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 3ofc_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 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N 3.817 124.958 121.223 -0.136 0.000 2.640 2 L HA 0.119 4.459 4.340 0.000 0.000 0.477 2 L C -1.558 175.059 176.870 -0.422 0.000 1.002 2 L CA 0.706 55.375 54.840 -0.284 0.000 1.089 2 L CB 0.011 41.848 42.059 -0.371 0.000 1.803 2 L HN 0.902 nan 8.230 nan 0.000 0.999 3 Q N 3.031 122.579 119.800 -0.420 0.000 2.837 3 Q HA 0.526 4.866 4.340 0.000 0.000 0.239 3 Q C -2.877 172.966 176.000 -0.262 0.000 1.001 3 Q CA -1.621 53.843 55.803 -0.566 0.000 0.960 3 Q CB 0.640 28.791 28.738 -0.978 0.000 1.923 3 Q HN 0.243 nan 8.270 nan 0.000 0.471 4 P HA -0.076 nan 4.420 nan 0.000 0.263 4 P C -0.320 176.842 177.300 -0.230 0.000 1.175 4 P CA 0.254 63.221 63.100 -0.222 0.000 0.761 4 P CB 0.547 32.053 31.700 -0.323 0.000 0.794 5 K N 1.885 122.209 120.400 -0.126 0.000 2.217 5 K HA -0.026 4.294 4.320 0.000 0.000 0.202 5 K C 1.106 177.663 176.600 -0.072 0.000 1.051 5 K CA 0.867 57.102 56.287 -0.087 0.000 0.952 5 K CB 0.213 32.675 32.500 -0.063 0.000 0.736 5 K HN 0.385 nan 8.250 nan 0.000 0.453 6 R N 0.432 120.886 120.500 -0.077 0.000 2.710 6 R HA 0.172 4.512 4.340 0.000 0.000 0.270 6 R C -1.717 174.564 176.300 -0.030 0.000 1.021 6 R CA -0.457 55.619 56.100 -0.041 0.000 0.889 6 R CB 2.054 32.328 30.300 -0.043 0.000 1.243 6 R HN 0.019 nan 8.270 nan 0.000 0.464 7 T N 0.157 114.719 114.554 0.013 0.000 2.912 7 T HA 0.316 4.666 4.350 0.000 0.000 0.299 7 T C 0.161 174.842 174.700 -0.032 0.000 1.052 7 T CA -1.026 61.100 62.100 0.044 0.000 0.996 7 T CB 1.934 70.917 68.868 0.191 0.000 1.070 7 T HN 0.395 nan 8.240 nan 0.000 0.465 8 K N 0.391 120.733 120.400 -0.097 0.000 2.057 8 K HA 0.287 4.607 4.320 0.000 0.000 0.206 8 K C -0.173 176.072 176.600 -0.591 0.000 1.050 8 K CA 1.025 57.098 56.287 -0.356 0.000 0.935 8 K CB -0.318 31.937 32.500 -0.409 0.000 0.715 8 K HN 0.637 nan 8.250 nan 0.000 0.439 9 F N -0.826 119.142 119.950 0.030 0.000 2.579 9 F HA 0.413 4.940 4.527 0.000 0.000 0.324 9 F C 1.423 177.251 175.800 0.047 0.000 1.058 9 F CA -1.056 56.956 58.000 0.021 0.000 0.944 9 F CB 1.229 40.224 39.000 -0.009 0.000 1.245 9 F HN -0.368 nan 8.300 nan 0.000 0.477 10 R N 0.637 121.274 120.500 0.229 0.000 2.093 10 R HA 0.125 4.465 4.340 0.000 0.000 0.224 10 R C -0.341 175.998 176.300 0.064 0.000 1.101 10 R CA 1.112 57.293 56.100 0.134 0.000 0.979 10 R CB 0.105 30.459 30.300 0.089 0.000 0.877 10 R HN 0.640 nan 8.270 nan 0.000 0.441 11 K N -0.437 119.993 120.400 0.049 0.000 2.435 11 K HA 0.420 4.740 4.320 0.000 0.000 0.251 11 K C -0.531 176.046 176.600 -0.039 0.000 0.954 11 K CA -0.574 55.692 56.287 -0.035 0.000 0.820 11 K CB 2.670 35.139 32.500 -0.051 0.000 1.292 11 K HN -0.135 nan 8.250 nan 0.000 0.436 12 M N 1.417 120.982 119.600 -0.059 0.000 2.535 12 M HA 0.259 4.739 4.480 0.000 0.000 0.314 12 M C 0.835 177.138 176.300 0.004 0.000 1.153 12 M CA -0.561 54.708 55.300 -0.052 0.000 0.924 12 M CB 1.660 34.254 32.600 -0.010 0.000 1.710 12 M HN 0.759 nan 8.290 nan 0.000 0.451 13 H N 1.296 120.330 119.070 -0.061 0.000 2.280 13 H HA -0.233 4.323 4.556 0.000 0.000 0.294 13 H C 1.443 176.740 175.328 -0.051 0.000 1.064 13 H CA 2.551 58.564 56.048 -0.058 0.000 1.208 13 H CB 0.433 30.163 29.762 -0.054 0.000 1.365 13 H HN 0.618 nan 8.280 nan 0.000 0.511 14 K N -2.790 117.669 120.400 0.098 0.000 1.531 14 K HA -0.030 4.290 4.320 0.000 0.000 0.116 14 K C 0.728 177.343 176.600 0.025 0.000 2.527 14 K CA 0.967 57.270 56.287 0.026 0.000 1.110 14 K CB -0.673 31.823 32.500 -0.007 0.000 2.807 14 K HN 0.564 nan 8.250 nan 0.000 0.340 15 G N 1.551 110.366 108.800 0.025 0.000 2.566 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.308 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.308 15 G C -0.780 174.127 174.900 0.013 0.000 1.317 15 G CA 0.786 45.898 45.100 0.020 0.000 0.930 15 G HN 0.435 nan 8.290 nan 0.000 0.547 16 R N -0.678 119.831 120.500 0.016 0.000 2.855 16 R HA 0.514 4.854 4.340 0.000 0.000 0.266 16 R C -0.379 175.933 176.300 0.020 0.000 1.034 16 R CA -1.086 55.023 56.100 0.014 0.000 0.944 16 R CB 0.930 31.235 30.300 0.009 0.000 1.219 16 R HN 0.527 nan 8.270 nan 0.000 0.474 17 N N 0.677 119.388 118.700 0.019 0.000 2.535 17 N HA 0.145 4.885 4.740 0.000 0.000 0.294 17 N C -0.766 174.755 175.510 0.019 0.000 1.408 17 N CA -0.109 52.955 53.050 0.022 0.000 0.927 17 N CB 0.298 38.800 38.487 0.025 0.000 1.276 17 N HN 0.265 nan 8.380 nan 0.000 0.505 18 R N -0.268 120.241 120.500 0.016 0.000 2.594 18 R HA 0.542 4.882 4.340 0.000 0.000 0.272 18 R C 0.559 176.867 176.300 0.014 0.000 1.074 18 R