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 2rfl_1_G DATA FIRST_RESID 4 DATA SEQUENCE SFPTRVYLLR HAKAAWAAPG ERDFDRGLNE AGFAEAEIIA DLAADRRYRP DATA SEQUENCE DLILSSTAAR CRQTTQAWQR AFNXGIDIVY IDEXYNARSE TYLSLIAAQT DATA SEQUENCE EVQSVXLVGH NPTXEATLEA XIGEDLLHAA LPSGFPTSGL AVLDQXXXXX DATA SEQUENCE XXXXRWRLID FLAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.768 174.600 0.279 0.000 1.055 4 S CA 0.000 58.214 58.200 0.023 0.000 1.107 4 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 5 F N 2.507 122.452 119.950 -0.009 0.000 2.492 5 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 5 F C -2.517 173.321 175.800 0.062 0.000 1.079 5 F CA -2.750 55.262 58.000 0.021 0.000 0.967 5 F CB 1.897 40.909 39.000 0.019 0.000 1.169 5 F HN -0.051 nan 8.300 nan 0.000 0.472 6 P HA 0.201 nan 4.420 nan 0.000 0.278 6 P C 0.009 177.360 177.300 0.084 0.000 1.266 6 P CA -0.231 62.876 63.100 0.012 0.000 0.807 6 P CB 1.123 32.825 31.700 0.003 0.000 1.094 7 T N -3.856 110.636 114.554 -0.103 0.000 2.975 7 T HA 0.245 4.595 4.350 -0.000 0.000 0.261 7 T C 0.500 175.247 174.700 0.078 0.000 0.984 7 T CA -0.112 61.980 62.100 -0.014 0.000 0.911 7 T CB 0.081 68.907 68.868 -0.071 0.000 1.127 7 T HN 0.292 nan 8.240 nan 0.000 0.514 8 R N 1.199 121.671 120.500 -0.046 0.000 2.409 8 R HA 0.666 5.005 4.340 -0.000 0.000 0.313 8 R C -1.919 174.194 176.300 -0.312 0.000 0.953 8 R CA -0.432 55.569 56.100 -0.165 0.000 0.849 8 R CB 1.636 31.794 30.300 -0.237 0.000 1.171 8 R HN 0.129 nan 8.270 nan 0.000 0.458 9 V N 5.778 125.434 119.914 -0.430 0.000 2.495 9 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 9 V C -1.008 174.666 176.094 -0.700 0.000 1.031 9 V CA -0.672 61.298 62.300 -0.550 0.000 0.871 9 V CB 1.425 32.829 31.823 -0.698 0.000 0.988 9 V HN 0.648 nan 8.190 nan 0.000 0.432 10 Y N 4.724 124.870 120.300 -0.256 0.000 2.387 10 Y HA 0.721 5.271 4.550 0.000 0.000 0.336 10 Y C -0.018 175.728 175.900 -0.258 0.000 1.067 10 Y CA -0.975 56.972 58.100 -0.255 0.000 1.114 10 Y CB 1.508 39.821 38.460 -0.245 0.000 1.208 10 Y HN 0.356 nan 8.280 nan 0.000 0.458 11 L N 4.927 126.121 121.223 -0.048 0.000 2.415 11 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 11 L C -1.489 175.407 176.870 0.043 0.000 0.984 11 L CA -0.606 54.209 54.840 -0.042 0.000 0.853 11 L CB 1.511 43.590 42.059 0.034 0.000 1.215 11 L HN 0.444 nan 8.230 nan 0.000 0.419 12 L N 4.219 125.371 121.223 -0.118 0.000 2.313 12 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 12 L C -0.156 176.605 176.870 -0.183 0.000 1.013 12 L CA -0.172 54.592 54.840 -0.127 0.000 0.816 12 L CB 1.717 43.548 42.059 -0.380 0.000 1.236 12 L HN 0.518 nan 8.230 nan 0.000 0.419 13 R N 4.021 124.449 120.500 -0.119 0.000 2.368 13 R HA 0.342 4.682 4.340 -0.000 0.000 0.302 13 R C -0.249 175.910 176.300 -0.236 0.000 1.002 13 R CA -0.599 55.326 56.100 -0.292 0.000 0.929 13 R CB 0.569 30.667 30.300 -0.336 0.000 1.073 13 R HN 0.860 nan 8.270 nan 0.000 0.464 14 H N 1.783 120.751 119.070 -0.169 0.000 2.998 14 H HA 0.063 4.619 4.556 -0.000 0.000 0.353 14 H C -0.443 174.850 175.328 -0.058 0.000 1.099 14 H CA 0.126 56.087 56.048 -0.146 0.000 1.393 14 H CB 0.333 29.964 29.762 -0.218 0.000 1.343 14 H HN 0.666 nan 8.280 nan 0.000 0.609 15 A N 2.475 125.357 122.820 0.103 0.000 2.275 15 A HA 0.183 4.503 4.320 -0.000 0.000 0.282 15 A C 0.462 178.113 177.584 0.111 0.000 1.275 15 A CA -0.646 51.433 52.037 0.071 0.000 0.842 15 A CB 0.174 19.204 19.000 0.051 0.000 1.280 15 A HN 0.822 nan 8.150 nan 0.000 0.508 16 K N 0.388 120.811 120.400 0.039 0.000 2.402 16 K HA 0.354 4.674 4.320 -0.000 0.000 0.285 16 K C -0.004 176.578 176.600 -0.030 0.000 1.054 16 K CA 0.101 56.409 56.287 0.035 0.000 1.001 16 K CB 0.125 32.629 32.500 0.007 0.000 0.946 16 K HN 0.690 nan 8.250 nan 0.000 0.473 17 A N 3.556 126.386 122.820 0.016 0.000 2.354 17 A HA 0.458 4.778 4.320 -0.000 0.000 0.269 17 A C -0.010 177.527 177.584 -0.079 0.000 1.109 17 A CA -0.334 51.663 52.037 -0.068 0.000 0.800 17 A CB 0.648 19.610 19.000 -0.063 0.000 1.045 17 A HN 0.891 nan 8.150 nan 0.000 0.489 18 A N 1.877 124.619 122.820 -0.130 0.000 2.520 18 A HA 0.393 4.713 4.320 -0.000 0.000 0.235 18 A C 0.323 177.897 177.584 -0.017 0.000 1.065 18 A CA 0.148 52.084 52.037 -0.168 0.000 0.764 18 A CB -0.258 18.655 19.000 -0.146 0.000 1.002 18 A HN 1.462 nan 8.150 nan 0.000 0.502 19 W N 0.897 122.203 121.300 0.010 0.000 2.112 19 W HA 0.530 5.190 4.660 -0.000 0.000 0.349 19 W C 0.276 176.803 176.519 0.013 0.000 1.289 19 W CA -1.325 56.028 57.345 0.015 0.000 1.256 19 W CB -0.610 28.861 29.460 0.019 0.000 1.148 19 W HN 0.908 nan 8.180 nan 0.000 0.590 20 A N 2.219 125.231 122.820 0.320 0.000 2.477 20 A HA 0.592 4.912 4.320 -0.000 0.000 0.246 20 A C 0.021 177.694 177.584 0.149 0.000 1.078 20 A CA -0.093 52.051 52.037 0.179 0.000 0.770 20 A CB -0.448 18.613 19.000 0.102 0.000 1.011 20 A HN 1.253 nan 8.150 