600 -0.034 0.000 2.753 12 M HA 0.274 4.754 4.480 0.000 0.000 0.299 12 M C 1.112 177.409 176.300 -0.005 0.000 1.219 12 M CA -0.608 54.661 55.300 -0.051 0.000 0.900 12 M CB 1.252 33.843 32.600 -0.016 0.000 1.628 12 M HN 0.703 nan 8.290 nan 0.000 0.502 13 H N 0.121 119.164 119.070 -0.044 0.000 2.290 13 H HA -0.021 4.535 4.556 0.000 0.000 0.306 13 H C 1.319 176.623 175.328 -0.039 0.000 1.049 13 H CA 1.701 57.724 56.048 -0.041 0.000 1.288 13 H CB 0.486 30.223 29.762 -0.041 0.000 1.406 13 H HN 0.510 nan 8.280 nan 0.000 0.515 14 K N -2.113 118.361 120.400 0.123 0.000 1.429 14 K HA 0.027 4.347 4.320 0.000 0.000 0.089 14 K C 0.766 177.389 176.600 0.038 0.000 2.304 14 K CA 0.664 56.978 56.287 0.044 0.000 1.024 14 K CB -0.080 32.429 32.500 0.015 0.000 2.538 14 K HN 0.536 nan 8.250 nan 0.000 0.354 15 G N 2.207 111.039 108.800 0.055 0.000 2.578 15 G HA2 -0.339 3.621 3.960 0.000 0.000 0.313 15 G HA3 -0.339 3.621 3.960 0.000 0.000 0.313 15 G C -0.768 174.146 174.900 0.023 0.000 1.324 15 G CA 0.970 46.094 45.100 0.039 0.000 0.955 15 G HN 0.642 nan 8.290 nan 0.000 0.541 16 R N -1.951 118.562 120.500 0.022 0.000 3.681 16 R HA 0.263 4.603 4.340 0.000 0.000 0.252 16 R C -1.213 175.098 176.300 0.020 0.000 1.000 16 R CA -0.911 55.200 56.100 0.019 0.000 1.056 16 R CB -0.095 30.212 30.300 0.012 0.000 1.243 16 R HN 0.512 nan 8.270 nan 0.000 0.549 17 N N 1.506 120.219 118.700 0.021 0.000 2.453 17 N HA 0.216 4.956 4.740 0.000 0.000 0.253 17 N C -0.425 175.096 175.510 0.018 0.000 1.252 17 N CA -0.122 52.941 53.050 0.021 0.000 0.917 17 N CB 0.458 38.959 38.487 0.024 0.000 1.117 17 N HN 0.451 nan 8.380 nan 0.000 0.442 18 R N 0.878 121.388 120.500 0.017 0.000 2.568 18 R HA 0.283 4.623 4.340 0.000 0.000 0.232 18 R C -0.074 176.235 176.300 0.015 0.000 1.412 18 R CA -0.334 55.775 56.100 0.014 0.000 1.492 18 R CB 0.101 30.408 30.300 0.012 0.000 1.441 18 R HN 0.906 nan 8.270 nan 0.000 0.768 19 G N 1.361 110.171 108.800 0.017 0.000 2.856 19 G HA2 -0.203 3.757 3.960 0.000 0.000 0.674 19 G HA3 -0.203 3.757 3.960 0.000 0.000 0.674 19 G C -0.309 174.601 174.900 0.017 0.000 1.519 19 G CA -0.623 44.487 45.100 0.017 0.000 0.940 19 G HN 0.357 nan 8.290 nan 0.000 0.564 20 L N -1.947 119.286 121.223 0.017 0.000 2.794 20 L HA 0.033 4.373 4.340 0.000 0.000 0.613 20 L C 1.013 177.894 176.870 0.019 0.000 1.002 20 L CA 1.187 56.037 54.840 0.017 0.000 1.323 20 L CB -1.978 40.090 42.059 0.014 0.000 1.787 20 L HN 2.428 nan 8.230 nan 0.000 0.859 21 A N 4.443 127.275 122.820 0.021 0.000 2.279 21 A HA 0.700 5.020 4.320 0.000 0.000 0.303 21 A C 0.990 178.586 177.584 0.020 0.000 1.108 21 A CA -0.284 51.767 52.037 0.022 0.000 0.830 21 A CB 0.902 19.918 19.000 0.026 0.000 1.106 21 A HN 0.707 nan 8.150 nan 0.000 0.493 22 Q N 0.673 120.486 119.800 0.021 0.000 2.394 22 Q HA 0.104 4.444 4.340 0.000 0.000 0.218 22 Q C 1.080 177.093 176.000 0.021 0.000 0.907 22 Q CA 1.030 56.843 55.803 0.018 0.000 0.919 22 Q CB -0.207 28.541 28.738 0.016 0.000 1.051 22 Q HN 0.826 nan 8.270 nan 0.000 0.538 23 G N 1.354 110.171 108.800 0.028 0.000 2.915 23 G HA2 0.303 4.263 3.960 0.000 0.000 0.298 23 G HA3 0.303 4.263 3.960 0.000 0.000 0.298 23 G C 0.257 175.180 174.900 0.038 0.000 0.837 23 G CA -0.015 45.108 45.100 0.038 0.000 1.752 23 G HN 0.053 nan 8.290 nan 0.000 0.526 24 T N 0.930 115.502 114.554 0.030 0.000 2.990 24 T HA 0.050 4.400 4.350 0.000 0.000 0.237 24 T C 0.843 175.559 174.700 0.028 0.000 1.009 24 T CA 0.176 62.292 62.100 0.027 0.000 1.195 24 T CB 0.019 68.898 68.868 0.018 0.000 0.885 24 T HN 0.341 nan 8.240 nan 0.000 0.424 25 D N 1.782 122.191 120.400 0.014 0.000 2.361 25 D HA 0.202 4.842 4.640 0.000 0.000 0.239 25 D C -0.224 176.087 176.300 0.020 0.000 1.200 25 D CA -0.075 53.927 54.000 0.004 0.000 0.915 25 D CB 0.886 41.674 40.800 -0.020 0.000 1.170 25 D HN -0.000 nan 8.370 nan 0.000 0.444 26 V N 1.731 121.651 119.914 0.011 0.000 2.313 26 V HA 0.021 4.141 4.120 0.000 0.000 0.252 26 V C 0.995 177.090 176.094 0.002 0.000 1.112 26 V CA -0.038 62.288 62.300 0.044 0.000 0.984 26 V CB 0.186 32.024 31.823 0.026 0.000 1.157 26 V HN 0.410 nan 8.190 nan 0.000 0.493 27 S N 2.902 118.604 115.700 0.003 0.000 2.671 27 S HA 0.325 4.795 4.470 0.000 0.000 0.220 27 S C 0.607 174.785 174.600 -0.704 0.000 0.951 27 S CA 0.230 58.251 58.200 -0.299 