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 2gd5_1_D DATA FIRST_RESID 5 DATA SEQUENCE GAXAEKPPKE LVNEWSLKIR KEXRVVDRQI RDIQREEEKV KRSVKDAAKK DATA SEQUENCE GQKDVCIVLA KEXIRSRKAV SKLYASKAHX NSVLXGXKNQ LAVLRVAGSL DATA SEQUENCE QKSTEVXKAX QSLVKIPEIQ ATXRELSKEX XKAGIIEXXX XXXXXXXXXX DATA SEQUENCE XXXEEEAEXE IDRILFEITA GALGKAP 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 5 G C 0.000 174.909 174.900 0.014 0.000 0.946 5 G CA 0.000 45.110 45.100 0.017 0.000 0.502 9 E N 1.621 121.821 120.200 -0.000 0.000 2.338 9 E HA 0.460 4.814 4.350 0.007 0.000 0.272 9 E C -0.318 176.275 176.600 -0.013 0.000 1.029 9 E CA -0.314 56.086 56.400 -0.000 0.000 0.872 9 E CB 0.438 30.143 29.700 0.009 0.000 1.015 9 E HN 0.269 nan 8.360 nan 0.000 0.417 10 K N 4.012 124.398 120.400 -0.024 0.000 2.485 10 K HA 0.094 4.418 4.320 0.007 0.000 0.277 10 K C -1.927 174.638 176.600 -0.059 0.000 0.990 10 K CA -1.065 55.191 56.287 -0.052 0.000 0.994 10 K CB -0.226 32.225 32.500 -0.081 0.000 0.906 10 K HN 0.559 nan 8.250 nan 0.000 0.488 11 P HA 0.168 nan 4.420 nan 0.000 0.279 11 P C -2.316 174.925 177.300 -0.097 0.000 1.252 11 P CA -1.797 61.268 63.100 -0.059 0.000 0.811 11 P CB 0.419 32.090 31.700 -0.047 0.000 1.035 12 P HA -0.180 nan 4.420 nan 0.000 0.215 12 P C 1.670 178.882 177.300 -0.146 0.000 1.157 12 P CA 1.950 64.990 63.100 -0.099 0.000 0.874 12 P CB -0.039 31.643 31.700 -0.030 0.000 0.790 13 K N -0.349 119.992 120.400 -0.098 0.000 2.074 13 K HA -0.263 4.061 4.320 0.007 0.000 0.209 13 K C 2.136 178.645 176.600 -0.152 0.000 1.048 13 K CA 1.752 57.980 56.287 -0.099 0.000 0.926 13 K CB -0.237 32.226 32.500 -0.062 0.000 0.713 13 K HN -0.055 nan 8.250 nan 0.000 0.444 14 E N 0.722 120.823 120.200 -0.165 0.000 2.072 14 E HA -0.116 4.238 4.350 0.007 0.000 0.190 14 E C 1.883 178.290 176.600 -0.322 0.000 0.982 14 E CA 1.130 57.418 56.400 -0.187 0.000 0.803 14 E CB -0.195 29.421 29.700 -0.141 0.000 0.755 14 E HN 0.306 nan 8.360 nan 0.000 0.453 15 L N -0.329 120.617 121.223 -0.461 0.000 1.971 15 L HA -0.226 4.119 4.340 0.007 0.000 0.215 15 L C 2.499 178.680 176.870 -1.148 0.000 1.072 15 L CA 1.457 55.739 54.840 -0.931 0.000 0.758 15 L CB -0.919 40.453 42.059 -1.145 0.000 0.889 15 L HN 0.065 nan 8.230 nan 0.000 0.433 16 V N 0.262 119.698 119.914 -0.798 0.000 2.317 16 V HA -0.336 3.789 4.120 0.007 0.000 0.251 16 V C 2.334 178.315 176.094 -0.189 0.000 1.065 16 V CA 2.093 64.174 62.300 -0.365 0.000 1.049 16 V CB -0.785 30.976 31.823 -0.103 0.000 0.651 16 V HN 0.495 nan 8.190 nan 0.000 0.450 17 N N -0.078 118.503 118.700 -0.198 0.000 2.120 17 N HA -0.194 4.551 4.740 0.007 0.000 0.188 17 N C 1.942 177.398 175.510 -0.090 0.000 1.024 17 N CA 1.749 54.737 53.050 -0.103 0.000 0.852 17 N CB -0.303 38.130 38.487 -0.090 0.000 1.003 17 N HN 0.765 nan 8.380 nan 0.000 0.424 18 E N 0.025 120.112 120.200 -0.189 0.000 2.077 18 E HA -0.173 4.181 4.350 0.007 0.000 0.193 18 E C 1.440 178.062 176.600 0.037 0.000 0.989 18 E CA 1.059 57.389 56.400 -0.117 0.000 0.800 18 E CB -0.131 29.447 29.700 -0.203 0.000 0.746 18 E HN 0.328 nan 8.360 nan 0.000 0.452 19 W N 0.953 122.258 121.300 0.007 0.000 2.363 19 W HA -0.027 4.637 4.660 0.007 0.000 0.296 19 W C 2.536 179.060 176.519 0.009 0.000 1.212 19 W CA 0.891 58.241 57.345 0.008 0.000 1.260 19 W CB -1.182 28.284 29.460 0.009 0.000 1.131 19 W HN 0.134 nan 8.180 nan 0.000 0.530 20 S N 0.973 116.806 115.700 0.222 0.000 2.356 20 S HA -0.150 4.325 4.470 0.007 0.000 0.223 20 S C 2.039 176.697 174.600 0.098 0.000 1.032 20 S CA 1.255 59.537 58.200 0.137 0.000 1.005 20 S CB -0.737 62.514 63.200 0.084 0.000 0.867 20 S HN 0.154 nan 8.310 nan 0.000 0.449 21 L N 1.117 122.386 121.223 0.076 0.000 1.994 21 L HA -0.176 4.169 4.340 0.007 0.000 0.208 21 L C 2.495 179.405 176.870 0.066 0.000 1.071 21 L CA 1.422 56.294 54.840 0.055 0.000 0.745 21 L CB -0.495 41.585 42.059 0.035 0.000 0.892 21 L HN 0.284 nan 8.230 nan 0.000 0.431 22 K N -0.073 120.383 120.400 0.092 0.000 2.009 22 K HA -0.187 4.138 4.320 0.007 0.000 0.210 22 K C 2.024 178.667 176.600 0.071 0.000 1.049 22 K CA 1.248 57.586 56.287 0.085 0.000 0.929 22 K CB -0.189 32.379 32.500 0.113 0.000 0.714 22 K HN 0.161 nan 8.250 nan 0.000 0.440 23 I N 1.148 121.770 120.570 0.087 0.000 2.335 23 I HA -0.256 3.918 4.170 0.007 0.000 0.251 23 I C 2.408 178.556 176.117 0.053 0.000 1.129 23 I CA 1.374 62.713 61.300 0.065 