nan 0.000 0.494 21 A N 3.986 126.885 122.820 0.132 0.000 2.301 21 A HA 0.679 4.999 4.320 -0.000 0.000 0.312 21 A C -2.373 175.233 177.584 0.037 0.000 1.182 21 A CA -1.672 50.411 52.037 0.077 0.000 0.826 21 A CB -0.240 18.819 19.000 0.099 0.000 1.134 21 A HN 0.666 nan 8.150 nan 0.000 0.501 22 P HA 0.252 nan 4.420 nan 0.000 0.262 22 P C 1.075 178.385 177.300 0.016 0.000 1.182 22 P CA 1.824 64.926 63.100 0.003 0.000 0.761 22 P CB 0.552 32.245 31.700 -0.012 0.000 0.795 23 G N 1.434 110.245 108.800 0.018 0.000 2.199 23 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 23 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 23 G C 0.252 175.169 174.900 0.029 0.000 0.982 23 G CA 0.375 45.487 45.100 0.021 0.000 0.632 23 G HN 0.664 nan 8.290 nan 0.000 0.529 24 E N 0.396 120.619 120.200 0.038 0.000 2.280 24 E HA 0.665 5.015 4.350 -0.000 0.000 0.264 24 E C 0.730 177.365 176.600 0.057 0.000 1.064 24 E CA -0.904 55.525 56.400 0.048 0.000 0.900 24 E CB 0.483 30.216 29.700 0.055 0.000 1.123 24 E HN 0.123 nan 8.360 nan 0.000 0.418 25 R N 1.601 122.141 120.500 0.067 0.000 2.459 25 R HA 0.089 4.429 4.340 -0.000 0.000 0.281 25 R C 0.066 176.432 176.300 0.110 0.000 1.050 25 R CA -0.038 56.117 56.100 0.091 0.000 1.055 25 R CB 1.003 31.364 30.300 0.102 0.000 1.045 25 R HN 0.789 nan 8.270 nan 0.000 0.495 26 D N 1.167 121.656 120.400 0.149 0.000 2.144 26 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 26 D C 1.423 177.814 176.300 0.152 0.000 0.978 26 D CA 0.875 54.977 54.000 0.170 0.000 0.833 26 D CB -0.008 40.933 40.800 0.235 0.000 0.961 26 D HN 0.500 nan 8.370 nan 0.000 0.470 27 F N 0.908 120.839 119.950 -0.031 0.000 2.236 27 F HA -0.143 4.384 4.527 -0.000 0.000 0.302 27 F C 1.057 176.752 175.800 -0.174 0.000 1.073 27 F CA 1.286 59.109 58.000 -0.296 0.000 1.336 27 F CB 0.132 38.918 39.000 -0.356 0.000 1.040 27 F HN -0.052 nan 8.300 nan 0.000 0.507 28 D N -0.084 120.306 120.400 -0.016 0.000 2.463 28 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 28 D C 0.091 176.357 176.300 -0.056 0.000 1.174 28 D CA 0.009 53.980 54.000 -0.049 0.000 0.829 28 D CB -0.017 40.811 40.800 0.047 0.000 0.993 28 D HN 0.198 nan 8.370 nan 0.000 0.497 29 R N 0.132 120.586 120.500 -0.077 0.000 2.308 29 R HA 0.508 4.848 4.340 -0.000 0.000 0.305 29 R C 0.852 177.078 176.300 -0.123 0.000 1.053 29 R CA -0.230 55.834 56.100 -0.060 0.000 0.957 29 R CB 1.487 31.772 30.300 -0.026 0.000 1.022 29 R HN -0.020 nan 8.270 nan 0.000 0.461 30 G N 2.410 111.147 108.800 -0.105 0.000 2.568 30 G HA2 0.400 4.360 3.960 -0.000 0.000 0.293 30 G HA3 0.400 4.360 3.960 -0.000 0.000 0.293 30 G C -0.341 174.413 174.900 -0.244 0.000 1.347 30 G CA -0.869 44.138 45.100 -0.155 0.000 1.039 30 G HN 0.342 nan 8.290 nan 0.000 0.523 31 L N 0.529 121.483 121.223 -0.449 0.000 2.436 31 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 31 L C 1.014 177.593 176.870 -0.484 0.000 1.168 31 L CA -0.603 53.876 54.840 -0.601 0.000 0.815 31 L CB 0.756 42.167 42.059 -1.079 0.000 1.109 31 L HN 0.810 nan 8.230 nan 0.000 0.462 32 N N 0.166 118.684 118.700 -0.303 0.000 2.448 32 N HA 0.139 4.879 4.740 -0.000 0.000 0.274 32 N C 0.297 175.789 175.510 -0.030 0.000 1.239 32 N CA -0.887 52.063 53.050 -0.166 0.000 0.982 32 N CB 1.076 39.434 38.487 -0.214 0.000 1.199 32 N HN 0.567 nan 8.380 nan 0.000 0.576 33 E N -0.199 120.042 120.200 0.069 0.000 2.086 33 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 33 E C 2.016 178.681 176.600 0.108 0.000 1.012 33 E CA 1.913 58.405 56.400 0.153 0.000 0.812 33 E CB -0.360 29.378 29.700 0.062 0.000 0.743 33 E HN 0.710 nan 8.360 nan 0.000 0.453 34 A N 1.102 123.936 122.820 0.024 0.000 1.902 34 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 34 A C 2.428 180.028 177.584 0.027 0.000 1.181 34 A CA 1.808 53.858 52.037 0.022 0.000 0.623 34 A CB -1.111 17.888 19.000 -0.003 0.000 0.818 34 A HN 0.376 nan 8.150 nan 0.000 0.443 35 G N -1.095 107.690 108.800 -0.026 0.000 2.421 35 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 35 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 35 G C 1.329 176.213 174.900 -0.027 0.000 1.171 35 G CA 1.090 46.154 45.100 -0.059 0.000 0.775 35 G HN 0.366 nan 8.290 nan 0.000 0.543 36 F N 1.984 121.945 119.950 0.019 0.000 2.087 36 F HA -0.115 4.412 4.527 0.000 0.000 0.299 36 F C 3.084 178.897 175.800 0.021 0.000 1.100 36 F CA 1.001 59.012 58.000 0.020 0.000 1.226 36 F CB -0.838 38.163 39.000 0.001 0.000 0.983 36 F HN 0.259 nan 8.300 nan 0.000 0.479 37 A N -0.281 122.670 122.820 0.219 0.000 1.865 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 37 A C 2.161 179.799 177.584 0.091 0.000 1.191 37 A CA 1.890 53.998 52.037 0.117 0.000 0.623 37 A CB -1.025 18.022 19.000 0.079 0.000 0.826 37 A HN 0.441 nan 8.150 nan 0.000 0.444 38 E N -0.539 119.712 120.200 0.085 0.000 2.136 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 38 E C 2.287 178.953 