CA 0.413 56.521 56.100 0.013 0.000 1.105 18 R CB 0.570 30.876 30.300 0.011 0.000 1.008 18 R HN 0.288 nan 8.270 nan 0.000 0.472 19 G N 0.982 109.789 108.800 0.012 0.000 2.662 19 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 19 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 19 G C -1.100 173.808 174.900 0.012 0.000 1.271 19 G CA -1.155 43.952 45.100 0.011 0.000 0.816 19 G HN 0.267 nan 8.290 nan 0.000 0.608 20 L N 0.968 122.198 121.223 0.010 0.000 2.439 20 L HA 0.673 5.013 4.340 0.000 0.000 0.261 20 L C 1.714 178.590 176.870 0.010 0.000 1.153 20 L CA 0.552 55.398 54.840 0.010 0.000 0.808 20 L CB 0.707 42.771 42.059 0.008 0.000 1.126 20 L HN 1.421 nan 8.230 nan 0.000 0.460 21 A N 1.988 124.813 122.820 0.009 0.000 2.409 21 A HA 0.202 4.523 4.320 0.000 0.000 0.246 21 A C 0.801 178.390 177.584 0.008 0.000 1.099 21 A CA 0.146 52.188 52.037 0.009 0.000 0.789 21 A CB 0.369 19.373 19.000 0.006 0.000 1.053 21 A HN 0.823 nan 8.150 nan 0.000 0.503 22 Q N -0.164 119.641 119.800 0.009 0.000 2.534 22 Q HA 0.118 4.458 4.340 0.000 0.000 0.252 22 Q C 1.063 177.068 176.000 0.008 0.000 0.850 22 Q CA 0.933 56.741 55.803 0.008 0.000 0.974 22 Q CB 0.168 28.912 28.738 0.011 0.000 1.205 22 Q HN 0.873 nan 8.270 nan 0.000 0.593 23 G N 0.976 109.783 108.800 0.011 0.000 2.621 23 G HA2 0.223 4.183 3.960 0.000 0.000 0.306 23 G HA3 0.223 4.183 3.960 0.000 0.000 0.306 23 G C 0.212 175.116 174.900 0.007 0.000 0.893 23 G CA 0.192 45.301 45.100 0.016 0.000 1.486 23 G HN 0.055 nan 8.290 nan 0.000 0.477 24 T N 1.115 115.670 114.554 0.002 0.000 3.044 24 T HA 0.195 4.545 4.350 0.000 0.000 0.260 24 T C -0.259 174.434 174.700 -0.012 0.000 1.019 24 T CA 0.043 62.140 62.100 -0.005 0.000 0.921 24 T CB 0.002 68.867 68.868 -0.004 0.000 1.053 24 T HN 0.656 nan 8.240 nan 0.000 0.533 25 D N 0.011 120.402 120.400 -0.014 0.000 2.857 25 D HA 0.366 5.006 4.640 0.000 0.000 0.227 25 D C -0.614 175.667 176.300 -0.031 0.000 1.192 25 D CA -0.709 53.276 54.000 -0.026 0.000 0.857 25 D CB 1.107 41.888 40.800 -0.032 0.000 1.645 25 D HN -0.107 nan 8.370 nan 0.000 0.482 26 V N 1.227 121.116 119.914 -0.042 0.000 2.539 26 V HA 0.194 4.314 4.120 0.000 0.000 0.294 26 V C 0.579 176.612 176.094 -0.101 0.000 0.994 26 V CA 0.681 62.948 62.300 -0.054 0.000 1.169 26 V CB -0.373 31.410 31.823 -0.066 0.000 0.898 26 V HN 0.766 nan 8.190 nan 0.000 0.471 27 S N 2.382 118.019 115.700 -0.105 0.000 2.901 27 S HA 0.526 4.996 4.470 0.000 0.000 0.248 27 S C -0.089 174.059 174.600 -0.754 0.000 1.021 27 S CA -0.381 57.621 58.200 -0.329 0.000 1.090 27 S CB -0.022 62.986 63.200 -0.320 0.000 1.039 27 S HN 0.582 nan 8.310 nan 0.000 0.514 28 F N 0.603 120.246 119.950 -0.511 0.000 1.827 28 F HA 0.442 4.969 4.527 0.000 0.000 0.264 28 F C 1.652 176.853 175.800 -0.998 0.000 1.109 28 F CA -0.068 57.410 58.000 -0.869 0.000 1.264 28 F CB -0.438 37.623 39.000 -1.565 0.000 1.648 28 F HN 0.385 nan 8.300 nan 0.000 0.513 29 G N -0.182 108.147 108.800 -0.784 0.000 2.531 29 G HA2 0.402 4.362 3.960 0.000 0.000 0.253 29 G HA3 0.402 4.362 3.960 0.000 0.000 0.253 29 G C 0.562 175.317 174.900 -0.242 0.000 1.439 29 G CA 0.395 45.244 45.100 -0.417 0.000 1.056 29 G HN 0.139 nan 8.290 nan 0.000 0.555 30 S N -1.453 114.099 115.700 -0.246 0.000 2.554 30 S HA 0.374 4.844 4.470 0.000 0.000 0.227 30 S C -0.211 174.037 174.600 -0.587 0.000 1.050 30 S CA -0.111 57.793 58.200 -0.494 0.000 0.927 30 S CB 0.236 62.987 63.200 -0.749 0.000 0.859 30 S HN 0.332 nan 8.310 nan 0.000 0.494 31 F N 0.733 120.733 119.950 0.083 0.000 2.577 31 F HA 0.739 5.266 4.527 0.000 0.000 0.318 31 F C 0.572 176.392 175.800 0.033 0.000 1.065 31 F CA -1.067 56.950 58.000 0.028 0.000 0.929 31 F CB 1.873 40.955 39.000 0.138 0.000 1.237 31 F HN 0.062 nan 8.300 nan 0.000 0.468 32 G N 0.859 109.634 108.800 -0.041 0.000 2.605 32 G HA2 0.647 4.607 3.960 0.000 0.000 0.296 32 G HA3 0.647 4.607 3.960 0.000 0.000 0.296 32 G C -2.282 172.193 174.900 -0.709 0.000 1.304 32 G CA -0.774 44.185 45.100 -0.235 0.000 0.941 32 G HN 0.667 nan 8.290 nan 0.000 0.475 33 L N 1.303 122.097 121.223 -0.716 0.000 2.366 33 L HA 0.502 4.842 4.340 0.000 0.000 0.266 33 L C 0.119 176.853 176.870 -0.227 0.000 1.010 33 L CA -0.696 53.778 54.840 -0.611 0.000 0.879 33 L CB 1.044 42.651 42.059 -0.752 0.000 1.228 33 L HN 0.513 nan 8.230 nan 0.000 0.439 34 K N 2.519 122.829 120.400 -0.150 0.000 2.090 34 K HA 0.597 4.917 4.320 0.000 0.000 0.249 34 K C 0.616 177.198 176.600 -0.030 0.000 0.995 34 K CA 0.239 56.484 56.287 -0.069 0.000 0.914 34 K CB 1.890 34.361 32.500 -0.048 0.000 1.057 34 K HN 0.624 nan 8.250 nan 0.000 0.462 35 A N 1.750 124.564 122.820 -0.011 0.000 1.889 35 