0.000 0.932 27 S CB -0.157 62.820 63.200 -0.371 0.000 0.777 27 S HN 0.721 nan 8.310 nan 0.000 0.508 28 F N 0.170 120.006 119.950 -0.189 0.000 1.832 28 F HA 0.402 4.929 4.527 0.000 0.000 0.236 28 F C 1.523 177.262 175.800 -0.102 0.000 1.180 28 F CA -0.277 57.488 58.000 -0.392 0.000 1.297 28 F CB -0.465 37.985 39.000 -0.916 0.000 1.748 28 F HN 0.185 nan 8.300 nan 0.000 0.453 29 G N -0.158 108.918 108.800 0.461 0.000 2.613 29 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 29 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 29 G C 0.379 175.378 174.900 0.165 0.000 1.312 29 G CA 0.161 45.576 45.100 0.526 0.000 1.036 29 G HN 0.207 nan 8.290 nan 0.000 0.513 30 S N -1.612 114.092 115.700 0.005 0.000 2.556 30 S HA 0.384 4.854 4.470 0.000 0.000 0.216 30 S C -0.166 173.966 174.600 -0.780 0.000 0.970 30 S CA -0.258 57.713 58.200 -0.381 0.000 0.912 30 S CB -0.250 62.644 63.200 -0.509 0.000 0.790 30 S HN 0.294 nan 8.310 nan 0.000 0.504 31 F N 0.529 120.522 119.950 0.072 0.000 2.607 31 F HA 0.686 5.213 4.527 0.000 0.000 0.322 31 F C 0.441 176.291 175.800 0.084 0.000 1.176 31 F CA -0.816 57.163 58.000 -0.034 0.000 0.977 31 F CB 1.910 40.863 39.000 -0.078 0.000 1.242 31 F HN 0.169 nan 8.300 nan 0.000 0.465 32 G N 2.164 111.089 108.800 0.210 0.000 2.733 32 G HA2 0.719 4.679 3.960 0.000 0.000 0.288 32 G HA3 0.719 4.679 3.960 0.000 0.000 0.288 32 G C -2.302 172.813 174.900 0.360 0.000 1.373 32 G CA -0.900 44.423 45.100 0.373 0.000 0.895 32 G HN 0.600 nan 8.290 nan 0.000 0.479 33 L N 0.625 122.038 121.223 0.318 0.000 2.305 33 L HA 0.563 4.903 4.340 0.000 0.000 0.284 33 L C 0.026 176.973 176.870 0.129 0.000 1.013 33 L CA -0.879 54.074 54.840 0.189 0.000 0.819 33 L CB 1.645 43.599 42.059 -0.174 0.000 1.227 33 L HN 0.438 nan 8.230 nan 0.000 0.417 34 K N 2.373 122.848 120.400 0.125 0.000 2.102 34 K HA 0.524 4.844 4.320 0.000 0.000 0.244 34 K C 0.470 177.121 176.600 0.085 0.000 1.021 34 K CA 0.651 56.994 56.287 0.094 0.000 0.913 34 K CB 1.598 34.151 32.500 0.089 0.000 1.062 34 K HN 0.627 nan 8.250 nan 0.000 0.485 35 A N 0.821 123.681 122.820 0.067 0.000 1.858 35 A HA 0.141 4.461 4.320 0.000 0.000 0.215 35 A C -0.277 177.342 177.584 0.058 0.000 1.320 35 A CA 1.048 53.120 52.037 0.058 0.000 0.601 35 A CB -0.523 18.505 19.000 0.047 0.000 0.976 35 A HN 0.735 nan 8.150 nan 0.000 0.470 36 V N -0.719 119.226 119.914 0.052 0.000 5.534 36 V HA 0.219 4.339 4.120 0.000 0.000 0.325 36 V C 0.337 176.456 176.094 0.042 0.000 0.622 36 V CA 0.862 63.191 62.300 0.049 0.000 1.198 36 V CB -2.424 29.434 31.823 0.058 0.000 1.407 36 V HN 2.429 nan 8.190 nan 0.000 0.477 37 G N 3.029 111.851 108.800 0.037 0.000 2.357 37 G HA2 0.342 4.302 3.960 0.000 0.000 0.643 37 G HA3 0.342 4.302 3.960 0.000 0.000 0.643 37 G C -1.034 173.885 174.900 0.031 0.000 1.358 37 G CA -0.473 44.646 45.100 0.032 0.000 0.986 37 G HN 0.941 nan 8.290 nan 0.000 0.620 38 R N -0.273 120.244 120.500 0.028 0.000 2.892 38 R HA 0.918 5.258 4.340 0.000 0.000 0.265 38 R C 0.358 176.675 176.300 0.029 0.000 1.025 38 R CA -0.448 55.669 56.100 0.028 0.000 0.982 38 R CB 1.967 32.282 30.300 0.025 0.000 1.185 38 R HN 2.267 nan 8.270 nan 0.000 0.484 39 G N 0.559 109.377 108.800 0.031 0.000 2.350 39 G HA2 0.136 4.096 3.960 0.000 0.000 0.276 39 G HA3 0.136 4.096 3.960 0.000 0.000 0.276 39 G C -1.809 173.115 174.900 0.039 0.000 1.313 39 G CA -1.121 43.999 45.100 0.033 0.000 0.903 39 G HN 0.705 nan 8.290 nan 0.000 0.490 40 R N -0.981 119.546 120.500 0.045 0.000 2.628 40 R HA 0.756 5.096 4.340 0.000 0.000 0.288 40 R C -1.645 174.690 176.300 0.058 0.000 0.980 40 R CA -0.944 55.189 56.100 0.056 0.000 0.891 40 R CB 1.918 32.261 30.300 0.071 0.000 1.188 40 R HN 0.331 nan 8.270 nan 0.000 0.450 41 L N 2.738 123.994 121.223 0.055 0.000 2.283 41 L HA 0.289 4.629 4.340 0.000 0.000 0.281 41 L C 0.018 176.922 176.870 0.057 0.000 1.033 41 L CA -0.031 54.836 54.840 0.045 0.000 0.848 41 L CB 1.685 43.761 42.059 0.027 0.000 1.226 41 L HN 0.758 nan 8.230 nan 0.000 0.429 42 T N 1.479 116.067 114.554 0.058 0.000 2.854 42 T HA -0.012 4.338 4.350 0.000 0.000 0.336 42 T C 1.540 176.271 174.700 0.053 0.000 1.095 42 T CA 0.505 62.645 62.100 0.067 0.000 1.118 42 T CB 0.788 69.618 68.868 -0.065 0.000 1.025 42 T HN 0.728 nan 8.240 nan 0.000 0.549 43 A N 2.476 125.354 