176.600 0.110 0.000 1.019 38 E CA 1.302 57.752 56.400 0.084 0.000 0.819 38 E CB -0.308 29.438 29.700 0.078 0.000 0.739 38 E HN 0.641 nan 8.360 nan 0.000 0.458 39 A N 0.976 123.879 122.820 0.137 0.000 1.873 39 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 39 A C 2.043 179.711 177.584 0.140 0.000 1.186 39 A CA 1.633 53.786 52.037 0.195 0.000 0.616 39 A CB -0.450 18.676 19.000 0.211 0.000 0.823 39 A HN 0.289 nan 8.150 nan 0.000 0.442 40 E N -0.176 120.084 120.200 0.099 0.000 2.031 40 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 40 E C 1.836 178.408 176.600 -0.047 0.000 0.994 40 E CA 1.456 57.868 56.400 0.019 0.000 0.800 40 E CB -0.267 29.451 29.700 0.031 0.000 0.752 40 E HN 0.608 nan 8.360 nan 0.000 0.447 41 I N 0.912 121.473 120.570 -0.016 0.000 2.127 41 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 41 I C 2.295 178.371 176.117 -0.068 0.000 1.075 41 I CA 0.805 62.082 61.300 -0.038 0.000 1.334 41 I CB -0.246 37.752 38.000 -0.003 0.000 1.040 41 I HN 0.278 nan 8.210 nan 0.000 0.405 42 I N 0.846 121.407 120.570 -0.016 0.000 2.179 42 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 42 I C 2.813 178.790 176.117 -0.233 0.000 1.088 42 I CA 1.824 63.119 61.300 -0.008 0.000 1.357 42 I CB -1.686 36.409 38.000 0.158 0.000 1.051 42 I HN 0.213 nan 8.210 nan 0.000 0.409 43 A N 0.514 123.067 122.820 -0.445 0.000 1.940 43 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 43 A C 1.992 179.121 177.584 -0.758 0.000 1.176 43 A CA 2.155 53.504 52.037 -1.146 0.000 0.631 43 A CB -0.661 17.674 19.000 -1.109 0.000 0.814 43 A HN 0.377 nan 8.150 nan 0.000 0.446 44 D N -0.643 119.484 120.400 -0.455 0.000 2.117 44 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 44 D C 1.815 177.902 176.300 -0.355 0.000 0.982 44 D CA 0.904 54.672 54.000 -0.386 0.000 0.828 44 D CB -0.430 40.224 40.800 -0.243 0.000 0.967 44 D HN 0.277 nan 8.370 nan 0.000 0.464 45 L N 1.200 122.261 121.223 -0.270 0.000 1.990 45 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 45 L C 2.106 178.820 176.870 -0.259 0.000 1.072 45 L CA 1.846 56.558 54.840 -0.214 0.000 0.755 45 L CB -1.042 40.946 42.059 -0.117 0.000 0.889 45 L HN 0.010 nan 8.230 nan 0.000 0.432 46 A N -1.297 121.355 122.820 -0.280 0.000 2.070 46 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 46 A C 2.287 179.764 177.584 -0.178 0.000 1.159 46 A CA 1.588 53.534 52.037 -0.151 0.000 0.656 46 A CB -0.825 18.048 19.000 -0.211 0.000 0.800 46 A HN 0.545 nan 8.150 nan 0.000 0.453 47 A N -0.616 121.887 122.820 -0.529 0.000 2.081 47 A HA 0.076 4.395 4.320 -0.000 0.000 0.214 47 A C 1.411 178.737 177.584 -0.430 0.000 1.158 47 A CA 1.059 52.600 52.037 -0.826 0.000 0.724 47 A CB -0.187 17.997 19.000 -1.361 0.000 0.826 47 A HN 0.340 nan 8.150 nan 0.000 0.463 48 D N -0.247 119.946 120.400 -0.345 0.000 2.378 48 D HA -0.022 4.618 4.640 -0.000 0.000 0.222 48 D C 1.511 177.667 176.300 -0.240 0.000 0.980 48 D CA 0.774 54.624 54.000 -0.249 0.000 0.907 48 D CB -0.013 40.657 40.800 -0.217 0.000 0.899 48 D HN 0.415 nan 8.370 nan 0.000 0.527 49 R N -0.257 120.057 120.500 -0.310 0.000 2.531 49 R HA 0.180 4.520 4.340 -0.000 0.000 0.316 49 R C -0.168 175.949 176.300 -0.305 0.000 0.955 49 R CA -0.332 55.488 56.100 -0.466 0.000 1.120 49 R CB 1.029 30.729 30.300 -0.999 0.000 1.361 49 R HN -0.123 nan 8.270 nan 0.000 0.534 50 R N 0.296 120.768 120.500 -0.047 0.000 3.423 50 R HA -0.190 4.150 4.340 -0.000 0.000 0.271 50 R C -0.994 175.537 176.300 0.384 0.000 1.093 50 R CA 0.646 56.850 56.100 0.173 0.000 0.730 50 R CB -2.475 27.892 30.300 0.111 0.000 1.190 50 R HN 0.216 nan 8.270 nan 0.000 0.437 51 Y N 0.598 121.057 120.300 0.265 0.000 2.933 51 Y HA 0.237 4.787 4.550 -0.000 0.000 0.380 51 Y C 1.309 177.102 175.900 -0.179 0.000 1.056 51 Y CA -1.195 57.017 58.100 0.188 0.000 1.704 51 Y CB 0.050 38.630 38.460 0.201 0.000 1.558 51 Y HN 0.027 nan 8.280 nan 0.000 0.501 52 R N 3.176 123.681 120.500 0.008 0.000 2.242 52 R HA 0.225 4.565 4.340 -0.000 0.000 0.334 52 R C -2.674 173.483 176.300 -0.239 0.000 1.071 52 R CA -1.388 54.434 56.100 -0.464 0.000 0.922 52 R CB 0.540 30.739 30.300 -0.169 0.000 1.023 52 R HN 0.076 nan 8.270 nan 0.000 0.458 53 P HA 0.174 nan 4.420 nan 0.000 0.279 53 P C -0.711 176.534 177.300 -0.091 0.000 1.252 53 P CA -0.395 62.662 63.100 -0.072 0.000 0.811 53 P CB 1.082 32.696 31.700 -0.144 0.000 1.035 54 D N -0.107 120.273 120.400 -0.034 0.000 2.271 54 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 54 D C 0.237 176.503 176.300 -0.057 0.000 0.967 54 D CA 1.086 55.060 54.000 -0.044 0.000 0.867 54 D CB 0.048 40.829 40.800 -0.031 0.000 0.960 54 D HN 0.142 nan 8.370 nan 0.000 0.509 55 L N 0.641 121.823 121.223 -0.068 0.000 2.476 55 L HA 0.407 4.747 4.340 -0.000 0.000 0.269 55 L C -1.653 175.144 176.870 -0.122 0.000 0.965 55 L CA -0.534 54.255 54.840 -0.086 0.000 0.845 55 L CB 1.790 43.810 42.059 -0.066 