A HA 0.021 4.341 4.320 0.000 0.000 0.209 35 A C 1.248 178.839 177.584 0.012 0.000 1.315 35 A CA 1.692 53.733 52.037 0.006 0.000 0.611 35 A CB -0.626 18.378 19.000 0.008 0.000 0.950 35 A HN 0.801 nan 8.150 nan 0.000 0.477 36 V N -3.194 116.727 119.914 0.012 0.000 0.370 36 V HA -0.150 3.970 4.120 0.000 0.000 0.092 36 V C 0.918 177.022 176.094 0.017 0.000 2.785 36 V CA 1.240 63.549 62.300 0.016 0.000 3.837 36 V CB -1.604 30.232 31.823 0.020 0.000 1.086 36 V HN 1.461 nan 8.190 nan 0.000 1.144 37 G N -0.632 108.179 108.800 0.018 0.000 2.600 37 G HA2 0.717 4.677 3.960 0.000 0.000 0.303 37 G HA3 0.717 4.677 3.960 0.000 0.000 0.303 37 G C -1.007 173.905 174.900 0.020 0.000 1.253 37 G CA -0.485 44.626 45.100 0.019 0.000 0.974 37 G HN 0.333 nan 8.290 nan 0.000 0.483 38 R N -0.856 119.655 120.500 0.020 0.000 2.532 38 R HA 0.678 5.018 4.340 0.000 0.000 0.272 38 R C 0.483 176.798 176.300 0.025 0.000 1.032 38 R CA 0.917 57.029 56.100 0.021 0.000 1.089 38 R CB 1.340 31.652 30.300 0.019 0.000 1.098 38 R HN 1.183 nan 8.270 nan 0.000 0.526 39 G N 1.074 109.891 108.800 0.029 0.000 2.325 39 G HA2 0.017 3.977 3.960 0.000 0.000 0.285 39 G HA3 0.017 3.977 3.960 0.000 0.000 0.285 39 G C -1.850 173.076 174.900 0.043 0.000 1.303 39 G CA -0.904 44.217 45.100 0.035 0.000 0.970 39 G HN 0.674 nan 8.290 nan 0.000 0.490 40 R N -0.454 120.077 120.500 0.053 0.000 2.575 40 R HA 0.761 5.101 4.340 0.000 0.000 0.293 40 R C -0.616 175.727 176.300 0.072 0.000 0.983 40 R CA -1.033 55.108 56.100 0.069 0.000 0.887 40 R CB 1.824 32.176 30.300 0.088 0.000 1.184 40 R HN 0.482 nan 8.270 nan 0.000 0.445 41 L N 2.319 123.584 121.223 0.070 0.000 2.360 41 L HA 0.476 4.816 4.340 0.000 0.000 0.271 41 L C 0.624 177.543 176.870 0.081 0.000 1.057 41 L CA -0.846 54.032 54.840 0.064 0.000 0.803 41 L CB 2.018 44.109 42.059 0.053 0.000 1.207 41 L HN 0.960 nan 8.230 nan 0.000 0.445 42 T N -1.824 112.769 114.554 0.064 0.000 3.355 42 T HA 0.513 4.863 4.350 0.000 0.000 0.276 42 T C 0.728 175.470 174.700 0.070 0.000 1.003 42 T CA 0.184 62.337 62.100 0.089 0.000 0.943 42 T CB 0.804 69.666 68.868 -0.010 0.000 1.158 42 T HN 0.925 nan 8.240 nan 0.000 0.513 43 A N 2.523 125.367 122.820 0.040 0.000 1.282 43 A HA -0.381 3.939 4.320 0.000 0.000 0.224 43 A C 1.894 179.486 177.584 0.014 0.000 0.457 43 A CA 1.876 53.917 52.037 0.006 0.000 1.095 43 A CB -1.992 17.029 19.000 0.036 0.000 1.470 43 A HN 0.532 nan 8.150 nan 0.000 0.723 44 R N -0.106 120.406 120.500 0.020 0.000 2.154 44 R HA -0.222 4.118 4.340 0.000 0.000 0.248 44 R C 2.492 178.798 176.300 0.010 0.000 1.155 44 R CA 2.116 58.219 56.100 0.006 0.000 0.979 44 R CB -0.319 29.971 30.300 -0.016 0.000 0.869 44 R HN 0.890 nan 8.270 nan 0.000 0.452 45 Q N 0.073 119.882 119.800 0.015 0.000 1.984 45 Q HA -0.121 4.219 4.340 0.000 0.000 0.196 45 Q C 2.254 178.300 176.000 0.078 0.000 0.975 45 Q CA 1.391 57.215 55.803 0.035 0.000 0.827 45 Q CB -0.347 28.410 28.738 0.032 0.000 0.894 45 Q HN 0.334 nan 8.270 nan 0.000 0.438 46 I N 0.117 120.741 120.570 0.090 0.000 2.229 46 I HA -0.316 3.854 4.170 0.000 0.000 0.250 46 I C 1.927 178.153 176.117 0.181 0.000 1.096 46 I CA 1.810 63.208 61.300 0.163 0.000 1.358 46 I CB -0.439 37.582 38.000 0.035 0.000 1.047 46 I HN 0.079 nan 8.210 nan 0.000 0.422 47 E N 1.231 121.480 120.200 0.083 0.000 2.014 47 E HA -0.062 4.288 4.350 0.000 0.000 0.190 47 E C 2.437 179.064 176.600 0.045 0.000 0.980 47 E CA 1.428 57.863 56.400 0.059 0.000 0.807 47 E CB -0.682 29.032 29.700 0.023 0.000 0.770 47 E HN 0.582 nan 8.360 nan 0.000 0.451 48 A N 1.729 124.567 122.820 0.030 0.000 1.940 48 A HA -0.294 4.026 4.320 0.000 0.000 0.221 48 A C 2.367 179.953 177.584 0.003 0.000 1.190 48 A CA 2.873 54.917 52.037 0.012 0.000 0.647 48 A CB -0.794 18.211 19.000 0.008 0.000 0.821 48 A HN 0.321 nan 8.150 nan 0.000 0.457 49 A N -0.895 121.929 122.820 0.007 0.000 1.825 49 A HA -0.119 4.201 4.320 0.000 0.000 0.214 49 A C 2.184 179.707 177.584 -0.103 0.000 1.206 49 A CA 1.783 53.782 52.037 -0.062 0.000 0.609 49 A CB -0.738 18.211 19.000 -0.085 0.000 0.851 49 A HN 0.552 nan 8.150 nan 0.000 0.445 50 R N -0.492 119.981 120.500 -0.046 0.000 2.191 50 R HA -0.282 4.058 4.340 0.000 0.000 0.248 50 R C 2.451 178.744 176.300 -0.010 0.000 1.127 50 R CA 2.377 58.485 56.100 0.014 0.000 0.943 50 R CB -0.414 29.966 30.300 0.134 0.000 0.891 50 R HN 0.525 nan 8.270 nan 0.000 0.439 51 R N -0.248 120.252 120.500 -0.000 0.000 2.115 51 R HA -0.197 4.143 4.340 0.000 0.000 0.239 51 R C 2.350 178.639 176.300 -0.019 0.000 1.133 51 R CA 1.703 57.799 56.100 -0.007 0.000 0.935 51 R CB -1.046 29.252 30.300 -0.003 0.000 0.853 51 R HN 0.431 nan 8.270 nan 0.000 