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 2vhm_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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.680 32.600 0.134 0.000 1.302 2 L N 0.475 121.734 121.223 0.062 0.000 2.522 2 L HA 0.040 4.380 4.340 0.000 0.000 0.157 2 L C 1.238 178.130 176.870 0.037 0.000 1.397 2 L CA 1.577 56.443 54.840 0.043 0.000 2.938 2 L CB -0.492 41.592 42.059 0.042 0.000 2.913 2 L HN 0.883 nan 8.230 nan 0.000 0.949 3 Q N -2.825 116.998 119.800 0.038 0.000 2.038 3 Q HA 0.078 4.418 4.340 0.000 0.000 0.153 3 Q C -2.219 173.797 176.000 0.027 0.000 0.647 3 Q CA -0.286 55.541 55.803 0.039 0.000 0.898 3 Q CB -0.764 27.994 28.738 0.034 0.000 1.111 3 Q HN 0.100 nan 8.270 nan 0.000 0.303 4 P HA -0.235 nan 4.420 nan 0.000 0.020 4 P C -0.794 176.494 177.300 -0.021 0.000 0.571 4 P CA 2.048 65.153 63.100 0.009 0.000 1.026 4 P CB -0.702 31.000 31.700 0.004 0.000 1.881 5 K N -0.162 120.232 120.400 -0.011 0.000 3.274 5 K HA -0.273 4.047 4.320 0.000 0.000 0.300 5 K C 0.254 176.772 176.600 -0.136 0.000 1.230 5 K CA 0.647 56.892 56.287 -0.071 0.000 0.884 5 K CB -0.924 31.492 32.500 -0.139 0.000 1.242 5 K HN 0.142 nan 8.250 nan 0.000 0.467 6 R N 2.324 122.791 120.500 -0.055 0.000 4.465 6 R HA -0.063 4.277 4.340 0.000 0.000 0.211 6 R C -0.716 175.530 176.300 -0.089 0.000 0.394 6 R CA 1.280 57.349 56.100 -0.051 0.000 0.944 6 R CB -1.103 29.202 30.300 0.009 0.000 0.933 6 R HN 0.156 nan 8.270 nan 0.000 0.283 7 T N 7.136 121.584 114.554 -0.176 0.000 2.738 7 T HA -0.062 4.288 4.350 0.000 0.000 0.277 7 T C 0.158 174.808 174.700 -0.083 0.000 0.981 7 T CA -0.101 61.863 62.100 -0.228 0.000 1.211 7 T CB 0.004 68.704 68.868 -0.279 0.000 0.932 7 T HN 0.408 nan 8.240 nan 0.000 0.522 8 K N 7.042 127.422 120.400 -0.033 0.000 2.321 8 K HA -0.137 4.183 4.320 0.000 0.000 0.266 8 K C 0.713 177.379 176.600 0.111 0.000 1.215 8 K CA 0.157 56.471 56.287 0.044 0.000 1.225 8 K CB -0.937 31.599 32.500 0.060 0.000 0.827 8 K HN 0.765 nan 8.250 nan 0.000 0.478 9 F N 0.918 120.846 119.950 -0.037 0.000 3.103 9 F HA -0.493 4.034 4.527 0.000 0.000 0.250 9 F C 0.389 176.176 175.800 -0.022 0.000 1.486 9 F CA 1.900 59.884 58.000 -0.028 0.000 1.817 9 F CB -0.481 38.503 39.000 -0.026 0.000 0.525 9 F HN 0.634 nan 8.300 nan 0.000 0.320 10 R N 0.816 120.631 120.500 -1.142 0.000 2.667 10 R HA 0.246 4.586 4.340 0.000 0.000 0.102 10 R C 1.322 177.332 176.300 -0.483 0.000 1.113 10 R CA 0.501 56.106 56.100 -0.825 0.000 0.925 10 R CB -1.281 28.422 30.300 -0.996 0.000 0.791 10 R HN 0.582 nan 8.270 nan 0.000 0.377 11 K N 1.248 121.368 120.400 -0.468 0.000 2.001 11 K HA -0.063 4.257 4.320 0.000 0.000 0.221 11 K C 0.101 176.686 176.600 -0.024 0.000 0.991 11 K CA 0.850 57.064 56.287 -0.123 0.000 1.047 11 K CB -0.359 32.122 32.500 -0.031 0.000 0.867 11 K HN 0.200 nan 8.250 nan 0.000 0.469 12 M N 2.435 122.056 119.600 0.035 0.000 2.297 12 M HA -0.163 4.317 4.480 0.000 0.000 0.200 12 M C -0.470 175.535 176.300 -0.491 0.000 0.414 12 M CA 1.428 56.577 55.300 -0.251 0.000 0.449 12 M CB -2.717 29.768 32.600 -0.191 0.000 1.436 12 M HN 0.902 nan 8.290 nan 0.000 0.912 13 H N -1.776 117.315 119.070 0.035 0.000 1.452 13 H HA -0.157 4.399 4.556 0.000 0.000 0.090 13 H C 0.635 175.963 175.328 0.000 0.000 1.710 13 H CA 1.326 57.382 56.048 0.013 0.000 1.901 13 H CB -1.094 28.676 29.762 0.012 0.000 2.257 13 H HN 0.644 nan 8.280 nan 0.000 0.961 14 K N 0.376 120.861 120.400 0.143 0.000 2.335 14 K HA 0.579 4.899 4.320 0.000 0.000 0.365 14 K C -0.304 176.305 176.600 0.016 0.000 1.490 14 K CA 0.175 56.479 56.287 0.028 0.000 1.129 14 K CB 0.966 33.456 32.500 -0.017 0.000 1.406 14 K HN 1.500 nan 8.250 nan 0.000 0.487 15 G N 1.469 110.278 108.800 0.016 0.000 2.411 15 G HA2 0.627 4.587 3.960 0.000 0.000 0.295 15 G HA3 0.627 4.587 3.960 0.000 0.000 0.295 15 G C -1.643 173.267 174.900 0.016 0.000 1.542 15 G CA -0.647 44.457 45.100 0.007 0.000 0.814 15 G HN 0.624 nan 8.290 nan 0.000 0.557 16 R N -0.713 119.791 120.500 0.008 0.000 3.574 16 R HA 0.615 4.955 4.340 0.000 0.000 0.259 16 R C -1.529 174.780 176.300 0.015 0.000 0.963 16 R CA -0.424 55.685 56.100 0.016 0.000 0.804 16 R CB 0.967 31.278 30.300 0.017 0.000 1.680 16 R HN 0.991 nan 8.270 nan 0.000 0.407 17 N N -0.338 118.375 118.700 0.022 0.000 5.388 17 N HA -0.061 4.679 4.740 0.000 0.000 0.264 17 N C -0.898 174.626 175.510 0.024 0.000 0.729 17 N CA 0.330 53.395 53.050 0.025 0.000 1.679 17 N CB -0.141 38.357 38.487 0.018 0.000 1.834 17 N HN 0.565 nan 8.380 nan 0.000 0.788 18 R N 1.154 121.670 120.500 0.026 0.000 1.836 18 R HA 0.877 5.217 4.340 0.000 0.000 0.128 18 R C 0.801 177.113 176.300 0.020 0.000 