0.000 1.259 55 L HN -0.225 nan 8.230 nan 0.000 0.403 56 I N 6.030 126.502 120.570 -0.164 0.000 2.312 56 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 56 I C -0.637 175.328 176.117 -0.253 0.000 1.008 56 I CA -0.393 60.774 61.300 -0.222 0.000 1.226 56 I CB 1.273 39.121 38.000 -0.252 0.000 1.371 56 I HN 0.436 nan 8.210 nan 0.000 0.468 57 L N 6.003 127.081 121.223 -0.241 0.000 2.277 57 L HA 0.431 4.771 4.340 -0.000 0.000 0.284 57 L C -0.007 176.712 176.870 -0.252 0.000 1.028 57 L CA -0.131 54.571 54.840 -0.229 0.000 0.835 57 L CB 1.402 43.347 42.059 -0.191 0.000 1.215 57 L HN 0.578 nan 8.230 nan 0.000 0.425 58 S N 2.043 117.587 115.700 -0.260 0.000 2.513 58 S HA 0.429 4.899 4.470 -0.000 0.000 0.299 58 S C -0.192 174.430 174.600 0.037 0.000 1.087 58 S CA -0.441 57.661 58.200 -0.164 0.000 1.012 58 S CB 2.016 65.096 63.200 -0.199 0.000 1.044 58 S HN 0.587 nan 8.310 nan 0.000 0.485 59 S N 2.025 117.781 115.700 0.094 0.000 2.573 59 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 59 S C 1.534 176.287 174.600 0.256 0.000 1.346 59 S CA 0.474 58.818 58.200 0.239 0.000 1.034 59 S CB 0.368 63.806 63.200 0.395 0.000 0.879 59 S HN 0.974 nan 8.310 nan 0.000 0.528 60 T N 1.691 116.402 114.554 0.260 0.000 3.067 60 T HA 0.323 4.673 4.350 -0.000 0.000 0.261 60 T C 0.786 175.247 174.700 -0.399 0.000 1.110 60 T CA 0.315 62.511 62.100 0.161 0.000 1.113 60 T CB -0.441 68.696 68.868 0.449 0.000 0.917 60 T HN 0.879 nan 8.240 nan 0.000 0.499 61 A N 1.105 123.540 122.820 -0.642 0.000 2.498 61 A HA 0.701 5.021 4.320 -0.000 0.000 0.239 61 A C 2.004 179.139 177.584 -0.747 0.000 1.068 61 A CA 0.107 51.322 52.037 -1.370 0.000 0.766 61 A CB -0.289 18.301 19.000 -0.683 0.000 1.003 61 A HN 0.569 nan 8.150 nan 0.000 0.497 62 A N 2.383 124.760 122.820 -0.738 0.000 1.954 62 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 62 A C 2.153 179.576 177.584 -0.269 0.000 1.199 62 A CA 2.351 54.156 52.037 -0.386 0.000 0.657 62 A CB -0.638 18.190 19.000 -0.286 0.000 0.823 62 A HN 0.993 nan 8.150 nan 0.000 0.463 63 R N -1.243 119.083 120.500 -0.291 0.000 2.090 63 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 63 R C 2.139 178.331 176.300 -0.180 0.000 1.110 63 R CA 1.467 57.409 56.100 -0.264 0.000 0.973 63 R CB -1.165 28.897 30.300 -0.396 0.000 0.869 63 R HN 0.454 nan 8.270 nan 0.000 0.440 64 C N 1.111 120.301 119.300 -0.184 0.000 2.453 64 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 64 C C 2.729 177.707 174.990 -0.020 0.000 1.262 64 C CA 0.576 59.536 59.018 -0.095 0.000 1.718 64 C CB -0.854 26.833 27.740 -0.088 0.000 2.031 64 C HN 0.508 nan 8.230 nan 0.000 0.480 65 R N 0.538 121.018 120.500 -0.032 0.000 2.094 65 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 65 R C 2.303 178.634 176.300 0.052 0.000 1.137 65 R CA 1.710 57.824 56.100 0.022 0.000 0.943 65 R CB -0.435 29.771 30.300 -0.158 0.000 0.850 65 R HN 0.666 nan 8.270 nan 0.000 0.433 66 Q N -0.742 119.064 119.800 0.010 0.000 2.291 66 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 66 Q C 1.734 177.803 176.000 0.115 0.000 0.976 66 Q CA 1.605 57.454 55.803 0.076 0.000 0.875 66 Q CB 0.161 28.920 28.738 0.034 0.000 0.927 66 Q HN 0.370 nan 8.270 nan 0.000 0.450 67 T N -0.325 114.270 114.554 0.069 0.000 2.894 67 T HA -0.054 4.296 4.350 -0.000 0.000 0.258 67 T C 1.910 176.693 174.700 0.138 0.000 1.043 67 T CA 1.271 63.435 62.100 0.105 0.000 1.141 67 T CB -0.200 68.689 68.868 0.036 0.000 0.873 67 T HN 0.254 nan 8.240 nan 0.000 0.449 68 T N 2.858 117.448 114.554 0.060 0.000 2.720 68 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 68 T C 2.120 176.935 174.700 0.190 0.000 1.037 68 T CA 1.284 63.422 62.100 0.064 0.000 1.144 68 T CB -0.342 68.577 68.868 0.086 0.000 0.864 68 T HN 0.484 nan 8.240 nan 0.000 0.444 69 Q N 0.783 120.697 119.800 0.190 0.000 2.030 69 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 69 Q C 2.826 178.950 176.000 0.207 0.000 0.986 69 Q CA 1.545 57.458 55.803 0.183 0.000 0.843 69 Q CB -0.467 28.362 28.738 0.152 0.000 0.904 69 Q HN 0.580 nan 8.270 nan 0.000 0.420 70 A N 0.656 123.624 122.820 0.246 0.000 1.903 70 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 70 A C 1.611 179.359 177.584 0.274 0.000 1.191 70 A CA 1.728 53.910 52.037 0.243 0.000 0.638 70 A CB -1.131 18.039 19.000 0.283 0.000 0.823 70 A HN 0.520 nan 8.150 nan 0.000 0.451 71 W N -0.233 121.129 121.300 0.102 0.000 2.402 71 W HA -0.056 4.604 4.660 -0.000 0.000 0.286 71 W C 2.568 179.205 176.519 0.198 0.000 1.221 71 W CA 1.167 58.612 57.345 0.167 0.000 1.257 71 W CB -0.659 28.865 29.460 0.107 0.000 1.120 71 W HN 0.465 nan 8.180 nan 0.000 0.551 72 Q N -0.188 119.800 119.800 0.314 0.000 2.124 72 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 72 Q C 2.314 178.412 176.000 0.163 0.000 0.977 72 Q CA 1.522 57.451 55.803 0.209 0.000 0.850 72 Q CB -0.308 28.521 28.738 0.152 0.000 0.901 72 Q HN 0.275 