0.433 52 A N 1.590 124.394 122.820 -0.026 0.000 1.873 52 A HA -0.264 4.056 4.320 0.000 0.000 0.218 52 A C 2.350 179.912 177.584 -0.036 0.000 1.193 52 A CA 1.954 53.974 52.037 -0.028 0.000 0.629 52 A CB -0.663 18.320 19.000 -0.027 0.000 0.826 52 A HN 0.354 nan 8.150 nan 0.000 0.447 53 M N -0.734 118.835 119.600 -0.051 0.000 2.471 53 M HA -0.274 4.206 4.480 0.000 0.000 0.260 53 M C 2.181 178.453 176.300 -0.047 0.000 1.065 53 M CA 2.811 58.081 55.300 -0.049 0.000 1.075 53 M CB -0.752 31.815 32.600 -0.054 0.000 1.258 53 M HN 0.553 nan 8.290 nan 0.000 0.457 54 T N -0.160 114.377 114.554 -0.029 0.000 2.443 54 T HA -0.217 4.133 4.350 0.000 0.000 0.248 54 T C 0.719 175.400 174.700 -0.031 0.000 1.247 54 T CA 1.425 63.509 62.100 -0.026 0.000 1.261 54 T CB -0.580 68.277 68.868 -0.018 0.000 0.867 54 T HN 0.366 nan 8.240 nan 0.000 0.394 55 R N 2.308 122.794 120.500 -0.024 0.000 3.110 55 R HA 0.226 4.566 4.340 0.000 0.000 0.347 55 R C 0.158 176.441 176.300 -0.028 0.000 0.931 55 R CA 0.685 56.771 56.100 -0.023 0.000 1.003 55 R CB -1.177 29.112 30.300 -0.018 0.000 0.955 55 R HN 0.547 nan 8.270 nan 0.000 0.405 56 A N 2.314 125.115 122.820 -0.032 0.000 3.557 56 A HA -0.121 4.199 4.320 0.000 0.000 0.194 56 A C 0.938 178.496 177.584 -0.043 0.000 1.301 56 A CA 0.085 52.098 52.037 -0.039 0.000 1.197 56 A CB -0.975 17.994 19.000 -0.050 0.000 0.853 56 A HN 0.856 nan 8.150 nan 0.000 0.405 57 V N -0.839 119.047 119.914 -0.047 0.000 3.461 57 V HA 0.307 4.427 4.120 0.000 0.000 0.267 57 V C 0.963 177.042 176.094 -0.024 0.000 1.186 57 V CA 1.677 63.955 62.300 -0.038 0.000 1.154 57 V CB -0.935 30.863 31.823 -0.041 0.000 0.802 57 V HN 0.807 nan 8.190 nan 0.000 0.474 58 K N 0.302 120.688 120.400 -0.024 0.000 1.751 58 K HA -0.363 3.957 4.320 0.000 0.000 0.134 58 K C 1.518 178.107 176.600 -0.018 0.000 1.167 58 K CA 2.442 58.718 56.287 -0.019 0.000 0.330 58 K CB -1.470 31.021 32.500 -0.015 0.000 0.663 58 K HN 0.441 nan 8.250 nan 0.000 0.817 59 R N 2.275 122.767 120.500 -0.014 0.000 2.078 59 R HA -0.093 4.247 4.340 0.000 0.000 0.224 59 R C 0.443 176.735 176.300 -0.014 0.000 1.149 59 R CA 1.745 57.836 56.100 -0.014 0.000 0.916 59 R CB -0.393 29.901 30.300 -0.010 0.000 0.821 59 R HN 0.535 nan 8.270 nan 0.000 0.434 60 Q N 0.076 119.872 119.800 -0.007 0.000 2.593 60 Q HA 0.214 4.554 4.340 0.000 0.000 0.285 60 Q C 0.364 176.366 176.000 0.003 0.000 1.185 60 Q CA 0.317 56.121 55.803 0.002 0.000 1.012 60 Q CB -0.061 28.684 28.738 0.011 0.000 1.322 60 Q HN 0.639 nan 8.270 nan 0.000 0.500 61 G N -0.132 108.679 108.800 0.018 0.000 2.712 61 G HA2 -0.175 3.785 3.960 0.000 0.000 0.683 61 G HA3 -0.175 3.785 3.960 0.000 0.000 0.683 61 G C -1.394 173.504 174.900 -0.003 0.000 1.320 61 G CA -0.171 44.950 45.100 0.036 0.000 0.847 61 G HN 0.816 nan 8.290 nan 0.000 0.553 62 K N -0.874 119.530 120.400 0.007 0.000 2.426 62 K HA 0.796 5.117 4.320 0.000 0.000 0.251 62 K C -0.804 175.660 176.600 -0.226 0.000 0.941 62 K CA -1.032 55.130 56.287 -0.209 0.000 0.808 62 K CB 1.489 33.780 32.500 -0.349 0.000 1.265 62 K HN 0.569 nan 8.250 nan 0.000 0.432 63 I N 3.668 123.980 120.570 -0.431 0.000 2.478 63 I HA 0.394 4.564 4.170 0.000 0.000 0.287 63 I C -0.796 175.168 176.117 -0.254 0.000 1.042 63 I CA -0.721 60.514 61.300 -0.108 0.000 1.067 63 I CB 1.228 39.238 38.000 0.016 0.000 1.233 63 I HN 0.541 nan 8.210 nan 0.000 0.431 64 W N 6.568 127.918 121.300 0.083 0.000 2.655 64 W HA 0.623 5.283 4.660 0.000 0.000 0.358 64 W C -0.536 175.977 176.519 -0.010 0.000 1.100 64 W CA -0.781 56.544 57.345 -0.033 0.000 1.195 64 W CB 2.096 31.445 29.460 -0.184 0.000 1.403 64 W HN 0.172 nan 8.180 nan 0.000 0.589 65 I N 2.702 123.342 120.570 0.116 0.000 2.517 65 I HA 0.170 4.340 4.170 0.000 0.000 0.280 65 I C 1.141 177.188 176.117 -0.117 0.000 1.061 65 I CA -0.669 60.585 61.300 -0.078 0.000 1.091 65 I CB 1.683 39.633 38.000 -0.083 0.000 1.205 65 I HN 0.318 nan 8.210 nan 0.000 0.459 66 R N 3.021 123.428 120.500 -0.157 0.000 2.148 66 R HA 0.006 4.346 4.340 0.000 0.000 0.227 66 R C 0.697 176.955 176.300 -0.071 0.000 1.103 66 R CA 0.852 56.885 56.100 -0.112 0.000 0.983 66 R CB -0.372 29.879 30.300 -0.082 0.000 0.874 66 R HN 0.523 nan 8.270 nan 0.000 0.451 67 V N -1.916 117.927 119.914 -0.118 0.000 2.743 67 V HA 0.557 4.677 4.120 0.000 0.000 0.301 67 V C -0.433 175.694 176.094 0.054 0.000 1.057 67 V CA -0.879 61.395 62.300 -0.044 0.000 1.006 67 V CB 1.352 33.114 31.823 -0.101 0.000 1.024 67 V HN 0.056 nan 8.190 nan 0.000 0.473 68 F N 4.249 124.169 119.950 -0.050 0.000 2.689 68 F HA 0.587 5.114 4.527 0.000 0.000 0.332 68 F C -2.122 173.683 175.800 0.009 0.000 1.209 68 F CA -1.522 56.458 58.000 -0.033 0.000 1.028 68 F CB 2.110 41.083 39.000 -0.046 0.000 1.291 68 F HN 0.470 nan 8.300 nan 0.000 0.500 69 P HA -0.323 nan 4.420 nan 0.000 0.233 69 P C 0.550 178.069 177.300 0.365 0.000 0.801 69 P CA 3.205 66.343 63.100 0.063 0.000 1.108 69 P CB 0.081 31.680 31.700 -0.167 0.000 0.711 70 D N -3.660 117.035 120.400 0.491 0.000 2.462 70 D HA -0.251 4.389 4.640 0.000 0.000 0.172 70 D C 0.070 176.691 176.300 0.536 0.000 1.218 70 D CA 2.251 56.543 54.000 0.487 0.000 1.131 70 D CB -1.840 39.170 40.800 0.351 0.000 1.155 70 D HN 0.473 nan 8.370 nan 0.000 0.443 71 K N 0.413 121.079 120.400 0.443 0.000 2.253 71 K HA 0.428 4.748 4.320 0.000 0.000 0.277 71 K C -2.081 174.580 176.600 0.101 0.000 1.053 71 K CA -1.847 54.593 56.287 0.254 0.000 0.892 71 K CB 1.680 34.261 32.500 0.136 0.000 1.102 71 K HN -0.162 nan 8.250 nan 0.000 0.469 72 P HA -0.131 nan 4.420 nan 0.000 0.211 72 P C -0.574 176.280 177.300 -0.742 0.000 1.179 72 P CA 0.472 63.049 63.100 -0.871 0.000 0.910 72 P CB -0.007 31.333 31.700 -0.600 0.000 0.785 73 I N -0.817 119.459 120.570 -0.489 0.000 8.342 73 I HA -0.149 4.021 4.170 0.000 0.000 0.126 73 I C 0.389 176.180 176.117 -0.543 0.000 1.849 73 I CA 0.162 61.133 61.300 -0.548 0.000 2.049 73 I CB -2.573 34.866 38.000 -0.934 0.000 3.803 73 I HN 0.133 nan 8.210 nan 0.000 0.173 74 T N 2.641 116.997 114.554 -0.330 0.000 2.884 74 T HA 0.860 5.210 4.350 0.000 0.000 0.277 74 T C -0.225 174.380 174.700 -0.158 0.000 0.976 74 T CA -0.728 61.233 62.100 -0.232 0.000 0.956 74 T CB 2.875 71.654 68.868 -0.148 0.000 1.113 74 T HN 0.533 nan 8.240 nan 0.000 0.554 75 E N -0.377 119.770 120.200 -0.088 0.000 2.291 75 E HA 0.430 4.780 4.350 0.000 0.000 0.276 75 E C -1.417 175.170 176.600 -0.022 0.000 0.896 75 E CA -0.610 55.772 56.400 -0.029 0.000 0.774 75 E CB 1.862 31.571 29.700 0.015 0.000 1.227 75 E HN 0.595 nan 8.360 nan 0.000 0.413 76 K N 4.216 124.607 120.400 -0.015 0.000 2.322 76 K HA 0.293 4.614 4.320 0.000 0.000 0.283 76 K C -2.065 174.534 176.600 -0.002 0.000 1.042 76 K CA -1.378 54.903 56.287 -0.010 0.000 0.958 76 K CB 0.543 33.038 32.500 -0.010 0.000 0.984 76 K HN 0.266 nan 8.250 nan 0.000 0.473 77 P HA -0.117 nan 4.420 nan 0.000 0.314 77 P C 0.355 177.657 177.300 0.005 0.000 1.376 77 P CA -0.212 62.890 63.100 0.003 0.000 0.821 77 P CB 0.298 31.999 31.700 0.002 0.000 1.691 78 L N -0.988 120.238 121.223 0.005 0.000 2.575 78 L HA 0.280 4.620 4.340 0.000 0.000 0.188 78 L C 1.879 178.751 176.870 0.003 0.000 1.290 78 L CA 0.864 55.707 54.840 0.004 0.000 2.165 78 L CB -0.934 41.128 42.059 0.005 0.000 1.984 78 L HN 0.175 nan 8.230 nan 0.000 1.006 79 A N 0.078 122.900 122.820 0.002 0.000 2.276 79 A HA 0.058 4.378 4.320 0.000 0.000 0.205 79 A C 0.762 178.347 177.584 0.001 0.000 1.234 79 A CA 0.447 52.485 52.037 0.002 0.000 0.797 79 A CB -1.381 17.620 19.000 0.002 0.000 0.769 79 A HN 0.276 nan 8.150 nan 0.000 0.491 80 V N -0.334 119.580 119.914 0.000 0.000 2.843 80 V HA 0.304 4.424 4.120 0.000 0.000 0.305 80 V C 0.969 177.062 176.094 -0.002 0.000 1.065 80 V CA -0.450 61.850 62.300 -0.001 0.000 1.116 80 V CB 0.546 32.368 31.823 -0.001 0.000 0.968 80 V HN 0.666 nan 8.190 nan 0.000 0.487 81 R N 4.522 125.021 120.500 -0.002 0.000 3.141 81 R HA 0.395 4.735 4.340 0.000 0.000 0.244 81 R C 0.072 176.369 176.300 -0.004 0.000 1.161 81 R CA 0.094 56.193 56.100 -0.003 0.000 1.091 81 R CB 0.111 30.409 30.300 -0.003 0.000 0.957 81 R HN 0.789 nan 8.270 nan 0.000 0.512 82 M N 0.353 119.950 119.600 -0.005 0.000 2.227 82 M HA 0.257 4.737 4.480 0.000 0.000 0.335 82 M C 0.340 176.635 176.300 -0.008 0.000 1.053 82 M CA 0.404 55.700 55.300 -0.007 0.000 0.973 82 M CB 1.284 33.880 32.600 -0.007 0.000 1.623 82 M HN 0.881 nan 8.290 nan 0.000 0.434 83 G N 2.994 111.789 108.800 -0.009 0.000 2.195 83 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 83 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 83 G C 0.292 175.187 174.900 -0.008 0.000 0.990 83 G CA -0.413 44.681 45.100 -0.009 0.000 0.639 83 G HN 0.624 nan 8.290 nan 0.000 0.514 84 K N 1.460 121.856 120.400 -0.006 0.000 3.006 84 K HA 0.491 4.811 4.320 0.000 0.000 0.262 84 K C 0.782 177.380 176.600 -0.005 0.000 1.289 84 K CA 0.520 56.804 56.287 -0.005 0.000 1.245 84 K CB -0.127 32.371 32.500 -0.003 0.000 1.614 84 K HN 1.391 nan 8.250 nan 0.000 0.322 85 G N 1.361 110.158 108.800 -0.006 0.000 2.576 85 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 85 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 85 G C -1.218 173.676 174.900 -0.009 0.000 1.242 85 G CA -1.078 44.019 45.100 -0.005 0.000 0.819 85 G HN 0.328 nan 8.290 nan 0.000 0.655 86 K N 0.690 121.085 120.400 -0.010 