2.038 18 R CA 0.877 56.990 56.100 0.021 0.000 1.737 18 R CB -0.651 29.662 30.300 0.021 0.000 1.399 18 R HN 0.427 nan 8.270 nan 0.000 0.485 19 G N -0.585 108.226 108.800 0.019 0.000 2.342 19 G HA2 0.472 4.432 3.960 0.000 0.000 0.297 19 G HA3 0.472 4.432 3.960 0.000 0.000 0.297 19 G C -1.673 173.235 174.900 0.014 0.000 1.313 19 G CA -0.597 44.513 45.100 0.016 0.000 0.830 19 G HN 0.240 nan 8.290 nan 0.000 0.506 20 L N -0.798 120.430 121.223 0.008 0.000 2.305 20 L HA 1.055 5.395 4.340 0.000 0.000 0.261 20 L C 1.053 177.924 176.870 0.001 0.000 1.100 20 L CA 0.215 55.058 54.840 0.005 0.000 1.073 20 L CB 1.030 43.090 42.059 0.003 0.000 1.656 20 L HN 1.360 nan 8.230 nan 0.000 0.536 21 A N -1.306 121.512 122.820 -0.003 0.000 3.169 21 A HA 0.621 4.941 4.320 0.000 0.000 0.146 21 A C -1.596 175.982 177.584 -0.010 0.000 1.265 21 A CA -0.082 51.951 52.037 -0.006 0.000 2.339 21 A CB 0.040 19.037 19.000 -0.005 0.000 2.810 21 A HN 0.567 nan 8.150 nan 0.000 1.169 22 Q N -0.422 119.371 119.800 -0.012 0.000 2.576 22 Q HA 0.727 5.067 4.340 0.000 0.000 0.249 22 Q C 0.573 176.562 176.000 -0.017 0.000 1.041 22 Q CA -0.144 55.650 55.803 -0.016 0.000 0.928 22 Q CB 0.194 28.922 28.738 -0.017 0.000 1.302 22 Q HN 0.974 nan 8.270 nan 0.000 0.504 23 G N -0.908 107.879 108.800 -0.023 0.000 3.022 23 G HA2 0.537 4.497 3.960 0.000 0.000 0.157 23 G HA3 0.537 4.497 3.960 0.000 0.000 0.157 23 G C -0.948 173.936 174.900 -0.025 0.000 1.468 23 G CA -0.076 45.009 45.100 -0.025 0.000 1.058 23 G HN 0.768 nan 8.290 nan 0.000 0.581 24 T N -0.065 114.469 114.554 -0.032 0.000 4.325 24 T HA 0.421 4.771 4.350 0.000 0.000 0.338 24 T C -2.321 172.350 174.700 -0.048 0.000 0.768 24 T CA -0.091 61.988 62.100 -0.035 0.000 0.932 24 T CB 0.235 69.086 68.868 -0.027 0.000 1.207 24 T HN 1.054 nan 8.240 nan 0.000 0.457 25 D N 2.601 122.968 120.400 -0.055 0.000 2.623 25 D HA 0.753 5.393 4.640 0.000 0.000 0.241 25 D C -0.100 176.159 176.300 -0.069 0.000 1.241 25 D CA -0.521 53.437 54.000 -0.069 0.000 0.788 25 D CB 1.073 41.831 40.800 -0.070 0.000 1.413 25 D HN 0.354 nan 8.370 nan 0.000 0.429 26 V N -0.411 119.456 119.914 -0.080 0.000 5.804 26 V HA 0.744 4.864 4.120 0.000 0.000 0.088 26 V C 0.010 176.076 176.094 -0.045 0.000 0.886 26 V CA 0.164 62.426 62.300 -0.063 0.000 1.231 26 V CB 0.401 32.181 31.823 -0.073 0.000 2.101 26 V HN 0.871 nan 8.190 nan 0.000 0.525 27 S N -2.145 113.533 115.700 -0.037 0.000 2.735 27 S HA 0.496 4.966 4.470 0.000 0.000 0.279 27 S C -1.072 173.622 174.600 0.156 0.000 0.989 27 S CA -0.094 58.132 58.200 0.043 0.000 0.883 27 S CB 0.893 64.137 63.200 0.073 0.000 1.117 27 S HN 0.488 nan 8.310 nan 0.000 0.458 28 F N 0.307 120.304 119.950 0.079 0.000 2.815 28 F HA 0.349 4.876 4.527 0.000 0.000 0.328 28 F C 1.395 177.499 175.800 0.506 0.000 0.982 28 F CA 0.368 58.466 58.000 0.163 0.000 1.154 28 F CB 0.771 39.645 39.000 -0.211 0.000 0.980 28 F HN 0.695 nan 8.300 nan 0.000 0.603 29 G N -0.107 109.102 108.800 0.681 0.000 2.694 29 G HA2 0.175 4.135 3.960 0.000 0.000 0.212 29 G HA3 0.175 4.135 3.960 0.000 0.000 0.212 29 G C 0.030 175.127 174.900 0.328 0.000 2.030 29 G CA 0.557 45.945 45.100 0.480 0.000 0.731 29 G HN 0.117 nan 8.290 nan 0.000 0.795 30 S N -1.409 114.501 115.700 0.349 0.000 2.924 30 S HA 0.573 5.043 4.470 0.000 0.000 0.244 30 S C -0.563 174.303 174.600 0.444 0.000 0.842 30 S CA -0.339 58.063 58.200 0.336 0.000 1.086 30 S CB -0.043 63.293 63.200 0.226 0.000 1.295 30 S HN 1.486 nan 8.310 nan 0.000 0.500 31 F N -0.691 119.403 119.950 0.240 0.000 2.487 31 F HA 0.395 4.922 4.527 0.000 0.000 0.317 31 F C -0.185 175.762 175.800 0.244 0.000 1.060 31 F CA -0.115 58.013 58.000 0.213 0.000 0.824 31 F CB -0.412 38.696 39.000 0.180 0.000 2.749 31 F HN 0.293 nan 8.300 nan 0.000 0.420 32 G N 3.037 111.351 108.800 -0.810 0.000 3.259 32 G HA2 0.686 4.646 3.960 0.000 0.000 0.193 32 G HA3 0.686 4.646 3.960 0.000 0.000 0.193 32 G C -1.137 173.297 174.900 -0.777 0.000 1.457 32 G CA -0.103 44.669 45.100 -0.547 0.000 0.771 32 G HN 1.303 nan 8.290 nan 0.000 0.765 33 L N 0.736 121.713 121.223 -0.410 0.000 3.566 33 L HA 0.247 4.587 4.340 0.000 0.000 0.216 33 L C -0.806 175.961 176.870 -0.170 0.000 1.010 33 L CA -0.465 54.216 54.840 -0.266 0.000 1.341 33 L CB 1.017 42.997 42.059 -0.131 0.000 1.688 33 L HN 0.436 nan 8.230 nan 0.000 0.708 34 K N 2.547 122.851 120.400 -0.161 0.000 2.338 34 K HA 0.604 4.924 4.320 0.000 0.000 0.290 34 K C 0.358 176.890 176.600 -0.114 0.000 1.069 34 K CA 0.172 56.386 56.287 -0.122 0.000 0.941 34 K CB 1.074 33.512 32.500 -0.104 0.000 1.023 34 K HN 0.506 nan 8.250 nan 0.000 0.477 35 A N 3.322 126.079 122.820 -0.106 0.000 2.327 35 