0.000 1.402 23 I CB -0.612 37.433 38.000 0.075 0.000 1.069 23 I HN 0.165 nan 8.210 nan 0.000 0.424 24 R N 1.264 121.796 120.500 0.054 0.000 2.073 24 R HA -0.138 4.206 4.340 0.007 0.000 0.229 24 R C 2.275 178.595 176.300 0.033 0.000 1.120 24 R CA 1.341 57.466 56.100 0.041 0.000 0.967 24 R CB -0.291 30.033 30.300 0.040 0.000 0.862 24 R HN 0.203 nan 8.270 nan 0.000 0.436 25 K N 0.330 120.750 120.400 0.034 0.000 2.001 25 K HA -0.137 4.187 4.320 0.007 0.000 0.214 25 K C 0.262 176.875 176.600 0.021 0.000 1.050 25 K CA 1.300 57.603 56.287 0.026 0.000 0.934 25 K CB -0.133 32.383 32.500 0.028 0.000 0.718 25 K HN 0.122 nan 8.250 nan 0.000 0.443 29 V N 1.621 121.532 119.914 -0.004 0.000 2.282 29 V HA -0.271 3.854 4.120 0.007 0.000 0.249 29 V C 2.244 178.323 176.094 -0.026 0.000 1.057 29 V CA 2.387 64.679 62.300 -0.012 0.000 1.032 29 V CB -0.496 31.322 31.823 -0.008 0.000 0.645 29 V HN 0.121 nan 8.190 nan 0.000 0.447 30 V N 0.023 119.919 119.914 -0.029 0.000 2.287 30 V HA -0.294 3.831 4.120 0.007 0.000 0.248 30 V C 2.346 178.389 176.094 -0.085 0.000 1.053 30 V CA 2.309 64.575 62.300 -0.056 0.000 1.027 30 V CB -0.726 31.067 31.823 -0.049 0.000 0.646 30 V HN 0.611 nan 8.190 nan 0.000 0.447 31 D N -0.465 119.898 120.400 -0.061 0.000 2.116 31 D HA -0.235 4.409 4.640 0.007 0.000 0.193 31 D C 2.322 178.586 176.300 -0.060 0.000 0.998 31 D CA 1.581 55.544 54.000 -0.062 0.000 0.836 31 D CB -0.231 40.558 40.800 -0.019 0.000 0.951 31 D HN 0.299 nan 8.370 nan 0.000 0.449 32 R N 0.865 121.341 120.500 -0.040 0.000 2.094 32 R HA -0.192 4.153 4.340 0.007 0.000 0.239 32 R C 2.214 178.487 176.300 -0.045 0.000 1.137 32 R CA 1.621 57.701 56.100 -0.033 0.000 0.943 32 R CB -0.179 30.108 30.300 -0.022 0.000 0.850 32 R HN 0.328 nan 8.270 nan 0.000 0.433 33 Q N -0.180 119.587 119.800 -0.055 0.000 2.167 33 Q HA -0.102 4.243 4.340 0.007 0.000 0.202 33 Q C 2.220 178.169 176.000 -0.084 0.000 0.970 33 Q CA 1.350 57.117 55.803 -0.059 0.000 0.855 33 Q CB -0.035 28.669 28.738 -0.056 0.000 0.911 33 Q HN 0.464 nan 8.270 nan 0.000 0.438 34 I N 0.261 120.753 120.570 -0.129 0.000 2.252 34 I HA -0.241 3.933 4.170 0.007 0.000 0.245 34 I C 2.584 178.646 176.117 -0.092 0.000 1.102 34 I CA 0.932 62.130 61.300 -0.171 0.000 1.385 34 I CB -0.247 37.540 38.000 -0.356 0.000 1.064 34 I HN 0.139 nan 8.210 nan 0.000 0.414 35 R N 0.916 121.377 120.500 -0.065 0.000 2.081 35 R HA -0.185 4.159 4.340 0.007 0.000 0.235 35 R C 1.875 178.160 176.300 -0.024 0.000 1.131 35 R CA 1.855 57.937 56.100 -0.031 0.000 0.960 35 R CB -0.107 30.181 30.300 -0.021 0.000 0.856 35 R HN 0.327 nan 8.270 nan 0.000 0.436 36 D N 0.305 120.688 120.400 -0.029 0.000 2.097 36 D HA -0.148 4.497 4.640 0.007 0.000 0.197 36 D C 1.914 178.203 176.300 -0.018 0.000 0.984 36 D CA 1.169 55.157 54.000 -0.020 0.000 0.826 36 D CB -0.188 40.600 40.800 -0.021 0.000 0.973 36 D HN 0.288 nan 8.370 nan 0.000 0.460 37 I N 1.133 121.688 120.570 -0.025 0.000 2.226 37 I HA -0.268 3.907 4.170 0.007 0.000 0.245 37 I C 2.445 178.556 176.117 -0.009 0.000 1.100 37 I CA 0.948 62.237 61.300 -0.018 0.000 1.374 37 I CB -0.227 37.758 38.000 -0.025 0.000 1.057 37 I HN -0.015 nan 8.210 nan 0.000 0.413 38 Q N 0.480 120.275 119.800 -0.009 0.000 2.096 38 Q HA -0.244 4.100 4.340 0.007 0.000 0.204 38 Q C 2.284 178.287 176.000 0.005 0.000 0.982 38 Q CA 1.515 57.322 55.803 0.005 0.000 0.850 38 Q CB -0.531 28.214 28.738 0.012 0.000 0.901 38 Q HN 0.495 nan 8.270 nan 0.000 0.422 39 R N 0.455 120.955 120.500 0.000 0.000 2.193 39 R HA -0.154 4.190 4.340 0.007 0.000 0.229 39 R C 1.941 178.241 176.300 0.001 0.000 1.110 39 R CA 1.128 57.228 56.100 0.001 0.000 0.988 39 R CB 0.152 30.451 30.300 -0.001 0.000 0.871 39 R HN 0.117 nan 8.270 nan 0.000 0.458 40 E N 0.636 120.836 120.200 -0.000 0.000 2.122 40 E HA -0.118 4.236 4.350 0.007 0.000 0.190 40 E C 1.295 177.897 176.600 0.003 0.000 0.977 40 E CA 1.270 57.670 56.400 -0.000 0.000 0.820 40 E CB 0.181 29.880 29.700 -0.002 0.000 0.770 40 E HN 0.335 nan 8.360 nan 0.000 0.462 41 E N 0.500 120.703 120.200 0.005 0.000 2.110 41 E HA -0.199 4.155 4.350 0.007 0.000 0.193 41 E C 1.948 178.552 176.600 0.007 0.000 0.988 41 E CA 1.067 57.471 56.400 0.007 0.000 0.804 41 E CB -0.131 29.576 29.700 0.011 0.000 0.745 41 E HN 0.408 nan 8.360 nan 0.000 0.458 42 E N 1.198 121.402 120.200 0.007 0.000 2.065 42 E HA -0.248 4.107 4.350 0.007 0.000 0.201 42 E