0.000 2.350 86 K HA 0.547 4.867 4.320 0.000 0.000 0.279 86 K C 1.445 178.030 176.600 -0.024 0.000 1.027 86 K CA 0.310 56.587 56.287 -0.016 0.000 0.969 86 K CB 0.358 32.851 32.500 -0.013 0.000 0.954 86 K HN 1.186 nan 8.250 nan 0.000 0.474 87 G N 2.808 111.589 108.800 -0.032 0.000 2.680 87 G HA2 -0.112 3.848 3.960 0.000 0.000 0.274 87 G HA3 -0.112 3.848 3.960 0.000 0.000 0.274 87 G C -0.647 174.223 174.900 -0.050 0.000 1.292 87 G CA -0.456 44.622 45.100 -0.037 0.000 1.007 87 G HN 0.847 nan 8.290 nan 0.000 0.578 88 N N -1.615 117.053 118.700 -0.053 0.000 2.399 88 N HA 0.357 5.097 4.740 0.000 0.000 0.295 88 N C -0.516 174.932 175.510 -0.105 0.000 1.048 88 N CA -0.862 52.152 53.050 -0.060 0.000 0.886 88 N CB 2.400 40.867 38.487 -0.032 0.000 1.185 88 N HN 0.201 nan 8.380 nan 0.000 0.487 89 V N 2.392 122.220 119.914 -0.142 0.000 2.434 89 V HA -0.058 4.062 4.120 0.000 0.000 0.281 89 V C 0.984 176.950 176.094 -0.213 0.000 1.005 89 V CA 0.942 63.086 62.300 -0.259 0.000 1.089 89 V CB 0.504 32.129 31.823 -0.332 0.000 0.978 89 V HN 0.822 nan 8.190 nan 0.000 0.474 90 E N 3.692 123.749 120.200 -0.238 0.000 2.228 90 E HA 0.192 4.542 4.350 0.000 0.000 0.197 90 E C 0.009 176.626 176.600 0.028 0.000 0.909 90 E CA 0.473 56.837 56.400 -0.060 0.000 0.911 90 E CB 0.481 30.207 29.700 0.043 0.000 0.887 90 E HN 0.821 nan 8.360 nan 0.000 0.481 91 Y N -3.312 116.890 120.300 -0.163 0.000 2.669 91 Y HA 0.693 5.243 4.550 0.000 0.000 0.335 91 Y C -1.441 174.320 175.900 -0.233 0.000 1.116 91 Y CA -1.888 56.160 58.100 -0.087 0.000 1.081 91 Y CB 0.526 38.983 38.460 -0.006 0.000 1.297 91 Y HN -0.233 nan 8.280 nan 0.000 0.484 92 W N 1.345 122.747 121.300 0.170 0.000 2.587 92 W HA 0.708 5.368 4.660 0.000 0.000 0.324 92 W C -1.121 175.483 176.519 0.142 0.000 1.040 92 W CA -0.971 56.414 57.345 0.068 0.000 1.222 92 W CB 2.009 31.488 29.460 0.031 0.000 1.381 92 W HN 0.524 nan 8.180 nan 0.000 0.483 93 V N 2.822 122.911 119.914 0.291 0.000 2.864 93 V HA 0.890 5.010 4.120 0.000 0.000 0.314 93 V C -0.859 175.347 176.094 0.187 0.000 1.073 93 V CA -1.120 61.323 62.300 0.238 0.000 0.956 93 V CB 1.889 33.850 31.823 0.230 0.000 1.023 93 V HN 0.584 nan 8.190 nan 0.000 0.435 94 A N 5.544 128.444 122.820 0.133 0.000 2.273 94 A HA 0.735 5.055 4.320 0.000 0.000 0.315 94 A C -1.032 176.604 177.584 0.088 0.000 1.256 94 A CA -0.576 51.530 52.037 0.115 0.000 0.851 94 A CB 0.719 19.771 19.000 0.086 0.000 1.172 94 A HN 0.718 nan 8.150 nan 0.000 0.508 95 L N 3.000 124.273 121.223 0.085 0.000 2.462 95 L HA 0.273 4.613 4.340 0.000 0.000 0.272 95 L C 0.078 176.978 176.870 0.050 0.000 1.166 95 L CA 0.485 55.364 54.840 0.064 0.000 0.880 95 L CB 0.173 42.267 42.059 0.059 0.000 1.142 95 L HN 0.647 nan 8.230 nan 0.000 0.473 96 I N 3.017 123.611 120.570 0.041 0.000 2.498 96 I HA 0.547 4.717 4.170 0.000 0.000 0.290 96 I C -0.608 175.525 176.117 0.026 0.000 1.032 96 I CA -0.458 60.860 61.300 0.029 0.000 1.073 96 I CB 1.747 39.761 38.000 0.022 0.000 1.251 96 I HN 0.625 nan 8.210 nan 0.000 0.426 97 Q N 5.562 125.375 119.800 0.021 0.000 2.248 97 Q HA 0.667 5.007 4.340 0.000 0.000 0.263 97 Q C -2.902 173.107 176.000 0.014 0.000 1.007 97 Q CA -2.372 53.442 55.803 0.018 0.000 0.877 97 Q CB 0.791 29.540 28.738 0.018 0.000 1.315 97 Q HN 0.438 nan 8.270 nan 0.000 0.454 98 P HA 0.127 nan 4.420 nan 0.000 0.264 98 P C 0.586 177.891 177.300 0.009 0.000 1.193 98 P CA 1.410 64.517 63.100 0.012 0.000 0.763 98 P CB 0.343 32.050 31.700 0.013 0.000 0.810 99 G N 2.013 110.816 108.800 0.006 0.000 2.339 99 G HA2 -0.182 3.778 3.960 0.000 0.000 0.209 99 G HA3 -0.182 3.778 3.960 0.000 0.000 0.209 99 G C 0.179 175.076 174.900 -0.004 0.000 1.015 99 G CA -0.499 44.602 45.100 0.002 0.000 0.635 99 G HN 0.503 nan 8.290 nan 0.000 0.499 100 K N 1.381 121.779 120.400 -0.003 0.000 2.491 100 K HA 0.239 4.559 4.320 0.000 0.000 0.279 100 K C 0.326 176.912 176.600 -0.024 0.000 1.026 100 K CA 0.258 56.538 56.287 -0.010 0.000 1.070 100 K CB 1.250 33.745 32.500 -0.008 0.000 0.887 100 K HN 0.508 nan 8.250 nan 0.000 0.481 101 V N 6.780 126.676 119.914 -0.030 0.000 2.405 101 V HA -0.031 4.089 4.120 0.000 0.000 0.264 101 V C 1.085 177.136 176.094 -0.073 0.000 1.048 101 V CA -0.282 61.989 62.300 -0.048 0.000 0.966 101 V CB 0.513 32.313 31.823 -0.038 0.000 1.015 101 V HN 0.577 nan 8.190 nan 0.000 0.477 102 L N 7.486 128.658 121.223 -0.086 0.000 2.049 102 L HA 0.258 4.598 4.340 0.000 0.000 0.203 102 L C 0.239 176.869 176.870 -0.399 0.000 1.074 102 L CA 1.384 56.102 54.840 -0.202 0.000 0.749 102 L CB -0.974 41.050 42.059 -0.057 0.000 0.907 102 L HN 0.653 nan 8.230 nan 0.000 0.439 103 Y N -1.422 118.827 120.300 -0.086 