nan 8.270 nan 0.000 0.429 73 R N 0.128 120.705 120.500 0.128 0.000 2.062 73 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 73 R C 2.145 178.445 176.300 -0.000 0.000 1.136 73 R CA 1.283 57.417 56.100 0.056 0.000 0.948 73 R CB -0.241 30.082 30.300 0.038 0.000 0.845 73 R HN 0.226 nan 8.270 nan 0.000 0.430 74 A N -0.407 122.385 122.820 -0.047 0.000 2.019 74 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 74 A C 1.721 179.069 177.584 -0.393 0.000 1.164 74 A CA 1.148 53.029 52.037 -0.260 0.000 0.644 74 A CB -0.370 18.359 19.000 -0.451 0.000 0.805 74 A HN 0.385 nan 8.150 nan 0.000 0.449 75 F N -0.618 119.293 119.950 -0.065 0.000 2.437 75 F HA 0.122 4.649 4.527 -0.000 0.000 0.288 75 F C 0.905 176.694 175.800 -0.018 0.000 1.085 75 F CA 0.454 58.431 58.000 -0.039 0.000 1.430 75 F CB -0.096 38.898 39.000 -0.010 0.000 1.120 75 F HN 0.175 nan 8.300 nan 0.000 0.556 79 I N 1.977 122.545 120.570 -0.002 0.000 2.581 79 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 79 I C 0.145 176.239 176.117 -0.037 0.000 1.129 79 I CA -0.268 61.010 61.300 -0.036 0.000 1.397 79 I CB 0.586 38.547 38.000 -0.065 0.000 1.399 79 I HN 0.138 nan 8.210 nan 0.000 0.537 80 D N 8.360 128.732 120.400 -0.046 0.000 2.383 80 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 80 D C -0.576 175.666 176.300 -0.097 0.000 1.166 80 D CA 0.181 54.151 54.000 -0.051 0.000 0.879 80 D CB 0.719 41.496 40.800 -0.037 0.000 1.164 80 D HN 0.379 nan 8.370 nan 0.000 0.462 81 I N 3.819 124.320 120.570 -0.115 0.000 2.418 81 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 81 I C -0.628 175.312 176.117 -0.296 0.000 1.008 81 I CA -1.058 60.098 61.300 -0.241 0.000 1.104 81 I CB 2.054 39.892 38.000 -0.269 0.000 1.264 81 I HN 0.162 nan 8.210 nan 0.000 0.438 82 V N 6.880 126.577 119.914 -0.360 0.000 2.495 82 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 82 V C -0.963 174.894 176.094 -0.394 0.000 1.031 82 V CA -0.657 61.483 62.300 -0.266 0.000 0.871 82 V CB 1.651 33.406 31.823 -0.113 0.000 0.988 82 V HN 0.386 nan 8.190 nan 0.000 0.432 83 Y N 5.120 125.421 120.300 0.001 0.000 2.326 83 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 83 Y C 0.120 176.040 175.900 0.033 0.000 1.023 83 Y CA -0.595 57.515 58.100 0.016 0.000 1.143 83 Y CB 1.186 39.663 38.460 0.028 0.000 1.183 83 Y HN 0.430 nan 8.280 nan 0.000 0.485 84 I N 2.774 123.445 120.570 0.168 0.000 2.410 84 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 84 I C 0.241 176.469 176.117 0.185 0.000 1.009 84 I CA -0.313 61.068 61.300 0.136 0.000 1.111 84 I CB 1.752 39.800 38.000 0.080 0.000 1.262 84 I HN 0.607 nan 8.210 nan 0.000 0.443 85 D N 3.599 124.100 120.400 0.169 0.000 2.144 85 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 85 D C 0.706 177.129 176.300 0.206 0.000 0.984 85 D CA 1.260 55.372 54.000 0.186 0.000 0.834 85 D CB 0.322 41.173 40.800 0.085 0.000 0.955 85 D HN 0.593 nan 8.370 nan 0.000 0.465 89 N N 2.179 120.576 118.700 -0.504 0.000 2.642 89 N HA -0.109 4.631 4.740 -0.000 0.000 0.269 89 N C -0.635 174.750 175.510 -0.209 0.000 1.073 89 N CA 1.492 54.275 53.050 -0.445 0.000 0.748 89 N CB -0.821 37.313 38.487 -0.589 0.000 0.894 89 N HN 0.939 nan 8.380 nan 0.000 0.548 90 A N 0.567 123.289 122.820 -0.164 0.000 2.539 90 A HA 0.864 5.184 4.320 -0.000 0.000 0.272 90 A C 0.097 177.559 177.584 -0.202 0.000 1.286 90 A CA -0.771 51.191 52.037 -0.126 0.000 0.792 90 A CB 1.476 20.458 19.000 -0.029 0.000 1.355 90 A HN 0.331 nan 8.150 nan 0.000 0.472 91 R N -0.673 119.716 120.500 -0.185 0.000 2.828 91 R HA 0.598 4.938 4.340 -0.000 0.000 0.264 91 R C 0.749 176.885 176.300 -0.272 0.000 1.022 91 R CA 0.132 56.118 56.100 -0.190 0.000 1.021 91 R CB 1.254 31.496 30.300 -0.097 0.000 1.163 91 R HN 0.639 nan 8.270 nan 0.000 0.494 92 S N 0.227 115.798 115.700 -0.215 0.000 2.387 92 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 92 S C 1.295 175.875 174.600 -0.034 0.000 1.035 92 S CA 1.768 59.878 58.200 -0.150 0.000 1.014 92 S CB -0.136 63.017 63.200 -0.079 0.000 0.836 92 S HN 0.660 nan 8.310 nan 0.000 0.466 93 E N 0.188 120.373 120.200 -0.025 0.000 2.077 93 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 93 E C 2.235 178.868 176.600 0.055 0.000 0.989 93 E CA 1.615 58.026 56.400 0.018 0.000 0.800 93 E CB -0.803 28.901 29.700 0.007 0.000 0.746 93 E HN 0.552 nan 8.360 nan 0.000 0.452 94 T N 1.035 115.623 114.554 0.057 0.000 2.720 94 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 94 T C 1.673 176.513 174.700 0.234 0.000 1.037 94 T CA 1.241 63.418 62.100 0.127 0.000 1.144 94 T CB -0.333 68.627 68.868 0.153 0.000 0.864 94 T HN 0.151 nan 8.240 nan 0.000 0.444 95 Y N 1.093 121.386 120.300 -0.012 0.000 2.163 95 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 95 Y C 2.401 178.281 175.900 -0.034 0.000 1.136 95 Y CA -0.210 57.873 58.100 -0.029 0.000 1.147 95 Y CB -0.943 37.489 38.460 -0.045 0.000 0.987 