C 2.012 178.615 176.600 0.005 0.000 1.016 42 E CA 1.551 57.955 56.400 0.007 0.000 0.818 42 E CB -0.040 29.664 29.700 0.007 0.000 0.749 42 E HN 0.197 nan 8.360 nan 0.000 0.453 43 K N 0.232 120.634 120.400 0.004 0.000 2.007 43 K HA -0.049 4.275 4.320 0.007 0.000 0.206 43 K C 2.213 178.815 176.600 0.003 0.000 1.047 43 K CA 0.959 57.248 56.287 0.003 0.000 0.937 43 K CB -0.162 32.339 32.500 0.002 0.000 0.718 43 K HN -0.051 nan 8.250 nan 0.000 0.438 44 V N 2.605 122.521 119.914 0.003 0.000 2.546 44 V HA -0.266 3.858 4.120 0.007 0.000 0.254 44 V C 2.381 178.478 176.094 0.004 0.000 1.076 44 V CA 1.619 63.921 62.300 0.004 0.000 1.087 44 V CB -0.444 31.381 31.823 0.004 0.000 0.674 44 V HN 0.339 nan 8.190 nan 0.000 0.470 45 K N 0.283 120.686 120.400 0.005 0.000 2.062 45 K HA -0.132 4.192 4.320 0.007 0.000 0.205 45 K C 2.369 178.971 176.600 0.005 0.000 1.051 45 K CA 1.112 57.403 56.287 0.005 0.000 0.941 45 K CB -0.052 32.452 32.500 0.007 0.000 0.719 45 K HN 0.417 nan 8.250 nan 0.000 0.440 46 R N 0.338 120.841 120.500 0.004 0.000 2.091 46 R HA -0.075 4.269 4.340 0.007 0.000 0.238 46 R C 2.496 178.798 176.300 0.003 0.000 1.136 46 R CA 1.754 57.856 56.100 0.004 0.000 0.959 46 R CB -0.353 29.949 30.300 0.003 0.000 0.856 46 R HN 0.124 nan 8.270 nan 0.000 0.437 47 S N 0.761 116.462 115.700 0.003 0.000 2.359 47 S HA -0.124 4.351 4.470 0.007 0.000 0.224 47 S C 2.213 176.814 174.600 0.003 0.000 1.035 47 S CA 1.498 59.699 58.200 0.003 0.000 1.018 47 S CB -0.339 62.862 63.200 0.002 0.000 0.876 47 S HN 0.080 nan 8.310 nan 0.000 0.448 48 V N 2.551 122.467 119.914 0.003 0.000 2.392 48 V HA -0.256 3.868 4.120 0.007 0.000 0.249 48 V C 2.315 178.411 176.094 0.003 0.000 1.059 48 V CA 1.655 63.956 62.300 0.003 0.000 1.051 48 V CB -0.722 31.103 31.823 0.004 0.000 0.658 48 V HN 0.463 nan 8.190 nan 0.000 0.455 49 K N -0.023 120.379 120.400 0.003 0.000 1.969 49 K HA -0.214 4.111 4.320 0.007 0.000 0.216 49 K C 1.968 178.570 176.600 0.002 0.000 1.048 49 K CA 1.942 58.231 56.287 0.003 0.000 0.948 49 K CB -0.656 31.846 32.500 0.003 0.000 0.726 49 K HN 0.498 nan 8.250 nan 0.000 0.442 50 D N 0.790 121.191 120.400 0.002 0.000 2.160 50 D HA -0.229 4.415 4.640 0.007 0.000 0.189 50 D C 1.950 178.251 176.300 0.002 0.000 1.003 50 D CA 1.791 55.792 54.000 0.002 0.000 0.846 50 D CB -0.170 40.631 40.800 0.002 0.000 0.949 50 D HN 0.290 nan 8.370 nan 0.000 0.446 51 A N 1.085 123.906 122.820 0.002 0.000 1.986 51 A HA -0.133 4.191 4.320 0.007 0.000 0.220 51 A C 2.274 179.859 177.584 0.002 0.000 1.171 51 A CA 2.440 54.478 52.037 0.002 0.000 0.640 51 A CB -0.475 18.526 19.000 0.002 0.000 0.811 51 A HN 0.318 nan 8.150 nan 0.000 0.451 52 A N -0.991 121.831 122.820 0.002 0.000 1.984 52 A HA 0.057 4.382 4.320 0.007 0.000 0.214 52 A C 1.982 179.567 177.584 0.002 0.000 1.173 52 A CA 1.087 53.125 52.037 0.002 0.000 0.673 52 A CB -0.229 18.772 19.000 0.002 0.000 0.830 52 A HN 0.442 nan 8.150 nan 0.000 0.453 53 K N -0.032 120.369 120.400 0.002 0.000 2.360 53 K HA -0.066 4.258 4.320 0.007 0.000 0.201 53 K C 0.685 177.286 176.600 0.001 0.000 1.046 53 K CA 1.070 57.358 56.287 0.002 0.000 0.945 53 K CB -0.045 32.456 32.500 0.002 0.000 0.750 53 K HN 0.395 nan 8.250 nan 0.000 0.464 54 K N -0.870 119.531 120.400 0.001 0.000 2.414 54 K HA 0.112 4.436 4.320 0.007 0.000 0.204 54 K C 0.700 177.301 176.600 0.001 0.000 1.026 54 K CA 0.340 56.627 56.287 0.001 0.000 1.108 54 K CB 1.279 33.780 32.500 0.001 0.000 0.855 54 K HN 0.198 nan 8.250 nan 0.000 0.517 55 G N 2.013 110.814 108.800 0.001 0.000 2.189 55 G HA2 -0.365 3.599 3.960 0.007 0.000 0.267 55 G HA3 -0.365 3.599 3.960 0.007 0.000 0.267 55 G C 0.220 175.120 174.900 0.001 0.000 0.975 55 G CA 0.207 45.307 45.100 0.001 0.000 0.644 55 G HN 0.476 nan 8.290 nan 0.000 0.537 56 Q N 0.687 120.488 119.800 0.001 0.000 2.683 56 Q HA 0.208 4.553 4.340 0.007 0.000 0.199 56 Q C 1.869 177.870 176.000 0.001 0.000 1.057 56 Q CA 0.335 56.139 55.803 0.001 0.000 0.959 56 Q CB -0.029 28.710 28.738 0.001 0.000 1.683 56 Q HN 0.532 nan 8.270 nan 0.000 0.423 57 K N 1.007 121.408 120.400 0.001 0.000 2.049 57 K HA -0.254 4.071 4.320 0.007 0.000 0.219 57 K C 1.117 177.718 176.600 0.002 0.000 1.056 57 K CA 1.984 58.272 56.287 0.001 0.000 0.946 57 K CB -0.010 32.491 32.500 0.001 0.000 0.723 57 K HN 0.509 nan 8.250 nan 0.000 0.453 58 D N 0.382 120.783 120.400 0.001 0.000 2.158 58 D HA -0.152 