122.820 0.096 0.000 1.972 43 A HA -0.130 4.190 4.320 0.000 0.000 0.219 43 A C 2.324 179.917 177.584 0.016 0.000 1.169 43 A CA 1.275 53.343 52.037 0.052 0.000 0.635 43 A CB -0.330 18.748 19.000 0.130 0.000 0.810 43 A HN 0.827 nan 8.150 nan 0.000 0.446 44 R N -0.951 119.554 120.500 0.007 0.000 2.112 44 R HA 0.002 4.342 4.340 0.000 0.000 0.216 44 R C 2.341 178.640 176.300 -0.002 0.000 1.080 44 R CA 0.975 57.072 56.100 -0.005 0.000 0.996 44 R CB -0.307 29.976 30.300 -0.028 0.000 0.902 44 R HN 0.642 nan 8.270 nan 0.000 0.449 45 Q N 1.175 120.972 119.800 -0.005 0.000 2.030 45 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 45 Q C 2.287 178.314 176.000 0.045 0.000 0.986 45 Q CA 1.823 57.632 55.803 0.009 0.000 0.843 45 Q CB -0.286 28.456 28.738 0.007 0.000 0.904 45 Q HN 0.483 nan 8.270 nan 0.000 0.420 46 I N -2.044 118.560 120.570 0.056 0.000 3.001 46 I HA -0.064 4.106 4.170 0.000 0.000 0.268 46 I C 1.778 177.979 176.117 0.140 0.000 1.267 46 I CA 1.097 62.469 61.300 0.119 0.000 1.472 46 I CB -0.149 37.858 38.000 0.012 0.000 1.089 46 I HN 0.089 nan 8.210 nan 0.000 0.468 47 E N 1.639 121.880 120.200 0.067 0.000 2.307 47 E HA 0.125 4.475 4.350 0.000 0.000 0.195 47 E C 2.258 178.885 176.600 0.045 0.000 0.975 47 E CA 0.938 57.373 56.400 0.058 0.000 0.878 47 E CB 0.489 30.204 29.700 0.025 0.000 0.845 47 E HN 0.574 nan 8.360 nan 0.000 0.488 48 A N 1.200 124.037 122.820 0.028 0.000 1.897 48 A HA 0.029 4.349 4.320 0.000 0.000 0.215 48 A C 2.375 179.953 177.584 -0.010 0.000 1.181 48 A CA 1.569 53.610 52.037 0.006 0.000 0.620 48 A CB -0.497 18.500 19.000 -0.004 0.000 0.821 48 A HN 0.239 nan 8.150 nan 0.000 0.443 49 A N -0.153 122.662 122.820 -0.007 0.000 1.908 49 A HA -0.212 4.108 4.320 0.000 0.000 0.218 49 A C 2.285 179.758 177.584 -0.184 0.000 1.181 49 A CA 1.818 53.797 52.037 -0.096 0.000 0.627 49 A CB -0.518 18.446 19.000 -0.060 0.000 0.818 49 A HN 0.529 nan 8.150 nan 0.000 0.445 50 R N -0.579 119.915 120.500 -0.010 0.000 2.090 50 R HA -0.105 4.235 4.340 0.000 0.000 0.228 50 R C 2.419 178.723 176.300 0.007 0.000 1.110 50 R CA 1.405 57.535 56.100 0.051 0.000 0.973 50 R CB -0.277 30.165 30.300 0.236 0.000 0.869 50 R HN 0.589 nan 8.270 nan 0.000 0.440 51 R N 0.175 120.679 120.500 0.007 0.000 2.075 51 R HA -0.104 4.236 4.340 0.000 0.000 0.230 51 R C 2.142 178.435 176.300 -0.011 0.000 1.140 51 R CA 1.852 57.954 56.100 0.003 0.000 0.928 51 R CB -0.477 29.825 30.300 0.003 0.000 0.834 51 R HN 0.259 nan 8.270 nan 0.000 0.429 52 A N 1.194 123.998 122.820 -0.025 0.000 2.024 52 A HA -0.216 4.104 4.320 0.000 0.000 0.220 52 A C 2.205 179.774 177.584 -0.024 0.000 1.164 52 A CA 1.730 53.751 52.037 -0.026 0.000 0.643 52 A CB -0.667 18.313 19.000 -0.034 0.000 0.806 52 A HN 0.655 nan 8.150 nan 0.000 0.451 53 M N -0.722 118.853 119.600 -0.042 0.000 2.099 53 M HA -0.126 4.354 4.480 0.000 0.000 0.262 53 M C 1.910 178.227 176.300 0.029 0.000 1.067 53 M CA 2.389 57.683 55.300 -0.009 0.000 1.124 53 M CB -0.508 32.038 32.600 -0.090 0.000 1.353 53 M HN 0.304 nan 8.290 nan 0.000 0.410 54 T N 0.389 114.954 114.554 0.017 0.000 2.867 54 T HA -0.111 4.239 4.350 0.000 0.000 0.268 54 T C 1.714 176.417 174.700 0.005 0.000 1.057 54 T CA 1.383 63.493 62.100 0.017 0.000 1.136 54 T CB -0.352 68.525 68.868 0.014 0.000 0.874 54 T HN 0.343 nan 8.240 nan 0.000 0.466 55 R N 1.827 122.327 120.500 0.001 0.000 2.112 55 R HA -0.129 4.211 4.340 0.000 0.000 0.242 55 R C 2.416 178.712 176.300 -0.007 0.000 1.137 55 R CA 2.058 58.155 56.100 -0.005 0.000 0.944 55 R CB -1.143 29.152 30.300 -0.007 0.000 0.857 55 R HN 0.404 nan 8.270 nan 0.000 0.435 56 A N -0.229 122.587 122.820 -0.007 0.000 1.834 56 A HA -0.180 4.140 4.320 0.000 0.000 0.216 56 A C 2.326 179.899 177.584 -0.019 0.000 1.203 56 A CA 2.618 54.646 52.037 -0.014 0.000 0.621 56 A CB -1.428 17.563 19.000 -0.015 0.000 0.841 56 A HN 0.347 nan 8.150 nan 0.000 0.446 57 V N -2.856 117.048 119.914 -0.017 0.000 2.370 57 V HA -0.159 3.961 4.120 0.000 0.000 0.252 57 V C 1.046 177.129 176.094 -0.019 0.000 1.068 57 V CA 2.119 64.406 62.300 -0.023 0.000 1.061 57 V CB -1.525 30.287 31.823 -0.019 0.000 0.656 57 V HN 0.733 nan 8.190 nan 0.000 0.455 58 K N -1.271 119.121 120.400 -0.013 0.000 1.399 58 K HA -0.235 4.085 4.320 0.000 0.000 0.733 58 K C 0.474 177.066 176.600 -0.013 0.000 