95 Y HN 0.116 nan 8.280 nan 0.000 0.509 96 L N -1.078 120.234 121.223 0.148 0.000 2.042 96 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 96 L C 2.366 179.276 176.870 0.067 0.000 1.076 96 L CA 1.811 56.697 54.840 0.077 0.000 0.749 96 L CB -1.264 40.836 42.059 0.069 0.000 0.893 96 L HN 0.187 nan 8.230 nan 0.000 0.432 97 S N -0.234 115.509 115.700 0.072 0.000 2.399 97 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 97 S C 1.995 176.621 174.600 0.044 0.000 1.022 97 S CA 0.981 59.216 58.200 0.058 0.000 0.983 97 S CB -0.049 63.184 63.200 0.055 0.000 0.803 97 S HN 0.313 nan 8.310 nan 0.000 0.480 98 L N 0.239 121.481 121.223 0.031 0.000 2.131 98 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 98 L C 1.990 178.849 176.870 -0.019 0.000 1.087 98 L CA 0.683 55.521 54.840 -0.004 0.000 0.767 98 L CB -0.371 41.663 42.059 -0.042 0.000 0.917 98 L HN 0.290 nan 8.230 nan 0.000 0.441 99 I N 0.110 120.666 120.570 -0.023 0.000 2.133 99 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 99 I C 2.778 178.932 176.117 0.063 0.000 1.074 99 I CA 1.274 62.568 61.300 -0.009 0.000 1.342 99 I CB -0.527 37.441 38.000 -0.053 0.000 1.053 99 I HN 0.159 nan 8.210 nan 0.000 0.404 100 A N 0.528 123.397 122.820 0.082 0.000 2.042 100 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 100 A C 2.326 179.959 177.584 0.081 0.000 1.167 100 A CA 2.248 54.346 52.037 0.101 0.000 0.649 100 A CB -0.775 18.277 19.000 0.086 0.000 0.809 100 A HN 0.512 nan 8.150 nan 0.000 0.457 101 A N -1.780 121.075 122.820 0.059 0.000 2.169 101 A HA 0.174 4.494 4.320 -0.000 0.000 0.210 101 A C 0.903 178.516 177.584 0.048 0.000 1.168 101 A CA 0.098 52.163 52.037 0.046 0.000 0.813 101 A CB 0.135 19.154 19.000 0.033 0.000 0.861 101 A HN 0.405 nan 8.150 nan 0.000 0.481 102 Q N 1.251 121.084 119.800 0.055 0.000 2.810 102 Q HA 0.171 4.511 4.340 -0.000 0.000 0.236 102 Q C 0.207 176.272 176.000 0.108 0.000 1.278 102 Q CA 0.397 56.236 55.803 0.060 0.000 1.065 102 Q CB -0.363 28.395 28.738 0.035 0.000 1.364 102 Q HN 0.484 nan 8.270 nan 0.000 0.570 103 T N -2.584 112.034 114.554 0.108 0.000 3.188 103 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 103 T C 0.549 175.348 174.700 0.164 0.000 1.077 103 T CA -0.031 62.153 62.100 0.139 0.000 0.967 103 T CB 0.081 68.993 68.868 0.073 0.000 1.006 103 T HN 0.365 nan 8.240 nan 0.000 0.552 104 E N 0.616 120.929 120.200 0.187 0.000 2.968 104 E HA 0.347 4.697 4.350 -0.000 0.000 0.202 104 E C -1.055 175.729 176.600 0.306 0.000 0.979 104 E CA -0.204 56.327 56.400 0.217 0.000 1.192 104 E CB 1.436 31.194 29.700 0.096 0.000 1.059 104 E HN 0.264 nan 8.360 nan 0.000 0.470 105 V N 1.437 121.544 119.914 0.322 0.000 2.623 105 V HA 0.072 4.192 4.120 -0.000 0.000 0.304 105 V C 0.751 176.732 176.094 -0.188 0.000 1.054 105 V CA -0.496 61.867 62.300 0.105 0.000 0.882 105 V CB 2.023 33.867 31.823 0.035 0.000 1.002 105 V HN 0.141 nan 8.190 nan 0.000 0.424 106 Q N 2.476 122.021 119.800 -0.425 0.000 2.230 106 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 106 Q C 0.742 176.461 176.000 -0.468 0.000 0.963 106 Q CA 1.244 56.485 55.803 -0.936 0.000 0.866 106 Q CB 0.414 28.784 28.738 -0.615 0.000 0.931 106 Q HN 0.808 nan 8.270 nan 0.000 0.452 107 S N -0.252 115.311 115.700 -0.229 0.000 2.750 107 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 107 S C -0.985 173.589 174.600 -0.043 0.000 1.165 107 S CA -0.657 57.472 58.200 -0.119 0.000 1.047 107 S CB 1.256 64.435 63.200 -0.036 0.000 1.056 107 S HN 0.201 nan 8.310 nan 0.000 0.481 111 V N 1.960 121.679 119.914 -0.325 0.000 2.304 111 V HA 0.757 4.877 4.120 -0.000 0.000 0.269 111 V C 0.649 176.614 176.094 -0.216 0.000 1.036 111 V CA -0.057 62.075 62.300 -0.280 0.000 0.840 111 V CB 0.825 32.487 31.823 -0.268 0.000 1.036 111 V HN 0.888 nan 8.190 nan 0.000 0.466 112 G N 3.352 112.034 108.800 -0.196 0.000 3.211 112 G HA2 0.684 4.644 3.960 -0.000 0.000 0.262 112 G HA3 0.684 4.644 3.960 -0.000 0.000 0.262 112 G C -1.084 173.777 174.900 -0.065 0.000 1.352 112 G CA -0.639 44.472 45.100 0.018 0.000 1.004 112 G HN 0.633 nan 8.290 nan 0.000 0.559 113 H N -0.052 119.152 119.070 0.224 0.000 2.747 113 H HA 0.359 4.914 4.556 -0.000 0.000 0.371 113 H C -0.528 174.780 175.328 -0.033 0.000 1.161 113 H CA -0.846 55.278 56.048 0.126 0.000 1.167 113 H CB 2.016 31.895 29.762 0.194 0.000 1.732 113 H HN 0.255 nan 8.280 nan 0.000 0.544 114 N N 1.813 120.534 118.700 0.035 0.000 2.444 114 N HA 0.060 4.800 4.740 -0.000 0.000 0.255 114 N C -1.467 174.045 175.510 0.003 0.000 1.255 114 N CA -1.408 51.624 53.050 -0.031 0.000 0.933 114 N CB 0.631 39.095 38.487 -0.038 0.000 1.143 114 N HN 0.475 nan 8.380 nan 0.000 0.453 115 P HA 0.033 nan 4.420 nan 0.000 0.236 115 P C -0.027 177.204 177.300 -0.114 0.000 1.177 115 P CA 0.490 63.554 63.100 -0.060 0.000 0.773 115 P CB 0.032 31.703 31.700 -0.048 0.000 0.878 119 A N 0.605 123.431 122.820 0.009 