4.493 4.640 0.007 0.000 0.197 58 D C 2.032 178.333 176.300 0.001 0.000 0.995 58 D CA 1.180 55.180 54.000 0.001 0.000 0.846 58 D CB -0.373 40.428 40.800 0.001 0.000 0.941 58 D HN 0.038 nan 8.370 nan 0.000 0.456 59 V N 1.189 121.104 119.914 0.001 0.000 2.295 59 V HA -0.282 3.843 4.120 0.007 0.000 0.246 59 V C 2.853 178.948 176.094 0.002 0.000 1.049 59 V CA 1.408 63.709 62.300 0.002 0.000 1.024 59 V CB -0.779 31.045 31.823 0.001 0.000 0.648 59 V HN 0.286 nan 8.190 nan 0.000 0.447 60 C N 0.146 119.447 119.300 0.002 0.000 2.393 60 C HA -0.189 4.275 4.460 0.007 0.000 0.276 60 C C 2.610 177.602 174.990 0.003 0.000 1.215 60 C CA 1.165 60.184 59.018 0.002 0.000 1.743 60 C CB -1.072 26.669 27.740 0.002 0.000 2.044 60 C HN 0.520 nan 8.230 nan 0.000 0.464 61 I N 0.408 120.980 120.570 0.002 0.000 2.194 61 I HA -0.223 3.951 4.170 0.007 0.000 0.246 61 I C 2.483 178.601 176.117 0.002 0.000 1.093 61 I CA 1.580 62.882 61.300 0.002 0.000 1.355 61 I CB -0.725 37.276 38.000 0.002 0.000 1.046 61 I HN 0.212 nan 8.210 nan 0.000 0.413 62 V N 1.003 120.918 119.914 0.002 0.000 2.283 62 V HA -0.231 3.894 4.120 0.007 0.000 0.243 62 V C 2.419 178.515 176.094 0.002 0.000 1.039 62 V CA 1.516 63.817 62.300 0.002 0.000 1.016 62 V CB -0.342 31.482 31.823 0.002 0.000 0.650 62 V HN 0.337 nan 8.190 nan 0.000 0.449 63 L N 0.032 121.256 121.223 0.002 0.000 2.081 63 L HA -0.251 4.094 4.340 0.007 0.000 0.212 63 L C 2.728 179.600 176.870 0.004 0.000 1.080 63 L CA 1.708 56.550 54.840 0.003 0.000 0.754 63 L CB -0.914 41.147 42.059 0.003 0.000 0.893 63 L HN 0.409 nan 8.230 nan 0.000 0.433 64 A N 0.628 123.450 122.820 0.004 0.000 1.851 64 A HA -0.251 4.073 4.320 0.007 0.000 0.216 64 A C 2.266 179.853 177.584 0.005 0.000 1.195 64 A CA 2.010 54.050 52.037 0.005 0.000 0.622 64 A CB -0.474 18.528 19.000 0.004 0.000 0.831 64 A HN 0.386 nan 8.150 nan 0.000 0.444 65 K N -0.153 120.249 120.400 0.004 0.000 2.211 65 K HA -0.131 4.193 4.320 0.007 0.000 0.204 65 K C 1.093 177.696 176.600 0.004 0.000 1.047 65 K CA 1.027 57.317 56.287 0.004 0.000 0.935 65 K CB -0.145 32.357 32.500 0.003 0.000 0.728 65 K HN 0.542 nan 8.250 nan 0.000 0.452 69 R N 2.053 122.558 120.500 0.009 0.000 2.117 69 R HA -0.091 4.253 4.340 0.007 0.000 0.243 69 R C 1.990 178.295 176.300 0.009 0.000 1.143 69 R CA 2.552 58.657 56.100 0.008 0.000 0.968 69 R CB -0.134 30.169 30.300 0.005 0.000 0.863 69 R HN 0.611 nan 8.270 nan 0.000 0.444 70 S N 0.138 115.843 115.700 0.009 0.000 2.344 70 S HA -0.121 4.354 4.470 0.007 0.000 0.217 70 S C 1.784 176.394 174.600 0.017 0.000 1.033 70 S CA 1.260 59.465 58.200 0.010 0.000 1.017 70 S CB -0.242 62.964 63.200 0.010 0.000 0.941 70 S HN 0.406 nan 8.310 nan 0.000 0.430 71 R N 1.219 121.734 120.500 0.024 0.000 2.115 71 R HA -0.155 4.189 4.340 0.007 0.000 0.239 71 R C 2.449 178.773 176.300 0.040 0.000 1.133 71 R CA 1.695 57.818 56.100 0.038 0.000 0.935 71 R CB -0.387 29.934 30.300 0.035 0.000 0.853 71 R HN 0.338 nan 8.270 nan 0.000 0.433 72 K N 0.073 120.490 120.400 0.029 0.000 2.059 72 K HA -0.235 4.090 4.320 0.007 0.000 0.212 72 K C 2.205 178.820 176.600 0.026 0.000 1.050 72 K CA 1.791 58.095 56.287 0.027 0.000 0.927 72 K CB -0.298 32.214 32.500 0.019 0.000 0.714 72 K HN 0.239 nan 8.250 nan 0.000 0.447 73 A N 0.708 123.538 122.820 0.016 0.000 1.865 73 A HA -0.169 4.156 4.320 0.007 0.000 0.217 73 A C 2.365 179.951 177.584 0.003 0.000 1.191 73 A CA 1.819 53.859 52.037 0.005 0.000 0.623 73 A CB -0.814 18.183 19.000 -0.004 0.000 0.826 73 A HN 0.129 nan 8.150 nan 0.000 0.444 74 V N 0.087 120.006 119.914 0.009 0.000 2.407 74 V HA -0.218 3.906 4.120 0.007 0.000 0.248 74 V C 2.949 179.080 176.094 0.062 0.000 1.055 74 V CA 2.367 64.662 62.300 -0.007 0.000 1.049 74 V CB -0.598 31.241 31.823 0.026 0.000 0.662 74 V HN 0.798 nan 8.190 nan 0.000 0.455 75 S N 0.186 115.951 115.700 0.108 0.000 2.343 75 S HA -0.329 4.145 4.470 0.007 0.000 0.219 75 S C 2.156 176.829 174.600 0.122 0.000 1.033 75 S CA 2.242 60.531 58.200 0.149 0.000 1.014 75 S CB -0.470 62.789 63.200 0.097 0.000 0.915 75 S HN 0.574 nan 8.310 nan 0.000 0.435 76 K N 0.337 120.780 120.400 0.071 0.000 2.173 76 K HA -0.124 4.201 4.320 0.007 0.000 0.207 76 K C 2.126 178.758 176.600 0.052 0.000 1.046 76 K CA 1.694 58.015 56.287 0.056 0.000 0.929 76 K CB -0.354 32.162 32.500 0.027 0.000 0.720 76 K HN 0.511 nan 8.250 nan 0.000 0.453 77 L N -0.694 120.540 