A HA 0.431 4.751 4.320 0.000 0.000 0.255 35 A C -0.544 176.984 177.584 -0.094 0.000 1.099 35 A CA -0.511 51.462 52.037 -0.107 0.000 0.801 35 A CB 1.023 19.969 19.000 -0.090 0.000 1.062 35 A HN 0.650 nan 8.150 nan 0.000 0.496 36 V N -1.196 118.661 119.914 -0.096 0.000 3.012 36 V HA 0.707 4.827 4.120 0.000 0.000 0.307 36 V C 0.084 176.138 176.094 -0.066 0.000 1.166 36 V CA 0.630 62.885 62.300 -0.076 0.000 0.974 36 V CB 1.410 33.186 31.823 -0.078 0.000 1.040 36 V HN 2.766 nan 8.190 nan 0.000 0.428 37 G N 5.431 114.201 108.800 -0.049 0.000 2.531 37 G HA2 -0.163 3.797 3.960 0.000 0.000 0.283 37 G HA3 -0.163 3.797 3.960 0.000 0.000 0.283 37 G C 0.050 174.927 174.900 -0.038 0.000 1.068 37 G CA 0.301 45.377 45.100 -0.039 0.000 1.273 37 G HN 1.764 nan 8.290 nan 0.000 0.532 38 R N 0.080 120.560 120.500 -0.034 0.000 2.715 38 R HA 0.359 4.699 4.340 0.000 0.000 0.266 38 R C 0.889 177.169 176.300 -0.033 0.000 0.981 38 R CA 1.069 57.150 56.100 -0.031 0.000 1.105 38 R CB 0.347 30.634 30.300 -0.022 0.000 0.953 38 R HN 1.635 nan 8.270 nan 0.000 0.432 39 G N 0.715 109.494 108.800 -0.036 0.000 2.512 39 G HA2 0.284 4.244 3.960 0.000 0.000 0.186 39 G HA3 0.284 4.244 3.960 0.000 0.000 0.186 39 G C -1.384 173.482 174.900 -0.057 0.000 1.189 39 G CA -0.876 44.194 45.100 -0.050 0.000 0.994 39 G HN 0.540 nan 8.290 nan 0.000 0.506 40 R N 0.616 121.053 120.500 -0.105 0.000 2.467 40 R HA 0.484 4.824 4.340 0.000 0.000 0.299 40 R C -0.714 175.475 176.300 -0.185 0.000 1.120 40 R CA -0.514 55.498 56.100 -0.147 0.000 0.940 40 R CB 0.788 30.926 30.300 -0.269 0.000 1.161 40 R HN 0.333 nan 8.270 nan 0.000 0.506 41 L N 4.141 125.316 121.223 -0.080 0.000 2.325 41 L HA 0.171 4.511 4.340 0.000 0.000 0.284 41 L C 1.439 178.306 176.870 -0.005 0.000 1.089 41 L CA -0.199 54.611 54.840 -0.049 0.000 0.836 41 L CB 1.269 43.326 42.059 -0.003 0.000 1.184 41 L HN 0.718 nan 8.230 nan 0.000 0.444 42 T N -0.029 114.486 114.554 -0.065 0.000 3.496 42 T HA 0.161 4.511 4.350 0.000 0.000 0.253 42 T C 1.385 176.266 174.700 0.301 0.000 1.134 42 T CA 0.376 62.528 62.100 0.086 0.000 0.993 42 T CB -0.028 68.816 68.868 -0.039 0.000 1.018 42 T HN 0.855 nan 8.240 nan 0.000 0.571 43 A N 3.105 126.053 122.820 0.213 0.000 1.387 43 A HA -0.458 3.862 4.320 0.000 0.000 0.351 43 A C 1.959 179.623 177.584 0.134 0.000 1.649 43 A CA 2.695 54.842 52.037 0.183 0.000 1.088 43 A CB -2.049 17.100 19.000 0.247 0.000 1.472 43 A HN 0.851 nan 8.150 nan 0.000 0.721 44 R N 0.990 121.583 120.500 0.154 0.000 2.371 44 R HA -0.178 4.162 4.340 0.000 0.000 0.226 44 R C 1.997 178.350 176.300 0.089 0.000 1.132 44 R CA 2.008 58.174 56.100 0.111 0.000 1.027 44 R CB -0.423 29.948 30.300 0.119 0.000 0.848 44 R HN 0.839 nan 8.270 nan 0.000 0.479 45 Q N 1.343 121.198 119.800 0.090 0.000 2.061 45 Q HA 0.041 4.381 4.340 0.000 0.000 0.195 45 Q C 2.158 178.183 176.000 0.042 0.000 0.967 45 Q CA 0.887 56.722 55.803 0.053 0.000 0.829 45 Q CB 0.090 28.846 28.738 0.030 0.000 0.900 45 Q HN 0.406 nan 8.270 nan 0.000 0.450 46 I N 0.985 121.581 120.570 0.043 0.000 2.248 46 I HA -0.282 3.888 4.170 0.000 0.000 0.248 46 I C 2.186 178.319 176.117 0.027 0.000 1.107 46 I CA 1.683 62.998 61.300 0.025 0.000 1.373 46 I CB -0.334 37.677 38.000 0.018 0.000 1.055 46 I HN 0.370 nan 8.210 nan 0.000 0.418 47 E N 1.459 121.681 120.200 0.037 0.000 2.299 47 E HA -0.044 4.306 4.350 0.000 0.000 0.193 47 E C 2.075 178.697 176.600 0.035 0.000 0.998 47 E CA 0.920 57.340 56.400 0.035 0.000 0.851 47 E CB 0.048 29.770 29.700 0.036 0.000 0.795 47 E HN 0.373 nan 8.360 nan 0.000 0.492 48 A N 1.262 124.105 122.820 0.038 0.000 1.873 48 A HA -0.115 4.205 4.320 0.000 0.000 0.218 48 A C 2.289 179.893 177.584 0.033 0.000 1.193 48 A CA 1.897 53.954 52.037 0.033 0.000 0.629 48 A CB -0.980 18.039 19.000 0.032 0.000 0.826 48 A HN 0.420 nan 8.150 nan 0.000 0.447 49 A N -1.624 121.217 122.820 0.036 0.000 2.411 49 A HA 0.377 4.697 4.320 0.000 0.000 0.251 49 A C 1.686 179.297 177.584 0.046 0.000 1.317 49 A CA 0.784 52.849 52.037 0.045 0.000 0.904 49 A CB -0.401 18.633 19.000 0.057 0.000 0.993 49 A HN 0.453 nan 8.150 nan 0.000 0.504 50 R N 0.926 121.449 120.500 0.038 0.000 2.033 50 R HA 0.053 4.393 4.340 0.000 0.000 0.219 50 R C 1.874 178.197 176.300 0.038 0.000 1.223 50 R CA 1.512 57.633 56.100 0.036 0.000 0.971 50 R CB -0.598 29.720 30.300 0.031 0.000 0.855 50 R HN 0.414 nan 8.270 nan 0.000 0.452 51 R N 0.390 120.910 120.500 0.034 0.000 2.276 51 R HA -0.086 4.254 4.340 0.000 0.000 0.243 51 R C 1.935 178.256 176.300 0.036 0.000 1.161 51 R CA 1.350 57.470 56.100 0.032 0.000 1.007 51 R CB -0.481 29.835 30.300 0.028 0.000 0.867 51 R HN 0.334 nan 8.270 nan 