0.000 1.930 119 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 119 A C 2.117 179.701 177.584 0.000 0.000 1.175 119 A CA 2.071 54.105 52.037 -0.005 0.000 0.627 119 A CB -0.844 18.130 19.000 -0.043 0.000 0.815 119 A HN 0.345 nan 8.150 nan 0.000 0.443 120 T N 0.506 115.062 114.554 0.004 0.000 2.622 120 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 120 T C 1.831 176.547 174.700 0.026 0.000 1.047 120 T CA 1.422 63.542 62.100 0.034 0.000 1.159 120 T CB -0.459 68.478 68.868 0.114 0.000 0.863 120 T HN 0.348 nan 8.240 nan 0.000 0.422 121 L N 0.739 122.003 121.223 0.069 0.000 1.963 121 L HA -0.237 4.103 4.340 -0.000 0.000 0.220 121 L C 2.875 179.768 176.870 0.039 0.000 1.076 121 L CA 2.210 57.100 54.840 0.082 0.000 0.772 121 L CB -0.595 41.586 42.059 0.204 0.000 0.892 121 L HN 0.454 nan 8.230 nan 0.000 0.435 122 E N 0.076 120.295 120.200 0.032 0.000 2.136 122 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 122 E C 1.062 177.664 176.600 0.003 0.000 1.019 122 E CA 0.970 57.364 56.400 -0.010 0.000 0.819 122 E CB -0.025 29.661 29.700 -0.024 0.000 0.739 122 E HN 0.533 nan 8.360 nan 0.000 0.458 126 G N 3.147 111.960 108.800 0.022 0.000 2.757 126 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 126 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 126 G C 0.394 175.254 174.900 -0.067 0.000 1.452 126 G CA 0.422 45.516 45.100 -0.010 0.000 0.922 126 G HN 0.969 nan 8.290 nan 0.000 0.588 127 E N 0.211 120.355 120.200 -0.094 0.000 2.274 127 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 127 E C 1.338 177.746 176.600 -0.320 0.000 0.996 127 E CA 1.473 57.740 56.400 -0.222 0.000 0.840 127 E CB 0.043 29.663 29.700 -0.134 0.000 0.772 127 E HN 0.470 nan 8.360 nan 0.000 0.491 128 D N 1.369 121.692 120.400 -0.128 0.000 2.077 128 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 128 D C 1.946 178.206 176.300 -0.066 0.000 0.986 128 D CA 0.709 54.673 54.000 -0.061 0.000 0.829 128 D CB -0.449 40.346 40.800 -0.007 0.000 0.983 128 D HN 0.131 nan 8.370 nan 0.000 0.453 129 L N 1.535 122.726 121.223 -0.052 0.000 2.129 129 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 129 L C 2.089 178.924 176.870 -0.058 0.000 1.087 129 L CA 1.190 56.010 54.840 -0.034 0.000 0.757 129 L CB -0.678 41.375 42.059 -0.011 0.000 0.896 129 L HN 0.140 nan 8.230 nan 0.000 0.434 130 L N -0.064 121.091 121.223 -0.114 0.000 1.961 130 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 130 L C 2.355 179.175 176.870 -0.083 0.000 1.072 130 L CA 2.100 56.861 54.840 -0.132 0.000 0.749 130 L CB -1.344 40.599 42.059 -0.193 0.000 0.889 130 L HN 0.410 nan 8.230 nan 0.000 0.432 131 H N -0.146 118.913 119.070 -0.018 0.000 2.489 131 H HA -0.068 4.488 4.556 -0.000 0.000 0.295 131 H C 2.086 177.392 175.328 -0.037 0.000 1.082 131 H CA 0.894 56.927 56.048 -0.026 0.000 1.295 131 H CB 0.046 29.801 29.762 -0.012 0.000 1.380 131 H HN 0.589 nan 8.280 nan 0.000 0.548 132 A N 0.539 123.395 122.820 0.060 0.000 2.081 132 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 132 A C 2.339 179.907 177.584 -0.026 0.000 1.158 132 A CA 0.705 52.752 52.037 0.017 0.000 0.724 132 A CB -0.186 18.823 19.000 0.014 0.000 0.826 132 A HN 0.418 nan 8.150 nan 0.000 0.463 133 A N -0.529 122.258 122.820 -0.055 0.000 1.903 133 A HA 0.387 4.707 4.320 -0.000 0.000 0.213 133 A C 1.017 178.483 177.584 -0.197 0.000 1.185 133 A CA 0.705 52.668 52.037 -0.122 0.000 0.628 133 A CB -0.146 18.773 19.000 -0.135 0.000 0.830 133 A HN 0.376 nan 8.150 nan 0.000 0.446 134 L N -0.104 121.022 121.223 -0.160 0.000 2.679 134 L HA 0.269 4.609 4.340 -0.000 0.000 0.238 134 L C -2.113 174.726 176.870 -0.052 0.000 1.330 134 L CA -1.309 53.422 54.840 -0.181 0.000 0.935 134 L CB 1.432 43.335 42.059 -0.259 0.000 1.243 134 L HN 0.100 nan 8.230 nan 0.000 0.484 135 P HA -0.160 nan 4.420 nan 0.000 0.217 135 P C 0.958 178.249 177.300 -0.015 0.000 1.148 135 P CA 1.111 64.204 63.100 -0.011 0.000 0.828 135 P CB 0.232 31.918 31.700 -0.023 0.000 0.783 136 S N -1.625 114.062 115.700 -0.022 0.000 2.525 136 S HA 0.581 5.051 4.470 -0.000 0.000 0.242 136 S C 0.516 175.123 174.600 0.012 0.000 1.164 136 S CA -0.209 57.987 58.200 -0.008 0.000 1.154 136 S CB -0.725 62.470 63.200 -0.009 0.000 0.875 136 S HN 0.359 nan 8.310 nan 0.000 0.482 137 G N 1.241 110.060 108.800 0.031 0.000 2.730 137 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 137 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 137 G C -0.831 174.123 174.900 0.090 0.000 1.343 137 G CA -0.857 44.291 45.100 0.079 0.000 0.826 137 G HN 0.642 nan 8.290 nan 0.000 0.582 138 F N 4.119 124.075 119.950 0.010 0.000 2.462 138 F HA 0.514 5.041 4.527 -0.000 0.000 0.360 138 F C -0.821 175.022 175.800 0.072 0.000 1.134 138 F CA -2.098 55.940 58.000 0.064 0.000 1.148 138 F CB 0.559 39.624 39.000 0.109 0.000 1.147 138 F HN 0.461 nan 8.300 nan 0.000 0.550 139 P HA 0.192 nan 4.420 nan 