121.223 0.019 0.000 2.023 77 L HA -0.160 4.184 4.340 0.007 0.000 0.205 77 L C 2.142 179.018 176.870 0.009 0.000 1.073 77 L CA 1.362 56.182 54.840 -0.033 0.000 0.745 77 L CB -0.537 41.441 42.059 -0.134 0.000 0.900 77 L HN 0.226 nan 8.230 nan 0.000 0.435 78 Y N -0.183 120.134 120.300 0.028 0.000 2.384 78 Y HA -0.275 4.279 4.550 0.007 0.000 0.289 78 Y C 2.546 178.470 175.900 0.040 0.000 1.152 78 Y CA 0.638 58.753 58.100 0.026 0.000 1.258 78 Y CB -0.362 38.106 38.460 0.014 0.000 0.979 78 Y HN 0.215 nan 8.280 nan 0.000 0.549 79 A N -0.608 122.337 122.820 0.209 0.000 1.855 79 A HA -0.186 4.138 4.320 0.007 0.000 0.215 79 A C 2.398 180.179 177.584 0.328 0.000 1.191 79 A CA 1.918 54.084 52.037 0.216 0.000 0.613 79 A CB -1.040 18.087 19.000 0.211 0.000 0.829 79 A HN 0.345 nan 8.150 nan 0.000 0.442 80 S N -0.442 115.400 115.700 0.237 0.000 2.370 80 S HA -0.206 4.268 4.470 0.007 0.000 0.226 80 S C 2.013 176.714 174.600 0.169 0.000 1.033 80 S CA 1.795 60.116 58.200 0.202 0.000 1.011 80 S CB -0.292 62.953 63.200 0.075 0.000 0.852 80 S HN 0.658 nan 8.310 nan 0.000 0.457 81 K N 1.282 121.757 120.400 0.124 0.000 2.063 81 K HA -0.122 4.203 4.320 0.007 0.000 0.208 81 K C 2.162 178.812 176.600 0.084 0.000 1.048 81 K CA 1.271 57.618 56.287 0.101 0.000 0.928 81 K CB -0.341 32.233 32.500 0.122 0.000 0.713 81 K HN 0.311 nan 8.250 nan 0.000 0.442 82 A N 1.459 124.314 122.820 0.058 0.000 1.873 82 A HA -0.105 4.219 4.320 0.007 0.000 0.215 82 A C 0.855 178.367 177.584 -0.120 0.000 1.186 82 A CA 0.884 52.885 52.037 -0.061 0.000 0.616 82 A CB -0.752 18.161 19.000 -0.145 0.000 0.823 82 A HN 0.389 nan 8.150 nan 0.000 0.442 86 S N 0.911 116.614 115.700 0.005 0.000 2.383 86 S HA -0.033 4.441 4.470 0.007 0.000 0.229 86 S C 1.835 176.450 174.600 0.024 0.000 1.030 86 S CA 1.798 60.001 58.200 0.005 0.000 1.002 86 S CB -0.146 63.045 63.200 -0.014 0.000 0.829 86 S HN 0.140 nan 8.310 nan 0.000 0.467 87 V N 1.383 121.318 119.914 0.035 0.000 2.488 87 V HA 0.106 4.230 4.120 0.007 0.000 0.246 87 V C 1.624 177.747 176.094 0.049 0.000 1.046 87 V CA 0.701 63.022 62.300 0.034 0.000 1.053 87 V CB -0.683 31.154 31.823 0.023 0.000 0.679 87 V HN 0.431 nan 8.190 nan 0.000 0.458 93 N N 0.938 119.663 118.700 0.042 0.000 2.142 93 N HA -0.137 4.607 4.740 0.007 0.000 0.186 93 N C 1.544 177.081 175.510 0.044 0.000 1.023 93 N CA 1.899 54.972 53.050 0.038 0.000 0.852 93 N CB 0.164 38.672 38.487 0.036 0.000 0.998 93 N HN 0.207 nan 8.380 nan 0.000 0.424 94 Q N 0.295 120.132 119.800 0.061 0.000 2.096 94 Q HA -0.112 4.232 4.340 0.007 0.000 0.204 94 Q C 2.268 178.298 176.000 0.049 0.000 0.982 94 Q CA 0.973 56.817 55.803 0.069 0.000 0.850 94 Q CB -0.514 28.291 28.738 0.111 0.000 0.901 94 Q HN 0.502 nan 8.270 nan 0.000 0.422 95 L N 0.179 121.427 121.223 0.041 0.000 1.989 95 L HA -0.228 4.117 4.340 0.007 0.000 0.211 95 L C 2.528 179.411 176.870 0.020 0.000 1.071 95 L CA 1.325 56.179 54.840 0.023 0.000 0.749 95 L CB -0.810 41.260 42.059 0.018 0.000 0.890 95 L HN 0.153 nan 8.230 nan 0.000 0.431 96 A N -0.228 122.606 122.820 0.023 0.000 1.917 96 A HA -0.204 4.120 4.320 0.007 0.000 0.219 96 A C 2.303 179.899 177.584 0.020 0.000 1.182 96 A CA 2.212 54.260 52.037 0.019 0.000 0.633 96 A CB -1.029 17.983 19.000 0.020 0.000 0.819 96 A HN 0.246 nan 8.150 nan 0.000 0.448 97 V N -0.542 119.388 119.914 0.026 0.000 2.469 97 V HA -0.222 3.903 4.120 0.007 0.000 0.251 97 V C 2.384 178.492 176.094 0.025 0.000 1.064 97 V CA 1.743 64.059 62.300 0.027 0.000 1.066 97 V CB -0.728 31.115 31.823 0.034 0.000 0.667 97 V HN 0.465 nan 8.190 nan 0.000 0.461 98 L N -0.449 120.787 121.223 0.022 0.000 2.240 98 L HA 0.038 4.383 4.340 0.007 0.000 0.211 98 L C 2.411 179.287 176.870 0.011 0.000 1.106 98 L CA 1.409 56.259 54.840 0.016 0.000 0.793 98 L CB -1.013 41.053 42.059 0.010 0.000 0.927 98 L HN 0.232 nan 8.230 nan 0.000 0.446 99 R N -0.844 119.662 120.500 0.010 0.000 2.249 99 R HA -0.108 4.236 4.340 0.007 0.000 0.230 99 R C 1.639 177.943 176.300 0.007 0.000 1.121 99 R CA 1.494 57.597 56.100 0.006 0.000 0.997 99 R CB -0.052 30.252 30.300 0.006 0.000 0.867 99 R HN 0.466 nan 8.270 nan 0.000 0.465 100 V N -6.468 113.453 119.914 0.011 0.000 3.480 100 V HA 0.451 4.576 4.120 0.007 0.000 0.263 100 V C 1.035 177.138 176.094 0.015 0.000 1.442 100 V CA 0.559 62.866 62.300 0.011 0.000 1.053 100 V CB 0.890 32.720 31.823 0.012 0.000 0.846 100 V HN 