0.000 2.536 103 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 103 Y C 0.008 175.919 175.900 0.019 0.000 1.000 103 Y CA -1.172 56.929 58.100 0.001 0.000 1.051 103 Y CB 1.563 40.049 38.460 0.043 0.000 1.259 103 Y HN -0.037 nan 8.280 nan 0.000 0.468 104 E N 2.663 123.097 120.200 0.390 0.000 2.343 104 E HA 0.679 5.029 4.350 0.000 0.000 0.270 104 E C -1.321 175.713 176.600 0.723 0.000 0.895 104 E CA -1.145 55.509 56.400 0.423 0.000 0.767 104 E CB 3.404 33.203 29.700 0.164 0.000 1.248 104 E HN 0.636 nan 8.360 nan 0.000 0.440 105 M N 1.358 121.361 119.600 0.671 0.000 2.520 105 M HA 0.347 4.827 4.480 0.000 0.000 0.280 105 M C -1.637 174.964 176.300 0.502 0.000 1.232 105 M CA -0.239 55.435 55.300 0.624 0.000 0.892 105 M CB 2.397 35.228 32.600 0.385 0.000 1.728 105 M HN 0.544 nan 8.290 nan 0.000 0.475 106 D N 1.444 122.116 120.400 0.454 0.000 3.050 106 D HA 0.310 4.950 4.640 0.000 0.000 0.281 106 D C 1.018 177.439 176.300 0.201 0.000 1.246 106 D CA 1.022 55.232 54.000 0.351 0.000 1.073 106 D CB 0.596 41.751 40.800 0.592 0.000 1.382 106 D HN 0.820 nan 8.370 nan 0.000 0.433 107 G N 0.897 109.805 108.800 0.179 0.000 3.782 107 G HA2 0.493 4.453 3.960 0.000 0.000 0.288 107 G HA3 0.493 4.453 3.960 0.000 0.000 0.288 107 G C -0.613 174.359 174.900 0.119 0.000 1.300 107 G CA -0.075 45.098 45.100 0.123 0.000 1.261 107 G HN 0.141 nan 8.290 nan 0.000 0.591 108 V N -0.008 120.012 119.914 0.178 0.000 3.012 108 V HA 0.357 4.477 4.120 0.000 0.000 0.307 108 V C -2.333 173.923 176.094 0.271 0.000 1.166 108 V CA -1.672 60.733 62.300 0.173 0.000 0.974 108 V CB 3.086 34.987 31.823 0.129 0.000 1.040 108 V HN 0.079 nan 8.190 nan 0.000 0.428 109 P HA 0.025 nan 4.420 nan 0.000 0.260 109 P C 1.003 178.356 177.300 0.087 0.000 1.172 109 P CA 0.500 63.685 63.100 0.142 0.000 0.760 109 P CB 0.505 32.234 31.700 0.048 0.000 0.773 110 E N 2.175 122.444 120.200 0.114 0.000 2.170 110 E HA -0.352 3.998 4.350 0.000 0.000 0.229 110 E C 1.538 177.923 176.600 -0.358 0.000 1.074 110 E CA 2.063 58.267 56.400 -0.326 0.000 0.930 110 E CB -0.129 29.538 29.700 -0.056 0.000 0.806 110 E HN 0.526 nan 8.360 nan 0.000 0.478 111 E N 0.736 120.825 120.200 -0.186 0.000 2.035 111 E HA -0.211 4.139 4.350 0.000 0.000 0.204 111 E C 2.106 178.597 176.600 -0.181 0.000 1.025 111 E CA 1.270 57.561 56.400 -0.182 0.000 0.835 111 E CB -0.696 28.943 29.700 -0.103 0.000 0.764 111 E HN 0.201 nan 8.360 nan 0.000 0.457 112 L N 0.220 121.369 121.223 -0.123 0.000 2.079 112 L HA -0.108 4.232 4.340 0.000 0.000 0.210 112 L C 2.163 178.936 176.870 -0.162 0.000 1.081 112 L CA 2.405 57.179 54.840 -0.109 0.000 0.752 112 L CB -1.131 40.891 42.059 -0.061 0.000 0.896 112 L HN 0.198 nan 8.230 nan 0.000 0.433 113 A N -0.459 122.237 122.820 -0.207 0.000 1.845 113 A HA -0.242 4.078 4.320 0.000 0.000 0.215 113 A C 2.431 179.912 177.584 -0.172 0.000 1.195 113 A CA 1.833 53.688 52.037 -0.303 0.000 0.616 113 A CB -0.662 18.152 19.000 -0.310 0.000 0.832 113 A HN 0.471 nan 8.150 nan 0.000 0.443 114 R N -0.843 119.549 120.500 -0.180 0.000 2.134 114 R HA -0.198 4.142 4.340 0.000 0.000 0.248 114 R C 2.239 178.494 176.300 -0.075 0.000 1.143 114 R CA 1.740 57.646 56.100 -0.323 0.000 0.957 114 R CB -0.316 29.560 30.300 -0.706 0.000 0.867 114 R HN 0.564 nan 8.270 nan 0.000 0.441 115 E N 0.004 120.135 120.200 -0.115 0.000 2.028 115 E HA -0.115 4.235 4.350 0.000 0.000 0.191 115 E C 1.951 178.529 176.600 -0.036 0.000 0.988 115 E CA 1.271 57.632 56.400 -0.066 0.000 0.799 115 E CB -0.193 29.458 29.700 -0.080 0.000 0.755 115 E HN 0.330 nan 8.360 nan 0.000 0.447 116 A N 0.534 123.293 122.820 -0.103 0.000 1.940 116 A HA -0.183 4.137 4.320 0.000 0.000 0.219 116 A C 2.012 179.587 177.584 -0.015 0.000 1.176 116 A CA 1.294 53.260 52.037 -0.119 0.000 0.631 116 A CB -0.663 18.192 19.000 -0.240 0.000 0.814 116 A HN 0.158 nan 8.150 nan 0.000 0.446 117 F N -0.061 119.921 119.950 0.054 0.000 2.149 117 F HA -0.009 4.518 4.527 0.000 0.000 0.294 117 F C 2.135 177.955 175.800 0.033 0.000 1.095 117 F CA 1.147 59.179 58.000 0.055 0.000 1.276 117 F CB -0.866 38.248 39.000 0.191 0.000 1.023 117 F HN 0.287 nan 8.300 nan 0.000 0.480 118 K N 0.599 121.140 120.400 0.236 0.000 2.189 118 K HA -0.210 4.110 4.320 0.000 0.000 0.207 118 K C 1.806 178.450 176.600 0.072 0.000 1.046 118 K CA 1.573 57.930 56.287 0.117 0.000 0.928 118 K CB -0.395 32.134 32.500 0.047 0.000 0.720 118 K HN 0.334 nan 8.250 nan 0.000 0.458 119 L N -0.636 120.623 121.223 0.060 0.000 2.249 119 L HA 0.091 4.431 4.340 0.000 0.000 0.207 119 L C 2.403 179.282 176.870 0.014 0.000 1.090 119 L CA 0.660 55.514 54.840 0.023 0.000 0.802 119 L CB -0.239 41.822 42.059 