0.000 0.472 52 A N 1.054 123.897 122.820 0.040 0.000 1.924 52 A HA 0.070 4.390 4.320 0.000 0.000 0.211 52 A C 2.017 179.636 177.584 0.058 0.000 1.198 52 A CA 0.383 52.444 52.037 0.042 0.000 0.657 52 A CB -0.184 18.838 19.000 0.036 0.000 0.852 52 A HN 0.228 nan 8.150 nan 0.000 0.454 53 M N 1.286 120.930 119.600 0.073 0.000 2.557 53 M HA -0.041 4.439 4.480 0.000 0.000 0.259 53 M C 0.095 176.469 176.300 0.122 0.000 1.086 53 M CA 1.550 56.915 55.300 0.108 0.000 1.096 53 M CB -0.371 32.303 32.600 0.123 0.000 1.424 53 M HN 0.391 nan 8.290 nan 0.000 0.488 54 T N -1.312 113.295 114.554 0.090 0.000 3.368 54 T HA 0.272 4.622 4.350 0.000 0.000 0.321 54 T C 0.652 175.389 174.700 0.061 0.000 1.830 54 T CA -0.639 61.514 62.100 0.089 0.000 1.494 54 T CB 0.707 69.620 68.868 0.074 0.000 1.045 54 T HN 0.365 nan 8.240 nan 0.000 0.729 55 R N 1.847 122.381 120.500 0.056 0.000 2.150 55 R HA 0.152 4.492 4.340 0.000 0.000 0.197 55 R C 2.109 178.427 176.300 0.030 0.000 1.084 55 R CA 1.297 57.419 56.100 0.037 0.000 0.998 55 R CB -0.709 29.610 30.300 0.031 0.000 0.737 55 R HN 0.477 nan 8.270 nan 0.000 0.503 56 A N 0.719 123.553 122.820 0.024 0.000 2.218 56 A HA 0.178 4.498 4.320 0.000 0.000 0.209 56 A C 0.711 178.306 177.584 0.018 0.000 1.168 56 A CA -0.090 51.957 52.037 0.016 0.000 0.804 56 A CB 0.207 19.211 19.000 0.006 0.000 0.834 56 A HN 0.255 nan 8.150 nan 0.000 0.482 57 V N 2.687 122.620 119.914 0.031 0.000 2.357 57 V HA -0.058 4.062 4.120 0.000 0.000 0.239 57 V C 0.623 176.745 176.094 0.047 0.000 1.168 57 V CA 0.094 62.419 62.300 0.042 0.000 1.262 57 V CB -1.548 30.330 31.823 0.091 0.000 1.314 57 V HN 0.404 nan 8.190 nan 0.000 0.486 58 K N 3.348 123.764 120.400 0.026 0.000 2.600 58 K HA -0.092 4.228 4.320 0.000 0.000 0.280 58 K C 0.547 177.169 176.600 0.036 0.000 0.971 58 K CA -0.011 56.290 56.287 0.022 0.000 1.053 58 K CB 0.243 32.748 32.500 0.009 0.000 0.856 58 K HN 0.471 nan 8.250 nan 0.000 0.495 59 R N 3.193 123.712 120.500 0.031 0.000 2.998 59 R HA -0.074 4.266 4.340 0.000 0.000 0.274 59 R C -0.210 176.108 176.300 0.029 0.000 1.393 59 R CA 0.523 56.642 56.100 0.033 0.000 0.983 59 R CB -0.387 29.924 30.300 0.018 0.000 1.111 59 R HN 0.243 nan 8.270 nan 0.000 0.514 60 Q N 0.316 120.150 119.800 0.056 0.000 2.333 60 Q HA 0.366 4.706 4.340 0.000 0.000 0.265 60 Q C 1.147 177.188 176.000 0.067 0.000 0.989 60 Q CA 0.038 55.866 55.803 0.043 0.000 0.842 60 Q CB 1.948 30.703 28.738 0.029 0.000 1.262 60 Q HN 0.699 nan 8.270 nan 0.000 0.451 61 G N 2.578 111.385 108.800 0.010 0.000 2.205 61 G HA2 -0.402 3.558 3.960 0.000 0.000 0.269 61 G HA3 -0.402 3.558 3.960 0.000 0.000 0.269 61 G C 0.310 175.170 174.900 -0.066 0.000 0.977 61 G CA 1.204 46.292 45.100 -0.020 0.000 0.652 61 G HN 0.680 nan 8.290 nan 0.000 0.539 62 K N -2.373 118.009 120.400 -0.031 0.000 2.985 62 K HA -0.147 4.174 4.320 0.000 0.000 0.599 62 K C -0.304 176.220 176.600 -0.126 0.000 2.574 62 K CA 0.705 56.947 56.287 -0.075 0.000 1.987 62 K CB -0.577 31.840 32.500 -0.138 0.000 2.747 62 K HN 0.812 nan 8.250 nan 0.000 0.148 63 I N 1.097 121.606 120.570 -0.102 0.000 3.205 63 I HA 0.618 4.788 4.170 0.000 0.000 0.310 63 I C -0.804 175.380 176.117 0.111 0.000 1.089 63 I CA -0.131 61.082 61.300 -0.144 0.000 1.023 63 I CB 1.406 39.331 38.000 -0.126 0.000 1.269 63 I HN 0.673 nan 8.210 nan 0.000 0.512 64 W N 6.184 127.387 121.300 -0.161 0.000 0.769 64 W HA 0.325 4.985 4.660 0.000 0.000 0.324 64 W C -1.286 175.203 176.519 -0.049 0.000 0.907 64 W CA -1.032 56.263 57.345 -0.083 0.000 1.089 64 W CB 0.028 29.434 29.460 -0.090 0.000 1.121 64 W HN 0.270 nan 8.180 nan 0.000 0.499 65 I N 1.477 122.046 120.570 -0.002 0.000 2.342 65 I HA 0.545 4.715 4.170 0.000 0.000 0.291 65 I C 0.827 176.795 176.117 -0.249 0.000 1.010 65 I CA -0.571 60.651 61.300 -0.129 0.000 1.308 65 I CB 1.233 39.164 38.000 -0.115 0.000 1.400 65 I HN 0.286 nan 8.210 nan 0.000 0.488 66 R N 5.733 126.019 120.500 -0.357 0.000 3.463 66 R HA 0.664 5.004 4.340 0.000 0.000 0.303 66 R C -1.508 174.194 176.300 -0.996 0.000 1.370 66 R CA -0.488 55.294 56.100 -0.530 0.000 1.524 66 R CB 0.693 30.860 30.300 -0.222 0.000 1.389 66 R HN 0.568 nan 8.270 nan 0.000 0.640 67 V N 2.015 121.174 119.914 -1.257 0.000 3.049 67 V HA 0.705 4.825 4.120 0.000 0.000 0.309 67 V C -1.624 173.770 176.094 -1.167 0.000 1.148 67 V CA -0.801 60.706 62.300 -1.320 0.000 0.990 67 V CB 2.201 33.731 31.823 -0.488 0.000 1.039 67 V HN 0.475 nan 8.190 nan 0.000 0.430 68 F N 3.598 123.547 119.950 -0.003 0.000 2.824 68 F HA 0.735 5.263 4.527 0.000 0.000 0.330 68 F C -2.107 173.713 175.800 0.033 0.000 1.175 68 F CA -2.069 55.936 58.000 0.008 0.000 0.974 68 F