0.109 nan 8.190 nan 0.000 0.440 101 A N 0.498 123.330 122.820 0.021 0.000 1.989 101 A HA 0.651 4.976 4.320 0.007 0.000 0.201 101 A C 1.876 179.477 177.584 0.030 0.000 1.720 101 A CA 1.005 53.059 52.037 0.029 0.000 0.956 101 A CB -0.035 18.988 19.000 0.038 0.000 1.094 101 A HN 1.852 nan 8.150 nan 0.000 0.561 102 G N -0.402 108.415 108.800 0.027 0.000 2.203 102 G HA2 -0.034 3.930 3.960 0.007 0.000 0.231 102 G HA3 -0.034 3.930 3.960 0.007 0.000 0.231 102 G C -0.134 174.787 174.900 0.036 0.000 1.058 102 G CA 0.258 45.372 45.100 0.024 0.000 0.781 102 G HN 1.206 nan 8.290 nan 0.000 0.496 103 S N 0.003 115.728 115.700 0.042 0.000 2.737 103 S HA 0.532 5.006 4.470 0.007 0.000 0.269 103 S C 0.338 174.968 174.600 0.050 0.000 1.150 103 S CA -0.853 57.376 58.200 0.048 0.000 1.077 103 S CB 1.292 64.527 63.200 0.057 0.000 1.075 103 S HN 0.580 nan 8.310 nan 0.000 0.476 104 L N 2.733 123.991 121.223 0.059 0.000 2.516 104 L HA 0.131 4.476 4.340 0.007 0.000 0.288 104 L C 0.326 177.235 176.870 0.065 0.000 1.246 104 L CA 0.093 54.978 54.840 0.075 0.000 0.844 104 L CB 0.144 42.272 42.059 0.116 0.000 1.106 104 L HN 0.466 nan 8.230 nan 0.000 0.509 105 Q N 1.231 121.068 119.800 0.063 0.000 2.394 105 Q HA 0.374 4.718 4.340 0.007 0.000 0.273 105 Q C -0.973 175.051 176.000 0.041 0.000 1.089 105 Q CA -0.988 54.842 55.803 0.045 0.000 0.812 105 Q CB 2.079 30.839 28.738 0.037 0.000 1.353 105 Q HN 0.328 nan 8.270 nan 0.000 0.438 106 K N 0.826 121.242 120.400 0.028 0.000 2.447 106 K HA 0.138 4.462 4.320 0.007 0.000 0.281 106 K C -0.044 176.565 176.600 0.015 0.000 1.031 106 K CA 0.295 56.592 56.287 0.017 0.000 1.019 106 K CB 0.395 32.900 32.500 0.009 0.000 0.918 106 K HN 0.391 nan 8.250 nan 0.000 0.476 107 S N 2.509 118.215 115.700 0.010 0.000 2.594 107 S HA 0.058 4.532 4.470 0.007 0.000 0.322 107 S C 1.142 175.744 174.600 0.003 0.000 1.085 107 S CA -0.702 57.504 58.200 0.010 0.000 1.116 107 S CB 1.216 64.427 63.200 0.017 0.000 0.979 107 S HN 0.712 nan 8.310 nan 0.000 0.465 108 T N 3.432 117.988 114.554 0.004 0.000 2.685 108 T HA -0.156 4.198 4.350 0.007 0.000 0.268 108 T C 1.558 176.260 174.700 0.004 0.000 1.034 108 T CA 2.047 64.149 62.100 0.002 0.000 1.149 108 T CB -0.363 68.508 68.868 0.004 0.000 0.860 108 T HN 0.726 nan 8.240 nan 0.000 0.449 109 E N 0.829 121.034 120.200 0.008 0.000 2.031 109 E HA -0.038 4.316 4.350 0.007 0.000 0.193 109 E C 1.654 178.261 176.600 0.011 0.000 0.994 109 E CA 1.156 57.562 56.400 0.011 0.000 0.800 109 E CB -1.010 28.697 29.700 0.012 0.000 0.752 109 E HN 0.648 nan 8.360 nan 0.000 0.447 116 S N 0.493 116.122 115.700 -0.120 0.000 2.507 116 S HA -0.027 4.447 4.470 0.007 0.000 0.235 116 S C 1.432 175.881 174.600 -0.252 0.000 0.988 116 S CA 1.135 59.203 58.200 -0.220 0.000 0.944 116 S CB 0.000 62.967 63.200 -0.390 0.000 0.762 116 S HN 0.324 nan 8.310 nan 0.000 0.526 117 L N 1.700 122.822 121.223 -0.167 0.000 2.298 117 L HA 0.273 4.617 4.340 0.007 0.000 0.209 117 L C 2.561 179.383 176.870 -0.079 0.000 1.084 117 L CA 0.975 55.745 54.840 -0.117 0.000 0.816 117 L CB -0.341 41.682 42.059 -0.060 0.000 0.967 117 L HN 0.402 nan 8.230 nan 0.000 0.460 118 V N -3.160 116.711 119.914 -0.072 0.000 2.548 118 V HA -0.152 3.973 4.120 0.007 0.000 0.249 118 V C 2.442 178.504 176.094 -0.054 0.000 1.055 118 V CA 0.890 63.155 62.300 -0.057 0.000 1.065 118 V CB -0.912 30.879 31.823 -0.053 0.000 0.681 118 V HN 0.237 nan 8.190 nan 0.000 0.462 119 K N 1.051 121.413 120.400 -0.064 0.000 2.144 119 K HA -0.089 4.236 4.320 0.007 0.000 0.209 119 K C 1.109 177.680 176.600 -0.048 0.000 1.047 119 K CA 1.047 57.301 56.287 -0.056 0.000 0.927 119 K CB -0.941 31.519 32.500 -0.067 0.000 0.716 119 K HN 0.464 nan 8.250 nan 0.000 0.454 120 I N 3.946 124.483 120.570 -0.055 0.000 2.662 120 I HA -0.073 4.101 4.170 0.007 0.000 0.285 120 I C -1.084 175.014 176.117 -0.032 0.000 1.161 120 I CA -1.522 59.753 61.300 -0.042 0.000 1.415 120 I CB -0.413 37.560 38.000 -0.044 0.000 1.385 120 I HN -0.047 nan 8.210 nan 0.000 0.552 121 P HA -0.224 nan 4.420 nan 0.000 0.211 121 P C 1.283 178.573 177.300 -0.018 0.000 1.181 121 P CA 1.697 64.785 63.100 -0.020 0.000 0.929 121 P CB 0.014 31.704 31.700 -0.017 0.000 0.789 122 E N 1.087 121.277 120.200 -0.017 0.000 2.049 122 E HA -0.198 4.156 4.350 0.007 0.000 0.198 122 E C 2.237 178.829 176.600 -0.013 0.000 1.007 122 E CA 1.687 58.079 56.400 -0.014 0.000 