0.003 0.000 0.947 119 L HN 0.302 nan 8.230 nan 0.000 0.453 120 A N -0.075 122.757 122.820 0.020 0.000 2.067 120 A HA 0.034 4.354 4.320 0.000 0.000 0.217 120 A C 2.381 179.954 177.584 -0.019 0.000 1.156 120 A CA 1.111 53.124 52.037 -0.040 0.000 0.683 120 A CB -0.361 18.554 19.000 -0.141 0.000 0.808 120 A HN 0.335 nan 8.150 nan 0.000 0.455 121 A N -0.281 122.552 122.820 0.022 0.000 2.121 121 A HA 0.251 4.571 4.320 0.000 0.000 0.218 121 A C 2.190 179.788 177.584 0.024 0.000 1.154 121 A CA 1.565 53.620 52.037 0.031 0.000 0.679 121 A CB -0.535 18.496 19.000 0.053 0.000 0.795 121 A HN 0.912 nan 8.150 nan 0.000 0.458 122 A N -0.490 122.340 122.820 0.017 0.000 2.072 122 A HA 0.064 4.384 4.320 0.000 0.000 0.216 122 A C 1.761 179.351 177.584 0.009 0.000 1.156 122 A CA 0.902 52.947 52.037 0.012 0.000 0.701 122 A CB -0.023 18.982 19.000 0.008 0.000 0.816 122 A HN 0.337 nan 8.150 nan 0.000 0.458 123 K N -0.257 120.148 120.400 0.007 0.000 2.374 123 K HA 0.331 4.651 4.320 0.000 0.000 0.196 123 K C -0.104 176.507 176.600 0.017 0.000 1.023 123 K CA 0.020 56.312 56.287 0.007 0.000 1.103 123 K CB 0.200 32.701 32.500 0.003 0.000 0.848 123 K HN 0.374 nan 8.250 nan 0.000 0.528 124 L N 3.421 124.660 121.223 0.026 0.000 2.307 124 L HA 0.198 4.538 4.340 0.000 0.000 0.282 124 L C -1.139 175.749 176.870 0.030 0.000 1.051 124 L CA -1.524 53.339 54.840 0.040 0.000 0.804 124 L CB 1.287 43.382 42.059 0.059 0.000 1.197 124 L HN -0.151 nan 8.230 nan 0.000 0.431 125 P HA 0.044 nan 4.420 nan 0.000 0.241 125 P C -0.292 177.023 177.300 0.025 0.000 1.191 125 P CA 0.528 63.641 63.100 0.022 0.000 0.771 125 P CB 0.080 31.792 31.700 0.020 0.000 0.929 126 I N -4.553 116.036 120.570 0.032 0.000 2.608 126 I HA 0.513 4.683 4.170 0.000 0.000 0.295 126 I C -0.289 175.846 176.117 0.030 0.000 1.049 126 I CA -1.865 59.452 61.300 0.030 0.000 1.063 126 I CB 1.850 39.869 38.000 0.031 0.000 1.248 126 I HN -0.406 nan 8.210 nan 0.000 0.424 127 K N 2.740 123.155 120.400 0.026 0.000 2.485 127 K HA 0.415 4.735 4.320 0.000 0.000 0.277 127 K C 0.001 176.617 176.600 0.028 0.000 0.990 127 K CA 0.501 56.804 56.287 0.026 0.000 0.994 127 K CB 0.496 33.010 32.500 0.023 0.000 0.906 127 K HN 0.967 nan 8.250 nan 0.000 0.488 128 T N -1.661 112.911 114.554 0.031 0.000 2.838 128 T HA 0.534 4.884 4.350 0.000 0.000 0.292 128 T C -0.508 174.215 174.700 0.038 0.000 1.113 128 T CA -0.866 61.251 62.100 0.028 0.000 1.008 128 T CB 2.057 70.941 68.868 0.026 0.000 1.259 128 T HN 0.481 nan 8.240 nan 0.000 0.520 129 T N -0.228 114.345 114.554 0.033 0.000 2.853 129 T HA 0.565 4.915 4.350 0.000 0.000 0.311 129 T C -1.855 172.892 174.700 0.079 0.000 1.307 129 T CA -0.731 61.413 62.100 0.073 0.000 1.019 129 T CB 1.282 70.191 68.868 0.069 0.000 1.264 129 T HN 0.611 nan 8.240 nan 0.000 0.497 130 F N 3.860 123.815 119.950 0.009 0.000 2.389 130 F HA 0.640 5.167 4.527 0.000 0.000 0.337 130 F C -0.256 175.579 175.800 0.058 0.000 1.112 130 F CA 0.314 58.337 58.000 0.037 0.000 1.192 130 F CB 0.840 39.885 39.000 0.074 0.000 1.185 130 F HN 0.447 nan 8.300 nan 0.000 0.552 131 V N 1.458 121.217 119.914 -0.257 0.000 2.932 131 V HA 0.573 4.693 4.120 0.000 0.000 0.307 131 V C -0.547 175.547 176.094 -0.000 0.000 1.147 131 V CA -0.865 61.418 62.300 -0.028 0.000 0.951 131 V CB 1.081 32.873 31.823 -0.051 0.000 1.031 131 V HN 0.791 nan 8.190 nan 0.000 0.426 132 T N 1.167 115.827 114.554 0.176 0.000 2.937 132 T HA 0.407 4.757 4.350 0.000 0.000 0.283 132 T C 0.901 175.650 174.700 0.082 0.000 1.012 132 T CA -0.337 61.908 62.100 0.242 0.000 0.997 132 T CB 2.217 71.286 68.868 0.335 0.000 1.136 132 T HN 0.879 nan 8.240 nan 0.000 0.551 133 K N 0.391 120.804 120.400 0.022 0.000 1.991 133 K HA -0.087 4.233 4.320 0.000 0.000 0.212 133 K C 0.015 176.597 176.600 -0.030 0.000 1.049 133 K CA 1.501 57.759 56.287 -0.048 0.000 0.932 133 K CB -0.264 32.178 32.500 -0.097 0.000 0.717 133 K HN 0.729 nan 8.250 nan 0.000 0.441 134 T N -1.216 113.333 114.554 -0.007 0.000 0.549 134 T HA -0.095 4.255 4.350 0.000 0.000 0.773 134 T C 0.391 175.076 174.700 -0.025 0.000 0.992 134 T CA 0.211 62.307 62.100 -0.006 0.000 4.072 134 T CB -0.261 68.605 68.868 -0.003 0.000 2.300 134 T HN 0.056 nan 8.240 nan 0.000 0.397 135 V N 4.285 124.189 119.914 -0.018 0.000 2.951 135 V HA 0.202 4.322 4.120 0.000 0.000 0.255 135 V C 1.146 177.222 176.094 -0.029 0.000 1.088 135 V CA 1.810 64.094 62.300 -0.025 0.000 1.109 135 V CB -0.129 31.683 31.823 -0.017 0.000 0.724 135 V HN 0.791 nan 8.190 nan 0.000 0.471 136 M N 0.000 119.586 119.600 -0.023 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 136 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411