1.997 58 K CA 1.027 57.307 56.287 -0.012 0.000 1.105 58 K CB -0.958 31.534 32.500 -0.013 0.000 2.031 58 K HN 0.444 nan 8.250 nan 0.000 0.456 59 R N 2.403 122.896 120.500 -0.012 0.000 3.152 59 R HA -0.034 4.306 4.340 0.000 0.000 0.209 59 R C -0.782 175.509 176.300 -0.016 0.000 1.649 59 R CA 0.827 56.919 56.100 -0.013 0.000 1.185 59 R CB -0.461 29.833 30.300 -0.010 0.000 1.258 59 R HN 0.243 nan 8.270 nan 0.000 0.656 60 Q N 0.932 120.720 119.800 -0.021 0.000 2.263 60 Q HA 0.341 4.681 4.340 0.000 0.000 0.262 60 Q C -0.287 175.694 176.000 -0.032 0.000 0.984 60 Q CA -0.163 55.626 55.803 -0.023 0.000 0.813 60 Q CB 2.336 31.061 28.738 -0.021 0.000 1.299 60 Q HN 0.739 nan 8.270 nan 0.000 0.428 61 G N 2.323 111.101 108.800 -0.037 0.000 2.584 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.229 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.229 61 G C -1.030 173.800 174.900 -0.117 0.000 1.320 61 G CA -0.304 44.763 45.100 -0.056 0.000 0.891 61 G HN 0.473 nan 8.290 nan 0.000 0.573 62 K N -0.910 119.373 120.400 -0.196 0.000 2.328 62 K HA 0.831 5.151 4.320 0.000 0.000 0.246 62 K C -1.127 175.206 176.600 -0.445 0.000 0.955 62 K CA -0.798 55.235 56.287 -0.423 0.000 0.817 62 K CB 1.431 33.493 32.500 -0.730 0.000 1.208 62 K HN 0.632 nan 8.250 nan 0.000 0.432 63 I N 3.071 123.318 120.570 -0.539 0.000 2.500 63 I HA 0.416 4.586 4.170 0.000 0.000 0.286 63 I C -1.310 174.596 176.117 -0.352 0.000 1.063 63 I CA -0.295 60.837 61.300 -0.280 0.000 1.062 63 I CB 1.176 39.136 38.000 -0.065 0.000 1.223 63 I HN 0.428 nan 8.210 nan 0.000 0.435 64 W N 6.897 128.238 121.300 0.068 0.000 2.761 64 W HA 0.663 5.323 4.660 0.000 0.000 0.340 64 W C -0.687 175.783 176.519 -0.082 0.000 1.072 64 W CA -0.837 56.476 57.345 -0.055 0.000 1.215 64 W CB 1.837 31.193 29.460 -0.173 0.000 1.420 64 W HN 0.154 nan 8.180 nan 0.000 0.519 65 I N 2.708 123.324 120.570 0.076 0.000 2.448 65 I HA 0.292 4.462 4.170 0.000 0.000 0.281 65 I C 1.148 177.191 176.117 -0.123 0.000 1.027 65 I CA -0.648 60.572 61.300 -0.133 0.000 1.111 65 I CB 1.955 39.852 38.000 -0.172 0.000 1.236 65 I HN 0.395 nan 8.210 nan 0.000 0.452 66 R N 2.842 123.256 120.500 -0.144 0.000 2.093 66 R HA 0.042 4.382 4.340 0.000 0.000 0.224 66 R C 0.675 176.947 176.300 -0.047 0.000 1.101 66 R CA 0.842 56.880 56.100 -0.102 0.000 0.979 66 R CB 0.275 30.539 30.300 -0.061 0.000 0.877 66 R HN 0.588 nan 8.270 nan 0.000 0.441 67 V N -0.510 119.358 119.914 -0.077 0.000 2.614 67 V HA 0.255 4.375 4.120 0.000 0.000 0.291 67 V C -0.388 175.726 176.094 0.033 0.000 1.049 67 V CA -0.371 61.914 62.300 -0.026 0.000 1.038 67 V CB 0.566 32.349 31.823 -0.068 0.000 0.980 67 V HN -0.016 nan 8.190 nan 0.000 0.481 68 F N 6.090 126.001 119.950 -0.065 0.000 2.540 68 F HA 0.656 5.183 4.527 0.000 0.000 0.317 68 F C -1.754 174.033 175.800 -0.021 0.000 1.104 68 F CA -2.150 55.816 58.000 -0.057 0.000 0.913 68 F CB 2.366 41.328 39.000 -0.064 0.000 1.170 68 F HN 0.419 nan 8.300 nan 0.000 0.450 69 P HA -0.262 nan 4.420 nan 0.000 0.209 69 P C 0.520 177.821 177.300 0.001 0.000 1.080 69 P CA 2.904 65.799 63.100 -0.341 0.000 0.971 69 P CB 0.056 31.393 31.700 -0.606 0.000 0.768 70 D N -3.168 117.308 120.400 0.127 0.000 4.195 70 D HA -0.228 4.412 4.640 0.000 0.000 0.198 70 D C 0.242 176.732 176.300 0.317 0.000 1.063 70 D CA 1.977 56.167 54.000 0.317 0.000 2.321 70 D CB -1.584 39.397 40.800 0.301 0.000 1.163 70 D HN 0.259 nan 8.370 nan 0.000 0.415 71 K N 1.016 121.577 120.400 0.269 0.000 2.322 71 K HA 0.320 4.640 4.320 0.000 0.000 0.283 71 K C -2.126 174.649 176.600 0.292 0.000 1.042 71 K CA -1.011 55.425 56.287 0.248 0.000 0.958 71 K CB 1.488 34.066 32.500 0.130 0.000 0.984 71 K HN -0.045 nan 8.250 nan 0.000 0.473 72 P HA -0.103 nan 4.420 nan 0.000 0.204 72 P C -0.636 176.410 177.300 -0.424 0.000 1.012 72 P CA 0.202 63.126 63.100 -0.293 0.000 0.835 72 P CB 0.084 31.633 31.700 -0.252 0.000 0.603 73 I N -2.612 117.736 120.570 -0.369 0.000 7.237 73 I HA -0.105 4.065 4.170 0.000 0.000 0.231 73 I C -0.402 175.416 176.117 -0.498 0.000 1.837 73 I CA 0.154 61.198 61.300 -0.428 0.000 2.037 73 I CB -2.075 35.590 38.000 -0.557 0.000 3.618 73 I HN 0.313 nan 8.210 nan 0.000 0.169 74 T N 3.990 118.355 114.554 -0.315 0.000 2.893 74 T HA 0.927 5.277 4.350 0.000 0.000 0.291 74 T C -0.555 174.058 174.700 -0.146 0.000 1.028 74 T CA -0.862 61.098 62.100 -0.233 0.000 0.995 74 T CB 3.153 71.926 68.868 -0.159 0.000 1.051 74 T HN 0.486 nan 8.240 nan 0.000 0.470 75 E N 0.826 120.968 120.200 -0.097 0.000 2.292 75 E HA 0.342 4.692 4.350 0.000 0.000 0.272 75 E C -1.192 175.393 176.600 -0.025 0.000 0.881 75 E CA -0.945 55.433 56.400 -0.036 0.000 0.754 75 E CB 2.807 32.515 29.700 0.014 0.000 1.201 75 E HN 0.568 nan 8.360 nan 0.000 0.425 76 K N 3.534 123.924 120.400 -0.016 0.000 2.285 76 K HA 0.208 4.528 4.320 0.000 0.000 0.286 76 K C -1.876 174.722 176.600 -0.004 0.000 1.072 76 K CA -1.627 54.652 56.287 -0.013 0.000 0.913 76 K CB 0.507 33.000 32.500 -0.012 0.000 1.067 76 K HN 0.240 nan 8.250 nan 0.000 0.479 77 P HA -0.278 nan 4.420 nan 0.000 0.223 77 P C 0.427 177.729 177.300 0.003 0.000 1.031 77 P CA 0.382 63.482 63.100 0.001 0.000 0.993 77 P CB 0.267 31.967 31.700 -0.001 0.000 0.599 78 L N -2.694 118.530 121.223 0.002 0.000 3.635 78 L HA 0.362 4.702 4.340 0.000 0.000 0.185 78 L C 1.141 178.011 176.870 0.001 0.000 1.293 78 L CA 0.673 55.515 54.840 0.002 0.000 1.200 78 L CB -1.051 41.010 42.059 0.002 0.000 1.655 78 L HN 0.058 nan 8.230 nan 0.000 0.762 79 A N 0.924 123.745 122.820 0.001 0.000 2.604 79 A HA 0.274 4.594 4.320 0.000 0.000 0.248 79 A C -0.021 177.563 177.584 -0.001 0.000 1.466 79 A CA 0.121 52.158 52.037 -0.000 0.000 1.222 79 A CB -1.038 17.962 19.000 0.000 0.000 0.945 79 A HN 0.156 nan 8.150 nan 0.000 0.600 80 V N 0.031 119.944 119.914 -0.001 0.000 2.483 80 V HA 0.483 4.603 4.120 0.000 0.000 0.295 80 V C 0.318 176.411 176.094 -0.002 0.000 1.035 80 V CA -1.035 61.264 62.300 -0.002 0.000 0.896 80 V CB 1.124 32.945 31.823 -0.003 0.000 0.986 80 V HN 0.727 nan 8.190 nan 0.000 0.447 81 R N 5.414 125.913 120.500 -0.002 0.000 2.784 81 R HA 0.267 4.607 4.340 0.000 0.000 0.266 81 R C 0.433 176.731 176.300 -0.004 0.000 1.044 81 R CA -0.081 56.017 56.100 -0.003 0.000 1.151 81 R CB 0.213 30.512 30.300 -0.003 0.000 1.037 81 R HN 0.655 nan 8.270 nan 0.000 0.478 82 M N 0.856 120.453 119.600 -0.004 0.000 2.198 82 M HA 0.111 4.591 4.480 0.000 0.000 0.315 82 M C 0.823 177.119 176.300 -0.006 0.000 1.134 82 M CA 0.308 55.605 55.300 -0.006 0.000 1.171 82 M CB 0.253 32.849 32.600 -0.006 0.000 1.413 82 M HN 0.851 nan 8.290 nan 0.000 0.467 83 G N 2.779 111.575 108.800 -0.007 0.000 2.256 83 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 83 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 83 G C 0.293 175.190 174.900 -0.004 0.000 0.485 83 G CA 0.234 45.330 45.100 -0.006 0.000 1.003 83 G HN 0.699 nan 8.290 nan 0.000 0.360 84 K N 0.812 121.210 120.400 -0.004 0.000 3.017 84 K HA 0.429 4.749 4.320 0.000 0.000 0.178 84 K C 0.530 177.129 176.600 -0.002 0.000 1.103 84 K CA 0.207 56.492 56.287 -0.002 0.000 1.084 84 K CB 0.530 33.028 32.500 -0.002 0.000 0.711 84 K HN 2.089 nan 8.250 nan 0.000 0.416 85 G N 1.477 110.276 108.800 -0.002 0.000 2.406 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.680 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.680 85 G C -1.470 173.428 174.900 -0.004 0.000 1.338 85 G CA -1.030 44.070 45.100 -0.001 0.000 0.941 85 G HN 0.048 nan 8.290 nan 0.000 0.633 86 K N 0.940 121.338 120.400 -0.003 0.000 2.262 86 K HA 0.512 4.832 4.320 0.000 0.000 0.288 86 K C 1.188 177.775 176.600 -0.022 0.000 1.090 86 K CA 0.217 56.498 56.287 -0.010 0.000 0.918 86 K CB -0.068 32.431 32.500 -0.002 0.000 1.139 86 K HN 1.228 nan 8.250 nan 0.000 0.462 87 G N 3.770 112.554 108.800 -0.026 0.000 2.349 87 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 87 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 87 G C -0.053 174.816 174.900 -0.052 0.000 1.240 87 G CA -0.416 44.664 45.100 -0.033 0.000 0.870 87 G HN 0.893 nan 8.290 nan 0.000 0.528 88 N N -0.062 118.608 118.700 -0.051 0.000 2.399 88 N HA 0.276 5.016 4.740 0.000 0.000 0.250 88 N C 0.449 175.889 175.510 -0.117 0.000 1.272 88 N CA -0.229 52.778 53.050 -0.072 0.000 0.928 88 N CB 0.521 38.978 38.487 -0.050 0.000 1.158 88 N HN 0.642 nan 8.380 nan 0.000 0.463 89 V N -2.796 117.017 119.914 -0.169 0.000 2.999 89 V HA 0.146 4.266 4.120 0.000 0.000 0.307 89 V C 0.620 176.574 176.094 -0.235 0.000 1.084 89 V CA 0.137 62.264 62.300 -0.289 0.000 1.155 89 V CB 0.047 31.611 31.823 -0.432 0.000 0.975 89 V HN 0.873 nan 8.190 