0.809 122 E CB -1.593 28.099 29.700 -0.013 0.000 0.749 122 E HN 0.487 nan 8.360 nan 0.000 0.450 123 I N -1.476 119.085 120.570 -0.016 0.000 3.684 123 I HA 0.057 4.231 4.170 0.007 0.000 0.304 123 I C 2.418 178.524 176.117 -0.018 0.000 1.278 123 I CA 0.399 61.690 61.300 -0.014 0.000 1.272 123 I CB -0.191 37.802 38.000 -0.013 0.000 1.029 123 I HN -0.043 nan 8.210 nan 0.000 0.458 124 Q N 1.909 121.697 119.800 -0.021 0.000 2.234 124 Q HA -0.203 4.142 4.340 0.007 0.000 0.206 124 Q C 2.322 178.310 176.000 -0.021 0.000 0.980 124 Q CA 1.908 57.697 55.803 -0.025 0.000 0.869 124 Q CB -0.045 28.678 28.738 -0.025 0.000 0.912 124 Q HN 0.744 nan 8.270 nan 0.000 0.436 125 A N 0.267 123.078 122.820 -0.015 0.000 1.849 125 A HA -0.158 4.166 4.320 0.007 0.000 0.217 125 A C 1.498 179.076 177.584 -0.010 0.000 1.202 125 A CA 1.844 53.874 52.037 -0.010 0.000 0.629 125 A CB -1.137 17.860 19.000 -0.006 0.000 0.834 125 A HN 0.477 nan 8.150 nan 0.000 0.447 129 E N 1.113 121.292 120.200 -0.036 0.000 2.060 129 E HA 0.001 4.356 4.350 0.007 0.000 0.189 129 E C 1.704 178.275 176.600 -0.048 0.000 0.974 129 E CA 0.531 56.916 56.400 -0.025 0.000 0.808 129 E CB 0.187 29.886 29.700 -0.002 0.000 0.768 129 E HN 0.223 nan 8.360 nan 0.000 0.453 130 L N 0.795 121.973 121.223 -0.075 0.000 1.990 130 L HA -0.231 4.113 4.340 0.007 0.000 0.213 130 L C 2.822 179.532 176.870 -0.266 0.000 1.072 130 L CA 1.455 56.188 54.840 -0.179 0.000 0.755 130 L CB -0.652 41.295 42.059 -0.186 0.000 0.889 130 L HN 0.232 nan 8.230 nan 0.000 0.432 131 S N -0.313 115.274 115.700 -0.189 0.000 2.378 131 S HA -0.344 4.131 4.470 0.007 0.000 0.229 131 S C 2.041 176.548 174.600 -0.154 0.000 1.052 131 S CA 2.281 60.378 58.200 -0.171 0.000 1.084 131 S CB -0.148 62.987 63.200 -0.108 0.000 0.950 131 S HN 0.287 nan 8.310 nan 0.000 0.440 132 K N 0.752 121.090 120.400 -0.103 0.000 2.026 132 K HA -0.036 4.289 4.320 0.007 0.000 0.208 132 K C 1.069 177.633 176.600 -0.061 0.000 1.048 132 K CA 1.097 57.346 56.287 -0.063 0.000 0.929 132 K CB -0.128 32.353 32.500 -0.031 0.000 0.713 132 K HN 0.503 nan 8.250 nan 0.000 0.439 137 A N 1.093 123.993 122.820 0.132 0.000 2.024 137 A HA 0.155 4.479 4.320 0.007 0.000 0.220 137 A C 1.439 179.094 177.584 0.118 0.000 1.164 137 A CA 2.111 54.257 52.037 0.182 0.000 0.643 137 A CB -0.755 18.481 19.000 0.394 0.000 0.806 137 A HN 1.008 nan 8.150 nan 0.000 0.451 138 G N -1.758 107.086 108.800 0.074 0.000 2.140 138 G HA2 -0.195 3.770 3.960 0.007 0.000 0.211 138 G HA3 -0.195 3.770 3.960 0.007 0.000 0.211 138 G C 0.514 175.438 174.900 0.040 0.000 1.013 138 G CA 0.269 45.396 45.100 0.045 0.000 0.705 138 G HN 0.472 nan 8.290 nan 0.000 0.508 139 I N -0.400 120.189 120.570 0.032 0.000 3.603 139 I HA 0.347 4.521 4.170 0.007 0.000 0.297 139 I C 1.054 177.156 176.117 -0.025 0.000 1.269 139 I CA 0.685 61.993 61.300 0.013 0.000 1.361 139 I CB 0.120 38.131 38.000 0.019 0.000 1.063 139 I HN 0.183 nan 8.210 nan 0.000 0.448 140 I N -0.174 120.372 120.570 -0.041 0.000 2.828 140 I HA 0.311 4.486 4.170 0.007 0.000 0.302 140 I C -0.462 175.637 176.117 -0.029 0.000 1.101 140 I CA -0.572 60.701 61.300 -0.045 0.000 1.031 140 I CB 2.671 40.626 38.000 -0.075 0.000 1.231 140 I HN -0.059 nan 8.210 nan 0.000 0.427 159 E N 0.965 121.165 120.200 0.000 0.000 2.385 159 E HA -0.017 4.337 4.350 0.007 0.000 0.194 159 E C 0.700 177.299 176.600 -0.000 0.000 1.013 159 E CA 0.664 57.064 56.400 0.000 0.000 0.866 159 E CB 0.397 30.097 29.700 -0.000 0.000 0.832 159 E HN 0.408 nan 8.360 nan 0.000 0.500 160 E N -0.369 119.831 120.200 -0.001 0.000 2.465 160 E HA 0.115 4.470 4.350 0.007 0.000 0.191 160 E C 1.197 177.797 176.600 -0.001 0.000 1.053 160 E CA 0.079 56.477 56.400 -0.003 0.000 0.869 160 E CB 0.492 30.189 29.700 -0.004 0.000 0.977 160 E HN 0.067 nan 8.360 nan 0.000 0.483 161 A N 1.978 124.799 122.820 0.001 0.000 2.235 161 A HA -0.060 4.264 4.320 0.007 0.000 0.208 161 A C 1.054 178.641 177.584 0.004 0.000 1.172 161 A CA 0.173 52.212 52.037 0.003 0.000 0.786 161 A CB -0.418 18.584 19.000 0.004 0.000 0.804 161 A HN 0.343 nan 8.150 nan 0.000 0.479 165 I N 1.421 122.003 120.570 0.019 0.000 2.099 165 I HA -0.128 4.047 4.170 0.007 0.000 0.239 165 I C 1.901 178.040 176.117 0.038 0.000 1.066 165 I CA 1.911 63.227 61.300 0.026 0.000 1.324 165 I CB -0.781 37.231 38.000 0.022 0.000 1.037 165 I HN -0.027 nan 8.210 nan 0.000 0.401 166 D N 0.336 