CB 0.640 39.639 39.000 -0.002 0.000 1.430 68 F HN 0.336 nan 8.300 nan 0.000 0.507 69 P HA 0.020 nan 4.420 nan 0.000 0.330 69 P C -0.650 176.772 177.300 0.204 0.000 1.377 69 P CA 0.563 63.774 63.100 0.184 0.000 0.793 69 P CB 0.362 32.115 31.700 0.089 0.000 1.813 70 D N -1.931 118.593 120.400 0.207 0.000 2.774 70 D HA -0.043 4.597 4.640 0.000 0.000 0.175 70 D C -1.132 175.264 176.300 0.160 0.000 0.997 70 D CA 0.190 54.289 54.000 0.166 0.000 0.844 70 D CB -1.492 39.376 40.800 0.114 0.000 0.894 70 D HN 0.590 nan 8.370 nan 0.000 0.431 71 K N -1.587 118.933 120.400 0.200 0.000 2.267 71 K HA 0.199 4.519 4.320 0.000 0.000 0.226 71 K C -3.162 173.399 176.600 -0.066 0.000 1.767 71 K CA -0.800 55.534 56.287 0.079 0.000 0.718 71 K CB -1.433 31.116 32.500 0.082 0.000 1.393 71 K HN 0.027 nan 8.250 nan 0.000 0.367 72 P HA -0.072 nan 4.420 nan 0.000 0.267 72 P C 0.547 177.629 177.300 -0.364 0.000 1.175 72 P CA -0.146 62.572 63.100 -0.636 0.000 0.763 72 P CB 0.533 31.958 31.700 -0.457 0.000 0.795 73 I N 0.981 121.296 120.570 -0.424 0.000 3.284 73 I HA 0.132 4.302 4.170 0.000 0.000 0.231 73 I C 0.454 176.425 176.117 -0.243 0.000 1.041 73 I CA 1.438 62.559 61.300 -0.298 0.000 1.478 73 I CB -0.664 37.074 38.000 -0.436 0.000 1.340 73 I HN 0.397 nan 8.210 nan 0.000 0.449 74 T N 1.191 115.576 114.554 -0.281 0.000 2.846 74 T HA 0.009 4.359 4.350 0.000 0.000 0.441 74 T C -0.810 173.780 174.700 -0.182 0.000 1.105 74 T CA -0.623 61.359 62.100 -0.196 0.000 1.340 74 T CB -0.229 68.562 68.868 -0.127 0.000 1.558 74 T HN 0.359 nan 8.240 nan 0.000 0.422 75 E N 1.734 121.841 120.200 -0.156 0.000 2.416 75 E HA 0.679 5.029 4.350 0.000 0.000 0.273 75 E C -0.972 175.580 176.600 -0.080 0.000 0.935 75 E CA -1.259 55.069 56.400 -0.121 0.000 0.784 75 E CB 2.007 31.621 29.700 -0.143 0.000 1.301 75 E HN 0.566 nan 8.360 nan 0.000 0.454 76 K N 0.572 120.938 120.400 -0.056 0.000 2.464 76 K HA 0.469 4.789 4.320 0.000 0.000 0.253 76 K C -2.375 174.208 176.600 -0.029 0.000 0.933 76 K CA -1.565 54.698 56.287 -0.040 0.000 0.801 76 K CB 1.835 34.316 32.500 -0.032 0.000 1.271 76 K HN 0.133 nan 8.250 nan 0.000 0.430 77 P HA 0.017 nan 4.420 nan 0.000 0.212 77 P C 0.147 177.441 177.300 -0.010 0.000 1.180 77 P CA 0.679 63.769 63.100 -0.017 0.000 0.906 77 P CB 0.341 32.032 31.700 -0.016 0.000 0.782 78 L N -2.827 118.391 121.223 -0.009 0.000 2.619 78 L HA 0.347 4.687 4.340 0.000 0.000 0.311 78 L C -0.834 176.032 176.870 -0.006 0.000 1.299 78 L CA -0.499 54.337 54.840 -0.006 0.000 0.664 78 L CB 0.294 42.351 42.059 -0.003 0.000 1.017 78 L HN -0.108 nan 8.230 nan 0.000 0.525 79 A N -0.081 122.733 122.820 -0.009 0.000 2.292 79 A HA 0.619 4.939 4.320 0.000 0.000 0.319 79 A C 1.335 178.914 177.584 -0.008 0.000 1.206 79 A CA -0.330 51.702 52.037 -0.009 0.000 0.835 79 A CB 1.271 20.264 19.000 -0.011 0.000 1.164 79 A HN 0.078 nan 8.150 nan 0.000 0.505 80 V N 2.740 122.651 119.914 -0.006 0.000 2.230 80 V HA -0.299 3.821 4.120 0.000 0.000 0.256 80 V C 1.289 177.380 176.094 -0.005 0.000 1.064 80 V CA 2.486 64.784 62.300 -0.005 0.000 1.050 80 V CB -1.214 30.606 31.823 -0.004 0.000 0.666 80 V HN 1.211 nan 8.190 nan 0.000 0.457 81 R N -1.904 118.592 120.500 -0.007 0.000 2.189 81 R HA 0.050 4.390 4.340 0.000 0.000 0.157 81 R C 0.238 176.533 176.300 -0.009 0.000 1.101 81 R CA -0.061 56.034 56.100 -0.008 0.000 0.700 81 R CB -1.562 28.734 30.300 -0.007 0.000 1.317 81 R HN 0.332 nan 8.270 nan 0.000 0.397 82 M N 0.658 120.253 119.600 -0.010 0.000 2.623 82 M HA -0.022 4.458 4.480 0.000 0.000 0.258 82 M C 1.549 177.842 176.300 -0.012 0.000 1.067 82 M CA 2.050 57.344 55.300 -0.010 0.000 1.068 82 M CB -0.953 31.641 32.600 -0.010 0.000 1.409 82 M HN 0.824 nan 8.290 nan 0.000 0.504 83 G N 0.298 109.090 108.800 -0.013 0.000 5.356 83 G HA2 -0.438 3.522 3.960 0.000 0.000 0.309 83 G HA3 -0.438 3.522 3.960 0.000 0.000 0.309 83 G C 0.741 175.629 174.900 -0.019 0.000 1.451 83 G CA 0.702 45.793 45.100 -0.015 0.000 0.978 83 G HN 0.288 nan 8.290 nan 0.000 0.771 84 K N -0.484 119.905 120.400 -0.019 0.000 6.244 84 K HA -0.184 4.136 4.320 0.000 0.000 0.320 84 K C 1.925 178.509 176.600 -0.027 0.000 0.632 84 K CA 4.100 60.374 56.287 -0.022 0.000 1.101 84 K CB -1.709 30.777 32.500 -0.022 0.000 0.782 84 K HN 2.795 nan 8.250 nan 0.000 0.907 85 G N -0.584 108.195 108.800 -0.034 0.000 2.330 85 G HA2 -0.132 3.828 3.960 0.000 0.000 0.125 85 G HA3 -0.132 3.828 3.960 0.000 0.000 0.125 85 G C 0.415 175.282 174.900 -0.056 0.000 1.060 85 G CA 0.596 45.668 45.100 -0.046 0.000 0.743 85 G HN 0.303 nan 8.290 nan 0.000 0.480 86 K N 0.497 120.868 120.400 -0.048 0.000 2.037 86 K HA 0.039 4.359 4.320 0.000 0.000 