nan 0.000 0.490 90 E N 1.502 121.529 120.200 -0.288 0.000 2.550 90 E HA 0.233 4.583 4.350 0.000 0.000 0.206 90 E C -0.747 175.847 176.600 -0.010 0.000 0.845 90 E CA 0.237 56.576 56.400 -0.101 0.000 1.461 90 E CB 1.397 31.112 29.700 0.024 0.000 1.452 90 E HN 0.926 nan 8.360 nan 0.000 0.780 91 Y N -1.969 118.196 120.300 -0.225 0.000 2.581 91 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 91 Y C -1.596 174.158 175.900 -0.244 0.000 1.108 91 Y CA -1.855 56.157 58.100 -0.147 0.000 1.033 91 Y CB 0.203 38.645 38.460 -0.029 0.000 1.318 91 Y HN -0.196 nan 8.280 nan 0.000 0.459 92 W N 1.782 123.131 121.300 0.082 0.000 2.415 92 W HA 0.752 5.412 4.660 -0.000 0.000 0.355 92 W C -0.786 175.779 176.519 0.077 0.000 1.161 92 W CA -0.994 56.348 57.345 -0.004 0.000 1.315 92 W CB 1.577 31.022 29.460 -0.025 0.000 1.261 92 W HN 0.542 nan 8.180 nan 0.000 0.636 93 V N 1.037 121.104 119.914 0.255 0.000 3.000 93 V HA 0.775 4.895 4.120 0.000 0.000 0.300 93 V C -1.501 174.660 176.094 0.112 0.000 1.251 93 V CA -1.101 61.303 62.300 0.174 0.000 0.972 93 V CB 1.785 33.721 31.823 0.188 0.000 1.065 93 V HN 0.755 nan 8.190 nan 0.000 0.431 94 A N 6.380 129.239 122.820 0.066 0.000 2.273 94 A HA 0.741 5.061 4.320 0.000 0.000 0.320 94 A C -0.777 176.838 177.584 0.051 0.000 1.358 94 A CA -0.530 51.538 52.037 0.052 0.000 0.910 94 A CB 0.424 19.433 19.000 0.014 0.000 1.159 94 A HN 0.952 nan 8.150 nan 0.000 0.526 95 L N 3.872 125.130 121.223 0.058 0.000 2.742 95 L HA 0.078 4.418 4.340 0.000 0.000 0.275 95 L C 0.528 177.423 176.870 0.041 0.000 1.141 95 L CA 0.906 55.775 54.840 0.048 0.000 0.987 95 L CB -1.075 41.012 42.059 0.046 0.000 1.319 95 L HN 0.649 nan 8.230 nan 0.000 0.478 96 I N 1.705 122.296 120.570 0.036 0.000 2.577 96 I HA 0.647 4.817 4.170 0.000 0.000 0.305 96 I C -0.312 175.823 176.117 0.031 0.000 0.986 96 I CA -0.678 60.641 61.300 0.031 0.000 1.189 96 I CB 1.513 39.529 38.000 0.026 0.000 1.355 96 I HN 0.580 nan 8.210 nan 0.000 0.476 97 Q N 3.322 123.140 119.800 0.030 0.000 2.413 97 Q HA 0.614 4.954 4.340 0.000 0.000 0.276 97 Q C -2.944 173.073 176.000 0.030 0.000 1.099 97 Q CA -2.568 53.252 55.803 0.028 0.000 0.814 97 Q CB 0.862 29.615 28.738 0.026 0.000 1.379 97 Q HN 0.410 nan 8.270 nan 0.000 0.436 98 P HA 0.021 nan 4.420 nan 0.000 0.257 98 P C 0.690 178.009 177.300 0.032 0.000 1.162 98 P CA 2.239 65.358 63.100 0.032 0.000 0.762 98 P CB -0.018 31.700 31.700 0.029 0.000 0.753 99 G N 2.601 111.424 108.800 0.037 0.000 2.376 99 G HA2 -0.198 3.762 3.960 0.000 0.000 0.208 99 G HA3 -0.198 3.762 3.960 0.000 0.000 0.208 99 G C 0.184 175.108 174.900 0.039 0.000 1.032 99 G CA -0.505 44.618 45.100 0.037 0.000 0.641 99 G HN 0.505 nan 8.290 nan 0.000 0.503 100 K N 1.668 122.089 120.400 0.035 0.000 2.440 100 K HA 0.211 4.531 4.320 0.000 0.000 0.275 100 K C 0.514 177.137 176.600 0.038 0.000 1.082 100 K CA 0.330 56.636 56.287 0.033 0.000 1.135 100 K CB 0.713 33.228 32.500 0.026 0.000 0.864 100 K HN 0.618 nan 8.250 nan 0.000 0.479 101 V N 7.180 127.121 119.914 0.044 0.000 2.439 101 V HA -0.055 4.065 4.120 0.000 0.000 0.271 101 V C 1.315 177.427 176.094 0.030 0.000 1.040 101 V CA -0.260 62.075 62.300 0.059 0.000 1.002 101 V CB 0.214 32.086 31.823 0.081 0.000 1.000 101 V HN 0.547 nan 8.190 nan 0.000 0.477 102 L N 7.046 128.289 121.223 0.034 0.000 2.004 102 L HA 0.183 4.523 4.340 0.000 0.000 0.205 102 L C 0.586 177.337 176.870 -0.199 0.000 1.089 102 L CA 1.629 56.421 54.840 -0.079 0.000 0.756 102 L CB -1.296 40.806 42.059 0.071 0.000 0.900 102 L HN 0.617 nan 8.230 nan 0.000 0.440 103 Y N -0.963 119.303 120.300 -0.057 0.000 2.631 103 Y HA 0.580 5.130 4.550 0.000 0.000 0.328 103 Y C 0.219 176.218 175.900 0.166 0.000 1.118 103 Y CA -1.122 56.971 58.100 -0.013 0.000 1.206 103 Y CB 0.956 39.292 38.460 -0.206 0.000 1.337 103 Y HN 0.077 nan 8.280 nan 0.000 0.515 104 E N 0.406 120.898 120.200 0.487 0.000 2.413 104 E HA 0.554 4.904 4.350 0.000 0.000 0.277 104 E C -1.644 175.255 176.600 0.498 0.000 0.958 104 E CA -1.081 55.652 56.400 0.555 0.000 0.779 104 E CB 3.192 33.249 29.700 0.594 0.000 1.278 104 E HN 0.501 nan 8.360 nan 0.000 0.456 105 M N 0.930 120.783 119.600 0.422 0.000 2.619 105 M HA 0.325 4.805 4.480 0.000 0.000 0.297 105 M C -1.118 175.317 176.300 0.224 0.000 1.229 105 M CA 0.080 55.519 55.300 0.232 