120.755 120.400 0.032 0.000 2.228 166 D HA -0.206 4.439 4.640 0.007 0.000 0.203 166 D C 2.255 178.590 176.300 0.058 0.000 0.988 166 D CA 1.025 55.051 54.000 0.043 0.000 0.864 166 D CB -0.215 40.596 40.800 0.018 0.000 0.928 166 D HN 0.424 nan 8.370 nan 0.000 0.469 167 R N 0.034 120.556 120.500 0.036 0.000 2.056 167 R HA -0.023 4.322 4.340 0.007 0.000 0.227 167 R C 2.470 178.837 176.300 0.112 0.000 1.149 167 R CA 0.920 57.045 56.100 0.041 0.000 0.937 167 R CB -0.210 30.098 30.300 0.012 0.000 0.835 167 R HN 0.165 nan 8.270 nan 0.000 0.430 168 I N 1.264 121.883 120.570 0.080 0.000 2.335 168 I HA -0.303 3.871 4.170 0.007 0.000 0.251 168 I C 2.307 178.480 176.117 0.093 0.000 1.129 168 I CA 1.113 62.461 61.300 0.080 0.000 1.402 168 I CB -0.604 37.427 38.000 0.051 0.000 1.069 168 I HN 0.256 nan 8.210 nan 0.000 0.424 169 L N 0.434 121.716 121.223 0.098 0.000 1.956 169 L HA -0.265 4.079 4.340 0.007 0.000 0.216 169 L C 2.708 179.644 176.870 0.111 0.000 1.073 169 L CA 1.861 56.754 54.840 0.087 0.000 0.762 169 L CB -0.716 41.397 42.059 0.091 0.000 0.889 169 L HN 0.124 nan 8.230 nan 0.000 0.433 170 F N 1.022 120.974 119.950 0.004 0.000 2.065 170 F HA -0.285 4.243 4.527 0.001 0.000 0.298 170 F C 2.278 178.080 175.800 0.004 0.000 1.112 170 F CA 1.779 59.782 58.000 0.004 0.000 1.212 170 F CB -0.179 38.824 39.000 0.005 0.000 0.975 170 F HN 0.113 nan 8.300 nan 0.000 0.476 171 E N 0.338 120.698 120.200 0.267 0.000 2.495 171 E HA -0.112 4.242 4.350 0.007 0.000 0.204 171 E C 1.295 177.922 176.600 0.046 0.000 1.163 171 E CA 0.874 57.364 56.400 0.149 0.000 0.922 171 E CB -0.486 29.293 29.700 0.132 0.000 0.918 171 E HN 0.722 nan 8.360 nan 0.000 0.537 172 I N -5.869 114.701 120.570 0.000 0.000 5.285 172 I HA 0.046 4.220 4.170 0.007 0.000 0.351 172 I C 1.755 177.840 176.117 -0.053 0.000 1.206 172 I CA 0.153 61.442 61.300 -0.018 0.000 1.527 172 I CB 0.302 38.303 38.000 0.002 0.000 1.694 172 I HN -0.134 nan 8.210 nan 0.000 0.585 173 T N 1.286 115.792 114.554 -0.081 0.000 3.100 173 T HA 0.386 4.740 4.350 0.007 0.000 0.253 173 T C 1.149 175.736 174.700 -0.188 0.000 1.118 173 T CA 0.914 62.949 62.100 -0.108 0.000 1.058 173 T CB -0.443 68.371 68.868 -0.091 0.000 0.953 173 T HN 1.047 nan 8.240 nan 0.000 0.515 174 A N -0.334 122.337 122.820 -0.249 0.000 2.739 174 A HA 0.141 4.466 4.320 0.007 0.000 0.296 174 A C 1.644 178.928 177.584 -0.499 0.000 1.488 174 A CA 1.080 52.930 52.037 -0.311 0.000 0.746 174 A CB -2.306 16.594 19.000 -0.166 0.000 1.047 174 A HN 1.982 nan 8.150 nan 0.000 0.477 175 G N -2.814 105.402 108.800 -0.974 0.000 2.157 175 G HA2 0.106 4.071 3.960 0.007 0.000 0.248 175 G HA3 0.106 4.071 3.960 0.007 0.000 0.248 175 G C 1.244 175.902 174.900 -0.404 0.000 0.979 175 G CA 1.212 45.640 45.100 -1.121 0.000 0.650 175 G HN 2.368 nan 8.290 nan 0.000 0.529 176 A N -0.892 121.768 122.820 -0.268 0.000 2.132 176 A HA 0.725 5.049 4.320 0.007 0.000 0.213 176 A C 0.944 178.508 177.584 -0.033 0.000 1.154 176 A CA 1.150 53.124 52.037 -0.106 0.000 0.753 176 A CB 0.216 19.168 19.000 -0.081 0.000 0.826 176 A HN 0.792 nan 8.150 nan 0.000 0.469 177 L N -2.756 118.461 121.223 -0.011 0.000 2.424 177 L HA 0.612 4.957 4.340 0.007 0.000 0.258 177 L C 0.794 177.779 176.870 0.190 0.000 0.995 177 L CA -0.187 54.696 54.840 0.072 0.000 0.821 177 L CB 2.041 44.124 42.059 0.041 0.000 1.383 177 L HN 0.537 nan 8.230 nan 0.000 0.410 178 G N 1.921 110.817 108.800 0.159 0.000 2.539 178 G HA2 -0.229 3.735 3.960 0.007 0.000 0.256 178 G HA3 -0.229 3.735 3.960 0.007 0.000 0.256 178 G C -0.856 174.148 174.900 0.174 0.000 1.233 178 G CA -0.226 44.970 45.100 0.160 0.000 0.936 178 G HN 0.531 nan 8.290 nan 0.000 0.571 179 K N -0.206 120.215 120.400 0.036 0.000 2.541 179 K HA 0.760 5.084 4.320 0.007 0.000 0.250 179 K C 1.069 177.268 176.600 -0.668 0.000 0.950 179 K CA 0.467 56.632 56.287 -0.203 0.000 0.805 179 K CB 1.303 33.731 32.500 -0.121 0.000 1.166 179 K HN 1.297 nan 8.250 nan 0.000 0.430 180 A N 4.443 126.441 122.820 -1.371 0.000 1.923 180 A HA -0.171 4.153 4.320 0.007 0.000 0.222 180 A C -1.075 176.110 177.584 -0.665 0.000 1.258 180 A CA 1.527 52.590 52.037 -1.625 0.000 0.670 180 A CB -1.757 16.751 19.000 -0.821 0.000 0.834 180 A HN 0.637 nan 8.150 nan 0.000 0.470 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 62.980 63.100 -0.200 0.000 0.800 181 P CB 0.000 31.619 31.700 -0.136 0.000 0.726