0.232 86 K C 1.847 178.406 176.600 -0.067 0.000 0.957 86 K CA 1.041 57.299 56.287 -0.049 0.000 1.069 86 K CB -0.750 31.725 32.500 -0.041 0.000 0.686 86 K HN 0.954 nan 8.250 nan 0.000 0.547 87 G N 0.756 109.513 108.800 -0.073 0.000 2.238 87 G HA2 -0.164 3.796 3.960 0.000 0.000 0.234 87 G HA3 -0.164 3.796 3.960 0.000 0.000 0.234 87 G C -0.109 174.708 174.900 -0.139 0.000 1.181 87 G CA 0.148 45.190 45.100 -0.096 0.000 0.871 87 G HN 0.543 nan 8.290 nan 0.000 0.490 88 N N 0.441 119.041 118.700 -0.166 0.000 2.677 88 N HA -0.035 4.705 4.740 0.000 0.000 0.242 88 N C 1.272 176.589 175.510 -0.323 0.000 1.044 88 N CA 0.300 53.192 53.050 -0.263 0.000 0.934 88 N CB 0.459 38.788 38.487 -0.262 0.000 1.595 88 N HN 0.439 nan 8.380 nan 0.000 0.459 89 V N 1.639 121.438 119.914 -0.191 0.000 3.078 89 V HA -0.329 3.792 4.120 0.000 0.000 0.168 89 V C 0.453 176.452 176.094 -0.158 0.000 0.466 89 V CA 1.866 64.094 62.300 -0.121 0.000 1.138 89 V CB -0.995 30.755 31.823 -0.122 0.000 1.308 89 V HN 0.456 nan 8.190 nan 0.000 1.101 90 E N -2.114 117.955 120.200 -0.219 0.000 3.542 90 E HA 0.272 4.622 4.350 0.000 0.000 0.228 90 E C 0.083 176.736 176.600 0.089 0.000 1.260 90 E CA 0.130 56.395 56.400 -0.226 0.000 1.344 90 E CB 0.715 29.959 29.700 -0.760 0.000 2.701 90 E HN 0.325 nan 8.360 nan 0.000 0.629 91 Y N -0.661 119.578 120.300 -0.102 0.000 4.195 91 Y HA -0.129 4.421 4.550 0.000 0.000 0.244 91 Y C -0.872 175.131 175.900 0.172 0.000 1.279 91 Y CA -0.231 57.888 58.100 0.031 0.000 2.077 91 Y CB -1.864 36.616 38.460 0.033 0.000 1.628 91 Y HN 0.303 nan 8.280 nan 0.000 0.716 92 W N 2.365 123.713 121.300 0.081 0.000 2.613 92 W HA 0.347 5.007 4.660 0.000 0.000 0.342 92 W C 0.794 177.351 176.519 0.062 0.000 1.416 92 W CA -0.204 57.175 57.345 0.057 0.000 1.335 92 W CB -0.361 29.112 29.460 0.022 0.000 1.396 92 W HN 0.078 nan 8.180 nan 0.000 0.572 93 V N 2.423 122.491 119.914 0.256 0.000 2.997 93 V HA 0.891 5.011 4.120 0.000 0.000 0.311 93 V C 0.154 176.316 176.094 0.114 0.000 1.066 93 V CA -1.158 61.248 62.300 0.176 0.000 1.039 93 V CB 1.320 33.237 31.823 0.157 0.000 1.081 93 V HN 0.519 nan 8.190 nan 0.000 0.467 94 A N 5.025 127.903 122.820 0.097 0.000 2.303 94 A HA 0.916 5.236 4.320 0.000 0.000 0.317 94 A C -0.356 177.250 177.584 0.036 0.000 1.149 94 A CA -0.208 51.867 52.037 0.062 0.000 0.822 94 A CB 0.567 19.605 19.000 0.064 0.000 1.131 94 A HN 2.128 nan 8.150 nan 0.000 0.493 95 L N -0.658 120.572 121.223 0.012 0.000 2.869 95 L HA 0.671 5.011 4.340 0.000 0.000 0.265 95 L C -1.067 175.792 176.870 -0.018 0.000 1.011 95 L CA -0.957 53.877 54.840 -0.010 0.000 0.913 95 L CB 0.991 43.031 42.059 -0.030 0.000 1.490 95 L HN 0.629 nan 8.230 nan 0.000 0.410 96 I N -1.133 119.420 120.570 -0.028 0.000 3.269 96 I HA 0.257 4.427 4.170 0.000 0.000 0.274 96 I C -0.011 176.081 176.117 -0.041 0.000 1.013 96 I CA -0.120 61.163 61.300 -0.029 0.000 1.966 96 I CB 0.390 38.377 38.000 -0.021 0.000 1.717 96 I HN 0.661 nan 8.210 nan 0.000 0.421 97 Q N 0.944 120.717 119.800 -0.045 0.000 2.147 97 Q HA 0.340 4.680 4.340 0.000 0.000 0.287 97 Q C -2.676 173.286 176.000 -0.062 0.000 0.863 97 Q CA -0.874 54.896 55.803 -0.054 0.000 1.073 97 Q CB 1.193 29.903 28.738 -0.047 0.000 1.298 97 Q HN 0.245 nan 8.270 nan 0.000 0.411 98 P HA 0.406 nan 4.420 nan 0.000 0.287 98 P C 0.131 177.369 177.300 -0.102 0.000 1.279 98 P CA -0.516 62.535 63.100 -0.082 0.000 0.867 98 P CB 1.199 32.850 31.700 -0.081 0.000 1.127 99 G N 0.956 109.689 108.800 -0.113 0.000 2.527 99 G HA2 0.423 4.383 3.960 0.000 0.000 0.248 99 G HA3 0.423 4.383 3.960 0.000 0.000 0.248 99 G C -0.608 174.206 174.900 -0.144 0.000 1.231 99 G CA -0.361 44.660 45.100 -0.131 0.000 0.838 99 G HN 0.393 nan 8.290 nan 0.000 0.570 100 K N 1.468 121.784 120.400 -0.139 0.000 3.394 100 K HA 0.450 4.770 4.320 0.000 0.000 0.175 100 K C 0.018 176.553 176.600 -0.109 0.000 1.047 100 K CA -0.383 55.811 56.287 -0.155 0.000 0.814 100 K CB 1.223 33.630 32.500 -0.155 0.000 0.803 100 K HN 0.277 nan 8.250 nan 0.000 0.522 101 V N -1.117 118.748 119.914 -0.082 0.000 4.518 101 V HA 0.160 4.280 4.120 0.000 0.000 0.148 101 V C -0.810 175.311 176.094 0.045 0.000 1.333 101 V CA -0.370 61.919 62.300 -0.018 0.000 1.088 101 V CB -0.024 31.823 31.823 0.041 0.000 1.192 101 V HN 0.252 nan 8.190 nan 0.000 0.625 102 L N -0.302 120.973 121.223 0.087 0.000 0.587 102 L HA -0.170 4.170 4.340 0.000 0.000 0.356 102 L C -1.190 175.888 176.870 0.348 0.000 0.984 102 L CA 0.928 55.938 54.840 0.284 0.000 1.223 102 L CB -0.950 41.364 42.059 0.426 0.000 0.012 102 L HN 0.516 nan 8.230 nan 0.000 0.092 103 Y N -0.189 120.367 120.300 0.427 0.000 2.323 103 Y HA 0.325 4.875 