0.000 0.277 139 P C -0.769 176.712 177.300 0.303 0.000 1.271 139 P CA -0.386 62.869 63.100 0.258 0.000 0.795 139 P CB 0.486 32.278 31.700 0.154 0.000 1.101 140 T N -3.649 110.992 114.554 0.145 0.000 2.913 140 T HA 0.182 4.532 4.350 -0.000 0.000 0.297 140 T C 0.607 175.372 174.700 0.108 0.000 1.029 140 T CA -0.136 61.994 62.100 0.050 0.000 1.104 140 T CB -0.060 68.803 68.868 -0.007 0.000 0.964 140 T HN 0.572 nan 8.240 nan 0.000 0.532 141 S N 1.244 116.990 115.700 0.078 0.000 3.486 141 S HA -0.127 4.343 4.470 -0.000 0.000 0.371 141 S C 0.640 175.362 174.600 0.203 0.000 1.001 141 S CA 0.410 58.694 58.200 0.141 0.000 1.164 141 S CB -1.687 61.606 63.200 0.154 0.000 0.911 141 S HN 1.502 nan 8.310 nan 0.000 0.472 142 G N 0.830 109.813 108.800 0.306 0.000 2.370 142 G HA2 0.534 4.494 3.960 -0.000 0.000 0.272 142 G HA3 0.534 4.494 3.960 -0.000 0.000 0.272 142 G C -0.654 174.235 174.900 -0.018 0.000 1.208 142 G CA -0.538 44.702 45.100 0.234 0.000 0.856 142 G HN 0.726 nan 8.290 nan 0.000 0.500 143 L N 3.236 124.239 121.223 -0.367 0.000 2.295 143 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 143 L C 0.516 176.871 176.870 -0.859 0.000 1.018 143 L CA -0.509 54.134 54.840 -0.329 0.000 0.841 143 L CB 0.999 43.113 42.059 0.092 0.000 1.218 143 L HN 0.613 nan 8.230 nan 0.000 0.424 144 A N 4.814 127.205 122.820 -0.714 0.000 2.331 144 A HA 0.683 5.003 4.320 -0.000 0.000 0.283 144 A C -0.747 176.701 177.584 -0.227 0.000 1.142 144 A CA -0.424 51.313 52.037 -0.499 0.000 0.812 144 A CB 0.749 19.664 19.000 -0.142 0.000 1.074 144 A HN 0.505 nan 8.150 nan 0.000 0.497 145 V N 4.051 123.836 119.914 -0.215 0.000 2.376 145 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 145 V C -0.579 175.370 176.094 -0.240 0.000 1.015 145 V CA -0.124 61.995 62.300 -0.302 0.000 0.834 145 V CB 0.837 32.418 31.823 -0.402 0.000 1.001 145 V HN 0.732 nan 8.190 nan 0.000 0.428 146 L N 4.227 125.271 121.223 -0.298 0.000 2.341 146 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 146 L C -0.634 176.249 176.870 0.022 0.000 1.005 146 L CA -0.518 54.252 54.840 -0.118 0.000 0.818 146 L CB 1.853 43.785 42.059 -0.211 0.000 1.259 146 L HN 0.436 nan 8.230 nan 0.000 0.418 147 D N 1.901 122.393 120.400 0.154 0.000 2.177 147 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 147 D C 0.007 176.468 176.300 0.267 0.000 1.063 147 D CA -0.433 53.669 54.000 0.170 0.000 0.867 147 D CB 1.304 42.140 40.800 0.060 0.000 1.168 147 D HN 0.424 nan 8.370 nan 0.000 0.445 159 W N 1.938 123.232 121.300 -0.010 0.000 2.481 159 W HA 0.549 5.209 4.660 0.000 0.000 0.369 159 W C 0.453 176.962 176.519 -0.017 0.000 1.235 159 W CA -0.798 56.535 57.345 -0.019 0.000 1.344 159 W CB 0.764 30.208 29.460 -0.027 0.000 1.360 159 W HN 0.246 nan 8.180 nan 0.000 0.658 160 R N 2.163 122.819 120.500 0.259 0.000 2.393 160 R HA 0.359 4.699 4.340 -0.000 0.000 0.315 160 R C -1.154 175.219 176.300 0.123 0.000 0.952 160 R CA -0.698 55.486 56.100 0.139 0.000 0.842 160 R CB 0.826 31.176 30.300 0.083 0.000 1.163 160 R HN 0.606 nan 8.270 nan 0.000 0.450 161 L N 6.936 128.212 121.223 0.089 0.000 2.433 161 L HA 0.128 4.468 4.340 -0.000 0.000 0.284 161 L C 0.114 177.018 176.870 0.057 0.000 1.120 161 L CA 0.311 55.189 54.840 0.064 0.000 0.879 161 L CB 0.643 42.744 42.059 0.070 0.000 1.232 161 L HN 0.903 nan 8.230 nan 0.000 0.454 162 I N 3.514 124.105 120.570 0.035 0.000 2.585 162 I HA 0.104 4.273 4.170 -0.000 0.000 0.254 162 I C 0.760 176.920 176.117 0.072 0.000 1.129 162 I CA 0.764 62.090 61.300 0.045 0.000 1.455 162 I CB 0.076 38.090 38.000 0.023 0.000 1.111 162 I HN 0.599 nan 8.210 nan 0.000 0.433 163 D N -2.040 118.394 120.400 0.057 0.000 2.652 163 D HA 0.421 5.061 4.640 -0.000 0.000 0.285 163 D C -1.676 174.712 176.300 0.146 0.000 1.173 163 D CA -0.498 53.573 54.000 0.118 0.000 0.981 163 D CB 2.088 43.001 40.800 0.188 0.000 1.440 163 D HN -0.260 nan 8.370 nan 0.000 0.485 164 F N 0.907 120.880 119.950 0.039 0.000 2.749 164 F HA 0.400 4.927 4.527 -0.000 0.000 0.339 164 F C -1.547 174.275 175.800 0.037 0.000 1.211 164 F CA -0.554 57.442 58.000 -0.006 0.000 1.099 164 F CB 0.910 39.859 39.000 -0.084 0.000 1.359 164 F HN 0.157 nan 8.300 nan 0.000 0.549 165 L N 5.684 126.899 121.223 -0.014 0.000 2.305 165 L HA 0.930 5.270 4.340 -0.000 0.000 0.284 165 L C -0.341 176.619 176.870 0.151 0.000 1.013 165 L CA -0.816 54.097 54.840 0.122 0.000 0.819 165 L CB 1.462 43.596 42.059 0.124 0.000 1.227 165 L HN 0.674 nan 8.230 nan 0.000 0.417 166 A N 3.923 126.882 122.820 0.233 0.000 2.435 166 A HA 0.949 5.269 4.320 -0.000 0.000 0.304 166 A C -2.506 175.158 177.584 0.133 0.000 1.064 166 A CA -1.314 50.855 52.037 0.221 0.000 0.727 166 A CB 1.043 20.191 19.000 0.248 0.000 1.284 166 A HN 0.532 nan 8.150 nan 0.000 0.415 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.148 63.100 0.080 0.000 0.800 167 P CB 0.000 31.747 31.700 0.079 0.000 0.726