0.000 0.860 105 M CB 1.949 34.610 32.600 0.102 0.000 1.741 105 M HN 0.502 nan 8.290 nan 0.000 0.462 106 D N 0.011 120.483 120.400 0.121 0.000 1.979 106 D HA 0.239 4.879 4.640 0.000 0.000 0.399 106 D C 1.002 177.369 176.300 0.112 0.000 1.016 106 D CA 0.724 54.809 54.000 0.143 0.000 0.928 106 D CB 0.389 41.234 40.800 0.075 0.000 1.739 106 D HN 0.745 nan 8.370 nan 0.000 0.537 107 G N 0.853 109.678 108.800 0.043 0.000 3.279 107 G HA2 0.401 4.361 3.960 0.000 0.000 0.230 107 G HA3 0.401 4.361 3.960 0.000 0.000 0.230 107 G C -0.054 174.865 174.900 0.032 0.000 1.230 107 G CA 0.486 45.603 45.100 0.028 0.000 0.891 107 G HN 0.249 nan 8.290 nan 0.000 0.518 108 V N -0.912 119.038 119.914 0.060 0.000 2.971 108 V HA 0.425 4.545 4.120 0.000 0.000 0.281 108 V C -2.680 173.427 176.094 0.023 0.000 1.470 108 V CA -1.581 60.733 62.300 0.024 0.000 0.966 108 V CB 2.361 34.163 31.823 -0.035 0.000 1.156 108 V HN 0.067 nan 8.190 nan 0.000 0.441 109 P HA 0.221 nan 4.420 nan 0.000 0.271 109 P C -0.632 176.527 177.300 -0.235 0.000 1.233 109 P CA -0.106 63.003 63.100 0.016 0.000 0.789 109 P CB 0.224 31.948 31.700 0.040 0.000 0.951 110 E N 0.837 120.839 120.200 -0.330 0.000 1.909 110 E HA -0.054 4.296 4.350 0.000 0.000 0.253 110 E C 0.193 176.638 176.600 -0.258 0.000 1.268 110 E CA 0.119 56.247 56.400 -0.454 0.000 0.999 110 E CB -0.129 29.423 29.700 -0.246 0.000 1.072 110 E HN 0.409 nan 8.360 nan 0.000 0.428 111 E N 2.749 122.778 120.200 -0.286 0.000 2.628 111 E HA -0.053 4.297 4.350 0.000 0.000 0.275 111 E C 0.527 176.988 176.600 -0.231 0.000 1.118 111 E CA -0.360 55.907 56.400 -0.221 0.000 1.989 111 E CB -0.547 29.068 29.700 -0.140 0.000 2.738 111 E HN 0.360 nan 8.360 nan 0.000 1.053 112 L N 1.110 122.216 121.223 -0.196 0.000 2.645 112 L HA 0.465 4.805 4.340 0.000 0.000 0.235 112 L C 1.033 177.769 176.870 -0.223 0.000 1.150 112 L CA 1.382 56.120 54.840 -0.170 0.000 0.911 112 L CB -0.628 41.362 42.059 -0.114 0.000 1.077 112 L HN 0.442 nan 8.230 nan 0.000 0.438 113 A N -0.361 122.261 122.820 -0.330 0.000 1.969 113 A HA -0.007 4.313 4.320 0.000 0.000 0.205 113 A C 2.289 179.561 177.584 -0.521 0.000 1.364 113 A CA 0.174 51.949 52.037 -0.438 0.000 0.756 113 A CB -0.266 18.412 19.000 -0.538 0.000 0.988 113 A HN 0.321 nan 8.150 nan 0.000 0.490 114 R N -0.204 119.922 120.500 -0.623 0.000 2.152 114 R HA -0.088 4.252 4.340 0.000 0.000 0.232 114 R C 1.656 177.637 176.300 -0.532 0.000 1.117 114 R CA 1.551 56.989 56.100 -1.104 0.000 0.981 114 R CB -0.036 29.480 30.300 -1.306 0.000 0.870 114 R HN 0.496 nan 8.270 nan 0.000 0.451 115 E N -0.535 119.463 120.200 -0.337 0.000 2.447 115 E HA 0.009 4.359 4.350 0.000 0.000 0.195 115 E C 1.102 177.645 176.600 -0.095 0.000 1.028 115 E CA 0.538 56.825 56.400 -0.188 0.000 0.876 115 E CB 0.529 30.134 29.700 -0.158 0.000 0.885 115 E HN 0.442 nan 8.360 nan 0.000 0.500 116 A N 0.019 122.784 122.820 -0.093 0.000 2.132 116 A HA 0.015 4.335 4.320 0.000 0.000 0.213 116 A C 0.935 178.692 177.584 0.288 0.000 1.154 116 A CA 0.163 52.220 52.037 0.033 0.000 0.753 116 A CB -0.110 18.887 19.000 -0.006 0.000 0.826 116 A HN 0.084 nan 8.150 nan 0.000 0.469 117 F N -0.380 119.544 119.950 -0.043 0.000 2.713 117 F HA 0.341 4.868 4.527 -0.000 0.000 0.294 117 F C 1.617 177.392 175.800 -0.043 0.000 1.152 117 F CA -0.170 57.824 58.000 -0.010 0.000 1.385 117 F CB 0.313 39.412 39.000 0.166 0.000 0.981 117 F HN 0.136 nan 8.300 nan 0.000 0.514 118 K N -0.073 120.386 120.400 0.099 0.000 2.436 118 K HA 0.226 4.546 4.320 0.000 0.000 0.198 118 K C 1.554 178.156 176.600 0.004 0.000 1.174 118 K CA 0.289 56.589 56.287 0.021 0.000 0.951 118 K CB 0.308 32.789 32.500 -0.032 0.000 1.040 118 K HN 0.367 nan 8.250 nan 0.000 0.536 119 L N 0.462 121.689 121.223 0.007 0.000 2.592 119 L HA 0.192 4.532 4.340 0.000 0.000 0.227 119 L C 1.347 178.200 176.870 -0.028 0.000 1.127 119 L CA 0.377 55.210 54.840 -0.011 0.000 0.884 119 L CB 0.230 42.282 42.059 -0.012 0.000 1.065 119 L HN 0.077 nan 8.230 nan 0.000 0.457 120 A N -1.524 121.271 122.820 -0.042 0.000 2.138 120 A HA 0.348 4.668 4.320 0.000 0.000 0.203 120 A C 2.141 179.649 177.584 -0.126 0.000 1.286 120 A CA 0.600 52.563 52.037 -0.124 0.000 0.929 120 A CB -0.151 18.701 19.000 -0.247 0.000 0.975 120 A HN 0.278 nan 8.150 nan 0.000 0.480 121 A N 0.343 123.121 