4.550 0.000 0.000 0.322 103 Y C 0.736 176.697 175.900 0.103 0.000 1.133 103 Y CA -0.588 57.676 58.100 0.274 0.000 1.093 103 Y CB 1.610 40.258 38.460 0.313 0.000 1.203 103 Y HN 0.692 nan 8.280 nan 0.000 0.427 104 E N 2.751 123.008 120.200 0.095 0.000 2.479 104 E HA 0.059 4.409 4.350 0.000 0.000 0.193 104 E C 0.093 176.688 176.600 -0.007 0.000 1.049 104 E CA 0.174 56.492 56.400 -0.136 0.000 0.870 104 E CB 0.634 30.035 29.700 -0.499 0.000 0.944 104 E HN 0.476 nan 8.360 nan 0.000 0.492 105 M N 0.275 119.964 119.600 0.147 0.000 2.653 105 M HA 0.306 4.786 4.480 0.000 0.000 0.262 105 M C -1.150 175.129 176.300 -0.036 0.000 1.002 105 M CA -0.497 54.834 55.300 0.050 0.000 1.084 105 M CB 1.382 34.033 32.600 0.086 0.000 1.511 105 M HN -0.299 nan 8.290 nan 0.000 0.612 106 D N -0.781 119.560 120.400 -0.098 0.000 2.654 106 D HA 0.800 5.440 4.640 0.000 0.000 0.255 106 D C -0.697 175.483 176.300 -0.200 0.000 1.101 106 D CA 0.569 54.488 54.000 -0.134 0.000 1.116 106 D CB 1.275 42.016 40.800 -0.098 0.000 1.348 106 D HN 0.919 nan 8.370 nan 0.000 0.609 107 G N -1.061 107.630 108.800 -0.182 0.000 2.661 107 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 107 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 107 G C -0.327 174.431 174.900 -0.237 0.000 1.298 107 G CA -0.474 44.508 45.100 -0.196 0.000 0.855 107 G HN 0.885 nan 8.290 nan 0.000 0.560 108 V N -0.968 118.818 119.914 -0.214 0.000 2.393 108 V HA 0.362 4.482 4.120 0.000 0.000 0.257 108 V C -0.550 175.331 176.094 -0.354 0.000 1.040 108 V CA -0.144 62.022 62.300 -0.225 0.000 1.097 108 V CB 0.267 31.997 31.823 -0.156 0.000 1.101 108 V HN 0.574 nan 8.190 nan 0.000 0.479 109 P HA -0.138 nan 4.420 nan 0.000 0.211 109 P C 1.574 178.226 177.300 -1.079 0.000 1.179 109 P CA 1.781 64.302 63.100 -0.966 0.000 0.910 109 P CB 0.249 31.274 31.700 -1.126 0.000 0.785 110 E N 0.139 119.844 120.200 -0.825 0.000 2.065 110 E HA -0.253 4.097 4.350 0.000 0.000 0.201 110 E C 1.946 178.473 176.600 -0.121 0.000 1.016 110 E CA 1.215 57.463 56.400 -0.253 0.000 0.818 110 E CB -0.894 28.824 29.700 0.029 0.000 0.749 110 E HN 0.403 nan 8.360 nan 0.000 0.453 111 E N 0.305 120.421 120.200 -0.141 0.000 2.533 111 E HA -0.147 4.203 4.350 0.000 0.000 0.203 111 E C 1.029 177.574 176.600 -0.091 0.000 1.101 111 E CA 0.306 56.657 56.400 -0.081 0.000 0.894 111 E CB 0.067 29.716 29.700 -0.085 0.000 0.843 111 E HN 0.309 nan 8.360 nan 0.000 0.552 112 L N -1.553 119.586 121.223 -0.141 0.000 2.775 112 L HA 0.315 4.655 4.340 0.000 0.000 0.175 112 L C 1.404 178.308 176.870 0.057 0.000 1.110 112 L CA 0.312 55.087 54.840 -0.109 0.000 0.862 112 L CB -0.130 41.756 42.059 -0.287 0.000 1.381 112 L HN -0.087 nan 8.230 nan 0.000 0.499 113 A N 0.378 123.283 122.820 0.141 0.000 3.019 113 A HA 0.230 4.550 4.320 0.000 0.000 0.262 113 A C 1.272 179.080 177.584 0.374 0.000 1.509 113 A CA 0.178 52.474 52.037 0.432 0.000 1.159 113 A CB -0.546 18.983 19.000 0.882 0.000 1.042 113 A HN 0.304 nan 8.150 nan 0.000 0.641 114 R N -0.758 119.889 120.500 0.246 0.000 2.551 114 R HA 0.072 4.412 4.340 0.000 0.000 0.316 114 R C -0.009 176.411 176.300 0.200 0.000 0.934 114 R CA 0.310 56.559 56.100 0.247 0.000 1.117 114 R CB 0.391 30.827 30.300 0.227 0.000 1.626 114 R HN 0.422 nan 8.270 nan 0.000 0.513 115 E N 0.255 120.538 120.200 0.140 0.000 2.516 115 E HA 0.100 4.450 4.350 0.000 0.000 0.199 115 E C 1.076 177.722 176.600 0.076 0.000 1.069 115 E CA 0.842 57.294 56.400 0.085 0.000 0.876 115 E CB 0.415 30.152 29.700 0.062 0.000 0.843 115 E HN 0.357 nan 8.360 nan 0.000 0.530 116 A N -0.492 122.403 122.820 0.125 0.000 2.259 116 A HA 0.095 4.415 4.320 0.000 0.000 0.213 116 A C 1.543 179.213 177.584 0.144 0.000 1.209 116 A CA -0.233 51.868 52.037 0.106 0.000 0.910 116 A CB -0.353 18.716 19.000 0.114 0.000 0.946 116 A HN 0.313 nan 8.150 nan 0.000 0.497 117 F N 1.970 121.946 119.950 0.044 0.000 2.087 117 F HA -0.230 4.297 4.527 0.000 0.000 0.299 117 F C 1.566 177.375 175.800 0.014 0.000 1.100 117 F CA 2.356 60.373 58.000 0.029 0.000 1.226 117 F CB -0.562 38.459 39.000 0.035 0.000 0.983 117 F HN 0.142 nan 8.300 nan 0.000 0.479 118 K N 0.253 120.386 120.400 -0.444 0.000 2.515 118 K HA 0.017 4.337 4.320 0.000 0.000 0.196 118 K C 1.295 177.782 176.600 -0.189 0.000 1.038 118 K CA 0.593 56.556 56.287 -0.539 0.000 0.967 118 K CB -0.434 31.796 32.500 -0.449 0.000 0.780 118 K HN 0.321 nan 8.250 nan 0.000 0.483 119 L N -0.437 120.748 121.223 -0.064 0.000 2.667 119 L HA 0.366 4.707 4.340 0.000 0.000 0.232 119 L C 0.053 176.938 176.870 0.027 0.000 1.138 119 L CA -0.043 54.789 54.840 -0.013 0.000 0.921 119 L CB -0.760 41.304 42.059 0.008 0.000 1.180 119 L HN -0.027 nan 8.230 nan 0.000 0.487 120 A N -0.871 121.995 122.820 0.076 0.000 2.318 120 A HA 0.713 5.033 4.320 0.000 0.000 0.324 120 A C 1.029 178.673 177.584 0.100 0.000 1.170 120 A CA 0.144 52.240 52.037 0.099 0.000 0.810 120 A CB 1.238 20.331 19.000 0.154 0.000 1.198 120 A HN 0.170 nan 8.150 nan 0.000 0.484 121 A N 1.736 124.572 122.820 0.027 0.000 2.067 121 A HA 0.467 4.787 4.320 0.000 0.000 0.217 121 A C 1.393 178.988 177.584 0.019 0.000 1.156 121 A CA 1.482 53.517 52.037 -0.003 0.000 0.683 121 A CB -0.431 18.519 19.000 -0.084 0.000 0.808 121 A HN 1.571 nan 8.150 nan 0.000 0.455 122 A N -0.189 122.646 122.820 0.025 0.000 2.336 122 A HA 0.665 4.985 4.320 0.000 0.000 0.291 122 A C 0.149 177.751 177.584 0.031 0.000 1.266 122 A CA -0.516 51.526 52.037 0.008 0.000 0.891 122 A CB 0.491 19.473 19.000 -0.029 0.000 1.366 122 A HN 0.321 nan 8.150 nan 0.000 0.507 123 K N -0.676 119.688 120.400 -0.061 0.000 2.281 123 K HA 0.758 5.078 4.320 0.000 0.000 0.242 123 K C -1.456 174.975 176.600 -0.281 0.000 0.971 123 K CA -0.501 55.663 56.287 -0.205 0.000 0.834 123 K CB 2.105 34.519 32.500 -0.142 0.000 1.181 123 K HN 0.757 nan 8.250 nan 0.000 0.435 124 L N -1.655 119.284 121.223 -0.473 0.000 2.787 124 L HA 0.496 4.836 4.340 0.000 0.000 0.260 124 L C -3.256 173.409 176.870 -0.341 0.000 0.921 124 L CA -1.785 52.850 54.840 -0.342 0.000 0.984 124 L CB 1.522 43.422 42.059 -0.264 0.000 1.519 124 L HN 0.391 nan 8.230 nan 0.000 0.452 125 P HA 0.579 nan 4.420 nan 0.000 0.286 125 P C 0.639 177.907 177.300 -0.053 0.000 1.292 125 P CA -0.947 62.090 63.100 -0.104 0.000 0.842 125 P CB 1.230 32.887 31.700 -0.071 0.000 1.207 126 I N -2.109 118.483 120.570 0.036 0.000 3.062 126 I HA 0.122 4.292 4.170 0.000 0.000 0.217 126 I C -0.241 175.857 176.117 -0.031 0.000 1.045 126 I CA 0.631 61.993 61.300 0.104 0.000 1.415 126 I CB -1.580 36.670 38.000 0.417 0.000 1.269 126 I HN 0.306 nan 8.210 nan 0.000 0.414 127 K N 1.096 121.552 120.400 0.093 0.000 6.556 127 K HA -0.124 4.196 4.320 0.000 0.000 0.677 127 K C -0.320 176.289 176.600 0.015 0.000 2.523 127 K CA 0.781 57.098 56.287 0.050 0.000 1.914 127 K CB -1.577 30.916 32.500 -0.010 0.000 2.518 127 K HN 0.895 nan 8.250 nan 0.000 0.185 128 T N 0.978 115.605 114.554 0.121 0.000 3.193 128 T HA 0.534 4.884 4.350 0.000 0.000 0.332 128 T C -1.260 173.552 174.700 0.186 0.000 1.208 128 T CA -0.272 61.931 62.100 0.171 0.000 1.080 128 T CB 1.257 70.353 68.868 0.379 0.000 1.180 128 T HN 0.462 nan 8.240 nan 0.000 0.469 129 T N 4.874 119.514 114.554 0.142 0.000 2.874 129 T HA 0.338 4.688 4.350 0.000 0.000 0.321 129 T C 0.780 175.566 174.700 0.144 0.000 1.075 129 T CA -0.699 61.454 62.100 0.088 0.000 0.966 129 T CB -0.065 68.806 68.868 0.004 0.000 1.001 129 T HN 0.646 nan 8.240 nan 0.000 0.476 130 F N 2.097 122.106 119.950 0.098 0.000 2.769 130 F HA 0.407 4.934 4.527 0.000 0.000 0.304 130 F C 0.333 176.179 175.800 0.076 0.000 1.158 130 F CA -1.120 56.938 58.000 0.096 0.000 1.398 130 F CB -0.407 38.643 39.000 0.084 0.000 1.094 130 F HN 0.344 nan 8.300 nan 0.000 0.553 131 V N 0.132 119.763 119.914 -0.471 0.000 2.357 131 V HA 0.363 4.483 4.120 0.000 0.000 0.284 131 V C 0.496 176.509 176.094 -0.134 0.000 1.018 131 V CA -0.203 61.869 62.300 -0.380 0.000 0.841 131 V CB 0.948 32.500 31.823 -0.451 0.000 0.991 131 V HN 0.269 nan 8.190 nan 0.000 0.437 132 T N 5.365 119.883 114.554 -0.061 0.000 4.492 132 T HA 0.212 4.562 4.350 0.000 0.000 0.222 132 T C 0.343 175.026 174.700 -0.027 0.000 0.836 132 T CA 0.044 62.140 62.100 -0.008 0.000 0.900 132 T CB -0.905 67.982 68.868 0.033 0.000 1.399 132 T HN 0.685 nan 8.240 nan 0.000 0.877 133 K N 1.469 121.839 120.400 -0.049 0.000 3.253 133 K HA 0.200 4.520 4.320 0.000 0.000 0.174 133 K C 1.117 177.693 176.600 -0.041 0.000 1.071 133 K CA -0.096 56.163 56.287 -0.046 0.000 0.836 133 K CB 0.504 32.967 32.500 -0.061 0.000 0.922 133 K HN 0.559 nan 8.250 nan 0.000 0.565 134 T N -3.602 110.934 114.554 -0.031 0.000 3.056 134 T HA 0.093 4.443 4.350 0.000 0.000 0.243 134 T C 0.683 175.368 174.700 -0.026 0.000 0.995 134 T CA 0.438 62.521 62.100 -0.028 0.000 1.091 134 T CB 0.195 69.046 68.868 -0.027 0.000 0.990 134 T HN -0.075 nan 8.240 nan 0.000 0.464 135 V N 0.084 119.982 119.914 -0.026 0.000 2.383 135 V HA 0.767 4.887 4.120 0.000 0.000 0.261 135 V C -0.436 175.646 176.094 -0.021 0.000 0.987 135 V CA -1.049 61.236 62.300 -0.025 0.000 0.853 135 V CB -0.509 31.296 31.823 -0.029 0.000 1.095 135 V HN 0.594 nan 8.190 nan 0.000 0.461 136 M N 0.000 119.589 119.600 -0.019 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 136 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411