122.820 -0.070 0.000 2.024 121 A HA 0.177 4.497 4.320 0.000 0.000 0.220 121 A C 2.162 179.732 177.584 -0.024 0.000 1.164 121 A CA 1.859 53.873 52.037 -0.038 0.000 0.643 121 A CB -0.631 18.378 19.000 0.015 0.000 0.806 121 A HN 1.097 nan 8.150 nan 0.000 0.451 122 A N -0.998 121.807 122.820 -0.026 0.000 2.206 122 A HA 0.067 4.387 4.320 0.000 0.000 0.211 122 A C 1.629 179.201 177.584 -0.020 0.000 1.158 122 A CA 0.889 52.916 52.037 -0.018 0.000 0.761 122 A CB -0.063 18.927 19.000 -0.017 0.000 0.801 122 A HN 0.301 nan 8.150 nan 0.000 0.473 123 K N -0.286 120.096 120.400 -0.030 0.000 2.374 123 K HA 0.335 4.655 4.320 0.000 0.000 0.196 123 K C -0.035 176.558 176.600 -0.011 0.000 1.023 123 K CA 0.103 56.376 56.287 -0.025 0.000 1.103 123 K CB 0.024 32.504 32.500 -0.035 0.000 0.848 123 K HN 0.438 nan 8.250 nan 0.000 0.528 124 L N 2.022 123.241 121.223 -0.006 0.000 2.352 124 L HA 0.307 4.647 4.340 0.000 0.000 0.269 124 L C -1.422 175.455 176.870 0.011 0.000 1.034 124 L CA -1.654 53.194 54.840 0.013 0.000 0.806 124 L CB 1.007 43.080 42.059 0.024 0.000 1.244 124 L HN -0.167 nan 8.230 nan 0.000 0.447 125 P HA 0.242 nan 4.420 nan 0.000 0.266 125 P C -0.804 176.507 177.300 0.019 0.000 1.381 125 P CA 0.177 63.285 63.100 0.013 0.000 0.940 125 P CB 0.172 31.880 31.700 0.013 0.000 1.435 126 I N -2.521 118.063 120.570 0.025 0.000 2.586 126 I HA 0.344 4.514 4.170 0.000 0.000 0.288 126 I C -0.162 175.974 176.117 0.032 0.000 1.147 126 I CA -2.222 59.095 61.300 0.028 0.000 1.047 126 I CB 1.252 39.271 38.000 0.032 0.000 1.244 126 I HN -0.215 nan 8.210 nan 0.000 0.429 127 K N 2.999 123.417 120.400 0.030 0.000 2.513 127 K HA 0.247 4.567 4.320 0.000 0.000 0.275 127 K C -0.104 176.525 176.600 0.047 0.000 1.025 127 K CA 0.387 56.695 56.287 0.036 0.000 1.125 127 K CB -0.568 31.952 32.500 0.034 0.000 0.843 127 K HN 0.854 nan 8.250 nan 0.000 0.486 128 T N -0.505 114.084 114.554 0.058 0.000 2.900 128 T HA 0.333 4.683 4.350 0.000 0.000 0.295 128 T C -0.352 174.413 174.700 0.109 0.000 1.044 128 T CA -0.867 61.279 62.100 0.077 0.000 0.995 128 T CB 2.103 71.015 68.868 0.073 0.000 1.072 128 T HN 0.588 nan 8.240 nan 0.000 0.473 129 T N 0.897 115.529 114.554 0.131 0.000 2.922 129 T HA 0.682 5.032 4.350 0.000 0.000 0.281 129 T C -1.452 173.412 174.700 0.274 0.000 1.005 129 T CA -0.768 61.440 62.100 0.180 0.000 0.982 129 T CB 0.829 69.782 68.868 0.143 0.000 1.158 129 T HN 0.543 nan 8.240 nan 0.000 0.566 130 F N 1.821 121.851 119.950 0.134 0.000 2.450 130 F HA 0.701 5.228 4.527 0.000 0.000 0.332 130 F C -0.857 175.051 175.800 0.181 0.000 1.093 130 F CA -0.612 57.501 58.000 0.187 0.000 1.003 130 F CB 1.191 40.279 39.000 0.147 0.000 1.151 130 F HN 0.249 nan 8.300 nan 0.000 0.474 131 V N 4.682 124.314 119.914 -0.469 0.000 2.769 131 V HA 0.412 4.532 4.120 0.000 0.000 0.312 131 V C 0.265 176.192 176.094 -0.278 0.000 1.061 131 V CA -0.151 62.009 62.300 -0.234 0.000 0.931 131 V CB 1.567 33.349 31.823 -0.069 0.000 1.010 131 V HN 0.976 nan 8.190 nan 0.000 0.433 132 T N 0.932 115.442 114.554 -0.075 0.000 3.241 132 T HA 0.257 4.607 4.350 0.000 0.000 0.191 132 T C 0.995 175.593 174.700 -0.170 0.000 0.706 132 T CA 0.904 62.988 62.100 -0.027 0.000 2.251 132 T CB 0.367 69.260 68.868 0.041 0.000 2.592 132 T HN 0.641 nan 8.240 nan 0.000 0.351 133 K N -0.737 119.574 120.400 -0.147 0.000 2.770 133 K HA 0.217 4.537 4.320 0.000 0.000 0.195 133 K C -0.890 175.654 176.600 -0.094 0.000 1.515 133 K CA 0.510 56.695 56.287 -0.171 0.000 1.199 133 K CB 0.569 32.918 32.500 -0.252 0.000 1.681 133 K HN 0.650 nan 8.250 nan 0.000 0.586 134 T N 1.003 115.518 114.554 -0.065 0.000 0.543 134 T HA -0.109 4.241 4.350 0.000 0.000 0.774 134 T C 0.540 175.212 174.700 -0.047 0.000 0.992 134 T CA 0.363 62.438 62.100 -0.042 0.000 4.075 134 T CB -0.458 68.390 68.868 -0.034 0.000 2.302 134 T HN 0.088 nan 8.240 nan 0.000 0.398 135 V N 3.590 123.483 119.914 -0.034 0.000 2.344 135 V HA 0.197 4.317 4.120 0.000 0.000 0.198 135 V C 1.641 177.713 176.094 -0.036 0.000 1.042 135 V CA 1.080 63.360 62.300 -0.034 0.000 1.150 135 V CB -0.152 31.657 31.823 -0.023 0.000 0.716 135 V HN 0.884 nan 8.190 nan 0.000 0.472 136 M N 0.000 119.583 119.600 -0.028 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 136 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411